For BMRB entry 18533:
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For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 124.774 -4.924
RESID 1 (M): HA 4.500 4.500 4.515 -0.015
RESID 1 (M): CA 55.450 55.450 54.785 0.665
RESID 1 (M): CB 33.170 33.170 32.751 0.419
RESID 1 (M): H 8.140 8.140 8.481 -0.341
RESID 2 (S): N 117.000 117.000 119.497 -2.497
RESID 2 (S): HA 4.430 4.430 4.480 -0.050
RESID 2 (S): CA 58.320 58.320 57.936 0.384
RESID 2 (S): CB 63.990 63.990 63.496 0.494
RESID 2 (S): H 8.340 8.340 8.177 0.163
RESID 3 (D): N 123.200 123.200 127.662 -4.462
RESID 3 (D): HA 4.860 4.860 4.680 0.180
RESID 3 (D): CA 52.880 52.880 53.203 -0.323
RESID 3 (D): CB 40.800 40.800 40.533 0.267
RESID 3 (D): H 8.260 8.260 8.304 -0.044
RESID 4 (P): HA 4.400 4.400 4.473 -0.073
RESID 4 (P): CA 62.820 62.820 62.452 0.368
RESID 4 (P): CB 31.910 31.910 32.464 -0.554
RESID 5 (L): N 123.160 123.160 120.799 2.361
RESID 5 (L): HA 4.390 4.390 4.491 -0.101
RESID 5 (L): CA 55.280 55.280 54.599 0.681
RESID 5 (L): CB 44.350 44.350 43.028 1.322
RESID 5 (L): H 7.670 7.670 7.993 -0.323
RESID 6 (H): N 127.160 127.160 119.167 7.993
RESID 6 (H): HA 6.030 6.030 5.139 0.891
RESID 6 (H): CA 52.900 52.900 54.621 -1.721
RESID 6 (H): CB 32.130 32.130 31.413 0.717
RESID 6 (H): H 10.080 10.080 8.643 1.437
RESID 7 (V): N 128.620 128.620 127.473 1.147
RESID 7 (V): HA 4.500 4.500 4.829 -0.329
RESID 7 (V): CA 60.800 60.800 61.635 -0.835
RESID 7 (V): CB 34.800 34.800 31.846 2.954
RESID 7 (V): H 8.930 8.930 8.449 0.481
RESID 8 (T): N 121.530 121.530 122.569 -1.039
RESID 8 (T): HA 5.270 5.270 4.737 0.533
RESID 8 (T): CA 58.520 58.520 58.894 -0.374
RESID 8 (T): CB 70.750 70.750 69.461 1.289
RESID 8 (T): H 7.970 7.970 8.916 -0.946
RESID 9 (F): N 125.360 125.360 128.136 -2.776
RESID 9 (F): HA 5.210 5.210 5.019 0.191
RESID 9 (F): CA 56.310 56.310 56.002 0.308
RESID 9 (F): CB 42.830 42.830 39.476 3.354
RESID 9 (F): H 8.180 8.180 8.164 0.016
RESID 10 (V): N 121.120 121.120 122.539 -1.419
RESID 10 (V): HA 5.360 5.360 5.394 -0.034
RESID 10 (V): CA 60.420 60.420 60.844 -0.424
RESID 10 (V): CB 35.550 35.550 33.654 1.896
RESID 10 (V): H 8.710 8.710 9.272 -0.562
RESID 11 (C): N 123.270 123.270 125.420 -2.150
RESID 11 (C): HA 3.260 3.260 4.341 -1.081
RESID 11 (C): CA 57.630 57.630 55.895 1.735
RESID 11 (C): CB 30.350 30.350 31.286 -0.936
RESID 11 (C): H 7.940 7.940 8.472 -0.532
RESID 12 (T): HA 5.010 5.010 4.094 0.916
RESID 12 (T): CA 64.870 64.870 63.484 1.386
RESID 12 (T): CB 69.180 69.180 67.391 1.789
RESID 13 (G): CA 44.960 44.960 45.261 -0.301
RESID 14 (N): N 119.960 119.960 116.995 2.965
RESID 14 (N): HA 3.930 3.930 4.389 -0.459
RESID 14 (N): CA 54.870 54.870 54.252 0.619
RESID 14 (N): CB 40.670 40.670 37.255 3.415
RESID 14 (N): H 9.280 9.280 8.619 0.661
RESID 15 (I): N 101.060 101.060 109.775 -8.715
RESID 15 (I): HA 4.680 4.680 4.731 -0.051
RESID 15 (I): CA 62.790 62.790 61.606 1.183
RESID 15 (I): CB 42.140 42.140 39.089 3.051
RESID 15 (I): H 7.100 7.100 7.971 -0.871
RESID 16 (C): N 116.020 116.020 119.833 -3.813
RESID 16 (C): HA 4.940 4.940 4.569 0.371
RESID 16 (C): CA 60.060 60.060 59.970 0.090
RESID 16 (C): CB 28.950 28.950 29.195 -0.245
RESID 16 (C): H 7.700 7.700 7.995 -0.295
RESID 18 (S): N 122.340 122.340 114.911 7.429
RESID 18 (S): HA 3.810 3.810 4.248 -0.438
RESID 18 (S): CA 62.710 62.710 63.378 -0.668
RESID 18 (S): CB 64.860 64.860 61.175 3.685
RESID 18 (S): H 11.420 11.420 8.476 2.944
RESID 19 (P): HA 3.970 3.970 4.260 -0.290
RESID 19 (P): CA 65.030 65.030 64.899 0.131
RESID 19 (P): CB 28.690 28.690 30.900 -2.210
RESID 20 (M): N 112.430 112.430 119.077 -6.647
RESID 20 (M): HA 3.730 3.730 3.977 -0.247
RESID 20 (M): CA 60.160 60.160 58.248 1.912
RESID 20 (M): CB 33.040 33.040 31.420 1.620
RESID 20 (M): H 6.310 6.310 7.483 -1.173
RESID 21 (A): N 117.800 117.800 119.970 -2.170
RESID 21 (A): HA 3.400 3.400 3.781 -0.381
RESID 21 (A): CA 54.990 54.990 54.445 0.545
RESID 21 (A): CB 16.490 16.490 17.684 -1.194
RESID 21 (A): H 6.550 6.550 7.488 -0.938
RESID 22 (E): N 115.520 115.520 118.574 -3.054
RESID 22 (E): HA 3.680 3.680 4.081 -0.401
RESID 22 (E): CA 59.550 59.550 59.725 -0.175
RESID 22 (E): CB 29.790 29.790 29.734 0.056
RESID 22 (E): H 7.800 7.800 7.600 0.200
RESID 23 (K): N 114.220 114.220 116.229 -2.009
RESID 23 (K): HA 4.000 4.000 4.126 -0.126
RESID 23 (K): CA 57.760 57.760 58.004 -0.244
RESID 23 (K): CB 30.800 30.800 32.358 -1.558
RESID 23 (K): H 8.040 8.040 7.410 0.630
RESID 24 (M): N 115.250 115.250 119.526 -4.276
RESID 24 (M): HA 3.950 3.950 3.694 0.256
RESID 24 (M): CA 57.980 57.980 58.529 -0.549
RESID 24 (M): CB 35.500 35.500 32.064 3.436
RESID 24 (M): H 7.610 7.610 7.437 0.173
RESID 25 (F): N 119.090 119.090 116.175 2.915
RESID 25 (F): HA 4.340 4.340 4.515 -0.175
RESID 25 (F): CA 60.030 60.030 60.022 0.008
RESID 25 (F): CB 39.460 39.460 37.388 2.072
RESID 25 (F): H 8.560 8.560 7.883 0.677
RESID 26 (A): N 117.830 117.830 122.544 -4.714
RESID 26 (A): HA 3.930 3.930 3.560 0.370
RESID 26 (A): CA 56.060 56.060 55.086 0.974
RESID 26 (A): CB 18.410 18.410 17.799 0.611
RESID 26 (A): H 8.800 8.800 7.159 1.641
RESID 27 (Q): N 117.550 117.550 118.290 -0.740
RESID 27 (Q): HA 4.050 4.050 3.936 0.114
RESID 27 (Q): CA 59.610 59.610 58.872 0.738
RESID 27 (Q): CB 28.450 28.450 27.816 0.634
RESID 27 (Q): H 7.690 7.690 7.759 -0.069
RESID 28 (Q): N 117.530 117.530 119.731 -2.201
RESID 28 (Q): HA 4.140 4.140 4.018 0.122
RESID 28 (Q): CA 59.180 59.180 58.755 0.425
RESID 28 (Q): CB 28.110 28.110 28.917 -0.807
RESID 28 (Q): H 8.210 8.210 7.502 0.708
RESID 29 (L): N 119.330 119.330 119.491 -0.161
RESID 29 (L): HA 3.930 3.930 4.007 -0.077
RESID 29 (L): CA 58.080 58.080 57.898 0.182
RESID 29 (L): CB 41.900 41.900 41.436 0.464
RESID 29 (L): H 8.540 8.540 8.372 0.168
RESID 30 (R): N 120.880 120.880 118.067 2.813
RESID 30 (R): HA 3.970 3.970 4.081 -0.111
RESID 30 (R): CA 59.790 59.790 59.102 0.688
RESID 30 (R): CB 29.520 29.520 29.352 0.169
RESID 30 (R): H 8.050 8.050 8.041 0.009
RESID 31 (H): N 119.770 119.770 118.425 1.345
RESID 31 (H): HA 4.550 4.550 4.426 0.124
RESID 31 (H): CA 58.080 58.080 58.306 -0.226
RESID 31 (H): CB 30.710 30.710 30.253 0.457
RESID 31 (H): H 8.440 8.440 8.444 -0.004
RESID 32 (R): N 115.430 115.430 117.378 -1.948
RESID 32 (R): HA 4.590 4.590 4.499 0.091
RESID 32 (R): CA 55.970 55.970 56.204 -0.234
RESID 32 (R): CB 31.220 31.220 31.866 -0.647
RESID 32 (R): H 7.500 7.500 7.937 -0.437
RESID 33 (G): N 106.730 106.730 108.837 -2.107
RESID 33 (G): CA 46.200 46.200 45.038 1.162
RESID 33 (G): H 7.750 7.750 8.319 -0.569
RESID 34 (L): N 119.980 119.980 117.970 2.010
RESID 34 (L): HA 4.680 4.680 4.861 -0.181
RESID 34 (L): CA 54.150 54.150 53.615 0.535
RESID 34 (L): CB 43.190 43.190 42.324 0.866
RESID 34 (L): H 7.980 7.980 8.481 -0.501
RESID 35 (G): N 108.660 108.660 109.079 -0.419
RESID 35 (G): CA 47.100 47.100 47.637 -0.537
RESID 35 (G): H 8.830 8.830 8.072 0.758
RESID 36 (D): N 115.360 115.360 117.888 -2.528
RESID 36 (D): HA 4.770 4.770 4.561 0.209
RESID 36 (D): CA 54.390 54.390 54.944 -0.555
RESID 36 (D): CB 41.170 41.170 40.824 0.346
RESID 36 (D): H 8.300 8.300 8.305 -0.005
RESID 37 (A): N 121.460 121.460 119.656 1.804
RESID 37 (A): HA 4.310 4.310 4.322 -0.012
RESID 37 (A): CA 52.950 52.950 53.015 -0.065
RESID 37 (A): CB 20.850 20.850 20.315 0.535
RESID 37 (A): H 7.380 7.380 7.670 -0.290
RESID 38 (V): N 115.660 115.660 116.741 -1.081
RESID 38 (V): HA 4.800 4.800 4.529 0.271
RESID 38 (V): CA 60.040 60.040 60.415 -0.375
RESID 38 (V): CB 35.190 35.190 34.657 0.533
RESID 38 (V): H 7.100 7.100 7.646 -0.546
RESID 39 (R): N 129.230 129.230 129.802 -0.572
RESID 39 (R): HA 4.540 4.540 4.525 0.015
RESID 39 (R): CA 54.710 54.710 53.109 1.601
RESID 39 (R): CB 32.320 32.320 28.955 3.365
RESID 39 (R): H 9.730 9.730 8.605 1.125
RESID 40 (V): N 126.240 126.240 125.300 0.940
RESID 40 (V): HA 5.690 5.690 4.671 1.019
RESID 40 (V): CA 60.560 60.560 61.458 -0.897
RESID 40 (V): CB 33.940 33.940 33.541 0.399
RESID 40 (V): H 8.610 8.610 8.071 0.539
RESID 41 (T): N 117.310 117.310 119.085 -1.775
RESID 41 (T): HA 4.890 4.890 4.772 0.118
RESID 41 (T): CA 60.300 60.300 60.104 0.196
RESID 41 (T): CB 73.890 73.890 71.400 2.490
RESID 41 (T): H 8.870 8.870 8.753 0.117
RESID 42 (S): N 109.960 109.960 113.109 -3.149
RESID 42 (S): HA 5.720 5.720 4.974 0.746
RESID 42 (S): CA 58.090 58.090 57.898 0.193
RESID 42 (S): CB 65.870 65.870 66.620 -0.749
RESID 42 (S): H 8.060 8.060 8.678 -0.618
RESID 43 (A): N 119.200 119.200 119.981 -0.781
RESID 43 (A): HA 4.260 4.260 5.057 -0.797
RESID 43 (A): CA 51.180 51.180 51.743 -0.563
RESID 43 (A): CB 20.830 20.830 22.099 -1.269
RESID 43 (A): H 8.710 8.710 9.053 -0.343
RESID 44 (G): N 104.090 104.090 106.460 -2.370
RESID 44 (G): CA 42.540 42.540 44.145 -1.605
RESID 44 (G): H 8.670 8.670 8.257 0.413
RESID 45 (T): N 114.060 114.060 115.922 -1.862
RESID 45 (T): HA 4.080 4.080 4.174 -0.094
RESID 45 (T): CA 64.680 64.680 64.380 0.300
RESID 45 (T): CB 67.880 67.880 68.790 -0.909
RESID 45 (T): H 9.120 9.120 8.420 0.700
RESID 46 (G): N 110.380 110.380 108.248 2.132
RESID 46 (G): CA 43.830 43.830 43.801 0.029
RESID 46 (G): H 8.930 8.930 8.443 0.487
RESID 47 (N): N 113.440 113.440 117.352 -3.912
RESID 47 (N): HA 4.490 4.490 4.341 0.149
RESID 47 (N): CA 51.760 51.760 54.227 -2.467
RESID 47 (N): CB 38.850 38.850 36.932 1.918
RESID 47 (N): H 7.600 7.600 7.591 0.009
RESID 48 (W): N 117.300 117.300 121.171 -3.871
RESID 48 (W): HA 3.900 3.900 4.387 -0.487
RESID 48 (W): CA 60.860 60.860 60.369 0.491
RESID 48 (W): CB 28.520 28.520 28.952 -0.432
RESID 48 (W): H 6.920 6.920 8.657 -1.737
RESID 49 (H): N 111.590 111.590 115.107 -3.517
RESID 49 (H): HA 4.880 4.880 4.818 0.062
RESID 49 (H): CA 53.860 53.860 55.533 -1.673
RESID 49 (H): CB 31.040 31.040 30.026 1.014
RESID 49 (H): H 8.620 8.620 8.436 0.184
RESID 50 (V): N 119.010 119.010 120.762 -1.752
RESID 50 (V): HA 3.200 3.200 3.823 -0.623
RESID 50 (V): CA 65.680 65.680 64.397 1.284
RESID 50 (V): CB 31.390 31.390 32.019 -0.629
RESID 50 (V): H 6.880 6.880 7.486 -0.606
RESID 51 (G): N 115.450 115.450 116.455 -1.005
RESID 51 (G): CA 44.940 44.940 45.365 -0.426
RESID 51 (G): H 9.120 9.120 9.305 -0.185
RESID 52 (S): N 116.620 116.620 116.222 0.398
RESID 52 (S): HA 4.610 4.610 4.745 -0.135
RESID 52 (S): CA 59.310 59.310 58.729 0.581
RESID 52 (S): CB 64.630 64.630 65.174 -0.544
RESID 52 (S): H 8.430 8.430 8.009 0.421
RESID 53 (C): N 118.690 118.690 117.660 1.030
RESID 53 (C): HA 5.100 5.100 5.395 -0.295
RESID 53 (C): CA 57.670 57.670 56.253 1.417
RESID 53 (C): CB 28.350 28.350 31.577 -3.227
RESID 53 (C): H 8.170 8.170 8.446 -0.276
RESID 54 (A): N 118.580 118.580 123.850 -5.270
RESID 54 (A): HA 4.120 4.120 4.179 -0.059
RESID 54 (A): CA 52.640 52.640 52.894 -0.254
RESID 54 (A): CB 16.630 16.630 19.194 -2.564
RESID 54 (A): H 8.420 8.420 8.565 -0.145
RESID 55 (D): N 121.500 121.500 123.815 -2.315
RESID 55 (D): HA 4.340 4.340 4.369 -0.029
RESID 55 (D): CA 55.050 55.050 54.717 0.333
RESID 55 (D): CB 46.060 46.060 42.881 3.179
RESID 55 (D): H 8.470 8.470 8.488 -0.018
RESID 56 (E): N 127.840 127.840 126.578 1.262
RESID 56 (E): HA 4.040 4.040 3.791 0.249
RESID 56 (E): CA 59.640 59.640 59.194 0.446
RESID 56 (E): CB 29.500 29.500 29.268 0.232
RESID 56 (E): H 9.230 9.230 8.799 0.431
RESID 57 (R): N 120.820 120.820 117.827 2.993
RESID 57 (R): HA 3.810 3.810 3.658 0.152
RESID 57 (R): CA 58.150 58.150 58.354 -0.204
RESID 57 (R): CB 27.270 27.270 28.803 -1.533
RESID 57 (R): H 9.220 9.220 8.845 0.375
RESID 58 (A): N 121.590 121.590 122.385 -0.795
RESID 58 (A): HA 4.160 4.160 4.117 0.043
RESID 58 (A): CA 54.780 54.780 54.373 0.406
RESID 58 (A): CB 18.490 18.490 18.127 0.363
RESID 58 (A): H 6.680 6.680 7.521 -0.841
RESID 59 (A): N 118.970 118.970 121.487 -2.517
RESID 59 (A): HA 3.860 3.860 3.933 -0.073
RESID 59 (A): CA 55.020 55.020 55.170 -0.150
RESID 59 (A): CB 18.070 18.070 18.338 -0.268
RESID 59 (A): H 8.540 8.540 8.228 0.312
RESID 60 (G): N 104.160 104.160 106.880 -2.720
RESID 60 (G): CA 47.270 47.270 46.824 0.446
RESID 60 (G): H 8.210 8.210 7.729 0.481
RESID 61 (V): N 122.820 122.820 123.212 -0.392
RESID 61 (V): HA 3.850 3.850 3.457 0.393
RESID 61 (V): CA 66.250 66.250 66.596 -0.346
RESID 61 (V): CB 31.890 31.890 31.842 0.048
RESID 61 (V): H 7.310 7.310 7.599 -0.289
RESID 62 (L): N 120.310 120.310 118.343 1.967
RESID 62 (L): HA 3.980 3.980 4.240 -0.260
RESID 62 (L): CA 58.950 58.950 58.203 0.747
RESID 62 (L): CB 41.500 41.500 41.568 -0.068
RESID 62 (L): H 8.090 8.090 8.409 -0.319
RESID 63 (R): N 119.440 119.440 119.382 0.058
RESID 63 (R): HA 4.180 4.180 4.262 -0.082
RESID 63 (R): CA 59.450 59.450 58.824 0.626
RESID 63 (R): CB 30.380 30.380 29.590 0.790
RESID 63 (R): H 8.740 8.740 8.285 0.455
RESID 64 (A): N 122.560 122.560 121.619 0.941
RESID 64 (A): HA 4.030 4.030 4.081 -0.051
RESID 64 (A): CA 54.540 54.540 54.082 0.458
RESID 64 (A): CB 18.080 18.080 18.255 -0.175
RESID 64 (A): H 7.910 7.910 7.950 -0.040
RESID 65 (H): N 112.690 112.690 114.797 -2.107
RESID 65 (H): HA 4.640 4.640 4.687 -0.047
RESID 65 (H): CA 55.500 55.500 56.080 -0.580
RESID 65 (H): CB 30.320 30.320 30.026 0.294
RESID 65 (H): H 7.410 7.410 7.843 -0.433
RESID 66 (G): N 107.440 107.440 107.293 0.147
RESID 66 (G): CA 46.360 46.360 45.251 1.109
RESID 66 (G): H 7.850 7.850 7.563 0.287
RESID 67 (Y): N 119.940 119.940 120.479 -0.539
RESID 67 (Y): HA 4.800 4.800 4.745 0.055
RESID 67 (Y): CA 57.100 57.100 56.352 0.748
RESID 67 (Y): CB 39.860 39.860 39.198 0.662
RESID 67 (Y): H 8.380 8.380 8.291 0.089
RESID 68 (P): HA 4.560 4.560 4.557 0.003
RESID 68 (P): CA 62.600 62.600 62.802 -0.202
RESID 68 (P): CB 32.810 32.810 32.744 0.066
RESID 69 (T): N 100.660 100.660 106.354 -5.694
RESID 69 (T): HA 4.300 4.300 4.409 -0.109
RESID 69 (T): CA 61.250 61.250 60.840 0.410
RESID 69 (T): CB 70.740 70.740 70.001 0.739
RESID 69 (T): H 7.860 7.860 7.977 -0.117
RESID 70 (D): N 122.880 122.880 122.658 0.222
RESID 70 (D): HA 4.410 4.410 4.569 -0.159
RESID 70 (D): CA 55.870 55.870 54.948 0.922
RESID 70 (D): CB 40.970 40.970 41.618 -0.648
RESID 70 (D): H 7.940 7.940 7.837 0.103
RESID 71 (H): N 121.720 121.720 122.953 -1.233
RESID 71 (H): HA 4.700 4.700 4.767 -0.067
RESID 71 (H): CA 57.390 57.390 55.947 1.443
RESID 71 (H): CB 35.340 35.340 32.445 2.895
RESID 71 (H): H 8.000 8.000 8.233 -0.233
RESID 72 (R): N 125.760 125.760 124.889 0.871
RESID 72 (R): HA 4.290 4.290 4.942 -0.652
RESID 72 (R): CA 54.430 54.430 54.244 0.186
RESID 72 (R): CB 32.310 32.310 31.767 0.543
RESID 72 (R): H 7.230 7.230 8.127 -0.897
RESID 73 (A): N 127.970 127.970 129.183 -1.213
RESID 73 (A): HA 4.630 4.630 4.271 0.359
RESID 73 (A): CA 52.180 52.180 52.623 -0.443
RESID 73 (A): CB 18.900 18.900 20.384 -1.484
RESID 73 (A): H 9.090 9.090 8.236 0.854
RESID 74 (A): N 126.090 126.090 124.988 1.102
RESID 74 (A): HA 4.790 4.790 4.786 0.004
RESID 74 (A): CA 50.970 50.970 50.473 0.497
RESID 74 (A): CB 23.620 23.620 21.699 1.921
RESID 74 (A): H 9.410 9.410 8.150 1.260
RESID 75 (Q): N 123.260 123.260 119.254 4.006
RESID 75 (Q): HA 4.950 4.950 4.781 0.169
RESID 75 (Q): CA 53.550 53.550 53.587 -0.037
RESID 75 (Q): CB 30.050 30.050 31.575 -1.525
RESID 75 (Q): H 8.800 8.800 8.432 0.368
RESID 76 (V): N 125.510 125.510 123.144 2.366
RESID 76 (V): HA 3.300 3.300 3.593 -0.293
RESID 76 (V): CA 63.580 63.580 63.400 0.180
RESID 76 (V): CB 32.490 32.490 29.571 2.919
RESID 76 (V): H 8.550 8.550 8.100 0.450
RESID 77 (G): N 121.850 121.850 116.667 5.183
RESID 77 (G): CA 43.840 43.840 44.029 -0.188
RESID 77 (G): H 10.930 10.930 7.835 3.095
RESID 78 (T): N 115.210 115.210 116.186 -0.976
RESID 78 (T): HA 3.700 3.700 3.914 -0.214
RESID 78 (T): CA 66.440 66.440 67.628 -1.188
RESID 78 (T): CB 68.770 68.770 68.796 -0.026
RESID 78 (T): H 8.540 8.540 8.421 0.119
RESID 79 (E): N 119.360 119.360 119.446 -0.086
RESID 79 (E): HA 3.960 3.960 4.011 -0.051
RESID 79 (E): CA 59.030 59.030 58.987 0.043
RESID 79 (E): CB 29.060 29.060 28.619 0.441
RESID 79 (E): H 9.110 9.110 8.908 0.202
RESID 80 (H): N 118.380 118.380 117.221 1.159
RESID 80 (H): HA 3.940 3.940 4.246 -0.306
RESID 80 (H): CA 60.420 60.420 58.883 1.536
RESID 80 (H): CB 30.930 30.930 30.125 0.805
RESID 80 (H): H 7.040 7.040 7.418 -0.378
RESID 81 (L): N 114.010 114.010 120.033 -6.023
RESID 81 (L): HA 3.900 3.900 4.056 -0.155
RESID 81 (L): CA 56.680 56.680 56.967 -0.287
RESID 81 (L): CB 40.730 40.730 41.511 -0.781
RESID 81 (L): H 7.850 7.850 8.316 -0.466
RESID 82 (A): N 119.050 119.050 117.840 1.210
RESID 82 (A): HA 4.390 4.390 4.205 0.185
RESID 82 (A): CA 51.200 51.200 51.380 -0.180
RESID 82 (A): CB 19.180 19.180 18.901 0.279
RESID 82 (A): H 6.950 6.950 7.437 -0.487
RESID 83 (A): N 122.500 122.500 121.457 1.043
RESID 83 (A): HA 3.760 3.760 4.178 -0.418
RESID 83 (A): CA 53.350 53.350 51.896 1.454
RESID 83 (A): CB 17.320 17.320 19.417 -2.097
RESID 83 (A): H 7.280 7.280 7.316 -0.036
RESID 84 (D): N 118.740 118.740 120.309 -1.569
RESID 84 (D): HA 4.410 4.410 4.774 -0.364
RESID 84 (D): CA 57.640 57.640 56.078 1.562
RESID 84 (D): CB 42.900 42.900 42.315 0.585
RESID 84 (D): H 8.440 8.440 8.452 -0.012
RESID 85 (L): N 115.180 115.180 118.798 -3.618
RESID 85 (L): HA 4.180 4.180 4.880 -0.700
RESID 85 (L): CA 55.040 55.040 53.864 1.177
RESID 85 (L): CB 45.170 45.170 44.733 0.437
RESID 85 (L): H 7.280 7.280 8.223 -0.943
RESID 86 (L): N 128.140 128.140 127.487 0.653
RESID 86 (L): HA 4.690 4.690 4.941 -0.251
RESID 86 (L): CA 55.380 55.380 53.774 1.606
RESID 86 (L): CB 42.170 42.170 42.697 -0.527
RESID 86 (L): H 8.780 8.780 8.946 -0.166
RESID 87 (V): N 122.630 122.630 127.145 -4.515
RESID 87 (V): HA 4.630 4.630 4.921 -0.291
RESID 87 (V): CA 59.910 59.910 61.339 -1.429
RESID 87 (V): CB 30.840 30.840 30.952 -0.112
RESID 87 (V): H 9.010 9.010 8.999 0.011
RESID 88 (A): N 129.820 129.820 131.650 -1.830
RESID 88 (A): HA 4.520 4.520 4.860 -0.340
RESID 88 (A): CA 50.780 50.780 51.532 -0.752
RESID 88 (A): CB 20.780 20.780 21.175 -0.395
RESID 88 (A): H 8.590 8.590 9.101 -0.511
RESID 89 (L): N 129.280 129.280 119.398 9.882
RESID 89 (L): HA 4.310 4.310 4.714 -0.404
RESID 89 (L): CA 55.450 55.450 54.642 0.808
RESID 89 (L): CB 38.020 38.020 41.893 -3.873
RESID 89 (L): H 8.570 8.570 8.588 -0.018
RESID 90 (D): N 126.910 126.910 116.752 10.158
RESID 90 (D): HA 4.800 4.800 4.739 0.061
RESID 90 (D): CA 52.950 52.950 53.086 -0.136
RESID 90 (D): CB 43.810 43.810 43.122 0.688
RESID 90 (D): H 11.450 11.450 7.539 3.911
RESID 91 (R): N 116.950 116.950 120.928 -3.978
RESID 91 (R): HA 4.020 4.020 3.820 0.200
RESID 91 (R): CA 58.830 58.830 59.720 -0.890
RESID 91 (R): CB 30.280 30.280 29.680 0.600
RESID 91 (R): H 8.650 8.650 8.345 0.305
RESID 92 (N): N 120.740 120.740 118.014 2.726
RESID 92 (N): HA 4.380 4.380 4.556 -0.176
RESID 92 (N): CA 56.130 56.130 55.717 0.413
RESID 92 (N): CB 37.620 37.620 37.869 -0.249
RESID 92 (N): H 8.610 8.610 7.881 0.729
RESID 93 (H): N 121.170 121.170 120.412 0.758
RESID 93 (H): HA 4.190 4.190 4.192 -0.002
RESID 93 (H): CA 59.510 59.510 59.295 0.215
RESID 93 (H): CB 31.380 31.380 29.725 1.655
RESID 93 (H): H 7.430 7.430 8.700 -1.270
RESID 94 (A): N 118.270 118.270 121.080 -2.810
RESID 94 (A): HA 3.740 3.740 3.952 -0.212
RESID 94 (A): CA 55.500 55.500 55.472 0.028
RESID 94 (A): CB 17.970 17.970 18.318 -0.348
RESID 94 (A): H 7.190 7.190 8.176 -0.986
RESID 95 (R): N 117.190 117.190 119.342 -2.152
RESID 95 (R): HA 3.910 3.910 4.042 -0.132
RESID 95 (R): CA 59.500 59.500 59.322 0.178
RESID 95 (R): CB 30.230 30.230 30.072 0.158
RESID 95 (R): H 7.600 7.600 7.688 -0.088
RESID 96 (L): N 120.700 120.700 119.672 1.028
RESID 96 (L): HA 4.080 4.080 3.972 0.108
RESID 96 (L): CA 57.900 57.900 57.749 0.151
RESID 96 (L): CB 41.340 41.340 41.730 -0.390
RESID 96 (L): H 7.990 7.990 8.139 -0.149
RESID 97 (L): N 118.390 118.390 118.263 0.127
RESID 97 (L): HA 3.910 3.910 3.840 0.070
RESID 97 (L): CA 58.100 58.100 58.037 0.063
RESID 97 (L): CB 41.890 41.890 41.226 0.664
RESID 97 (L): H 8.210 8.210 8.228 -0.018
RESID 98 (R): N 117.470 117.470 117.983 -0.513
RESID 98 (R): HA 4.480 4.480 4.069 0.411
RESID 98 (R): CA 58.360 58.360 59.023 -0.663
RESID 98 (R): CB 28.740 28.740 29.715 -0.975
RESID 98 (R): H 7.740 7.740 7.891 -0.151
RESID 99 (Q): N 121.400 121.400 118.515 2.885
RESID 99 (Q): HA 4.070 4.070 4.190 -0.120
RESID 99 (Q): CA 58.680 58.680 58.151 0.529
RESID 99 (Q): CB 28.320 28.320 28.190 0.130
RESID 99 (Q): H 8.030 8.030 7.990 0.040
RESID 100 (L): N 118.940 118.940 117.161 1.779
RESID 100 (L): HA 4.260 4.260 4.187 0.073
RESID 100 (L): CA 55.460 55.460 55.241 0.219
RESID 100 (L): CB 42.240 42.240 42.141 0.099
RESID 100 (L): H 7.780 7.780 7.755 0.025
RESID 101 (G): N 105.740 105.740 104.266 1.474
RESID 101 (G): CA 45.030 45.030 44.508 0.521
RESID 101 (G): H 7.700 7.700 7.638 0.062
RESID 102 (V): N 122.330 122.330 119.924 2.406
RESID 102 (V): HA 3.630 3.630 4.098 -0.468
RESID 102 (V): CA 63.600 63.600 62.134 1.466
RESID 102 (V): CB 31.490 31.490 33.309 -1.819
RESID 102 (V): H 7.520 7.520 7.728 -0.208
RESID 103 (E): N 128.990 128.990 114.100 14.890
RESID 103 (E): HA 4.170 4.170 4.394 -0.224
RESID 103 (E): CA 56.920 56.920 55.303 1.617
RESID 103 (E): CB 28.950 28.950 32.452 -3.502
RESID 103 (E): H 9.210 9.210 7.865 1.345
RESID 104 (A): N 124.410 124.410 123.123 1.287
RESID 104 (A): HA 3.760 3.760 4.238 -0.478
RESID 104 (A): CA 55.640 55.640 54.756 0.884
RESID 104 (A): CB 18.140 18.140 18.438 -0.298
RESID 104 (A): H 8.500 8.500 8.730 -0.230
RESID 105 (A): N 115.110 115.110 120.528 -5.418
RESID 105 (A): HA 4.130 4.130 4.243 -0.113
RESID 105 (A): CA 54.040 54.040 54.686 -0.646
RESID 105 (A): CB 19.060 19.060 18.394 0.666
RESID 105 (A): H 8.270 8.270 8.393 -0.123
RESID 106 (R): N 115.080 115.080 114.578 0.502
RESID 106 (R): HA 4.460 4.460 4.836 -0.376
RESID 106 (R): CA 56.510 56.510 56.840 -0.331
RESID 106 (R): CB 32.370 32.370 31.583 0.787
RESID 106 (R): H 7.740 7.740 7.630 0.110
RESID 107 (V): N 118.170 118.170 121.666 -3.496
RESID 107 (V): HA 5.070 5.070 4.283 0.787
RESID 107 (V): CA 60.640 60.640 62.236 -1.596
RESID 107 (V): CB 33.600 33.600 32.237 1.363
RESID 107 (V): H 7.290 7.290 8.308 -1.018
RESID 108 (R): N 124.250 124.250 128.141 -3.891
RESID 108 (R): HA 4.620 4.620 4.565 0.055
RESID 108 (R): CA 51.890 51.890 53.278 -1.388
RESID 108 (R): CB 34.980 34.980 34.144 0.836
RESID 108 (R): H 8.420 8.420 9.277 -0.857
RESID 109 (M): N 119.570 119.570 121.246 -1.676
RESID 109 (M): HA 4.960 4.960 5.018 -0.058
RESID 109 (M): CA 53.820 53.820 54.316 -0.496
RESID 109 (M): CB 30.680 30.680 32.773 -2.093
RESID 109 (M): H 8.890 8.890 8.485 0.405
RESID 110 (L): N 128.660 128.660 125.149 3.511
RESID 110 (L): HA 3.960 3.960 4.314 -0.354
RESID 110 (L): CA 59.600 59.600 58.927 0.673
RESID 110 (L): CB 41.080 41.080 42.160 -1.081
RESID 110 (L): H 9.200 9.200 8.770 0.430
RESID 111 (R): N 111.910 111.910 116.645 -4.735
RESID 111 (R): HA 3.950 3.950 4.087 -0.137
RESID 111 (R): CA 59.920 59.920 58.614 1.306
RESID 111 (R): CB 28.500 28.500 29.533 -1.033
RESID 111 (R): H 8.930 8.930 8.640 0.290
RESID 112 (S): N 114.800 114.800 115.154 -0.354
RESID 112 (S): HA 4.290 4.290 4.280 0.010
RESID 112 (S): CA 60.880 60.880 60.027 0.853
RESID 112 (S): CB 63.190 63.190 62.426 0.764
RESID 112 (S): H 7.680 7.680 7.505 0.175
RESID 113 (F): N 119.260 119.260 118.253 1.007
RESID 113 (F): HA 4.350 4.350 4.485 -0.135
RESID 113 (F): CA 59.930 59.930 59.166 0.763
RESID 113 (F): CB 39.720 39.720 39.829 -0.109
RESID 113 (F): H 7.600 7.600 7.647 -0.047
RESID 114 (D): N 121.170 121.170 121.519 -0.349
RESID 114 (D): HA 5.020 5.020 4.927 0.093
RESID 114 (D): CA 51.100 51.100 52.302 -1.202
RESID 114 (D): CB 42.510 42.510 41.505 1.005
RESID 114 (D): H 7.430 7.430 7.558 -0.128
RESID 115 (P): HA 4.490 4.490 4.374 0.116
RESID 115 (P): CA 64.350 64.350 64.298 0.052
RESID 115 (P): CB 32.270 32.270 32.197 0.073
RESID 116 (R): N 117.910 117.910 116.850 1.060
RESID 116 (R): HA 4.270 4.270 4.459 -0.189
RESID 116 (R): CA 56.450 56.450 56.021 0.429
RESID 116 (R): CB 29.960 29.960 29.985 -0.025
RESID 116 (R): H 8.580 8.580 8.344 0.236
RESID 117 (S): N 116.130 116.130 114.892 1.238
RESID 117 (S): HA 3.980 3.980 4.193 -0.213
RESID 117 (S): CA 59.790 59.790 61.317 -1.527
RESID 117 (S): CB 63.760 63.760 63.353 0.407
RESID 117 (S): H 7.950 7.950 7.645 0.305
RESID 118 (G): N 110.080 110.080 109.748 0.332
RESID 118 (G): CA 45.370 45.370 45.476 -0.106
RESID 118 (G): H 8.150 8.150 8.598 -0.448
RESID 119 (T): HA 4.020 4.020 4.448 -0.428
RESID 119 (T): CA 63.290 63.290 61.461 1.829
RESID 119 (T): CB 69.140 69.140 70.002 -0.862
RESID 120 (H): HA 4.570 4.570 4.357 0.213
RESID 120 (H): CA 56.010 56.010 56.026 -0.017
RESID 120 (H): CB 30.990 30.990 30.446 0.544
RESID 121 (A): N 125.880 125.880 128.305 -2.425
RESID 121 (A): HA 4.340 4.340 4.418 -0.078
RESID 121 (A): CA 51.510 51.510 51.389 0.121
RESID 121 (A): CB 18.600 18.600 18.973 -0.373
RESID 121 (A): H 7.980 7.980 8.535 -0.555
RESID 122 (L): N 119.810 119.810 120.941 -1.131
RESID 122 (L): HA 4.280 4.280 4.464 -0.184
RESID 122 (L): CA 54.490 54.490 54.216 0.274
RESID 122 (L): CB 43.700 43.700 42.051 1.649
RESID 122 (L): H 7.810 7.810 8.069 -0.259
RESID 123 (D): N 119.050 119.050 117.015 2.035
RESID 123 (D): HA 4.570 4.570 4.635 -0.065
RESID 123 (D): CA 55.320 55.320 53.889 1.431
RESID 123 (D): CB 42.670 42.670 43.240 -0.570
RESID 123 (D): H 8.270 8.270 7.422 0.848
RESID 124 (V): N 121.970 121.970 122.445 -0.475
RESID 124 (V): HA 4.260 4.260 4.400 -0.140
RESID 124 (V): CA 62.310 62.310 60.132 2.178
RESID 124 (V): CB 30.780 30.780 34.062 -3.282
RESID 124 (V): H 7.930 7.930 8.022 -0.092
RESID 125 (E): N 129.490 129.490 123.933 5.557
RESID 125 (E): HA 4.080 4.080 4.134 -0.054
RESID 125 (E): CA 57.010 57.010 56.421 0.589
RESID 125 (E): CB 29.800 29.800 30.797 -0.997
RESID 125 (E): H 9.100 9.100 8.366 0.734
RESID 126 (D): N 122.300 122.300 118.529 3.771
RESID 126 (D): HA 4.110 4.110 4.681 -0.571
RESID 126 (D): CA 51.720 51.720 52.346 -0.626
RESID 126 (D): CB 42.520 42.520 43.472 -0.952
RESID 126 (D): H 8.630 8.630 7.983 0.647
RESID 127 (P): HA 4.550 4.550 3.931 0.619
RESID 127 (P): CA 62.600 62.600 62.324 0.276
RESID 127 (P): CB 30.980 30.980 30.614 0.366
RESID 128 (Y): N 122.380 122.380 121.667 0.713
RESID 128 (Y): HA 3.800 3.800 4.290 -0.490
RESID 128 (Y): CA 63.120 63.120 58.473 4.647
RESID 128 (Y): CB 39.390 39.390 37.523 1.867
RESID 128 (Y): H 8.670 8.670 6.720 1.950
RESID 129 (Y): N 116.300 116.300 117.390 -1.090
RESID 129 (Y): HA 4.490 4.490 4.401 0.089
RESID 129 (Y): CA 58.480 58.480 56.048 2.432
RESID 129 (Y): CB 36.660 36.660 37.716 -1.056
RESID 129 (Y): H 8.680 8.680 7.239 1.441
RESID 130 (G): N 110.870 110.870 109.148 1.722
RESID 130 (G): CA 44.080 44.080 45.132 -1.052
RESID 130 (G): H 8.060 8.060 8.226 -0.166
RESID 131 (D): N 121.590 121.590 119.191 2.399
RESID 131 (D): HA 5.070 5.070 4.580 0.490
RESID 131 (D): CA 52.000 52.000 51.752 0.248
RESID 131 (D): CB 43.600 43.600 42.529 1.071
RESID 131 (D): H 9.290 9.290 7.916 1.374
RESID 132 (H): HA 4.110 4.110 4.128 -0.018
RESID 132 (H): CA 61.570 61.570 58.955 2.615
RESID 132 (H): CB 30.480 30.480 30.473 0.007
RESID 133 (S): N 115.370 115.370 116.163 -0.793
RESID 133 (S): HA 4.180 4.180 4.109 0.071
RESID 133 (S): CA 62.070 62.070 62.395 -0.325
RESID 133 (S): CB 62.160 62.160 62.408 -0.248
RESID 133 (S): H 8.420 8.420 7.997 0.423
RESID 134 (D): N 123.360 123.360 120.780 2.580
RESID 134 (D): HA 4.530 4.530 4.324 0.206
RESID 134 (D): CA 58.040 58.040 57.470 0.570
RESID 134 (D): CB 40.810 40.810 40.021 0.789
RESID 134 (D): H 7.980 7.980 8.705 -0.725
RESID 135 (F): N 118.940 118.940 117.855 1.085
RESID 135 (F): HA 3.800 3.800 4.375 -0.575
RESID 135 (F): CA 62.820 62.820 59.202 3.618
RESID 135 (F): CB 39.350 39.350 38.501 0.849
RESID 135 (F): H 7.850 7.850 7.127 0.723
RESID 136 (E): N 121.410 121.410 118.859 2.551
RESID 136 (E): HA 4.180 4.180 4.110 0.070
RESID 136 (E): CA 59.500 59.500 59.249 0.251
RESID 136 (E): CB 28.990 28.990 29.328 -0.338
RESID 136 (E): H 8.150 8.150 8.018 0.132
RESID 137 (E): N 121.530 121.530 120.956 0.574
RESID 137 (E): HA 4.290 4.290 4.141 0.149
RESID 137 (E): CA 59.400 59.400 59.347 0.053
RESID 137 (E): CB 28.890 28.890 29.172 -0.282
RESID 137 (E): H 7.870 7.870 8.511 -0.641
RESID 138 (V): N 119.930 119.930 119.586 0.344
RESID 138 (V): HA 3.480 3.480 3.668 -0.188
RESID 138 (V): CA 67.080 67.080 66.413 0.667
RESID 138 (V): CB 31.350 31.350 31.045 0.305
RESID 138 (V): H 7.770 7.770 7.581 0.189
RESID 139 (F): N 119.130 119.130 121.094 -1.964
RESID 139 (F): HA 3.560 3.560 3.938 -0.378
RESID 139 (F): CA 62.680 62.680 61.931 0.749
RESID 139 (F): CB 39.170 39.170 38.660 0.510
RESID 139 (F): H 8.050 8.050 7.849 0.201
RESID 140 (A): N 121.040 121.040 121.947 -0.907
RESID 140 (A): HA 3.990 3.990 4.308 -0.318
RESID 140 (A): CA 55.120 55.120 54.811 0.309
RESID 140 (A): CB 18.300 18.300 18.342 -0.042
RESID 140 (A): H 8.010 8.010 8.154 -0.144
RESID 141 (V): N 118.550 118.550 118.912 -0.362
RESID 141 (V): HA 3.810 3.810 3.526 0.284
RESID 141 (V): CA 65.600 65.600 67.293 -1.693
RESID 141 (V): CB 31.450 31.450 31.447 0.003
RESID 141 (V): H 8.300 8.300 7.936 0.364
RESID 142 (I): N 121.410 121.410 119.019 2.391
RESID 142 (I): HA 3.390 3.390 3.425 -0.035
RESID 142 (I): CA 66.050 66.050 65.334 0.716
RESID 142 (I): CB 37.310 37.310 37.678 -0.368
RESID 142 (I): H 8.150 8.150 8.038 0.112
RESID 143 (E): N 119.630 119.630 119.265 0.365
RESID 143 (E): HA 3.540 3.540 3.766 -0.226
RESID 143 (E): CA 59.760 59.760 59.148 0.612
RESID 143 (E): CB 29.730 29.730 28.927 0.803
RESID 143 (E): H 8.640 8.640 8.092 0.548
RESID 144 (S): N 110.920 110.920 113.927 -3.007
RESID 144 (S): HA 4.230 4.230 4.234 -0.004
RESID 144 (S): CA 60.810 60.810 60.627 0.183
RESID 144 (S): CB 63.610 63.610 63.453 0.157
RESID 144 (S): H 7.640 7.640 7.814 -0.174
RESID 145 (A): N 123.110 123.110 124.491 -1.381
RESID 145 (A): HA 4.120 4.120 4.349 -0.229
RESID 145 (A): CA 53.400 53.400 54.124 -0.724
RESID 145 (A): CB 20.880 20.880 18.376 2.504
RESID 145 (A): H 7.500 7.500 7.625 -0.125
RESID 146 (L): N 114.220 114.220 119.624 -5.404
RESID 146 (L): HA 3.940 3.940 3.857 0.083
RESID 146 (L): CA 59.050 59.050 59.418 -0.368
RESID 146 (L): CB 39.460 39.460 39.420 0.040
RESID 146 (L): H 7.410 7.410 8.131 -0.721
RESID 147 (P): HA 4.450 4.450 4.361 0.089
RESID 147 (P): CA 67.840 67.840 64.467 3.373
RESID 147 (P): CB 31.220 31.220 31.023 0.197
RESID 148 (G): N 102.590 102.590 106.545 -3.955
RESID 148 (G): CA 47.260 47.260 45.525 1.735
RESID 148 (G): H 7.960 7.960 7.962 -0.002
RESID 149 (L): N 128.060 128.060 123.415 4.645
RESID 149 (L): HA 3.630 3.630 3.195 0.435
RESID 149 (L): CA 57.350 57.350 57.135 0.215
RESID 149 (L): CB 41.200 41.200 41.264 -0.064
RESID 149 (L): H 7.620 7.620 8.419 -0.799
RESID 150 (H): N 120.730 120.730 118.619 2.111
RESID 150 (H): HA 4.170 4.170 4.130 0.040
RESID 150 (H): CA 62.380 62.380 61.626 0.755
RESID 150 (H): CB 30.510 30.510 29.862 0.648
RESID 150 (H): H 8.430 8.430 8.415 0.015
RESID 151 (D): N 118.170 118.170 119.603 -1.433
RESID 151 (D): HA 4.420 4.420 4.415 0.005
RESID 151 (D): CA 57.810 57.810 57.858 -0.048
RESID 151 (D): CB 40.030 40.030 40.612 -0.583
RESID 151 (D): H 7.820 7.820 8.285 -0.465
RESID 152 (W): N 122.780 122.780 121.773 1.007
RESID 152 (W): HA 4.110 4.110 4.410 -0.300
RESID 152 (W): CA 62.610 62.610 61.296 1.314
RESID 152 (W): CB 29.790 29.790 30.206 -0.416
RESID 152 (W): H 7.900 7.900 7.840 0.060
RESID 153 (V): N 119.460 119.460 117.767 1.693
RESID 153 (V): HA 3.350 3.350 3.876 -0.526
RESID 153 (V): CA 66.980 66.980 66.173 0.807
RESID 153 (V): CB 31.900 31.900 30.927 0.973
RESID 153 (V): H 8.560 8.560 8.507 0.053
RESID 154 (D): N 120.500 120.500 121.511 -1.011
RESID 154 (D): HA 4.200 4.200 4.341 -0.141
RESID 154 (D): CA 57.570 57.570 58.561 -0.991
RESID 154 (D): CB 39.860 39.860 40.874 -1.014
RESID 154 (D): H 8.530 8.530 8.776 -0.246
RESID 155 (E): N 120.090 120.090 119.661 0.429
RESID 155 (E): HA 3.930 3.930 3.951 -0.021
RESID 155 (E): CA 59.160 59.160 59.249 -0.089
RESID 155 (E): CB 29.290 29.290 29.304 -0.014
RESID 155 (E): H 7.870 7.870 8.370 -0.500
RESID 156 (R): N 119.230 119.230 118.991 0.239
RESID 156 (R): HA 3.810 3.810 4.006 -0.196
RESID 156 (R): CA 56.990 56.990 57.147 -0.157
RESID 156 (R): CB 29.110 29.110 29.303 -0.193
RESID 156 (R): H 7.660 7.660 7.964 -0.304
RESID 157 (L): N 118.790 118.790 117.519 1.271
RESID 157 (L): HA 4.100 4.100 4.273 -0.173
RESID 157 (L): CA 56.680 56.680 57.756 -1.076
RESID 157 (L): CB 41.690 41.690 40.766 0.924
RESID 157 (L): H 8.470 8.470 8.356 0.114
RESID 158 (A): N 120.760 120.760 122.841 -2.081
RESID 158 (A): HA 4.190 4.190 4.100 0.090
RESID 158 (A): CA 53.280 53.280 54.710 -1.430
RESID 158 (A): CB 18.390 18.390 18.797 -0.407
RESID 158 (A): H 7.490 7.490 7.709 -0.219
RESID 159 (R): N 117.810 117.810 116.393 1.417
RESID 159 (R): HA 4.210 4.210 4.090 0.120
RESID 159 (R): CA 56.780 56.780 57.536 -0.756
RESID 159 (R): CB 30.530 30.530 30.157 0.373
RESID 159 (R): H 7.650 7.650 7.884 -0.234
RESID 160 (N): N 118.560 118.560 119.060 -0.500
RESID 160 (N): HA 4.740 4.740 4.528 0.212
RESID 160 (N): CA 53.250 53.250 55.014 -1.764
RESID 160 (N): CB 39.170 39.170 38.623 0.547
RESID 160 (N): H 8.100 8.100 7.820 0.280
RESID 161 (G): N 108.900 108.900 107.363 1.537
RESID 161 (G): CA 44.730 44.730 43.184 1.546
RESID 161 (G): H 7.980 7.980 7.894 0.086
RESID 162 (P): HA 4.460 4.460 4.658 -0.198
RESID 162 (P): CA 63.450 63.450 61.819 1.631
RESID 162 (P): CB 32.200 32.200 32.941 -0.741
N HA C CA CB H
RESID 2 (S): -2.497 -0.050 ----- 0.384 0.494 0.163
RESID 3 (D): -4.462 0.180 ----- -0.323 0.267 -0.044
RESID 4 (P): ----- -0.073 ----- 0.368 -0.554 -----
RESID 5 (L): 2.361 -0.101 ----- 0.681 1.322 -0.323
RESID 6 (H): 7.993 0.891 ----- -1.721 0.717 1.437
RESID 7 (V): 1.147 -0.329 ----- -0.835 2.954 0.481
RESID 8 (T): -1.039 0.533 ----- -0.374 1.289 -0.946
RESID 9 (F): -2.776 0.191 ----- 0.308 3.354 0.016
RESID 10 (V): -1.419 -0.034 ----- -0.424 1.896 -0.562
RESID 11 (C): -2.150 -1.081 ----- 1.735 -0.936 -0.532
RESID 12 (T): ----- 0.916 ----- 1.386 1.789 -----
RESID 13 (G): ----- ----- ----- -0.301 ----- -----
RESID 14 (N): 2.965 -0.459 ----- 0.619 3.415 0.661
RESID 15 (I): -8.715 -0.051 ----- 1.183 3.051 -0.871
RESID 16 (C): -3.813 0.371 ----- 0.090 -0.245 -0.295
RESID 18 (S): 7.429 -0.438 ----- -0.668 3.685 2.944
RESID 19 (P): ----- -0.290 ----- 0.131 -2.210 -----
RESID 20 (M): -6.647 -0.247 ----- 1.912 1.620 -1.173
RESID 21 (A): -2.170 -0.381 ----- 0.545 -1.194 -0.938
RESID 22 (E): -3.054 -0.401 ----- -0.175 0.056 0.200
RESID 23 (K): -2.009 -0.126 ----- -0.244 -1.558 0.630
RESID 24 (M): -4.276 0.256 ----- -0.549 3.436 0.173
RESID 25 (F): 2.915 -0.175 ----- 0.008 2.072 0.677
RESID 26 (A): -4.714 0.370 ----- 0.974 0.611 1.641
RESID 27 (Q): -0.740 0.114 ----- 0.738 0.634 -0.069
RESID 28 (Q): -2.201 0.122 ----- 0.425 -0.807 0.708
RESID 29 (L): -0.161 -0.077 ----- 0.182 0.464 0.168
RESID 30 (R): 2.813 -0.111 ----- 0.688 0.169 0.009
RESID 31 (H): 1.345 0.124 ----- -0.226 0.457 -0.004
RESID 32 (R): -1.948 0.091 ----- -0.234 -0.647 -0.437
RESID 33 (G): -2.107 ----- ----- 1.162 ----- -0.569
RESID 34 (L): 2.010 -0.181 ----- 0.535 0.866 -0.501
RESID 35 (G): -0.419 ----- ----- -0.537 ----- 0.758
RESID 36 (D): -2.528 0.209 ----- -0.555 0.346 -0.005
RESID 37 (A): 1.804 -0.012 ----- -0.065 0.535 -0.290
RESID 38 (V): -1.081 0.271 ----- -0.375 0.533 -0.546
RESID 39 (R): -0.572 0.015 ----- 1.601 3.365 1.125
RESID 40 (V): 0.940 1.019 ----- -0.897 0.399 0.539
RESID 41 (T): -1.775 0.118 ----- 0.196 2.490 0.117
RESID 42 (S): -3.149 0.746 ----- 0.193 -0.749 -0.618
RESID 43 (A): -0.781 -0.797 ----- -0.563 -1.269 -0.343
RESID 44 (G): -2.370 ----- ----- -1.605 ----- 0.413
RESID 45 (T): -1.862 -0.094 ----- 0.300 -0.909 0.700
RESID 46 (G): 2.132 ----- ----- 0.029 ----- 0.487
RESID 47 (N): -3.912 0.149 ----- -2.467 1.918 0.009
RESID 48 (W): -3.871 -0.487 ----- 0.491 -0.432 -1.737
RESID 49 (H): -3.517 0.062 ----- -1.673 1.014 0.184
RESID 50 (V): -1.752 -0.623 ----- 1.284 -0.629 -0.606
RESID 51 (G): -1.005 ----- ----- -0.426 ----- -0.185
RESID 52 (S): 0.398 -0.135 ----- 0.581 -0.544 0.421
RESID 53 (C): 1.030 -0.295 ----- 1.417 -3.227 -0.276
RESID 54 (A): -5.270 -0.059 ----- -0.254 -2.564 -0.145
RESID 55 (D): -2.315 -0.029 ----- 0.333 3.179 -0.018
RESID 56 (E): 1.262 0.249 ----- 0.446 0.232 0.431
RESID 57 (R): 2.993 0.152 ----- -0.204 -1.533 0.375
RESID 58 (A): -0.795 0.043 ----- 0.406 0.363 -0.841
RESID 59 (A): -2.517 -0.073 ----- -0.150 -0.268 0.312
RESID 60 (G): -2.720 ----- ----- 0.446 ----- 0.481
RESID 61 (V): -0.392 0.393 ----- -0.346 0.048 -0.289
RESID 62 (L): 1.967 -0.260 ----- 0.747 -0.068 -0.319
RESID 63 (R): 0.058 -0.082 ----- 0.626 0.790 0.455
RESID 64 (A): 0.941 -0.051 ----- 0.458 -0.175 -0.040
RESID 65 (H): -2.107 -0.047 ----- -0.580 0.294 -0.433
RESID 66 (G): 0.147 ----- ----- 1.109 ----- 0.287
RESID 67 (Y): -0.539 0.055 ----- 0.748 0.662 0.089
RESID 68 (P): ----- 0.003 ----- -0.202 0.066 -----
RESID 69 (T): -5.694 -0.109 ----- 0.410 0.739 -0.117
RESID 70 (D): 0.222 -0.159 ----- 0.922 -0.648 0.103
RESID 71 (H): -1.233 -0.067 ----- 1.443 2.895 -0.233
RESID 72 (R): 0.871 -0.652 ----- 0.186 0.543 -0.897
RESID 73 (A): -1.213 0.359 ----- -0.443 -1.484 0.854
RESID 74 (A): 1.102 0.004 ----- 0.497 1.921 1.260
RESID 75 (Q): 4.006 0.169 ----- -0.037 -1.525 0.368
RESID 76 (V): 2.366 -0.293 ----- 0.180 2.919 0.450
RESID 77 (G): 5.183 ----- ----- -0.188 ----- 3.095
RESID 78 (T): -0.976 -0.214 ----- -1.188 -0.026 0.119
RESID 79 (E): -0.086 -0.051 ----- 0.043 0.441 0.202
RESID 80 (H): 1.159 -0.306 ----- 1.536 0.805 -0.378
RESID 81 (L): -6.023 -0.155 ----- -0.287 -0.781 -0.466
RESID 82 (A): 1.210 0.185 ----- -0.180 0.279 -0.487
RESID 83 (A): 1.043 -0.418 ----- 1.454 -2.097 -0.036
RESID 84 (D): -1.569 -0.364 ----- 1.562 0.585 -0.012
RESID 85 (L): -3.618 -0.700 ----- 1.177 0.437 -0.943
RESID 86 (L): 0.653 -0.251 ----- 1.606 -0.527 -0.166
RESID 87 (V): -4.515 -0.291 ----- -1.429 -0.112 0.011
RESID 88 (A): -1.830 -0.340 ----- -0.752 -0.395 -0.511
RESID 89 (L): 9.882 -0.404 ----- 0.808 -3.873 -0.018
RESID 90 (D): 10.158 0.061 ----- -0.136 0.688 3.911
RESID 91 (R): -3.978 0.200 ----- -0.890 0.600 0.305
RESID 92 (N): 2.726 -0.176 ----- 0.413 -0.249 0.729
RESID 93 (H): 0.758 -0.002 ----- 0.215 1.655 -1.270
RESID 94 (A): -2.810 -0.212 ----- 0.028 -0.348 -0.986
RESID 95 (R): -2.152 -0.132 ----- 0.178 0.158 -0.088
RESID 96 (L): 1.028 0.108 ----- 0.151 -0.390 -0.149
RESID 97 (L): 0.127 0.070 ----- 0.063 0.664 -0.018
RESID 98 (R): -0.513 0.411 ----- -0.663 -0.975 -0.151
RESID 99 (Q): 2.885 -0.120 ----- 0.529 0.130 0.040
RESID 100 (L): 1.779 0.073 ----- 0.219 0.099 0.025
RESID 101 (G): 1.474 ----- ----- 0.521 ----- 0.062
RESID 102 (V): 2.406 -0.468 ----- 1.466 -1.819 -0.208
RESID 103 (E): 14.890 -0.224 ----- 1.617 -3.502 1.345
RESID 104 (A): 1.287 -0.478 ----- 0.884 -0.298 -0.230
RESID 105 (A): -5.418 -0.113 ----- -0.646 0.666 -0.123
RESID 106 (R): 0.502 -0.376 ----- -0.331 0.787 0.110
RESID 107 (V): -3.496 0.787 ----- -1.596 1.363 -1.018
RESID 108 (R): -3.891 0.055 ----- -1.388 0.836 -0.857
RESID 109 (M): -1.676 -0.058 ----- -0.496 -2.093 0.405
RESID 110 (L): 3.511 -0.354 ----- 0.673 -1.081 0.430
RESID 111 (R): -4.735 -0.137 ----- 1.306 -1.033 0.290
RESID 112 (S): -0.354 0.010 ----- 0.853 0.764 0.175
RESID 113 (F): 1.007 -0.135 ----- 0.763 -0.109 -0.047
RESID 114 (D): -0.349 0.093 ----- -1.202 1.005 -0.128
RESID 115 (P): ----- 0.116 ----- 0.052 0.073 -----
RESID 116 (R): 1.060 -0.189 ----- 0.429 -0.025 0.236
RESID 117 (S): 1.238 -0.213 ----- -1.527 0.407 0.305
RESID 118 (G): 0.332 ----- ----- -0.106 ----- -0.448
RESID 119 (T): ----- -0.428 ----- 1.829 -0.862 -----
RESID 120 (H): ----- 0.213 ----- -0.017 0.544 -----
RESID 121 (A): -2.425 -0.078 ----- 0.121 -0.373 -0.555
RESID 122 (L): -1.131 -0.184 ----- 0.274 1.649 -0.259
RESID 123 (D): 2.035 -0.065 ----- 1.431 -0.570 0.848
RESID 124 (V): -0.475 -0.140 ----- 2.178 -3.282 -0.092
RESID 125 (E): 5.557 -0.054 ----- 0.589 -0.997 0.734
RESID 126 (D): 3.771 -0.571 ----- -0.626 -0.952 0.647
RESID 127 (P): ----- 0.619 ----- 0.276 0.366 -----
RESID 128 (Y): 0.713 -0.490 ----- 4.647 1.867 1.950
RESID 129 (Y): -1.090 0.089 ----- 2.432 -1.056 1.441
RESID 130 (G): 1.722 ----- ----- -1.052 ----- -0.166
RESID 131 (D): 2.399 0.490 ----- 0.248 1.071 1.374
RESID 132 (H): ----- -0.018 ----- 2.615 0.007 -----
RESID 133 (S): -0.793 0.071 ----- -0.325 -0.248 0.423
RESID 134 (D): 2.580 0.206 ----- 0.570 0.789 -0.725
RESID 135 (F): 1.085 -0.575 ----- 3.618 0.849 0.723
RESID 136 (E): 2.551 0.070 ----- 0.251 -0.338 0.132
RESID 137 (E): 0.574 0.149 ----- 0.053 -0.282 -0.641
RESID 138 (V): 0.344 -0.188 ----- 0.667 0.305 0.189
RESID 139 (F): -1.964 -0.378 ----- 0.749 0.510 0.201
RESID 140 (A): -0.907 -0.318 ----- 0.309 -0.042 -0.144
RESID 141 (V): -0.362 0.284 ----- -1.693 0.003 0.364
RESID 142 (I): 2.391 -0.035 ----- 0.716 -0.368 0.112
RESID 143 (E): 0.365 -0.226 ----- 0.612 0.803 0.548
RESID 144 (S): -3.007 -0.004 ----- 0.183 0.157 -0.174
RESID 145 (A): -1.381 -0.229 ----- -0.724 2.504 -0.125
RESID 146 (L): -5.404 0.083 ----- -0.368 0.040 -0.721
RESID 147 (P): ----- 0.089 ----- 3.373 0.197 -----
RESID 148 (G): -3.955 ----- ----- 1.735 ----- -0.002
RESID 149 (L): 4.645 0.435 ----- 0.215 -0.064 -0.799
RESID 150 (H): 2.111 0.040 ----- 0.755 0.648 0.015
RESID 151 (D): -1.433 0.005 ----- -0.048 -0.583 -0.465
RESID 152 (W): 1.007 -0.300 ----- 1.314 -0.416 0.060
RESID 153 (V): 1.693 -0.526 ----- 0.807 0.973 0.053
RESID 154 (D): -1.011 -0.141 ----- -0.991 -1.014 -0.246
RESID 155 (E): 0.429 -0.021 ----- -0.089 -0.014 -0.500
RESID 156 (R): 0.239 -0.196 ----- -0.157 -0.193 -0.304
RESID 157 (L): 1.271 -0.173 ----- -1.076 0.924 0.114
RESID 158 (A): -2.081 0.090 ----- -1.430 -0.407 -0.219
RESID 159 (R): 1.417 0.120 ----- -0.756 0.373 -0.234
RESID 160 (N): -0.500 0.212 ----- -1.764 0.547 0.280
RESID 161 (G): 1.537 ----- ----- 1.546 ----- 0.086
RESID 162 (P): ----- -0.198 ----- 1.631 -0.741 -----
DATA CS_STAT_INFO N RMS: 3.198 ppm Count: 149 Average Difference: 0.209 +/- 3.202 ppm
DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 175 Average Difference: 0.025 +/- 0.369 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 161 Average Difference: -0.264 +/- 1.031 ppm
DATA CS_STAT_INFO CB RMS: 1.364 ppm Count: 147 Average Difference: -0.212 +/- 1.352 ppm
DATA CS_STAT_INFO HN RMS: 0.746 ppm Count: 149 Average Difference: -0.078 +/- 0.745 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 121.473 -1.623
RESID 1 (M): HA 4.500 4.500 4.658 -0.158
RESID 1 (M): CA 55.450 55.450 55.318 0.132
RESID 1 (M): CB 33.170 33.170 32.617 0.553
RESID 1 (M): H 8.140 8.140 8.285 -0.145
RESID 2 (S): N 117.000 117.000 112.329 4.671
RESID 2 (S): HA 4.430 4.430 4.536 -0.106
RESID 2 (S): CA 58.320 58.320 57.610 0.710
RESID 2 (S): CB 63.990 63.990 65.565 -1.575
RESID 2 (S): H 8.340 8.340 7.346 0.994
RESID 3 (D): N 123.200 123.200 117.853 5.347
RESID 3 (D): HA 4.860 4.860 4.783 0.077
RESID 3 (D): CA 52.880 52.880 52.928 -0.048
RESID 3 (D): CB 40.800 40.800 40.223 0.577
RESID 3 (D): H 8.260 8.260 8.285 -0.025
RESID 4 (P): HA 4.400 4.400 4.451 -0.051
RESID 4 (P): CA 62.820 62.820 62.621 0.199
RESID 4 (P): CB 31.910 31.910 32.615 -0.705
RESID 5 (L): N 123.160 123.160 119.939 3.221
RESID 5 (L): HA 4.390 4.390 4.313 0.077
RESID 5 (L): CA 55.280 55.280 55.091 0.189
RESID 5 (L): CB 44.350 44.350 42.827 1.523
RESID 5 (L): H 7.670 7.670 8.017 -0.347
RESID 6 (H): N 127.160 127.160 118.031 9.129
RESID 6 (H): HA 6.030 6.030 5.080 0.950
RESID 6 (H): CA 52.900 52.900 55.131 -2.231
RESID 6 (H): CB 32.130 32.130 31.691 0.439
RESID 6 (H): H 10.080 10.080 8.672 1.408
RESID 7 (V): N 128.620 128.620 127.446 1.174
RESID 7 (V): HA 4.500 4.500 4.933 -0.433
RESID 7 (V): CA 60.800 60.800 61.272 -0.472
RESID 7 (V): CB 34.800 34.800 32.621 2.179
RESID 7 (V): H 8.930 8.930 9.068 -0.138
RESID 8 (T): N 121.530 121.530 122.206 -0.676
RESID 8 (T): HA 5.270 5.270 4.834 0.436
RESID 8 (T): CA 58.520 58.520 58.909 -0.389
RESID 8 (T): CB 70.750 70.750 69.802 0.948
RESID 8 (T): H 7.970 7.970 8.964 -0.994
RESID 9 (F): N 125.360 125.360 128.014 -2.654
RESID 9 (F): HA 5.210 5.210 5.056 0.154
RESID 9 (F): CA 56.310 56.310 56.049 0.261
RESID 9 (F): CB 42.830 42.830 39.444 3.386
RESID 9 (F): H 8.180 8.180 8.061 0.119
RESID 10 (V): N 121.120 121.120 122.291 -1.171
RESID 10 (V): HA 5.360 5.360 5.278 0.082
RESID 10 (V): CA 60.420 60.420 60.824 -0.404
RESID 10 (V): CB 35.550 35.550 33.882 1.668
RESID 10 (V): H 8.710 8.710 9.190 -0.480
RESID 11 (C): N 123.270 123.270 126.368 -3.098
RESID 11 (C): HA 3.260 3.260 4.160 -0.900
RESID 11 (C): CA 57.630 57.630 56.556 1.074
RESID 11 (C): CB 30.350 30.350 32.019 -1.669
RESID 11 (C): H 7.940 7.940 8.736 -0.796
RESID 12 (T): HA 5.010 5.010 4.183 0.827
RESID 12 (T): CA 64.870 64.870 62.876 1.994
RESID 12 (T): CB 69.180 69.180 67.388 1.792
RESID 13 (G): CA 44.960 44.960 45.227 -0.267
RESID 14 (N): N 119.960 119.960 116.592 3.368
RESID 14 (N): HA 3.930 3.930 4.286 -0.356
RESID 14 (N): CA 54.870 54.870 54.604 0.266
RESID 14 (N): CB 40.670 40.670 36.985 3.685
RESID 14 (N): H 9.280 9.280 8.269 1.011
RESID 15 (I): N 101.060 101.060 109.144 -8.084
RESID 15 (I): HA 4.680 4.680 4.633 0.047
RESID 15 (I): CA 62.790 62.790 60.654 2.136
RESID 15 (I): CB 42.140 42.140 38.891 3.249
RESID 15 (I): H 7.100 7.100 7.543 -0.443
RESID 16 (C): N 116.020 116.020 119.712 -3.692
RESID 16 (C): HA 4.940 4.940 5.107 -0.167
RESID 16 (C): CA 60.060 60.060 59.276 0.784
RESID 16 (C): CB 28.950 28.950 28.275 0.675
RESID 16 (C): H 7.700 7.700 7.889 -0.189
RESID 18 (S): N 122.340 122.340 114.747 7.593
RESID 18 (S): HA 3.810 3.810 4.270 -0.460
RESID 18 (S): CA 62.710 62.710 63.242 -0.532
RESID 18 (S): CB 64.860 64.860 60.990 3.870
RESID 18 (S): H 11.420 11.420 8.543 2.877
RESID 19 (P): HA 3.970 3.970 4.109 -0.139
RESID 19 (P): CA 65.030 65.030 64.943 0.087
RESID 19 (P): CB 28.690 28.690 30.910 -2.220
RESID 20 (M): N 112.430 112.430 118.142 -5.712
RESID 20 (M): HA 3.730 3.730 3.953 -0.223
RESID 20 (M): CA 60.160 60.160 58.501 1.659
RESID 20 (M): CB 33.040 33.040 31.486 1.554
RESID 20 (M): H 6.310 6.310 7.604 -1.294
RESID 21 (A): N 117.800 117.800 119.753 -1.953
RESID 21 (A): HA 3.400 3.400 3.813 -0.413
RESID 21 (A): CA 54.990 54.990 54.445 0.545
RESID 21 (A): CB 16.490 16.490 17.349 -0.859
RESID 21 (A): H 6.550 6.550 7.412 -0.862
RESID 22 (E): N 115.520 115.520 118.905 -3.385
RESID 22 (E): HA 3.680 3.680 4.467 -0.787
RESID 22 (E): CA 59.550 59.550 59.986 -0.436
RESID 22 (E): CB 29.790 29.790 29.946 -0.156
RESID 22 (E): H 7.800 7.800 7.837 -0.037
RESID 23 (K): N 114.220 114.220 115.966 -1.746
RESID 23 (K): HA 4.000 4.000 4.279 -0.279
RESID 23 (K): CA 57.760 57.760 58.048 -0.288
RESID 23 (K): CB 30.800 30.800 32.415 -1.615
RESID 23 (K): H 8.040 8.040 7.677 0.363
RESID 24 (M): N 115.250 115.250 120.355 -5.105
RESID 24 (M): HA 3.950 3.950 3.690 0.260
RESID 24 (M): CA 57.980 57.980 59.162 -1.182
RESID 24 (M): CB 35.500 35.500 32.631 2.869
RESID 24 (M): H 7.610 7.610 7.688 -0.078
RESID 25 (F): N 119.090 119.090 116.741 2.349
RESID 25 (F): HA 4.340 4.340 4.534 -0.194
RESID 25 (F): CA 60.030 60.030 58.447 1.583
RESID 25 (F): CB 39.460 39.460 37.017 2.443
RESID 25 (F): H 8.560 8.560 8.223 0.337
RESID 26 (A): N 117.830 117.830 122.948 -5.118
RESID 26 (A): HA 3.930 3.930 3.472 0.458
RESID 26 (A): CA 56.060 56.060 55.166 0.894
RESID 26 (A): CB 18.410 18.410 17.871 0.539
RESID 26 (A): H 8.800 8.800 7.603 1.197
RESID 27 (Q): N 117.550 117.550 118.327 -0.777
RESID 27 (Q): HA 4.050 4.050 3.924 0.126
RESID 27 (Q): CA 59.610 59.610 58.856 0.754
RESID 27 (Q): CB 28.450 28.450 27.918 0.532
RESID 27 (Q): H 7.690 7.690 7.819 -0.129
RESID 28 (Q): N 117.530 117.530 119.978 -2.448
RESID 28 (Q): HA 4.140 4.140 4.026 0.114
RESID 28 (Q): CA 59.180 59.180 58.708 0.472
RESID 28 (Q): CB 28.110 28.110 28.842 -0.732
RESID 28 (Q): H 8.210 8.210 7.550 0.660
RESID 29 (L): N 119.330 119.330 120.385 -1.055
RESID 29 (L): HA 3.930 3.930 3.957 -0.027
RESID 29 (L): CA 58.080 58.080 57.868 0.212
RESID 29 (L): CB 41.900 41.900 41.341 0.559
RESID 29 (L): H 8.540 8.540 8.339 0.201
RESID 30 (R): N 120.880 120.880 118.093 2.787
RESID 30 (R): HA 3.970 3.970 4.062 -0.092
RESID 30 (R): CA 59.790 59.790 59.101 0.689
RESID 30 (R): CB 29.520 29.520 29.288 0.232
RESID 30 (R): H 8.050 8.050 8.141 -0.091
RESID 31 (H): N 119.770 119.770 118.710 1.060
RESID 31 (H): HA 4.550 4.550 4.392 0.158
RESID 31 (H): CA 58.080 58.080 58.278 -0.198
RESID 31 (H): CB 30.710 30.710 30.162 0.548
RESID 31 (H): H 8.440 8.440 8.419 0.021
RESID 32 (R): N 115.430 115.430 116.882 -1.452
RESID 32 (R): HA 4.590 4.590 4.477 0.113
RESID 32 (R): CA 55.970 55.970 56.073 -0.103
RESID 32 (R): CB 31.220 31.220 31.629 -0.409
RESID 32 (R): H 7.500 7.500 7.779 -0.279
RESID 33 (G): N 106.730 106.730 108.782 -2.052
RESID 33 (G): CA 46.200 46.200 45.112 1.088
RESID 33 (G): H 7.750 7.750 8.187 -0.437
RESID 34 (L): N 119.980 119.980 117.195 2.785
RESID 34 (L): HA 4.680 4.680 4.827 -0.147
RESID 34 (L): CA 54.150 54.150 53.721 0.429
RESID 34 (L): CB 43.190 43.190 42.561 0.629
RESID 34 (L): H 7.980 7.980 8.414 -0.434
RESID 35 (G): N 108.660 108.660 108.834 -0.174
RESID 35 (G): CA 47.100 47.100 47.740 -0.640
RESID 35 (G): H 8.830 8.830 7.873 0.957
RESID 36 (D): N 115.360 115.360 118.548 -3.188
RESID 36 (D): HA 4.770 4.770 4.608 0.162
RESID 36 (D): CA 54.390 54.390 54.694 -0.304
RESID 36 (D): CB 41.170 41.170 40.885 0.285
RESID 36 (D): H 8.300 8.300 8.068 0.232
RESID 37 (A): N 121.460 121.460 119.341 2.119
RESID 37 (A): HA 4.310 4.310 4.215 0.095
RESID 37 (A): CA 52.950 52.950 53.071 -0.120
RESID 37 (A): CB 20.850 20.850 20.106 0.744
RESID 37 (A): H 7.380 7.380 7.759 -0.379
RESID 38 (V): N 115.660 115.660 116.902 -1.242
RESID 38 (V): HA 4.800 4.800 4.499 0.301
RESID 38 (V): CA 60.040 60.040 60.300 -0.260
RESID 38 (V): CB 35.190 35.190 34.730 0.460
RESID 38 (V): H 7.100 7.100 7.599 -0.499
RESID 39 (R): N 129.230 129.230 127.731 1.499
RESID 39 (R): HA 4.540 4.540 4.453 0.087
RESID 39 (R): CA 54.710 54.710 53.298 1.412
RESID 39 (R): CB 32.320 32.320 30.851 1.469
RESID 39 (R): H 9.730 9.730 8.546 1.184
RESID 40 (V): N 126.240 126.240 123.589 2.651
RESID 40 (V): HA 5.690 5.690 4.803 0.887
RESID 40 (V): CA 60.560 60.560 61.021 -0.461
RESID 40 (V): CB 33.940 33.940 34.157 -0.218
RESID 40 (V): H 8.610 8.610 8.482 0.128
RESID 41 (T): N 117.310 117.310 117.899 -0.589
RESID 41 (T): HA 4.890 4.890 4.852 0.038
RESID 41 (T): CA 60.300 60.300 59.371 0.929
RESID 41 (T): CB 73.890 73.890 71.745 2.146
RESID 41 (T): H 8.870 8.870 9.029 -0.159
RESID 42 (S): N 109.960 109.960 113.530 -3.570
RESID 42 (S): HA 5.720 5.720 5.036 0.684
RESID 42 (S): CA 58.090 58.090 57.671 0.419
RESID 42 (S): CB 65.870 65.870 66.611 -0.741
RESID 42 (S): H 8.060 8.060 8.576 -0.516
RESID 43 (A): N 119.200 119.200 119.959 -0.759
RESID 43 (A): HA 4.260 4.260 5.134 -0.874
RESID 43 (A): CA 51.180 51.180 51.737 -0.557
RESID 43 (A): CB 20.830 20.830 21.878 -1.048
RESID 43 (A): H 8.710 8.710 9.032 -0.322
RESID 44 (G): N 104.090 104.090 106.323 -2.233
RESID 44 (G): CA 42.540 42.540 44.206 -1.666
RESID 44 (G): H 8.670 8.670 8.168 0.502
RESID 45 (T): N 114.060 114.060 115.294 -1.234
RESID 45 (T): HA 4.080 4.080 4.168 -0.088
RESID 45 (T): CA 64.680 64.680 64.119 0.561
RESID 45 (T): CB 67.880 67.880 68.582 -0.702
RESID 45 (T): H 9.120 9.120 8.631 0.489
RESID 46 (G): N 110.380 110.380 108.568 1.812
RESID 46 (G): CA 43.830 43.830 43.976 -0.146
RESID 46 (G): H 8.930 8.930 8.422 0.508
RESID 47 (N): N 113.440 113.440 117.177 -3.737
RESID 47 (N): HA 4.490 4.490 4.373 0.117
RESID 47 (N): CA 51.760 51.760 54.348 -2.588
RESID 47 (N): CB 38.850 38.850 36.022 2.828
RESID 47 (N): H 7.600 7.600 7.591 0.009
RESID 48 (W): N 117.300 117.300 121.357 -4.057
RESID 48 (W): HA 3.900 3.900 4.256 -0.356
RESID 48 (W): CA 60.860 60.860 60.807 0.053
RESID 48 (W): CB 28.520 28.520 28.986 -0.466
RESID 48 (W): H 6.920 6.920 8.565 -1.645
RESID 49 (H): N 111.590 111.590 114.207 -2.617
RESID 49 (H): HA 4.880 4.880 4.820 0.060
RESID 49 (H): CA 53.860 53.860 55.432 -1.572
RESID 49 (H): CB 31.040 31.040 29.610 1.430
RESID 49 (H): H 8.620 8.620 8.298 0.322
RESID 50 (V): N 119.010 119.010 120.654 -1.644
RESID 50 (V): HA 3.200 3.200 3.660 -0.460
RESID 50 (V): CA 65.680 65.680 64.669 1.011
RESID 50 (V): CB 31.390 31.390 31.414 -0.024
RESID 50 (V): H 6.880 6.880 7.384 -0.504
RESID 51 (G): N 115.450 115.450 116.538 -1.088
RESID 51 (G): CA 44.940 44.940 45.532 -0.592
RESID 51 (G): H 9.120 9.120 9.074 0.046
RESID 52 (S): N 116.620 116.620 114.844 1.776
RESID 52 (S): HA 4.610 4.610 4.647 -0.037
RESID 52 (S): CA 59.310 59.310 57.587 1.723
RESID 52 (S): CB 64.630 64.630 64.972 -0.343
RESID 52 (S): H 8.430 8.430 7.930 0.500
RESID 53 (C): N 118.690 118.690 118.723 -0.033
RESID 53 (C): HA 5.100 5.100 5.471 -0.371
RESID 53 (C): CA 57.670 57.670 56.360 1.310
RESID 53 (C): CB 28.350 28.350 31.291 -2.941
RESID 53 (C): H 8.170 8.170 8.430 -0.260
RESID 54 (A): N 118.580 118.580 123.999 -5.419
RESID 54 (A): HA 4.120 4.120 4.239 -0.119
RESID 54 (A): CA 52.640 52.640 52.567 0.073
RESID 54 (A): CB 16.630 16.630 19.534 -2.904
RESID 54 (A): H 8.420 8.420 8.497 -0.077
RESID 55 (D): N 121.500 121.500 120.071 1.429
RESID 55 (D): HA 4.340 4.340 4.372 -0.032
RESID 55 (D): CA 55.050 55.050 54.146 0.904
RESID 55 (D): CB 46.060 46.060 40.843 5.217
RESID 55 (D): H 8.470 8.470 8.245 0.225
RESID 56 (E): N 127.840 127.840 123.928 3.912
RESID 56 (E): HA 4.040 4.040 3.772 0.268
RESID 56 (E): CA 59.640 59.640 59.611 0.029
RESID 56 (E): CB 29.500 29.500 29.033 0.467
RESID 56 (E): H 9.230 9.230 8.875 0.355
RESID 57 (R): N 120.820 120.820 119.151 1.669
RESID 57 (R): HA 3.810 3.810 3.805 0.005
RESID 57 (R): CA 58.150 58.150 58.218 -0.068
RESID 57 (R): CB 27.270 27.270 28.330 -1.060
RESID 57 (R): H 9.220 9.220 7.996 1.224
RESID 58 (A): N 121.590 121.590 122.351 -0.761
RESID 58 (A): HA 4.160 4.160 4.152 0.008
RESID 58 (A): CA 54.780 54.780 54.441 0.338
RESID 58 (A): CB 18.490 18.490 18.166 0.324
RESID 58 (A): H 6.680 6.680 7.479 -0.799
RESID 59 (A): N 118.970 118.970 121.567 -2.597
RESID 59 (A): HA 3.860 3.860 3.932 -0.072
RESID 59 (A): CA 55.020 55.020 55.225 -0.205
RESID 59 (A): CB 18.070 18.070 18.330 -0.260
RESID 59 (A): H 8.540 8.540 8.618 -0.078
RESID 60 (G): N 104.160 104.160 106.549 -2.389
RESID 60 (G): CA 47.270 47.270 47.153 0.117
RESID 60 (G): H 8.210 8.210 8.285 -0.075
RESID 61 (V): N 122.820 122.820 120.003 2.817
RESID 61 (V): HA 3.850 3.850 3.780 0.070
RESID 61 (V): CA 66.250 66.250 64.971 1.279
RESID 61 (V): CB 31.890 31.890 31.615 0.275
RESID 61 (V): H 7.310 7.310 7.550 -0.240
RESID 62 (L): N 120.310 120.310 121.030 -0.720
RESID 62 (L): HA 3.980 3.980 4.127 -0.147
RESID 62 (L): CA 58.950 58.950 58.245 0.705
RESID 62 (L): CB 41.500 41.500 41.403 0.097
RESID 62 (L): H 8.090 8.090 8.538 -0.448
RESID 63 (R): N 119.440 119.440 119.190 0.250
RESID 63 (R): HA 4.180 4.180 4.270 -0.090
RESID 63 (R): CA 59.450 59.450 58.915 0.535
RESID 63 (R): CB 30.380 30.380 29.572 0.808
RESID 63 (R): H 8.740 8.740 8.486 0.254
RESID 64 (A): N 122.560 122.560 121.462 1.098
RESID 64 (A): HA 4.030 4.030 4.088 -0.058
RESID 64 (A): CA 54.540 54.540 54.099 0.442
RESID 64 (A): CB 18.080 18.080 18.264 -0.184
RESID 64 (A): H 7.910 7.910 7.664 0.246
RESID 65 (H): N 112.690 112.690 114.962 -2.272
RESID 65 (H): HA 4.640 4.640 4.679 -0.039
RESID 65 (H): CA 55.500 55.500 56.138 -0.638
RESID 65 (H): CB 30.320 30.320 29.989 0.331
RESID 65 (H): H 7.410 7.410 7.828 -0.418
RESID 66 (G): N 107.440 107.440 107.171 0.269
RESID 66 (G): CA 46.360 46.360 45.234 1.126
RESID 66 (G): H 7.850 7.850 7.556 0.294
RESID 67 (Y): N 119.940 119.940 120.513 -0.573
RESID 67 (Y): HA 4.800 4.800 4.776 0.024
RESID 67 (Y): CA 57.100 57.100 56.366 0.734
RESID 67 (Y): CB 39.860 39.860 39.119 0.741
RESID 67 (Y): H 8.380 8.380 8.325 0.055
RESID 68 (P): HA 4.560 4.560 4.519 0.041
RESID 68 (P): CA 62.600 62.600 62.902 -0.302
RESID 68 (P): CB 32.810 32.810 32.484 0.326
RESID 69 (T): N 100.660 100.660 108.492 -7.832
RESID 69 (T): HA 4.300 4.300 4.421 -0.121
RESID 69 (T): CA 61.250 61.250 61.423 -0.173
RESID 69 (T): CB 70.740 70.740 69.337 1.403
RESID 69 (T): H 7.860 7.860 8.095 -0.235
RESID 70 (D): N 122.880 122.880 122.739 0.141
RESID 70 (D): HA 4.410 4.410 4.660 -0.250
RESID 70 (D): CA 55.870 55.870 54.840 1.030
RESID 70 (D): CB 40.970 40.970 41.435 -0.465
RESID 70 (D): H 7.940 7.940 7.878 0.062
RESID 71 (H): N 121.720 121.720 124.318 -2.598
RESID 71 (H): HA 4.700 4.700 4.874 -0.174
RESID 71 (H): CA 57.390 57.390 56.473 0.917
RESID 71 (H): CB 35.340 35.340 33.276 2.064
RESID 71 (H): H 8.000 8.000 8.017 -0.017
RESID 72 (R): N 125.760 125.760 126.824 -1.064
RESID 72 (R): HA 4.290 4.290 4.961 -0.671
RESID 72 (R): CA 54.430 54.430 54.053 0.377
RESID 72 (R): CB 32.310 32.310 31.656 0.654
RESID 72 (R): H 7.230 7.230 8.085 -0.855
RESID 73 (A): N 127.970 127.970 129.257 -1.287
RESID 73 (A): HA 4.630 4.630 4.307 0.323
RESID 73 (A): CA 52.180 52.180 52.629 -0.449
RESID 73 (A): CB 18.900 18.900 20.305 -1.405
RESID 73 (A): H 9.090 9.090 8.134 0.956
RESID 74 (A): N 126.090 126.090 124.928 1.162
RESID 74 (A): HA 4.790 4.790 4.753 0.037
RESID 74 (A): CA 50.970 50.970 50.632 0.338
RESID 74 (A): CB 23.620 23.620 21.726 1.894
RESID 74 (A): H 9.410 9.410 8.107 1.303
RESID 75 (Q): N 123.260 123.260 119.552 3.708
RESID 75 (Q): HA 4.950 4.950 4.745 0.205
RESID 75 (Q): CA 53.550 53.550 53.598 -0.048
RESID 75 (Q): CB 30.050 30.050 31.508 -1.458
RESID 75 (Q): H 8.800 8.800 8.400 0.400
RESID 76 (V): N 125.510 125.510 124.528 0.982
RESID 76 (V): HA 3.300 3.300 3.418 -0.118
RESID 76 (V): CA 63.580 63.580 63.215 0.365
RESID 76 (V): CB 32.490 32.490 30.715 1.775
RESID 76 (V): H 8.550 8.550 8.011 0.539
RESID 77 (G): N 121.850 121.850 116.664 5.186
RESID 77 (G): CA 43.840 43.840 44.208 -0.368
RESID 77 (G): H 10.930 10.930 8.586 2.344
RESID 78 (T): N 115.210 115.210 115.812 -0.602
RESID 78 (T): HA 3.700 3.700 3.893 -0.193
RESID 78 (T): CA 66.440 66.440 67.441 -1.001
RESID 78 (T): CB 68.770 68.770 68.827 -0.057
RESID 78 (T): H 8.540 8.540 8.418 0.122
RESID 79 (E): N 119.360 119.360 119.202 0.158
RESID 79 (E): HA 3.960 3.960 3.987 -0.027
RESID 79 (E): CA 59.030 59.030 58.692 0.338
RESID 79 (E): CB 29.060 29.060 28.795 0.265
RESID 79 (E): H 9.110 9.110 8.882 0.228
RESID 80 (H): N 118.380 118.380 117.320 1.060
RESID 80 (H): HA 3.940 3.940 4.263 -0.323
RESID 80 (H): CA 60.420 60.420 59.095 1.325
RESID 80 (H): CB 30.930 30.930 30.283 0.647
RESID 80 (H): H 7.040 7.040 7.525 -0.485
RESID 81 (L): N 114.010 114.010 119.505 -5.495
RESID 81 (L): HA 3.900 3.900 4.094 -0.194
RESID 81 (L): CA 56.680 56.680 56.707 -0.027
RESID 81 (L): CB 40.730 40.730 41.513 -0.783
RESID 81 (L): H 7.850 7.850 8.275 -0.425
RESID 82 (A): N 119.050 119.050 117.581 1.469
RESID 82 (A): HA 4.390 4.390 4.205 0.185
RESID 82 (A): CA 51.200 51.200 51.191 0.009
RESID 82 (A): CB 19.180 19.180 19.002 0.178
RESID 82 (A): H 6.950 6.950 7.401 -0.451
RESID 83 (A): N 122.500 122.500 121.054 1.446
RESID 83 (A): HA 3.760 3.760 4.044 -0.284
RESID 83 (A): CA 53.350 53.350 52.261 1.089
RESID 83 (A): CB 17.320 17.320 19.252 -1.932
RESID 83 (A): H 7.280 7.280 7.112 0.168
RESID 84 (D): N 118.740 118.740 120.213 -1.473
RESID 84 (D): HA 4.410 4.410 4.654 -0.244
RESID 84 (D): CA 57.640 57.640 56.381 1.259
RESID 84 (D): CB 42.900 42.900 41.918 0.982
RESID 84 (D): H 8.440 8.440 8.305 0.135
RESID 85 (L): N 115.180 115.180 118.188 -3.008
RESID 85 (L): HA 4.180 4.180 4.803 -0.623
RESID 85 (L): CA 55.040 55.040 53.781 1.259
RESID 85 (L): CB 45.170 45.170 44.612 0.558
RESID 85 (L): H 7.280 7.280 8.124 -0.844
RESID 86 (L): N 128.140 128.140 127.654 0.486
RESID 86 (L): HA 4.690 4.690 4.938 -0.248
RESID 86 (L): CA 55.380 55.380 53.726 1.654
RESID 86 (L): CB 42.170 42.170 42.566 -0.396
RESID 86 (L): H 8.780 8.780 8.867 -0.087
RESID 87 (V): N 122.630 122.630 126.983 -4.353
RESID 87 (V): HA 4.630 4.630 4.862 -0.232
RESID 87 (V): CA 59.910 59.910 61.406 -1.496
RESID 87 (V): CB 30.840 30.840 30.788 0.052
RESID 87 (V): H 9.010 9.010 9.036 -0.026
RESID 88 (A): N 129.820 129.820 131.656 -1.836
RESID 88 (A): HA 4.520 4.520 4.880 -0.360
RESID 88 (A): CA 50.780 50.780 51.320 -0.540
RESID 88 (A): CB 20.780 20.780 21.268 -0.488
RESID 88 (A): H 8.590 8.590 9.246 -0.656
RESID 89 (L): N 129.280 129.280 119.883 9.397
RESID 89 (L): HA 4.310 4.310 4.635 -0.325
RESID 89 (L): CA 55.450 55.450 55.297 0.153
RESID 89 (L): CB 38.020 38.020 42.056 -4.037
RESID 89 (L): H 8.570 8.570 8.580 -0.010
RESID 90 (D): N 126.910 126.910 116.235 10.675
RESID 90 (D): HA 4.800 4.800 5.007 -0.207
RESID 90 (D): CA 52.950 52.950 52.762 0.188
RESID 90 (D): CB 43.810 43.810 43.383 0.427
RESID 90 (D): H 11.450 11.450 7.598 3.852
RESID 91 (R): N 116.950 116.950 121.181 -4.231
RESID 91 (R): HA 4.020 4.020 3.877 0.143
RESID 91 (R): CA 58.830 58.830 59.403 -0.573
RESID 91 (R): CB 30.280 30.280 29.788 0.492
RESID 91 (R): H 8.650 8.650 8.390 0.260
RESID 92 (N): N 120.740 120.740 118.675 2.065
RESID 92 (N): HA 4.380 4.380 4.556 -0.176
RESID 92 (N): CA 56.130 56.130 55.363 0.767
RESID 92 (N): CB 37.620 37.620 38.270 -0.650
RESID 92 (N): H 8.610 8.610 8.405 0.205
RESID 93 (H): N 121.170 121.170 120.284 0.886
RESID 93 (H): HA 4.190 4.190 4.185 0.005
RESID 93 (H): CA 59.510 59.510 59.281 0.229
RESID 93 (H): CB 31.380 31.380 29.673 1.707
RESID 93 (H): H 7.430 7.430 8.722 -1.292
RESID 94 (A): N 118.270 118.270 121.057 -2.787
RESID 94 (A): HA 3.740 3.740 3.947 -0.207
RESID 94 (A): CA 55.500 55.500 55.425 0.075
RESID 94 (A): CB 17.970 17.970 18.331 -0.360
RESID 94 (A): H 7.190 7.190 8.002 -0.812
RESID 95 (R): N 117.190 117.190 119.193 -2.003
RESID 95 (R): HA 3.910 3.910 4.021 -0.111
RESID 95 (R): CA 59.500 59.500 59.336 0.165
RESID 95 (R): CB 30.230 30.230 29.998 0.232
RESID 95 (R): H 7.600 7.600 7.654 -0.054
RESID 96 (L): N 120.700 120.700 119.464 1.236
RESID 96 (L): HA 4.080 4.080 3.977 0.103
RESID 96 (L): CA 57.900 57.900 57.703 0.197
RESID 96 (L): CB 41.340 41.340 41.652 -0.312
RESID 96 (L): H 7.990 7.990 7.911 0.079
RESID 97 (L): N 118.390 118.390 118.536 -0.146
RESID 97 (L): HA 3.910 3.910 3.842 0.068
RESID 97 (L): CA 58.100 58.100 58.076 0.024
RESID 97 (L): CB 41.890 41.890 41.141 0.749
RESID 97 (L): H 8.210 8.210 8.093 0.117
RESID 98 (R): N 117.470 117.470 118.130 -0.660
RESID 98 (R): HA 4.480 4.480 4.107 0.373
RESID 98 (R): CA 58.360 58.360 59.014 -0.654
RESID 98 (R): CB 28.740 28.740 29.570 -0.831
RESID 98 (R): H 7.740 7.740 7.768 -0.028
RESID 99 (Q): N 121.400 121.400 118.490 2.910
RESID 99 (Q): HA 4.070 4.070 4.167 -0.097
RESID 99 (Q): CA 58.680 58.680 57.976 0.704
RESID 99 (Q): CB 28.320 28.320 28.425 -0.105
RESID 99 (Q): H 8.030 8.030 8.139 -0.109
RESID 100 (L): N 118.940 118.940 118.372 0.568
RESID 100 (L): HA 4.260 4.260 4.196 0.064
RESID 100 (L): CA 55.460 55.460 55.330 0.130
RESID 100 (L): CB 42.240 42.240 42.175 0.065
RESID 100 (L): H 7.780 7.780 8.050 -0.270
RESID 101 (G): N 105.740 105.740 104.541 1.199
RESID 101 (G): CA 45.030 45.030 44.346 0.684
RESID 101 (G): H 7.700 7.700 7.509 0.191
RESID 102 (V): N 122.330 122.330 121.587 0.743
RESID 102 (V): HA 3.630 3.630 4.126 -0.496
RESID 102 (V): CA 63.600 63.600 62.027 1.573
RESID 102 (V): CB 31.490 31.490 33.739 -2.249
RESID 102 (V): H 7.520 7.520 7.871 -0.351
RESID 103 (E): N 128.990 128.990 114.773 14.217
RESID 103 (E): HA 4.170 4.170 4.470 -0.300
RESID 103 (E): CA 56.920 56.920 54.878 2.042
RESID 103 (E): CB 28.950 28.950 32.723 -3.773
RESID 103 (E): H 9.210 9.210 8.030 1.180
RESID 104 (A): N 124.410 124.410 122.328 2.082
RESID 104 (A): HA 3.760 3.760 4.241 -0.481
RESID 104 (A): CA 55.640 55.640 54.745 0.895
RESID 104 (A): CB 18.140 18.140 18.591 -0.451
RESID 104 (A): H 8.500 8.500 8.657 -0.157
RESID 105 (A): N 115.110 115.110 119.716 -4.606
RESID 105 (A): HA 4.130 4.130 4.229 -0.099
RESID 105 (A): CA 54.040 54.040 54.635 -0.595
RESID 105 (A): CB 19.060 19.060 18.897 0.163
RESID 105 (A): H 8.270 8.270 8.171 0.099
RESID 106 (R): N 115.080 115.080 115.789 -0.709
RESID 106 (R): HA 4.460 4.460 4.845 -0.385
RESID 106 (R): CA 56.510 56.510 57.010 -0.500
RESID 106 (R): CB 32.370 32.370 31.727 0.643
RESID 106 (R): H 7.740 7.740 7.949 -0.209
RESID 107 (V): N 118.170 118.170 122.117 -3.947
RESID 107 (V): HA 5.070 5.070 4.156 0.914
RESID 107 (V): CA 60.640 60.640 62.360 -1.720
RESID 107 (V): CB 33.600 33.600 31.921 1.679
RESID 107 (V): H 7.290 7.290 8.184 -0.894
RESID 108 (R): N 124.250 124.250 128.575 -4.325
RESID 108 (R): HA 4.620 4.620 4.634 -0.014
RESID 108 (R): CA 51.890 51.890 52.829 -0.939
RESID 108 (R): CB 34.980 34.980 34.327 0.653
RESID 108 (R): H 8.420 8.420 9.197 -0.777
RESID 109 (M): N 119.570 119.570 121.582 -2.012
RESID 109 (M): HA 4.960 4.960 4.873 0.087
RESID 109 (M): CA 53.820 53.820 54.179 -0.359
RESID 109 (M): CB 30.680 30.680 32.292 -1.612
RESID 109 (M): H 8.890 8.890 8.631 0.259
RESID 110 (L): N 128.660 128.660 126.649 2.011
RESID 110 (L): HA 3.960 3.960 4.269 -0.309
RESID 110 (L): CA 59.600 59.600 59.031 0.569
RESID 110 (L): CB 41.080 41.080 41.608 -0.528
RESID 110 (L): H 9.200 9.200 9.106 0.094
RESID 111 (R): N 111.910 111.910 116.098 -4.188
RESID 111 (R): HA 3.950 3.950 4.067 -0.117
RESID 111 (R): CA 59.920 59.920 58.584 1.336
RESID 111 (R): CB 28.500 28.500 29.635 -1.135
RESID 111 (R): H 8.930 8.930 8.635 0.295
RESID 112 (S): N 114.800 114.800 114.969 -0.169
RESID 112 (S): HA 4.290 4.290 4.315 -0.025
RESID 112 (S): CA 60.880 60.880 59.677 1.203
RESID 112 (S): CB 63.190 63.190 62.714 0.476
RESID 112 (S): H 7.680 7.680 7.710 -0.030
RESID 113 (F): N 119.260 119.260 118.653 0.607
RESID 113 (F): HA 4.350 4.350 4.524 -0.174
RESID 113 (F): CA 59.930 59.930 59.014 0.916
RESID 113 (F): CB 39.720 39.720 39.819 -0.099
RESID 113 (F): H 7.600 7.600 7.625 -0.025
RESID 114 (D): N 121.170 121.170 121.298 -0.128
RESID 114 (D): HA 5.020 5.020 4.995 0.025
RESID 114 (D): CA 51.100 51.100 52.133 -1.033
RESID 114 (D): CB 42.510 42.510 41.986 0.524
RESID 114 (D): H 7.430 7.430 7.414 0.016
RESID 115 (P): HA 4.490 4.490 4.340 0.150
RESID 115 (P): CA 64.350 64.350 64.811 -0.461
RESID 115 (P): CB 32.270 32.270 32.039 0.230
RESID 116 (R): N 117.910 117.910 116.569 1.341
RESID 116 (R): HA 4.270 4.270 4.483 -0.213
RESID 116 (R): CA 56.450 56.450 55.770 0.680
RESID 116 (R): CB 29.960 29.960 29.821 0.139
RESID 116 (R): H 8.580 8.580 7.822 0.758
RESID 117 (S): N 116.130 116.130 114.210 1.920
RESID 117 (S): HA 3.980 3.980 4.252 -0.272
RESID 117 (S): CA 59.790 59.790 60.672 -0.882
RESID 117 (S): CB 63.760 63.760 63.854 -0.094
RESID 117 (S): H 7.950 7.950 7.675 0.275
RESID 118 (G): N 110.080 110.080 108.829 1.251
RESID 118 (G): CA 45.370 45.370 45.583 -0.213
RESID 118 (G): H 8.150 8.150 8.550 -0.400
RESID 119 (T): HA 4.020 4.020 4.432 -0.412
RESID 119 (T): CA 63.290 63.290 62.834 0.456
RESID 119 (T): CB 69.140 69.140 70.061 -0.922
RESID 120 (H): HA 4.570 4.570 4.755 -0.185
RESID 120 (H): CA 56.010 56.010 54.559 1.452
RESID 120 (H): CB 30.990 30.990 31.557 -0.567
RESID 121 (A): N 125.880 125.880 123.194 2.686
RESID 121 (A): HA 4.340 4.340 4.357 -0.017
RESID 121 (A): CA 51.510 51.510 51.571 -0.061
RESID 121 (A): CB 18.600 18.600 20.434 -1.834
RESID 121 (A): H 7.980 7.980 8.396 -0.416
RESID 122 (L): N 119.810 119.810 118.198 1.612
RESID 122 (L): HA 4.280 4.280 4.445 -0.165
RESID 122 (L): CA 54.490 54.490 55.528 -1.038
RESID 122 (L): CB 43.700 43.700 43.850 -0.150
RESID 122 (L): H 7.810 7.810 8.322 -0.512
RESID 123 (D): N 119.050 119.050 117.201 1.849
RESID 123 (D): HA 4.570 4.570 4.566 0.004
RESID 123 (D): CA 55.320 55.320 53.653 1.667
RESID 123 (D): CB 42.670 42.670 42.917 -0.247
RESID 123 (D): H 8.270 8.270 7.603 0.667
RESID 124 (V): N 121.970 121.970 123.355 -1.385
RESID 124 (V): HA 4.260 4.260 4.258 0.002
RESID 124 (V): CA 62.310 62.310 61.297 1.013
RESID 124 (V): CB 30.780 30.780 33.364 -2.584
RESID 124 (V): H 7.930 7.930 8.366 -0.436
RESID 125 (E): N 129.490 129.490 125.635 3.855
RESID 125 (E): HA 4.080 4.080 4.117 -0.037
RESID 125 (E): CA 57.010 57.010 56.200 0.810
RESID 125 (E): CB 29.800 29.800 30.331 -0.531
RESID 125 (E): H 9.100 9.100 8.399 0.701
RESID 126 (D): N 122.300 122.300 117.743 4.557
RESID 126 (D): HA 4.110 4.110 4.840 -0.730
RESID 126 (D): CA 51.720 51.720 51.720 0.000
RESID 126 (D): CB 42.520 42.520 43.116 -0.596
RESID 126 (D): H 8.630 8.630 8.430 0.200
RESID 127 (P): HA 4.550 4.550 4.440 0.110
RESID 127 (P): CA 62.600 62.600 63.450 -0.850
RESID 127 (P): CB 30.980 30.980 32.224 -1.244
RESID 128 (Y): N 122.380 122.380 120.388 1.992
RESID 128 (Y): HA 3.800 3.800 4.175 -0.375
RESID 128 (Y): CA 63.120 63.120 60.309 2.811
RESID 128 (Y): CB 39.390 39.390 39.234 0.156
RESID 128 (Y): H 8.670 8.670 8.351 0.319
RESID 129 (Y): N 116.300 116.300 113.972 2.328
RESID 129 (Y): HA 4.490 4.490 4.757 -0.267
RESID 129 (Y): CA 58.480 58.480 58.127 0.353
RESID 129 (Y): CB 36.660 36.660 39.663 -3.003
RESID 129 (Y): H 8.680 8.680 8.249 0.431
RESID 130 (G): N 110.870 110.870 109.515 1.355
RESID 130 (G): CA 44.080 44.080 44.799 -0.719
RESID 130 (G): H 8.060 8.060 8.922 -0.862
RESID 131 (D): N 121.590 121.590 120.308 1.282
RESID 131 (D): HA 5.070 5.070 4.463 0.607
RESID 131 (D): CA 52.000 52.000 51.628 0.372
RESID 131 (D): CB 43.600 43.600 42.175 1.425
RESID 131 (D): H 9.290 9.290 7.472 1.818
RESID 132 (H): HA 4.110 4.110 4.239 -0.129
RESID 132 (H): CA 61.570 61.570 59.395 2.175
RESID 132 (H): CB 30.480 30.480 30.285 0.195
RESID 133 (S): N 115.370 115.370 114.845 0.525
RESID 133 (S): HA 4.180 4.180 4.025 0.155
RESID 133 (S): CA 62.070 62.070 62.443 -0.373
RESID 133 (S): CB 62.160 62.160 63.042 -0.882
RESID 133 (S): H 8.420 8.420 8.729 -0.309
RESID 134 (D): N 123.360 123.360 122.241 1.119
RESID 134 (D): HA 4.530 4.530 4.393 0.137
RESID 134 (D): CA 58.040 58.040 57.306 0.734
RESID 134 (D): CB 40.810 40.810 40.421 0.389
RESID 134 (D): H 7.980 7.980 8.111 -0.131
RESID 135 (F): N 118.940 118.940 118.765 0.175
RESID 135 (F): HA 3.800 3.800 4.296 -0.496
RESID 135 (F): CA 62.820 62.820 59.398 3.421
RESID 135 (F): CB 39.350 39.350 38.195 1.155
RESID 135 (F): H 7.850 7.850 7.933 -0.083
RESID 136 (E): N 121.410 121.410 118.063 3.347
RESID 136 (E): HA 4.180 4.180 4.241 -0.061
RESID 136 (E): CA 59.500 59.500 58.981 0.519
RESID 136 (E): CB 28.990 28.990 29.361 -0.371
RESID 136 (E): H 8.150 8.150 8.233 -0.083
RESID 137 (E): N 121.530 121.530 121.719 -0.189
RESID 137 (E): HA 4.290 4.290 4.056 0.234
RESID 137 (E): CA 59.400 59.400 59.567 -0.167
RESID 137 (E): CB 28.890 28.890 29.170 -0.280
RESID 137 (E): H 7.870 7.870 8.545 -0.675
RESID 138 (V): N 119.930 119.930 119.672 0.258
RESID 138 (V): HA 3.480 3.480 3.710 -0.230
RESID 138 (V): CA 67.080 67.080 66.243 0.837
RESID 138 (V): CB 31.350 31.350 31.083 0.267
RESID 138 (V): H 7.770 7.770 7.634 0.136
RESID 139 (F): N 119.130 119.130 121.515 -2.385
RESID 139 (F): HA 3.560 3.560 4.035 -0.475
RESID 139 (F): CA 62.680 62.680 61.620 1.060
RESID 139 (F): CB 39.170 39.170 38.745 0.425
RESID 139 (F): H 8.050 8.050 7.835 0.215
RESID 140 (A): N 121.040 121.040 121.667 -0.627
RESID 140 (A): HA 3.990 3.990 4.240 -0.250
RESID 140 (A): CA 55.120 55.120 54.766 0.354
RESID 140 (A): CB 18.300 18.300 18.308 -0.008
RESID 140 (A): H 8.010 8.010 8.104 -0.094
RESID 141 (V): N 118.550 118.550 119.318 -0.768
RESID 141 (V): HA 3.810 3.810 3.505 0.305
RESID 141 (V): CA 65.600 65.600 66.596 -0.996
RESID 141 (V): CB 31.450 31.450 31.453 -0.003
RESID 141 (V): H 8.300 8.300 7.879 0.421
RESID 142 (I): N 121.410 121.410 118.975 2.435
RESID 142 (I): HA 3.390 3.390 3.384 0.006
RESID 142 (I): CA 66.050 66.050 65.304 0.746
RESID 142 (I): CB 37.310 37.310 37.634 -0.324
RESID 142 (I): H 8.150 8.150 8.101 0.049
RESID 143 (E): N 119.630 119.630 118.757 0.873
RESID 143 (E): HA 3.540 3.540 3.731 -0.191
RESID 143 (E): CA 59.760 59.760 59.021 0.739
RESID 143 (E): CB 29.730 29.730 28.615 1.115
RESID 143 (E): H 8.640 8.640 8.108 0.532
RESID 144 (S): N 110.920 110.920 114.266 -3.346
RESID 144 (S): HA 4.230 4.230 4.254 -0.024
RESID 144 (S): CA 60.810 60.810 60.369 0.441
RESID 144 (S): CB 63.610 63.610 63.324 0.286
RESID 144 (S): H 7.640 7.640 7.947 -0.307
RESID 145 (A): N 123.110 123.110 124.383 -1.273
RESID 145 (A): HA 4.120 4.120 4.264 -0.144
RESID 145 (A): CA 53.400 53.400 54.123 -0.723
RESID 145 (A): CB 20.880 20.880 18.353 2.527
RESID 145 (A): H 7.500 7.500 7.666 -0.166
RESID 146 (L): N 114.220 114.220 119.594 -5.374
RESID 146 (L): HA 3.940 3.940 3.831 0.109
RESID 146 (L): CA 59.050 59.050 59.442 -0.392
RESID 146 (L): CB 39.460 39.460 39.374 0.086
RESID 146 (L): H 7.410 7.410 8.242 -0.832
RESID 147 (P): HA 4.450 4.450 4.402 0.048
RESID 147 (P): CA 67.840 67.840 64.672 3.168
RESID 147 (P): CB 31.220 31.220 31.022 0.198
RESID 148 (G): N 102.590 102.590 106.875 -4.285
RESID 148 (G): CA 47.260 47.260 45.700 1.560
RESID 148 (G): H 7.960 7.960 7.976 -0.016
RESID 149 (L): N 128.060 128.060 123.450 4.610
RESID 149 (L): HA 3.630 3.630 3.281 0.349
RESID 149 (L): CA 57.350 57.350 57.263 0.087
RESID 149 (L): CB 41.200 41.200 41.449 -0.249
RESID 149 (L): H 7.620 7.620 8.535 -0.915
RESID 150 (H): N 120.730 120.730 118.399 2.331
RESID 150 (H): HA 4.170 4.170 4.284 -0.114
RESID 150 (H): CA 62.380 62.380 61.490 0.890
RESID 150 (H): CB 30.510 30.510 29.787 0.723
RESID 150 (H): H 8.430 8.430 8.666 -0.236
RESID 151 (D): N 118.170 118.170 119.891 -1.721
RESID 151 (D): HA 4.420 4.420 4.428 -0.008
RESID 151 (D): CA 57.810 57.810 57.942 -0.132
RESID 151 (D): CB 40.030 40.030 40.696 -0.666
RESID 151 (D): H 7.820 7.820 8.222 -0.402
RESID 152 (W): N 122.780 122.780 121.913 0.867
RESID 152 (W): HA 4.110 4.110 4.678 -0.568
RESID 152 (W): CA 62.610 62.610 60.847 1.763
RESID 152 (W): CB 29.790 29.790 30.302 -0.512
RESID 152 (W): H 7.900 7.900 7.896 0.004
RESID 153 (V): N 119.460 119.460 117.766 1.694
RESID 153 (V): HA 3.350 3.350 3.956 -0.606
RESID 153 (V): CA 66.980 66.980 66.048 0.932
RESID 153 (V): CB 31.900 31.900 31.024 0.876
RESID 153 (V): H 8.560 8.560 8.561 -0.001
RESID 154 (D): N 120.500 120.500 121.587 -1.087
RESID 154 (D): HA 4.200 4.200 4.347 -0.147
RESID 154 (D): CA 57.570 57.570 58.481 -0.911
RESID 154 (D): CB 39.860 39.860 40.759 -0.899
RESID 154 (D): H 8.530 8.530 8.919 -0.389
RESID 155 (E): N 120.090 120.090 119.644 0.446
RESID 155 (E): HA 3.930 3.930 3.976 -0.046
RESID 155 (E): CA 59.160 59.160 59.234 -0.074
RESID 155 (E): CB 29.290 29.290 29.370 -0.080
RESID 155 (E): H 7.870 7.870 8.351 -0.481
RESID 156 (R): N 119.230 119.230 118.974 0.256
RESID 156 (R): HA 3.810 3.810 4.042 -0.232
RESID 156 (R): CA 56.990 56.990 57.133 -0.143
RESID 156 (R): CB 29.110 29.110 29.404 -0.294
RESID 156 (R): H 7.660 7.660 8.009 -0.349
RESID 157 (L): N 118.790 118.790 117.865 0.925
RESID 157 (L): HA 4.100 4.100 4.194 -0.094
RESID 157 (L): CA 56.680 56.680 57.889 -1.209
RESID 157 (L): CB 41.690 41.690 40.544 1.146
RESID 157 (L): H 8.470 8.470 8.490 -0.020
RESID 158 (A): N 120.760 120.760 123.095 -2.335
RESID 158 (A): HA 4.190 4.190 4.143 0.047
RESID 158 (A): CA 53.280 53.280 54.726 -1.446
RESID 158 (A): CB 18.390 18.390 18.804 -0.414
RESID 158 (A): H 7.490 7.490 7.576 -0.086
RESID 159 (R): N 117.810 117.810 116.316 1.494
RESID 159 (R): HA 4.210 4.210 4.197 0.013
RESID 159 (R): CA 56.780 56.780 56.599 0.181
RESID 159 (R): CB 30.530 30.530 29.789 0.741
RESID 159 (R): H 7.650 7.650 7.782 -0.132
RESID 160 (N): N 118.560 118.560 118.410 0.150
RESID 160 (N): HA 4.740 4.740 4.497 0.243
RESID 160 (N): CA 53.250 53.250 55.355 -2.105
RESID 160 (N): CB 39.170 39.170 39.259 -0.089
RESID 160 (N): H 8.100 8.100 7.858 0.242
RESID 161 (G): N 108.900 108.900 105.274 3.626
RESID 161 (G): CA 44.730 44.730 45.099 -0.369
RESID 161 (G): H 7.980 7.980 7.383 0.597
RESID 162 (P): HA 4.460 4.460 4.543 -0.083
RESID 162 (P): CA 63.450 63.450 62.877 0.573
RESID 162 (P): CB 32.200 32.200 30.847 1.353
N HA C CA CB H
RESID 2 (S): 4.671 -0.106 ----- 0.710 -1.575 0.994
RESID 3 (D): 5.347 0.077 ----- -0.048 0.577 -0.025
RESID 4 (P): ----- -0.051 ----- 0.199 -0.705 -----
RESID 5 (L): 3.221 0.077 ----- 0.189 1.523 -0.347
RESID 6 (H): 9.129 0.950 ----- -2.231 0.439 1.408
RESID 7 (V): 1.174 -0.433 ----- -0.472 2.179 -0.138
RESID 8 (T): -0.676 0.436 ----- -0.389 0.948 -0.994
RESID 9 (F): -2.654 0.154 ----- 0.261 3.386 0.119
RESID 10 (V): -1.171 0.082 ----- -0.404 1.668 -0.480
RESID 11 (C): -3.098 -0.900 ----- 1.074 -1.669 -0.796
RESID 12 (T): ----- 0.827 ----- 1.994 1.792 -----
RESID 13 (G): ----- ----- ----- -0.267 ----- -----
RESID 14 (N): 3.368 -0.356 ----- 0.266 3.685 1.011
RESID 15 (I): -8.084 0.047 ----- 2.136 3.249 -0.443
RESID 16 (C): -3.692 -0.167 ----- 0.784 0.675 -0.189
RESID 18 (S): 7.593 -0.460 ----- -0.532 3.870 2.877
RESID 19 (P): ----- -0.139 ----- 0.087 -2.220 -----
RESID 20 (M): -5.712 -0.223 ----- 1.659 1.554 -1.294
RESID 21 (A): -1.953 -0.413 ----- 0.545 -0.859 -0.862
RESID 22 (E): -3.385 -0.787 ----- -0.436 -0.156 -0.037
RESID 23 (K): -1.746 -0.279 ----- -0.288 -1.615 0.363
RESID 24 (M): -5.105 0.260 ----- -1.182 2.869 -0.078
RESID 25 (F): 2.349 -0.194 ----- 1.583 2.443 0.337
RESID 26 (A): -5.118 0.458 ----- 0.894 0.539 1.197
RESID 27 (Q): -0.777 0.126 ----- 0.754 0.532 -0.129
RESID 28 (Q): -2.448 0.114 ----- 0.472 -0.732 0.660
RESID 29 (L): -1.055 -0.027 ----- 0.212 0.559 0.201
RESID 30 (R): 2.787 -0.092 ----- 0.689 0.232 -0.091
RESID 31 (H): 1.060 0.158 ----- -0.198 0.548 0.021
RESID 32 (R): -1.452 0.113 ----- -0.103 -0.409 -0.279
RESID 33 (G): -2.052 ----- ----- 1.088 ----- -0.437
RESID 34 (L): 2.785 -0.147 ----- 0.429 0.629 -0.434
RESID 35 (G): -0.174 ----- ----- -0.640 ----- 0.957
RESID 36 (D): -3.188 0.162 ----- -0.304 0.285 0.232
RESID 37 (A): 2.119 0.095 ----- -0.120 0.744 -0.379
RESID 38 (V): -1.242 0.301 ----- -0.260 0.460 -0.499
RESID 39 (R): 1.499 0.087 ----- 1.412 1.469 1.184
RESID 40 (V): 2.651 0.887 ----- -0.461 -0.218 0.128
RESID 41 (T): -0.589 0.038 ----- 0.929 2.146 -0.159
RESID 42 (S): -3.570 0.684 ----- 0.419 -0.741 -0.516
RESID 43 (A): -0.759 -0.874 ----- -0.557 -1.048 -0.322
RESID 44 (G): -2.233 ----- ----- -1.666 ----- 0.502
RESID 45 (T): -1.234 -0.088 ----- 0.561 -0.702 0.489
RESID 46 (G): 1.812 ----- ----- -0.146 ----- 0.508
RESID 47 (N): -3.737 0.117 ----- -2.588 2.828 0.009
RESID 48 (W): -4.057 -0.356 ----- 0.053 -0.466 -1.645
RESID 49 (H): -2.617 0.060 ----- -1.572 1.430 0.322
RESID 50 (V): -1.644 -0.460 ----- 1.011 -0.024 -0.504
RESID 51 (G): -1.088 ----- ----- -0.592 ----- 0.046
RESID 52 (S): 1.776 -0.037 ----- 1.723 -0.343 0.500
RESID 53 (C): -0.033 -0.371 ----- 1.310 -2.941 -0.260
RESID 54 (A): -5.419 -0.119 ----- 0.073 -2.904 -0.077
RESID 55 (D): 1.429 -0.032 ----- 0.904 5.217 0.225
RESID 56 (E): 3.912 0.268 ----- 0.029 0.467 0.355
RESID 57 (R): 1.669 0.005 ----- -0.068 -1.060 1.224
RESID 58 (A): -0.761 0.008 ----- 0.338 0.324 -0.799
RESID 59 (A): -2.597 -0.072 ----- -0.205 -0.260 -0.078
RESID 60 (G): -2.389 ----- ----- 0.117 ----- -0.075
RESID 61 (V): 2.817 0.070 ----- 1.279 0.275 -0.240
RESID 62 (L): -0.720 -0.147 ----- 0.705 0.097 -0.448
RESID 63 (R): 0.250 -0.090 ----- 0.535 0.808 0.254
RESID 64 (A): 1.098 -0.058 ----- 0.442 -0.184 0.246
RESID 65 (H): -2.272 -0.039 ----- -0.638 0.331 -0.418
RESID 66 (G): 0.269 ----- ----- 1.126 ----- 0.294
RESID 67 (Y): -0.573 0.024 ----- 0.734 0.741 0.055
RESID 68 (P): ----- 0.041 ----- -0.302 0.326 -----
RESID 69 (T): -7.832 -0.121 ----- -0.173 1.403 -0.235
RESID 70 (D): 0.141 -0.250 ----- 1.030 -0.465 0.062
RESID 71 (H): -2.598 -0.174 ----- 0.917 2.064 -0.017
RESID 72 (R): -1.064 -0.671 ----- 0.377 0.654 -0.855
RESID 73 (A): -1.287 0.323 ----- -0.449 -1.405 0.956
RESID 74 (A): 1.162 0.037 ----- 0.338 1.894 1.303
RESID 75 (Q): 3.708 0.205 ----- -0.048 -1.458 0.400
RESID 76 (V): 0.982 -0.118 ----- 0.365 1.775 0.539
RESID 77 (G): 5.186 ----- ----- -0.368 ----- 2.344
RESID 78 (T): -0.602 -0.193 ----- -1.001 -0.057 0.122
RESID 79 (E): 0.158 -0.027 ----- 0.338 0.265 0.228
RESID 80 (H): 1.060 -0.323 ----- 1.325 0.647 -0.485
RESID 81 (L): -5.495 -0.194 ----- -0.027 -0.783 -0.425
RESID 82 (A): 1.469 0.185 ----- 0.009 0.178 -0.451
RESID 83 (A): 1.446 -0.284 ----- 1.089 -1.932 0.168
RESID 84 (D): -1.473 -0.244 ----- 1.259 0.982 0.135
RESID 85 (L): -3.008 -0.623 ----- 1.259 0.558 -0.844
RESID 86 (L): 0.486 -0.248 ----- 1.654 -0.396 -0.087
RESID 87 (V): -4.353 -0.232 ----- -1.496 0.052 -0.026
RESID 88 (A): -1.836 -0.360 ----- -0.540 -0.488 -0.656
RESID 89 (L): 9.397 -0.325 ----- 0.153 -4.037 -0.010
RESID 90 (D): 10.675 -0.207 ----- 0.188 0.427 3.852
RESID 91 (R): -4.231 0.143 ----- -0.573 0.492 0.260
RESID 92 (N): 2.065 -0.176 ----- 0.767 -0.650 0.205
RESID 93 (H): 0.886 0.005 ----- 0.229 1.707 -1.292
RESID 94 (A): -2.787 -0.207 ----- 0.075 -0.360 -0.812
RESID 95 (R): -2.003 -0.111 ----- 0.165 0.232 -0.054
RESID 96 (L): 1.236 0.103 ----- 0.197 -0.312 0.079
RESID 97 (L): -0.146 0.068 ----- 0.024 0.749 0.117
RESID 98 (R): -0.660 0.373 ----- -0.654 -0.831 -0.028
RESID 99 (Q): 2.910 -0.097 ----- 0.704 -0.105 -0.109
RESID 100 (L): 0.568 0.064 ----- 0.130 0.065 -0.270
RESID 101 (G): 1.199 ----- ----- 0.684 ----- 0.191
RESID 102 (V): 0.743 -0.496 ----- 1.573 -2.249 -0.351
RESID 103 (E): 14.217 -0.300 ----- 2.042 -3.773 1.180
RESID 104 (A): 2.082 -0.481 ----- 0.895 -0.451 -0.157
RESID 105 (A): -4.606 -0.099 ----- -0.595 0.163 0.099
RESID 106 (R): -0.709 -0.385 ----- -0.500 0.643 -0.209
RESID 107 (V): -3.947 0.914 ----- -1.720 1.679 -0.894
RESID 108 (R): -4.325 -0.014 ----- -0.939 0.653 -0.777
RESID 109 (M): -2.012 0.087 ----- -0.359 -1.612 0.259
RESID 110 (L): 2.011 -0.309 ----- 0.569 -0.528 0.094
RESID 111 (R): -4.188 -0.117 ----- 1.336 -1.135 0.295
RESID 112 (S): -0.169 -0.025 ----- 1.203 0.476 -0.030
RESID 113 (F): 0.607 -0.174 ----- 0.916 -0.099 -0.025
RESID 114 (D): -0.128 0.025 ----- -1.033 0.524 0.016
RESID 115 (P): ----- 0.150 ----- -0.461 0.230 -----
RESID 116 (R): 1.341 -0.213 ----- 0.680 0.139 0.758
RESID 117 (S): 1.920 -0.272 ----- -0.882 -0.094 0.275
RESID 118 (G): 1.251 ----- ----- -0.213 ----- -0.400
RESID 119 (T): ----- -0.412 ----- 0.456 -0.922 -----
RESID 120 (H): ----- -0.185 ----- 1.452 -0.567 -----
RESID 121 (A): 2.686 -0.017 ----- -0.061 -1.834 -0.416
RESID 122 (L): 1.612 -0.165 ----- -1.038 -0.150 -0.512
RESID 123 (D): 1.849 0.004 ----- 1.667 -0.247 0.667
RESID 124 (V): -1.385 0.002 ----- 1.013 -2.584 -0.436
RESID 125 (E): 3.855 -0.037 ----- 0.810 -0.531 0.701
RESID 126 (D): 4.557 -0.730 ----- 0.000 -0.596 0.200
RESID 127 (P): ----- 0.110 ----- -0.850 -1.244 -----
RESID 128 (Y): 1.992 -0.375 ----- 2.811 0.156 0.319
RESID 129 (Y): 2.328 -0.267 ----- 0.353 -3.003 0.431
RESID 130 (G): 1.355 ----- ----- -0.719 ----- -0.862
RESID 131 (D): 1.282 0.607 ----- 0.372 1.425 1.818
RESID 132 (H): ----- -0.129 ----- 2.175 0.195 -----
RESID 133 (S): 0.525 0.155 ----- -0.373 -0.882 -0.309
RESID 134 (D): 1.119 0.137 ----- 0.734 0.389 -0.131
RESID 135 (F): 0.175 -0.496 ----- 3.421 1.155 -0.083
RESID 136 (E): 3.347 -0.061 ----- 0.519 -0.371 -0.083
RESID 137 (E): -0.189 0.234 ----- -0.167 -0.280 -0.675
RESID 138 (V): 0.258 -0.230 ----- 0.837 0.267 0.136
RESID 139 (F): -2.385 -0.475 ----- 1.060 0.425 0.215
RESID 140 (A): -0.627 -0.250 ----- 0.354 -0.008 -0.094
RESID 141 (V): -0.768 0.305 ----- -0.996 -0.003 0.421
RESID 142 (I): 2.435 0.006 ----- 0.746 -0.324 0.049
RESID 143 (E): 0.873 -0.191 ----- 0.739 1.115 0.532
RESID 144 (S): -3.346 -0.024 ----- 0.441 0.286 -0.307
RESID 145 (A): -1.273 -0.144 ----- -0.723 2.527 -0.166
RESID 146 (L): -5.374 0.109 ----- -0.392 0.086 -0.832
RESID 147 (P): ----- 0.048 ----- 3.168 0.198 -----
RESID 148 (G): -4.285 ----- ----- 1.560 ----- -0.016
RESID 149 (L): 4.610 0.349 ----- 0.087 -0.249 -0.915
RESID 150 (H): 2.331 -0.114 ----- 0.890 0.723 -0.236
RESID 151 (D): -1.721 -0.008 ----- -0.132 -0.666 -0.402
RESID 152 (W): 0.867 -0.568 ----- 1.763 -0.512 0.004
RESID 153 (V): 1.694 -0.606 ----- 0.932 0.876 -0.001
RESID 154 (D): -1.087 -0.147 ----- -0.911 -0.899 -0.389
RESID 155 (E): 0.446 -0.046 ----- -0.074 -0.080 -0.481
RESID 156 (R): 0.256 -0.232 ----- -0.143 -0.294 -0.349
RESID 157 (L): 0.925 -0.094 ----- -1.209 1.146 -0.020
RESID 158 (A): -2.335 0.047 ----- -1.446 -0.414 -0.086
RESID 159 (R): 1.494 0.013 ----- 0.181 0.741 -0.132
RESID 160 (N): 0.150 0.243 ----- -2.105 -0.089 0.242
RESID 161 (G): 3.626 ----- ----- -0.369 ----- 0.597
RESID 162 (P): ----- -0.083 ----- 0.573 1.353 -----
DATA CS_STAT_INFO N RMS: 3.236 ppm Count: 149 Average Difference: -0.023 +/- 3.247 ppm
DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 175 Average Difference: 0.048 +/- 0.368 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 161 Average Difference: -0.255 +/- 0.963 ppm
DATA CS_STAT_INFO CB RMS: 1.385 ppm Count: 147 Average Difference: -0.159 +/- 1.381 ppm
DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 149 Average Difference: -0.040 +/- 0.698 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 120.766 -0.916
RESID 1 (M): HA 4.500 4.500 4.706 -0.206
RESID 1 (M): CA 55.450 55.450 56.118 -0.668
RESID 1 (M): CB 33.170 33.170 31.916 1.254
RESID 1 (M): H 8.140 8.140 8.635 -0.495
RESID 2 (S): N 117.000 117.000 115.166 1.834
RESID 2 (S): HA 4.430 4.430 4.390 0.040
RESID 2 (S): CA 58.320 58.320 59.216 -0.896
RESID 2 (S): CB 63.990 63.990 64.453 -0.463
RESID 2 (S): H 8.340 8.340 8.210 0.130
RESID 3 (D): N 123.200 123.200 117.500 5.700
RESID 3 (D): HA 4.860 4.860 4.983 -0.123
RESID 3 (D): CA 52.880 52.880 51.886 0.994
RESID 3 (D): CB 40.800 40.800 41.195 -0.395
RESID 3 (D): H 8.260 8.260 7.732 0.528
RESID 4 (P): HA 4.400 4.400 4.576 -0.176
RESID 4 (P): CA 62.820 62.820 62.380 0.439
RESID 4 (P): CB 31.910 31.910 32.926 -1.016
RESID 5 (L): N 123.160 123.160 120.407 2.753
RESID 5 (L): HA 4.390 4.390 4.504 -0.114
RESID 5 (L): CA 55.280 55.280 54.787 0.493
RESID 5 (L): CB 44.350 44.350 43.557 0.793
RESID 5 (L): H 7.670 7.670 7.967 -0.297
RESID 6 (H): N 127.160 127.160 119.216 7.944
RESID 6 (H): HA 6.030 6.030 4.888 1.142
RESID 6 (H): CA 52.900 52.900 54.862 -1.962
RESID 6 (H): CB 32.130 32.130 31.191 0.940
RESID 6 (H): H 10.080 10.080 8.586 1.494
RESID 7 (V): N 128.620 128.620 127.411 1.209
RESID 7 (V): HA 4.500 4.500 4.838 -0.338
RESID 7 (V): CA 60.800 60.800 61.084 -0.284
RESID 7 (V): CB 34.800 34.800 32.267 2.533
RESID 7 (V): H 8.930 8.930 9.121 -0.191
RESID 8 (T): N 121.530 121.530 122.868 -1.338
RESID 8 (T): HA 5.270 5.270 4.630 0.640
RESID 8 (T): CA 58.520 58.520 59.330 -0.810
RESID 8 (T): CB 70.750 70.750 70.109 0.641
RESID 8 (T): H 7.970 7.970 8.818 -0.848
RESID 9 (F): N 125.360 125.360 128.095 -2.735
RESID 9 (F): HA 5.210 5.210 5.007 0.203
RESID 9 (F): CA 56.310 56.310 55.561 0.749
RESID 9 (F): CB 42.830 42.830 39.516 3.314
RESID 9 (F): H 8.180 8.180 7.950 0.230
RESID 10 (V): N 121.120 121.120 123.321 -2.201
RESID 10 (V): HA 5.360 5.360 5.000 0.360
RESID 10 (V): CA 60.420 60.420 61.599 -1.179
RESID 10 (V): CB 35.550 35.550 32.501 3.049
RESID 10 (V): H 8.710 8.710 9.268 -0.558
RESID 11 (C): N 123.270 123.270 126.069 -2.799
RESID 11 (C): HA 3.260 3.260 4.583 -1.323
RESID 11 (C): CA 57.630 57.630 56.057 1.573
RESID 11 (C): CB 30.350 30.350 31.445 -1.095
RESID 11 (C): H 7.940 7.940 8.591 -0.651
RESID 12 (T): HA 5.010 5.010 4.090 0.920
RESID 12 (T): CA 64.870 64.870 63.366 1.504
RESID 12 (T): CB 69.180 69.180 66.995 2.185
RESID 13 (G): CA 44.960 44.960 44.938 0.022
RESID 14 (N): N 119.960 119.960 116.551 3.409
RESID 14 (N): HA 3.930 3.930 4.368 -0.438
RESID 14 (N): CA 54.870 54.870 54.369 0.501
RESID 14 (N): CB 40.670 40.670 37.982 2.688
RESID 14 (N): H 9.280 9.280 8.645 0.635
RESID 15 (I): N 101.060 101.060 109.522 -8.462
RESID 15 (I): HA 4.680 4.680 4.616 0.064
RESID 15 (I): CA 62.790 62.790 61.819 0.971
RESID 15 (I): CB 42.140 42.140 37.974 4.166
RESID 15 (I): H 7.100 7.100 7.974 -0.874
RESID 16 (C): N 116.020 116.020 116.820 -0.800
RESID 16 (C): HA 4.940 4.940 4.730 0.210
RESID 16 (C): CA 60.060 60.060 58.187 1.873
RESID 16 (C): CB 28.950 28.950 28.833 0.117
RESID 16 (C): H 7.700 7.700 7.735 -0.035
RESID 18 (S): N 122.340 122.340 114.517 7.823
RESID 18 (S): HA 3.810 3.810 4.149 -0.339
RESID 18 (S): CA 62.710 62.710 63.502 -0.792
RESID 18 (S): CB 64.860 64.860 61.169 3.691
RESID 18 (S): H 11.420 11.420 8.623 2.797
RESID 19 (P): HA 3.970 3.970 4.083 -0.113
RESID 19 (P): CA 65.030 65.030 65.025 0.005
RESID 19 (P): CB 28.690 28.690 30.834 -2.143
RESID 20 (M): N 112.430 112.430 117.972 -5.542
RESID 20 (M): HA 3.730 3.730 3.896 -0.166
RESID 20 (M): CA 60.160 60.160 59.680 0.480
RESID 20 (M): CB 33.040 33.040 32.196 0.844
RESID 20 (M): H 6.310 6.310 7.510 -1.200
RESID 21 (A): N 117.800 117.800 119.948 -2.148
RESID 21 (A): HA 3.400 3.400 3.750 -0.350
RESID 21 (A): CA 54.990 54.990 54.600 0.390
RESID 21 (A): CB 16.490 16.490 17.598 -1.108
RESID 21 (A): H 6.550 6.550 7.445 -0.895
RESID 22 (E): N 115.520 115.520 118.612 -3.092
RESID 22 (E): HA 3.680 3.680 4.119 -0.439
RESID 22 (E): CA 59.550 59.550 59.675 -0.125
RESID 22 (E): CB 29.790 29.790 29.838 -0.048
RESID 22 (E): H 7.800 7.800 7.844 -0.044
RESID 23 (K): N 114.220 114.220 115.893 -1.673
RESID 23 (K): HA 4.000 4.000 4.198 -0.198
RESID 23 (K): CA 57.760 57.760 57.867 -0.107
RESID 23 (K): CB 30.800 30.800 32.404 -1.604
RESID 23 (K): H 8.040 8.040 7.578 0.462
RESID 24 (M): N 115.250 115.250 120.210 -4.960
RESID 24 (M): HA 3.950 3.950 3.547 0.403
RESID 24 (M): CA 57.980 57.980 59.040 -1.060
RESID 24 (M): CB 35.500 35.500 32.531 2.969
RESID 24 (M): H 7.610 7.610 7.778 -0.168
RESID 25 (F): N 119.090 119.090 116.391 2.699
RESID 25 (F): HA 4.340 4.340 4.560 -0.220
RESID 25 (F): CA 60.030 60.030 59.927 0.103
RESID 25 (F): CB 39.460 39.460 37.515 1.945
RESID 25 (F): H 8.560 8.560 7.722 0.838
RESID 26 (A): N 117.830 117.830 122.438 -4.608
RESID 26 (A): HA 3.930 3.930 3.768 0.162
RESID 26 (A): CA 56.060 56.060 55.113 0.947
RESID 26 (A): CB 18.410 18.410 17.885 0.525
RESID 26 (A): H 8.800 8.800 7.228 1.572
RESID 27 (Q): N 117.550 117.550 118.479 -0.929
RESID 27 (Q): HA 4.050 4.050 4.063 -0.013
RESID 27 (Q): CA 59.610 59.610 58.912 0.698
RESID 27 (Q): CB 28.450 28.450 27.873 0.577
RESID 27 (Q): H 7.690 7.690 7.835 -0.145
RESID 28 (Q): N 117.530 117.530 119.898 -2.368
RESID 28 (Q): HA 4.140 4.140 4.054 0.086
RESID 28 (Q): CA 59.180 59.180 58.939 0.241
RESID 28 (Q): CB 28.110 28.110 28.962 -0.852
RESID 28 (Q): H 8.210 8.210 7.579 0.631
RESID 29 (L): N 119.330 119.330 119.441 -0.111
RESID 29 (L): HA 3.930 3.930 4.048 -0.118
RESID 29 (L): CA 58.080 58.080 57.965 0.115
RESID 29 (L): CB 41.900 41.900 41.539 0.361
RESID 29 (L): H 8.540 8.540 8.422 0.118
RESID 30 (R): N 120.880 120.880 118.286 2.594
RESID 30 (R): HA 3.970 3.970 4.061 -0.091
RESID 30 (R): CA 59.790 59.790 59.180 0.610
RESID 30 (R): CB 29.520 29.520 29.329 0.191
RESID 30 (R): H 8.050 8.050 8.391 -0.341
RESID 31 (H): N 119.770 119.770 118.400 1.370
RESID 31 (H): HA 4.550 4.550 4.450 0.100
RESID 31 (H): CA 58.080 58.080 58.582 -0.502
RESID 31 (H): CB 30.710 30.710 30.200 0.510
RESID 31 (H): H 8.440 8.440 8.502 -0.062
RESID 32 (R): N 115.430 115.430 116.875 -1.445
RESID 32 (R): HA 4.590 4.590 4.490 0.100
RESID 32 (R): CA 55.970 55.970 56.062 -0.092
RESID 32 (R): CB 31.220 31.220 31.521 -0.301
RESID 32 (R): H 7.500 7.500 7.791 -0.291
RESID 33 (G): N 106.730 106.730 108.199 -1.469
RESID 33 (G): CA 46.200 46.200 44.982 1.218
RESID 33 (G): H 7.750 7.750 8.193 -0.443
RESID 34 (L): N 119.980 119.980 118.310 1.670
RESID 34 (L): HA 4.680 4.680 4.778 -0.098
RESID 34 (L): CA 54.150 54.150 53.911 0.239
RESID 34 (L): CB 43.190 43.190 41.977 1.213
RESID 34 (L): H 7.980 7.980 8.673 -0.693
RESID 35 (G): N 108.660 108.660 109.056 -0.396
RESID 35 (G): CA 47.100 47.100 47.707 -0.607
RESID 35 (G): H 8.830 8.830 7.914 0.916
RESID 36 (D): N 115.360 115.360 118.118 -2.758
RESID 36 (D): HA 4.770 4.770 4.690 0.080
RESID 36 (D): CA 54.390 54.390 54.841 -0.451
RESID 36 (D): CB 41.170 41.170 41.254 -0.084
RESID 36 (D): H 8.300 8.300 8.165 0.135
RESID 37 (A): N 121.460 121.460 119.673 1.787
RESID 37 (A): HA 4.310 4.310 4.201 0.109
RESID 37 (A): CA 52.950 52.950 53.329 -0.379
RESID 37 (A): CB 20.850 20.850 20.015 0.835
RESID 37 (A): H 7.380 7.380 7.714 -0.334
RESID 38 (V): N 115.660 115.660 116.509 -0.849
RESID 38 (V): HA 4.800 4.800 4.479 0.321
RESID 38 (V): CA 60.040 60.040 60.974 -0.934
RESID 38 (V): CB 35.190 35.190 35.291 -0.101
RESID 38 (V): H 7.100 7.100 7.994 -0.894
RESID 39 (R): N 129.230 129.230 128.057 1.173
RESID 39 (R): HA 4.540 4.540 4.546 -0.006
RESID 39 (R): CA 54.710 54.710 53.441 1.268
RESID 39 (R): CB 32.320 32.320 30.912 1.408
RESID 39 (R): H 9.730 9.730 8.430 1.300
RESID 40 (V): N 126.240 126.240 123.340 2.900
RESID 40 (V): HA 5.690 5.690 4.918 0.772
RESID 40 (V): CA 60.560 60.560 61.109 -0.549
RESID 40 (V): CB 33.940 33.940 34.950 -1.010
RESID 40 (V): H 8.610 8.610 8.498 0.112
RESID 41 (T): N 117.310 117.310 118.656 -1.346
RESID 41 (T): HA 4.890 4.890 4.878 0.012
RESID 41 (T): CA 60.300 60.300 59.538 0.763
RESID 41 (T): CB 73.890 73.890 71.610 2.280
RESID 41 (T): H 8.870 8.870 8.982 -0.112
RESID 42 (S): N 109.960 109.960 113.219 -3.259
RESID 42 (S): HA 5.720 5.720 4.854 0.866
RESID 42 (S): CA 58.090 58.090 57.928 0.162
RESID 42 (S): CB 65.870 65.870 66.275 -0.405
RESID 42 (S): H 8.060 8.060 8.606 -0.546
RESID 43 (A): N 119.200 119.200 119.730 -0.530
RESID 43 (A): HA 4.260 4.260 5.193 -0.933
RESID 43 (A): CA 51.180 51.180 51.844 -0.664
RESID 43 (A): CB 20.830 20.830 21.812 -0.982
RESID 43 (A): H 8.710 8.710 9.052 -0.342
RESID 44 (G): N 104.090 104.090 106.380 -2.290
RESID 44 (G): CA 42.540 42.540 44.312 -1.772
RESID 44 (G): H 8.670 8.670 8.263 0.407
RESID 45 (T): N 114.060 114.060 115.930 -1.870
RESID 45 (T): HA 4.080 4.080 4.080 -0.000
RESID 45 (T): CA 64.680 64.680 64.594 0.086
RESID 45 (T): CB 67.880 67.880 68.660 -0.780
RESID 45 (T): H 9.120 9.120 8.501 0.619
RESID 46 (G): N 110.380 110.380 108.504 1.876
RESID 46 (G): CA 43.830 43.830 43.876 -0.046
RESID 46 (G): H 8.930 8.930 8.390 0.540
RESID 47 (N): N 113.440 113.440 117.488 -4.048
RESID 47 (N): HA 4.490 4.490 4.360 0.130
RESID 47 (N): CA 51.760 51.760 54.241 -2.481
RESID 47 (N): CB 38.850 38.850 36.750 2.100
RESID 47 (N): H 7.600 7.600 7.665 -0.065
RESID 48 (W): N 117.300 117.300 121.468 -4.168
RESID 48 (W): HA 3.900 3.900 4.415 -0.515
RESID 48 (W): CA 60.860 60.860 60.400 0.460
RESID 48 (W): CB 28.520 28.520 29.003 -0.482
RESID 48 (W): H 6.920 6.920 8.586 -1.666
RESID 49 (H): N 111.590 111.590 115.360 -3.770
RESID 49 (H): HA 4.880 4.880 4.839 0.041
RESID 49 (H): CA 53.860 53.860 55.521 -1.661
RESID 49 (H): CB 31.040 31.040 29.819 1.221
RESID 49 (H): H 8.620 8.620 8.409 0.210
RESID 50 (V): N 119.010 119.010 120.090 -1.080
RESID 50 (V): HA 3.200 3.200 3.688 -0.488
RESID 50 (V): CA 65.680 65.680 64.633 1.047
RESID 50 (V): CB 31.390 31.390 31.702 -0.312
RESID 50 (V): H 6.880 6.880 7.386 -0.506
RESID 51 (G): N 115.450 115.450 116.666 -1.216
RESID 51 (G): CA 44.940 44.940 45.536 -0.596
RESID 51 (G): H 9.120 9.120 9.119 0.001
RESID 52 (S): N 116.620 116.620 116.389 0.231
RESID 52 (S): HA 4.610 4.610 4.790 -0.180
RESID 52 (S): CA 59.310 59.310 57.628 1.682
RESID 52 (S): CB 64.630 64.630 65.059 -0.429
RESID 52 (S): H 8.430 8.430 8.270 0.160
RESID 53 (C): N 118.690 118.690 117.771 0.919
RESID 53 (C): HA 5.100 5.100 5.128 -0.028
RESID 53 (C): CA 57.670 57.670 56.384 1.286
RESID 53 (C): CB 28.350 28.350 31.385 -3.035
RESID 53 (C): H 8.170 8.170 8.493 -0.323
RESID 54 (A): N 118.580 118.580 124.180 -5.600
RESID 54 (A): HA 4.120 4.120 4.206 -0.086
RESID 54 (A): CA 52.640 52.640 52.923 -0.283
RESID 54 (A): CB 16.630 16.630 19.214 -2.584
RESID 54 (A): H 8.420 8.420 8.552 -0.132
RESID 55 (D): N 121.500 121.500 123.257 -1.757
RESID 55 (D): HA 4.340 4.340 4.371 -0.031
RESID 55 (D): CA 55.050 55.050 54.616 0.434
RESID 55 (D): CB 46.060 46.060 42.617 3.443
RESID 55 (D): H 8.470 8.470 8.474 -0.004
RESID 56 (E): N 127.840 127.840 126.689 1.151
RESID 56 (E): HA 4.040 4.040 3.844 0.196
RESID 56 (E): CA 59.640 59.640 59.308 0.332
RESID 56 (E): CB 29.500 29.500 29.381 0.119
RESID 56 (E): H 9.230 9.230 8.917 0.313
RESID 57 (R): N 120.820 120.820 118.456 2.364
RESID 57 (R): HA 3.810 3.810 3.764 0.046
RESID 57 (R): CA 58.150 58.150 58.110 0.040
RESID 57 (R): CB 27.270 27.270 28.686 -1.416
RESID 57 (R): H 9.220 9.220 8.211 1.009
RESID 58 (A): N 121.590 121.590 122.387 -0.797
RESID 58 (A): HA 4.160 4.160 4.148 0.012
RESID 58 (A): CA 54.780 54.780 54.424 0.356
RESID 58 (A): CB 18.490 18.490 18.054 0.436
RESID 58 (A): H 6.680 6.680 7.557 -0.877
RESID 59 (A): N 118.970 118.970 121.332 -2.362
RESID 59 (A): HA 3.860 3.860 3.935 -0.075
RESID 59 (A): CA 55.020 55.020 55.215 -0.195
RESID 59 (A): CB 18.070 18.070 18.325 -0.255
RESID 59 (A): H 8.540 8.540 8.563 -0.023
RESID 60 (G): N 104.160 104.160 106.735 -2.575
RESID 60 (G): CA 47.270 47.270 46.971 0.299
RESID 60 (G): H 8.210 8.210 7.761 0.449
RESID 61 (V): N 122.820 122.820 123.338 -0.518
RESID 61 (V): HA 3.850 3.850 3.602 0.248
RESID 61 (V): CA 66.250 66.250 66.788 -0.538
RESID 61 (V): CB 31.890 31.890 31.567 0.323
RESID 61 (V): H 7.310 7.310 7.479 -0.169
RESID 62 (L): N 120.310 120.310 119.159 1.151
RESID 62 (L): HA 3.980 3.980 4.239 -0.259
RESID 62 (L): CA 58.950 58.950 58.397 0.553
RESID 62 (L): CB 41.500 41.500 41.223 0.277
RESID 62 (L): H 8.090 8.090 8.384 -0.294
RESID 63 (R): N 119.440 119.440 119.872 -0.432
RESID 63 (R): HA 4.180 4.180 4.274 -0.094
RESID 63 (R): CA 59.450 59.450 58.923 0.527
RESID 63 (R): CB 30.380 30.380 29.623 0.757
RESID 63 (R): H 8.740 8.740 8.473 0.267
RESID 64 (A): N 122.560 122.560 121.941 0.619
RESID 64 (A): HA 4.030 4.030 4.080 -0.050
RESID 64 (A): CA 54.540 54.540 54.071 0.469
RESID 64 (A): CB 18.080 18.080 18.253 -0.173
RESID 64 (A): H 7.910 7.910 7.990 -0.080
RESID 65 (H): N 112.690 112.690 114.969 -2.279
RESID 65 (H): HA 4.640 4.640 4.604 0.036
RESID 65 (H): CA 55.500 55.500 56.125 -0.625
RESID 65 (H): CB 30.320 30.320 30.166 0.154
RESID 65 (H): H 7.410 7.410 7.814 -0.404
RESID 66 (G): N 107.440 107.440 107.488 -0.048
RESID 66 (G): CA 46.360 46.360 45.210 1.150
RESID 66 (G): H 7.850 7.850 7.776 0.074
RESID 67 (Y): N 119.940 119.940 120.539 -0.599
RESID 67 (Y): HA 4.800 4.800 4.757 0.043
RESID 67 (Y): CA 57.100 57.100 56.364 0.736
RESID 67 (Y): CB 39.860 39.860 38.993 0.867
RESID 67 (Y): H 8.380 8.380 8.236 0.144
RESID 68 (P): HA 4.560 4.560 4.518 0.042
RESID 68 (P): CA 62.600 62.600 62.918 -0.318
RESID 68 (P): CB 32.810 32.810 32.536 0.274
RESID 69 (T): N 100.660 100.660 107.682 -7.022
RESID 69 (T): HA 4.300 4.300 4.343 -0.043
RESID 69 (T): CA 61.250 61.250 61.368 -0.118
RESID 69 (T): CB 70.740 70.740 69.757 0.983
RESID 69 (T): H 7.860 7.860 8.051 -0.191
RESID 70 (D): N 122.880 122.880 123.318 -0.438
RESID 70 (D): HA 4.410 4.410 4.474 -0.064
RESID 70 (D): CA 55.870 55.870 55.428 0.442
RESID 70 (D): CB 40.970 40.970 40.854 0.116
RESID 70 (D): H 7.940 7.940 8.046 -0.106
RESID 71 (H): N 121.720 121.720 122.965 -1.245
RESID 71 (H): HA 4.700 4.700 4.715 -0.015
RESID 71 (H): CA 57.390 57.390 56.071 1.319
RESID 71 (H): CB 35.340 35.340 32.684 2.656
RESID 71 (H): H 8.000 8.000 8.219 -0.219
RESID 72 (R): N 125.760 125.760 126.752 -0.992
RESID 72 (R): HA 4.290 4.290 4.969 -0.679
RESID 72 (R): CA 54.430 54.430 54.141 0.289
RESID 72 (R): CB 32.310 32.310 32.157 0.153
RESID 72 (R): H 7.230 7.230 8.045 -0.815
RESID 73 (A): N 127.970 127.970 129.673 -1.703
RESID 73 (A): HA 4.630 4.630 4.650 -0.020
RESID 73 (A): CA 52.180 52.180 52.426 -0.246
RESID 73 (A): CB 18.900 18.900 20.003 -1.103
RESID 73 (A): H 9.090 9.090 8.181 0.909
RESID 74 (A): N 126.090 126.090 125.366 0.724
RESID 74 (A): HA 4.790 4.790 4.863 -0.073
RESID 74 (A): CA 50.970 50.970 50.277 0.693
RESID 74 (A): CB 23.620 23.620 22.259 1.361
RESID 74 (A): H 9.410 9.410 9.614 -0.204
RESID 75 (Q): N 123.260 123.260 119.596 3.664
RESID 75 (Q): HA 4.950 4.950 4.712 0.238
RESID 75 (Q): CA 53.550 53.550 53.621 -0.071
RESID 75 (Q): CB 30.050 30.050 31.392 -1.341
RESID 75 (Q): H 8.800 8.800 8.415 0.385
RESID 76 (V): N 125.510 125.510 123.771 1.739
RESID 76 (V): HA 3.300 3.300 3.312 -0.012
RESID 76 (V): CA 63.580 63.580 63.273 0.307
RESID 76 (V): CB 32.490 32.490 30.776 1.714
RESID 76 (V): H 8.550 8.550 7.969 0.581
RESID 77 (G): N 121.850 121.850 116.287 5.563
RESID 77 (G): CA 43.840 43.840 44.043 -0.203
RESID 77 (G): H 10.930 10.930 8.467 2.463
RESID 78 (T): N 115.210 115.210 115.750 -0.540
RESID 78 (T): HA 3.700 3.700 3.913 -0.213
RESID 78 (T): CA 66.440 66.440 67.472 -1.032
RESID 78 (T): CB 68.770 68.770 68.859 -0.089
RESID 78 (T): H 8.540 8.540 8.434 0.106
RESID 79 (E): N 119.360 119.360 118.849 0.511
RESID 79 (E): HA 3.960 3.960 3.991 -0.031
RESID 79 (E): CA 59.030 59.030 58.670 0.360
RESID 79 (E): CB 29.060 29.060 28.837 0.223
RESID 79 (E): H 9.110 9.110 8.849 0.261
RESID 80 (H): N 118.380 118.380 116.803 1.577
RESID 80 (H): HA 3.940 3.940 4.255 -0.315
RESID 80 (H): CA 60.420 60.420 58.981 1.439
RESID 80 (H): CB 30.930 30.930 30.279 0.651
RESID 80 (H): H 7.040 7.040 7.541 -0.501
RESID 81 (L): N 114.010 114.010 119.987 -5.977
RESID 81 (L): HA 3.900 3.900 4.105 -0.205
RESID 81 (L): CA 56.680 56.680 56.841 -0.161
RESID 81 (L): CB 40.730 40.730 41.431 -0.701
RESID 81 (L): H 7.850 7.850 8.229 -0.379
RESID 82 (A): N 119.050 119.050 117.911 1.139
RESID 82 (A): HA 4.390 4.390 4.222 0.168
RESID 82 (A): CA 51.200 51.200 51.263 -0.063
RESID 82 (A): CB 19.180 19.180 18.925 0.255
RESID 82 (A): H 6.950 6.950 7.475 -0.525
RESID 83 (A): N 122.500 122.500 120.893 1.607
RESID 83 (A): HA 3.760 3.760 4.242 -0.482
RESID 83 (A): CA 53.350 53.350 51.805 1.545
RESID 83 (A): CB 17.320 17.320 19.494 -2.174
RESID 83 (A): H 7.280 7.280 7.269 0.011
RESID 84 (D): N 118.740 118.740 120.314 -1.574
RESID 84 (D): HA 4.410 4.410 4.809 -0.399
RESID 84 (D): CA 57.640 57.640 56.034 1.606
RESID 84 (D): CB 42.900 42.900 42.357 0.543
RESID 84 (D): H 8.440 8.440 8.429 0.011
RESID 85 (L): N 115.180 115.180 119.040 -3.860
RESID 85 (L): HA 4.180 4.180 4.847 -0.667
RESID 85 (L): CA 55.040 55.040 54.002 1.038
RESID 85 (L): CB 45.170 45.170 44.638 0.532
RESID 85 (L): H 7.280 7.280 8.183 -0.903
RESID 86 (L): N 128.140 128.140 127.589 0.551
RESID 86 (L): HA 4.690 4.690 4.904 -0.214
RESID 86 (L): CA 55.380 55.380 53.310 2.070
RESID 86 (L): CB 42.170 42.170 41.838 0.332
RESID 86 (L): H 8.780 8.780 8.942 -0.162
RESID 87 (V): N 122.630 122.630 127.012 -4.382
RESID 87 (V): HA 4.630 4.630 4.529 0.101
RESID 87 (V): CA 59.910 59.910 62.670 -2.760
RESID 87 (V): CB 30.840 30.840 30.452 0.388
RESID 87 (V): H 9.010 9.010 7.933 1.077
RESID 88 (A): N 129.820 129.820 131.756 -1.936
RESID 88 (A): HA 4.520 4.520 4.910 -0.390
RESID 88 (A): CA 50.780 50.780 51.476 -0.696
RESID 88 (A): CB 20.780 20.780 21.308 -0.528
RESID 88 (A): H 8.590 8.590 9.194 -0.604
RESID 89 (L): N 129.280 129.280 119.963 9.317
RESID 89 (L): HA 4.310 4.310 4.588 -0.278
RESID 89 (L): CA 55.450 55.450 54.615 0.835
RESID 89 (L): CB 38.020 38.020 42.053 -4.034
RESID 89 (L): H 8.570 8.570 8.566 0.004
RESID 90 (D): N 126.910 126.910 116.359 10.551
RESID 90 (D): HA 4.800 4.800 4.814 -0.014
RESID 90 (D): CA 52.950 52.950 53.421 -0.471
RESID 90 (D): CB 43.810 43.810 44.077 -0.267
RESID 90 (D): H 11.450 11.450 7.535 3.915
RESID 91 (R): N 116.950 116.950 120.993 -4.043
RESID 91 (R): HA 4.020 4.020 3.965 0.055
RESID 91 (R): CA 58.830 58.830 59.508 -0.678
RESID 91 (R): CB 30.280 30.280 29.934 0.346
RESID 91 (R): H 8.650 8.650 8.129 0.521
RESID 92 (N): N 120.740 120.740 118.654 2.086
RESID 92 (N): HA 4.380 4.380 4.532 -0.152
RESID 92 (N): CA 56.130 56.130 55.984 0.146
RESID 92 (N): CB 37.620 37.620 37.392 0.228
RESID 92 (N): H 8.610 8.610 8.186 0.424
RESID 93 (H): N 121.170 121.170 119.545 1.625
RESID 93 (H): HA 4.190 4.190 4.313 -0.123
RESID 93 (H): CA 59.510 59.510 58.944 0.566
RESID 93 (H): CB 31.380 31.380 29.484 1.896
RESID 93 (H): H 7.430 7.430 7.706 -0.276
RESID 94 (A): N 118.270 118.270 121.586 -3.316
RESID 94 (A): HA 3.740 3.740 3.969 -0.229
RESID 94 (A): CA 55.500 55.500 55.446 0.054
RESID 94 (A): CB 17.970 17.970 18.380 -0.410
RESID 94 (A): H 7.190 7.190 8.334 -1.144
RESID 95 (R): N 117.190 117.190 119.085 -1.895
RESID 95 (R): HA 3.910 3.910 4.034 -0.124
RESID 95 (R): CA 59.500 59.500 59.306 0.194
RESID 95 (R): CB 30.230 30.230 29.902 0.328
RESID 95 (R): H 7.600 7.600 7.746 -0.146
RESID 96 (L): N 120.700 120.700 119.742 0.958
RESID 96 (L): HA 4.080 4.080 3.996 0.084
RESID 96 (L): CA 57.900 57.900 57.637 0.263
RESID 96 (L): CB 41.340 41.340 41.681 -0.341
RESID 96 (L): H 7.990 7.990 7.805 0.185
RESID 97 (L): N 118.390 118.390 118.467 -0.077
RESID 97 (L): HA 3.910 3.910 3.847 0.063
RESID 97 (L): CA 58.100 58.100 58.076 0.024
RESID 97 (L): CB 41.890 41.890 41.155 0.735
RESID 97 (L): H 8.210 8.210 8.186 0.024
RESID 98 (R): N 117.470 117.470 118.250 -0.780
RESID 98 (R): HA 4.480 4.480 4.071 0.409
RESID 98 (R): CA 58.360 58.360 59.012 -0.652
RESID 98 (R): CB 28.740 28.740 29.561 -0.821
RESID 98 (R): H 7.740 7.740 7.801 -0.061
RESID 99 (Q): N 121.400 121.400 118.370 3.030
RESID 99 (Q): HA 4.070 4.070 4.166 -0.096
RESID 99 (Q): CA 58.680 58.680 58.181 0.499
RESID 99 (Q): CB 28.320 28.320 28.417 -0.097
RESID 99 (Q): H 8.030 8.030 8.127 -0.097
RESID 100 (L): N 118.940 118.940 117.363 1.577
RESID 100 (L): HA 4.260 4.260 4.227 0.033
RESID 100 (L): CA 55.460 55.460 55.338 0.122
RESID 100 (L): CB 42.240 42.240 42.390 -0.150
RESID 100 (L): H 7.780 7.780 7.963 -0.183
RESID 101 (G): N 105.740 105.740 103.833 1.907
RESID 101 (G): CA 45.030 45.030 44.434 0.597
RESID 101 (G): H 7.700 7.700 7.563 0.137
RESID 102 (V): N 122.330 122.330 121.310 1.020
RESID 102 (V): HA 3.630 3.630 4.089 -0.459
RESID 102 (V): CA 63.600 63.600 61.864 1.736
RESID 102 (V): CB 31.490 31.490 33.657 -2.167
RESID 102 (V): H 7.520 7.520 7.933 -0.413
RESID 103 (E): N 128.990 128.990 114.585 14.405
RESID 103 (E): HA 4.170 4.170 4.441 -0.271
RESID 103 (E): CA 56.920 56.920 54.802 2.118
RESID 103 (E): CB 28.950 28.950 32.742 -3.792
RESID 103 (E): H 9.210 9.210 8.013 1.197
RESID 104 (A): N 124.410 124.410 123.108 1.302
RESID 104 (A): HA 3.760 3.760 4.155 -0.395
RESID 104 (A): CA 55.640 55.640 55.148 0.492
RESID 104 (A): CB 18.140 18.140 18.707 -0.567
RESID 104 (A): H 8.500 8.500 8.685 -0.185
RESID 105 (A): N 115.110 115.110 120.394 -5.284
RESID 105 (A): HA 4.130 4.130 4.197 -0.067
RESID 105 (A): CA 54.040 54.040 54.732 -0.692
RESID 105 (A): CB 19.060 19.060 18.566 0.494
RESID 105 (A): H 8.270 8.270 8.388 -0.118
RESID 106 (R): N 115.080 115.080 114.605 0.475
RESID 106 (R): HA 4.460 4.460 4.945 -0.485
RESID 106 (R): CA 56.510 56.510 56.682 -0.173
RESID 106 (R): CB 32.370 32.370 31.695 0.675
RESID 106 (R): H 7.740 7.740 7.785 -0.045
RESID 107 (V): N 118.170 118.170 122.007 -3.837
RESID 107 (V): HA 5.070 5.070 4.117 0.953
RESID 107 (V): CA 60.640 60.640 62.289 -1.649
RESID 107 (V): CB 33.600 33.600 31.796 1.804
RESID 107 (V): H 7.290 7.290 8.257 -0.967
RESID 108 (R): N 124.250 124.250 128.720 -4.470
RESID 108 (R): HA 4.620 4.620 4.612 0.008
RESID 108 (R): CA 51.890 51.890 52.769 -0.879
RESID 108 (R): CB 34.980 34.980 34.164 0.816
RESID 108 (R): H 8.420 8.420 8.896 -0.476
RESID 109 (M): N 119.570 119.570 121.644 -2.074
RESID 109 (M): HA 4.960 4.960 4.927 0.033
RESID 109 (M): CA 53.820 53.820 54.193 -0.373
RESID 109 (M): CB 30.680 30.680 32.304 -1.624
RESID 109 (M): H 8.890 8.890 8.591 0.299
RESID 110 (L): N 128.660 128.660 126.855 1.805
RESID 110 (L): HA 3.960 3.960 4.288 -0.328
RESID 110 (L): CA 59.600 59.600 59.136 0.463
RESID 110 (L): CB 41.080 41.080 41.894 -0.813
RESID 110 (L): H 9.200 9.200 9.019 0.181
RESID 111 (R): N 111.910 111.910 116.247 -4.337
RESID 111 (R): HA 3.950 3.950 4.070 -0.120
RESID 111 (R): CA 59.920 59.920 58.631 1.289
RESID 111 (R): CB 28.500 28.500 29.574 -1.074
RESID 111 (R): H 8.930 8.930 8.610 0.320
RESID 112 (S): N 114.800 114.800 115.240 -0.440
RESID 112 (S): HA 4.290 4.290 4.262 0.028
RESID 112 (S): CA 60.880 60.880 59.748 1.132
RESID 112 (S): CB 63.190 63.190 62.477 0.713
RESID 112 (S): H 7.680 7.680 7.633 0.047
RESID 113 (F): N 119.260 119.260 118.175 1.085
RESID 113 (F): HA 4.350 4.350 4.446 -0.096
RESID 113 (F): CA 59.930 59.930 59.306 0.624
RESID 113 (F): CB 39.720 39.720 39.635 0.085
RESID 113 (F): H 7.600 7.600 7.535 0.065
RESID 114 (D): N 121.170 121.170 121.574 -0.404
RESID 114 (D): HA 5.020 5.020 4.918 0.102
RESID 114 (D): CA 51.100 51.100 52.688 -1.588
RESID 114 (D): CB 42.510 42.510 41.511 0.999
RESID 114 (D): H 7.430 7.430 7.602 -0.172
RESID 115 (P): HA 4.490 4.490 4.381 0.109
RESID 115 (P): CA 64.350 64.350 64.179 0.171
RESID 115 (P): CB 32.270 32.270 32.083 0.187
RESID 116 (R): N 117.910 117.910 117.448 0.462
RESID 116 (R): HA 4.270 4.270 4.360 -0.090
RESID 116 (R): CA 56.450 56.450 56.600 -0.150
RESID 116 (R): CB 29.960 29.960 30.535 -0.575
RESID 116 (R): H 8.580 8.580 8.002 0.578
RESID 117 (S): N 116.130 116.130 116.481 -0.351
RESID 117 (S): HA 3.980 3.980 4.413 -0.433
RESID 117 (S): CA 59.790 59.790 58.901 0.889
RESID 117 (S): CB 63.760 63.760 62.009 1.751
RESID 117 (S): H 7.950 7.950 7.517 0.433
RESID 118 (G): N 110.080 110.080 113.500 -3.420
RESID 118 (G): CA 45.370 45.370 46.273 -0.903
RESID 118 (G): H 8.150 8.150 7.945 0.205
RESID 119 (T): HA 4.020 4.020 4.384 -0.364
RESID 119 (T): CA 63.290 63.290 61.346 1.944
RESID 119 (T): CB 69.140 69.140 69.804 -0.664
RESID 120 (H): HA 4.570 4.570 4.465 0.105
RESID 120 (H): CA 56.010 56.010 55.814 0.196
RESID 120 (H): CB 30.990 30.990 30.392 0.598
RESID 121 (A): N 125.880 125.880 128.825 -2.945
RESID 121 (A): HA 4.340 4.340 4.418 -0.078
RESID 121 (A): CA 51.510 51.510 51.392 0.118
RESID 121 (A): CB 18.600 18.600 18.887 -0.287
RESID 121 (A): H 7.980 7.980 8.623 -0.643
RESID 122 (L): N 119.810 119.810 121.568 -1.758
RESID 122 (L): HA 4.280 4.280 4.478 -0.198
RESID 122 (L): CA 54.490 54.490 54.034 0.456
RESID 122 (L): CB 43.700 43.700 41.455 2.245
RESID 122 (L): H 7.810 7.810 8.305 -0.495
RESID 123 (D): N 119.050 119.050 113.820 5.230
RESID 123 (D): HA 4.570 4.570 4.585 -0.015
RESID 123 (D): CA 55.320 55.320 53.373 1.947
RESID 123 (D): CB 42.670 42.670 43.377 -0.707
RESID 123 (D): H 8.270 8.270 7.559 0.711
RESID 124 (V): N 121.970 121.970 119.934 2.036
RESID 124 (V): HA 4.260 4.260 4.409 -0.149
RESID 124 (V): CA 62.310 62.310 60.342 1.968
RESID 124 (V): CB 30.780 30.780 35.271 -4.491
RESID 124 (V): H 7.930 7.930 8.163 -0.233
RESID 125 (E): N 129.490 129.490 122.179 7.311
RESID 125 (E): HA 4.080 4.080 4.350 -0.270
RESID 125 (E): CA 57.010 57.010 55.613 1.397
RESID 125 (E): CB 29.800 29.800 30.457 -0.658
RESID 125 (E): H 9.100 9.100 8.354 0.746
RESID 126 (D): N 122.300 122.300 117.538 4.762
RESID 126 (D): HA 4.110 4.110 4.571 -0.461
RESID 126 (D): CA 51.720 51.720 51.909 -0.189
RESID 126 (D): CB 42.520 42.520 42.200 0.320
RESID 126 (D): H 8.630 8.630 8.112 0.518
RESID 127 (P): HA 4.550 4.550 3.628 0.922
RESID 127 (P): CA 62.600 62.600 62.639 -0.039
RESID 127 (P): CB 30.980 30.980 31.072 -0.092
RESID 128 (Y): N 122.380 122.380 123.270 -0.890
RESID 128 (Y): HA 3.800 3.800 4.335 -0.535
RESID 128 (Y): CA 63.120 63.120 58.687 4.433
RESID 128 (Y): CB 39.390 39.390 37.913 1.477
RESID 128 (Y): H 8.670 8.670 7.712 0.958
RESID 129 (Y): N 116.300 116.300 116.197 0.103
RESID 129 (Y): HA 4.490 4.490 4.383 0.107
RESID 129 (Y): CA 58.480 58.480 56.687 1.793
RESID 129 (Y): CB 36.660 36.660 37.902 -1.242
RESID 129 (Y): H 8.680 8.680 7.099 1.581
RESID 130 (G): N 110.870 110.870 109.467 1.403
RESID 130 (G): CA 44.080 44.080 45.075 -0.995
RESID 130 (G): H 8.060 8.060 8.450 -0.390
RESID 131 (D): N 121.590 121.590 118.474 3.116
RESID 131 (D): HA 5.070 5.070 4.641 0.429
RESID 131 (D): CA 52.000 52.000 51.722 0.278
RESID 131 (D): CB 43.600 43.600 42.509 1.091
RESID 131 (D): H 9.290 9.290 7.708 1.582
RESID 132 (H): HA 4.110 4.110 4.205 -0.095
RESID 132 (H): CA 61.570 61.570 59.492 2.078
RESID 132 (H): CB 30.480 30.480 30.403 0.077
RESID 133 (S): N 115.370 115.370 113.911 1.459
RESID 133 (S): HA 4.180 4.180 4.090 0.090
RESID 133 (S): CA 62.070 62.070 61.644 0.426
RESID 133 (S): CB 62.160 62.160 62.851 -0.691
RESID 133 (S): H 8.420 8.420 8.879 -0.459
RESID 134 (D): N 123.360 123.360 121.642 1.718
RESID 134 (D): HA 4.530 4.530 4.429 0.101
RESID 134 (D): CA 58.040 58.040 56.974 1.066
RESID 134 (D): CB 40.810 40.810 40.113 0.697
RESID 134 (D): H 7.980 7.980 8.138 -0.158
RESID 135 (F): N 118.940 118.940 118.983 -0.043
RESID 135 (F): HA 3.800 3.800 4.220 -0.420
RESID 135 (F): CA 62.820 62.820 59.933 2.887
RESID 135 (F): CB 39.350 39.350 38.199 1.151
RESID 135 (F): H 7.850 7.850 7.581 0.269
RESID 136 (E): N 121.410 121.410 117.866 3.544
RESID 136 (E): HA 4.180 4.180 4.237 -0.057
RESID 136 (E): CA 59.500 59.500 58.783 0.717
RESID 136 (E): CB 28.990 28.990 29.252 -0.262
RESID 136 (E): H 8.150 8.150 8.169 -0.019
RESID 137 (E): N 121.530 121.530 121.960 -0.430
RESID 137 (E): HA 4.290 4.290 4.088 0.202
RESID 137 (E): CA 59.400 59.400 59.386 0.014
RESID 137 (E): CB 28.890 28.890 29.079 -0.189
RESID 137 (E): H 7.870 7.870 8.351 -0.481
RESID 138 (V): N 119.930 119.930 119.724 0.206
RESID 138 (V): HA 3.480 3.480 3.553 -0.073
RESID 138 (V): CA 67.080 67.080 66.584 0.496
RESID 138 (V): CB 31.350 31.350 31.676 -0.326
RESID 138 (V): H 7.770 7.770 7.536 0.234
RESID 139 (F): N 119.130 119.130 120.628 -1.498
RESID 139 (F): HA 3.560 3.560 4.095 -0.535
RESID 139 (F): CA 62.680 62.680 61.268 1.412
RESID 139 (F): CB 39.170 39.170 38.959 0.211
RESID 139 (F): H 8.050 8.050 7.782 0.268
RESID 140 (A): N 121.040 121.040 122.457 -1.417
RESID 140 (A): HA 3.990 3.990 4.199 -0.209
RESID 140 (A): CA 55.120 55.120 54.835 0.285
RESID 140 (A): CB 18.300 18.300 18.378 -0.078
RESID 140 (A): H 8.010 8.010 8.377 -0.367
RESID 141 (V): N 118.550 118.550 118.466 0.084
RESID 141 (V): HA 3.810 3.810 3.464 0.346
RESID 141 (V): CA 65.600 65.600 66.754 -1.155
RESID 141 (V): CB 31.450 31.450 31.671 -0.221
RESID 141 (V): H 8.300 8.300 8.118 0.182
RESID 142 (I): N 121.410 121.410 119.260 2.150
RESID 142 (I): HA 3.390 3.390 3.460 -0.070
RESID 142 (I): CA 66.050 66.050 65.251 0.799
RESID 142 (I): CB 37.310 37.310 37.789 -0.479
RESID 142 (I): H 8.150 8.150 7.761 0.389
RESID 143 (E): N 119.630 119.630 119.565 0.065
RESID 143 (E): HA 3.540 3.540 3.740 -0.200
RESID 143 (E): CA 59.760 59.760 59.160 0.600
RESID 143 (E): CB 29.730 29.730 28.912 0.818
RESID 143 (E): H 8.640 8.640 8.151 0.489
RESID 144 (S): N 110.920 110.920 113.740 -2.820
RESID 144 (S): HA 4.230 4.230 4.230 0.000
RESID 144 (S): CA 60.810 60.810 60.600 0.210
RESID 144 (S): CB 63.610 63.610 63.499 0.111
RESID 144 (S): H 7.640 7.640 8.082 -0.442
RESID 145 (A): N 123.110 123.110 124.414 -1.304
RESID 145 (A): HA 4.120 4.120 4.345 -0.225
RESID 145 (A): CA 53.400 53.400 54.125 -0.725
RESID 145 (A): CB 20.880 20.880 18.382 2.498
RESID 145 (A): H 7.500 7.500 7.607 -0.107
RESID 146 (L): N 114.220 114.220 119.666 -5.446
RESID 146 (L): HA 3.940 3.940 3.849 0.091
RESID 146 (L): CA 59.050 59.050 59.508 -0.458
RESID 146 (L): CB 39.460 39.460 39.404 0.056
RESID 146 (L): H 7.410 7.410 8.199 -0.789
RESID 147 (P): HA 4.450 4.450 4.374 0.076
RESID 147 (P): CA 67.840 67.840 64.663 3.177
RESID 147 (P): CB 31.220 31.220 31.010 0.210
RESID 148 (G): N 102.590 102.590 106.813 -4.223
RESID 148 (G): CA 47.260 47.260 45.685 1.575
RESID 148 (G): H 7.960 7.960 7.942 0.018
RESID 149 (L): N 128.060 128.060 123.492 4.568
RESID 149 (L): HA 3.630 3.630 3.284 0.346
RESID 149 (L): CA 57.350 57.350 57.255 0.095
RESID 149 (L): CB 41.200 41.200 41.335 -0.135
RESID 149 (L): H 7.620 7.620 8.482 -0.862
RESID 150 (H): N 120.730 120.730 118.339 2.391
RESID 150 (H): HA 4.170 4.170 4.094 0.076
RESID 150 (H): CA 62.380 62.380 61.532 0.848
RESID 150 (H): CB 30.510 30.510 29.792 0.718
RESID 150 (H): H 8.430 8.430 8.511 -0.081
RESID 151 (D): N 118.170 118.170 119.924 -1.754
RESID 151 (D): HA 4.420 4.420 4.399 0.021
RESID 151 (D): CA 57.810 57.810 57.898 -0.088
RESID 151 (D): CB 40.030 40.030 40.679 -0.649
RESID 151 (D): H 7.820 7.820 8.032 -0.212
RESID 152 (W): N 122.780 122.780 122.112 0.668
RESID 152 (W): HA 4.110 4.110 4.708 -0.598
RESID 152 (W): CA 62.610 62.610 61.021 1.589
RESID 152 (W): CB 29.790 29.790 30.277 -0.487
RESID 152 (W): H 7.900 7.900 7.898 0.002
RESID 153 (V): N 119.460 119.460 116.649 2.811
RESID 153 (V): HA 3.350 3.350 3.813 -0.463
RESID 153 (V): CA 66.980 66.980 66.349 0.631
RESID 153 (V): CB 31.900 31.900 31.551 0.349
RESID 153 (V): H 8.560 8.560 8.630 -0.070
RESID 154 (D): N 120.500 120.500 121.397 -0.897
RESID 154 (D): HA 4.200 4.200 4.321 -0.121
RESID 154 (D): CA 57.570 57.570 58.348 -0.778
RESID 154 (D): CB 39.860 39.860 40.850 -0.990
RESID 154 (D): H 8.530 8.530 8.695 -0.165
RESID 155 (E): N 120.090 120.090 119.622 0.468
RESID 155 (E): HA 3.930 3.930 3.947 -0.017
RESID 155 (E): CA 59.160 59.160 59.245 -0.085
RESID 155 (E): CB 29.290 29.290 29.337 -0.047
RESID 155 (E): H 7.870 7.870 8.343 -0.473
RESID 156 (R): N 119.230 119.230 119.124 0.106
RESID 156 (R): HA 3.810 3.810 4.004 -0.194
RESID 156 (R): CA 56.990 56.990 57.233 -0.243
RESID 156 (R): CB 29.110 29.110 29.350 -0.240
RESID 156 (R): H 7.660 7.660 8.061 -0.401
RESID 157 (L): N 118.790 118.790 116.445 2.345
RESID 157 (L): HA 4.100 4.100 4.235 -0.135
RESID 157 (L): CA 56.680 56.680 57.328 -0.648
RESID 157 (L): CB 41.690 41.690 40.963 0.727
RESID 157 (L): H 8.470 8.470 8.235 0.235
RESID 158 (A): N 120.760 120.760 121.067 -0.307
RESID 158 (A): HA 4.190 4.190 4.235 -0.045
RESID 158 (A): CA 53.280 53.280 54.423 -1.143
RESID 158 (A): CB 18.390 18.390 19.310 -0.920
RESID 158 (A): H 7.490 7.490 7.616 -0.126
RESID 159 (R): N 117.810 117.810 115.685 2.125
RESID 159 (R): HA 4.210 4.210 4.167 0.043
RESID 159 (R): CA 56.780 56.780 56.848 -0.068
RESID 159 (R): CB 30.530 30.530 29.922 0.608
RESID 159 (R): H 7.650 7.650 7.951 -0.301
RESID 160 (N): N 118.560 118.560 120.275 -1.715
RESID 160 (N): HA 4.740 4.740 4.700 0.040
RESID 160 (N): CA 53.250 53.250 52.036 1.214
RESID 160 (N): CB 39.170 39.170 37.908 1.262
RESID 160 (N): H 8.100 8.100 7.839 0.261
RESID 161 (G): N 108.900 108.900 107.182 1.718
RESID 161 (G): CA 44.730 44.730 42.649 2.081
RESID 161 (G): H 7.980 7.980 7.139 0.841
RESID 162 (P): HA 4.460 4.460 4.674 -0.214
RESID 162 (P): CA 63.450 63.450 62.149 1.301
RESID 162 (P): CB 32.200 32.200 32.147 0.053
N HA C CA CB H
RESID 2 (S): 1.834 0.040 ----- -0.896 -0.463 0.130
RESID 3 (D): 5.700 -0.123 ----- 0.994 -0.395 0.528
RESID 4 (P): ----- -0.176 ----- 0.439 -1.016 -----
RESID 5 (L): 2.753 -0.114 ----- 0.493 0.793 -0.297
RESID 6 (H): 7.944 1.142 ----- -1.962 0.940 1.494
RESID 7 (V): 1.209 -0.338 ----- -0.284 2.533 -0.191
RESID 8 (T): -1.338 0.640 ----- -0.810 0.641 -0.848
RESID 9 (F): -2.735 0.203 ----- 0.749 3.314 0.230
RESID 10 (V): -2.201 0.360 ----- -1.179 3.049 -0.558
RESID 11 (C): -2.799 -1.323 ----- 1.573 -1.095 -0.651
RESID 12 (T): ----- 0.920 ----- 1.504 2.185 -----
RESID 13 (G): ----- ----- ----- 0.022 ----- -----
RESID 14 (N): 3.409 -0.438 ----- 0.501 2.688 0.635
RESID 15 (I): -8.462 0.064 ----- 0.971 4.166 -0.874
RESID 16 (C): -0.800 0.210 ----- 1.873 0.117 -0.035
RESID 18 (S): 7.823 -0.339 ----- -0.792 3.691 2.797
RESID 19 (P): ----- -0.113 ----- 0.005 -2.143 -----
RESID 20 (M): -5.542 -0.166 ----- 0.480 0.844 -1.200
RESID 21 (A): -2.148 -0.350 ----- 0.390 -1.108 -0.895
RESID 22 (E): -3.092 -0.439 ----- -0.125 -0.048 -0.044
RESID 23 (K): -1.673 -0.198 ----- -0.107 -1.604 0.462
RESID 24 (M): -4.960 0.403 ----- -1.060 2.969 -0.168
RESID 25 (F): 2.699 -0.220 ----- 0.103 1.945 0.838
RESID 26 (A): -4.608 0.162 ----- 0.947 0.525 1.572
RESID 27 (Q): -0.929 -0.013 ----- 0.698 0.577 -0.145
RESID 28 (Q): -2.368 0.086 ----- 0.241 -0.852 0.631
RESID 29 (L): -0.111 -0.118 ----- 0.115 0.361 0.118
RESID 30 (R): 2.594 -0.091 ----- 0.610 0.191 -0.341
RESID 31 (H): 1.370 0.100 ----- -0.502 0.510 -0.062
RESID 32 (R): -1.445 0.100 ----- -0.092 -0.301 -0.291
RESID 33 (G): -1.469 ----- ----- 1.218 ----- -0.443
RESID 34 (L): 1.670 -0.098 ----- 0.239 1.213 -0.693
RESID 35 (G): -0.396 ----- ----- -0.607 ----- 0.916
RESID 36 (D): -2.758 0.080 ----- -0.451 -0.084 0.135
RESID 37 (A): 1.787 0.109 ----- -0.379 0.835 -0.334
RESID 38 (V): -0.849 0.321 ----- -0.934 -0.101 -0.894
RESID 39 (R): 1.173 -0.006 ----- 1.268 1.408 1.300
RESID 40 (V): 2.900 0.772 ----- -0.549 -1.010 0.112
RESID 41 (T): -1.346 0.012 ----- 0.763 2.280 -0.112
RESID 42 (S): -3.259 0.866 ----- 0.162 -0.405 -0.546
RESID 43 (A): -0.530 -0.933 ----- -0.664 -0.982 -0.342
RESID 44 (G): -2.290 ----- ----- -1.772 ----- 0.407
RESID 45 (T): -1.870 -0.000 ----- 0.086 -0.780 0.619
RESID 46 (G): 1.876 ----- ----- -0.046 ----- 0.540
RESID 47 (N): -4.048 0.130 ----- -2.481 2.100 -0.065
RESID 48 (W): -4.168 -0.515 ----- 0.460 -0.482 -1.666
RESID 49 (H): -3.770 0.041 ----- -1.661 1.221 0.210
RESID 50 (V): -1.080 -0.488 ----- 1.047 -0.312 -0.506
RESID 51 (G): -1.216 ----- ----- -0.596 ----- 0.001
RESID 52 (S): 0.231 -0.180 ----- 1.682 -0.429 0.160
RESID 53 (C): 0.919 -0.028 ----- 1.286 -3.035 -0.323
RESID 54 (A): -5.600 -0.086 ----- -0.283 -2.584 -0.132
RESID 55 (D): -1.757 -0.031 ----- 0.434 3.443 -0.004
RESID 56 (E): 1.151 0.196 ----- 0.332 0.119 0.313
RESID 57 (R): 2.364 0.046 ----- 0.040 -1.416 1.009
RESID 58 (A): -0.797 0.012 ----- 0.356 0.436 -0.877
RESID 59 (A): -2.362 -0.075 ----- -0.195 -0.255 -0.023
RESID 60 (G): -2.575 ----- ----- 0.299 ----- 0.449
RESID 61 (V): -0.518 0.248 ----- -0.538 0.323 -0.169
RESID 62 (L): 1.151 -0.259 ----- 0.553 0.277 -0.294
RESID 63 (R): -0.432 -0.094 ----- 0.527 0.757 0.267
RESID 64 (A): 0.619 -0.050 ----- 0.469 -0.173 -0.080
RESID 65 (H): -2.279 0.036 ----- -0.625 0.154 -0.404
RESID 66 (G): -0.048 ----- ----- 1.150 ----- 0.074
RESID 67 (Y): -0.599 0.043 ----- 0.736 0.867 0.144
RESID 68 (P): ----- 0.042 ----- -0.318 0.274 -----
RESID 69 (T): -7.022 -0.043 ----- -0.118 0.983 -0.191
RESID 70 (D): -0.438 -0.064 ----- 0.442 0.116 -0.106
RESID 71 (H): -1.245 -0.015 ----- 1.319 2.656 -0.219
RESID 72 (R): -0.992 -0.679 ----- 0.289 0.153 -0.815
RESID 73 (A): -1.703 -0.020 ----- -0.246 -1.103 0.909
RESID 74 (A): 0.724 -0.073 ----- 0.693 1.361 -0.204
RESID 75 (Q): 3.664 0.238 ----- -0.071 -1.341 0.385
RESID 76 (V): 1.739 -0.012 ----- 0.307 1.714 0.581
RESID 77 (G): 5.563 ----- ----- -0.203 ----- 2.463
RESID 78 (T): -0.540 -0.213 ----- -1.032 -0.089 0.106
RESID 79 (E): 0.511 -0.031 ----- 0.360 0.223 0.261
RESID 80 (H): 1.577 -0.315 ----- 1.439 0.651 -0.501
RESID 81 (L): -5.977 -0.205 ----- -0.161 -0.701 -0.379
RESID 82 (A): 1.139 0.168 ----- -0.063 0.255 -0.525
RESID 83 (A): 1.607 -0.482 ----- 1.545 -2.174 0.011
RESID 84 (D): -1.574 -0.399 ----- 1.606 0.543 0.011
RESID 85 (L): -3.860 -0.667 ----- 1.038 0.532 -0.903
RESID 86 (L): 0.551 -0.214 ----- 2.070 0.332 -0.162
RESID 87 (V): -4.382 0.101 ----- -2.760 0.388 1.077
RESID 88 (A): -1.936 -0.390 ----- -0.696 -0.528 -0.604
RESID 89 (L): 9.317 -0.278 ----- 0.835 -4.034 0.004
RESID 90 (D): 10.551 -0.014 ----- -0.471 -0.267 3.915
RESID 91 (R): -4.043 0.055 ----- -0.678 0.346 0.521
RESID 92 (N): 2.086 -0.152 ----- 0.146 0.228 0.424
RESID 93 (H): 1.625 -0.123 ----- 0.566 1.896 -0.276
RESID 94 (A): -3.316 -0.229 ----- 0.054 -0.410 -1.144
RESID 95 (R): -1.895 -0.124 ----- 0.194 0.328 -0.146
RESID 96 (L): 0.958 0.084 ----- 0.263 -0.341 0.185
RESID 97 (L): -0.077 0.063 ----- 0.024 0.735 0.024
RESID 98 (R): -0.780 0.409 ----- -0.652 -0.821 -0.061
RESID 99 (Q): 3.030 -0.096 ----- 0.499 -0.097 -0.097
RESID 100 (L): 1.577 0.033 ----- 0.122 -0.150 -0.183
RESID 101 (G): 1.907 ----- ----- 0.597 ----- 0.137
RESID 102 (V): 1.020 -0.459 ----- 1.736 -2.167 -0.413
RESID 103 (E): 14.405 -0.271 ----- 2.118 -3.792 1.197
RESID 104 (A): 1.302 -0.395 ----- 0.492 -0.567 -0.185
RESID 105 (A): -5.284 -0.067 ----- -0.692 0.494 -0.118
RESID 106 (R): 0.475 -0.485 ----- -0.173 0.675 -0.045
RESID 107 (V): -3.837 0.953 ----- -1.649 1.804 -0.967
RESID 108 (R): -4.470 0.008 ----- -0.879 0.816 -0.476
RESID 109 (M): -2.074 0.033 ----- -0.373 -1.624 0.299
RESID 110 (L): 1.805 -0.328 ----- 0.463 -0.813 0.181
RESID 111 (R): -4.337 -0.120 ----- 1.289 -1.074 0.320
RESID 112 (S): -0.440 0.028 ----- 1.132 0.713 0.047
RESID 113 (F): 1.085 -0.096 ----- 0.624 0.085 0.065
RESID 114 (D): -0.404 0.102 ----- -1.588 0.999 -0.172
RESID 115 (P): ----- 0.109 ----- 0.171 0.187 -----
RESID 116 (R): 0.462 -0.090 ----- -0.150 -0.575 0.578
RESID 117 (S): -0.351 -0.433 ----- 0.889 1.751 0.433
RESID 118 (G): -3.420 ----- ----- -0.903 ----- 0.205
RESID 119 (T): ----- -0.364 ----- 1.944 -0.664 -----
RESID 120 (H): ----- 0.105 ----- 0.196 0.598 -----
RESID 121 (A): -2.945 -0.078 ----- 0.118 -0.287 -0.643
RESID 122 (L): -1.758 -0.198 ----- 0.456 2.245 -0.495
RESID 123 (D): 5.230 -0.015 ----- 1.947 -0.707 0.711
RESID 124 (V): 2.036 -0.149 ----- 1.968 -4.491 -0.233
RESID 125 (E): 7.311 -0.270 ----- 1.397 -0.658 0.746
RESID 126 (D): 4.762 -0.461 ----- -0.189 0.320 0.518
RESID 127 (P): ----- 0.922 ----- -0.039 -0.092 -----
RESID 128 (Y): -0.890 -0.535 ----- 4.433 1.477 0.958
RESID 129 (Y): 0.103 0.107 ----- 1.793 -1.242 1.581
RESID 130 (G): 1.403 ----- ----- -0.995 ----- -0.390
RESID 131 (D): 3.116 0.429 ----- 0.278 1.091 1.582
RESID 132 (H): ----- -0.095 ----- 2.078 0.077 -----
RESID 133 (S): 1.459 0.090 ----- 0.426 -0.691 -0.459
RESID 134 (D): 1.718 0.101 ----- 1.066 0.697 -0.158
RESID 135 (F): -0.043 -0.420 ----- 2.887 1.151 0.269
RESID 136 (E): 3.544 -0.057 ----- 0.717 -0.262 -0.019
RESID 137 (E): -0.430 0.202 ----- 0.014 -0.189 -0.481
RESID 138 (V): 0.206 -0.073 ----- 0.496 -0.326 0.234
RESID 139 (F): -1.498 -0.535 ----- 1.412 0.211 0.268
RESID 140 (A): -1.417 -0.209 ----- 0.285 -0.078 -0.367
RESID 141 (V): 0.084 0.346 ----- -1.155 -0.221 0.182
RESID 142 (I): 2.150 -0.070 ----- 0.799 -0.479 0.389
RESID 143 (E): 0.065 -0.200 ----- 0.600 0.818 0.489
RESID 144 (S): -2.820 0.000 ----- 0.210 0.111 -0.442
RESID 145 (A): -1.304 -0.225 ----- -0.725 2.498 -0.107
RESID 146 (L): -5.446 0.091 ----- -0.458 0.056 -0.789
RESID 147 (P): ----- 0.076 ----- 3.177 0.210 -----
RESID 148 (G): -4.223 ----- ----- 1.575 ----- 0.018
RESID 149 (L): 4.568 0.346 ----- 0.095 -0.135 -0.862
RESID 150 (H): 2.391 0.076 ----- 0.848 0.718 -0.081
RESID 151 (D): -1.754 0.021 ----- -0.088 -0.649 -0.212
RESID 152 (W): 0.668 -0.598 ----- 1.589 -0.487 0.002
RESID 153 (V): 2.811 -0.463 ----- 0.631 0.349 -0.070
RESID 154 (D): -0.897 -0.121 ----- -0.778 -0.990 -0.165
RESID 155 (E): 0.468 -0.017 ----- -0.085 -0.047 -0.473
RESID 156 (R): 0.106 -0.194 ----- -0.243 -0.240 -0.401
RESID 157 (L): 2.345 -0.135 ----- -0.648 0.727 0.235
RESID 158 (A): -0.307 -0.045 ----- -1.143 -0.920 -0.126
RESID 159 (R): 2.125 0.043 ----- -0.068 0.608 -0.301
RESID 160 (N): -1.715 0.040 ----- 1.214 1.262 0.261
RESID 161 (G): 1.718 ----- ----- 2.081 ----- 0.841
RESID 162 (P): ----- -0.214 ----- 1.301 0.053 -----
DATA CS_STAT_INFO N RMS: 3.258 ppm Count: 149 Average Difference: 0.079 +/- 3.268 ppm
DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 175 Average Difference: 0.030 +/- 0.379 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 161 Average Difference: -0.288 +/- 1.026 ppm
DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 147 Average Difference: -0.188 +/- 1.359 ppm
DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 149 Average Difference: -0.057 +/- 0.711 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 121.609 -1.759
RESID 1 (M): HA 4.500 4.500 4.625 -0.125
RESID 1 (M): CA 55.450 55.450 53.539 1.911
RESID 1 (M): CB 33.170 33.170 30.433 2.737
RESID 1 (M): H 8.140 8.140 8.317 -0.177
RESID 2 (S): N 117.000 117.000 119.647 -2.647
RESID 2 (S): HA 4.430 4.430 4.384 0.046
RESID 2 (S): CA 58.320 58.320 58.666 -0.346
RESID 2 (S): CB 63.990 63.990 63.472 0.518
RESID 2 (S): H 8.340 8.340 8.068 0.272
RESID 3 (D): N 123.200 123.200 128.254 -5.054
RESID 3 (D): HA 4.860 4.860 4.755 0.105
RESID 3 (D): CA 52.880 52.880 53.077 -0.197
RESID 3 (D): CB 40.800 40.800 40.430 0.370
RESID 3 (D): H 8.260 8.260 8.250 0.010
RESID 4 (P): HA 4.400 4.400 4.633 -0.233
RESID 4 (P): CA 62.820 62.820 62.528 0.292
RESID 4 (P): CB 31.910 31.910 32.691 -0.781
RESID 5 (L): N 123.160 123.160 119.724 3.436
RESID 5 (L): HA 4.390 4.390 4.397 -0.007
RESID 5 (L): CA 55.280 55.280 55.118 0.162
RESID 5 (L): CB 44.350 44.350 43.630 0.720
RESID 5 (L): H 7.670 7.670 7.891 -0.221
RESID 6 (H): N 127.160 127.160 117.895 9.265
RESID 6 (H): HA 6.030 6.030 4.944 1.086
RESID 6 (H): CA 52.900 52.900 55.322 -2.422
RESID 6 (H): CB 32.130 32.130 30.978 1.152
RESID 6 (H): H 10.080 10.080 8.634 1.446
RESID 7 (V): N 128.620 128.620 126.877 1.743
RESID 7 (V): HA 4.500 4.500 4.968 -0.468
RESID 7 (V): CA 60.800 60.800 60.764 0.036
RESID 7 (V): CB 34.800 34.800 31.438 3.362
RESID 7 (V): H 8.930 8.930 9.115 -0.185
RESID 8 (T): N 121.530 121.530 123.637 -2.107
RESID 8 (T): HA 5.270 5.270 4.707 0.563
RESID 8 (T): CA 58.520 58.520 59.444 -0.924
RESID 8 (T): CB 70.750 70.750 69.608 1.142
RESID 8 (T): H 7.970 7.970 9.008 -1.038
RESID 9 (F): N 125.360 125.360 128.471 -3.111
RESID 9 (F): HA 5.210 5.210 5.089 0.121
RESID 9 (F): CA 56.310 56.310 56.330 -0.020
RESID 9 (F): CB 42.830 42.830 40.047 2.783
RESID 9 (F): H 8.180 8.180 8.303 -0.123
RESID 10 (V): N 121.120 121.120 119.947 1.173
RESID 10 (V): HA 5.360 5.360 5.366 -0.006
RESID 10 (V): CA 60.420 60.420 60.816 -0.396
RESID 10 (V): CB 35.550 35.550 33.353 2.197
RESID 10 (V): H 8.710 8.710 9.218 -0.508
RESID 11 (C): N 123.270 123.270 125.496 -2.226
RESID 11 (C): HA 3.260 3.260 4.136 -0.876
RESID 11 (C): CA 57.630 57.630 56.520 1.110
RESID 11 (C): CB 30.350 30.350 32.026 -1.676
RESID 11 (C): H 7.940 7.940 8.616 -0.676
RESID 12 (T): HA 5.010 5.010 4.133 0.877
RESID 12 (T): CA 64.870 64.870 63.543 1.327
RESID 12 (T): CB 69.180 69.180 67.328 1.852
RESID 13 (G): CA 44.960 44.960 45.261 -0.301
RESID 14 (N): N 119.960 119.960 117.091 2.869
RESID 14 (N): HA 3.930 3.930 4.391 -0.461
RESID 14 (N): CA 54.870 54.870 54.165 0.705
RESID 14 (N): CB 40.670 40.670 37.260 3.410
RESID 14 (N): H 9.280 9.280 8.710 0.570
RESID 15 (I): N 101.060 101.060 108.600 -7.540
RESID 15 (I): HA 4.680 4.680 4.633 0.047
RESID 15 (I): CA 62.790 62.790 60.901 1.889
RESID 15 (I): CB 42.140 42.140 39.707 2.433
RESID 15 (I): H 7.100 7.100 8.063 -0.963
RESID 16 (C): N 116.020 116.020 119.412 -3.392
RESID 16 (C): HA 4.940 4.940 4.562 0.378
RESID 16 (C): CA 60.060 60.060 59.505 0.555
RESID 16 (C): CB 28.950 28.950 30.201 -1.251
RESID 16 (C): H 7.700 7.700 7.991 -0.291
RESID 18 (S): N 122.340 122.340 116.648 5.692
RESID 18 (S): HA 3.810 3.810 4.177 -0.367
RESID 18 (S): CA 62.710 62.710 63.096 -0.386
RESID 18 (S): CB 64.860 64.860 61.046 3.814
RESID 18 (S): H 11.420 11.420 8.527 2.893
RESID 19 (P): HA 3.970 3.970 4.045 -0.075
RESID 19 (P): CA 65.030 65.030 65.052 -0.022
RESID 19 (P): CB 28.690 28.690 30.878 -2.188
RESID 20 (M): N 112.430 112.430 118.039 -5.609
RESID 20 (M): HA 3.730 3.730 3.901 -0.171
RESID 20 (M): CA 60.160 60.160 59.717 0.443
RESID 20 (M): CB 33.040 33.040 32.172 0.868
RESID 20 (M): H 6.310 6.310 7.413 -1.103
RESID 21 (A): N 117.800 117.800 119.929 -2.129
RESID 21 (A): HA 3.400 3.400 3.789 -0.389
RESID 21 (A): CA 54.990 54.990 54.626 0.364
RESID 21 (A): CB 16.490 16.490 17.601 -1.111
RESID 21 (A): H 6.550 6.550 7.560 -1.010
RESID 22 (E): N 115.520 115.520 118.673 -3.153
RESID 22 (E): HA 3.680 3.680 4.062 -0.382
RESID 22 (E): CA 59.550 59.550 59.675 -0.125
RESID 22 (E): CB 29.790 29.790 29.788 0.002
RESID 22 (E): H 7.800 7.800 7.693 0.107
RESID 23 (K): N 114.220 114.220 116.592 -2.372
RESID 23 (K): HA 4.000 4.000 4.122 -0.122
RESID 23 (K): CA 57.760 57.760 58.200 -0.440
RESID 23 (K): CB 30.800 30.800 32.376 -1.575
RESID 23 (K): H 8.040 8.040 7.695 0.345
RESID 24 (M): N 115.250 115.250 119.245 -3.995
RESID 24 (M): HA 3.950 3.950 3.629 0.321
RESID 24 (M): CA 57.980 57.980 58.938 -0.958
RESID 24 (M): CB 35.500 35.500 32.271 3.229
RESID 24 (M): H 7.610 7.610 7.805 -0.195
RESID 25 (F): N 119.090 119.090 116.067 3.023
RESID 25 (F): HA 4.340 4.340 4.543 -0.203
RESID 25 (F): CA 60.030 60.030 60.184 -0.155
RESID 25 (F): CB 39.460 39.460 37.414 2.046
RESID 25 (F): H 8.560 8.560 7.827 0.733
RESID 26 (A): N 117.830 117.830 122.711 -4.881
RESID 26 (A): HA 3.930 3.930 3.743 0.187
RESID 26 (A): CA 56.060 56.060 55.105 0.955
RESID 26 (A): CB 18.410 18.410 17.912 0.498
RESID 26 (A): H 8.800 8.800 7.229 1.571
RESID 27 (Q): N 117.550 117.550 118.578 -1.028
RESID 27 (Q): HA 4.050 4.050 4.022 0.028
RESID 27 (Q): CA 59.610 59.610 59.014 0.596
RESID 27 (Q): CB 28.450 28.450 27.867 0.583
RESID 27 (Q): H 7.690 7.690 7.841 -0.151
RESID 28 (Q): N 117.530 117.530 120.060 -2.530
RESID 28 (Q): HA 4.140 4.140 4.092 0.048
RESID 28 (Q): CA 59.180 59.180 58.942 0.238
RESID 28 (Q): CB 28.110 28.110 28.877 -0.767
RESID 28 (Q): H 8.210 8.210 7.616 0.594
RESID 29 (L): N 119.330 119.330 120.345 -1.015
RESID 29 (L): HA 3.930 3.930 4.023 -0.093
RESID 29 (L): CA 58.080 58.080 57.969 0.111
RESID 29 (L): CB 41.900 41.900 41.448 0.452
RESID 29 (L): H 8.540 8.540 8.458 0.082
RESID 30 (R): N 120.880 120.880 117.533 3.347
RESID 30 (R): HA 3.970 3.970 4.038 -0.068
RESID 30 (R): CA 59.790 59.790 59.089 0.701
RESID 30 (R): CB 29.520 29.520 29.471 0.049
RESID 30 (R): H 8.050 8.050 7.933 0.117
RESID 31 (H): N 119.770 119.770 118.290 1.480
RESID 31 (H): HA 4.550 4.550 4.458 0.092
RESID 31 (H): CA 58.080 58.080 58.596 -0.516
RESID 31 (H): CB 30.710 30.710 30.182 0.528
RESID 31 (H): H 8.440 8.440 8.505 -0.065
RESID 32 (R): N 115.430 115.430 116.990 -1.560
RESID 32 (R): HA 4.590 4.590 4.504 0.086
RESID 32 (R): CA 55.970 55.970 56.142 -0.172
RESID 32 (R): CB 31.220 31.220 31.768 -0.548
RESID 32 (R): H 7.500 7.500 7.769 -0.269
RESID 33 (G): N 106.730 106.730 109.104 -2.374
RESID 33 (G): CA 46.200 46.200 45.131 1.069
RESID 33 (G): H 7.750 7.750 8.207 -0.457
RESID 34 (L): N 119.980 119.980 116.733 3.247
RESID 34 (L): HA 4.680 4.680 4.838 -0.158
RESID 34 (L): CA 54.150 54.150 54.019 0.131
RESID 34 (L): CB 43.190 43.190 43.006 0.184
RESID 34 (L): H 7.980 7.980 8.442 -0.462
RESID 35 (G): N 108.660 108.660 108.641 0.019
RESID 35 (G): CA 47.100 47.100 47.585 -0.485
RESID 35 (G): H 8.830 8.830 7.739 1.091
RESID 36 (D): N 115.360 115.360 119.563 -4.203
RESID 36 (D): HA 4.770 4.770 4.529 0.241
RESID 36 (D): CA 54.390 54.390 56.278 -1.888
RESID 36 (D): CB 41.170 41.170 40.789 0.381
RESID 36 (D): H 8.300 8.300 8.143 0.157
RESID 37 (A): N 121.460 121.460 120.777 0.683
RESID 37 (A): HA 4.310 4.310 4.288 0.022
RESID 37 (A): CA 52.950 52.950 53.315 -0.365
RESID 37 (A): CB 20.850 20.850 19.967 0.883
RESID 37 (A): H 7.380 7.380 7.702 -0.322
RESID 38 (V): N 115.660 115.660 117.349 -1.689
RESID 38 (V): HA 4.800 4.800 4.503 0.297
RESID 38 (V): CA 60.040 60.040 60.296 -0.256
RESID 38 (V): CB 35.190 35.190 34.791 0.399
RESID 38 (V): H 7.100 7.100 7.740 -0.640
RESID 39 (R): N 129.230 129.230 127.888 1.342
RESID 39 (R): HA 4.540 4.540 4.500 0.040
RESID 39 (R): CA 54.710 54.710 53.456 1.254
RESID 39 (R): CB 32.320 32.320 31.079 1.240
RESID 39 (R): H 9.730 9.730 8.127 1.603
RESID 40 (V): N 126.240 126.240 123.525 2.715
RESID 40 (V): HA 5.690 5.690 4.796 0.894
RESID 40 (V): CA 60.560 60.560 61.202 -0.642
RESID 40 (V): CB 33.940 33.940 34.179 -0.239
RESID 40 (V): H 8.610 8.610 8.471 0.139
RESID 41 (T): N 117.310 117.310 118.173 -0.863
RESID 41 (T): HA 4.890 4.890 4.826 0.064
RESID 41 (T): CA 60.300 60.300 59.342 0.958
RESID 41 (T): CB 73.890 73.890 71.513 2.377
RESID 41 (T): H 8.870 8.870 9.042 -0.172
RESID 42 (S): N 109.960 109.960 113.264 -3.304
RESID 42 (S): HA 5.720 5.720 5.246 0.474
RESID 42 (S): CA 58.090 58.090 57.926 0.164
RESID 42 (S): CB 65.870 65.870 66.662 -0.792
RESID 42 (S): H 8.060 8.060 8.641 -0.581
RESID 43 (A): N 119.200 119.200 120.065 -0.865
RESID 43 (A): HA 4.260 4.260 5.151 -0.891
RESID 43 (A): CA 51.180 51.180 51.733 -0.553
RESID 43 (A): CB 20.830 20.830 22.194 -1.364
RESID 43 (A): H 8.710 8.710 9.061 -0.351
RESID 44 (G): N 104.090 104.090 106.837 -2.747
RESID 44 (G): CA 42.540 42.540 44.017 -1.476
RESID 44 (G): H 8.670 8.670 8.152 0.518
RESID 45 (T): N 114.060 114.060 117.287 -3.227
RESID 45 (T): HA 4.080 4.080 4.113 -0.033
RESID 45 (T): CA 64.680 64.680 64.914 -0.234
RESID 45 (T): CB 67.880 67.880 68.587 -0.707
RESID 45 (T): H 9.120 9.120 8.499 0.621
RESID 46 (G): N 110.380 110.380 108.448 1.932
RESID 46 (G): CA 43.830 43.830 44.004 -0.174
RESID 46 (G): H 8.930 8.930 8.274 0.656
RESID 47 (N): N 113.440 113.440 117.820 -4.380
RESID 47 (N): HA 4.490 4.490 4.371 0.119
RESID 47 (N): CA 51.760 51.760 54.227 -2.467
RESID 47 (N): CB 38.850 38.850 36.833 2.017
RESID 47 (N): H 7.600 7.600 7.686 -0.086
RESID 48 (W): N 117.300 117.300 121.537 -4.237
RESID 48 (W): HA 3.900 3.900 4.436 -0.536
RESID 48 (W): CA 60.860 60.860 60.251 0.609
RESID 48 (W): CB 28.520 28.520 29.108 -0.588
RESID 48 (W): H 6.920 6.920 8.597 -1.677
RESID 49 (H): N 111.590 111.590 115.128 -3.538
RESID 49 (H): HA 4.880 4.880 4.788 0.092
RESID 49 (H): CA 53.860 53.860 55.302 -1.442
RESID 49 (H): CB 31.040 31.040 29.445 1.595
RESID 49 (H): H 8.620 8.620 8.538 0.082
RESID 50 (V): N 119.010 119.010 120.337 -1.327
RESID 50 (V): HA 3.200 3.200 3.698 -0.498
RESID 50 (V): CA 65.680 65.680 64.627 1.053
RESID 50 (V): CB 31.390 31.390 31.657 -0.267
RESID 50 (V): H 6.880 6.880 7.354 -0.474
RESID 51 (G): N 115.450 115.450 116.414 -0.964
RESID 51 (G): CA 44.940 44.940 45.088 -0.148
RESID 51 (G): H 9.120 9.120 8.859 0.261
RESID 52 (S): N 116.620 116.620 115.775 0.845
RESID 52 (S): HA 4.610 4.610 4.603 0.007
RESID 52 (S): CA 59.310 59.310 58.021 1.289
RESID 52 (S): CB 64.630 64.630 65.167 -0.537
RESID 52 (S): H 8.430 8.430 7.915 0.515
RESID 53 (C): N 118.690 118.690 117.924 0.766
RESID 53 (C): HA 5.100 5.100 5.584 -0.484
RESID 53 (C): CA 57.670 57.670 56.066 1.603
RESID 53 (C): CB 28.350 28.350 31.569 -3.219
RESID 53 (C): H 8.170 8.170 8.391 -0.221
RESID 54 (A): N 118.580 118.580 124.311 -5.731
RESID 54 (A): HA 4.120 4.120 4.208 -0.088
RESID 54 (A): CA 52.640 52.640 53.062 -0.422
RESID 54 (A): CB 16.630 16.630 19.155 -2.525
RESID 54 (A): H 8.420 8.420 8.571 -0.151
RESID 55 (D): N 121.500 121.500 123.666 -2.166
RESID 55 (D): HA 4.340 4.340 4.440 -0.100
RESID 55 (D): CA 55.050 55.050 54.780 0.270
RESID 55 (D): CB 46.060 46.060 42.979 3.081
RESID 55 (D): H 8.470 8.470 8.559 -0.089
RESID 56 (E): N 127.840 127.840 126.941 0.899
RESID 56 (E): HA 4.040 4.040 3.808 0.232
RESID 56 (E): CA 59.640 59.640 59.227 0.413
RESID 56 (E): CB 29.500 29.500 29.290 0.210
RESID 56 (E): H 9.230 9.230 8.851 0.379
RESID 57 (R): N 120.820 120.820 118.004 2.816
RESID 57 (R): HA 3.810 3.810 3.479 0.331
RESID 57 (R): CA 58.150 58.150 58.337 -0.187
RESID 57 (R): CB 27.270 27.270 29.033 -1.763
RESID 57 (R): H 9.220 9.220 8.923 0.297
RESID 58 (A): N 121.590 121.590 122.308 -0.718
RESID 58 (A): HA 4.160 4.160 4.109 0.051
RESID 58 (A): CA 54.780 54.780 54.383 0.397
RESID 58 (A): CB 18.490 18.490 18.173 0.317
RESID 58 (A): H 6.680 6.680 7.591 -0.911
RESID 59 (A): N 118.970 118.970 121.728 -2.758
RESID 59 (A): HA 3.860 3.860 3.916 -0.056
RESID 59 (A): CA 55.020 55.020 55.268 -0.248
RESID 59 (A): CB 18.070 18.070 18.322 -0.252
RESID 59 (A): H 8.540 8.540 8.544 -0.004
RESID 60 (G): N 104.160 104.160 106.639 -2.479
RESID 60 (G): CA 47.270 47.270 46.938 0.332
RESID 60 (G): H 8.210 8.210 8.033 0.177
RESID 61 (V): N 122.820 122.820 123.361 -0.541
RESID 61 (V): HA 3.850 3.850 3.615 0.235
RESID 61 (V): CA 66.250 66.250 66.925 -0.675
RESID 61 (V): CB 31.890 31.890 31.743 0.147
RESID 61 (V): H 7.310 7.310 7.652 -0.342
RESID 62 (L): N 120.310 120.310 118.814 1.496
RESID 62 (L): HA 3.980 3.980 4.175 -0.195
RESID 62 (L): CA 58.950 58.950 58.286 0.664
RESID 62 (L): CB 41.500 41.500 41.303 0.197
RESID 62 (L): H 8.090 8.090 8.490 -0.400
RESID 63 (R): N 119.440 119.440 119.106 0.334
RESID 63 (R): HA 4.180 4.180 4.303 -0.123
RESID 63 (R): CA 59.450 59.450 58.908 0.542
RESID 63 (R): CB 30.380 30.380 29.565 0.815
RESID 63 (R): H 8.740 8.740 8.532 0.208
RESID 64 (A): N 122.560 122.560 121.254 1.306
RESID 64 (A): HA 4.030 4.030 4.131 -0.101
RESID 64 (A): CA 54.540 54.540 53.921 0.619
RESID 64 (A): CB 18.080 18.080 18.343 -0.263
RESID 64 (A): H 7.910 7.910 7.699 0.211
RESID 65 (H): N 112.690 112.690 115.061 -2.371
RESID 65 (H): HA 4.640 4.640 4.652 -0.012
RESID 65 (H): CA 55.500 55.500 56.129 -0.629
RESID 65 (H): CB 30.320 30.320 30.222 0.098
RESID 65 (H): H 7.410 7.410 7.771 -0.361
RESID 66 (G): N 107.440 107.440 106.035 1.405
RESID 66 (G): CA 46.360 46.360 45.143 1.217
RESID 66 (G): H 7.850 7.850 7.783 0.067
RESID 67 (Y): N 119.940 119.940 121.543 -1.603
RESID 67 (Y): HA 4.800 4.800 4.843 -0.043
RESID 67 (Y): CA 57.100 57.100 56.180 0.920
RESID 67 (Y): CB 39.860 39.860 38.945 0.915
RESID 67 (Y): H 8.380 8.380 8.341 0.039
RESID 68 (P): HA 4.560 4.560 4.489 0.071
RESID 68 (P): CA 62.600 62.600 62.962 -0.362
RESID 68 (P): CB 32.810 32.810 32.458 0.352
RESID 69 (T): N 100.660 100.660 106.841 -6.181
RESID 69 (T): HA 4.300 4.300 4.430 -0.130
RESID 69 (T): CA 61.250 61.250 61.357 -0.107
RESID 69 (T): CB 70.740 70.740 69.545 1.195
RESID 69 (T): H 7.860 7.860 8.019 -0.159
RESID 70 (D): N 122.880 122.880 122.332 0.548
RESID 70 (D): HA 4.410 4.410 4.738 -0.328
RESID 70 (D): CA 55.870 55.870 54.295 1.575
RESID 70 (D): CB 40.970 40.970 42.145 -1.175
RESID 70 (D): H 7.940 7.940 7.775 0.165
RESID 71 (H): N 121.720 121.720 122.533 -0.813
RESID 71 (H): HA 4.700 4.700 4.773 -0.073
RESID 71 (H): CA 57.390 57.390 56.263 1.127
RESID 71 (H): CB 35.340 35.340 32.274 3.066
RESID 71 (H): H 8.000 8.000 7.977 0.023
RESID 72 (R): N 125.760 125.760 125.664 0.096
RESID 72 (R): HA 4.290 4.290 5.012 -0.722
RESID 72 (R): CA 54.430 54.430 54.020 0.410
RESID 72 (R): CB 32.310 32.310 32.050 0.260
RESID 72 (R): H 7.230 7.230 8.187 -0.957
RESID 73 (A): N 127.970 127.970 129.456 -1.486
RESID 73 (A): HA 4.630 4.630 4.140 0.490
RESID 73 (A): CA 52.180 52.180 52.911 -0.731
RESID 73 (A): CB 18.900 18.900 19.937 -1.037
RESID 73 (A): H 9.090 9.090 8.115 0.975
RESID 74 (A): N 126.090 126.090 125.051 1.039
RESID 74 (A): HA 4.790 4.790 4.763 0.027
RESID 74 (A): CA 50.970 50.970 50.436 0.534
RESID 74 (A): CB 23.620 23.620 21.866 1.754
RESID 74 (A): H 9.410 9.410 8.315 1.095
RESID 75 (Q): N 123.260 123.260 119.544 3.716
RESID 75 (Q): HA 4.950 4.950 4.581 0.369
RESID 75 (Q): CA 53.550 53.550 53.993 -0.443
RESID 75 (Q): CB 30.050 30.050 31.097 -1.047
RESID 75 (Q): H 8.800 8.800 8.377 0.423
RESID 76 (V): N 125.510 125.510 123.529 1.981
RESID 76 (V): HA 3.300 3.300 3.450 -0.150
RESID 76 (V): CA 63.580 63.580 63.763 -0.183
RESID 76 (V): CB 32.490 32.490 30.710 1.780
RESID 76 (V): H 8.550 8.550 7.934 0.616
RESID 77 (G): N 121.850 121.850 115.822 6.028
RESID 77 (G): CA 43.840 43.840 44.324 -0.484
RESID 77 (G): H 10.930 10.930 8.119 2.811
RESID 78 (T): N 115.210 115.210 116.247 -1.037
RESID 78 (T): HA 3.700 3.700 3.953 -0.253
RESID 78 (T): CA 66.440 66.440 67.873 -1.433
RESID 78 (T): CB 68.770 68.770 68.657 0.113
RESID 78 (T): H 8.540 8.540 8.403 0.137
RESID 79 (E): N 119.360 119.360 119.240 0.120
RESID 79 (E): HA 3.960 3.960 3.962 -0.002
RESID 79 (E): CA 59.030 59.030 59.025 0.005
RESID 79 (E): CB 29.060 29.060 28.543 0.517
RESID 79 (E): H 9.110 9.110 8.922 0.188
RESID 80 (H): N 118.380 118.380 117.219 1.161
RESID 80 (H): HA 3.940 3.940 4.260 -0.320
RESID 80 (H): CA 60.420 60.420 58.858 1.562
RESID 80 (H): CB 30.930 30.930 30.144 0.786
RESID 80 (H): H 7.040 7.040 7.479 -0.439
RESID 81 (L): N 114.010 114.010 120.282 -6.272
RESID 81 (L): HA 3.900 3.900 4.089 -0.189
RESID 81 (L): CA 56.680 56.680 57.101 -0.421
RESID 81 (L): CB 40.730 40.730 41.420 -0.691
RESID 81 (L): H 7.850 7.850 8.639 -0.789
RESID 82 (A): N 119.050 119.050 117.700 1.350
RESID 82 (A): HA 4.390 4.390 4.240 0.150
RESID 82 (A): CA 51.200 51.200 51.128 0.072
RESID 82 (A): CB 19.180 19.180 18.882 0.298
RESID 82 (A): H 6.950 6.950 7.472 -0.522
RESID 83 (A): N 122.500 122.500 121.619 0.881
RESID 83 (A): HA 3.760 3.760 4.076 -0.316
RESID 83 (A): CA 53.350 53.350 52.224 1.126
RESID 83 (A): CB 17.320 17.320 19.523 -2.203
RESID 83 (A): H 7.280 7.280 7.131 0.149
RESID 84 (D): N 118.740 118.740 119.848 -1.108
RESID 84 (D): HA 4.410 4.410 4.723 -0.312
RESID 84 (D): CA 57.640 57.640 56.193 1.447
RESID 84 (D): CB 42.900 42.900 42.102 0.798
RESID 84 (D): H 8.440 8.440 8.302 0.138
RESID 85 (L): N 115.180 115.180 118.557 -3.377
RESID 85 (L): HA 4.180 4.180 4.968 -0.788
RESID 85 (L): CA 55.040 55.040 53.759 1.281
RESID 85 (L): CB 45.170 45.170 44.656 0.514
RESID 85 (L): H 7.280 7.280 8.131 -0.851
RESID 86 (L): N 128.140 128.140 127.571 0.569
RESID 86 (L): HA 4.690 4.690 4.979 -0.289
RESID 86 (L): CA 55.380 55.380 53.804 1.576
RESID 86 (L): CB 42.170 42.170 42.696 -0.526
RESID 86 (L): H 8.780 8.780 9.027 -0.247
RESID 87 (V): N 122.630 122.630 127.207 -4.577
RESID 87 (V): HA 4.630 4.630 4.971 -0.341
RESID 87 (V): CA 59.910 59.910 61.822 -1.913
RESID 87 (V): CB 30.840 30.840 31.918 -1.078
RESID 87 (V): H 9.010 9.010 9.023 -0.013
RESID 88 (A): N 129.820 129.820 130.968 -1.148
RESID 88 (A): HA 4.520 4.520 4.849 -0.329
RESID 88 (A): CA 50.780 50.780 51.357 -0.577
RESID 88 (A): CB 20.780 20.780 21.079 -0.299
RESID 88 (A): H 8.590 8.590 9.026 -0.436
RESID 89 (L): N 129.280 129.280 119.746 9.534
RESID 89 (L): HA 4.310 4.310 4.566 -0.256
RESID 89 (L): CA 55.450 55.450 55.150 0.300
RESID 89 (L): CB 38.020 38.020 41.747 -3.727
RESID 89 (L): H 8.570 8.570 8.549 0.021
RESID 90 (D): N 126.910 126.910 116.875 10.035
RESID 90 (D): HA 4.800 4.800 4.760 0.040
RESID 90 (D): CA 52.950 52.950 53.177 -0.227
RESID 90 (D): CB 43.810 43.810 43.265 0.545
RESID 90 (D): H 11.450 11.450 7.511 3.939
RESID 91 (R): N 116.950 116.950 120.874 -3.924
RESID 91 (R): HA 4.020 4.020 3.910 0.110
RESID 91 (R): CA 58.830 58.830 59.276 -0.446
RESID 91 (R): CB 30.280 30.280 29.642 0.638
RESID 91 (R): H 8.650 8.650 8.551 0.099
RESID 92 (N): N 120.740 120.740 118.501 2.239
RESID 92 (N): HA 4.380 4.380 4.479 -0.099
RESID 92 (N): CA 56.130 56.130 55.895 0.235
RESID 92 (N): CB 37.620 37.620 38.767 -1.147
RESID 92 (N): H 8.610 8.610 8.610 -0.000
RESID 93 (H): N 121.170 121.170 120.137 1.033
RESID 93 (H): HA 4.190 4.190 4.177 0.013
RESID 93 (H): CA 59.510 59.510 59.272 0.238
RESID 93 (H): CB 31.380 31.380 29.707 1.673
RESID 93 (H): H 7.430 7.430 8.578 -1.148
RESID 94 (A): N 118.270 118.270 121.155 -2.885
RESID 94 (A): HA 3.740 3.740 3.960 -0.220
RESID 94 (A): CA 55.500 55.500 55.467 0.033
RESID 94 (A): CB 17.970 17.970 18.328 -0.359
RESID 94 (A): H 7.190 7.190 8.054 -0.864
RESID 95 (R): N 117.190 117.190 119.324 -2.134
RESID 95 (R): HA 3.910 3.910 4.045 -0.135
RESID 95 (R): CA 59.500 59.500 59.313 0.187
RESID 95 (R): CB 30.230 30.230 30.060 0.170
RESID 95 (R): H 7.600 7.600 7.663 -0.063
RESID 96 (L): N 120.700 120.700 119.709 0.991
RESID 96 (L): HA 4.080 4.080 3.973 0.107
RESID 96 (L): CA 57.900 57.900 57.757 0.143
RESID 96 (L): CB 41.340 41.340 41.715 -0.375
RESID 96 (L): H 7.990 7.990 8.014 -0.024
RESID 97 (L): N 118.390 118.390 118.349 0.041
RESID 97 (L): HA 3.910 3.910 3.840 0.070
RESID 97 (L): CA 58.100 58.100 58.034 0.066
RESID 97 (L): CB 41.890 41.890 41.199 0.691
RESID 97 (L): H 8.210 8.210 8.197 0.013
RESID 98 (R): N 117.470 117.470 117.849 -0.379
RESID 98 (R): HA 4.480 4.480 4.084 0.396
RESID 98 (R): CA 58.360 58.360 59.008 -0.648
RESID 98 (R): CB 28.740 28.740 29.732 -0.992
RESID 98 (R): H 7.740 7.740 7.896 -0.156
RESID 99 (Q): N 121.400 121.400 118.731 2.669
RESID 99 (Q): HA 4.070 4.070 4.193 -0.123
RESID 99 (Q): CA 58.680 58.680 58.165 0.515
RESID 99 (Q): CB 28.320 28.320 28.209 0.111
RESID 99 (Q): H 8.030 8.030 8.026 0.004
RESID 100 (L): N 118.940 118.940 117.080 1.860
RESID 100 (L): HA 4.260 4.260 4.193 0.067
RESID 100 (L): CA 55.460 55.460 55.280 0.180
RESID 100 (L): CB 42.240 42.240 42.163 0.077
RESID 100 (L): H 7.780 7.780 7.912 -0.132
RESID 101 (G): N 105.740 105.740 104.160 1.580
RESID 101 (G): CA 45.030 45.030 44.596 0.434
RESID 101 (G): H 7.700 7.700 7.471 0.229
RESID 102 (V): N 122.330 122.330 119.891 2.439
RESID 102 (V): HA 3.630 3.630 4.010 -0.380
RESID 102 (V): CA 63.600 63.600 62.778 0.822
RESID 102 (V): CB 31.490 31.490 33.040 -1.550
RESID 102 (V): H 7.520 7.520 7.849 -0.329
RESID 103 (E): N 128.990 128.990 114.108 14.882
RESID 103 (E): HA 4.170 4.170 4.406 -0.236
RESID 103 (E): CA 56.920 56.920 55.461 1.459
RESID 103 (E): CB 28.950 28.950 32.400 -3.450
RESID 103 (E): H 9.210 9.210 7.908 1.302
RESID 104 (A): N 124.410 124.410 122.025 2.385
RESID 104 (A): HA 3.760 3.760 4.256 -0.496
RESID 104 (A): CA 55.640 55.640 54.904 0.736
RESID 104 (A): CB 18.140 18.140 18.773 -0.633
RESID 104 (A): H 8.500 8.500 8.630 -0.130
RESID 105 (A): N 115.110 115.110 119.971 -4.861
RESID 105 (A): HA 4.130 4.130 4.183 -0.053
RESID 105 (A): CA 54.040 54.040 54.742 -0.702
RESID 105 (A): CB 19.060 19.060 18.626 0.434
RESID 105 (A): H 8.270 8.270 8.313 -0.043
RESID 106 (R): N 115.080 115.080 114.798 0.282
RESID 106 (R): HA 4.460 4.460 4.830 -0.370
RESID 106 (R): CA 56.510 56.510 56.989 -0.479
RESID 106 (R): CB 32.370 32.370 31.570 0.800
RESID 106 (R): H 7.740 7.740 7.625 0.115
RESID 107 (V): N 118.170 118.170 121.629 -3.459
RESID 107 (V): HA 5.070 5.070 4.281 0.789
RESID 107 (V): CA 60.640 60.640 62.221 -1.581
RESID 107 (V): CB 33.600 33.600 32.269 1.331
RESID 107 (V): H 7.290 7.290 8.234 -0.944
RESID 108 (R): N 124.250 124.250 127.974 -3.724
RESID 108 (R): HA 4.620 4.620 4.589 0.031
RESID 108 (R): CA 51.890 51.890 53.427 -1.537
RESID 108 (R): CB 34.980 34.980 34.239 0.741
RESID 108 (R): H 8.420 8.420 9.217 -0.797
RESID 109 (M): N 119.570 119.570 121.781 -2.211
RESID 109 (M): HA 4.960 4.960 4.971 -0.011
RESID 109 (M): CA 53.820 53.820 54.471 -0.651
RESID 109 (M): CB 30.680 30.680 32.234 -1.554
RESID 109 (M): H 8.890 8.890 8.512 0.378
RESID 110 (L): N 128.660 128.660 126.884 1.776
RESID 110 (L): HA 3.960 3.960 4.339 -0.379
RESID 110 (L): CA 59.600 59.600 58.903 0.697
RESID 110 (L): CB 41.080 41.080 41.947 -0.867
RESID 110 (L): H 9.200 9.200 8.940 0.260
RESID 111 (R): N 111.910 111.910 116.572 -4.662
RESID 111 (R): HA 3.950 3.950 4.067 -0.117
RESID 111 (R): CA 59.920 59.920 58.883 1.037
RESID 111 (R): CB 28.500 28.500 29.638 -1.138
RESID 111 (R): H 8.930 8.930 8.677 0.253
RESID 112 (S): N 114.800 114.800 114.558 0.242
RESID 112 (S): HA 4.290 4.290 4.312 -0.022
RESID 112 (S): CA 60.880 60.880 59.678 1.202
RESID 112 (S): CB 63.190 63.190 62.466 0.724
RESID 112 (S): H 7.680 7.680 7.643 0.037
RESID 113 (F): N 119.260 119.260 119.232 0.028
RESID 113 (F): HA 4.350 4.350 4.467 -0.117
RESID 113 (F): CA 59.930 59.930 59.377 0.554
RESID 113 (F): CB 39.720 39.720 39.477 0.242
RESID 113 (F): H 7.600 7.600 7.653 -0.053
RESID 114 (D): N 121.170 121.170 121.938 -0.768
RESID 114 (D): HA 5.020 5.020 4.914 0.106
RESID 114 (D): CA 51.100 51.100 52.522 -1.422
RESID 114 (D): CB 42.510 42.510 41.461 1.049
RESID 114 (D): H 7.430 7.430 7.560 -0.130
RESID 115 (P): HA 4.490 4.490 4.378 0.112
RESID 115 (P): CA 64.350 64.350 64.145 0.205
RESID 115 (P): CB 32.270 32.270 32.086 0.184
RESID 116 (R): N 117.910 117.910 115.809 2.101
RESID 116 (R): HA 4.270 4.270 4.465 -0.195
RESID 116 (R): CA 56.450 56.450 55.566 0.884
RESID 116 (R): CB 29.960 29.960 30.649 -0.690
RESID 116 (R): H 8.580 8.580 8.855 -0.275
RESID 117 (S): N 116.130 116.130 116.098 0.032
RESID 117 (S): HA 3.980 3.980 4.309 -0.329
RESID 117 (S): CA 59.790 59.790 58.022 1.768
RESID 117 (S): CB 63.760 63.760 61.894 1.866
RESID 117 (S): H 7.950 7.950 7.602 0.348
RESID 118 (G): N 110.080 110.080 114.518 -4.438
RESID 118 (G): CA 45.370 45.370 46.860 -1.490
RESID 118 (G): H 8.150 8.150 8.736 -0.586
RESID 119 (T): HA 4.020 4.020 4.513 -0.493
RESID 119 (T): CA 63.290 63.290 62.870 0.420
RESID 119 (T): CB 69.140 69.140 71.108 -1.968
RESID 120 (H): HA 4.570 4.570 4.872 -0.302
RESID 120 (H): CA 56.010 56.010 54.019 1.992
RESID 120 (H): CB 30.990 30.990 32.240 -1.250
RESID 121 (A): N 125.880 125.880 124.975 0.905
RESID 121 (A): HA 4.340 4.340 4.486 -0.146
RESID 121 (A): CA 51.510 51.510 51.391 0.119
RESID 121 (A): CB 18.600 18.600 20.637 -2.037
RESID 121 (A): H 7.980 7.980 8.311 -0.331
RESID 122 (L): N 119.810 119.810 121.970 -2.160
RESID 122 (L): HA 4.280 4.280 4.342 -0.062
RESID 122 (L): CA 54.490 54.490 54.701 -0.211
RESID 122 (L): CB 43.700 43.700 41.412 2.288
RESID 122 (L): H 7.810 7.810 8.395 -0.585
RESID 123 (D): N 119.050 119.050 113.886 5.164
RESID 123 (D): HA 4.570 4.570 4.599 -0.029
RESID 123 (D): CA 55.320 55.320 53.357 1.963
RESID 123 (D): CB 42.670 42.670 43.605 -0.935
RESID 123 (D): H 8.270 8.270 7.209 1.061
RESID 124 (V): N 121.970 121.970 122.688 -0.718
RESID 124 (V): HA 4.260 4.260 4.128 0.132
RESID 124 (V): CA 62.310 62.310 63.493 -1.183
RESID 124 (V): CB 30.780 30.780 33.150 -2.370
RESID 124 (V): H 7.930 7.930 8.080 -0.150
RESID 125 (E): N 129.490 129.490 117.980 11.510
RESID 125 (E): HA 4.080 4.080 4.524 -0.444
RESID 125 (E): CA 57.010 57.010 54.705 2.305
RESID 125 (E): CB 29.800 29.800 32.329 -2.529
RESID 125 (E): H 9.100 9.100 7.987 1.113
RESID 126 (D): N 122.300 122.300 120.189 2.111
RESID 126 (D): HA 4.110 4.110 4.799 -0.689
RESID 126 (D): CA 51.720 51.720 53.427 -1.707
RESID 126 (D): CB 42.520 42.520 42.254 0.266
RESID 126 (D): H 8.630 8.630 8.346 0.284
RESID 127 (P): HA 4.550 4.550 4.401 0.149
RESID 127 (P): CA 62.600 62.600 62.789 -0.189
RESID 127 (P): CB 30.980 30.980 32.691 -1.711
RESID 128 (Y): N 122.380 122.380 120.433 1.947
RESID 128 (Y): HA 3.800 3.800 4.266 -0.466
RESID 128 (Y): CA 63.120 63.120 59.599 3.521
RESID 128 (Y): CB 39.390 39.390 39.225 0.165
RESID 128 (Y): H 8.670 8.670 8.571 0.099
RESID 129 (Y): N 116.300 116.300 117.419 -1.119
RESID 129 (Y): HA 4.490 4.490 4.612 -0.122
RESID 129 (Y): CA 58.480 58.480 56.841 1.639
RESID 129 (Y): CB 36.660 36.660 38.931 -2.271
RESID 129 (Y): H 8.680 8.680 7.429 1.251
RESID 130 (G): N 110.870 110.870 109.009 1.861
RESID 130 (G): CA 44.080 44.080 45.215 -1.135
RESID 130 (G): H 8.060 8.060 8.495 -0.435
RESID 131 (D): N 121.590 121.590 119.646 1.944
RESID 131 (D): HA 5.070 5.070 4.877 0.194
RESID 131 (D): CA 52.000 52.000 52.099 -0.099
RESID 131 (D): CB 43.600 43.600 43.482 0.118
RESID 131 (D): H 9.290 9.290 7.834 1.456
RESID 132 (H): HA 4.110 4.110 2.723 1.387
RESID 132 (H): CA 61.570 61.570 59.139 2.431
RESID 132 (H): CB 30.480 30.480 30.283 0.197
RESID 133 (S): N 115.370 115.370 112.481 2.889
RESID 133 (S): HA 4.180 4.180 4.054 0.126
RESID 133 (S): CA 62.070 62.070 60.592 1.478
RESID 133 (S): CB 62.160 62.160 62.891 -0.731
RESID 133 (S): H 8.420 8.420 8.278 0.142
RESID 134 (D): N 123.360 123.360 121.608 1.752
RESID 134 (D): HA 4.530 4.530 4.399 0.131
RESID 134 (D): CA 58.040 58.040 56.872 1.168
RESID 134 (D): CB 40.810 40.810 40.614 0.196
RESID 134 (D): H 7.980 7.980 7.677 0.303
RESID 135 (F): N 118.940 118.940 116.530 2.410
RESID 135 (F): HA 3.800 3.800 4.415 -0.615
RESID 135 (F): CA 62.820 62.820 59.799 3.021
RESID 135 (F): CB 39.350 39.350 38.036 1.314
RESID 135 (F): H 7.850 7.850 7.032 0.818
RESID 136 (E): N 121.410 121.410 120.098 1.312
RESID 136 (E): HA 4.180 4.180 4.205 -0.025
RESID 136 (E): CA 59.500 59.500 59.208 0.292
RESID 136 (E): CB 28.990 28.990 29.232 -0.242
RESID 136 (E): H 8.150 8.150 7.861 0.289
RESID 137 (E): N 121.530 121.530 121.570 -0.040
RESID 137 (E): HA 4.290 4.290 4.079 0.211
RESID 137 (E): CA 59.400 59.400 59.598 -0.198
RESID 137 (E): CB 28.890 28.890 29.507 -0.617
RESID 137 (E): H 7.870 7.870 8.137 -0.267
RESID 138 (V): N 119.930 119.930 119.783 0.147
RESID 138 (V): HA 3.480 3.480 3.775 -0.295
RESID 138 (V): CA 67.080 67.080 66.765 0.315
RESID 138 (V): CB 31.350 31.350 31.487 -0.137
RESID 138 (V): H 7.770 7.770 7.906 -0.136
RESID 139 (F): N 119.130 119.130 120.703 -1.573
RESID 139 (F): HA 3.560 3.560 3.957 -0.397
RESID 139 (F): CA 62.680 62.680 61.819 0.861
RESID 139 (F): CB 39.170 39.170 38.743 0.427
RESID 139 (F): H 8.050 8.050 7.835 0.215
RESID 140 (A): N 121.040 121.040 121.865 -0.825
RESID 140 (A): HA 3.990 3.990 3.992 -0.002
RESID 140 (A): CA 55.120 55.120 54.830 0.290
RESID 140 (A): CB 18.300 18.300 18.438 -0.138
RESID 140 (A): H 8.010 8.010 7.828 0.182
RESID 141 (V): N 118.550 118.550 119.070 -0.520
RESID 141 (V): HA 3.810 3.810 3.582 0.228
RESID 141 (V): CA 65.600 65.600 66.493 -0.893
RESID 141 (V): CB 31.450 31.450 31.131 0.319
RESID 141 (V): H 8.300 8.300 7.784 0.516
RESID 142 (I): N 121.410 121.410 119.741 1.669
RESID 142 (I): HA 3.390 3.390 3.430 -0.040
RESID 142 (I): CA 66.050 66.050 65.549 0.501
RESID 142 (I): CB 37.310 37.310 37.714 -0.404
RESID 142 (I): H 8.150 8.150 8.102 0.048
RESID 143 (E): N 119.630 119.630 118.957 0.673
RESID 143 (E): HA 3.540 3.540 3.779 -0.239
RESID 143 (E): CA 59.760 59.760 59.127 0.633
RESID 143 (E): CB 29.730 29.730 28.816 0.914
RESID 143 (E): H 8.640 8.640 7.932 0.708
RESID 144 (S): N 110.920 110.920 113.899 -2.979
RESID 144 (S): HA 4.230 4.230 4.268 -0.038
RESID 144 (S): CA 60.810 60.810 60.211 0.599
RESID 144 (S): CB 63.610 63.610 63.470 0.140
RESID 144 (S): H 7.640 7.640 7.635 0.005
RESID 145 (A): N 123.110 123.110 124.275 -1.165
RESID 145 (A): HA 4.120 4.120 4.299 -0.179
RESID 145 (A): CA 53.400 53.400 53.992 -0.592
RESID 145 (A): CB 20.880 20.880 18.452 2.428
RESID 145 (A): H 7.500 7.500 7.644 -0.144
RESID 146 (L): N 114.220 114.220 119.851 -5.631
RESID 146 (L): HA 3.940 3.940 3.870 0.070
RESID 146 (L): CA 59.050 59.050 59.515 -0.465
RESID 146 (L): CB 39.460 39.460 39.405 0.055
RESID 146 (L): H 7.410 7.410 8.231 -0.821
RESID 147 (P): HA 4.450 4.450 4.357 0.093
RESID 147 (P): CA 67.840 67.840 64.514 3.325
RESID 147 (P): CB 31.220 31.220 31.017 0.203
RESID 148 (G): N 102.590 102.590 106.320 -3.730
RESID 148 (G): CA 47.260 47.260 45.521 1.739
RESID 148 (G): H 7.960 7.960 7.937 0.023
RESID 149 (L): N 128.060 128.060 123.439 4.621
RESID 149 (L): HA 3.630 3.630 3.168 0.462
RESID 149 (L): CA 57.350 57.350 57.106 0.244
RESID 149 (L): CB 41.200 41.200 41.307 -0.107
RESID 149 (L): H 7.620 7.620 8.454 -0.834
RESID 150 (H): N 120.730 120.730 118.666 2.064
RESID 150 (H): HA 4.170 4.170 4.081 0.089
RESID 150 (H): CA 62.380 62.380 61.587 0.793
RESID 150 (H): CB 30.510 30.510 29.832 0.678
RESID 150 (H): H 8.430 8.430 8.476 -0.046
RESID 151 (D): N 118.170 118.170 119.748 -1.578
RESID 151 (D): HA 4.420 4.420 4.391 0.029
RESID 151 (D): CA 57.810 57.810 58.020 -0.210
RESID 151 (D): CB 40.030 40.030 40.635 -0.605
RESID 151 (D): H 7.820 7.820 8.269 -0.449
RESID 152 (W): N 122.780 122.780 121.712 1.068
RESID 152 (W): HA 4.110 4.110 4.369 -0.259
RESID 152 (W): CA 62.610 62.610 61.386 1.224
RESID 152 (W): CB 29.790 29.790 30.273 -0.483
RESID 152 (W): H 7.900 7.900 7.783 0.117
RESID 153 (V): N 119.460 119.460 116.809 2.651
RESID 153 (V): HA 3.350 3.350 3.799 -0.449
RESID 153 (V): CA 66.980 66.980 66.410 0.570
RESID 153 (V): CB 31.900 31.900 31.548 0.352
RESID 153 (V): H 8.560 8.560 8.509 0.051
RESID 154 (D): N 120.500 120.500 121.308 -0.808
RESID 154 (D): HA 4.200 4.200 4.321 -0.121
RESID 154 (D): CA 57.570 57.570 58.444 -0.875
RESID 154 (D): CB 39.860 39.860 40.890 -1.030
RESID 154 (D): H 8.530 8.530 8.807 -0.277
RESID 155 (E): N 120.090 120.090 119.751 0.339
RESID 155 (E): HA 3.930 3.930 3.944 -0.014
RESID 155 (E): CA 59.160 59.160 59.275 -0.115
RESID 155 (E): CB 29.290 29.290 29.318 -0.028
RESID 155 (E): H 7.870 7.870 8.361 -0.491
RESID 156 (R): N 119.230 119.230 119.053 0.177
RESID 156 (R): HA 3.810 3.810 4.014 -0.204
RESID 156 (R): CA 56.990 56.990 57.176 -0.186
RESID 156 (R): CB 29.110 29.110 29.347 -0.237
RESID 156 (R): H 7.660 7.660 7.987 -0.327
RESID 157 (L): N 118.790 118.790 117.484 1.306
RESID 157 (L): HA 4.100 4.100 4.188 -0.088
RESID 157 (L): CA 56.680 56.680 57.671 -0.991
RESID 157 (L): CB 41.690 41.690 40.713 0.977
RESID 157 (L): H 8.470 8.470 8.324 0.146
RESID 158 (A): N 120.760 120.760 123.037 -2.277
RESID 158 (A): HA 4.190 4.190 4.112 0.078
RESID 158 (A): CA 53.280 53.280 54.578 -1.298
RESID 158 (A): CB 18.390 18.390 18.969 -0.579
RESID 158 (A): H 7.490 7.490 7.548 -0.058
RESID 159 (R): N 117.810 117.810 116.582 1.228
RESID 159 (R): HA 4.210 4.210 4.121 0.089
RESID 159 (R): CA 56.780 56.780 56.793 -0.013
RESID 159 (R): CB 30.530 30.530 29.389 1.141
RESID 159 (R): H 7.650 7.650 8.124 -0.474
RESID 160 (N): N 118.560 118.560 118.183 0.377
RESID 160 (N): HA 4.740 4.740 4.458 0.282
RESID 160 (N): CA 53.250 53.250 55.295 -2.045
RESID 160 (N): CB 39.170 39.170 38.945 0.225
RESID 160 (N): H 8.100 8.100 7.900 0.200
RESID 161 (G): N 108.900 108.900 105.628 3.272
RESID 161 (G): CA 44.730 44.730 44.889 -0.159
RESID 161 (G): H 7.980 7.980 7.387 0.593
RESID 162 (P): HA 4.460 4.460 4.545 -0.085
RESID 162 (P): CA 63.450 63.450 62.397 1.053
RESID 162 (P): CB 32.200 32.200 29.783 2.417
N HA C CA CB H
RESID 2 (S): -2.647 0.046 ----- -0.346 0.518 0.272
RESID 3 (D): -5.054 0.105 ----- -0.197 0.370 0.010
RESID 4 (P): ----- -0.233 ----- 0.292 -0.781 -----
RESID 5 (L): 3.436 -0.007 ----- 0.162 0.720 -0.221
RESID 6 (H): 9.265 1.086 ----- -2.422 1.152 1.446
RESID 7 (V): 1.743 -0.468 ----- 0.036 3.362 -0.185
RESID 8 (T): -2.107 0.563 ----- -0.924 1.142 -1.038
RESID 9 (F): -3.111 0.121 ----- -0.020 2.783 -0.123
RESID 10 (V): 1.173 -0.006 ----- -0.396 2.197 -0.508
RESID 11 (C): -2.226 -0.876 ----- 1.110 -1.676 -0.676
RESID 12 (T): ----- 0.877 ----- 1.327 1.852 -----
RESID 13 (G): ----- ----- ----- -0.301 ----- -----
RESID 14 (N): 2.869 -0.461 ----- 0.705 3.410 0.570
RESID 15 (I): -7.540 0.047 ----- 1.889 2.433 -0.963
RESID 16 (C): -3.392 0.378 ----- 0.555 -1.251 -0.291
RESID 18 (S): 5.692 -0.367 ----- -0.386 3.814 2.893
RESID 19 (P): ----- -0.075 ----- -0.022 -2.188 -----
RESID 20 (M): -5.609 -0.171 ----- 0.443 0.868 -1.103
RESID 21 (A): -2.129 -0.389 ----- 0.364 -1.111 -1.010
RESID 22 (E): -3.153 -0.382 ----- -0.125 0.002 0.107
RESID 23 (K): -2.372 -0.122 ----- -0.440 -1.575 0.345
RESID 24 (M): -3.995 0.321 ----- -0.958 3.229 -0.195
RESID 25 (F): 3.023 -0.203 ----- -0.155 2.046 0.733
RESID 26 (A): -4.881 0.187 ----- 0.955 0.498 1.571
RESID 27 (Q): -1.028 0.028 ----- 0.596 0.583 -0.151
RESID 28 (Q): -2.530 0.048 ----- 0.238 -0.767 0.594
RESID 29 (L): -1.015 -0.093 ----- 0.111 0.452 0.082
RESID 30 (R): 3.347 -0.068 ----- 0.701 0.049 0.117
RESID 31 (H): 1.480 0.092 ----- -0.516 0.528 -0.065
RESID 32 (R): -1.560 0.086 ----- -0.172 -0.548 -0.269
RESID 33 (G): -2.374 ----- ----- 1.069 ----- -0.457
RESID 34 (L): 3.247 -0.158 ----- 0.131 0.184 -0.462
RESID 35 (G): 0.019 ----- ----- -0.485 ----- 1.091
RESID 36 (D): -4.203 0.241 ----- -1.888 0.381 0.157
RESID 37 (A): 0.683 0.022 ----- -0.365 0.883 -0.322
RESID 38 (V): -1.689 0.297 ----- -0.256 0.399 -0.640
RESID 39 (R): 1.342 0.040 ----- 1.254 1.240 1.603
RESID 40 (V): 2.715 0.894 ----- -0.642 -0.239 0.139
RESID 41 (T): -0.863 0.064 ----- 0.958 2.377 -0.172
RESID 42 (S): -3.304 0.474 ----- 0.164 -0.792 -0.581
RESID 43 (A): -0.865 -0.891 ----- -0.553 -1.364 -0.351
RESID 44 (G): -2.747 ----- ----- -1.476 ----- 0.518
RESID 45 (T): -3.227 -0.033 ----- -0.234 -0.707 0.621
RESID 46 (G): 1.932 ----- ----- -0.174 ----- 0.656
RESID 47 (N): -4.380 0.119 ----- -2.467 2.017 -0.086
RESID 48 (W): -4.237 -0.536 ----- 0.609 -0.588 -1.677
RESID 49 (H): -3.538 0.092 ----- -1.442 1.595 0.082
RESID 50 (V): -1.327 -0.498 ----- 1.053 -0.267 -0.474
RESID 51 (G): -0.964 ----- ----- -0.148 ----- 0.261
RESID 52 (S): 0.845 0.007 ----- 1.289 -0.537 0.515
RESID 53 (C): 0.766 -0.484 ----- 1.603 -3.219 -0.221
RESID 54 (A): -5.731 -0.088 ----- -0.422 -2.525 -0.151
RESID 55 (D): -2.166 -0.100 ----- 0.270 3.081 -0.089
RESID 56 (E): 0.899 0.232 ----- 0.413 0.210 0.379
RESID 57 (R): 2.816 0.331 ----- -0.187 -1.763 0.297
RESID 58 (A): -0.718 0.051 ----- 0.397 0.317 -0.911
RESID 59 (A): -2.758 -0.056 ----- -0.248 -0.252 -0.004
RESID 60 (G): -2.479 ----- ----- 0.332 ----- 0.177
RESID 61 (V): -0.541 0.235 ----- -0.675 0.147 -0.342
RESID 62 (L): 1.496 -0.195 ----- 0.664 0.197 -0.400
RESID 63 (R): 0.334 -0.123 ----- 0.542 0.815 0.208
RESID 64 (A): 1.306 -0.101 ----- 0.619 -0.263 0.211
RESID 65 (H): -2.371 -0.012 ----- -0.629 0.098 -0.361
RESID 66 (G): 1.405 ----- ----- 1.217 ----- 0.067
RESID 67 (Y): -1.603 -0.043 ----- 0.920 0.915 0.039
RESID 68 (P): ----- 0.071 ----- -0.362 0.352 -----
RESID 69 (T): -6.181 -0.130 ----- -0.107 1.195 -0.159
RESID 70 (D): 0.548 -0.328 ----- 1.575 -1.175 0.165
RESID 71 (H): -0.813 -0.073 ----- 1.127 3.066 0.023
RESID 72 (R): 0.096 -0.722 ----- 0.410 0.260 -0.957
RESID 73 (A): -1.486 0.490 ----- -0.731 -1.037 0.975
RESID 74 (A): 1.039 0.027 ----- 0.534 1.754 1.095
RESID 75 (Q): 3.716 0.369 ----- -0.443 -1.047 0.423
RESID 76 (V): 1.981 -0.150 ----- -0.183 1.780 0.616
RESID 77 (G): 6.028 ----- ----- -0.484 ----- 2.811
RESID 78 (T): -1.037 -0.253 ----- -1.433 0.113 0.137
RESID 79 (E): 0.120 -0.002 ----- 0.005 0.517 0.188
RESID 80 (H): 1.161 -0.320 ----- 1.562 0.786 -0.439
RESID 81 (L): -6.272 -0.189 ----- -0.421 -0.691 -0.789
RESID 82 (A): 1.350 0.150 ----- 0.072 0.298 -0.522
RESID 83 (A): 0.881 -0.316 ----- 1.126 -2.203 0.149
RESID 84 (D): -1.108 -0.312 ----- 1.447 0.798 0.138
RESID 85 (L): -3.377 -0.788 ----- 1.281 0.514 -0.851
RESID 86 (L): 0.569 -0.289 ----- 1.576 -0.526 -0.247
RESID 87 (V): -4.577 -0.341 ----- -1.913 -1.078 -0.013
RESID 88 (A): -1.148 -0.329 ----- -0.577 -0.299 -0.436
RESID 89 (L): 9.534 -0.256 ----- 0.300 -3.727 0.021
RESID 90 (D): 10.035 0.040 ----- -0.227 0.545 3.939
RESID 91 (R): -3.924 0.110 ----- -0.446 0.638 0.099
RESID 92 (N): 2.239 -0.099 ----- 0.235 -1.147 -0.000
RESID 93 (H): 1.033 0.013 ----- 0.238 1.673 -1.148
RESID 94 (A): -2.885 -0.220 ----- 0.033 -0.359 -0.864
RESID 95 (R): -2.134 -0.135 ----- 0.187 0.170 -0.063
RESID 96 (L): 0.991 0.107 ----- 0.143 -0.375 -0.024
RESID 97 (L): 0.041 0.070 ----- 0.066 0.691 0.013
RESID 98 (R): -0.379 0.396 ----- -0.648 -0.992 -0.156
RESID 99 (Q): 2.669 -0.123 ----- 0.515 0.111 0.004
RESID 100 (L): 1.860 0.067 ----- 0.180 0.077 -0.132
RESID 101 (G): 1.580 ----- ----- 0.434 ----- 0.229
RESID 102 (V): 2.439 -0.380 ----- 0.822 -1.550 -0.329
RESID 103 (E): 14.882 -0.236 ----- 1.459 -3.450 1.302
RESID 104 (A): 2.385 -0.496 ----- 0.736 -0.633 -0.130
RESID 105 (A): -4.861 -0.053 ----- -0.702 0.434 -0.043
RESID 106 (R): 0.282 -0.370 ----- -0.479 0.800 0.115
RESID 107 (V): -3.459 0.789 ----- -1.581 1.331 -0.944
RESID 108 (R): -3.724 0.031 ----- -1.537 0.741 -0.797
RESID 109 (M): -2.211 -0.011 ----- -0.651 -1.554 0.378
RESID 110 (L): 1.776 -0.379 ----- 0.697 -0.867 0.260
RESID 111 (R): -4.662 -0.117 ----- 1.037 -1.138 0.253
RESID 112 (S): 0.242 -0.022 ----- 1.202 0.724 0.037
RESID 113 (F): 0.028 -0.117 ----- 0.554 0.242 -0.053
RESID 114 (D): -0.768 0.106 ----- -1.422 1.049 -0.130
RESID 115 (P): ----- 0.112 ----- 0.205 0.184 -----
RESID 116 (R): 2.101 -0.195 ----- 0.884 -0.690 -0.275
RESID 117 (S): 0.032 -0.329 ----- 1.768 1.866 0.348
RESID 118 (G): -4.438 ----- ----- -1.490 ----- -0.586
RESID 119 (T): ----- -0.493 ----- 0.420 -1.968 -----
RESID 120 (H): ----- -0.302 ----- 1.992 -1.250 -----
RESID 121 (A): 0.905 -0.146 ----- 0.119 -2.037 -0.331
RESID 122 (L): -2.160 -0.062 ----- -0.211 2.288 -0.585
RESID 123 (D): 5.164 -0.029 ----- 1.963 -0.935 1.061
RESID 124 (V): -0.718 0.132 ----- -1.183 -2.370 -0.150
RESID 125 (E): 11.510 -0.444 ----- 2.305 -2.529 1.113
RESID 126 (D): 2.111 -0.689 ----- -1.707 0.266 0.284
RESID 127 (P): ----- 0.149 ----- -0.189 -1.711 -----
RESID 128 (Y): 1.947 -0.466 ----- 3.521 0.165 0.099
RESID 129 (Y): -1.119 -0.122 ----- 1.639 -2.271 1.251
RESID 130 (G): 1.861 ----- ----- -1.135 ----- -0.435
RESID 131 (D): 1.944 0.194 ----- -0.099 0.118 1.456
RESID 132 (H): ----- 1.387 ----- 2.431 0.197 -----
RESID 133 (S): 2.889 0.126 ----- 1.478 -0.731 0.142
RESID 134 (D): 1.752 0.131 ----- 1.168 0.196 0.303
RESID 135 (F): 2.410 -0.615 ----- 3.021 1.314 0.818
RESID 136 (E): 1.312 -0.025 ----- 0.292 -0.242 0.289
RESID 137 (E): -0.040 0.211 ----- -0.198 -0.617 -0.267
RESID 138 (V): 0.147 -0.295 ----- 0.315 -0.137 -0.136
RESID 139 (F): -1.573 -0.397 ----- 0.861 0.427 0.215
RESID 140 (A): -0.825 -0.002 ----- 0.290 -0.138 0.182
RESID 141 (V): -0.520 0.228 ----- -0.893 0.319 0.516
RESID 142 (I): 1.669 -0.040 ----- 0.501 -0.404 0.048
RESID 143 (E): 0.673 -0.239 ----- 0.633 0.914 0.708
RESID 144 (S): -2.979 -0.038 ----- 0.599 0.140 0.005
RESID 145 (A): -1.165 -0.179 ----- -0.592 2.428 -0.144
RESID 146 (L): -5.631 0.070 ----- -0.465 0.055 -0.821
RESID 147 (P): ----- 0.093 ----- 3.325 0.203 -----
RESID 148 (G): -3.730 ----- ----- 1.739 ----- 0.023
RESID 149 (L): 4.621 0.462 ----- 0.244 -0.107 -0.834
RESID 150 (H): 2.064 0.089 ----- 0.793 0.678 -0.046
RESID 151 (D): -1.578 0.029 ----- -0.210 -0.605 -0.449
RESID 152 (W): 1.068 -0.259 ----- 1.224 -0.483 0.117
RESID 153 (V): 2.651 -0.449 ----- 0.570 0.352 0.051
RESID 154 (D): -0.808 -0.121 ----- -0.875 -1.030 -0.277
RESID 155 (E): 0.339 -0.014 ----- -0.115 -0.028 -0.491
RESID 156 (R): 0.177 -0.204 ----- -0.186 -0.237 -0.327
RESID 157 (L): 1.306 -0.088 ----- -0.991 0.977 0.146
RESID 158 (A): -2.277 0.078 ----- -1.298 -0.579 -0.058
RESID 159 (R): 1.228 0.089 ----- -0.013 1.141 -0.474
RESID 160 (N): 0.377 0.282 ----- -2.045 0.225 0.200
RESID 161 (G): 3.272 ----- ----- -0.159 ----- 0.593
RESID 162 (P): ----- -0.085 ----- 1.053 2.417 -----
DATA CS_STAT_INFO N RMS: 3.351 ppm Count: 149 Average Difference: 0.107 +/- 3.360 ppm
DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 175 Average Difference: 0.029 +/- 0.378 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 161 Average Difference: -0.197 +/- 1.033 ppm
DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 147 Average Difference: -0.135 +/- 1.393 ppm
DATA CS_STAT_INFO HN RMS: 0.723 ppm Count: 149 Average Difference: -0.057 +/- 0.723 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 122.553 -2.703
RESID 1 (M): HA 4.500 4.500 4.746 -0.246
RESID 1 (M): CA 55.450 55.450 55.562 -0.112
RESID 1 (M): CB 33.170 33.170 33.106 0.064
RESID 1 (M): H 8.140 8.140 8.405 -0.265
RESID 2 (S): N 117.000 117.000 117.108 -0.108
RESID 2 (S): HA 4.430 4.430 4.710 -0.280
RESID 2 (S): CA 58.320 58.320 57.602 0.717
RESID 2 (S): CB 63.990 63.990 65.262 -1.272
RESID 2 (S): H 8.340 8.340 8.405 -0.065
RESID 3 (D): N 123.200 123.200 119.751 3.449
RESID 3 (D): HA 4.860 4.860 4.916 -0.056
RESID 3 (D): CA 52.880 52.880 52.541 0.339
RESID 3 (D): CB 40.800 40.800 41.076 -0.276
RESID 3 (D): H 8.260 8.260 8.165 0.095
RESID 4 (P): HA 4.400 4.400 4.493 -0.093
RESID 4 (P): CA 62.820 62.820 62.636 0.184
RESID 4 (P): CB 31.910 31.910 32.567 -0.657
RESID 5 (L): N 123.160 123.160 121.158 2.002
RESID 5 (L): HA 4.390 4.390 4.380 0.010
RESID 5 (L): CA 55.280 55.280 55.142 0.138
RESID 5 (L): CB 44.350 44.350 43.661 0.689
RESID 5 (L): H 7.670 7.670 8.342 -0.672
RESID 6 (H): N 127.160 127.160 117.296 9.864
RESID 6 (H): HA 6.030 6.030 5.095 0.935
RESID 6 (H): CA 52.900 52.900 55.097 -2.197
RESID 6 (H): CB 32.130 32.130 31.276 0.854
RESID 6 (H): H 10.080 10.080 8.570 1.510
RESID 7 (V): N 128.620 128.620 128.435 0.185
RESID 7 (V): HA 4.500 4.500 4.992 -0.492
RESID 7 (V): CA 60.800 60.800 61.096 -0.296
RESID 7 (V): CB 34.800 34.800 32.486 2.314
RESID 7 (V): H 8.930 8.930 9.124 -0.194
RESID 8 (T): N 121.530 121.530 122.995 -1.465
RESID 8 (T): HA 5.270 5.270 4.723 0.547
RESID 8 (T): CA 58.520 58.520 59.399 -0.879
RESID 8 (T): CB 70.750 70.750 69.591 1.159
RESID 8 (T): H 7.970 7.970 8.917 -0.947
RESID 9 (F): N 125.360 125.360 128.199 -2.839
RESID 9 (F): HA 5.210 5.210 5.071 0.139
RESID 9 (F): CA 56.310 56.310 56.124 0.186
RESID 9 (F): CB 42.830 42.830 39.555 3.275
RESID 9 (F): H 8.180 8.180 8.124 0.056
RESID 10 (V): N 121.120 121.120 122.013 -0.893
RESID 10 (V): HA 5.360 5.360 5.279 0.081
RESID 10 (V): CA 60.420 60.420 60.803 -0.383
RESID 10 (V): CB 35.550 35.550 33.643 1.907
RESID 10 (V): H 8.710 8.710 9.199 -0.489
RESID 11 (C): N 123.270 123.270 126.012 -2.742
RESID 11 (C): HA 3.260 3.260 4.255 -0.995
RESID 11 (C): CA 57.630 57.630 56.531 1.099
RESID 11 (C): CB 30.350 30.350 31.952 -1.602
RESID 11 (C): H 7.940 7.940 8.616 -0.676
RESID 12 (T): HA 5.010 5.010 3.965 1.045
RESID 12 (T): CA 64.870 64.870 63.083 1.787
RESID 12 (T): CB 69.180 69.180 67.079 2.101
RESID 13 (G): CA 44.960 44.960 45.017 -0.057
RESID 14 (N): N 119.960 119.960 116.835 3.125
RESID 14 (N): HA 3.930 3.930 4.335 -0.405
RESID 14 (N): CA 54.870 54.870 53.999 0.871
RESID 14 (N): CB 40.670 40.670 38.173 2.497
RESID 14 (N): H 9.280 9.280 8.606 0.674
RESID 15 (I): N 101.060 101.060 110.774 -9.714
RESID 15 (I): HA 4.680 4.680 4.828 -0.148
RESID 15 (I): CA 62.790 62.790 61.473 1.317
RESID 15 (I): CB 42.140 42.140 38.142 3.998
RESID 15 (I): H 7.100 7.100 7.900 -0.800
RESID 16 (C): N 116.020 116.020 118.946 -2.926
RESID 16 (C): HA 4.940 4.940 5.194 -0.254
RESID 16 (C): CA 60.060 60.060 58.636 1.424
RESID 16 (C): CB 28.950 28.950 28.076 0.874
RESID 16 (C): H 7.700 7.700 7.806 -0.106
RESID 18 (S): N 122.340 122.340 114.782 7.558
RESID 18 (S): HA 3.810 3.810 4.164 -0.354
RESID 18 (S): CA 62.710 62.710 63.527 -0.817
RESID 18 (S): CB 64.860 64.860 60.919 3.941
RESID 18 (S): H 11.420 11.420 8.479 2.941
RESID 19 (P): HA 3.970 3.970 4.065 -0.095
RESID 19 (P): CA 65.030 65.030 65.017 0.013
RESID 19 (P): CB 28.690 28.690 30.834 -2.144
RESID 20 (M): N 112.430 112.430 117.949 -5.519
RESID 20 (M): HA 3.730 3.730 3.881 -0.151
RESID 20 (M): CA 60.160 60.160 59.703 0.457
RESID 20 (M): CB 33.040 33.040 32.104 0.936
RESID 20 (M): H 6.310 6.310 7.437 -1.127
RESID 21 (A): N 117.800 117.800 119.568 -1.768
RESID 21 (A): HA 3.400 3.400 3.812 -0.412
RESID 21 (A): CA 54.990 54.990 54.321 0.669
RESID 21 (A): CB 16.490 16.490 17.690 -1.200
RESID 21 (A): H 6.550 6.550 7.392 -0.842
RESID 22 (E): N 115.520 115.520 118.883 -3.363
RESID 22 (E): HA 3.680 3.680 4.144 -0.464
RESID 22 (E): CA 59.550 59.550 59.758 -0.208
RESID 22 (E): CB 29.790 29.790 29.850 -0.060
RESID 22 (E): H 7.800 7.800 7.800 -0.000
RESID 23 (K): N 114.220 114.220 116.153 -1.933
RESID 23 (K): HA 4.000 4.000 4.203 -0.203
RESID 23 (K): CA 57.760 57.760 58.006 -0.246
RESID 23 (K): CB 30.800 30.800 32.367 -1.567
RESID 23 (K): H 8.040 8.040 7.528 0.512
RESID 24 (M): N 115.250 115.250 119.847 -4.597
RESID 24 (M): HA 3.950 3.950 3.707 0.243
RESID 24 (M): CA 57.980 57.980 58.980 -1.000
RESID 24 (M): CB 35.500 35.500 32.280 3.220
RESID 24 (M): H 7.610 7.610 7.532 0.078
RESID 25 (F): N 119.090 119.090 116.268 2.822
RESID 25 (F): HA 4.340 4.340 4.879 -0.539
RESID 25 (F): CA 60.030 60.030 60.286 -0.256
RESID 25 (F): CB 39.460 39.460 37.518 1.942
RESID 25 (F): H 8.560 8.560 7.809 0.751
RESID 26 (A): N 117.830 117.830 122.362 -4.532
RESID 26 (A): HA 3.930 3.930 3.745 0.185
RESID 26 (A): CA 56.060 56.060 55.154 0.906
RESID 26 (A): CB 18.410 18.410 17.827 0.583
RESID 26 (A): H 8.800 8.800 7.174 1.626
RESID 27 (Q): N 117.550 117.550 118.238 -0.688
RESID 27 (Q): HA 4.050 4.050 4.066 -0.016
RESID 27 (Q): CA 59.610 59.610 58.915 0.695
RESID 27 (Q): CB 28.450 28.450 28.115 0.335
RESID 27 (Q): H 7.690 7.690 7.821 -0.131
RESID 28 (Q): N 117.530 117.530 119.723 -2.193
RESID 28 (Q): HA 4.140 4.140 4.066 0.074
RESID 28 (Q): CA 59.180 59.180 58.739 0.441
RESID 28 (Q): CB 28.110 28.110 28.897 -0.787
RESID 28 (Q): H 8.210 8.210 7.644 0.566
RESID 29 (L): N 119.330 119.330 120.019 -0.689
RESID 29 (L): HA 3.930 3.930 3.993 -0.063
RESID 29 (L): CA 58.080 58.080 58.212 -0.132
RESID 29 (L): CB 41.900 41.900 41.460 0.440
RESID 29 (L): H 8.540 8.540 8.409 0.131
RESID 30 (R): N 120.880 120.880 118.130 2.750
RESID 30 (R): HA 3.970 3.970 4.073 -0.103
RESID 30 (R): CA 59.790 59.790 58.997 0.793
RESID 30 (R): CB 29.520 29.520 29.212 0.308
RESID 30 (R): H 8.050 8.050 7.880 0.170
RESID 31 (H): N 119.770 119.770 119.071 0.699
RESID 31 (H): HA 4.550 4.550 4.420 0.130
RESID 31 (H): CA 58.080 58.080 58.894 -0.814
RESID 31 (H): CB 30.710 30.710 30.277 0.433
RESID 31 (H): H 8.440 8.440 8.310 0.130
RESID 32 (R): N 115.430 115.430 117.251 -1.821
RESID 32 (R): HA 4.590 4.590 4.486 0.104
RESID 32 (R): CA 55.970 55.970 56.204 -0.234
RESID 32 (R): CB 31.220 31.220 31.835 -0.615
RESID 32 (R): H 7.500 7.500 7.926 -0.426
RESID 33 (G): N 106.730 106.730 108.976 -2.246
RESID 33 (G): CA 46.200 46.200 45.063 1.137
RESID 33 (G): H 7.750 7.750 8.346 -0.596
RESID 34 (L): N 119.980 119.980 117.576 2.404
RESID 34 (L): HA 4.680 4.680 4.856 -0.176
RESID 34 (L): CA 54.150 54.150 53.718 0.432
RESID 34 (L): CB 43.190 43.190 42.514 0.676
RESID 34 (L): H 7.980 7.980 8.498 -0.518
RESID 35 (G): N 108.660 108.660 109.076 -0.416
RESID 35 (G): CA 47.100 47.100 47.671 -0.571
RESID 35 (G): H 8.830 8.830 7.918 0.912
RESID 36 (D): N 115.360 115.360 118.057 -2.697
RESID 36 (D): HA 4.770 4.770 4.571 0.199
RESID 36 (D): CA 54.390 54.390 55.238 -0.848
RESID 36 (D): CB 41.170 41.170 40.937 0.233
RESID 36 (D): H 8.300 8.300 8.385 -0.085
RESID 37 (A): N 121.460 121.460 120.454 1.006
RESID 37 (A): HA 4.310 4.310 4.352 -0.042
RESID 37 (A): CA 52.950 52.950 53.319 -0.369
RESID 37 (A): CB 20.850 20.850 20.214 0.636
RESID 37 (A): H 7.380 7.380 7.266 0.114
RESID 38 (V): N 115.660 115.660 117.698 -2.038
RESID 38 (V): HA 4.800 4.800 4.452 0.348
RESID 38 (V): CA 60.040 60.040 60.496 -0.456
RESID 38 (V): CB 35.190 35.190 33.824 1.366
RESID 38 (V): H 7.100 7.100 8.069 -0.969
RESID 39 (R): N 129.230 129.230 126.437 2.793
RESID 39 (R): HA 4.540 4.540 4.552 -0.012
RESID 39 (R): CA 54.710 54.710 53.180 1.530
RESID 39 (R): CB 32.320 32.320 30.853 1.467
RESID 39 (R): H 9.730 9.730 8.191 1.539
RESID 40 (V): N 126.240 126.240 124.642 1.598
RESID 40 (V): HA 5.690 5.690 4.705 0.985
RESID 40 (V): CA 60.560 60.560 61.070 -0.510
RESID 40 (V): CB 33.940 33.940 33.927 0.013
RESID 40 (V): H 8.610 8.610 8.589 0.021
RESID 41 (T): N 117.310 117.310 119.054 -1.744
RESID 41 (T): HA 4.890 4.890 4.778 0.112
RESID 41 (T): CA 60.300 60.300 59.316 0.984
RESID 41 (T): CB 73.890 73.890 71.879 2.011
RESID 41 (T): H 8.870 8.870 9.009 -0.139
RESID 42 (S): N 109.960 109.960 113.304 -3.344
RESID 42 (S): HA 5.720 5.720 4.889 0.831
RESID 42 (S): CA 58.090 58.090 57.767 0.323
RESID 42 (S): CB 65.870 65.870 66.360 -0.490
RESID 42 (S): H 8.060 8.060 8.550 -0.490
RESID 43 (A): N 119.200 119.200 119.741 -0.541
RESID 43 (A): HA 4.260 4.260 5.413 -1.153
RESID 43 (A): CA 51.180 51.180 51.736 -0.556
RESID 43 (A): CB 20.830 20.830 22.062 -1.232
RESID 43 (A): H 8.710 8.710 9.049 -0.339
RESID 44 (G): N 104.090 104.090 106.580 -2.490
RESID 44 (G): CA 42.540 42.540 44.028 -1.488
RESID 44 (G): H 8.670 8.670 8.220 0.450
RESID 45 (T): N 114.060 114.060 117.107 -3.047
RESID 45 (T): HA 4.080 4.080 4.100 -0.020
RESID 45 (T): CA 64.680 64.680 64.928 -0.248
RESID 45 (T): CB 67.880 67.880 68.568 -0.688
RESID 45 (T): H 9.120 9.120 8.482 0.637
RESID 46 (G): N 110.380 110.380 108.454 1.926
RESID 46 (G): CA 43.830 43.830 44.025 -0.195
RESID 46 (G): H 8.930 8.930 8.292 0.638
RESID 47 (N): N 113.440 113.440 117.334 -3.894
RESID 47 (N): HA 4.490 4.490 4.364 0.126
RESID 47 (N): CA 51.760 51.760 54.358 -2.598
RESID 47 (N): CB 38.850 38.850 36.777 2.073
RESID 47 (N): H 7.600 7.600 7.696 -0.096
RESID 48 (W): N 117.300 117.300 121.348 -4.048
RESID 48 (W): HA 3.900 3.900 4.424 -0.524
RESID 48 (W): CA 60.860 60.860 60.232 0.628
RESID 48 (W): CB 28.520 28.520 29.070 -0.550
RESID 48 (W): H 6.920 6.920 8.642 -1.722
RESID 49 (H): N 111.590 111.590 114.865 -3.275
RESID 49 (H): HA 4.880 4.880 4.829 0.051
RESID 49 (H): CA 53.860 53.860 55.222 -1.362
RESID 49 (H): CB 31.040 31.040 29.724 1.316
RESID 49 (H): H 8.620 8.620 8.535 0.085
RESID 50 (V): N 119.010 119.010 120.066 -1.056
RESID 50 (V): HA 3.200 3.200 3.582 -0.382
RESID 50 (V): CA 65.680 65.680 64.547 1.133
RESID 50 (V): CB 31.390 31.390 31.685 -0.295
RESID 50 (V): H 6.880 6.880 7.371 -0.491
RESID 51 (G): N 115.450 115.450 116.539 -1.089
RESID 51 (G): CA 44.940 44.940 45.621 -0.681
RESID 51 (G): H 9.120 9.120 8.963 0.157
RESID 52 (S): N 116.620 116.620 115.713 0.907
RESID 52 (S): HA 4.610 4.610 4.725 -0.115
RESID 52 (S): CA 59.310 59.310 57.860 1.450
RESID 52 (S): CB 64.630 64.630 65.058 -0.428
RESID 52 (S): H 8.430 8.430 8.098 0.332
RESID 53 (C): N 118.690 118.690 117.863 0.827
RESID 53 (C): HA 5.100 5.100 5.196 -0.096
RESID 53 (C): CA 57.670 57.670 56.142 1.528
RESID 53 (C): CB 28.350 28.350 31.320 -2.970
RESID 53 (C): H 8.170 8.170 8.422 -0.252
RESID 54 (A): N 118.580 118.580 124.464 -5.884
RESID 54 (A): HA 4.120 4.120 4.191 -0.071
RESID 54 (A): CA 52.640 52.640 52.821 -0.181
RESID 54 (A): CB 16.630 16.630 19.233 -2.603
RESID 54 (A): H 8.420 8.420 8.598 -0.178
RESID 55 (D): N 121.500 121.500 122.581 -1.081
RESID 55 (D): HA 4.340 4.340 4.460 -0.120
RESID 55 (D): CA 55.050 55.050 54.125 0.925
RESID 55 (D): CB 46.060 46.060 41.912 4.148
RESID 55 (D): H 8.470 8.470 7.968 0.502
RESID 56 (E): N 127.840 127.840 123.917 3.923
RESID 56 (E): HA 4.040 4.040 3.747 0.293
RESID 56 (E): CA 59.640 59.640 59.785 -0.145
RESID 56 (E): CB 29.500 29.500 29.205 0.295
RESID 56 (E): H 9.230 9.230 8.907 0.323
RESID 57 (R): N 120.820 120.820 118.408 2.412
RESID 57 (R): HA 3.810 3.810 3.698 0.112
RESID 57 (R): CA 58.150 58.150 57.912 0.238
RESID 57 (R): CB 27.270 27.270 29.387 -2.117
RESID 57 (R): H 9.220 9.220 8.183 1.037
RESID 58 (A): N 121.590 121.590 122.332 -0.742
RESID 58 (A): HA 4.160 4.160 4.116 0.044
RESID 58 (A): CA 54.780 54.780 54.463 0.317
RESID 58 (A): CB 18.490 18.490 18.389 0.101
RESID 58 (A): H 6.680 6.680 8.083 -1.403
RESID 59 (A): N 118.970 118.970 121.581 -2.611
RESID 59 (A): HA 3.860 3.860 3.948 -0.088
RESID 59 (A): CA 55.020 55.020 55.150 -0.130
RESID 59 (A): CB 18.070 18.070 18.412 -0.342
RESID 59 (A): H 8.540 8.540 8.514 0.026
RESID 60 (G): N 104.160 104.160 106.490 -2.330
RESID 60 (G): CA 47.270 47.270 46.787 0.483
RESID 60 (G): H 8.210 8.210 8.094 0.116
RESID 61 (V): N 122.820 122.820 123.327 -0.507
RESID 61 (V): HA 3.850 3.850 3.671 0.179
RESID 61 (V): CA 66.250 66.250 66.438 -0.188
RESID 61 (V): CB 31.890 31.890 31.975 -0.085
RESID 61 (V): H 7.310 7.310 7.377 -0.067
RESID 62 (L): N 120.310 120.310 118.709 1.601
RESID 62 (L): HA 3.980 3.980 4.148 -0.168
RESID 62 (L): CA 58.950 58.950 58.291 0.659
RESID 62 (L): CB 41.500 41.500 41.424 0.076
RESID 62 (L): H 8.090 8.090 8.378 -0.288
RESID 63 (R): N 119.440 119.440 119.133 0.307
RESID 63 (R): HA 4.180 4.180 4.393 -0.213
RESID 63 (R): CA 59.450 59.450 58.765 0.685
RESID 63 (R): CB 30.380 30.380 29.684 0.696
RESID 63 (R): H 8.740 8.740 8.599 0.141
RESID 64 (A): N 122.560 122.560 121.874 0.686
RESID 64 (A): HA 4.030 4.030 4.112 -0.082
RESID 64 (A): CA 54.540 54.540 54.054 0.486
RESID 64 (A): CB 18.080 18.080 18.337 -0.257
RESID 64 (A): H 7.910 7.910 7.802 0.108
RESID 65 (H): N 112.690 112.690 114.600 -1.910
RESID 65 (H): HA 4.640 4.640 4.659 -0.019
RESID 65 (H): CA 55.500 55.500 56.174 -0.674
RESID 65 (H): CB 30.320 30.320 30.475 -0.155
RESID 65 (H): H 7.410 7.410 7.890 -0.480
RESID 66 (G): N 107.440 107.440 107.643 -0.203
RESID 66 (G): CA 46.360 46.360 45.026 1.334
RESID 66 (G): H 7.850 7.850 7.803 0.047
RESID 67 (Y): N 119.940 119.940 120.834 -0.894
RESID 67 (Y): HA 4.800 4.800 4.755 0.045
RESID 67 (Y): CA 57.100 57.100 56.588 0.512
RESID 67 (Y): CB 39.860 39.860 38.857 1.003
RESID 67 (Y): H 8.380 8.380 8.308 0.072
RESID 68 (P): HA 4.560 4.560 4.515 0.045
RESID 68 (P): CA 62.600 62.600 62.919 -0.319
RESID 68 (P): CB 32.810 32.810 32.486 0.325
RESID 69 (T): N 100.660 100.660 107.925 -7.265
RESID 69 (T): HA 4.300 4.300 4.416 -0.116
RESID 69 (T): CA 61.250 61.250 61.247 0.003
RESID 69 (T): CB 70.740 70.740 69.484 1.256
RESID 69 (T): H 7.860 7.860 8.085 -0.225
RESID 70 (D): N 122.880 122.880 122.959 -0.079
RESID 70 (D): HA 4.410 4.410 4.687 -0.277
RESID 70 (D): CA 55.870 55.870 54.745 1.125
RESID 70 (D): CB 40.970 40.970 41.386 -0.416
RESID 70 (D): H 7.940 7.940 7.822 0.118
RESID 71 (H): N 121.720 121.720 124.022 -2.302
RESID 71 (H): HA 4.700 4.700 4.794 -0.094
RESID 71 (H): CA 57.390 57.390 56.548 0.842
RESID 71 (H): CB 35.340 35.340 32.958 2.382
RESID 71 (H): H 8.000 8.000 8.023 -0.023
RESID 72 (R): N 125.760 125.760 125.436 0.324
RESID 72 (R): HA 4.290 4.290 4.962 -0.672
RESID 72 (R): CA 54.430 54.430 54.423 0.007
RESID 72 (R): CB 32.310 32.310 32.086 0.224
RESID 72 (R): H 7.230 7.230 8.019 -0.789
RESID 73 (A): N 127.970 127.970 129.420 -1.450
RESID 73 (A): HA 4.630 4.630 4.698 -0.068
RESID 73 (A): CA 52.180 52.180 52.345 -0.165
RESID 73 (A): CB 18.900 18.900 20.062 -1.162
RESID 73 (A): H 9.090 9.090 8.335 0.755
RESID 74 (A): N 126.090 126.090 125.345 0.745
RESID 74 (A): HA 4.790 4.790 4.781 0.009
RESID 74 (A): CA 50.970 50.970 50.493 0.477
RESID 74 (A): CB 23.620 23.620 22.151 1.469
RESID 74 (A): H 9.410 9.410 9.728 -0.318
RESID 75 (Q): N 123.260 123.260 120.851 2.409
RESID 75 (Q): HA 4.950 4.950 4.570 0.380
RESID 75 (Q): CA 53.550 53.550 54.056 -0.506
RESID 75 (Q): CB 30.050 30.050 30.751 -0.701
RESID 75 (Q): H 8.800 8.800 8.431 0.369
RESID 76 (V): N 125.510 125.510 123.605 1.905
RESID 76 (V): HA 3.300 3.300 3.298 0.002
RESID 76 (V): CA 63.580 63.580 63.353 0.227
RESID 76 (V): CB 32.490 32.490 30.753 1.737
RESID 76 (V): H 8.550 8.550 7.941 0.609
RESID 77 (G): N 121.850 121.850 116.204 5.646
RESID 77 (G): CA 43.840 43.840 44.030 -0.190
RESID 77 (G): H 10.930 10.930 8.205 2.725
RESID 78 (T): N 115.210 115.210 116.219 -1.009
RESID 78 (T): HA 3.700 3.700 3.924 -0.224
RESID 78 (T): CA 66.440 66.440 67.653 -1.213
RESID 78 (T): CB 68.770 68.770 68.827 -0.057
RESID 78 (T): H 8.540 8.540 8.419 0.121
RESID 79 (E): N 119.360 119.360 119.357 0.003
RESID 79 (E): HA 3.960 3.960 4.030 -0.070
RESID 79 (E): CA 59.030 59.030 59.015 0.015
RESID 79 (E): CB 29.060 29.060 28.528 0.532
RESID 79 (E): H 9.110 9.110 8.923 0.187
RESID 80 (H): N 118.380 118.380 117.278 1.102
RESID 80 (H): HA 3.940 3.940 4.233 -0.293
RESID 80 (H): CA 60.420 60.420 58.968 1.452
RESID 80 (H): CB 30.930 30.930 30.120 0.810
RESID 80 (H): H 7.040 7.040 7.482 -0.442
RESID 81 (L): N 114.010 114.010 119.547 -5.537
RESID 81 (L): HA 3.900 3.900 4.067 -0.167
RESID 81 (L): CA 56.680 56.680 56.901 -0.221
RESID 81 (L): CB 40.730 40.730 41.562 -0.832
RESID 81 (L): H 7.850 7.850 8.256 -0.406
RESID 82 (A): N 119.050 119.050 118.243 0.807
RESID 82 (A): HA 4.390 4.390 4.349 0.041
RESID 82 (A): CA 51.200 51.200 51.744 -0.544
RESID 82 (A): CB 19.180 19.180 18.727 0.453
RESID 82 (A): H 6.950 6.950 7.358 -0.408
RESID 83 (A): N 122.500 122.500 122.227 0.273
RESID 83 (A): HA 3.760 3.760 4.189 -0.429
RESID 83 (A): CA 53.350 53.350 51.536 1.814
RESID 83 (A): CB 17.320 17.320 19.403 -2.083
RESID 83 (A): H 7.280 7.280 7.320 -0.040
RESID 84 (D): N 118.740 118.740 120.374 -1.634
RESID 84 (D): HA 4.410 4.410 4.722 -0.312
RESID 84 (D): CA 57.640 57.640 56.254 1.386
RESID 84 (D): CB 42.900 42.900 42.243 0.657
RESID 84 (D): H 8.440 8.440 8.371 0.069
RESID 85 (L): N 115.180 115.180 118.396 -3.216
RESID 85 (L): HA 4.180 4.180 4.884 -0.704
RESID 85 (L): CA 55.040 55.040 53.890 1.150
RESID 85 (L): CB 45.170 45.170 44.722 0.448
RESID 85 (L): H 7.280 7.280 8.244 -0.964
RESID 86 (L): N 128.140 128.140 127.636 0.504
RESID 86 (L): HA 4.690 4.690 4.911 -0.221
RESID 86 (L): CA 55.380 55.380 53.779 1.601
RESID 86 (L): CB 42.170 42.170 42.425 -0.256
RESID 86 (L): H 8.780 8.780 8.990 -0.210
RESID 87 (V): N 122.630 122.630 127.100 -4.470
RESID 87 (V): HA 4.630 4.630 4.957 -0.327
RESID 87 (V): CA 59.910 59.910 61.342 -1.432
RESID 87 (V): CB 30.840 30.840 30.907 -0.067
RESID 87 (V): H 9.010 9.010 9.024 -0.014
RESID 88 (A): N 129.820 129.820 131.607 -1.787
RESID 88 (A): HA 4.520 4.520 4.894 -0.374
RESID 88 (A): CA 50.780 50.780 51.333 -0.553
RESID 88 (A): CB 20.780 20.780 21.232 -0.452
RESID 88 (A): H 8.590 8.590 9.124 -0.534
RESID 89 (L): N 129.280 129.280 119.749 9.531
RESID 89 (L): HA 4.310 4.310 4.635 -0.325
RESID 89 (L): CA 55.450 55.450 55.114 0.336
RESID 89 (L): CB 38.020 38.020 41.921 -3.901
RESID 89 (L): H 8.570 8.570 8.621 -0.051
RESID 90 (D): N 126.910 126.910 116.270 10.640
RESID 90 (D): HA 4.800 4.800 4.734 0.066
RESID 90 (D): CA 52.950 52.950 52.964 -0.014
RESID 90 (D): CB 43.810 43.810 43.154 0.656
RESID 90 (D): H 11.450 11.450 7.556 3.894
RESID 91 (R): N 116.950 116.950 121.787 -4.837
RESID 91 (R): HA 4.020 4.020 4.043 -0.023
RESID 91 (R): CA 58.830 58.830 58.756 0.074
RESID 91 (R): CB 30.280 30.280 29.785 0.495
RESID 91 (R): H 8.650 8.650 8.731 -0.081
RESID 92 (N): N 120.740 120.740 119.256 1.484
RESID 92 (N): HA 4.380 4.380 4.445 -0.065
RESID 92 (N): CA 56.130 56.130 56.016 0.114
RESID 92 (N): CB 37.620 37.620 38.617 -0.997
RESID 92 (N): H 8.610 8.610 8.608 0.002
RESID 93 (H): N 121.170 121.170 120.182 0.988
RESID 93 (H): HA 4.190 4.190 4.175 0.015
RESID 93 (H): CA 59.510 59.510 59.302 0.208
RESID 93 (H): CB 31.380 31.380 29.675 1.705
RESID 93 (H): H 7.430 7.430 8.687 -1.257
RESID 94 (A): N 118.270 118.270 121.266 -2.996
RESID 94 (A): HA 3.740 3.740 3.947 -0.207
RESID 94 (A): CA 55.500 55.500 55.480 0.020
RESID 94 (A): CB 17.970 17.970 18.344 -0.374
RESID 94 (A): H 7.190 7.190 8.135 -0.945
RESID 95 (R): N 117.190 117.190 119.281 -2.091
RESID 95 (R): HA 3.910 3.910 4.044 -0.134
RESID 95 (R): CA 59.500 59.500 59.279 0.221
RESID 95 (R): CB 30.230 30.230 29.989 0.241
RESID 95 (R): H 7.600 7.600 7.756 -0.156
RESID 96 (L): N 120.700 120.700 119.702 0.998
RESID 96 (L): HA 4.080 4.080 3.971 0.109
RESID 96 (L): CA 57.900 57.900 57.732 0.168
RESID 96 (L): CB 41.340 41.340 41.709 -0.369
RESID 96 (L): H 7.990 7.990 7.877 0.113
RESID 97 (L): N 118.390 118.390 118.104 0.286
RESID 97 (L): HA 3.910 3.910 3.854 0.056
RESID 97 (L): CA 58.100 58.100 57.921 0.179
RESID 97 (L): CB 41.890 41.890 41.220 0.670
RESID 97 (L): H 8.210 8.210 8.144 0.066
RESID 98 (R): N 117.470 117.470 117.837 -0.367
RESID 98 (R): HA 4.480 4.480 3.930 0.550
RESID 98 (R): CA 58.360 58.360 59.055 -0.695
RESID 98 (R): CB 28.740 28.740 29.753 -1.013
RESID 98 (R): H 7.740 7.740 8.065 -0.325
RESID 99 (Q): N 121.400 121.400 118.504 2.896
RESID 99 (Q): HA 4.070 4.070 4.198 -0.128
RESID 99 (Q): CA 58.680 58.680 58.105 0.575
RESID 99 (Q): CB 28.320 28.320 28.115 0.205
RESID 99 (Q): H 8.030 8.030 7.964 0.066
RESID 100 (L): N 118.940 118.940 117.331 1.609
RESID 100 (L): HA 4.260 4.260 4.177 0.083
RESID 100 (L): CA 55.460 55.460 55.188 0.272
RESID 100 (L): CB 42.240 42.240 41.967 0.273
RESID 100 (L): H 7.780 7.780 7.684 0.096
RESID 101 (G): N 105.740 105.740 104.872 0.868
RESID 101 (G): CA 45.030 45.030 44.902 0.128
RESID 101 (G): H 7.700 7.700 7.685 0.015
RESID 102 (V): N 122.330 122.330 120.075 2.255
RESID 102 (V): HA 3.630 3.630 4.008 -0.378
RESID 102 (V): CA 63.600 63.600 61.959 1.641
RESID 102 (V): CB 31.490 31.490 33.130 -1.640
RESID 102 (V): H 7.520 7.520 7.442 0.078
RESID 103 (E): N 128.990 128.990 114.487 14.503
RESID 103 (E): HA 4.170 4.170 4.421 -0.251
RESID 103 (E): CA 56.920 56.920 55.209 1.711
RESID 103 (E): CB 28.950 28.950 32.682 -3.732
RESID 103 (E): H 9.210 9.210 7.876 1.334
RESID 104 (A): N 124.410 124.410 122.529 1.881
RESID 104 (A): HA 3.760 3.760 4.262 -0.502
RESID 104 (A): CA 55.640 55.640 54.844 0.796
RESID 104 (A): CB 18.140 18.140 18.702 -0.562
RESID 104 (A): H 8.500 8.500 8.695 -0.195
RESID 105 (A): N 115.110 115.110 120.246 -5.136
RESID 105 (A): HA 4.130 4.130 4.167 -0.037
RESID 105 (A): CA 54.040 54.040 54.775 -0.735
RESID 105 (A): CB 19.060 19.060 18.552 0.508
RESID 105 (A): H 8.270 8.270 8.327 -0.057
RESID 106 (R): N 115.080 115.080 114.954 0.126
RESID 106 (R): HA 4.460 4.460 4.669 -0.209
RESID 106 (R): CA 56.510 56.510 57.036 -0.526
RESID 106 (R): CB 32.370 32.370 31.627 0.743
RESID 106 (R): H 7.740 7.740 7.633 0.107
RESID 107 (V): N 118.170 118.170 122.019 -3.849
RESID 107 (V): HA 5.070 5.070 4.184 0.886
RESID 107 (V): CA 60.640 60.640 62.302 -1.662
RESID 107 (V): CB 33.600 33.600 32.507 1.093
RESID 107 (V): H 7.290 7.290 8.305 -1.015
RESID 108 (R): N 124.250 124.250 128.578 -4.328
RESID 108 (R): HA 4.620 4.620 4.645 -0.025
RESID 108 (R): CA 51.890 51.890 52.601 -0.711
RESID 108 (R): CB 34.980 34.980 34.103 0.877
RESID 108 (R): H 8.420 8.420 9.252 -0.832
RESID 109 (M): N 119.570 119.570 121.536 -1.966
RESID 109 (M): HA 4.960 4.960 4.909 0.051
RESID 109 (M): CA 53.820 53.820 54.166 -0.346
RESID 109 (M): CB 30.680 30.680 32.414 -1.734
RESID 109 (M): H 8.890 8.890 8.597 0.293
RESID 110 (L): N 128.660 128.660 126.719 1.941
RESID 110 (L): HA 3.960 3.960 4.271 -0.311
RESID 110 (L): CA 59.600 59.600 59.024 0.576
RESID 110 (L): CB 41.080 41.080 41.852 -0.772
RESID 110 (L): H 9.200 9.200 8.924 0.276
RESID 111 (R): N 111.910 111.910 116.190 -4.280
RESID 111 (R): HA 3.950 3.950 4.067 -0.117
RESID 111 (R): CA 59.920 59.920 58.589 1.331
RESID 111 (R): CB 28.500 28.500 29.572 -1.071
RESID 111 (R): H 8.930 8.930 8.621 0.309
RESID 112 (S): N 114.800 114.800 115.098 -0.298
RESID 112 (S): HA 4.290 4.290 4.285 0.005
RESID 112 (S): CA 60.880 60.880 59.489 1.391
RESID 112 (S): CB 63.190 63.190 62.451 0.739
RESID 112 (S): H 7.680 7.680 7.750 -0.070
RESID 113 (F): N 119.260 119.260 118.927 0.333
RESID 113 (F): HA 4.350 4.350 4.438 -0.088
RESID 113 (F): CA 59.930 59.930 58.812 1.117
RESID 113 (F): CB 39.720 39.720 39.550 0.170
RESID 113 (F): H 7.600 7.600 7.669 -0.069
RESID 114 (D): N 121.170 121.170 121.848 -0.678
RESID 114 (D): HA 5.020 5.020 4.949 0.071
RESID 114 (D): CA 51.100 51.100 52.577 -1.477
RESID 114 (D): CB 42.510 42.510 41.693 0.817
RESID 114 (D): H 7.430 7.430 7.570 -0.140
RESID 115 (P): HA 4.490 4.490 4.351 0.139
RESID 115 (P): CA 64.350 64.350 64.525 -0.174
RESID 115 (P): CB 32.270 32.270 31.963 0.307
RESID 116 (R): N 117.910 117.910 118.176 -0.266
RESID 116 (R): HA 4.270 4.270 4.375 -0.105
RESID 116 (R): CA 56.450 56.450 55.618 0.832
RESID 116 (R): CB 29.960 29.960 30.286 -0.326
RESID 116 (R): H 8.580 8.580 7.896 0.684
RESID 117 (S): N 116.130 116.130 116.236 -0.106
RESID 117 (S): HA 3.980 3.980 4.350 -0.370
RESID 117 (S): CA 59.790 59.790 58.541 1.249
RESID 117 (S): CB 63.760 63.760 62.051 1.708
RESID 117 (S): H 7.950 7.950 7.569 0.381
RESID 118 (G): N 110.080 110.080 114.375 -4.295
RESID 118 (G): CA 45.370 45.370 46.496 -1.127
RESID 118 (G): H 8.150 8.150 8.363 -0.213
RESID 119 (T): HA 4.020 4.020 4.435 -0.415
RESID 119 (T): CA 63.290 63.290 61.067 2.223
RESID 119 (T): CB 69.140 69.140 70.676 -1.536
RESID 120 (H): HA 4.570 4.570 4.368 0.202
RESID 120 (H): CA 56.010 56.010 55.888 0.122
RESID 120 (H): CB 30.990 30.990 30.470 0.520
RESID 121 (A): N 125.880 125.880 129.170 -3.290
RESID 121 (A): HA 4.340 4.340 4.324 0.016
RESID 121 (A): CA 51.510 51.510 51.548 -0.039
RESID 121 (A): CB 18.600 18.600 18.573 0.027
RESID 121 (A): H 7.980 7.980 8.571 -0.591
RESID 122 (L): N 119.810 119.810 121.767 -1.957
RESID 122 (L): HA 4.280 4.280 4.459 -0.179
RESID 122 (L): CA 54.490 54.490 54.267 0.223
RESID 122 (L): CB 43.700 43.700 41.170 2.530
RESID 122 (L): H 7.810 7.810 7.966 -0.156
RESID 123 (D): N 119.050 119.050 116.753 2.297
RESID 123 (D): HA 4.570 4.570 4.586 -0.016
RESID 123 (D): CA 55.320 55.320 53.633 1.688
RESID 123 (D): CB 42.670 42.670 43.193 -0.523
RESID 123 (D): H 8.270 8.270 7.485 0.785
RESID 124 (V): N 121.970 121.970 122.178 -0.208
RESID 124 (V): HA 4.260 4.260 4.377 -0.117
RESID 124 (V): CA 62.310 62.310 60.842 1.468
RESID 124 (V): CB 30.780 30.780 34.144 -3.364
RESID 124 (V): H 7.930 7.930 7.941 -0.011
RESID 125 (E): N 129.490 129.490 124.840 4.650
RESID 125 (E): HA 4.080 4.080 4.088 -0.008
RESID 125 (E): CA 57.010 57.010 56.623 0.387
RESID 125 (E): CB 29.800 29.800 30.528 -0.728
RESID 125 (E): H 9.100 9.100 8.462 0.638
RESID 126 (D): N 122.300 122.300 119.019 3.281
RESID 126 (D): HA 4.110 4.110 4.848 -0.738
RESID 126 (D): CA 51.720 51.720 51.000 0.720
RESID 126 (D): CB 42.520 42.520 43.527 -1.007
RESID 126 (D): H 8.630 8.630 8.318 0.312
RESID 127 (P): HA 4.550 4.550 3.718 0.832
RESID 127 (P): CA 62.600 62.600 63.152 -0.552
RESID 127 (P): CB 30.980 30.980 31.833 -0.853
RESID 128 (Y): N 122.380 122.380 119.183 3.197
RESID 128 (Y): HA 3.800 3.800 4.275 -0.475
RESID 128 (Y): CA 63.120 63.120 59.710 3.410
RESID 128 (Y): CB 39.390 39.390 38.134 1.256
RESID 128 (Y): H 8.670 8.670 8.311 0.359
RESID 129 (Y): N 116.300 116.300 111.392 4.908
RESID 129 (Y): HA 4.490 4.490 4.869 -0.379
RESID 129 (Y): CA 58.480 58.480 57.564 0.916
RESID 129 (Y): CB 36.660 36.660 39.303 -2.643
RESID 129 (Y): H 8.680 8.680 8.118 0.562
RESID 130 (G): N 110.870 110.870 111.317 -0.447
RESID 130 (G): CA 44.080 44.080 45.100 -1.020
RESID 130 (G): H 8.060 8.060 8.788 -0.728
RESID 131 (D): N 121.590 121.590 120.713 0.877
RESID 131 (D): HA 5.070 5.070 5.081 -0.011
RESID 131 (D): CA 52.000 52.000 52.125 -0.125
RESID 131 (D): CB 43.600 43.600 43.505 0.095
RESID 131 (D): H 9.290 9.290 8.523 0.767
RESID 132 (H): HA 4.110 4.110 2.773 1.337
RESID 132 (H): CA 61.570 61.570 59.891 1.679
RESID 132 (H): CB 30.480 30.480 30.157 0.323
RESID 133 (S): N 115.370 115.370 112.712 2.658
RESID 133 (S): HA 4.180 4.180 3.908 0.272
RESID 133 (S): CA 62.070 62.070 61.236 0.834
RESID 133 (S): CB 62.160 62.160 62.646 -0.486
RESID 133 (S): H 8.420 8.420 8.624 -0.204
RESID 134 (D): N 123.360 123.360 123.284 0.076
RESID 134 (D): HA 4.530 4.530 4.137 0.393
RESID 134 (D): CA 58.040 58.040 57.365 0.675
RESID 134 (D): CB 40.810 40.810 40.181 0.629
RESID 134 (D): H 7.980 7.980 7.397 0.583
RESID 135 (F): N 118.940 118.940 117.387 1.553
RESID 135 (F): HA 3.800 3.800 4.402 -0.602
RESID 135 (F): CA 62.820 62.820 59.261 3.558
RESID 135 (F): CB 39.350 39.350 37.612 1.738
RESID 135 (F): H 7.850 7.850 7.374 0.476
RESID 136 (E): N 121.410 121.410 120.604 0.806
RESID 136 (E): HA 4.180 4.180 4.118 0.062
RESID 136 (E): CA 59.500 59.500 59.082 0.418
RESID 136 (E): CB 28.990 28.990 29.019 -0.029
RESID 136 (E): H 8.150 8.150 7.694 0.456
RESID 137 (E): N 121.530 121.530 121.416 0.114
RESID 137 (E): HA 4.290 4.290 4.073 0.217
RESID 137 (E): CA 59.400 59.400 59.714 -0.314
RESID 137 (E): CB 28.890 28.890 29.388 -0.498
RESID 137 (E): H 7.870 7.870 7.806 0.064
RESID 138 (V): N 119.930 119.930 119.539 0.391
RESID 138 (V): HA 3.480 3.480 3.627 -0.147
RESID 138 (V): CA 67.080 67.080 66.390 0.690
RESID 138 (V): CB 31.350 31.350 31.255 0.095
RESID 138 (V): H 7.770 7.770 7.740 0.030
RESID 139 (F): N 119.130 119.130 121.130 -2.000
RESID 139 (F): HA 3.560 3.560 3.919 -0.359
RESID 139 (F): CA 62.680 62.680 61.795 0.885
RESID 139 (F): CB 39.170 39.170 38.771 0.399
RESID 139 (F): H 8.050 8.050 8.100 -0.050
RESID 140 (A): N 121.040 121.040 122.638 -1.598
RESID 140 (A): HA 3.990 3.990 4.232 -0.242
RESID 140 (A): CA 55.120 55.120 54.663 0.456
RESID 140 (A): CB 18.300 18.300 18.335 -0.035
RESID 140 (A): H 8.010 8.010 8.157 -0.147
RESID 141 (V): N 118.550 118.550 118.766 -0.216
RESID 141 (V): HA 3.810 3.810 3.535 0.275
RESID 141 (V): CA 65.600 65.600 65.922 -0.322
RESID 141 (V): CB 31.450 31.450 31.987 -0.537
RESID 141 (V): H 8.300 8.300 8.172 0.128
RESID 142 (I): N 121.410 121.410 119.310 2.100
RESID 142 (I): HA 3.390 3.390 3.434 -0.044
RESID 142 (I): CA 66.050 66.050 65.298 0.752
RESID 142 (I): CB 37.310 37.310 37.865 -0.555
RESID 142 (I): H 8.150 8.150 8.148 0.002
RESID 143 (E): N 119.630 119.630 118.888 0.742
RESID 143 (E): HA 3.540 3.540 3.729 -0.189
RESID 143 (E): CA 59.760 59.760 59.100 0.660
RESID 143 (E): CB 29.730 29.730 28.903 0.827
RESID 143 (E): H 8.640 8.640 7.998 0.642
RESID 144 (S): N 110.920 110.920 113.993 -3.073
RESID 144 (S): HA 4.230 4.230 4.211 0.019
RESID 144 (S): CA 60.810 60.810 60.595 0.215
RESID 144 (S): CB 63.610 63.610 63.447 0.163
RESID 144 (S): H 7.640 7.640 7.784 -0.144
RESID 145 (A): N 123.110 123.110 124.277 -1.167
RESID 145 (A): HA 4.120 4.120 4.291 -0.171
RESID 145 (A): CA 53.400 53.400 54.055 -0.655
RESID 145 (A): CB 20.880 20.880 18.439 2.441
RESID 145 (A): H 7.500 7.500 7.745 -0.245
RESID 146 (L): N 114.220 114.220 119.837 -5.617
RESID 146 (L): HA 3.940 3.940 3.904 0.036
RESID 146 (L): CA 59.050 59.050 59.580 -0.530
RESID 146 (L): CB 39.460 39.460 39.396 0.064
RESID 146 (L): H 7.410 7.410 8.158 -0.748
RESID 147 (P): HA 4.450 4.450 4.326 0.124
RESID 147 (P): CA 67.840 67.840 64.463 3.377
RESID 147 (P): CB 31.220 31.220 31.002 0.218
RESID 148 (G): N 102.590 102.590 106.654 -4.064
RESID 148 (G): CA 47.260 47.260 45.584 1.676
RESID 148 (G): H 7.960 7.960 7.937 0.023
RESID 149 (L): N 128.060 128.060 123.576 4.484
RESID 149 (L): HA 3.630 3.630 3.329 0.301
RESID 149 (L): CA 57.350 57.350 57.296 0.054
RESID 149 (L): CB 41.200 41.200 41.340 -0.140
RESID 149 (L): H 7.620 7.620 8.537 -0.917
RESID 150 (H): N 120.730 120.730 118.051 2.679
RESID 150 (H): HA 4.170 4.170 4.086 0.084
RESID 150 (H): CA 62.380 62.380 61.234 1.146
RESID 150 (H): CB 30.510 30.510 29.963 0.547
RESID 150 (H): H 8.430 8.430 8.514 -0.084
RESID 151 (D): N 118.170 118.170 119.737 -1.567
RESID 151 (D): HA 4.420 4.420 4.419 0.001
RESID 151 (D): CA 57.810 57.810 57.891 -0.081
RESID 151 (D): CB 40.030 40.030 40.648 -0.618
RESID 151 (D): H 7.820 7.820 8.130 -0.310
RESID 152 (W): N 122.780 122.780 121.946 0.834
RESID 152 (W): HA 4.110 4.110 4.328 -0.218
RESID 152 (W): CA 62.610 62.610 61.472 1.138
RESID 152 (W): CB 29.790 29.790 30.178 -0.388
RESID 152 (W): H 7.900 7.900 7.855 0.045
RESID 153 (V): N 119.460 119.460 116.150 3.310
RESID 153 (V): HA 3.350 3.350 3.803 -0.453
RESID 153 (V): CA 66.980 66.980 66.324 0.656
RESID 153 (V): CB 31.900 31.900 31.485 0.415
RESID 153 (V): H 8.560 8.560 8.581 -0.021
RESID 154 (D): N 120.500 120.500 121.306 -0.806
RESID 154 (D): HA 4.200 4.200 4.292 -0.092
RESID 154 (D): CA 57.570 57.570 58.365 -0.796
RESID 154 (D): CB 39.860 39.860 41.122 -1.262
RESID 154 (D): H 8.530 8.530 8.382 0.148
RESID 155 (E): N 120.090 120.090 119.564 0.526
RESID 155 (E): HA 3.930 3.930 3.931 -0.001
RESID 155 (E): CA 59.160 59.160 59.302 -0.142
RESID 155 (E): CB 29.290 29.290 29.324 -0.034
RESID 155 (E): H 7.870 7.870 8.429 -0.559
RESID 156 (R): N 119.230 119.230 119.101 0.129
RESID 156 (R): HA 3.810 3.810 3.983 -0.173
RESID 156 (R): CA 56.990 56.990 57.267 -0.277
RESID 156 (R): CB 29.110 29.110 29.239 -0.129
RESID 156 (R): H 7.660 7.660 7.944 -0.284
RESID 157 (L): N 118.790 118.790 117.780 1.010
RESID 157 (L): HA 4.100 4.100 4.161 -0.061
RESID 157 (L): CA 56.680 56.680 57.926 -1.246
RESID 157 (L): CB 41.690 41.690 40.702 0.988
RESID 157 (L): H 8.470 8.470 8.360 0.110
RESID 158 (A): N 120.760 120.760 122.661 -1.901
RESID 158 (A): HA 4.190 4.190 4.145 0.045
RESID 158 (A): CA 53.280 53.280 54.714 -1.434
RESID 158 (A): CB 18.390 18.390 18.624 -0.234
RESID 158 (A): H 7.490 7.490 7.857 -0.367
RESID 159 (R): N 117.810 117.810 117.307 0.503
RESID 159 (R): HA 4.210 4.210 4.122 0.088
RESID 159 (R): CA 56.780 56.780 57.276 -0.496
RESID 159 (R): CB 30.530 30.530 29.532 0.998
RESID 159 (R): H 7.650 7.650 8.269 -0.619
RESID 160 (N): N 118.560 118.560 117.863 0.697
RESID 160 (N): HA 4.740 4.740 4.439 0.301
RESID 160 (N): CA 53.250 53.250 55.509 -2.259
RESID 160 (N): CB 39.170 39.170 38.752 0.418
RESID 160 (N): H 8.100 8.100 7.963 0.137
RESID 161 (G): N 108.900 108.900 107.426 1.474
RESID 161 (G): CA 44.730 44.730 44.681 0.049
RESID 161 (G): H 7.980 7.980 7.711 0.269
RESID 162 (P): HA 4.460 4.460 4.978 -0.518
RESID 162 (P): CA 63.450 63.450 63.467 -0.017
RESID 162 (P): CB 32.200 32.200 32.860 -0.660
N HA C CA CB H
RESID 2 (S): -0.108 -0.280 ----- 0.717 -1.272 -0.065
RESID 3 (D): 3.449 -0.056 ----- 0.339 -0.276 0.095
RESID 4 (P): ----- -0.093 ----- 0.184 -0.657 -----
RESID 5 (L): 2.002 0.010 ----- 0.138 0.689 -0.672
RESID 6 (H): 9.864 0.935 ----- -2.197 0.854 1.510
RESID 7 (V): 0.185 -0.492 ----- -0.296 2.314 -0.194
RESID 8 (T): -1.465 0.547 ----- -0.879 1.159 -0.947
RESID 9 (F): -2.839 0.139 ----- 0.186 3.275 0.056
RESID 10 (V): -0.893 0.081 ----- -0.383 1.907 -0.489
RESID 11 (C): -2.742 -0.995 ----- 1.099 -1.602 -0.676
RESID 12 (T): ----- 1.045 ----- 1.787 2.101 -----
RESID 13 (G): ----- ----- ----- -0.057 ----- -----
RESID 14 (N): 3.125 -0.405 ----- 0.871 2.497 0.674
RESID 15 (I): -9.714 -0.148 ----- 1.317 3.998 -0.800
RESID 16 (C): -2.926 -0.254 ----- 1.424 0.874 -0.106
RESID 18 (S): 7.558 -0.354 ----- -0.817 3.941 2.941
RESID 19 (P): ----- -0.095 ----- 0.013 -2.144 -----
RESID 20 (M): -5.519 -0.151 ----- 0.457 0.936 -1.127
RESID 21 (A): -1.768 -0.412 ----- 0.669 -1.200 -0.842
RESID 22 (E): -3.363 -0.464 ----- -0.208 -0.060 -0.000
RESID 23 (K): -1.933 -0.203 ----- -0.246 -1.567 0.512
RESID 24 (M): -4.597 0.243 ----- -1.000 3.220 0.078
RESID 25 (F): 2.822 -0.539 ----- -0.256 1.942 0.751
RESID 26 (A): -4.532 0.185 ----- 0.906 0.583 1.626
RESID 27 (Q): -0.688 -0.016 ----- 0.695 0.335 -0.131
RESID 28 (Q): -2.193 0.074 ----- 0.441 -0.787 0.566
RESID 29 (L): -0.689 -0.063 ----- -0.132 0.440 0.131
RESID 30 (R): 2.750 -0.103 ----- 0.793 0.308 0.170
RESID 31 (H): 0.699 0.130 ----- -0.814 0.433 0.130
RESID 32 (R): -1.821 0.104 ----- -0.234 -0.615 -0.426
RESID 33 (G): -2.246 ----- ----- 1.137 ----- -0.596
RESID 34 (L): 2.404 -0.176 ----- 0.432 0.676 -0.518
RESID 35 (G): -0.416 ----- ----- -0.571 ----- 0.912
RESID 36 (D): -2.697 0.199 ----- -0.848 0.233 -0.085
RESID 37 (A): 1.006 -0.042 ----- -0.369 0.636 0.114
RESID 38 (V): -2.038 0.348 ----- -0.456 1.366 -0.969
RESID 39 (R): 2.793 -0.012 ----- 1.530 1.467 1.539
RESID 40 (V): 1.598 0.985 ----- -0.510 0.013 0.021
RESID 41 (T): -1.744 0.112 ----- 0.984 2.011 -0.139
RESID 42 (S): -3.344 0.831 ----- 0.323 -0.490 -0.490
RESID 43 (A): -0.541 -1.153 ----- -0.556 -1.232 -0.339
RESID 44 (G): -2.490 ----- ----- -1.488 ----- 0.450
RESID 45 (T): -3.047 -0.020 ----- -0.248 -0.688 0.637
RESID 46 (G): 1.926 ----- ----- -0.195 ----- 0.638
RESID 47 (N): -3.894 0.126 ----- -2.598 2.073 -0.096
RESID 48 (W): -4.048 -0.524 ----- 0.628 -0.550 -1.722
RESID 49 (H): -3.275 0.051 ----- -1.362 1.316 0.085
RESID 50 (V): -1.056 -0.382 ----- 1.133 -0.295 -0.491
RESID 51 (G): -1.089 ----- ----- -0.681 ----- 0.157
RESID 52 (S): 0.907 -0.115 ----- 1.450 -0.428 0.332
RESID 53 (C): 0.827 -0.096 ----- 1.528 -2.970 -0.252
RESID 54 (A): -5.884 -0.071 ----- -0.181 -2.603 -0.178
RESID 55 (D): -1.081 -0.120 ----- 0.925 4.148 0.502
RESID 56 (E): 3.923 0.293 ----- -0.145 0.295 0.323
RESID 57 (R): 2.412 0.112 ----- 0.238 -2.117 1.037
RESID 58 (A): -0.742 0.044 ----- 0.317 0.101 -1.403
RESID 59 (A): -2.611 -0.088 ----- -0.130 -0.342 0.026
RESID 60 (G): -2.330 ----- ----- 0.483 ----- 0.116
RESID 61 (V): -0.507 0.179 ----- -0.188 -0.085 -0.067
RESID 62 (L): 1.601 -0.168 ----- 0.659 0.076 -0.288
RESID 63 (R): 0.307 -0.213 ----- 0.685 0.696 0.141
RESID 64 (A): 0.686 -0.082 ----- 0.486 -0.257 0.108
RESID 65 (H): -1.910 -0.019 ----- -0.674 -0.155 -0.480
RESID 66 (G): -0.203 ----- ----- 1.334 ----- 0.047
RESID 67 (Y): -0.894 0.045 ----- 0.512 1.003 0.072
RESID 68 (P): ----- 0.045 ----- -0.319 0.325 -----
RESID 69 (T): -7.265 -0.116 ----- 0.003 1.256 -0.225
RESID 70 (D): -0.079 -0.277 ----- 1.125 -0.416 0.118
RESID 71 (H): -2.302 -0.094 ----- 0.842 2.382 -0.023
RESID 72 (R): 0.324 -0.672 ----- 0.007 0.224 -0.789
RESID 73 (A): -1.450 -0.068 ----- -0.165 -1.162 0.755
RESID 74 (A): 0.745 0.009 ----- 0.477 1.469 -0.318
RESID 75 (Q): 2.409 0.380 ----- -0.506 -0.701 0.369
RESID 76 (V): 1.905 0.002 ----- 0.227 1.737 0.609
RESID 77 (G): 5.646 ----- ----- -0.190 ----- 2.725
RESID 78 (T): -1.009 -0.224 ----- -1.213 -0.057 0.121
RESID 79 (E): 0.003 -0.070 ----- 0.015 0.532 0.187
RESID 80 (H): 1.102 -0.293 ----- 1.452 0.810 -0.442
RESID 81 (L): -5.537 -0.167 ----- -0.221 -0.832 -0.406
RESID 82 (A): 0.807 0.041 ----- -0.544 0.453 -0.408
RESID 83 (A): 0.273 -0.429 ----- 1.814 -2.083 -0.040
RESID 84 (D): -1.634 -0.312 ----- 1.386 0.657 0.069
RESID 85 (L): -3.216 -0.704 ----- 1.150 0.448 -0.964
RESID 86 (L): 0.504 -0.221 ----- 1.601 -0.256 -0.210
RESID 87 (V): -4.470 -0.327 ----- -1.432 -0.067 -0.014
RESID 88 (A): -1.787 -0.374 ----- -0.553 -0.452 -0.534
RESID 89 (L): 9.531 -0.325 ----- 0.336 -3.901 -0.051
RESID 90 (D): 10.640 0.066 ----- -0.014 0.656 3.894
RESID 91 (R): -4.837 -0.023 ----- 0.074 0.495 -0.081
RESID 92 (N): 1.484 -0.065 ----- 0.114 -0.997 0.002
RESID 93 (H): 0.988 0.015 ----- 0.208 1.705 -1.257
RESID 94 (A): -2.996 -0.207 ----- 0.020 -0.374 -0.945
RESID 95 (R): -2.091 -0.134 ----- 0.221 0.241 -0.156
RESID 96 (L): 0.998 0.109 ----- 0.168 -0.369 0.113
RESID 97 (L): 0.286 0.056 ----- 0.179 0.670 0.066
RESID 98 (R): -0.367 0.550 ----- -0.695 -1.013 -0.325
RESID 99 (Q): 2.896 -0.128 ----- 0.575 0.205 0.066
RESID 100 (L): 1.609 0.083 ----- 0.272 0.273 0.096
RESID 101 (G): 0.868 ----- ----- 0.128 ----- 0.015
RESID 102 (V): 2.255 -0.378 ----- 1.641 -1.640 0.078
RESID 103 (E): 14.503 -0.251 ----- 1.711 -3.732 1.334
RESID 104 (A): 1.881 -0.502 ----- 0.796 -0.562 -0.195
RESID 105 (A): -5.136 -0.037 ----- -0.735 0.508 -0.057
RESID 106 (R): 0.126 -0.209 ----- -0.526 0.743 0.107
RESID 107 (V): -3.849 0.886 ----- -1.662 1.093 -1.015
RESID 108 (R): -4.328 -0.025 ----- -0.711 0.877 -0.832
RESID 109 (M): -1.966 0.051 ----- -0.346 -1.734 0.293
RESID 110 (L): 1.941 -0.311 ----- 0.576 -0.772 0.276
RESID 111 (R): -4.280 -0.117 ----- 1.331 -1.071 0.309
RESID 112 (S): -0.298 0.005 ----- 1.391 0.739 -0.070
RESID 113 (F): 0.333 -0.088 ----- 1.117 0.170 -0.069
RESID 114 (D): -0.678 0.071 ----- -1.477 0.817 -0.140
RESID 115 (P): ----- 0.139 ----- -0.174 0.307 -----
RESID 116 (R): -0.266 -0.105 ----- 0.832 -0.326 0.684
RESID 117 (S): -0.106 -0.370 ----- 1.249 1.708 0.381
RESID 118 (G): -4.295 ----- ----- -1.127 ----- -0.213
RESID 119 (T): ----- -0.415 ----- 2.223 -1.536 -----
RESID 120 (H): ----- 0.202 ----- 0.122 0.520 -----
RESID 121 (A): -3.290 0.016 ----- -0.039 0.027 -0.591
RESID 122 (L): -1.957 -0.179 ----- 0.223 2.530 -0.156
RESID 123 (D): 2.297 -0.016 ----- 1.688 -0.523 0.785
RESID 124 (V): -0.208 -0.117 ----- 1.468 -3.364 -0.011
RESID 125 (E): 4.650 -0.008 ----- 0.387 -0.728 0.638
RESID 126 (D): 3.281 -0.738 ----- 0.720 -1.007 0.312
RESID 127 (P): ----- 0.832 ----- -0.552 -0.853 -----
RESID 128 (Y): 3.197 -0.475 ----- 3.410 1.256 0.359
RESID 129 (Y): 4.908 -0.379 ----- 0.916 -2.643 0.562
RESID 130 (G): -0.447 ----- ----- -1.020 ----- -0.728
RESID 131 (D): 0.877 -0.011 ----- -0.125 0.095 0.767
RESID 132 (H): ----- 1.337 ----- 1.679 0.323 -----
RESID 133 (S): 2.658 0.272 ----- 0.834 -0.486 -0.204
RESID 134 (D): 0.076 0.393 ----- 0.675 0.629 0.583
RESID 135 (F): 1.553 -0.602 ----- 3.558 1.738 0.476
RESID 136 (E): 0.806 0.062 ----- 0.418 -0.029 0.456
RESID 137 (E): 0.114 0.217 ----- -0.314 -0.498 0.064
RESID 138 (V): 0.391 -0.147 ----- 0.690 0.095 0.030
RESID 139 (F): -2.000 -0.359 ----- 0.885 0.399 -0.050
RESID 140 (A): -1.598 -0.242 ----- 0.456 -0.035 -0.147
RESID 141 (V): -0.216 0.275 ----- -0.322 -0.537 0.128
RESID 142 (I): 2.100 -0.044 ----- 0.752 -0.555 0.002
RESID 143 (E): 0.742 -0.189 ----- 0.660 0.827 0.642
RESID 144 (S): -3.073 0.019 ----- 0.215 0.163 -0.144
RESID 145 (A): -1.167 -0.171 ----- -0.655 2.441 -0.245
RESID 146 (L): -5.617 0.036 ----- -0.530 0.064 -0.748
RESID 147 (P): ----- 0.124 ----- 3.377 0.218 -----
RESID 148 (G): -4.064 ----- ----- 1.676 ----- 0.023
RESID 149 (L): 4.484 0.301 ----- 0.054 -0.140 -0.917
RESID 150 (H): 2.679 0.084 ----- 1.146 0.547 -0.084
RESID 151 (D): -1.567 0.001 ----- -0.081 -0.618 -0.310
RESID 152 (W): 0.834 -0.218 ----- 1.138 -0.388 0.045
RESID 153 (V): 3.310 -0.453 ----- 0.656 0.415 -0.021
RESID 154 (D): -0.806 -0.092 ----- -0.796 -1.262 0.148
RESID 155 (E): 0.526 -0.001 ----- -0.142 -0.034 -0.559
RESID 156 (R): 0.129 -0.173 ----- -0.277 -0.129 -0.284
RESID 157 (L): 1.010 -0.061 ----- -1.246 0.988 0.110
RESID 158 (A): -1.901 0.045 ----- -1.434 -0.234 -0.367
RESID 159 (R): 0.503 0.088 ----- -0.496 0.998 -0.619
RESID 160 (N): 0.697 0.301 ----- -2.259 0.418 0.137
RESID 161 (G): 1.474 ----- ----- 0.049 ----- 0.269
RESID 162 (P): ----- -0.518 ----- -0.017 -0.660 -----
DATA CS_STAT_INFO N RMS: 3.264 ppm Count: 149 Average Difference: 0.205 +/- 3.268 ppm
DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 175 Average Difference: 0.027 +/- 0.398 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.005 ppm Count: 161 Average Difference: -0.237 +/- 0.980 ppm
DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 147 Average Difference: -0.156 +/- 1.358 ppm
DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 149 Average Difference: -0.033 +/- 0.707 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 118.356 1.494
RESID 1 (M): HA 4.500 4.500 4.856 -0.356
RESID 1 (M): CA 55.450 55.450 54.791 0.659
RESID 1 (M): CB 33.170 33.170 34.980 -1.810
RESID 1 (M): H 8.140 8.140 8.146 -0.006
RESID 2 (S): N 117.000 117.000 118.596 -1.596
RESID 2 (S): HA 4.430 4.430 4.719 -0.289
RESID 2 (S): CA 58.320 58.320 58.008 0.312
RESID 2 (S): CB 63.990 63.990 63.895 0.095
RESID 2 (S): H 8.340 8.340 8.351 -0.011
RESID 3 (D): N 123.200 123.200 119.487 3.713
RESID 3 (D): HA 4.860 4.860 4.809 0.051
RESID 3 (D): CA 52.880 52.880 52.447 0.433
RESID 3 (D): CB 40.800 40.800 41.067 -0.267
RESID 3 (D): H 8.260 8.260 8.191 0.069
RESID 4 (P): HA 4.400 4.400 4.387 0.013
RESID 4 (P): CA 62.820 62.820 62.452 0.368
RESID 4 (P): CB 31.910 31.910 32.517 -0.607
RESID 5 (L): N 123.160 123.160 119.961 3.199
RESID 5 (L): HA 4.390 4.390 4.264 0.126
RESID 5 (L): CA 55.280 55.280 55.238 0.042
RESID 5 (L): CB 44.350 44.350 42.715 1.635
RESID 5 (L): H 7.670 7.670 8.025 -0.355
RESID 6 (H): N 127.160 127.160 117.380 9.780
RESID 6 (H): HA 6.030 6.030 4.975 1.055
RESID 6 (H): CA 52.900 52.900 55.471 -2.571
RESID 6 (H): CB 32.130 32.130 31.152 0.978
RESID 6 (H): H 10.080 10.080 8.688 1.392
RESID 7 (V): N 128.620 128.620 126.576 2.044
RESID 7 (V): HA 4.500 4.500 4.817 -0.317
RESID 7 (V): CA 60.800 60.800 61.702 -0.902
RESID 7 (V): CB 34.800 34.800 31.886 2.914
RESID 7 (V): H 8.930 8.930 8.991 -0.061
RESID 8 (T): N 121.530 121.530 122.554 -1.024
RESID 8 (T): HA 5.270 5.270 4.826 0.444
RESID 8 (T): CA 58.520 58.520 59.035 -0.515
RESID 8 (T): CB 70.750 70.750 69.809 0.941
RESID 8 (T): H 7.970 7.970 8.989 -1.018
RESID 9 (F): N 125.360 125.360 127.788 -2.428
RESID 9 (F): HA 5.210 5.210 4.984 0.226
RESID 9 (F): CA 56.310 56.310 56.077 0.233
RESID 9 (F): CB 42.830 42.830 39.700 3.130
RESID 9 (F): H 8.180 8.180 8.109 0.071
RESID 10 (V): N 121.120 121.120 121.787 -0.667
RESID 10 (V): HA 5.360 5.360 5.377 -0.017
RESID 10 (V): CA 60.420 60.420 60.918 -0.498
RESID 10 (V): CB 35.550 35.550 32.947 2.603
RESID 10 (V): H 8.710 8.710 9.252 -0.542
RESID 11 (C): N 123.270 123.270 125.722 -2.452
RESID 11 (C): HA 3.260 3.260 4.586 -1.326
RESID 11 (C): CA 57.630 57.630 55.980 1.650
RESID 11 (C): CB 30.350 30.350 31.355 -1.005
RESID 11 (C): H 7.940 7.940 8.583 -0.643
RESID 12 (T): HA 5.010 5.010 4.182 0.828
RESID 12 (T): CA 64.870 64.870 63.818 1.052
RESID 12 (T): CB 69.180 69.180 67.361 1.819
RESID 13 (G): CA 44.960 44.960 45.251 -0.291
RESID 14 (N): N 119.960 119.960 117.327 2.633
RESID 14 (N): HA 3.930 3.930 4.365 -0.435
RESID 14 (N): CA 54.870 54.870 54.265 0.605
RESID 14 (N): CB 40.670 40.670 37.435 3.235
RESID 14 (N): H 9.280 9.280 8.646 0.634
RESID 15 (I): N 101.060 101.060 110.607 -9.547
RESID 15 (I): HA 4.680 4.680 4.633 0.047
RESID 15 (I): CA 62.790 62.790 60.368 2.422
RESID 15 (I): CB 42.140 42.140 38.021 4.119
RESID 15 (I): H 7.100 7.100 8.008 -0.908
RESID 16 (C): N 116.020 116.020 117.125 -1.105
RESID 16 (C): HA 4.940 4.940 5.234 -0.294
RESID 16 (C): CA 60.060 60.060 57.979 2.081
RESID 16 (C): CB 28.950 28.950 29.002 -0.052
RESID 16 (C): H 7.700 7.700 7.783 -0.083
RESID 18 (S): N 122.340 122.340 115.227 7.113
RESID 18 (S): HA 3.810 3.810 4.130 -0.320
RESID 18 (S): CA 62.710 62.710 63.275 -0.565
RESID 18 (S): CB 64.860 64.860 61.348 3.512
RESID 18 (S): H 11.420 11.420 8.551 2.869
RESID 19 (P): HA 3.970 3.970 4.111 -0.141
RESID 19 (P): CA 65.030 65.030 64.865 0.165
RESID 19 (P): CB 28.690 28.690 30.913 -2.223
RESID 20 (M): N 112.430 112.430 118.319 -5.889
RESID 20 (M): HA 3.730 3.730 3.887 -0.157
RESID 20 (M): CA 60.160 60.160 59.764 0.396
RESID 20 (M): CB 33.040 33.040 32.101 0.939
RESID 20 (M): H 6.310 6.310 7.435 -1.125
RESID 21 (A): N 117.800 117.800 119.620 -1.820
RESID 21 (A): HA 3.400 3.400 3.817 -0.417
RESID 21 (A): CA 54.990 54.990 54.342 0.648
RESID 21 (A): CB 16.490 16.490 17.386 -0.896
RESID 21 (A): H 6.550 6.550 7.382 -0.832
RESID 22 (E): N 115.520 115.520 118.914 -3.394
RESID 22 (E): HA 3.680 3.680 4.447 -0.767
RESID 22 (E): CA 59.550 59.550 59.966 -0.416
RESID 22 (E): CB 29.790 29.790 29.904 -0.113
RESID 22 (E): H 7.800 7.800 7.654 0.146
RESID 23 (K): N 114.220 114.220 116.135 -1.915
RESID 23 (K): HA 4.000 4.000 4.261 -0.261
RESID 23 (K): CA 57.760 57.760 58.145 -0.385
RESID 23 (K): CB 30.800 30.800 32.454 -1.654
RESID 23 (K): H 8.040 8.040 7.602 0.438
RESID 24 (M): N 115.250 115.250 120.151 -4.901
RESID 24 (M): HA 3.950 3.950 3.439 0.511
RESID 24 (M): CA 57.980 57.980 58.989 -1.008
RESID 24 (M): CB 35.500 35.500 32.582 2.918
RESID 24 (M): H 7.610 7.610 7.577 0.033
RESID 25 (F): N 119.090 119.090 116.481 2.609
RESID 25 (F): HA 4.340 4.340 4.595 -0.255
RESID 25 (F): CA 60.030 60.030 58.222 1.808
RESID 25 (F): CB 39.460 39.460 37.259 2.201
RESID 25 (F): H 8.560 8.560 8.148 0.412
RESID 26 (A): N 117.830 117.830 122.862 -5.032
RESID 26 (A): HA 3.930 3.930 3.502 0.428
RESID 26 (A): CA 56.060 56.060 55.167 0.893
RESID 26 (A): CB 18.410 18.410 17.970 0.440
RESID 26 (A): H 8.800 8.800 7.619 1.181
RESID 27 (Q): N 117.550 117.550 118.252 -0.702
RESID 27 (Q): HA 4.050 4.050 4.052 -0.002
RESID 27 (Q): CA 59.610 59.610 58.907 0.703
RESID 27 (Q): CB 28.450 28.450 28.008 0.442
RESID 27 (Q): H 7.690 7.690 7.841 -0.151
RESID 28 (Q): N 117.530 117.530 119.669 -2.139
RESID 28 (Q): HA 4.140 4.140 4.041 0.099
RESID 28 (Q): CA 59.180 59.180 58.794 0.386
RESID 28 (Q): CB 28.110 28.110 28.907 -0.797
RESID 28 (Q): H 8.210 8.210 7.553 0.657
RESID 29 (L): N 119.330 119.330 119.362 -0.032
RESID 29 (L): HA 3.930 3.930 3.827 0.103
RESID 29 (L): CA 58.080 58.080 57.810 0.270
RESID 29 (L): CB 41.900 41.900 41.356 0.544
RESID 29 (L): H 8.540 8.540 8.243 0.297
RESID 30 (R): N 120.880 120.880 117.417 3.463
RESID 30 (R): HA 3.970 3.970 4.001 -0.031
RESID 30 (R): CA 59.790 59.790 59.054 0.736
RESID 30 (R): CB 29.520 29.520 29.341 0.179
RESID 30 (R): H 8.050 8.050 7.688 0.362
RESID 31 (H): N 119.770 119.770 118.509 1.261
RESID 31 (H): HA 4.550 4.550 4.413 0.137
RESID 31 (H): CA 58.080 58.080 58.736 -0.656
RESID 31 (H): CB 30.710 30.710 30.209 0.501
RESID 31 (H): H 8.440 8.440 8.220 0.220
RESID 32 (R): N 115.430 115.430 116.974 -1.544
RESID 32 (R): HA 4.590 4.590 4.450 0.140
RESID 32 (R): CA 55.970 55.970 56.069 -0.099
RESID 32 (R): CB 31.220 31.220 31.600 -0.380
RESID 32 (R): H 7.500 7.500 7.663 -0.163
RESID 33 (G): N 106.730 106.730 108.747 -2.017
RESID 33 (G): CA 46.200 46.200 45.064 1.136
RESID 33 (G): H 7.750 7.750 8.142 -0.392
RESID 34 (L): N 119.980 119.980 117.024 2.956
RESID 34 (L): HA 4.680 4.680 4.787 -0.107
RESID 34 (L): CA 54.150 54.150 53.762 0.388
RESID 34 (L): CB 43.190 43.190 42.582 0.608
RESID 34 (L): H 7.980 7.980 8.419 -0.439
RESID 35 (G): N 108.660 108.660 108.928 -0.268
RESID 35 (G): CA 47.100 47.100 47.501 -0.401
RESID 35 (G): H 8.830 8.830 7.813 1.017
RESID 36 (D): N 115.360 115.360 119.446 -4.086
RESID 36 (D): HA 4.770 4.770 4.533 0.237
RESID 36 (D): CA 54.390 54.390 55.826 -1.436
RESID 36 (D): CB 41.170 41.170 40.596 0.574
RESID 36 (D): H 8.300 8.300 8.069 0.231
RESID 37 (A): N 121.460 121.460 121.849 -0.389
RESID 37 (A): HA 4.310 4.310 4.273 0.037
RESID 37 (A): CA 52.950 52.950 53.304 -0.354
RESID 37 (A): CB 20.850 20.850 20.410 0.440
RESID 37 (A): H 7.380 7.380 7.621 -0.241
RESID 38 (V): N 115.660 115.660 117.000 -1.340
RESID 38 (V): HA 4.800 4.800 4.457 0.343
RESID 38 (V): CA 60.040 60.040 60.265 -0.225
RESID 38 (V): CB 35.190 35.190 35.032 0.158
RESID 38 (V): H 7.100 7.100 7.704 -0.604
RESID 39 (R): N 129.230 129.230 128.012 1.218
RESID 39 (R): HA 4.540 4.540 4.428 0.112
RESID 39 (R): CA 54.710 54.710 53.389 1.321
RESID 39 (R): CB 32.320 32.320 30.674 1.646
RESID 39 (R): H 9.730 9.730 8.458 1.272
RESID 40 (V): N 126.240 126.240 122.885 3.355
RESID 40 (V): HA 5.690 5.690 4.845 0.845
RESID 40 (V): CA 60.560 60.560 61.276 -0.716
RESID 40 (V): CB 33.940 33.940 34.481 -0.541
RESID 40 (V): H 8.610 8.610 8.485 0.125
RESID 41 (T): N 117.310 117.310 116.421 0.889
RESID 41 (T): HA 4.890 4.890 4.913 -0.023
RESID 41 (T): CA 60.300 60.300 59.637 0.663
RESID 41 (T): CB 73.890 73.890 71.137 2.753
RESID 41 (T): H 8.870 8.870 8.913 -0.043
RESID 42 (S): N 109.960 109.960 113.616 -3.656
RESID 42 (S): HA 5.720 5.720 5.122 0.598
RESID 42 (S): CA 58.090 58.090 58.002 0.089
RESID 42 (S): CB 65.870 65.870 66.766 -0.895
RESID 42 (S): H 8.060 8.060 8.636 -0.576
RESID 43 (A): N 119.200 119.200 119.848 -0.648
RESID 43 (A): HA 4.260 4.260 5.113 -0.853
RESID 43 (A): CA 51.180 51.180 51.834 -0.654
RESID 43 (A): CB 20.830 20.830 22.140 -1.310
RESID 43 (A): H 8.710 8.710 9.091 -0.381
RESID 44 (G): N 104.090 104.090 106.988 -2.898
RESID 44 (G): CA 42.540 42.540 44.271 -1.731
RESID 44 (G): H 8.670 8.670 8.152 0.518
RESID 45 (T): N 114.060 114.060 115.910 -1.850
RESID 45 (T): HA 4.080 4.080 4.122 -0.042
RESID 45 (T): CA 64.680 64.680 64.415 0.265
RESID 45 (T): CB 67.880 67.880 68.634 -0.754
RESID 45 (T): H 9.120 9.120 8.528 0.592
RESID 46 (G): N 110.380 110.380 108.532 1.848
RESID 46 (G): CA 43.830 43.830 43.848 -0.018
RESID 46 (G): H 8.930 8.930 8.371 0.559
RESID 47 (N): N 113.440 113.440 117.379 -3.939
RESID 47 (N): HA 4.490 4.490 4.320 0.170
RESID 47 (N): CA 51.760 51.760 54.282 -2.522
RESID 47 (N): CB 38.850 38.850 36.928 1.922
RESID 47 (N): H 7.600 7.600 7.616 -0.016
RESID 48 (W): N 117.300 117.300 121.274 -3.974
RESID 48 (W): HA 3.900 3.900 4.426 -0.526
RESID 48 (W): CA 60.860 60.860 60.610 0.250
RESID 48 (W): CB 28.520 28.520 28.936 -0.416
RESID 48 (W): H 6.920 6.920 8.532 -1.612
RESID 49 (H): N 111.590 111.590 115.372 -3.782
RESID 49 (H): HA 4.880 4.880 4.783 0.097
RESID 49 (H): CA 53.860 53.860 55.303 -1.443
RESID 49 (H): CB 31.040 31.040 30.089 0.951
RESID 49 (H): H 8.620 8.620 8.391 0.229
RESID 50 (V): N 119.010 119.010 121.133 -2.123
RESID 50 (V): HA 3.200 3.200 3.809 -0.609
RESID 50 (V): CA 65.680 65.680 64.680 1.000
RESID 50 (V): CB 31.390 31.390 31.514 -0.124
RESID 50 (V): H 6.880 6.880 7.329 -0.449
RESID 51 (G): N 115.450 115.450 116.759 -1.309
RESID 51 (G): CA 44.940 44.940 45.715 -0.776
RESID 51 (G): H 9.120 9.120 9.155 -0.035
RESID 52 (S): N 116.620 116.620 115.645 0.975
RESID 52 (S): HA 4.610 4.610 4.841 -0.231
RESID 52 (S): CA 59.310 59.310 57.511 1.799
RESID 52 (S): CB 64.630 64.630 65.171 -0.541
RESID 52 (S): H 8.430 8.430 8.084 0.346
RESID 53 (C): N 118.690 118.690 118.058 0.632
RESID 53 (C): HA 5.100 5.100 5.832 -0.732
RESID 53 (C): CA 57.670 57.670 55.718 1.952
RESID 53 (C): CB 28.350 28.350 31.373 -3.023
RESID 53 (C): H 8.170 8.170 8.520 -0.350
RESID 54 (A): N 118.580 118.580 124.316 -5.736
RESID 54 (A): HA 4.120 4.120 4.163 -0.043
RESID 54 (A): CA 52.640 52.640 53.117 -0.478
RESID 54 (A): CB 16.630 16.630 19.226 -2.596
RESID 54 (A): H 8.420 8.420 8.349 0.071
RESID 55 (D): N 121.500 121.500 121.986 -0.486
RESID 55 (D): HA 4.340 4.340 4.372 -0.032
RESID 55 (D): CA 55.050 55.050 54.122 0.928
RESID 55 (D): CB 46.060 46.060 41.652 4.408
RESID 55 (D): H 8.470 8.470 7.835 0.635
RESID 56 (E): N 127.840 127.840 122.754 5.086
RESID 56 (E): HA 4.040 4.040 3.825 0.215
RESID 56 (E): CA 59.640 59.640 59.346 0.294
RESID 56 (E): CB 29.500 29.500 29.110 0.390
RESID 56 (E): H 9.230 9.230 8.869 0.361
RESID 57 (R): N 120.820 120.820 119.348 1.472
RESID 57 (R): HA 3.810 3.810 3.782 0.028
RESID 57 (R): CA 58.150 58.150 58.102 0.048
RESID 57 (R): CB 27.270 27.270 28.910 -1.640
RESID 57 (R): H 9.220 9.220 7.602 1.618
RESID 58 (A): N 121.590 121.590 121.625 -0.035
RESID 58 (A): HA 4.160 4.160 4.095 0.065
RESID 58 (A): CA 54.780 54.780 54.401 0.379
RESID 58 (A): CB 18.490 18.490 18.227 0.263
RESID 58 (A): H 6.680 6.680 8.314 -1.634
RESID 59 (A): N 118.970 118.970 121.721 -2.751
RESID 59 (A): HA 3.860 3.860 3.933 -0.073
RESID 59 (A): CA 55.020 55.020 55.281 -0.261
RESID 59 (A): CB 18.070 18.070 18.314 -0.244
RESID 59 (A): H 8.540 8.540 8.199 0.341
RESID 60 (G): N 104.160 104.160 106.550 -2.390
RESID 60 (G): CA 47.270 47.270 47.022 0.248
RESID 60 (G): H 8.210 8.210 7.741 0.469
RESID 61 (V): N 122.820 122.820 122.761 0.059
RESID 61 (V): HA 3.850 3.850 3.590 0.260
RESID 61 (V): CA 66.250 66.250 65.933 0.317
RESID 61 (V): CB 31.890 31.890 31.204 0.686
RESID 61 (V): H 7.310 7.310 7.611 -0.301
RESID 62 (L): N 120.310 120.310 119.567 0.743
RESID 62 (L): HA 3.980 3.980 4.240 -0.260
RESID 62 (L): CA 58.950 58.950 58.622 0.328
RESID 62 (L): CB 41.500 41.500 41.307 0.193
RESID 62 (L): H 8.090 8.090 8.627 -0.537
RESID 63 (R): N 119.440 119.440 119.598 -0.158
RESID 63 (R): HA 4.180 4.180 4.299 -0.119
RESID 63 (R): CA 59.450 59.450 58.900 0.550
RESID 63 (R): CB 30.380 30.380 29.583 0.797
RESID 63 (R): H 8.740 8.740 8.411 0.329
RESID 64 (A): N 122.560 122.560 121.556 1.004
RESID 64 (A): HA 4.030 4.030 4.087 -0.057
RESID 64 (A): CA 54.540 54.540 54.067 0.473
RESID 64 (A): CB 18.080 18.080 18.214 -0.134
RESID 64 (A): H 7.910 7.910 7.660 0.250
RESID 65 (H): N 112.690 112.690 114.350 -1.660
RESID 65 (H): HA 4.640 4.640 4.592 0.048
RESID 65 (H): CA 55.500 55.500 56.001 -0.501
RESID 65 (H): CB 30.320 30.320 30.053 0.267
RESID 65 (H): H 7.410 7.410 7.543 -0.133
RESID 66 (G): N 107.440 107.440 107.146 0.294
RESID 66 (G): CA 46.360 46.360 45.369 0.991
RESID 66 (G): H 7.850 7.850 7.456 0.394
RESID 67 (Y): N 119.940 119.940 120.479 -0.539
RESID 67 (Y): HA 4.800 4.800 4.782 0.018
RESID 67 (Y): CA 57.100 57.100 56.249 0.851
RESID 67 (Y): CB 39.860 39.860 39.042 0.818
RESID 67 (Y): H 8.380 8.380 8.182 0.198
RESID 68 (P): HA 4.560 4.560 4.513 0.047
RESID 68 (P): CA 62.600 62.600 62.993 -0.394
RESID 68 (P): CB 32.810 32.810 32.425 0.385
RESID 69 (T): N 100.660 100.660 108.502 -7.842
RESID 69 (T): HA 4.300 4.300 4.451 -0.151
RESID 69 (T): CA 61.250 61.250 61.405 -0.155
RESID 69 (T): CB 70.740 70.740 69.486 1.254
RESID 69 (T): H 7.860 7.860 8.141 -0.281
RESID 70 (D): N 122.880 122.880 122.638 0.242
RESID 70 (D): HA 4.410 4.410 4.872 -0.462
RESID 70 (D): CA 55.870 55.870 53.678 2.192
RESID 70 (D): CB 40.970 40.970 42.564 -1.594
RESID 70 (D): H 7.940 7.940 7.884 0.056
RESID 71 (H): N 121.720 121.720 124.566 -2.846
RESID 71 (H): HA 4.700 4.700 4.811 -0.111
RESID 71 (H): CA 57.390 57.390 55.925 1.466
RESID 71 (H): CB 35.340 35.340 33.339 2.001
RESID 71 (H): H 8.000 8.000 8.145 -0.145
RESID 72 (R): N 125.760 125.760 127.057 -1.297
RESID 72 (R): HA 4.290 4.290 5.000 -0.710
RESID 72 (R): CA 54.430 54.430 54.022 0.408
RESID 72 (R): CB 32.310 32.310 30.438 1.872
RESID 72 (R): H 7.230 7.230 8.193 -0.963
RESID 73 (A): N 127.970 127.970 129.347 -1.377
RESID 73 (A): HA 4.630 4.630 4.269 0.361
RESID 73 (A): CA 52.180 52.180 52.586 -0.406
RESID 73 (A): CB 18.900 18.900 20.460 -1.560
RESID 73 (A): H 9.090 9.090 8.431 0.659
RESID 74 (A): N 126.090 126.090 124.948 1.142
RESID 74 (A): HA 4.790 4.790 4.835 -0.045
RESID 74 (A): CA 50.970 50.970 50.547 0.423
RESID 74 (A): CB 23.620 23.620 21.818 1.802
RESID 74 (A): H 9.410 9.410 8.305 1.105
RESID 75 (Q): N 123.260 123.260 118.903 4.357
RESID 75 (Q): HA 4.950 4.950 4.661 0.289
RESID 75 (Q): CA 53.550 53.550 53.955 -0.405
RESID 75 (Q): CB 30.050 30.050 31.291 -1.241
RESID 75 (Q): H 8.800 8.800 8.349 0.451
RESID 76 (V): N 125.510 125.510 122.997 2.513
RESID 76 (V): HA 3.300 3.300 3.471 -0.171
RESID 76 (V): CA 63.580 63.580 63.783 -0.203
RESID 76 (V): CB 32.490 32.490 30.942 1.548
RESID 76 (V): H 8.550 8.550 7.904 0.646
RESID 77 (G): N 121.850 121.850 115.635 6.215
RESID 77 (G): CA 43.840 43.840 44.412 -0.572
RESID 77 (G): H 10.930 10.930 8.036 2.894
RESID 78 (T): N 115.210 115.210 115.989 -0.779
RESID 78 (T): HA 3.700 3.700 3.976 -0.276
RESID 78 (T): CA 66.440 66.440 67.733 -1.293
RESID 78 (T): CB 68.770 68.770 68.683 0.087
RESID 78 (T): H 8.540 8.540 8.380 0.160
RESID 79 (E): N 119.360 119.360 119.362 -0.002
RESID 79 (E): HA 3.960 3.960 3.958 0.002
RESID 79 (E): CA 59.030 59.030 59.009 0.021
RESID 79 (E): CB 29.060 29.060 28.381 0.679
RESID 79 (E): H 9.110 9.110 8.947 0.163
RESID 80 (H): N 118.380 118.380 117.546 0.834
RESID 80 (H): HA 3.940 3.940 4.338 -0.398
RESID 80 (H): CA 60.420 60.420 59.143 1.277
RESID 80 (H): CB 30.930 30.930 30.191 0.739
RESID 80 (H): H 7.040 7.040 7.489 -0.449
RESID 81 (L): N 114.010 114.010 119.894 -5.884
RESID 81 (L): HA 3.900 3.900 4.111 -0.211
RESID 81 (L): CA 56.680 56.680 56.791 -0.111
RESID 81 (L): CB 40.730 40.730 41.397 -0.667
RESID 81 (L): H 7.850 7.850 8.334 -0.484
RESID 82 (A): N 119.050 119.050 117.649 1.401
RESID 82 (A): HA 4.390 4.390 4.187 0.203
RESID 82 (A): CA 51.200 51.200 51.262 -0.062
RESID 82 (A): CB 19.180 19.180 18.924 0.256
RESID 82 (A): H 6.950 6.950 7.442 -0.492
RESID 83 (A): N 122.500 122.500 120.791 1.709
RESID 83 (A): HA 3.760 3.760 4.025 -0.265
RESID 83 (A): CA 53.350 53.350 52.036 1.314
RESID 83 (A): CB 17.320 17.320 19.608 -2.288
RESID 83 (A): H 7.280 7.280 7.219 0.061
RESID 84 (D): N 118.740 118.740 120.919 -2.179
RESID 84 (D): HA 4.410 4.410 4.788 -0.378
RESID 84 (D): CA 57.640 57.640 56.356 1.284
RESID 84 (D): CB 42.900 42.900 42.305 0.595
RESID 84 (D): H 8.440 8.440 8.562 -0.122
RESID 85 (L): N 115.180 115.180 118.783 -3.603
RESID 85 (L): HA 4.180 4.180 4.883 -0.703
RESID 85 (L): CA 55.040 55.040 54.006 1.034
RESID 85 (L): CB 45.170 45.170 44.798 0.372
RESID 85 (L): H 7.280 7.280 8.165 -0.885
RESID 86 (L): N 128.140 128.140 127.581 0.559
RESID 86 (L): HA 4.690 4.690 5.011 -0.321
RESID 86 (L): CA 55.380 55.380 53.210 2.170
RESID 86 (L): CB 42.170 42.170 41.917 0.253
RESID 86 (L): H 8.780 8.780 8.961 -0.181
RESID 87 (V): N 122.630 122.630 126.806 -4.176
RESID 87 (V): HA 4.630 4.630 4.527 0.103
RESID 87 (V): CA 59.910 59.910 62.629 -2.719
RESID 87 (V): CB 30.840 30.840 30.441 0.399
RESID 87 (V): H 9.010 9.010 8.009 1.001
RESID 88 (A): N 129.820 129.820 131.884 -2.064
RESID 88 (A): HA 4.520 4.520 4.919 -0.399
RESID 88 (A): CA 50.780 50.780 51.431 -0.651
RESID 88 (A): CB 20.780 20.780 21.327 -0.547
RESID 88 (A): H 8.590 8.590 9.222 -0.632
RESID 89 (L): N 129.280 129.280 119.457 9.823
RESID 89 (L): HA 4.310 4.310 4.606 -0.296
RESID 89 (L): CA 55.450 55.450 54.315 1.135
RESID 89 (L): CB 38.020 38.020 41.569 -3.549
RESID 89 (L): H 8.570 8.570 8.541 0.029
RESID 90 (D): N 126.910 126.910 114.983 11.927
RESID 90 (D): HA 4.800 4.800 4.688 0.112
RESID 90 (D): CA 52.950 52.950 53.087 -0.137
RESID 90 (D): CB 43.810 43.810 41.941 1.869
RESID 90 (D): H 11.450 11.450 7.397 4.053
RESID 91 (R): N 116.950 116.950 117.342 -0.392
RESID 91 (R): HA 4.020 4.020 3.966 0.054
RESID 91 (R): CA 58.830 58.830 58.896 -0.066
RESID 91 (R): CB 30.280 30.280 29.815 0.465
RESID 91 (R): H 8.650 8.650 8.609 0.041
RESID 92 (N): N 120.740 120.740 119.646 1.094
RESID 92 (N): HA 4.380 4.380 4.598 -0.218
RESID 92 (N): CA 56.130 56.130 55.648 0.482
RESID 92 (N): CB 37.620 37.620 38.054 -0.434
RESID 92 (N): H 8.610 8.610 8.034 0.576
RESID 93 (H): N 121.170 121.170 120.241 0.929
RESID 93 (H): HA 4.190 4.190 4.235 -0.045
RESID 93 (H): CA 59.510 59.510 59.118 0.392
RESID 93 (H): CB 31.380 31.380 29.804 1.576
RESID 93 (H): H 7.430 7.430 9.083 -1.653
RESID 94 (A): N 118.270 118.270 121.116 -2.846
RESID 94 (A): HA 3.740 3.740 3.982 -0.242
RESID 94 (A): CA 55.500 55.500 55.432 0.068
RESID 94 (A): CB 17.970 17.970 18.357 -0.387
RESID 94 (A): H 7.190 7.190 8.056 -0.866
RESID 95 (R): N 117.190 117.190 119.186 -1.996
RESID 95 (R): HA 3.910 3.910 4.050 -0.140
RESID 95 (R): CA 59.500 59.500 59.275 0.225
RESID 95 (R): CB 30.230 30.230 29.991 0.239
RESID 95 (R): H 7.600 7.600 7.548 0.052
RESID 96 (L): N 120.700 120.700 119.597 1.103
RESID 96 (L): HA 4.080 4.080 3.993 0.087
RESID 96 (L): CA 57.900 57.900 57.683 0.217
RESID 96 (L): CB 41.340 41.340 41.714 -0.374
RESID 96 (L): H 7.990 7.990 7.854 0.136
RESID 97 (L): N 118.390 118.390 118.439 -0.049
RESID 97 (L): HA 3.910 3.910 3.855 0.055
RESID 97 (L): CA 58.100 58.100 58.086 0.014
RESID 97 (L): CB 41.890 41.890 41.192 0.698
RESID 97 (L): H 8.210 8.210 8.232 -0.022
RESID 98 (R): N 117.470 117.470 118.230 -0.760
RESID 98 (R): HA 4.480 4.480 4.079 0.401
RESID 98 (R): CA 58.360 58.360 59.006 -0.646
RESID 98 (R): CB 28.740 28.740 29.623 -0.884
RESID 98 (R): H 7.740 7.740 7.791 -0.051
RESID 99 (Q): N 121.400 121.400 118.691 2.709
RESID 99 (Q): HA 4.070 4.070 4.174 -0.104
RESID 99 (Q): CA 58.680 58.680 58.198 0.482
RESID 99 (Q): CB 28.320 28.320 28.232 0.088
RESID 99 (Q): H 8.030 8.030 8.021 0.009
RESID 100 (L): N 118.940 118.940 116.972 1.968
RESID 100 (L): HA 4.260 4.260 4.222 0.038
RESID 100 (L): CA 55.460 55.460 55.378 0.082
RESID 100 (L): CB 42.240 42.240 42.389 -0.149
RESID 100 (L): H 7.780 7.780 7.949 -0.169
RESID 101 (G): N 105.740 105.740 104.142 1.598
RESID 101 (G): CA 45.030 45.030 44.270 0.760
RESID 101 (G): H 7.700 7.700 7.590 0.110
RESID 102 (V): N 122.330 122.330 121.441 0.889
RESID 102 (V): HA 3.630 3.630 4.076 -0.446
RESID 102 (V): CA 63.600 63.600 62.311 1.289
RESID 102 (V): CB 31.490 31.490 33.302 -1.812
RESID 102 (V): H 7.520 7.520 7.947 -0.427
RESID 103 (E): N 128.990 128.990 114.659 14.331
RESID 103 (E): HA 4.170 4.170 4.459 -0.289
RESID 103 (E): CA 56.920 56.920 55.010 1.910
RESID 103 (E): CB 28.950 28.950 32.846 -3.896
RESID 103 (E): H 9.210 9.210 8.079 1.131
RESID 104 (A): N 124.410 124.410 123.214 1.196
RESID 104 (A): HA 3.760 3.760 4.223 -0.463
RESID 104 (A): CA 55.640 55.640 55.021 0.619
RESID 104 (A): CB 18.140 18.140 18.692 -0.552
RESID 104 (A): H 8.500 8.500 8.752 -0.252
RESID 105 (A): N 115.110 115.110 120.448 -5.338
RESID 105 (A): HA 4.130 4.130 4.199 -0.069
RESID 105 (A): CA 54.040 54.040 54.846 -0.806
RESID 105 (A): CB 19.060 19.060 18.582 0.478
RESID 105 (A): H 8.270 8.270 8.406 -0.136
RESID 106 (R): N 115.080 115.080 114.876 0.204
RESID 106 (R): HA 4.460 4.460 4.812 -0.352
RESID 106 (R): CA 56.510 56.510 56.857 -0.347
RESID 106 (R): CB 32.370 32.370 31.878 0.492
RESID 106 (R): H 7.740 7.740 7.758 -0.018
RESID 107 (V): N 118.170 118.170 121.415 -3.245
RESID 107 (V): HA 5.070 5.070 4.086 0.984
RESID 107 (V): CA 60.640 60.640 62.100 -1.460
RESID 107 (V): CB 33.600 33.600 32.379 1.221
RESID 107 (V): H 7.290 7.290 8.325 -1.035
RESID 108 (R): N 124.250 124.250 128.340 -4.090
RESID 108 (R): HA 4.620 4.620 4.623 -0.003
RESID 108 (R): CA 51.890 51.890 52.653 -0.763
RESID 108 (R): CB 34.980 34.980 34.125 0.855
RESID 108 (R): H 8.420 8.420 8.756 -0.336
RESID 109 (M): N 119.570 119.570 121.459 -1.889
RESID 109 (M): HA 4.960 4.960 4.803 0.157
RESID 109 (M): CA 53.820 53.820 54.324 -0.504
RESID 109 (M): CB 30.680 30.680 32.257 -1.577
RESID 109 (M): H 8.890 8.890 8.591 0.299
RESID 110 (L): N 128.660 128.660 126.560 2.100
RESID 110 (L): HA 3.960 3.960 4.271 -0.311
RESID 110 (L): CA 59.600 59.600 59.045 0.555
RESID 110 (L): CB 41.080 41.080 41.584 -0.504
RESID 110 (L): H 9.200 9.200 9.057 0.143
RESID 111 (R): N 111.910 111.910 116.512 -4.602
RESID 111 (R): HA 3.950 3.950 4.027 -0.077
RESID 111 (R): CA 59.920 59.920 58.725 1.195
RESID 111 (R): CB 28.500 28.500 29.492 -0.992
RESID 111 (R): H 8.930 8.930 8.596 0.334
RESID 112 (S): N 114.800 114.800 114.807 -0.007
RESID 112 (S): HA 4.290 4.290 4.220 0.070
RESID 112 (S): CA 60.880 60.880 59.723 1.157
RESID 112 (S): CB 63.190 63.190 62.317 0.873
RESID 112 (S): H 7.680 7.680 7.579 0.101
RESID 113 (F): N 119.260 119.260 118.301 0.959
RESID 113 (F): HA 4.350 4.350 4.435 -0.085
RESID 113 (F): CA 59.930 59.930 58.845 1.085
RESID 113 (F): CB 39.720 39.720 39.620 0.100
RESID 113 (F): H 7.600 7.600 7.529 0.071
RESID 114 (D): N 121.170 121.170 121.425 -0.255
RESID 114 (D): HA 5.020 5.020 4.952 0.068
RESID 114 (D): CA 51.100 51.100 52.556 -1.456
RESID 114 (D): CB 42.510 42.510 41.768 0.742
RESID 114 (D): H 7.430 7.430 7.609 -0.179
RESID 115 (P): HA 4.490 4.490 4.329 0.161
RESID 115 (P): CA 64.350 64.350 64.585 -0.235
RESID 115 (P): CB 32.270 32.270 32.169 0.101
RESID 116 (R): N 117.910 117.910 115.041 2.869
RESID 116 (R): HA 4.270 4.270 4.405 -0.135
RESID 116 (R): CA 56.450 56.450 56.055 0.395
RESID 116 (R): CB 29.960 29.960 29.962 -0.002
RESID 116 (R): H 8.580 8.580 7.769 0.811
RESID 117 (S): N 116.130 116.130 118.216 -2.086
RESID 117 (S): HA 3.980 3.980 4.301 -0.321
RESID 117 (S): CA 59.790 59.790 58.312 1.478
RESID 117 (S): CB 63.760 63.760 61.096 2.664
RESID 117 (S): H 7.950 7.950 7.601 0.349
RESID 118 (G): N 110.080 110.080 111.789 -1.709
RESID 118 (G): CA 45.370 45.370 46.210 -0.840
RESID 118 (G): H 8.150 8.150 8.339 -0.189
RESID 119 (T): HA 4.020 4.020 4.423 -0.403
RESID 119 (T): CA 63.290 63.290 62.867 0.423
RESID 119 (T): CB 69.140 69.140 69.559 -0.419
RESID 120 (H): HA 4.570 4.570 4.707 -0.137
RESID 120 (H): CA 56.010 56.010 55.271 0.739
RESID 120 (H): CB 30.990 30.990 32.389 -1.399
RESID 121 (A): N 125.880 125.880 125.110 0.770
RESID 121 (A): HA 4.340 4.340 4.575 -0.235
RESID 121 (A): CA 51.510 51.510 51.815 -0.305
RESID 121 (A): CB 18.600 18.600 20.184 -1.584
RESID 121 (A): H 7.980 7.980 8.471 -0.491
RESID 122 (L): N 119.810 119.810 121.291 -1.481
RESID 122 (L): HA 4.280 4.280 4.447 -0.167
RESID 122 (L): CA 54.490 54.490 54.533 -0.043
RESID 122 (L): CB 43.700 43.700 41.517 2.183
RESID 122 (L): H 7.810 7.810 8.329 -0.519
RESID 123 (D): N 119.050 119.050 117.970 1.080
RESID 123 (D): HA 4.570 4.570 4.591 -0.021
RESID 123 (D): CA 55.320 55.320 53.397 1.923
RESID 123 (D): CB 42.670 42.670 43.498 -0.828
RESID 123 (D): H 8.270 8.270 7.351 0.919
RESID 124 (V): N 121.970 121.970 123.325 -1.355
RESID 124 (V): HA 4.260 4.260 4.284 -0.024
RESID 124 (V): CA 62.310 62.310 60.380 1.931
RESID 124 (V): CB 30.780 30.780 34.306 -3.526
RESID 124 (V): H 7.930 7.930 7.918 0.012
RESID 125 (E): N 129.490 129.490 124.256 5.234
RESID 125 (E): HA 4.080 4.080 4.078 0.002
RESID 125 (E): CA 57.010 57.010 56.561 0.449
RESID 125 (E): CB 29.800 29.800 30.223 -0.423
RESID 125 (E): H 9.100 9.100 8.369 0.731
RESID 126 (D): N 122.300 122.300 118.123 4.177
RESID 126 (D): HA 4.110 4.110 4.878 -0.768
RESID 126 (D): CA 51.720 51.720 51.457 0.263
RESID 126 (D): CB 42.520 42.520 42.582 -0.062
RESID 126 (D): H 8.630 8.630 8.221 0.409
RESID 127 (P): HA 4.550 4.550 4.407 0.143
RESID 127 (P): CA 62.600 62.600 63.463 -0.863
RESID 127 (P): CB 30.980 30.980 32.877 -1.897
RESID 128 (Y): N 122.380 122.380 121.286 1.094
RESID 128 (Y): HA 3.800 3.800 4.280 -0.480
RESID 128 (Y): CA 63.120 63.120 59.340 3.780
RESID 128 (Y): CB 39.390 39.390 40.435 -1.045
RESID 128 (Y): H 8.670 8.670 9.197 -0.527
RESID 129 (Y): N 116.300 116.300 112.895 3.405
RESID 129 (Y): HA 4.490 4.490 4.799 -0.309
RESID 129 (Y): CA 58.480 58.480 57.453 1.028
RESID 129 (Y): CB 36.660 36.660 39.450 -2.790
RESID 129 (Y): H 8.680 8.680 7.719 0.961
RESID 130 (G): N 110.870 110.870 110.806 0.064
RESID 130 (G): CA 44.080 44.080 44.835 -0.755
RESID 130 (G): H 8.060 8.060 8.483 -0.423
RESID 131 (D): N 121.590 121.590 118.268 3.322
RESID 131 (D): HA 5.070 5.070 4.523 0.547
RESID 131 (D): CA 52.000 52.000 51.776 0.224
RESID 131 (D): CB 43.600 43.600 42.191 1.409
RESID 131 (D): H 9.290 9.290 7.335 1.955
RESID 132 (H): HA 4.110 4.110 4.134 -0.024
RESID 132 (H): CA 61.570 61.570 60.279 1.291
RESID 132 (H): CB 30.480 30.480 30.212 0.268
RESID 133 (S): N 115.370 115.370 113.266 2.104
RESID 133 (S): HA 4.180 4.180 4.196 -0.016
RESID 133 (S): CA 62.070 62.070 62.276 -0.206
RESID 133 (S): CB 62.160 62.160 62.955 -0.795
RESID 133 (S): H 8.420 8.420 9.032 -0.612
RESID 134 (D): N 123.360 123.360 122.143 1.217
RESID 134 (D): HA 4.530 4.530 4.489 0.041
RESID 134 (D): CA 58.040 58.040 56.910 1.130
RESID 134 (D): CB 40.810 40.810 40.505 0.305
RESID 134 (D): H 7.980 7.980 7.555 0.425
RESID 135 (F): N 118.940 118.940 118.333 0.607
RESID 135 (F): HA 3.800 3.800 4.255 -0.455
RESID 135 (F): CA 62.820 62.820 59.261 3.559
RESID 135 (F): CB 39.350 39.350 37.955 1.395
RESID 135 (F): H 7.850 7.850 7.866 -0.016
RESID 136 (E): N 121.410 121.410 118.054 3.356
RESID 136 (E): HA 4.180 4.180 4.189 -0.009
RESID 136 (E): CA 59.500 59.500 59.439 0.061
RESID 136 (E): CB 28.990 28.990 29.248 -0.258
RESID 136 (E): H 8.150 8.150 8.291 -0.141
RESID 137 (E): N 121.530 121.530 121.536 -0.006
RESID 137 (E): HA 4.290 4.290 4.188 0.102
RESID 137 (E): CA 59.400 59.400 59.162 0.238
RESID 137 (E): CB 28.890 28.890 29.064 -0.174
RESID 137 (E): H 7.870 7.870 7.878 -0.008
RESID 138 (V): N 119.930 119.930 120.084 -0.154
RESID 138 (V): HA 3.480 3.480 3.613 -0.133
RESID 138 (V): CA 67.080 67.080 66.455 0.625
RESID 138 (V): CB 31.350 31.350 31.614 -0.264
RESID 138 (V): H 7.770 7.770 7.675 0.095
RESID 139 (F): N 119.130 119.130 121.097 -1.967
RESID 139 (F): HA 3.560 3.560 4.070 -0.510
RESID 139 (F): CA 62.680 62.680 61.443 1.237
RESID 139 (F): CB 39.170 39.170 38.895 0.274
RESID 139 (F): H 8.050 8.050 8.220 -0.170
RESID 140 (A): N 121.040 121.040 121.831 -0.791
RESID 140 (A): HA 3.990 3.990 4.228 -0.238
RESID 140 (A): CA 55.120 55.120 54.731 0.389
RESID 140 (A): CB 18.300 18.300 18.409 -0.109
RESID 140 (A): H 8.010 8.010 8.148 -0.138
RESID 141 (V): N 118.550 118.550 118.697 -0.147
RESID 141 (V): HA 3.810 3.810 3.561 0.249
RESID 141 (V): CA 65.600 65.600 66.493 -0.893
RESID 141 (V): CB 31.450 31.450 31.017 0.433
RESID 141 (V): H 8.300 8.300 8.023 0.277
RESID 142 (I): N 121.410 121.410 119.711 1.699
RESID 142 (I): HA 3.390 3.390 3.374 0.016
RESID 142 (I): CA 66.050 66.050 65.407 0.643
RESID 142 (I): CB 37.310 37.310 37.684 -0.374
RESID 142 (I): H 8.150 8.150 8.195 -0.045
RESID 143 (E): N 119.630 119.630 119.150 0.480
RESID 143 (E): HA 3.540 3.540 3.652 -0.112
RESID 143 (E): CA 59.760 59.760 59.078 0.682
RESID 143 (E): CB 29.730 29.730 28.804 0.926
RESID 143 (E): H 8.640 8.640 8.101 0.539
RESID 144 (S): N 110.920 110.920 114.075 -3.155
RESID 144 (S): HA 4.230 4.230 4.234 -0.004
RESID 144 (S): CA 60.810 60.810 60.295 0.515
RESID 144 (S): CB 63.610 63.610 63.456 0.154
RESID 144 (S): H 7.640 7.640 7.676 -0.036
RESID 145 (A): N 123.110 123.110 124.409 -1.299
RESID 145 (A): HA 4.120 4.120 4.228 -0.108
RESID 145 (A): CA 53.400 53.400 54.050 -0.650
RESID 145 (A): CB 20.880 20.880 18.344 2.536
RESID 145 (A): H 7.500 7.500 7.618 -0.118
RESID 146 (L): N 114.220 114.220 119.468 -5.248
RESID 146 (L): HA 3.940 3.940 3.679 0.261
RESID 146 (L): CA 59.050 59.050 59.291 -0.241
RESID 146 (L): CB 39.460 39.460 39.193 0.267
RESID 146 (L): H 7.410 7.410 7.907 -0.497
RESID 147 (P): HA 4.450 4.450 4.340 0.110
RESID 147 (P): CA 67.840 67.840 64.339 3.501
RESID 147 (P): CB 31.220 31.220 31.126 0.094
RESID 148 (G): N 102.590 102.590 106.385 -3.795
RESID 148 (G): CA 47.260 47.260 45.456 1.804
RESID 148 (G): H 7.960 7.960 7.894 0.066
RESID 149 (L): N 128.060 128.060 123.851 4.209
RESID 149 (L): HA 3.630 3.630 3.386 0.244
RESID 149 (L): CA 57.350 57.350 57.494 -0.144
RESID 149 (L): CB 41.200 41.200 41.558 -0.358
RESID 149 (L): H 7.620 7.620 8.488 -0.868
RESID 150 (H): N 120.730 120.730 118.245 2.485
RESID 150 (H): HA 4.170 4.170 4.238 -0.068
RESID 150 (H): CA 62.380 62.380 59.983 2.397
RESID 150 (H): CB 30.510 30.510 29.823 0.687
RESID 150 (H): H 8.430 8.430 8.613 -0.183
RESID 151 (D): N 118.170 118.170 119.458 -1.288
RESID 151 (D): HA 4.420 4.420 4.426 -0.006
RESID 151 (D): CA 57.810 57.810 57.807 0.003
RESID 151 (D): CB 40.030 40.030 40.654 -0.624
RESID 151 (D): H 7.820 7.820 8.257 -0.437
RESID 152 (W): N 122.780 122.780 122.030 0.750
RESID 152 (W): HA 4.110 4.110 4.592 -0.482
RESID 152 (W): CA 62.610 62.610 61.313 1.297
RESID 152 (W): CB 29.790 29.790 29.993 -0.203
RESID 152 (W): H 7.900 7.900 7.856 0.044
RESID 153 (V): N 119.460 119.460 116.529 2.931
RESID 153 (V): HA 3.350 3.350 3.870 -0.520
RESID 153 (V): CA 66.980 66.980 66.427 0.553
RESID 153 (V): CB 31.900 31.900 31.355 0.545
RESID 153 (V): H 8.560 8.560 8.725 -0.165
RESID 154 (D): N 120.500 120.500 120.672 -0.172
RESID 154 (D): HA 4.200 4.200 4.260 -0.060
RESID 154 (D): CA 57.570 57.570 58.147 -0.577
RESID 154 (D): CB 39.860 39.860 40.964 -1.104
RESID 154 (D): H 8.530 8.530 8.296 0.234
RESID 155 (E): N 120.090 120.090 119.572 0.518
RESID 155 (E): HA 3.930 3.930 3.942 -0.012
RESID 155 (E): CA 59.160 59.160 59.251 -0.091
RESID 155 (E): CB 29.290 29.290 29.370 -0.080
RESID 155 (E): H 7.870 7.870 8.358 -0.488
RESID 156 (R): N 119.230 119.230 118.991 0.239
RESID 156 (R): HA 3.810 3.810 3.995 -0.185
RESID 156 (R): CA 56.990 56.990 57.101 -0.111
RESID 156 (R): CB 29.110 29.110 29.261 -0.151
RESID 156 (R): H 7.660 7.660 8.105 -0.445
RESID 157 (L): N 118.790 118.790 117.396 1.394
RESID 157 (L): HA 4.100 4.100 4.103 -0.003
RESID 157 (L): CA 56.680 56.680 57.566 -0.886
RESID 157 (L): CB 41.690 41.690 40.782 0.908
RESID 157 (L): H 8.470 8.470 8.245 0.225
RESID 158 (A): N 120.760 120.760 121.191 -0.431
RESID 158 (A): HA 4.190 4.190 4.151 0.039
RESID 158 (A): CA 53.280 53.280 54.460 -1.180
RESID 158 (A): CB 18.390 18.390 19.020 -0.630
RESID 158 (A): H 7.490 7.490 7.739 -0.249
RESID 159 (R): N 117.810 117.810 116.220 1.590
RESID 159 (R): HA 4.210 4.210 4.095 0.115
RESID 159 (R): CA 56.780 56.780 57.555 -0.775
RESID 159 (R): CB 30.530 30.530 29.798 0.732
RESID 159 (R): H 7.650 7.650 7.982 -0.332
RESID 160 (N): N 118.560 118.560 118.192 0.368
RESID 160 (N): HA 4.740 4.740 4.693 0.047
RESID 160 (N): CA 53.250 53.250 52.871 0.379
RESID 160 (N): CB 39.170 39.170 39.386 -0.216
RESID 160 (N): H 8.100 8.100 7.835 0.265
RESID 161 (G): N 108.900 108.900 107.686 1.214
RESID 161 (G): CA 44.730 44.730 42.843 1.887
RESID 161 (G): H 7.980 7.980 7.456 0.524
RESID 162 (P): HA 4.460 4.460 4.516 -0.056
RESID 162 (P): CA 63.450 63.450 63.346 0.104
RESID 162 (P): CB 32.200 32.200 32.209 -0.009
N HA C CA CB H
RESID 2 (S): -1.596 -0.289 ----- 0.312 0.095 -0.011
RESID 3 (D): 3.713 0.051 ----- 0.433 -0.267 0.069
RESID 4 (P): ----- 0.013 ----- 0.368 -0.607 -----
RESID 5 (L): 3.199 0.126 ----- 0.042 1.635 -0.355
RESID 6 (H): 9.780 1.055 ----- -2.571 0.978 1.392
RESID 7 (V): 2.044 -0.317 ----- -0.902 2.914 -0.061
RESID 8 (T): -1.024 0.444 ----- -0.515 0.941 -1.018
RESID 9 (F): -2.428 0.226 ----- 0.233 3.130 0.071
RESID 10 (V): -0.667 -0.017 ----- -0.498 2.603 -0.542
RESID 11 (C): -2.452 -1.326 ----- 1.650 -1.005 -0.643
RESID 12 (T): ----- 0.828 ----- 1.052 1.819 -----
RESID 13 (G): ----- ----- ----- -0.291 ----- -----
RESID 14 (N): 2.633 -0.435 ----- 0.605 3.235 0.634
RESID 15 (I): -9.547 0.047 ----- 2.422 4.119 -0.908
RESID 16 (C): -1.105 -0.294 ----- 2.081 -0.052 -0.083
RESID 18 (S): 7.113 -0.320 ----- -0.565 3.512 2.869
RESID 19 (P): ----- -0.141 ----- 0.165 -2.223 -----
RESID 20 (M): -5.889 -0.157 ----- 0.396 0.939 -1.125
RESID 21 (A): -1.820 -0.417 ----- 0.648 -0.896 -0.832
RESID 22 (E): -3.394 -0.767 ----- -0.416 -0.113 0.146
RESID 23 (K): -1.915 -0.261 ----- -0.385 -1.654 0.438
RESID 24 (M): -4.901 0.511 ----- -1.008 2.918 0.033
RESID 25 (F): 2.609 -0.255 ----- 1.808 2.201 0.412
RESID 26 (A): -5.032 0.428 ----- 0.893 0.440 1.181
RESID 27 (Q): -0.702 -0.002 ----- 0.703 0.442 -0.151
RESID 28 (Q): -2.139 0.099 ----- 0.386 -0.797 0.657
RESID 29 (L): -0.032 0.103 ----- 0.270 0.544 0.297
RESID 30 (R): 3.463 -0.031 ----- 0.736 0.179 0.362
RESID 31 (H): 1.261 0.137 ----- -0.656 0.501 0.220
RESID 32 (R): -1.544 0.140 ----- -0.099 -0.380 -0.163
RESID 33 (G): -2.017 ----- ----- 1.136 ----- -0.392
RESID 34 (L): 2.956 -0.107 ----- 0.388 0.608 -0.439
RESID 35 (G): -0.268 ----- ----- -0.401 ----- 1.017
RESID 36 (D): -4.086 0.237 ----- -1.436 0.574 0.231
RESID 37 (A): -0.389 0.037 ----- -0.354 0.440 -0.241
RESID 38 (V): -1.340 0.343 ----- -0.225 0.158 -0.604
RESID 39 (R): 1.218 0.112 ----- 1.321 1.646 1.272
RESID 40 (V): 3.355 0.845 ----- -0.716 -0.541 0.125
RESID 41 (T): 0.889 -0.023 ----- 0.663 2.753 -0.043
RESID 42 (S): -3.656 0.598 ----- 0.089 -0.895 -0.576
RESID 43 (A): -0.648 -0.853 ----- -0.654 -1.310 -0.381
RESID 44 (G): -2.898 ----- ----- -1.731 ----- 0.518
RESID 45 (T): -1.850 -0.042 ----- 0.265 -0.754 0.592
RESID 46 (G): 1.848 ----- ----- -0.018 ----- 0.559
RESID 47 (N): -3.939 0.170 ----- -2.522 1.922 -0.016
RESID 48 (W): -3.974 -0.526 ----- 0.250 -0.416 -1.612
RESID 49 (H): -3.782 0.097 ----- -1.443 0.951 0.229
RESID 50 (V): -2.123 -0.609 ----- 1.000 -0.124 -0.449
RESID 51 (G): -1.309 ----- ----- -0.776 ----- -0.035
RESID 52 (S): 0.975 -0.231 ----- 1.799 -0.541 0.346
RESID 53 (C): 0.632 -0.732 ----- 1.952 -3.023 -0.350
RESID 54 (A): -5.736 -0.043 ----- -0.478 -2.596 0.071
RESID 55 (D): -0.486 -0.032 ----- 0.928 4.408 0.635
RESID 56 (E): 5.086 0.215 ----- 0.294 0.390 0.361
RESID 57 (R): 1.472 0.028 ----- 0.048 -1.640 1.618
RESID 58 (A): -0.035 0.065 ----- 0.379 0.263 -1.634
RESID 59 (A): -2.751 -0.073 ----- -0.261 -0.244 0.341
RESID 60 (G): -2.390 ----- ----- 0.248 ----- 0.469
RESID 61 (V): 0.059 0.260 ----- 0.317 0.686 -0.301
RESID 62 (L): 0.743 -0.260 ----- 0.328 0.193 -0.537
RESID 63 (R): -0.158 -0.119 ----- 0.550 0.797 0.329
RESID 64 (A): 1.004 -0.057 ----- 0.473 -0.134 0.250
RESID 65 (H): -1.660 0.048 ----- -0.501 0.267 -0.133
RESID 66 (G): 0.294 ----- ----- 0.991 ----- 0.394
RESID 67 (Y): -0.539 0.018 ----- 0.851 0.818 0.198
RESID 68 (P): ----- 0.047 ----- -0.394 0.385 -----
RESID 69 (T): -7.842 -0.151 ----- -0.155 1.254 -0.281
RESID 70 (D): 0.242 -0.462 ----- 2.192 -1.594 0.056
RESID 71 (H): -2.846 -0.111 ----- 1.466 2.001 -0.145
RESID 72 (R): -1.297 -0.710 ----- 0.408 1.872 -0.963
RESID 73 (A): -1.377 0.361 ----- -0.406 -1.560 0.659
RESID 74 (A): 1.142 -0.045 ----- 0.423 1.802 1.105
RESID 75 (Q): 4.357 0.289 ----- -0.405 -1.241 0.451
RESID 76 (V): 2.513 -0.171 ----- -0.203 1.548 0.646
RESID 77 (G): 6.215 ----- ----- -0.572 ----- 2.894
RESID 78 (T): -0.779 -0.276 ----- -1.293 0.087 0.160
RESID 79 (E): -0.002 0.002 ----- 0.021 0.679 0.163
RESID 80 (H): 0.834 -0.398 ----- 1.277 0.739 -0.449
RESID 81 (L): -5.884 -0.211 ----- -0.111 -0.667 -0.484
RESID 82 (A): 1.401 0.203 ----- -0.062 0.256 -0.492
RESID 83 (A): 1.709 -0.265 ----- 1.314 -2.288 0.061
RESID 84 (D): -2.179 -0.378 ----- 1.284 0.595 -0.122
RESID 85 (L): -3.603 -0.703 ----- 1.034 0.372 -0.885
RESID 86 (L): 0.559 -0.321 ----- 2.170 0.253 -0.181
RESID 87 (V): -4.176 0.103 ----- -2.719 0.399 1.001
RESID 88 (A): -2.064 -0.399 ----- -0.651 -0.547 -0.632
RESID 89 (L): 9.823 -0.296 ----- 1.135 -3.549 0.029
RESID 90 (D): 11.927 0.112 ----- -0.137 1.869 4.053
RESID 91 (R): -0.392 0.054 ----- -0.066 0.465 0.041
RESID 92 (N): 1.094 -0.218 ----- 0.482 -0.434 0.576
RESID 93 (H): 0.929 -0.045 ----- 0.392 1.576 -1.653
RESID 94 (A): -2.846 -0.242 ----- 0.068 -0.387 -0.866
RESID 95 (R): -1.996 -0.140 ----- 0.225 0.239 0.052
RESID 96 (L): 1.103 0.087 ----- 0.217 -0.374 0.136
RESID 97 (L): -0.049 0.055 ----- 0.014 0.698 -0.022
RESID 98 (R): -0.760 0.401 ----- -0.646 -0.884 -0.051
RESID 99 (Q): 2.709 -0.104 ----- 0.482 0.088 0.009
RESID 100 (L): 1.968 0.038 ----- 0.082 -0.149 -0.169
RESID 101 (G): 1.598 ----- ----- 0.760 ----- 0.110
RESID 102 (V): 0.889 -0.446 ----- 1.289 -1.812 -0.427
RESID 103 (E): 14.331 -0.289 ----- 1.910 -3.896 1.131
RESID 104 (A): 1.196 -0.463 ----- 0.619 -0.552 -0.252
RESID 105 (A): -5.338 -0.069 ----- -0.806 0.478 -0.136
RESID 106 (R): 0.204 -0.352 ----- -0.347 0.492 -0.018
RESID 107 (V): -3.245 0.984 ----- -1.460 1.221 -1.035
RESID 108 (R): -4.090 -0.003 ----- -0.763 0.855 -0.336
RESID 109 (M): -1.889 0.157 ----- -0.504 -1.577 0.299
RESID 110 (L): 2.100 -0.311 ----- 0.555 -0.504 0.143
RESID 111 (R): -4.602 -0.077 ----- 1.195 -0.992 0.334
RESID 112 (S): -0.007 0.070 ----- 1.157 0.873 0.101
RESID 113 (F): 0.959 -0.085 ----- 1.085 0.100 0.071
RESID 114 (D): -0.255 0.068 ----- -1.456 0.742 -0.179
RESID 115 (P): ----- 0.161 ----- -0.235 0.101 -----
RESID 116 (R): 2.869 -0.135 ----- 0.395 -0.002 0.811
RESID 117 (S): -2.086 -0.321 ----- 1.478 2.664 0.349
RESID 118 (G): -1.709 ----- ----- -0.840 ----- -0.189
RESID 119 (T): ----- -0.403 ----- 0.423 -0.419 -----
RESID 120 (H): ----- -0.137 ----- 0.739 -1.399 -----
RESID 121 (A): 0.770 -0.235 ----- -0.305 -1.584 -0.491
RESID 122 (L): -1.481 -0.167 ----- -0.043 2.183 -0.519
RESID 123 (D): 1.080 -0.021 ----- 1.923 -0.828 0.919
RESID 124 (V): -1.355 -0.024 ----- 1.931 -3.526 0.012
RESID 125 (E): 5.234 0.002 ----- 0.449 -0.423 0.731
RESID 126 (D): 4.177 -0.768 ----- 0.263 -0.062 0.409
RESID 127 (P): ----- 0.143 ----- -0.863 -1.897 -----
RESID 128 (Y): 1.094 -0.480 ----- 3.780 -1.045 -0.527
RESID 129 (Y): 3.405 -0.309 ----- 1.028 -2.790 0.961
RESID 130 (G): 0.064 ----- ----- -0.755 ----- -0.423
RESID 131 (D): 3.322 0.547 ----- 0.224 1.409 1.955
RESID 132 (H): ----- -0.024 ----- 1.291 0.268 -----
RESID 133 (S): 2.104 -0.016 ----- -0.206 -0.795 -0.612
RESID 134 (D): 1.217 0.041 ----- 1.130 0.305 0.425
RESID 135 (F): 0.607 -0.455 ----- 3.559 1.395 -0.016
RESID 136 (E): 3.356 -0.009 ----- 0.061 -0.258 -0.141
RESID 137 (E): -0.006 0.102 ----- 0.238 -0.174 -0.008
RESID 138 (V): -0.154 -0.133 ----- 0.625 -0.264 0.095
RESID 139 (F): -1.967 -0.510 ----- 1.237 0.274 -0.170
RESID 140 (A): -0.791 -0.238 ----- 0.389 -0.109 -0.138
RESID 141 (V): -0.147 0.249 ----- -0.893 0.433 0.277
RESID 142 (I): 1.699 0.016 ----- 0.643 -0.374 -0.045
RESID 143 (E): 0.480 -0.112 ----- 0.682 0.926 0.539
RESID 144 (S): -3.155 -0.004 ----- 0.515 0.154 -0.036
RESID 145 (A): -1.299 -0.108 ----- -0.650 2.536 -0.118
RESID 146 (L): -5.248 0.261 ----- -0.241 0.267 -0.497
RESID 147 (P): ----- 0.110 ----- 3.501 0.094 -----
RESID 148 (G): -3.795 ----- ----- 1.804 ----- 0.066
RESID 149 (L): 4.209 0.244 ----- -0.144 -0.358 -0.868
RESID 150 (H): 2.485 -0.068 ----- 2.397 0.687 -0.183
RESID 151 (D): -1.288 -0.006 ----- 0.003 -0.624 -0.437
RESID 152 (W): 0.750 -0.482 ----- 1.297 -0.203 0.044
RESID 153 (V): 2.931 -0.520 ----- 0.553 0.545 -0.165
RESID 154 (D): -0.172 -0.060 ----- -0.577 -1.104 0.234
RESID 155 (E): 0.518 -0.012 ----- -0.091 -0.080 -0.488
RESID 156 (R): 0.239 -0.185 ----- -0.111 -0.151 -0.445
RESID 157 (L): 1.394 -0.003 ----- -0.886 0.908 0.225
RESID 158 (A): -0.431 0.039 ----- -1.180 -0.630 -0.249
RESID 159 (R): 1.590 0.115 ----- -0.775 0.732 -0.332
RESID 160 (N): 0.368 0.047 ----- 0.379 -0.216 0.265
RESID 161 (G): 1.214 ----- ----- 1.887 ----- 0.524
RESID 162 (P): ----- -0.056 ----- 0.104 -0.009 -----
DATA CS_STAT_INFO N RMS: 3.297 ppm Count: 149 Average Difference: 0.000 +/- 3.308 ppm
DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 175 Average Difference: 0.046 +/- 0.378 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.082 ppm Count: 161 Average Difference: -0.292 +/- 1.046 ppm
DATA CS_STAT_INFO CB RMS: 1.422 ppm Count: 147 Average Difference: -0.160 +/- 1.418 ppm
DATA CS_STAT_INFO HN RMS: 0.742 ppm Count: 149 Average Difference: -0.073 +/- 0.741 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 119.499 0.351
RESID 1 (M): HA 4.500 4.500 4.750 -0.250
RESID 1 (M): CA 55.450 55.450 55.023 0.427
RESID 1 (M): CB 33.170 33.170 36.295 -3.125
RESID 1 (M): H 8.140 8.140 8.212 -0.072
RESID 2 (S): N 117.000 117.000 117.534 -0.534
RESID 2 (S): HA 4.430 4.430 4.463 -0.033
RESID 2 (S): CA 58.320 58.320 59.099 -0.779
RESID 2 (S): CB 63.990 63.990 63.729 0.261
RESID 2 (S): H 8.340 8.340 8.488 -0.148
RESID 3 (D): N 123.200 123.200 119.388 3.812
RESID 3 (D): HA 4.860 4.860 4.944 -0.084
RESID 3 (D): CA 52.880 52.880 52.306 0.574
RESID 3 (D): CB 40.800 40.800 41.312 -0.512
RESID 3 (D): H 8.260 8.260 7.845 0.415
RESID 4 (P): HA 4.400 4.400 4.651 -0.251
RESID 4 (P): CA 62.820 62.820 62.505 0.315
RESID 4 (P): CB 31.910 31.910 32.759 -0.849
RESID 5 (L): N 123.160 123.160 119.812 3.348
RESID 5 (L): HA 4.390 4.390 4.422 -0.032
RESID 5 (L): CA 55.280 55.280 54.980 0.300
RESID 5 (L): CB 44.350 44.350 43.730 0.620
RESID 5 (L): H 7.670 7.670 7.912 -0.242
RESID 6 (H): N 127.160 127.160 117.973 9.187
RESID 6 (H): HA 6.030 6.030 4.914 1.116
RESID 6 (H): CA 52.900 52.900 55.226 -2.326
RESID 6 (H): CB 32.130 32.130 30.955 1.175
RESID 6 (H): H 10.080 10.080 8.622 1.458
RESID 7 (V): N 128.620 128.620 127.210 1.410
RESID 7 (V): HA 4.500 4.500 4.870 -0.370
RESID 7 (V): CA 60.800 60.800 60.852 -0.052
RESID 7 (V): CB 34.800 34.800 31.098 3.702
RESID 7 (V): H 8.930 8.930 9.100 -0.170
RESID 8 (T): N 121.530 121.530 123.623 -2.093
RESID 8 (T): HA 5.270 5.270 4.700 0.570
RESID 8 (T): CA 58.520 58.520 59.339 -0.819
RESID 8 (T): CB 70.750 70.750 69.443 1.307
RESID 8 (T): H 7.970 7.970 9.034 -1.064
RESID 9 (F): N 125.360 125.360 128.481 -3.121
RESID 9 (F): HA 5.210 5.210 5.060 0.150
RESID 9 (F): CA 56.310 56.310 56.332 -0.022
RESID 9 (F): CB 42.830 42.830 39.959 2.872
RESID 9 (F): H 8.180 8.180 8.121 0.059
RESID 10 (V): N 121.120 121.120 120.380 0.740
RESID 10 (V): HA 5.360 5.360 5.396 -0.036
RESID 10 (V): CA 60.420 60.420 61.178 -0.759
RESID 10 (V): CB 35.550 35.550 34.242 1.308
RESID 10 (V): H 8.710 8.710 9.110 -0.400
RESID 11 (C): N 123.270 123.270 123.156 0.114
RESID 11 (C): HA 3.260 3.260 4.721 -1.461
RESID 11 (C): CA 57.630 57.630 55.233 2.397
RESID 11 (C): CB 30.350 30.350 31.020 -0.669
RESID 11 (C): H 7.940 7.940 8.583 -0.643
RESID 12 (T): HA 5.010 5.010 4.101 0.909
RESID 12 (T): CA 64.870 64.870 62.517 2.353
RESID 12 (T): CB 69.180 69.180 66.901 2.279
RESID 13 (G): CA 44.960 44.960 44.943 0.017
RESID 14 (N): N 119.960 119.960 117.445 2.515
RESID 14 (N): HA 3.930 3.930 4.313 -0.383
RESID 14 (N): CA 54.870 54.870 54.566 0.303
RESID 14 (N): CB 40.670 40.670 38.129 2.541
RESID 14 (N): H 9.280 9.280 8.142 1.138
RESID 15 (I): N 101.060 101.060 109.666 -8.606
RESID 15 (I): HA 4.680 4.680 4.716 -0.036
RESID 15 (I): CA 62.790 62.790 60.841 1.949
RESID 15 (I): CB 42.140 42.140 37.993 4.147
RESID 15 (I): H 7.100 7.100 8.069 -0.969
RESID 16 (C): N 116.020 116.020 119.637 -3.617
RESID 16 (C): HA 4.940 4.940 4.570 0.370
RESID 16 (C): CA 60.060 60.060 58.512 1.548
RESID 16 (C): CB 28.950 28.950 28.498 0.452
RESID 16 (C): H 7.700 7.700 7.643 0.057
RESID 18 (S): N 122.340 122.340 115.268 7.072
RESID 18 (S): HA 3.810 3.810 4.118 -0.308
RESID 18 (S): CA 62.710 62.710 63.511 -0.801
RESID 18 (S): CB 64.860 64.860 61.160 3.700
RESID 18 (S): H 11.420 11.420 7.635 3.785
RESID 19 (P): HA 3.970 3.970 4.366 -0.396
RESID 19 (P): CA 65.030 65.030 64.897 0.133
RESID 19 (P): CB 28.690 28.690 31.021 -2.331
RESID 20 (M): N 112.430 112.430 118.169 -5.739
RESID 20 (M): HA 3.730 3.730 3.986 -0.256
RESID 20 (M): CA 60.160 60.160 58.421 1.739
RESID 20 (M): CB 33.040 33.040 31.494 1.546
RESID 20 (M): H 6.310 6.310 7.522 -1.212
RESID 21 (A): N 117.800 117.800 120.244 -2.444
RESID 21 (A): HA 3.400 3.400 3.774 -0.374
RESID 21 (A): CA 54.990 54.990 54.537 0.453
RESID 21 (A): CB 16.490 16.490 17.586 -1.096
RESID 21 (A): H 6.550 6.550 7.453 -0.903
RESID 22 (E): N 115.520 115.520 118.782 -3.262
RESID 22 (E): HA 3.680 3.680 4.426 -0.746
RESID 22 (E): CA 59.550 59.550 59.965 -0.415
RESID 22 (E): CB 29.790 29.790 29.895 -0.105
RESID 22 (E): H 7.800 7.800 7.836 -0.036
RESID 23 (K): N 114.220 114.220 116.595 -2.375
RESID 23 (K): HA 4.000 4.000 4.217 -0.217
RESID 23 (K): CA 57.760 57.760 58.188 -0.428
RESID 23 (K): CB 30.800 30.800 32.378 -1.578
RESID 23 (K): H 8.040 8.040 7.637 0.403
RESID 24 (M): N 115.250 115.250 119.323 -4.073
RESID 24 (M): HA 3.950 3.950 3.858 0.092
RESID 24 (M): CA 57.980 57.980 59.088 -1.108
RESID 24 (M): CB 35.500 35.500 32.353 3.147
RESID 24 (M): H 7.610 7.610 7.578 0.032
RESID 25 (F): N 119.090 119.090 116.483 2.607
RESID 25 (F): HA 4.340 4.340 4.577 -0.237
RESID 25 (F): CA 60.030 60.030 58.654 1.377
RESID 25 (F): CB 39.460 39.460 36.963 2.497
RESID 25 (F): H 8.560 8.560 8.324 0.236
RESID 26 (A): N 117.830 117.830 123.053 -5.223
RESID 26 (A): HA 3.930 3.930 3.484 0.446
RESID 26 (A): CA 56.060 56.060 55.091 0.969
RESID 26 (A): CB 18.410 18.410 17.920 0.490
RESID 26 (A): H 8.800 8.800 7.615 1.185
RESID 27 (Q): N 117.550 117.550 118.521 -0.971
RESID 27 (Q): HA 4.050 4.050 4.021 0.029
RESID 27 (Q): CA 59.610 59.610 59.005 0.605
RESID 27 (Q): CB 28.450 28.450 27.910 0.540
RESID 27 (Q): H 7.690 7.690 7.898 -0.208
RESID 28 (Q): N 117.530 117.530 119.778 -2.248
RESID 28 (Q): HA 4.140 4.140 4.047 0.093
RESID 28 (Q): CA 59.180 59.180 58.866 0.314
RESID 28 (Q): CB 28.110 28.110 28.953 -0.842
RESID 28 (Q): H 8.210 8.210 7.563 0.647
RESID 29 (L): N 119.330 119.330 119.242 0.088
RESID 29 (L): HA 3.930 3.930 3.939 -0.009
RESID 29 (L): CA 58.080 58.080 57.813 0.267
RESID 29 (L): CB 41.900 41.900 41.357 0.543
RESID 29 (L): H 8.540 8.540 8.331 0.209
RESID 30 (R): N 120.880 120.880 117.482 3.398
RESID 30 (R): HA 3.970 3.970 3.993 -0.023
RESID 30 (R): CA 59.790 59.790 59.174 0.616
RESID 30 (R): CB 29.520 29.520 29.522 -0.002
RESID 30 (R): H 8.050 8.050 7.902 0.148
RESID 31 (H): N 119.770 119.770 118.145 1.625
RESID 31 (H): HA 4.550 4.550 4.434 0.116
RESID 31 (H): CA 58.080 58.080 58.573 -0.493
RESID 31 (H): CB 30.710 30.710 30.200 0.510
RESID 31 (H): H 8.440 8.440 8.440 -0.000
RESID 32 (R): N 115.430 115.430 117.104 -1.674
RESID 32 (R): HA 4.590 4.590 4.497 0.093
RESID 32 (R): CA 55.970 55.970 56.104 -0.134
RESID 32 (R): CB 31.220 31.220 31.732 -0.512
RESID 32 (R): H 7.500 7.500 7.758 -0.258
RESID 33 (G): N 106.730 106.730 109.045 -2.315
RESID 33 (G): CA 46.200 46.200 45.144 1.056
RESID 33 (G): H 7.750 7.750 8.176 -0.426
RESID 34 (L): N 119.980 119.980 117.474 2.506
RESID 34 (L): HA 4.680 4.680 4.690 -0.010
RESID 34 (L): CA 54.150 54.150 53.657 0.493
RESID 34 (L): CB 43.190 43.190 42.456 0.734
RESID 34 (L): H 7.980 7.980 8.349 -0.369
RESID 35 (G): N 108.660 108.660 108.813 -0.153
RESID 35 (G): CA 47.100 47.100 47.531 -0.431
RESID 35 (G): H 8.830 8.830 7.814 1.016
RESID 36 (D): N 115.360 115.360 119.503 -4.143
RESID 36 (D): HA 4.770 4.770 4.597 0.173
RESID 36 (D): CA 54.390 54.390 56.073 -1.683
RESID 36 (D): CB 41.170 41.170 40.970 0.200
RESID 36 (D): H 8.300 8.300 8.181 0.119
RESID 37 (A): N 121.460 121.460 121.755 -0.295
RESID 37 (A): HA 4.310 4.310 4.274 0.036
RESID 37 (A): CA 52.950 52.950 53.365 -0.415
RESID 37 (A): CB 20.850 20.850 20.224 0.626
RESID 37 (A): H 7.380 7.380 7.639 -0.259
RESID 38 (V): N 115.660 115.660 116.619 -0.959
RESID 38 (V): HA 4.800 4.800 4.487 0.313
RESID 38 (V): CA 60.040 60.040 60.085 -0.045
RESID 38 (V): CB 35.190 35.190 34.330 0.860
RESID 38 (V): H 7.100 7.100 8.024 -0.924
RESID 39 (R): N 129.230 129.230 127.747 1.483
RESID 39 (R): HA 4.540 4.540 4.504 0.036
RESID 39 (R): CA 54.710 54.710 53.303 1.407
RESID 39 (R): CB 32.320 32.320 31.329 0.991
RESID 39 (R): H 9.730 9.730 8.031 1.699
RESID 40 (V): N 126.240 126.240 123.209 3.031
RESID 40 (V): HA 5.690 5.690 4.849 0.841
RESID 40 (V): CA 60.560 60.560 60.758 -0.198
RESID 40 (V): CB 33.940 33.940 33.578 0.362
RESID 40 (V): H 8.610 8.610 8.413 0.197
RESID 41 (T): N 117.310 117.310 116.834 0.476
RESID 41 (T): HA 4.890 4.890 4.826 0.064
RESID 41 (T): CA 60.300 60.300 59.466 0.834
RESID 41 (T): CB 73.890 73.890 71.347 2.543
RESID 41 (T): H 8.870 8.870 8.972 -0.102
RESID 42 (S): N 109.960 109.960 113.347 -3.387
RESID 42 (S): HA 5.720 5.720 5.200 0.520
RESID 42 (S): CA 58.090 58.090 57.725 0.365
RESID 42 (S): CB 65.870 65.870 66.455 -0.585
RESID 42 (S): H 8.060 8.060 8.564 -0.504
RESID 43 (A): N 119.200 119.200 119.778 -0.578
RESID 43 (A): HA 4.260 4.260 5.152 -0.892
RESID 43 (A): CA 51.180 51.180 51.831 -0.651
RESID 43 (A): CB 20.830 20.830 21.933 -1.103
RESID 43 (A): H 8.710 8.710 9.063 -0.353
RESID 44 (G): N 104.090 104.090 106.474 -2.384
RESID 44 (G): CA 42.540 42.540 44.249 -1.709
RESID 44 (G): H 8.670 8.670 8.261 0.409
RESID 45 (T): N 114.060 114.060 116.780 -2.720
RESID 45 (T): HA 4.080 4.080 4.177 -0.097
RESID 45 (T): CA 64.680 64.680 64.242 0.438
RESID 45 (T): CB 67.880 67.880 68.832 -0.952
RESID 45 (T): H 9.120 9.120 8.025 1.095
RESID 46 (G): N 110.380 110.380 108.685 1.695
RESID 46 (G): CA 43.830 43.830 43.930 -0.100
RESID 46 (G): H 8.930 8.930 8.487 0.443
RESID 47 (N): N 113.440 113.440 117.325 -3.885
RESID 47 (N): HA 4.490 4.490 4.338 0.152
RESID 47 (N): CA 51.760 51.760 54.168 -2.408
RESID 47 (N): CB 38.850 38.850 36.900 1.950
RESID 47 (N): H 7.600 7.600 7.621 -0.021
RESID 48 (W): N 117.300 117.300 121.372 -4.072
RESID 48 (W): HA 3.900 3.900 4.424 -0.524
RESID 48 (W): CA 60.860 60.860 60.421 0.439
RESID 48 (W): CB 28.520 28.520 28.990 -0.470
RESID 48 (W): H 6.920 6.920 8.613 -1.693
RESID 49 (H): N 111.590 111.590 115.092 -3.502
RESID 49 (H): HA 4.880 4.880 4.787 0.093
RESID 49 (H): CA 53.860 53.860 55.315 -1.455
RESID 49 (H): CB 31.040 31.040 30.007 1.033
RESID 49 (H): H 8.620 8.620 8.492 0.128
RESID 50 (V): N 119.010 119.010 120.534 -1.524
RESID 50 (V): HA 3.200 3.200 3.785 -0.585
RESID 50 (V): CA 65.680 65.680 64.147 1.533
RESID 50 (V): CB 31.390 31.390 31.833 -0.443
RESID 50 (V): H 6.880 6.880 7.553 -0.673
RESID 51 (G): N 115.450 115.450 115.803 -0.353
RESID 51 (G): CA 44.940 44.940 45.065 -0.125
RESID 51 (G): H 9.120 9.120 8.983 0.137
RESID 52 (S): N 116.620 116.620 115.683 0.937
RESID 52 (S): HA 4.610 4.610 4.675 -0.065
RESID 52 (S): CA 59.310 59.310 57.550 1.760
RESID 52 (S): CB 64.630 64.630 65.180 -0.550
RESID 52 (S): H 8.430 8.430 8.043 0.387
RESID 53 (C): N 118.690 118.690 118.027 0.663
RESID 53 (C): HA 5.100 5.100 5.364 -0.264
RESID 53 (C): CA 57.670 57.670 55.829 1.841
RESID 53 (C): CB 28.350 28.350 31.180 -2.830
RESID 53 (C): H 8.170 8.170 8.499 -0.329
RESID 54 (A): N 118.580 118.580 124.430 -5.850
RESID 54 (A): HA 4.120 4.120 4.114 0.006
RESID 54 (A): CA 52.640 52.640 52.962 -0.323
RESID 54 (A): CB 16.630 16.630 19.252 -2.622
RESID 54 (A): H 8.420 8.420 8.620 -0.200
RESID 55 (D): N 121.500 121.500 123.676 -2.176
RESID 55 (D): HA 4.340 4.340 4.412 -0.072
RESID 55 (D): CA 55.050 55.050 54.764 0.286
RESID 55 (D): CB 46.060 46.060 42.892 3.168
RESID 55 (D): H 8.470 8.470 8.451 0.019
RESID 56 (E): N 127.840 127.840 126.104 1.736
RESID 56 (E): HA 4.040 4.040 3.910 0.130
RESID 56 (E): CA 59.640 59.640 59.006 0.634
RESID 56 (E): CB 29.500 29.500 29.300 0.200
RESID 56 (E): H 9.230 9.230 8.848 0.382
RESID 57 (R): N 120.820 120.820 119.740 1.080
RESID 57 (R): HA 3.810 3.810 3.525 0.285
RESID 57 (R): CA 58.150 58.150 58.657 -0.507
RESID 57 (R): CB 27.270 27.270 29.211 -1.941
RESID 57 (R): H 9.220 9.220 9.193 0.027
RESID 58 (A): N 121.590 121.590 121.894 -0.304
RESID 58 (A): HA 4.160 4.160 4.167 -0.007
RESID 58 (A): CA 54.780 54.780 54.554 0.226
RESID 58 (A): CB 18.490 18.490 18.160 0.331
RESID 58 (A): H 6.680 6.680 7.523 -0.843
RESID 59 (A): N 118.970 118.970 121.536 -2.566
RESID 59 (A): HA 3.860 3.860 3.953 -0.093
RESID 59 (A): CA 55.020 55.020 55.260 -0.240
RESID 59 (A): CB 18.070 18.070 18.347 -0.277
RESID 59 (A): H 8.540 8.540 8.308 0.232
RESID 60 (G): N 104.160 104.160 106.641 -2.481
RESID 60 (G): CA 47.270 47.270 46.847 0.423
RESID 60 (G): H 8.210 8.210 7.770 0.440
RESID 61 (V): N 122.820 122.820 123.268 -0.448
RESID 61 (V): HA 3.850 3.850 3.571 0.279
RESID 61 (V): CA 66.250 66.250 66.579 -0.329
RESID 61 (V): CB 31.890 31.890 31.907 -0.017
RESID 61 (V): H 7.310 7.310 7.620 -0.310
RESID 62 (L): N 120.310 120.310 118.750 1.560
RESID 62 (L): HA 3.980 3.980 4.221 -0.241
RESID 62 (L): CA 58.950 58.950 58.292 0.658
RESID 62 (L): CB 41.500 41.500 41.535 -0.035
RESID 62 (L): H 8.090 8.090 8.523 -0.433
RESID 63 (R): N 119.440 119.440 119.153 0.287
RESID 63 (R): HA 4.180 4.180 4.282 -0.102
RESID 63 (R): CA 59.450 59.450 58.880 0.570
RESID 63 (R): CB 30.380 30.380 29.574 0.806
RESID 63 (R): H 8.740 8.740 8.310 0.430
RESID 64 (A): N 122.560 122.560 121.577 0.983
RESID 64 (A): HA 4.030 4.030 4.108 -0.078
RESID 64 (A): CA 54.540 54.540 54.091 0.449
RESID 64 (A): CB 18.080 18.080 18.333 -0.253
RESID 64 (A): H 7.910 7.910 7.764 0.146
RESID 65 (H): N 112.690 112.690 115.000 -2.310
RESID 65 (H): HA 4.640 4.640 4.688 -0.048
RESID 65 (H): CA 55.500 55.500 56.011 -0.511
RESID 65 (H): CB 30.320 30.320 29.904 0.416
RESID 65 (H): H 7.410 7.410 7.894 -0.484
RESID 66 (G): N 107.440 107.440 107.247 0.193
RESID 66 (G): CA 46.360 46.360 45.287 1.073
RESID 66 (G): H 7.850 7.850 7.567 0.283
RESID 67 (Y): N 119.940 119.940 120.495 -0.555
RESID 67 (Y): HA 4.800 4.800 4.762 0.038
RESID 67 (Y): CA 57.100 57.100 56.459 0.641
RESID 67 (Y): CB 39.860 39.860 39.068 0.792
RESID 67 (Y): H 8.380 8.380 8.302 0.078
RESID 68 (P): HA 4.560 4.560 4.550 0.010
RESID 68 (P): CA 62.600 62.600 62.989 -0.389
RESID 68 (P): CB 32.810 32.810 32.550 0.260
RESID 69 (T): N 100.660 100.660 107.084 -6.424
RESID 69 (T): HA 4.300 4.300 4.440 -0.140
RESID 69 (T): CA 61.250 61.250 61.035 0.215
RESID 69 (T): CB 70.740 70.740 69.874 0.866
RESID 69 (T): H 7.860 7.860 8.024 -0.164
RESID 70 (D): N 122.880 122.880 123.076 -0.196
RESID 70 (D): HA 4.410 4.410 4.600 -0.190
RESID 70 (D): CA 55.870 55.870 55.431 0.439
RESID 70 (D): CB 40.970 40.970 41.662 -0.692
RESID 70 (D): H 7.940 7.940 7.882 0.058
RESID 71 (H): N 121.720 121.720 123.408 -1.688
RESID 71 (H): HA 4.700 4.700 4.803 -0.103
RESID 71 (H): CA 57.390 57.390 56.345 1.045
RESID 71 (H): CB 35.340 35.340 32.700 2.640
RESID 71 (H): H 8.000 8.000 8.178 -0.178
RESID 72 (R): N 125.760 125.760 126.825 -1.065
RESID 72 (R): HA 4.290 4.290 5.000 -0.710
RESID 72 (R): CA 54.430 54.430 54.062 0.368
RESID 72 (R): CB 32.310 32.310 31.810 0.500
RESID 72 (R): H 7.230 7.230 8.117 -0.887
RESID 73 (A): N 127.970 127.970 129.638 -1.668
RESID 73 (A): HA 4.630 4.630 4.536 0.094
RESID 73 (A): CA 52.180 52.180 52.542 -0.362
RESID 73 (A): CB 18.900 18.900 19.985 -1.085
RESID 73 (A): H 9.090 9.090 8.262 0.828
RESID 74 (A): N 126.090 126.090 125.348 0.742
RESID 74 (A): HA 4.790 4.790 4.865 -0.075
RESID 74 (A): CA 50.970 50.970 50.349 0.621
RESID 74 (A): CB 23.620 23.620 22.340 1.280
RESID 74 (A): H 9.410 9.410 9.742 -0.332
RESID 75 (Q): N 123.260 123.260 118.901 4.359
RESID 75 (Q): HA 4.950 4.950 4.786 0.164
RESID 75 (Q): CA 53.550 53.550 53.477 0.073
RESID 75 (Q): CB 30.050 30.050 31.742 -1.692
RESID 75 (Q): H 8.800 8.800 8.423 0.377
RESID 76 (V): N 125.510 125.510 123.078 2.432
RESID 76 (V): HA 3.300 3.300 3.440 -0.140
RESID 76 (V): CA 63.580 63.580 63.396 0.184
RESID 76 (V): CB 32.490 32.490 29.875 2.615
RESID 76 (V): H 8.550 8.550 7.977 0.573
RESID 77 (G): N 121.850 121.850 116.583 5.267
RESID 77 (G): CA 43.840 43.840 44.292 -0.452
RESID 77 (G): H 10.930 10.930 7.978 2.952
RESID 78 (T): N 115.210 115.210 116.298 -1.088
RESID 78 (T): HA 3.700 3.700 3.980 -0.280
RESID 78 (T): CA 66.440 66.440 67.261 -0.821
RESID 78 (T): CB 68.770 68.770 68.584 0.186
RESID 78 (T): H 8.540 8.540 8.453 0.087
RESID 79 (E): N 119.360 119.360 119.348 0.012
RESID 79 (E): HA 3.960 3.960 4.028 -0.068
RESID 79 (E): CA 59.030 59.030 58.941 0.089
RESID 79 (E): CB 29.060 29.060 28.531 0.529
RESID 79 (E): H 9.110 9.110 8.918 0.192
RESID 80 (H): N 118.380 118.380 117.146 1.234
RESID 80 (H): HA 3.940 3.940 4.246 -0.306
RESID 80 (H): CA 60.420 60.420 58.905 1.515
RESID 80 (H): CB 30.930 30.930 30.192 0.738
RESID 80 (H): H 7.040 7.040 7.493 -0.453
RESID 81 (L): N 114.010 114.010 119.921 -5.911
RESID 81 (L): HA 3.900 3.900 4.099 -0.199
RESID 81 (L): CA 56.680 56.680 57.098 -0.418
RESID 81 (L): CB 40.730 40.730 41.279 -0.549
RESID 81 (L): H 7.850 7.850 8.400 -0.550
RESID 82 (A): N 119.050 119.050 117.947 1.103
RESID 82 (A): HA 4.390 4.390 4.249 0.141
RESID 82 (A): CA 51.200 51.200 51.240 -0.040
RESID 82 (A): CB 19.180 19.180 18.863 0.317
RESID 82 (A): H 6.950 6.950 7.475 -0.525
RESID 83 (A): N 122.500 122.500 121.744 0.756
RESID 83 (A): HA 3.760 3.760 4.216 -0.456
RESID 83 (A): CA 53.350 53.350 52.020 1.330
RESID 83 (A): CB 17.320 17.320 19.588 -2.268
RESID 83 (A): H 7.280 7.280 7.203 0.077
RESID 84 (D): N 118.740 118.740 119.854 -1.114
RESID 84 (D): HA 4.410 4.410 4.739 -0.329
RESID 84 (D): CA 57.640 57.640 56.234 1.406
RESID 84 (D): CB 42.900 42.900 42.048 0.852
RESID 84 (D): H 8.440 8.440 8.336 0.104
RESID 85 (L): N 115.180 115.180 118.721 -3.541
RESID 85 (L): HA 4.180 4.180 4.926 -0.746
RESID 85 (L): CA 55.040 55.040 53.840 1.200
RESID 85 (L): CB 45.170 45.170 44.896 0.274
RESID 85 (L): H 7.280 7.280 8.161 -0.881
RESID 86 (L): N 128.140 128.140 127.519 0.621
RESID 86 (L): HA 4.690 4.690 5.012 -0.322
RESID 86 (L): CA 55.380 55.380 53.708 1.673
RESID 86 (L): CB 42.170 42.170 42.727 -0.557
RESID 86 (L): H 8.780 8.780 9.129 -0.349
RESID 87 (V): N 122.630 122.630 127.204 -4.574
RESID 87 (V): HA 4.630 4.630 4.943 -0.313
RESID 87 (V): CA 59.910 59.910 61.905 -1.995
RESID 87 (V): CB 30.840 30.840 31.731 -0.891
RESID 87 (V): H 9.010 9.010 8.974 0.036
RESID 88 (A): N 129.820 129.820 130.976 -1.156
RESID 88 (A): HA 4.520 4.520 4.978 -0.458
RESID 88 (A): CA 50.780 50.780 51.210 -0.430
RESID 88 (A): CB 20.780 20.780 21.203 -0.423
RESID 88 (A): H 8.590 8.590 9.139 -0.549
RESID 89 (L): N 129.280 129.280 119.543 9.737
RESID 89 (L): HA 4.310 4.310 4.572 -0.262
RESID 89 (L): CA 55.450 55.450 54.489 0.961
RESID 89 (L): CB 38.020 38.020 41.672 -3.652
RESID 89 (L): H 8.570 8.570 8.549 0.021
RESID 90 (D): N 126.910 126.910 114.814 12.096
RESID 90 (D): HA 4.800 4.800 4.765 0.035
RESID 90 (D): CA 52.950 52.950 53.156 -0.206
RESID 90 (D): CB 43.810 43.810 42.156 1.654
RESID 90 (D): H 11.450 11.450 7.429 4.021
RESID 91 (R): N 116.950 116.950 117.686 -0.736
RESID 91 (R): HA 4.020 4.020 3.854 0.166
RESID 91 (R): CA 58.830 58.830 59.261 -0.431
RESID 91 (R): CB 30.280 30.280 29.710 0.570
RESID 91 (R): H 8.650 8.650 8.224 0.426
RESID 92 (N): N 120.740 120.740 119.267 1.473
RESID 92 (N): HA 4.380 4.380 4.556 -0.176
RESID 92 (N): CA 56.130 56.130 55.571 0.560
RESID 92 (N): CB 37.620 37.620 37.972 -0.352
RESID 92 (N): H 8.610 8.610 8.138 0.472
RESID 93 (H): N 121.170 121.170 120.161 1.009
RESID 93 (H): HA 4.190 4.190 4.239 -0.049
RESID 93 (H): CA 59.510 59.510 59.078 0.432
RESID 93 (H): CB 31.380 31.380 29.719 1.661
RESID 93 (H): H 7.430 7.430 8.818 -1.388
RESID 94 (A): N 118.270 118.270 121.382 -3.112
RESID 94 (A): HA 3.740 3.740 3.959 -0.219
RESID 94 (A): CA 55.500 55.500 55.471 0.029
RESID 94 (A): CB 17.970 17.970 18.312 -0.342
RESID 94 (A): H 7.190 7.190 8.028 -0.838
RESID 95 (R): N 117.190 117.190 119.209 -2.019
RESID 95 (R): HA 3.910 3.910 4.031 -0.121
RESID 95 (R): CA 59.500 59.500 59.285 0.215
RESID 95 (R): CB 30.230 30.230 29.968 0.262
RESID 95 (R): H 7.600 7.600 7.711 -0.111
RESID 96 (L): N 120.700 120.700 119.769 0.931
RESID 96 (L): HA 4.080 4.080 3.995 0.085
RESID 96 (L): CA 57.900 57.900 57.719 0.181
RESID 96 (L): CB 41.340 41.340 41.708 -0.368
RESID 96 (L): H 7.990 7.990 7.828 0.162
RESID 97 (L): N 118.390 118.390 118.637 -0.247
RESID 97 (L): HA 3.910 3.910 3.834 0.076
RESID 97 (L): CA 58.100 58.100 58.172 -0.072
RESID 97 (L): CB 41.890 41.890 41.235 0.655
RESID 97 (L): H 8.210 8.210 8.298 -0.088
RESID 98 (R): N 117.470 117.470 118.141 -0.671
RESID 98 (R): HA 4.480 4.480 4.063 0.417
RESID 98 (R): CA 58.360 58.360 59.028 -0.668
RESID 98 (R): CB 28.740 28.740 29.666 -0.926
RESID 98 (R): H 7.740 7.740 7.855 -0.115
RESID 99 (Q): N 121.400 121.400 119.263 2.137
RESID 99 (Q): HA 4.070 4.070 4.168 -0.098
RESID 99 (Q): CA 58.680 58.680 58.054 0.626
RESID 99 (Q): CB 28.320 28.320 28.216 0.104
RESID 99 (Q): H 8.030 8.030 8.165 -0.135
RESID 100 (L): N 118.940 118.940 117.690 1.250
RESID 100 (L): HA 4.260 4.260 4.134 0.126
RESID 100 (L): CA 55.460 55.460 55.680 -0.220
RESID 100 (L): CB 42.240 42.240 42.166 0.074
RESID 100 (L): H 7.780 7.780 8.129 -0.349
RESID 101 (G): N 105.740 105.740 103.502 2.238
RESID 101 (G): CA 45.030 45.030 44.395 0.635
RESID 101 (G): H 7.700 7.700 7.519 0.181
RESID 102 (V): N 122.330 122.330 121.321 1.009
RESID 102 (V): HA 3.630 3.630 4.074 -0.444
RESID 102 (V): CA 63.600 63.600 61.807 1.793
RESID 102 (V): CB 31.490 31.490 33.149 -1.659
RESID 102 (V): H 7.520 7.520 7.971 -0.451
RESID 103 (E): N 128.990 128.990 114.023 14.967
RESID 103 (E): HA 4.170 4.170 4.452 -0.282
RESID 103 (E): CA 56.920 56.920 55.049 1.871
RESID 103 (E): CB 28.950 28.950 32.664 -3.714
RESID 103 (E): H 9.210 9.210 8.070 1.140
RESID 104 (A): N 124.410 124.410 122.736 1.674
RESID 104 (A): HA 3.760 3.760 4.181 -0.421
RESID 104 (A): CA 55.640 55.640 54.984 0.656
RESID 104 (A): CB 18.140 18.140 18.673 -0.533
RESID 104 (A): H 8.500 8.500 8.662 -0.162
RESID 105 (A): N 115.110 115.110 120.182 -5.072
RESID 105 (A): HA 4.130 4.130 4.207 -0.077
RESID 105 (A): CA 54.040 54.040 54.751 -0.711
RESID 105 (A): CB 19.060 19.060 18.603 0.457
RESID 105 (A): H 8.270 8.270 8.329 -0.059
RESID 106 (R): N 115.080 115.080 115.435 -0.355
RESID 106 (R): HA 4.460 4.460 4.901 -0.441
RESID 106 (R): CA 56.510 56.510 56.973 -0.463
RESID 106 (R): CB 32.370 32.370 31.845 0.525
RESID 106 (R): H 7.740 7.740 7.764 -0.024
RESID 107 (V): N 118.170 118.170 121.433 -3.263
RESID 107 (V): HA 5.070 5.070 4.115 0.955
RESID 107 (V): CA 60.640 60.640 62.204 -1.564
RESID 107 (V): CB 33.600 33.600 32.499 1.101
RESID 107 (V): H 7.290 7.290 8.339 -1.049
RESID 108 (R): N 124.250 124.250 128.298 -4.048
RESID 108 (R): HA 4.620 4.620 4.644 -0.024
RESID 108 (R): CA 51.890 51.890 52.700 -0.810
RESID 108 (R): CB 34.980 34.980 34.400 0.580
RESID 108 (R): H 8.420 8.420 9.228 -0.808
RESID 109 (M): N 119.570 119.570 121.435 -1.865
RESID 109 (M): HA 4.960 4.960 4.833 0.127
RESID 109 (M): CA 53.820 53.820 54.280 -0.460
RESID 109 (M): CB 30.680 30.680 32.361 -1.681
RESID 109 (M): H 8.890 8.890 8.591 0.299
RESID 110 (L): N 128.660 128.660 124.638 4.022
RESID 110 (L): HA 3.960 3.960 4.301 -0.341
RESID 110 (L): CA 59.600 59.600 59.120 0.480
RESID 110 (L): CB 41.080 41.080 41.891 -0.811
RESID 110 (L): H 9.200 9.200 8.756 0.444
RESID 111 (R): N 111.910 111.910 116.526 -4.616
RESID 111 (R): HA 3.950 3.950 4.053 -0.103
RESID 111 (R): CA 59.920 59.920 58.715 1.205
RESID 111 (R): CB 28.500 28.500 29.629 -1.129
RESID 111 (R): H 8.930 8.930 8.632 0.298
RESID 112 (S): N 114.800 114.800 114.495 0.305
RESID 112 (S): HA 4.290 4.290 4.301 -0.011
RESID 112 (S): CA 60.880 60.880 59.649 1.231
RESID 112 (S): CB 63.190 63.190 62.527 0.663
RESID 112 (S): H 7.680 7.680 7.480 0.200
RESID 113 (F): N 119.260 119.260 118.526 0.734
RESID 113 (F): HA 4.350 4.350 4.507 -0.157
RESID 113 (F): CA 59.930 59.930 58.977 0.953
RESID 113 (F): CB 39.720 39.720 39.714 0.006
RESID 113 (F): H 7.600 7.600 7.624 -0.024
RESID 114 (D): N 121.170 121.170 121.286 -0.116
RESID 114 (D): HA 5.020 5.020 5.016 0.004
RESID 114 (D): CA 51.100 51.100 51.917 -0.817
RESID 114 (D): CB 42.510 42.510 42.022 0.488
RESID 114 (D): H 7.430 7.430 7.453 -0.023
RESID 115 (P): HA 4.490 4.490 4.432 0.058
RESID 115 (P): CA 64.350 64.350 64.236 0.114
RESID 115 (P): CB 32.270 32.270 32.254 0.016
RESID 116 (R): N 117.910 117.910 117.203 0.707
RESID 116 (R): HA 4.270 4.270 4.375 -0.105
RESID 116 (R): CA 56.450 56.450 56.036 0.414
RESID 116 (R): CB 29.960 29.960 30.529 -0.570
RESID 116 (R): H 8.580 8.580 8.162 0.418
RESID 117 (S): N 116.130 116.130 114.581 1.549
RESID 117 (S): HA 3.980 3.980 4.237 -0.257
RESID 117 (S): CA 59.790 59.790 60.578 -0.788
RESID 117 (S): CB 63.760 63.760 64.135 -0.375
RESID 117 (S): H 7.950 7.950 7.609 0.341
RESID 118 (G): N 110.080 110.080 109.520 0.560
RESID 118 (G): CA 45.370 45.370 44.939 0.431
RESID 118 (G): H 8.150 8.150 8.451 -0.301
RESID 119 (T): HA 4.020 4.020 4.392 -0.372
RESID 119 (T): CA 63.290 63.290 62.623 0.666
RESID 119 (T): CB 69.140 69.140 70.210 -1.071
RESID 120 (H): HA 4.570 4.570 4.723 -0.153
RESID 120 (H): CA 56.010 56.010 55.663 0.347
RESID 120 (H): CB 30.990 30.990 32.724 -1.734
RESID 121 (A): N 125.880 125.880 125.142 0.738
RESID 121 (A): HA 4.340 4.340 4.615 -0.275
RESID 121 (A): CA 51.510 51.510 51.707 -0.197
RESID 121 (A): CB 18.600 18.600 20.141 -1.541
RESID 121 (A): H 7.980 7.980 8.644 -0.664
RESID 122 (L): N 119.810 119.810 121.894 -2.084
RESID 122 (L): HA 4.280 4.280 4.482 -0.202
RESID 122 (L): CA 54.490 54.490 54.143 0.347
RESID 122 (L): CB 43.700 43.700 41.360 2.340
RESID 122 (L): H 7.810 7.810 8.493 -0.683
RESID 123 (D): N 119.050 119.050 114.498 4.552
RESID 123 (D): HA 4.570 4.570 4.567 0.003
RESID 123 (D): CA 55.320 55.320 52.976 2.344
RESID 123 (D): CB 42.670 42.670 43.560 -0.890
RESID 123 (D): H 8.270 8.270 7.535 0.735
RESID 124 (V): N 121.970 121.970 121.294 0.676
RESID 124 (V): HA 4.260 4.260 4.292 -0.032
RESID 124 (V): CA 62.310 62.310 60.453 1.857
RESID 124 (V): CB 30.780 30.780 33.578 -2.798
RESID 124 (V): H 7.930 7.930 8.226 -0.295
RESID 125 (E): N 129.490 129.490 126.033 3.457
RESID 125 (E): HA 4.080 4.080 4.092 -0.012
RESID 125 (E): CA 57.010 57.010 56.360 0.650
RESID 125 (E): CB 29.800 29.800 30.224 -0.424
RESID 125 (E): H 9.100 9.100 8.484 0.616
RESID 126 (D): N 122.300 122.300 118.060 4.240
RESID 126 (D): HA 4.110 4.110 4.767 -0.657
RESID 126 (D): CA 51.720 51.720 50.616 1.104
RESID 126 (D): CB 42.520 42.520 43.510 -0.990
RESID 126 (D): H 8.630 8.630 8.356 0.274
RESID 127 (P): HA 4.550 4.550 3.887 0.663
RESID 127 (P): CA 62.600 62.600 62.953 -0.353
RESID 127 (P): CB 30.980 30.980 32.030 -1.050
RESID 128 (Y): N 122.380 122.380 118.561 3.819
RESID 128 (Y): HA 3.800 3.800 4.238 -0.438
RESID 128 (Y): CA 63.120 63.120 59.605 3.515
RESID 128 (Y): CB 39.390 39.390 37.830 1.560
RESID 128 (Y): H 8.670 8.670 7.470 1.200
RESID 129 (Y): N 116.300 116.300 112.929 3.371
RESID 129 (Y): HA 4.490 4.490 5.128 -0.638
RESID 129 (Y): CA 58.480 58.480 57.711 0.769
RESID 129 (Y): CB 36.660 36.660 39.292 -2.632
RESID 129 (Y): H 8.680 8.680 7.655 1.025
RESID 130 (G): N 110.870 110.870 109.633 1.237
RESID 130 (G): CA 44.080 44.080 45.734 -1.654
RESID 130 (G): H 8.060 8.060 8.410 -0.350
RESID 131 (D): N 121.590 121.590 119.579 2.011
RESID 131 (D): HA 5.070 5.070 4.608 0.462
RESID 131 (D): CA 52.000 52.000 52.157 -0.157
RESID 131 (D): CB 43.600 43.600 42.435 1.165
RESID 131 (D): H 9.290 9.290 8.104 1.186
RESID 132 (H): HA 4.110 4.110 3.801 0.309
RESID 132 (H): CA 61.570 61.570 59.988 1.582
RESID 132 (H): CB 30.480 30.480 30.512 -0.032
RESID 133 (S): N 115.370 115.370 112.764 2.606
RESID 133 (S): HA 4.180 4.180 4.024 0.156
RESID 133 (S): CA 62.070 62.070 61.014 1.056
RESID 133 (S): CB 62.160 62.160 62.647 -0.487
RESID 133 (S): H 8.420 8.420 8.578 -0.158
RESID 134 (D): N 123.360 123.360 121.953 1.407
RESID 134 (D): HA 4.530 4.530 4.340 0.190
RESID 134 (D): CA 58.040 58.040 56.839 1.201
RESID 134 (D): CB 40.810 40.810 40.104 0.706
RESID 134 (D): H 7.980 7.980 7.686 0.294
RESID 135 (F): N 118.940 118.940 119.048 -0.108
RESID 135 (F): HA 3.800 3.800 4.281 -0.481
RESID 135 (F): CA 62.820 62.820 59.669 3.151
RESID 135 (F): CB 39.350 39.350 38.166 1.184
RESID 135 (F): H 7.850 7.850 7.408 0.442
RESID 136 (E): N 121.410 121.410 118.245 3.165
RESID 136 (E): HA 4.180 4.180 4.061 0.119
RESID 136 (E): CA 59.500 59.500 59.056 0.444
RESID 136 (E): CB 28.990 28.990 29.152 -0.162
RESID 136 (E): H 8.150 8.150 7.879 0.271
RESID 137 (E): N 121.530 121.530 121.555 -0.025
RESID 137 (E): HA 4.290 4.290 4.084 0.206
RESID 137 (E): CA 59.400 59.400 59.293 0.107
RESID 137 (E): CB 28.890 28.890 29.119 -0.229
RESID 137 (E): H 7.870 7.870 7.903 -0.033
RESID 138 (V): N 119.930 119.930 119.800 0.130
RESID 138 (V): HA 3.480 3.480 3.568 -0.088
RESID 138 (V): CA 67.080 67.080 66.287 0.793
RESID 138 (V): CB 31.350 31.350 31.517 -0.167
RESID 138 (V): H 7.770 7.770 7.636 0.134
RESID 139 (F): N 119.130 119.130 121.046 -1.916
RESID 139 (F): HA 3.560 3.560 3.931 -0.371
RESID 139 (F): CA 62.680 62.680 61.642 1.038
RESID 139 (F): CB 39.170 39.170 38.696 0.474
RESID 139 (F): H 8.050 8.050 7.915 0.135
RESID 140 (A): N 121.040 121.040 121.877 -0.837
RESID 140 (A): HA 3.990 3.990 4.090 -0.100
RESID 140 (A): CA 55.120 55.120 54.865 0.255
RESID 140 (A): CB 18.300 18.300 18.394 -0.094
RESID 140 (A): H 8.010 8.010 8.142 -0.132
RESID 141 (V): N 118.550 118.550 118.729 -0.179
RESID 141 (V): HA 3.810 3.810 3.554 0.256
RESID 141 (V): CA 65.600 65.600 66.309 -0.709
RESID 141 (V): CB 31.450 31.450 30.942 0.509
RESID 141 (V): H 8.300 8.300 8.024 0.276
RESID 142 (I): N 121.410 121.410 119.669 1.741
RESID 142 (I): HA 3.390 3.390 3.396 -0.006
RESID 142 (I): CA 66.050 66.050 65.493 0.558
RESID 142 (I): CB 37.310 37.310 37.700 -0.390
RESID 142 (I): H 8.150 8.150 8.249 -0.099
RESID 143 (E): N 119.630 119.630 119.221 0.409
RESID 143 (E): HA 3.540 3.540 3.750 -0.210
RESID 143 (E): CA 59.760 59.760 59.108 0.652
RESID 143 (E): CB 29.730 29.730 28.851 0.879
RESID 143 (E): H 8.640 8.640 8.078 0.562
RESID 144 (S): N 110.920 110.920 113.752 -2.832
RESID 144 (S): HA 4.230 4.230 4.220 0.010
RESID 144 (S): CA 60.810 60.810 60.389 0.422
RESID 144 (S): CB 63.610 63.610 63.462 0.148
RESID 144 (S): H 7.640 7.640 7.804 -0.164
RESID 145 (A): N 123.110 123.110 124.526 -1.416
RESID 145 (A): HA 4.120 4.120 4.329 -0.209
RESID 145 (A): CA 53.400 53.400 54.194 -0.794
RESID 145 (A): CB 20.880 20.880 18.347 2.533
RESID 145 (A): H 7.500 7.500 7.653 -0.153
RESID 146 (L): N 114.220 114.220 119.510 -5.290
RESID 146 (L): HA 3.940 3.940 3.852 0.088
RESID 146 (L): CA 59.050 59.050 59.421 -0.371
RESID 146 (L): CB 39.460 39.460 39.351 0.109
RESID 146 (L): H 7.410 7.410 8.236 -0.826
RESID 147 (P): HA 4.450 4.450 4.365 0.085
RESID 147 (P): CA 67.840 67.840 64.731 3.109
RESID 147 (P): CB 31.220 31.220 31.022 0.198
RESID 148 (G): N 102.590 102.590 106.424 -3.834
RESID 148 (G): CA 47.260 47.260 45.641 1.619
RESID 148 (G): H 7.960 7.960 7.965 -0.005
RESID 149 (L): N 128.060 128.060 123.578 4.482
RESID 149 (L): HA 3.630 3.630 3.206 0.424
RESID 149 (L): CA 57.350 57.350 57.286 0.064
RESID 149 (L): CB 41.200 41.200 41.425 -0.225
RESID 149 (L): H 7.620 7.620 8.499 -0.879
RESID 150 (H): N 120.730 120.730 118.877 1.853
RESID 150 (H): HA 4.170 4.170 4.285 -0.115
RESID 150 (H): CA 62.380 62.380 61.742 0.638
RESID 150 (H): CB 30.510 30.510 29.956 0.554
RESID 150 (H): H 8.430 8.430 8.723 -0.293
RESID 151 (D): N 118.170 118.170 119.856 -1.686
RESID 151 (D): HA 4.420 4.420 4.427 -0.007
RESID 151 (D): CA 57.810 57.810 58.064 -0.254
RESID 151 (D): CB 40.030 40.030 40.676 -0.646
RESID 151 (D): H 7.820 7.820 8.209 -0.389
RESID 152 (W): N 122.780 122.780 121.717 1.063
RESID 152 (W): HA 4.110 4.110 4.403 -0.293
RESID 152 (W): CA 62.610 62.610 61.376 1.234
RESID 152 (W): CB 29.790 29.790 30.149 -0.359
RESID 152 (W): H 7.900 7.900 7.927 -0.027
RESID 153 (V): N 119.460 119.460 117.599 1.861
RESID 153 (V): HA 3.350 3.350 3.883 -0.533
RESID 153 (V): CA 66.980 66.980 66.237 0.743
RESID 153 (V): CB 31.900 31.900 30.925 0.974
RESID 153 (V): H 8.560 8.560 8.696 -0.136
RESID 154 (D): N 120.500 120.500 121.648 -1.148
RESID 154 (D): HA 4.200 4.200 4.336 -0.136
RESID 154 (D): CA 57.570 57.570 58.651 -1.081
RESID 154 (D): CB 39.860 39.860 40.941 -1.081
RESID 154 (D): H 8.530 8.530 8.805 -0.275
RESID 155 (E): N 120.090 120.090 119.757 0.333
RESID 155 (E): HA 3.930 3.930 3.950 -0.020
RESID 155 (E): CA 59.160 59.160 59.276 -0.116
RESID 155 (E): CB 29.290 29.290 29.356 -0.066
RESID 155 (E): H 7.870 7.870 8.403 -0.533
RESID 156 (R): N 119.230 119.230 119.111 0.119
RESID 156 (R): HA 3.810 3.810 3.990 -0.180
RESID 156 (R): CA 56.990 56.990 57.245 -0.255
RESID 156 (R): CB 29.110 29.110 29.320 -0.210
RESID 156 (R): H 7.660 7.660 7.981 -0.321
RESID 157 (L): N 118.790 118.790 116.758 2.032
RESID 157 (L): HA 4.100 4.100 4.117 -0.017
RESID 157 (L): CA 56.680 56.680 57.285 -0.605
RESID 157 (L): CB 41.690 41.690 40.876 0.814
RESID 157 (L): H 8.470 8.470 8.195 0.275
RESID 158 (A): N 120.760 120.760 122.039 -1.279
RESID 158 (A): HA 4.190 4.190 4.144 0.046
RESID 158 (A): CA 53.280 53.280 54.087 -0.806
RESID 158 (A): CB 18.390 18.390 19.324 -0.934
RESID 158 (A): H 7.490 7.490 7.612 -0.122
RESID 159 (R): N 117.810 117.810 116.355 1.455
RESID 159 (R): HA 4.210 4.210 4.200 0.010
RESID 159 (R): CA 56.780 56.780 56.714 0.066
RESID 159 (R): CB 30.530 30.530 29.575 0.955
RESID 159 (R): H 7.650 7.650 7.859 -0.209
RESID 160 (N): N 118.560 118.560 119.277 -0.717
RESID 160 (N): HA 4.740 4.740 4.563 0.177
RESID 160 (N): CA 53.250 53.250 53.804 -0.554
RESID 160 (N): CB 39.170 39.170 38.400 0.770
RESID 160 (N): H 8.100 8.100 7.681 0.419
RESID 161 (G): N 108.900 108.900 107.005 1.895
RESID 161 (G): CA 44.730 44.730 44.319 0.411
RESID 161 (G): H 7.980 7.980 7.364 0.616
RESID 162 (P): HA 4.460 4.460 4.631 -0.171
RESID 162 (P): CA 63.450 63.450 63.061 0.389
RESID 162 (P): CB 32.200 32.200 31.903 0.297
N HA C CA CB H
RESID 2 (S): -0.534 -0.033 ----- -0.779 0.261 -0.148
RESID 3 (D): 3.812 -0.084 ----- 0.574 -0.512 0.415
RESID 4 (P): ----- -0.251 ----- 0.315 -0.849 -----
RESID 5 (L): 3.348 -0.032 ----- 0.300 0.620 -0.242
RESID 6 (H): 9.187 1.116 ----- -2.326 1.175 1.458
RESID 7 (V): 1.410 -0.370 ----- -0.052 3.702 -0.170
RESID 8 (T): -2.093 0.570 ----- -0.819 1.307 -1.064
RESID 9 (F): -3.121 0.150 ----- -0.022 2.872 0.059
RESID 10 (V): 0.740 -0.036 ----- -0.759 1.308 -0.400
RESID 11 (C): 0.114 -1.461 ----- 2.397 -0.669 -0.643
RESID 12 (T): ----- 0.909 ----- 2.353 2.279 -----
RESID 13 (G): ----- ----- ----- 0.017 ----- -----
RESID 14 (N): 2.515 -0.383 ----- 0.303 2.541 1.138
RESID 15 (I): -8.606 -0.036 ----- 1.949 4.147 -0.969
RESID 16 (C): -3.617 0.370 ----- 1.548 0.452 0.057
RESID 18 (S): 7.072 -0.308 ----- -0.801 3.700 3.785
RESID 19 (P): ----- -0.396 ----- 0.133 -2.331 -----
RESID 20 (M): -5.739 -0.256 ----- 1.739 1.546 -1.212
RESID 21 (A): -2.444 -0.374 ----- 0.453 -1.096 -0.903
RESID 22 (E): -3.262 -0.746 ----- -0.415 -0.105 -0.036
RESID 23 (K): -2.375 -0.217 ----- -0.428 -1.578 0.403
RESID 24 (M): -4.073 0.092 ----- -1.108 3.147 0.032
RESID 25 (F): 2.607 -0.237 ----- 1.377 2.497 0.236
RESID 26 (A): -5.223 0.446 ----- 0.969 0.490 1.185
RESID 27 (Q): -0.971 0.029 ----- 0.605 0.540 -0.208
RESID 28 (Q): -2.248 0.093 ----- 0.314 -0.842 0.647
RESID 29 (L): 0.088 -0.009 ----- 0.267 0.543 0.209
RESID 30 (R): 3.398 -0.023 ----- 0.616 -0.002 0.148
RESID 31 (H): 1.625 0.116 ----- -0.493 0.510 -0.000
RESID 32 (R): -1.674 0.093 ----- -0.134 -0.512 -0.258
RESID 33 (G): -2.315 ----- ----- 1.056 ----- -0.426
RESID 34 (L): 2.506 -0.010 ----- 0.493 0.734 -0.369
RESID 35 (G): -0.153 ----- ----- -0.431 ----- 1.016
RESID 36 (D): -4.143 0.173 ----- -1.683 0.200 0.119
RESID 37 (A): -0.295 0.036 ----- -0.415 0.626 -0.259
RESID 38 (V): -0.959 0.313 ----- -0.045 0.860 -0.924
RESID 39 (R): 1.483 0.036 ----- 1.407 0.991 1.699
RESID 40 (V): 3.031 0.841 ----- -0.198 0.362 0.197
RESID 41 (T): 0.476 0.064 ----- 0.834 2.543 -0.102
RESID 42 (S): -3.387 0.520 ----- 0.365 -0.585 -0.504
RESID 43 (A): -0.578 -0.892 ----- -0.651 -1.103 -0.353
RESID 44 (G): -2.384 ----- ----- -1.709 ----- 0.409
RESID 45 (T): -2.720 -0.097 ----- 0.438 -0.952 1.095
RESID 46 (G): 1.695 ----- ----- -0.100 ----- 0.443
RESID 47 (N): -3.885 0.152 ----- -2.408 1.950 -0.021
RESID 48 (W): -4.072 -0.524 ----- 0.439 -0.470 -1.693
RESID 49 (H): -3.502 0.093 ----- -1.455 1.033 0.128
RESID 50 (V): -1.524 -0.585 ----- 1.533 -0.443 -0.673
RESID 51 (G): -0.353 ----- ----- -0.125 ----- 0.137
RESID 52 (S): 0.937 -0.065 ----- 1.760 -0.550 0.387
RESID 53 (C): 0.663 -0.264 ----- 1.841 -2.830 -0.329
RESID 54 (A): -5.850 0.006 ----- -0.323 -2.622 -0.200
RESID 55 (D): -2.176 -0.072 ----- 0.286 3.168 0.019
RESID 56 (E): 1.736 0.130 ----- 0.634 0.200 0.382
RESID 57 (R): 1.080 0.285 ----- -0.507 -1.941 0.027
RESID 58 (A): -0.304 -0.007 ----- 0.226 0.331 -0.843
RESID 59 (A): -2.566 -0.093 ----- -0.240 -0.277 0.232
RESID 60 (G): -2.481 ----- ----- 0.423 ----- 0.440
RESID 61 (V): -0.448 0.279 ----- -0.329 -0.017 -0.310
RESID 62 (L): 1.560 -0.241 ----- 0.658 -0.035 -0.433
RESID 63 (R): 0.287 -0.102 ----- 0.570 0.806 0.430
RESID 64 (A): 0.983 -0.078 ----- 0.449 -0.253 0.146
RESID 65 (H): -2.310 -0.048 ----- -0.511 0.416 -0.484
RESID 66 (G): 0.193 ----- ----- 1.073 ----- 0.283
RESID 67 (Y): -0.555 0.038 ----- 0.641 0.792 0.078
RESID 68 (P): ----- 0.010 ----- -0.389 0.260 -----
RESID 69 (T): -6.424 -0.140 ----- 0.215 0.866 -0.164
RESID 70 (D): -0.196 -0.190 ----- 0.439 -0.692 0.058
RESID 71 (H): -1.688 -0.103 ----- 1.045 2.640 -0.178
RESID 72 (R): -1.065 -0.710 ----- 0.368 0.500 -0.887
RESID 73 (A): -1.668 0.094 ----- -0.362 -1.085 0.828
RESID 74 (A): 0.742 -0.075 ----- 0.621 1.280 -0.332
RESID 75 (Q): 4.359 0.164 ----- 0.073 -1.692 0.377
RESID 76 (V): 2.432 -0.140 ----- 0.184 2.615 0.573
RESID 77 (G): 5.267 ----- ----- -0.452 ----- 2.952
RESID 78 (T): -1.088 -0.280 ----- -0.821 0.186 0.087
RESID 79 (E): 0.012 -0.068 ----- 0.089 0.529 0.192
RESID 80 (H): 1.234 -0.306 ----- 1.515 0.738 -0.453
RESID 81 (L): -5.911 -0.199 ----- -0.418 -0.549 -0.550
RESID 82 (A): 1.103 0.141 ----- -0.040 0.317 -0.525
RESID 83 (A): 0.756 -0.456 ----- 1.330 -2.268 0.077
RESID 84 (D): -1.114 -0.329 ----- 1.406 0.852 0.104
RESID 85 (L): -3.541 -0.746 ----- 1.200 0.274 -0.881
RESID 86 (L): 0.621 -0.322 ----- 1.673 -0.557 -0.349
RESID 87 (V): -4.574 -0.313 ----- -1.995 -0.891 0.036
RESID 88 (A): -1.156 -0.458 ----- -0.430 -0.423 -0.549
RESID 89 (L): 9.737 -0.262 ----- 0.961 -3.652 0.021
RESID 90 (D): 12.096 0.035 ----- -0.206 1.654 4.021
RESID 91 (R): -0.736 0.166 ----- -0.431 0.570 0.426
RESID 92 (N): 1.473 -0.176 ----- 0.560 -0.352 0.472
RESID 93 (H): 1.009 -0.049 ----- 0.432 1.661 -1.388
RESID 94 (A): -3.112 -0.219 ----- 0.029 -0.342 -0.838
RESID 95 (R): -2.019 -0.121 ----- 0.215 0.262 -0.111
RESID 96 (L): 0.931 0.085 ----- 0.181 -0.368 0.162
RESID 97 (L): -0.247 0.076 ----- -0.072 0.655 -0.088
RESID 98 (R): -0.671 0.417 ----- -0.668 -0.926 -0.115
RESID 99 (Q): 2.137 -0.098 ----- 0.626 0.104 -0.135
RESID 100 (L): 1.250 0.126 ----- -0.220 0.074 -0.349
RESID 101 (G): 2.238 ----- ----- 0.635 ----- 0.181
RESID 102 (V): 1.009 -0.444 ----- 1.793 -1.659 -0.451
RESID 103 (E): 14.967 -0.282 ----- 1.871 -3.714 1.140
RESID 104 (A): 1.674 -0.421 ----- 0.656 -0.533 -0.162
RESID 105 (A): -5.072 -0.077 ----- -0.711 0.457 -0.059
RESID 106 (R): -0.355 -0.441 ----- -0.463 0.525 -0.024
RESID 107 (V): -3.263 0.955 ----- -1.564 1.101 -1.049
RESID 108 (R): -4.048 -0.024 ----- -0.810 0.580 -0.808
RESID 109 (M): -1.865 0.127 ----- -0.460 -1.681 0.299
RESID 110 (L): 4.022 -0.341 ----- 0.480 -0.811 0.444
RESID 111 (R): -4.616 -0.103 ----- 1.205 -1.129 0.298
RESID 112 (S): 0.305 -0.011 ----- 1.231 0.663 0.200
RESID 113 (F): 0.734 -0.157 ----- 0.953 0.006 -0.024
RESID 114 (D): -0.116 0.004 ----- -0.817 0.488 -0.023
RESID 115 (P): ----- 0.058 ----- 0.114 0.016 -----
RESID 116 (R): 0.707 -0.105 ----- 0.414 -0.570 0.418
RESID 117 (S): 1.549 -0.257 ----- -0.788 -0.375 0.341
RESID 118 (G): 0.560 ----- ----- 0.431 ----- -0.301
RESID 119 (T): ----- -0.372 ----- 0.666 -1.071 -----
RESID 120 (H): ----- -0.153 ----- 0.347 -1.734 -----
RESID 121 (A): 0.738 -0.275 ----- -0.197 -1.541 -0.664
RESID 122 (L): -2.084 -0.202 ----- 0.347 2.340 -0.683
RESID 123 (D): 4.552 0.003 ----- 2.344 -0.890 0.735
RESID 124 (V): 0.676 -0.032 ----- 1.857 -2.798 -0.295
RESID 125 (E): 3.457 -0.012 ----- 0.650 -0.424 0.616
RESID 126 (D): 4.240 -0.657 ----- 1.104 -0.990 0.274
RESID 127 (P): ----- 0.663 ----- -0.353 -1.050 -----
RESID 128 (Y): 3.819 -0.438 ----- 3.515 1.560 1.200
RESID 129 (Y): 3.371 -0.638 ----- 0.769 -2.632 1.025
RESID 130 (G): 1.237 ----- ----- -1.654 ----- -0.350
RESID 131 (D): 2.011 0.462 ----- -0.157 1.165 1.186
RESID 132 (H): ----- 0.309 ----- 1.582 -0.032 -----
RESID 133 (S): 2.606 0.156 ----- 1.056 -0.487 -0.158
RESID 134 (D): 1.407 0.190 ----- 1.201 0.706 0.294
RESID 135 (F): -0.108 -0.481 ----- 3.151 1.184 0.442
RESID 136 (E): 3.165 0.119 ----- 0.444 -0.162 0.271
RESID 137 (E): -0.025 0.206 ----- 0.107 -0.229 -0.033
RESID 138 (V): 0.130 -0.088 ----- 0.793 -0.167 0.134
RESID 139 (F): -1.916 -0.371 ----- 1.038 0.474 0.135
RESID 140 (A): -0.837 -0.100 ----- 0.255 -0.094 -0.132
RESID 141 (V): -0.179 0.256 ----- -0.709 0.509 0.276
RESID 142 (I): 1.741 -0.006 ----- 0.558 -0.390 -0.099
RESID 143 (E): 0.409 -0.210 ----- 0.652 0.879 0.562
RESID 144 (S): -2.832 0.010 ----- 0.422 0.148 -0.164
RESID 145 (A): -1.416 -0.209 ----- -0.794 2.533 -0.153
RESID 146 (L): -5.290 0.088 ----- -0.371 0.109 -0.826
RESID 147 (P): ----- 0.085 ----- 3.109 0.198 -----
RESID 148 (G): -3.834 ----- ----- 1.619 ----- -0.005
RESID 149 (L): 4.482 0.424 ----- 0.064 -0.225 -0.879
RESID 150 (H): 1.853 -0.115 ----- 0.638 0.554 -0.293
RESID 151 (D): -1.686 -0.007 ----- -0.254 -0.646 -0.389
RESID 152 (W): 1.063 -0.293 ----- 1.234 -0.359 -0.027
RESID 153 (V): 1.861 -0.533 ----- 0.743 0.974 -0.136
RESID 154 (D): -1.148 -0.136 ----- -1.081 -1.081 -0.275
RESID 155 (E): 0.333 -0.020 ----- -0.116 -0.066 -0.533
RESID 156 (R): 0.119 -0.180 ----- -0.255 -0.210 -0.321
RESID 157 (L): 2.032 -0.017 ----- -0.605 0.814 0.275
RESID 158 (A): -1.279 0.046 ----- -0.806 -0.934 -0.122
RESID 159 (R): 1.455 0.010 ----- 0.066 0.955 -0.209
RESID 160 (N): -0.717 0.177 ----- -0.554 0.770 0.419
RESID 161 (G): 1.895 ----- ----- 0.411 ----- 0.616
RESID 162 (P): ----- -0.171 ----- 0.389 0.297 -----
DATA CS_STAT_INFO N RMS: 3.243 ppm Count: 149 Average Difference: -0.024 +/- 3.253 ppm
DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 175 Average Difference: 0.043 +/- 0.380 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 161 Average Difference: -0.289 +/- 0.985 ppm
DATA CS_STAT_INFO CB RMS: 1.389 ppm Count: 147 Average Difference: -0.126 +/- 1.388 ppm
DATA CS_STAT_INFO HN RMS: 0.751 ppm Count: 149 Average Difference: -0.052 +/- 0.752 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 118.980 0.870
RESID 1 (M): HA 4.500 4.500 4.712 -0.212
RESID 1 (M): CA 55.450 55.450 55.455 -0.005
RESID 1 (M): CB 33.170 33.170 33.387 -0.217
RESID 1 (M): H 8.140 8.140 8.193 -0.053
RESID 2 (S): N 117.000 117.000 118.632 -1.632
RESID 2 (S): HA 4.430 4.430 4.565 -0.135
RESID 2 (S): CA 58.320 58.320 57.858 0.463
RESID 2 (S): CB 63.990 63.990 63.764 0.226
RESID 2 (S): H 8.340 8.340 8.376 -0.036
RESID 3 (D): N 123.200 123.200 127.536 -4.336
RESID 3 (D): HA 4.860 4.860 4.802 0.058
RESID 3 (D): CA 52.880 52.880 53.138 -0.258
RESID 3 (D): CB 40.800 40.800 40.687 0.113
RESID 3 (D): H 8.260 8.260 8.525 -0.265
RESID 4 (P): HA 4.400 4.400 4.512 -0.112
RESID 4 (P): CA 62.820 62.820 62.583 0.237
RESID 4 (P): CB 31.910 31.910 32.770 -0.860
RESID 5 (L): N 123.160 123.160 119.858 3.302
RESID 5 (L): HA 4.390 4.390 4.368 0.022
RESID 5 (L): CA 55.280 55.280 54.926 0.354
RESID 5 (L): CB 44.350 44.350 42.893 1.457
RESID 5 (L): H 7.670 7.670 8.057 -0.387
RESID 6 (H): N 127.160 127.160 118.565 8.595
RESID 6 (H): HA 6.030 6.030 4.929 1.101
RESID 6 (H): CA 52.900 52.900 55.235 -2.335
RESID 6 (H): CB 32.130 32.130 31.307 0.823
RESID 6 (H): H 10.080 10.080 8.694 1.386
RESID 7 (V): N 128.620 128.620 127.043 1.577
RESID 7 (V): HA 4.500 4.500 4.836 -0.336
RESID 7 (V): CA 60.800 60.800 60.794 0.006
RESID 7 (V): CB 34.800 34.800 31.267 3.533
RESID 7 (V): H 8.930 8.930 9.031 -0.101
RESID 8 (T): N 121.530 121.530 123.708 -2.178
RESID 8 (T): HA 5.270 5.270 4.670 0.600
RESID 8 (T): CA 58.520 58.520 59.392 -0.872
RESID 8 (T): CB 70.750 70.750 69.600 1.150
RESID 8 (T): H 7.970 7.970 8.939 -0.969
RESID 9 (F): N 125.360 125.360 128.778 -3.418
RESID 9 (F): HA 5.210 5.210 5.044 0.166
RESID 9 (F): CA 56.310 56.310 56.084 0.226
RESID 9 (F): CB 42.830 42.830 39.640 3.190
RESID 9 (F): H 8.180 8.180 8.209 -0.029
RESID 10 (V): N 121.120 121.120 121.890 -0.770
RESID 10 (V): HA 5.360 5.360 5.312 0.048
RESID 10 (V): CA 60.420 60.420 60.871 -0.452
RESID 10 (V): CB 35.550 35.550 33.237 2.313
RESID 10 (V): H 8.710 8.710 9.249 -0.539
RESID 11 (C): N 123.270 123.270 126.266 -2.996
RESID 11 (C): HA 3.260 3.260 4.291 -1.031
RESID 11 (C): CA 57.630 57.630 56.457 1.173
RESID 11 (C): CB 30.350 30.350 31.503 -1.153
RESID 11 (C): H 7.940 7.940 8.620 -0.680
RESID 12 (T): HA 5.010 5.010 4.015 0.995
RESID 12 (T): CA 64.870 64.870 63.633 1.236
RESID 12 (T): CB 69.180 69.180 67.117 2.063
RESID 13 (G): CA 44.960 44.960 45.028 -0.068
RESID 14 (N): N 119.960 119.960 116.725 3.235
RESID 14 (N): HA 3.930 3.930 4.330 -0.400
RESID 14 (N): CA 54.870 54.870 54.385 0.485
RESID 14 (N): CB 40.670 40.670 38.048 2.622
RESID 14 (N): H 9.280 9.280 8.636 0.644
RESID 15 (I): N 101.060 101.060 109.776 -8.716
RESID 15 (I): HA 4.680 4.680 4.566 0.114
RESID 15 (I): CA 62.790 62.790 61.662 1.128
RESID 15 (I): CB 42.140 42.140 38.114 4.026
RESID 15 (I): H 7.100 7.100 7.985 -0.885
RESID 16 (C): N 116.020 116.020 117.375 -1.355
RESID 16 (C): HA 4.940 4.940 4.708 0.232
RESID 16 (C): CA 60.060 60.060 58.078 1.982
RESID 16 (C): CB 28.950 28.950 29.010 -0.060
RESID 16 (C): H 7.700 7.700 7.785 -0.085
RESID 18 (S): N 122.340 122.340 114.438 7.902
RESID 18 (S): HA 3.810 3.810 4.165 -0.355
RESID 18 (S): CA 62.710 62.710 63.120 -0.410
RESID 18 (S): CB 64.860 64.860 61.294 3.566
RESID 18 (S): H 11.420 11.420 8.600 2.820
RESID 19 (P): HA 3.970 3.970 4.185 -0.215
RESID 19 (P): CA 65.030 65.030 64.772 0.258
RESID 19 (P): CB 28.690 28.690 30.868 -2.178
RESID 20 (M): N 112.430 112.430 118.937 -6.507
RESID 20 (M): HA 3.730 3.730 3.999 -0.269
RESID 20 (M): CA 60.160 60.160 58.154 2.006
RESID 20 (M): CB 33.040 33.040 31.445 1.595
RESID 20 (M): H 6.310 6.310 7.523 -1.213
RESID 21 (A): N 117.800 117.800 119.711 -1.911
RESID 21 (A): HA 3.400 3.400 3.815 -0.415
RESID 21 (A): CA 54.990 54.990 54.252 0.738
RESID 21 (A): CB 16.490 16.490 17.775 -1.285
RESID 21 (A): H 6.550 6.550 7.429 -0.879
RESID 22 (E): N 115.520 115.520 118.737 -3.217
RESID 22 (E): HA 3.680 3.680 4.023 -0.343
RESID 22 (E): CA 59.550 59.550 59.696 -0.146
RESID 22 (E): CB 29.790 29.790 29.748 0.042
RESID 22 (E): H 7.800 7.800 7.606 0.194
RESID 23 (K): N 114.220 114.220 116.202 -1.982
RESID 23 (K): HA 4.000 4.000 4.158 -0.158
RESID 23 (K): CA 57.760 57.760 57.988 -0.228
RESID 23 (K): CB 30.800 30.800 32.362 -1.562
RESID 23 (K): H 8.040 8.040 7.424 0.616
RESID 24 (M): N 115.250 115.250 119.694 -4.444
RESID 24 (M): HA 3.950 3.950 3.760 0.190
RESID 24 (M): CA 57.980 57.980 58.897 -0.917
RESID 24 (M): CB 35.500 35.500 32.252 3.248
RESID 24 (M): H 7.610 7.610 7.412 0.198
RESID 25 (F): N 119.090 119.090 116.036 3.054
RESID 25 (F): HA 4.340 4.340 4.587 -0.247
RESID 25 (F): CA 60.030 60.030 60.044 -0.014
RESID 25 (F): CB 39.460 39.460 37.373 2.087
RESID 25 (F): H 8.560 8.560 7.768 0.792
RESID 26 (A): N 117.830 117.830 122.609 -4.779
RESID 26 (A): HA 3.930 3.930 3.749 0.181
RESID 26 (A): CA 56.060 56.060 55.127 0.933
RESID 26 (A): CB 18.410 18.410 17.888 0.522
RESID 26 (A): H 8.800 8.800 7.178 1.622
RESID 27 (Q): N 117.550 117.550 118.375 -0.825
RESID 27 (Q): HA 4.050 4.050 3.922 0.128
RESID 27 (Q): CA 59.610 59.610 58.841 0.769
RESID 27 (Q): CB 28.450 28.450 27.821 0.629
RESID 27 (Q): H 7.690 7.690 7.751 -0.061
RESID 28 (Q): N 117.530 117.530 119.794 -2.264
RESID 28 (Q): HA 4.140 4.140 4.064 0.076
RESID 28 (Q): CA 59.180 59.180 58.761 0.419
RESID 28 (Q): CB 28.110 28.110 28.922 -0.812
RESID 28 (Q): H 8.210 8.210 7.531 0.679
RESID 29 (L): N 119.330 119.330 120.020 -0.690
RESID 29 (L): HA 3.930 3.930 4.067 -0.137
RESID 29 (L): CA 58.080 58.080 57.957 0.123
RESID 29 (L): CB 41.900 41.900 41.508 0.392
RESID 29 (L): H 8.540 8.540 8.427 0.113
RESID 30 (R): N 120.880 120.880 117.890 2.990
RESID 30 (R): HA 3.970 3.970 4.094 -0.124
RESID 30 (R): CA 59.790 59.790 59.099 0.691
RESID 30 (R): CB 29.520 29.520 29.323 0.198
RESID 30 (R): H 8.050 8.050 7.954 0.096
RESID 31 (H): N 119.770 119.770 118.628 1.142
RESID 31 (H): HA 4.550 4.550 4.420 0.130
RESID 31 (H): CA 58.080 58.080 58.293 -0.213
RESID 31 (H): CB 30.710 30.710 30.224 0.486
RESID 31 (H): H 8.440 8.440 8.415 0.025
RESID 32 (R): N 115.430 115.430 116.991 -1.561
RESID 32 (R): HA 4.590 4.590 4.477 0.113
RESID 32 (R): CA 55.970 55.970 56.107 -0.137
RESID 32 (R): CB 31.220 31.220 31.663 -0.443
RESID 32 (R): H 7.500 7.500 7.827 -0.327
RESID 33 (G): N 106.730 106.730 108.831 -2.101
RESID 33 (G): CA 46.200 46.200 45.109 1.091
RESID 33 (G): H 7.750 7.750 8.213 -0.463
RESID 34 (L): N 119.980 119.980 117.291 2.689
RESID 34 (L): HA 4.680 4.680 4.862 -0.182
RESID 34 (L): CA 54.150 54.150 53.733 0.417
RESID 34 (L): CB 43.190 43.190 42.538 0.652
RESID 34 (L): H 7.980 7.980 8.447 -0.467
RESID 35 (G): N 108.660 108.660 109.244 -0.584
RESID 35 (G): CA 47.100 47.100 47.821 -0.721
RESID 35 (G): H 8.830 8.830 7.875 0.955
RESID 36 (D): N 115.360 115.360 119.463 -4.103
RESID 36 (D): HA 4.770 4.770 4.641 0.129
RESID 36 (D): CA 54.390 54.390 55.086 -0.695
RESID 36 (D): CB 41.170 41.170 40.464 0.706
RESID 36 (D): H 8.300 8.300 7.957 0.343
RESID 37 (A): N 121.460 121.460 120.952 0.508
RESID 37 (A): HA 4.310 4.310 4.209 0.101
RESID 37 (A): CA 52.950 52.950 53.482 -0.532
RESID 37 (A): CB 20.850 20.850 20.424 0.426
RESID 37 (A): H 7.380 7.380 7.741 -0.361
RESID 38 (V): N 115.660 115.660 117.161 -1.501
RESID 38 (V): HA 4.800 4.800 4.577 0.223
RESID 38 (V): CA 60.040 60.040 60.263 -0.223
RESID 38 (V): CB 35.190 35.190 34.787 0.403
RESID 38 (V): H 7.100 7.100 7.697 -0.597
RESID 39 (R): N 129.230 129.230 127.781 1.449
RESID 39 (R): HA 4.540 4.540 4.558 -0.018
RESID 39 (R): CA 54.710 54.710 53.436 1.274
RESID 39 (R): CB 32.320 32.320 31.165 1.155
RESID 39 (R): H 9.730 9.730 8.515 1.215
RESID 40 (V): N 126.240 126.240 124.145 2.095
RESID 40 (V): HA 5.690 5.690 4.873 0.817
RESID 40 (V): CA 60.560 60.560 61.648 -1.089
RESID 40 (V): CB 33.940 33.940 34.607 -0.667
RESID 40 (V): H 8.610 8.610 8.415 0.195
RESID 41 (T): N 117.310 117.310 119.040 -1.730
RESID 41 (T): HA 4.890 4.890 4.818 0.072
RESID 41 (T): CA 60.300 60.300 59.572 0.728
RESID 41 (T): CB 73.890 73.890 71.121 2.769
RESID 41 (T): H 8.870 8.870 9.131 -0.261
RESID 42 (S): N 109.960 109.960 113.497 -3.537
RESID 42 (S): HA 5.720 5.720 4.917 0.803
RESID 42 (S): CA 58.090 58.090 57.959 0.131
RESID 42 (S): CB 65.870 65.870 66.612 -0.742
RESID 42 (S): H 8.060 8.060 8.589 -0.529
RESID 43 (A): N 119.200 119.200 119.660 -0.460
RESID 43 (A): HA 4.260 4.260 5.287 -1.027
RESID 43 (A): CA 51.180 51.180 51.801 -0.621
RESID 43 (A): CB 20.830 20.830 21.909 -1.079
RESID 43 (A): H 8.710 8.710 9.074 -0.364
RESID 44 (G): N 104.090 104.090 106.276 -2.186
RESID 44 (G): CA 42.540 42.540 44.221 -1.681
RESID 44 (G): H 8.670 8.670 8.242 0.428
RESID 45 (T): N 114.060 114.060 116.710 -2.650
RESID 45 (T): HA 4.080 4.080 4.108 -0.028
RESID 45 (T): CA 64.680 64.680 64.471 0.209
RESID 45 (T): CB 67.880 67.880 68.683 -0.803
RESID 45 (T): H 9.120 9.120 8.401 0.719
RESID 46 (G): N 110.380 110.380 108.096 2.284
RESID 46 (G): CA 43.830 43.830 43.958 -0.128
RESID 46 (G): H 8.930 8.930 8.248 0.682
RESID 47 (N): N 113.440 113.440 117.676 -4.236
RESID 47 (N): HA 4.490 4.490 4.372 0.118
RESID 47 (N): CA 51.760 51.760 54.333 -2.573
RESID 47 (N): CB 38.850 38.850 36.812 2.038
RESID 47 (N): H 7.600 7.600 7.687 -0.087
RESID 48 (W): N 117.300 117.300 121.271 -3.971
RESID 48 (W): HA 3.900 3.900 4.388 -0.488
RESID 48 (W): CA 60.860 60.860 60.200 0.660
RESID 48 (W): CB 28.520 28.520 29.043 -0.523
RESID 48 (W): H 6.920 6.920 8.664 -1.744
RESID 49 (H): N 111.590 111.590 115.181 -3.591
RESID 49 (H): HA 4.880 4.880 4.831 0.049
RESID 49 (H): CA 53.860 53.860 55.532 -1.672
RESID 49 (H): CB 31.040 31.040 29.754 1.286
RESID 49 (H): H 8.620 8.620 8.414 0.206
RESID 50 (V): N 119.010 119.010 120.086 -1.076
RESID 50 (V): HA 3.200 3.200 3.667 -0.467
RESID 50 (V): CA 65.680 65.680 64.499 1.181
RESID 50 (V): CB 31.390 31.390 31.891 -0.501
RESID 50 (V): H 6.880 6.880 7.516 -0.636
RESID 51 (G): N 115.450 115.450 115.528 -0.078
RESID 51 (G): CA 44.940 44.940 45.405 -0.465
RESID 51 (G): H 9.120 9.120 9.258 -0.138
RESID 52 (S): N 116.620 116.620 115.377 1.243
RESID 52 (S): HA 4.610 4.610 4.765 -0.155
RESID 52 (S): CA 59.310 59.310 57.503 1.807
RESID 52 (S): CB 64.630 64.630 65.003 -0.373
RESID 52 (S): H 8.430 8.430 8.064 0.366
RESID 53 (C): N 118.690 118.690 117.810 0.880
RESID 53 (C): HA 5.100 5.100 5.183 -0.083
RESID 53 (C): CA 57.670 57.670 55.899 1.771
RESID 53 (C): CB 28.350 28.350 31.010 -2.660
RESID 53 (C): H 8.170 8.170 8.491 -0.321
RESID 54 (A): N 118.580 118.580 124.005 -5.425
RESID 54 (A): HA 4.120 4.120 4.095 0.025
RESID 54 (A): CA 52.640 52.640 52.959 -0.319
RESID 54 (A): CB 16.630 16.630 19.320 -2.691
RESID 54 (A): H 8.420 8.420 8.514 -0.094
RESID 55 (D): N 121.500 121.500 123.065 -1.565
RESID 55 (D): HA 4.340 4.340 4.389 -0.049
RESID 55 (D): CA 55.050 55.050 54.942 0.108
RESID 55 (D): CB 46.060 46.060 42.990 3.070
RESID 55 (D): H 8.470 8.470 8.285 0.185
RESID 56 (E): N 127.840 127.840 126.419 1.421
RESID 56 (E): HA 4.040 4.040 3.803 0.237
RESID 56 (E): CA 59.640 59.640 59.373 0.267
RESID 56 (E): CB 29.500 29.500 29.361 0.139
RESID 56 (E): H 9.230 9.230 8.855 0.375
RESID 57 (R): N 120.820 120.820 117.915 2.905
RESID 57 (R): HA 3.810 3.810 3.730 0.080
RESID 57 (R): CA 58.150 58.150 58.390 -0.240
RESID 57 (R): CB 27.270 27.270 28.687 -1.417
RESID 57 (R): H 9.220 9.220 8.404 0.816
RESID 58 (A): N 121.590 121.590 122.472 -0.882
RESID 58 (A): HA 4.160 4.160 4.170 -0.010
RESID 58 (A): CA 54.780 54.780 54.376 0.404
RESID 58 (A): CB 18.490 18.490 18.139 0.351
RESID 58 (A): H 6.680 6.680 7.554 -0.874
RESID 59 (A): N 118.970 118.970 122.102 -3.132
RESID 59 (A): HA 3.860 3.860 3.918 -0.058
RESID 59 (A): CA 55.020 55.020 55.370 -0.350
RESID 59 (A): CB 18.070 18.070 18.316 -0.246
RESID 59 (A): H 8.540 8.540 8.402 0.138
RESID 60 (G): N 104.160 104.160 106.709 -2.549
RESID 60 (G): CA 47.270 47.270 47.193 0.077
RESID 60 (G): H 8.210 8.210 7.967 0.243
RESID 61 (V): N 122.820 122.820 123.257 -0.437
RESID 61 (V): HA 3.850 3.850 3.675 0.175
RESID 61 (V): CA 66.250 66.250 66.217 0.033
RESID 61 (V): CB 31.890 31.890 31.324 0.566
RESID 61 (V): H 7.310 7.310 7.949 -0.639
RESID 62 (L): N 120.310 120.310 118.836 1.474
RESID 62 (L): HA 3.980 3.980 4.160 -0.180
RESID 62 (L): CA 58.950 58.950 58.408 0.542
RESID 62 (L): CB 41.500 41.500 41.497 0.003
RESID 62 (L): H 8.090 8.090 8.402 -0.312
RESID 63 (R): N 119.440 119.440 119.456 -0.016
RESID 63 (R): HA 4.180 4.180 4.475 -0.295
RESID 63 (R): CA 59.450 59.450 58.422 1.028
RESID 63 (R): CB 30.380 30.380 29.018 1.362
RESID 63 (R): H 8.740 8.740 8.844 -0.104
RESID 64 (A): N 122.560 122.560 123.179 -0.619
RESID 64 (A): HA 4.030 4.030 4.113 -0.083
RESID 64 (A): CA 54.540 54.540 54.427 0.113
RESID 64 (A): CB 18.080 18.080 18.062 0.018
RESID 64 (A): H 7.910 7.910 8.141 -0.231
RESID 65 (H): N 112.690 112.690 114.747 -2.057
RESID 65 (H): HA 4.640 4.640 4.690 -0.050
RESID 65 (H): CA 55.500 55.500 56.198 -0.698
RESID 65 (H): CB 30.320 30.320 30.014 0.306
RESID 65 (H): H 7.410 7.410 7.863 -0.453
RESID 66 (G): N 107.440 107.440 106.281 1.159
RESID 66 (G): CA 46.360 46.360 45.158 1.202
RESID 66 (G): H 7.850 7.850 7.780 0.070
RESID 67 (Y): N 119.940 119.940 121.635 -1.695
RESID 67 (Y): HA 4.800 4.800 4.823 -0.023
RESID 67 (Y): CA 57.100 57.100 56.299 0.801
RESID 67 (Y): CB 39.860 39.860 38.985 0.875
RESID 67 (Y): H 8.380 8.380 8.329 0.051
RESID 68 (P): HA 4.560 4.560 4.519 0.041
RESID 68 (P): CA 62.600 62.600 62.940 -0.340
RESID 68 (P): CB 32.810 32.810 32.471 0.339
RESID 69 (T): N 100.660 100.660 106.373 -5.713
RESID 69 (T): HA 4.300 4.300 4.463 -0.163
RESID 69 (T): CA 61.250 61.250 60.920 0.330
RESID 69 (T): CB 70.740 70.740 69.522 1.218
RESID 69 (T): H 7.860 7.860 8.014 -0.154
RESID 70 (D): N 122.880 122.880 122.278 0.602
RESID 70 (D): HA 4.410 4.410 4.535 -0.125
RESID 70 (D): CA 55.870 55.870 54.874 0.996
RESID 70 (D): CB 40.970 40.970 41.858 -0.888
RESID 70 (D): H 7.940 7.940 7.858 0.082
RESID 71 (H): N 121.720 121.720 124.522 -2.802
RESID 71 (H): HA 4.700 4.700 4.777 -0.077
RESID 71 (H): CA 57.390 57.390 56.472 0.918
RESID 71 (H): CB 35.340 35.340 32.924 2.416
RESID 71 (H): H 8.000 8.000 8.148 -0.148
RESID 72 (R): N 125.760 125.760 125.469 0.291
RESID 72 (R): HA 4.290 4.290 4.941 -0.651
RESID 72 (R): CA 54.430 54.430 53.965 0.466
RESID 72 (R): CB 32.310 32.310 31.725 0.585
RESID 72 (R): H 7.230 7.230 7.883 -0.653
RESID 73 (A): N 127.970 127.970 129.557 -1.587
RESID 73 (A): HA 4.630 4.630 4.716 -0.086
RESID 73 (A): CA 52.180 52.180 52.380 -0.200
RESID 73 (A): CB 18.900 18.900 20.110 -1.210
RESID 73 (A): H 9.090 9.090 8.341 0.749
RESID 74 (A): N 126.090 126.090 125.536 0.554
RESID 74 (A): HA 4.790 4.790 4.856 -0.066
RESID 74 (A): CA 50.970 50.970 50.322 0.648
RESID 74 (A): CB 23.620 23.620 22.283 1.337
RESID 74 (A): H 9.410 9.410 9.643 -0.233
RESID 75 (Q): N 123.260 123.260 119.345 3.915
RESID 75 (Q): HA 4.950 4.950 4.650 0.300
RESID 75 (Q): CA 53.550 53.550 53.855 -0.305
RESID 75 (Q): CB 30.050 30.050 31.245 -1.195
RESID 75 (Q): H 8.800 8.800 8.389 0.411
RESID 76 (V): N 125.510 125.510 123.606 1.904
RESID 76 (V): HA 3.300 3.300 3.389 -0.089
RESID 76 (V): CA 63.580 63.580 63.717 -0.137
RESID 76 (V): CB 32.490 32.490 30.751 1.739
RESID 76 (V): H 8.550 8.550 7.913 0.637
RESID 77 (G): N 121.850 121.850 115.842 6.008
RESID 77 (G): CA 43.840 43.840 44.304 -0.465
RESID 77 (G): H 10.930 10.930 8.157 2.773
RESID 78 (T): N 115.210 115.210 115.680 -0.470
RESID 78 (T): HA 3.700 3.700 3.974 -0.274
RESID 78 (T): CA 66.440 66.440 67.610 -1.170
RESID 78 (T): CB 68.770 68.770 68.879 -0.109
RESID 78 (T): H 8.540 8.540 8.425 0.115
RESID 79 (E): N 119.360 119.360 118.635 0.725
RESID 79 (E): HA 3.960 3.960 4.006 -0.046
RESID 79 (E): CA 59.030 59.030 58.737 0.293
RESID 79 (E): CB 29.060 29.060 28.960 0.099
RESID 79 (E): H 9.110 9.110 8.860 0.250
RESID 80 (H): N 118.380 118.380 116.883 1.497
RESID 80 (H): HA 3.940 3.940 4.250 -0.310
RESID 80 (H): CA 60.420 60.420 58.974 1.446
RESID 80 (H): CB 30.930 30.930 30.262 0.668
RESID 80 (H): H 7.040 7.040 7.549 -0.509
RESID 81 (L): N 114.010 114.010 119.259 -5.249
RESID 81 (L): HA 3.900 3.900 4.110 -0.210
RESID 81 (L): CA 56.680 56.680 56.577 0.103
RESID 81 (L): CB 40.730 40.730 41.378 -0.648
RESID 81 (L): H 7.850 7.850 8.248 -0.398
RESID 82 (A): N 119.050 119.050 118.251 0.799
RESID 82 (A): HA 4.390 4.390 4.278 0.112
RESID 82 (A): CA 51.200 51.200 51.362 -0.162
RESID 82 (A): CB 19.180 19.180 18.915 0.265
RESID 82 (A): H 6.950 6.950 7.367 -0.417
RESID 83 (A): N 122.500 122.500 122.130 0.370
RESID 83 (A): HA 3.760 3.760 4.266 -0.506
RESID 83 (A): CA 53.350 53.350 51.569 1.780
RESID 83 (A): CB 17.320 17.320 19.416 -2.096
RESID 83 (A): H 7.280 7.280 7.304 -0.024
RESID 84 (D): N 118.740 118.740 120.361 -1.621
RESID 84 (D): HA 4.410 4.410 4.676 -0.266
RESID 84 (D): CA 57.640 57.640 56.635 1.005
RESID 84 (D): CB 42.900 42.900 41.881 1.019
RESID 84 (D): H 8.440 8.440 8.952 -0.512
RESID 85 (L): N 115.180 115.180 118.238 -3.058
RESID 85 (L): HA 4.180 4.180 4.820 -0.640
RESID 85 (L): CA 55.040 55.040 53.862 1.178
RESID 85 (L): CB 45.170 45.170 44.853 0.317
RESID 85 (L): H 7.280 7.280 8.084 -0.804
RESID 86 (L): N 128.140 128.140 127.659 0.481
RESID 86 (L): HA 4.690 4.690 4.959 -0.269
RESID 86 (L): CA 55.380 55.380 53.695 1.685
RESID 86 (L): CB 42.170 42.170 42.680 -0.510
RESID 86 (L): H 8.780 8.780 9.185 -0.405
RESID 87 (V): N 122.630 122.630 127.420 -4.790
RESID 87 (V): HA 4.630 4.630 4.899 -0.269
RESID 87 (V): CA 59.910 59.910 62.022 -2.112
RESID 87 (V): CB 30.840 30.840 31.594 -0.754
RESID 87 (V): H 9.010 9.010 9.071 -0.061
RESID 88 (A): N 129.820 129.820 131.184 -1.364
RESID 88 (A): HA 4.520 4.520 5.007 -0.487
RESID 88 (A): CA 50.780 50.780 51.408 -0.628
RESID 88 (A): CB 20.780 20.780 20.912 -0.132
RESID 88 (A): H 8.590 8.590 9.155 -0.565
RESID 89 (L): N 129.280 129.280 119.707 9.573
RESID 89 (L): HA 4.310 4.310 4.664 -0.354
RESID 89 (L): CA 55.450 55.450 55.051 0.399
RESID 89 (L): CB 38.020 38.020 41.951 -3.931
RESID 89 (L): H 8.570 8.570 8.649 -0.079
RESID 90 (D): N 126.910 126.910 116.383 10.527
RESID 90 (D): HA 4.800 4.800 4.898 -0.098
RESID 90 (D): CA 52.950 52.950 52.943 0.007
RESID 90 (D): CB 43.810 43.810 43.084 0.726
RESID 90 (D): H 11.450 11.450 7.509 3.941
RESID 91 (R): N 116.950 116.950 121.681 -4.731
RESID 91 (R): HA 4.020 4.020 3.893 0.127
RESID 91 (R): CA 58.830 58.830 59.592 -0.762
RESID 91 (R): CB 30.280 30.280 29.727 0.553
RESID 91 (R): H 8.650 8.650 8.049 0.601
RESID 92 (N): N 120.740 120.740 118.428 2.312
RESID 92 (N): HA 4.380 4.380 4.509 -0.129
RESID 92 (N): CA 56.130 56.130 56.800 -0.670
RESID 92 (N): CB 37.620 37.620 38.099 -0.479
RESID 92 (N): H 8.610 8.610 8.518 0.092
RESID 93 (H): N 121.170 121.170 120.200 0.970
RESID 93 (H): HA 4.190 4.190 4.181 0.009
RESID 93 (H): CA 59.510 59.510 59.181 0.329
RESID 93 (H): CB 31.380 31.380 29.700 1.680
RESID 93 (H): H 7.430 7.430 8.516 -1.086
RESID 94 (A): N 118.270 118.270 121.458 -3.188
RESID 94 (A): HA 3.740 3.740 3.954 -0.214
RESID 94 (A): CA 55.500 55.500 55.465 0.035
RESID 94 (A): CB 17.970 17.970 18.339 -0.369
RESID 94 (A): H 7.190 7.190 8.123 -0.933
RESID 95 (R): N 117.190 117.190 119.120 -1.930
RESID 95 (R): HA 3.910 3.910 4.040 -0.130
RESID 95 (R): CA 59.500 59.500 59.237 0.263
RESID 95 (R): CB 30.230 30.230 30.009 0.221
RESID 95 (R): H 7.600 7.600 7.691 -0.091
RESID 96 (L): N 120.700 120.700 119.776 0.924
RESID 96 (L): HA 4.080 4.080 3.990 0.090
RESID 96 (L): CA 57.900 57.900 57.694 0.206
RESID 96 (L): CB 41.340 41.340 41.700 -0.360
RESID 96 (L): H 7.990 7.990 7.880 0.110
RESID 97 (L): N 118.390 118.390 118.606 -0.216
RESID 97 (L): HA 3.910 3.910 3.836 0.074
RESID 97 (L): CA 58.100 58.100 58.109 -0.009
RESID 97 (L): CB 41.890 41.890 41.223 0.667
RESID 97 (L): H 8.210 8.210 8.206 0.004
RESID 98 (R): N 117.470 117.470 118.044 -0.574
RESID 98 (R): HA 4.480 4.480 4.020 0.460
RESID 98 (R): CA 58.360 58.360 59.051 -0.691
RESID 98 (R): CB 28.740 28.740 29.606 -0.866
RESID 98 (R): H 7.740 7.740 7.820 -0.080
RESID 99 (Q): N 121.400 121.400 118.780 2.620
RESID 99 (Q): HA 4.070 4.070 4.176 -0.106
RESID 99 (Q): CA 58.680 58.680 58.174 0.506
RESID 99 (Q): CB 28.320 28.320 28.216 0.104
RESID 99 (Q): H 8.030 8.030 8.031 -0.001
RESID 100 (L): N 118.940 118.940 117.130 1.810
RESID 100 (L): HA 4.260 4.260 4.198 0.062
RESID 100 (L): CA 55.460 55.460 55.239 0.221
RESID 100 (L): CB 42.240 42.240 42.175 0.065
RESID 100 (L): H 7.780 7.780 7.977 -0.197
RESID 101 (G): N 105.740 105.740 104.180 1.560
RESID 101 (G): CA 45.030 45.030 44.267 0.763
RESID 101 (G): H 7.700 7.700 7.599 0.101
RESID 102 (V): N 122.330 122.330 121.161 1.169
RESID 102 (V): HA 3.630 3.630 4.048 -0.418
RESID 102 (V): CA 63.600 63.600 62.542 1.058
RESID 102 (V): CB 31.490 31.490 33.224 -1.734
RESID 102 (V): H 7.520 7.520 7.985 -0.465
RESID 103 (E): N 128.990 128.990 114.621 14.369
RESID 103 (E): HA 4.170 4.170 4.454 -0.284
RESID 103 (E): CA 56.920 56.920 55.006 1.914
RESID 103 (E): CB 28.950 28.950 32.789 -3.839
RESID 103 (E): H 9.210 9.210 8.076 1.134
RESID 104 (A): N 124.410 124.410 122.789 1.621
RESID 104 (A): HA 3.760 3.760 4.179 -0.419
RESID 104 (A): CA 55.640 55.640 55.076 0.564
RESID 104 (A): CB 18.140 18.140 18.636 -0.496
RESID 104 (A): H 8.500 8.500 8.694 -0.194
RESID 105 (A): N 115.110 115.110 120.205 -5.095
RESID 105 (A): HA 4.130 4.130 4.194 -0.064
RESID 105 (A): CA 54.040 54.040 54.800 -0.760
RESID 105 (A): CB 19.060 19.060 18.576 0.484
RESID 105 (A): H 8.270 8.270 8.382 -0.112
RESID 106 (R): N 115.080 115.080 114.741 0.339
RESID 106 (R): HA 4.460 4.460 4.827 -0.367
RESID 106 (R): CA 56.510 56.510 56.871 -0.361
RESID 106 (R): CB 32.370 32.370 31.678 0.692
RESID 106 (R): H 7.740 7.740 7.739 0.001
RESID 107 (V): N 118.170 118.170 121.893 -3.723
RESID 107 (V): HA 5.070 5.070 4.078 0.992
RESID 107 (V): CA 60.640 60.640 62.471 -1.831
RESID 107 (V): CB 33.600 33.600 32.488 1.112
RESID 107 (V): H 7.290 7.290 8.281 -0.991
RESID 108 (R): N 124.250 124.250 128.471 -4.221
RESID 108 (R): HA 4.620 4.620 4.638 -0.018
RESID 108 (R): CA 51.890 51.890 52.827 -0.937
RESID 108 (R): CB 34.980 34.980 34.153 0.827
RESID 108 (R): H 8.420 8.420 9.209 -0.789
RESID 109 (M): N 119.570 119.570 121.684 -2.114
RESID 109 (M): HA 4.960 4.960 4.920 0.040
RESID 109 (M): CA 53.820 53.820 54.223 -0.403
RESID 109 (M): CB 30.680 30.680 32.367 -1.687
RESID 109 (M): H 8.890 8.890 8.630 0.260
RESID 110 (L): N 128.660 128.660 126.682 1.978
RESID 110 (L): HA 3.960 3.960 4.339 -0.379
RESID 110 (L): CA 59.600 59.600 59.142 0.459
RESID 110 (L): CB 41.080 41.080 41.670 -0.590
RESID 110 (L): H 9.200 9.200 9.029 0.171
RESID 111 (R): N 111.910 111.910 116.382 -4.472
RESID 111 (R): HA 3.950 3.950 4.083 -0.133
RESID 111 (R): CA 59.920 59.920 58.713 1.207
RESID 111 (R): CB 28.500 28.500 29.575 -1.075
RESID 111 (R): H 8.930 8.930 8.641 0.289
RESID 112 (S): N 114.800 114.800 114.934 -0.134
RESID 112 (S): HA 4.290 4.290 4.320 -0.030
RESID 112 (S): CA 60.880 60.880 59.728 1.151
RESID 112 (S): CB 63.190 63.190 62.537 0.653
RESID 112 (S): H 7.680 7.680 7.702 -0.022
RESID 113 (F): N 119.260 119.260 119.113 0.147
RESID 113 (F): HA 4.350 4.350 4.465 -0.115
RESID 113 (F): CA 59.930 59.930 58.999 0.930
RESID 113 (F): CB 39.720 39.720 39.419 0.301
RESID 113 (F): H 7.600 7.600 7.615 -0.015
RESID 114 (D): N 121.170 121.170 121.503 -0.333
RESID 114 (D): HA 5.020 5.020 5.018 0.002
RESID 114 (D): CA 51.100 51.100 52.120 -1.020
RESID 114 (D): CB 42.510 42.510 41.784 0.726
RESID 114 (D): H 7.430 7.430 7.590 -0.160
RESID 115 (P): HA 4.490 4.490 4.355 0.135
RESID 115 (P): CA 64.350 64.350 64.229 0.121
RESID 115 (P): CB 32.270 32.270 32.135 0.136
RESID 116 (R): N 117.910 117.910 116.375 1.535
RESID 116 (R): HA 4.270 4.270 4.360 -0.090
RESID 116 (R): CA 56.450 56.450 56.375 0.075
RESID 116 (R): CB 29.960 29.960 30.553 -0.593
RESID 116 (R): H 8.580 8.580 7.895 0.685
RESID 117 (S): N 116.130 116.130 116.941 -0.811
RESID 117 (S): HA 3.980 3.980 4.398 -0.418
RESID 117 (S): CA 59.790 59.790 59.254 0.536
RESID 117 (S): CB 63.760 63.760 61.222 2.538
RESID 117 (S): H 7.950 7.950 7.517 0.433
RESID 118 (G): N 110.080 110.080 113.011 -2.931
RESID 118 (G): CA 45.370 45.370 47.023 -1.653
RESID 118 (G): H 8.150 8.150 8.554 -0.404
RESID 119 (T): HA 4.020 4.020 4.286 -0.266
RESID 119 (T): CA 63.290 63.290 61.870 1.420
RESID 119 (T): CB 69.140 69.140 70.535 -1.395
RESID 120 (H): HA 4.570 4.570 4.722 -0.152
RESID 120 (H): CA 56.010 56.010 55.486 0.524
RESID 120 (H): CB 30.990 30.990 32.629 -1.639
RESID 121 (A): N 125.880 125.880 124.799 1.081
RESID 121 (A): HA 4.340 4.340 4.619 -0.279
RESID 121 (A): CA 51.510 51.510 51.837 -0.327
RESID 121 (A): CB 18.600 18.600 20.221 -1.621
RESID 121 (A): H 7.980 7.980 8.460 -0.480
RESID 122 (L): N 119.810 119.810 122.029 -2.219
RESID 122 (L): HA 4.280 4.280 4.363 -0.083
RESID 122 (L): CA 54.490 54.490 54.562 -0.072
RESID 122 (L): CB 43.700 43.700 41.017 2.683
RESID 122 (L): H 7.810 7.810 8.414 -0.604
RESID 123 (D): N 119.050 119.050 116.354 2.696
RESID 123 (D): HA 4.570 4.570 4.611 -0.041
RESID 123 (D): CA 55.320 55.320 53.756 1.564
RESID 123 (D): CB 42.670 42.670 43.239 -0.569
RESID 123 (D): H 8.270 8.270 7.498 0.772
RESID 124 (V): N 121.970 121.970 122.909 -0.939
RESID 124 (V): HA 4.260 4.260 4.353 -0.093
RESID 124 (V): CA 62.310 62.310 61.308 1.002
RESID 124 (V): CB 30.780 30.780 33.694 -2.914
RESID 124 (V): H 7.930 7.930 7.911 0.019
RESID 125 (E): N 129.490 129.490 125.778 3.712
RESID 125 (E): HA 4.080 4.080 4.161 -0.081
RESID 125 (E): CA 57.010 57.010 55.993 1.017
RESID 125 (E): CB 29.800 29.800 30.362 -0.562
RESID 125 (E): H 9.100 9.100 8.442 0.658
RESID 126 (D): N 122.300 122.300 118.388 3.912
RESID 126 (D): HA 4.110 4.110 4.939 -0.829
RESID 126 (D): CA 51.720 51.720 50.961 0.759
RESID 126 (D): CB 42.520 42.520 43.247 -0.727
RESID 126 (D): H 8.630 8.630 8.435 0.195
RESID 127 (P): HA 4.550 4.550 4.404 0.146
RESID 127 (P): CA 62.600 62.600 63.063 -0.463
RESID 127 (P): CB 30.980 30.980 32.453 -1.473
RESID 128 (Y): N 122.380 122.380 120.777 1.603
RESID 128 (Y): HA 3.800 3.800 4.312 -0.512
RESID 128 (Y): CA 63.120 63.120 59.962 3.158
RESID 128 (Y): CB 39.390 39.390 38.519 0.871
RESID 128 (Y): H 8.670 8.670 8.224 0.446
RESID 129 (Y): N 116.300 116.300 117.490 -1.190
RESID 129 (Y): HA 4.490 4.490 4.932 -0.442
RESID 129 (Y): CA 58.480 58.480 59.461 -0.981
RESID 129 (Y): CB 36.660 36.660 38.442 -1.782
RESID 129 (Y): H 8.680 8.680 7.955 0.725
RESID 130 (G): N 110.870 110.870 108.667 2.203
RESID 130 (G): CA 44.080 44.080 44.846 -0.766
RESID 130 (G): H 8.060 8.060 8.381 -0.321
RESID 131 (D): N 121.590 121.590 118.570 3.020
RESID 131 (D): HA 5.070 5.070 4.666 0.404
RESID 131 (D): CA 52.000 52.000 51.862 0.138
RESID 131 (D): CB 43.600 43.600 42.429 1.171
RESID 131 (D): H 9.290 9.290 7.610 1.680
RESID 132 (H): HA 4.110 4.110 4.016 0.094
RESID 132 (H): CA 61.570 61.570 59.489 2.081
RESID 132 (H): CB 30.480 30.480 30.210 0.270
RESID 133 (S): N 115.370 115.370 113.948 1.422
RESID 133 (S): HA 4.180 4.180 3.959 0.221
RESID 133 (S): CA 62.070 62.070 61.483 0.587
RESID 133 (S): CB 62.160 62.160 63.066 -0.906
RESID 133 (S): H 8.420 8.420 7.939 0.481
RESID 134 (D): N 123.360 123.360 121.828 1.532
RESID 134 (D): HA 4.530 4.530 4.448 0.082
RESID 134 (D): CA 58.040 58.040 56.714 1.326
RESID 134 (D): CB 40.810 40.810 40.209 0.601
RESID 134 (D): H 7.980 7.980 7.668 0.312
RESID 135 (F): N 118.940 118.940 119.433 -0.493
RESID 135 (F): HA 3.800 3.800 4.349 -0.549
RESID 135 (F): CA 62.820 62.820 59.812 3.008
RESID 135 (F): CB 39.350 39.350 38.250 1.100
RESID 135 (F): H 7.850 7.850 7.189 0.661
RESID 136 (E): N 121.410 121.410 117.945 3.465
RESID 136 (E): HA 4.180 4.180 4.101 0.079
RESID 136 (E): CA 59.500 59.500 58.941 0.559
RESID 136 (E): CB 28.990 28.990 29.080 -0.090
RESID 136 (E): H 8.150 8.150 7.853 0.297
RESID 137 (E): N 121.530 121.530 121.466 0.064
RESID 137 (E): HA 4.290 4.290 4.056 0.234
RESID 137 (E): CA 59.400 59.400 59.445 -0.045
RESID 137 (E): CB 28.890 28.890 29.136 -0.246
RESID 137 (E): H 7.870 7.870 7.991 -0.121
RESID 138 (V): N 119.930 119.930 119.675 0.255
RESID 138 (V): HA 3.480 3.480 3.714 -0.234
RESID 138 (V): CA 67.080 67.080 66.305 0.775
RESID 138 (V): CB 31.350 31.350 31.065 0.285
RESID 138 (V): H 7.770 7.770 7.660 0.110
RESID 139 (F): N 119.130 119.130 121.257 -2.127
RESID 139 (F): HA 3.560 3.560 3.948 -0.388
RESID 139 (F): CA 62.680 62.680 61.921 0.759
RESID 139 (F): CB 39.170 39.170 38.556 0.614
RESID 139 (F): H 8.050 8.050 8.036 0.014
RESID 140 (A): N 121.040 121.040 122.073 -1.033
RESID 140 (A): HA 3.990 3.990 4.271 -0.281
RESID 140 (A): CA 55.120 55.120 54.678 0.442
RESID 140 (A): CB 18.300 18.300 18.345 -0.045
RESID 140 (A): H 8.010 8.010 7.984 0.026
RESID 141 (V): N 118.550 118.550 118.727 -0.177
RESID 141 (V): HA 3.810 3.810 3.447 0.363
RESID 141 (V): CA 65.600 65.600 66.684 -1.084
RESID 141 (V): CB 31.450 31.450 31.664 -0.214
RESID 141 (V): H 8.300 8.300 7.728 0.572
RESID 142 (I): N 121.410 121.410 119.380 2.030
RESID 142 (I): HA 3.390 3.390 3.462 -0.072
RESID 142 (I): CA 66.050 66.050 65.348 0.702
RESID 142 (I): CB 37.310 37.310 37.772 -0.462
RESID 142 (I): H 8.150 8.150 8.222 -0.072
RESID 143 (E): N 119.630 119.630 118.723 0.907
RESID 143 (E): HA 3.540 3.540 3.778 -0.238
RESID 143 (E): CA 59.760 59.760 59.032 0.728
RESID 143 (E): CB 29.730 29.730 28.642 1.088
RESID 143 (E): H 8.640 8.640 8.211 0.429
RESID 144 (S): N 110.920 110.920 114.342 -3.422
RESID 144 (S): HA 4.230 4.230 4.300 -0.070
RESID 144 (S): CA 60.810 60.810 60.396 0.414
RESID 144 (S): CB 63.610 63.610 63.514 0.096
RESID 144 (S): H 7.640 7.640 7.798 -0.159
RESID 145 (A): N 123.110 123.110 124.516 -1.406
RESID 145 (A): HA 4.120 4.120 4.360 -0.240
RESID 145 (A): CA 53.400 53.400 54.160 -0.760
RESID 145 (A): CB 20.880 20.880 18.409 2.471
RESID 145 (A): H 7.500 7.500 7.658 -0.158
RESID 146 (L): N 114.220 114.220 119.703 -5.483
RESID 146 (L): HA 3.940 3.940 3.897 0.043
RESID 146 (L): CA 59.050 59.050 59.480 -0.430
RESID 146 (L): CB 39.460 39.460 39.449 0.011
RESID 146 (L): H 7.410 7.410 8.231 -0.821
RESID 147 (P): HA 4.450 4.450 4.366 0.084
RESID 147 (P): CA 67.840 67.840 64.425 3.415
RESID 147 (P): CB 31.220 31.220 31.054 0.166
RESID 148 (G): N 102.590 102.590 106.279 -3.689
RESID 148 (G): CA 47.260 47.260 45.486 1.774
RESID 148 (G): H 7.960 7.960 7.958 0.002
RESID 149 (L): N 128.060 128.060 123.442 4.618
RESID 149 (L): HA 3.630 3.630 3.206 0.424
RESID 149 (L): CA 57.350 57.350 57.178 0.172
RESID 149 (L): CB 41.200 41.200 41.310 -0.110
RESID 149 (L): H 7.620 7.620 8.500 -0.880
RESID 150 (H): N 120.730 120.730 118.847 1.883
RESID 150 (H): HA 4.170 4.170 4.081 0.089
RESID 150 (H): CA 62.380 62.380 61.201 1.179
RESID 150 (H): CB 30.510 30.510 29.623 0.886
RESID 150 (H): H 8.430 8.430 8.292 0.138
RESID 151 (D): N 118.170 118.170 119.638 -1.468
RESID 151 (D): HA 4.420 4.420 4.389 0.031
RESID 151 (D): CA 57.810 57.810 58.022 -0.212
RESID 151 (D): CB 40.030 40.030 40.563 -0.533
RESID 151 (D): H 7.820 7.820 8.209 -0.389
RESID 152 (W): N 122.780 122.780 122.275 0.505
RESID 152 (W): HA 4.110 4.110 4.560 -0.450
RESID 152 (W): CA 62.610 62.610 61.239 1.371
RESID 152 (W): CB 29.790 29.790 30.011 -0.221
RESID 152 (W): H 7.900 7.900 7.894 0.006
RESID 153 (V): N 119.460 119.460 116.829 2.631
RESID 153 (V): HA 3.350 3.350 3.790 -0.440
RESID 153 (V): CA 66.980 66.980 66.367 0.613
RESID 153 (V): CB 31.900 31.900 31.536 0.364
RESID 153 (V): H 8.560 8.560 8.595 -0.035
RESID 154 (D): N 120.500 120.500 121.636 -1.136
RESID 154 (D): HA 4.200 4.200 4.278 -0.078
RESID 154 (D): CA 57.570 57.570 58.993 -1.423
RESID 154 (D): CB 39.860 39.860 40.671 -0.811
RESID 154 (D): H 8.530 8.530 8.772 -0.242
RESID 155 (E): N 120.090 120.090 119.672 0.418
RESID 155 (E): HA 3.930 3.930 3.922 0.008
RESID 155 (E): CA 59.160 59.160 59.243 -0.083
RESID 155 (E): CB 29.290 29.290 29.380 -0.090
RESID 155 (E): H 7.870 7.870 8.428 -0.558
RESID 156 (R): N 119.230 119.230 119.134 0.096
RESID 156 (R): HA 3.810 3.810 3.987 -0.177
RESID 156 (R): CA 56.990 56.990 57.247 -0.257
RESID 156 (R): CB 29.110 29.110 29.303 -0.193
RESID 156 (R): H 7.660 7.660 8.014 -0.354
RESID 157 (L): N 118.790 118.790 116.574 2.216
RESID 157 (L): HA 4.100 4.100 4.144 -0.044
RESID 157 (L): CA 56.680 56.680 57.237 -0.557
RESID 157 (L): CB 41.690 41.690 40.967 0.723
RESID 157 (L): H 8.470 8.470 8.217 0.253
RESID 158 (A): N 120.760 120.760 120.891 -0.131
RESID 158 (A): HA 4.190 4.190 4.197 -0.007
RESID 158 (A): CA 53.280 53.280 54.185 -0.905
RESID 158 (A): CB 18.390 18.390 19.141 -0.751
RESID 158 (A): H 7.490 7.490 7.694 -0.204
RESID 159 (R): N 117.810 117.810 116.761 1.049
RESID 159 (R): HA 4.210 4.210 4.118 0.092
RESID 159 (R): CA 56.780 56.780 57.843 -1.063
RESID 159 (R): CB 30.530 30.530 29.791 0.739
RESID 159 (R): H 7.650 7.650 8.033 -0.383
RESID 160 (N): N 118.560 118.560 119.204 -0.644
RESID 160 (N): HA 4.740 4.740 4.693 0.047
RESID 160 (N): CA 53.250 53.250 53.345 -0.095
RESID 160 (N): CB 39.170 39.170 39.103 0.067
RESID 160 (N): H 8.100 8.100 7.669 0.431
RESID 161 (G): N 108.900 108.900 109.344 -0.444
RESID 161 (G): CA 44.730 44.730 43.755 0.975
RESID 161 (G): H 7.980 7.980 7.537 0.443
RESID 162 (P): HA 4.460 4.460 4.574 -0.114
RESID 162 (P): CA 63.450 63.450 63.389 0.061
RESID 162 (P): CB 32.200 32.200 32.052 0.148
N HA C CA CB H
RESID 2 (S): -1.632 -0.135 ----- 0.463 0.226 -0.036
RESID 3 (D): -4.336 0.058 ----- -0.258 0.113 -0.265
RESID 4 (P): ----- -0.112 ----- 0.237 -0.860 -----
RESID 5 (L): 3.302 0.022 ----- 0.354 1.457 -0.387
RESID 6 (H): 8.595 1.101 ----- -2.335 0.823 1.386
RESID 7 (V): 1.577 -0.336 ----- 0.006 3.533 -0.101
RESID 8 (T): -2.178 0.600 ----- -0.872 1.150 -0.969
RESID 9 (F): -3.418 0.166 ----- 0.226 3.190 -0.029
RESID 10 (V): -0.770 0.048 ----- -0.452 2.313 -0.539
RESID 11 (C): -2.996 -1.031 ----- 1.173 -1.153 -0.680
RESID 12 (T): ----- 0.995 ----- 1.236 2.063 -----
RESID 13 (G): ----- ----- ----- -0.068 ----- -----
RESID 14 (N): 3.235 -0.400 ----- 0.485 2.622 0.644
RESID 15 (I): -8.716 0.114 ----- 1.128 4.026 -0.885
RESID 16 (C): -1.355 0.232 ----- 1.982 -0.060 -0.085
RESID 18 (S): 7.902 -0.355 ----- -0.410 3.566 2.820
RESID 19 (P): ----- -0.215 ----- 0.258 -2.178 -----
RESID 20 (M): -6.507 -0.269 ----- 2.006 1.595 -1.213
RESID 21 (A): -1.911 -0.415 ----- 0.738 -1.285 -0.879
RESID 22 (E): -3.217 -0.343 ----- -0.146 0.042 0.194
RESID 23 (K): -1.982 -0.158 ----- -0.228 -1.562 0.616
RESID 24 (M): -4.444 0.190 ----- -0.917 3.248 0.198
RESID 25 (F): 3.054 -0.247 ----- -0.014 2.087 0.792
RESID 26 (A): -4.779 0.181 ----- 0.933 0.522 1.622
RESID 27 (Q): -0.825 0.128 ----- 0.769 0.629 -0.061
RESID 28 (Q): -2.264 0.076 ----- 0.419 -0.812 0.679
RESID 29 (L): -0.690 -0.137 ----- 0.123 0.392 0.113
RESID 30 (R): 2.990 -0.124 ----- 0.691 0.198 0.096
RESID 31 (H): 1.142 0.130 ----- -0.213 0.486 0.025
RESID 32 (R): -1.561 0.113 ----- -0.137 -0.443 -0.327
RESID 33 (G): -2.101 ----- ----- 1.091 ----- -0.463
RESID 34 (L): 2.689 -0.182 ----- 0.417 0.652 -0.467
RESID 35 (G): -0.584 ----- ----- -0.721 ----- 0.955
RESID 36 (D): -4.103 0.129 ----- -0.695 0.706 0.343
RESID 37 (A): 0.508 0.101 ----- -0.532 0.426 -0.361
RESID 38 (V): -1.501 0.223 ----- -0.223 0.403 -0.597
RESID 39 (R): 1.449 -0.018 ----- 1.274 1.155 1.215
RESID 40 (V): 2.095 0.817 ----- -1.089 -0.667 0.195
RESID 41 (T): -1.730 0.072 ----- 0.728 2.769 -0.261
RESID 42 (S): -3.537 0.803 ----- 0.131 -0.742 -0.529
RESID 43 (A): -0.460 -1.027 ----- -0.621 -1.079 -0.364
RESID 44 (G): -2.186 ----- ----- -1.681 ----- 0.428
RESID 45 (T): -2.650 -0.028 ----- 0.209 -0.803 0.719
RESID 46 (G): 2.284 ----- ----- -0.128 ----- 0.682
RESID 47 (N): -4.236 0.118 ----- -2.573 2.038 -0.087
RESID 48 (W): -3.971 -0.488 ----- 0.660 -0.523 -1.744
RESID 49 (H): -3.591 0.049 ----- -1.672 1.286 0.206
RESID 50 (V): -1.076 -0.467 ----- 1.181 -0.501 -0.636
RESID 51 (G): -0.078 ----- ----- -0.465 ----- -0.138
RESID 52 (S): 1.243 -0.155 ----- 1.807 -0.373 0.366
RESID 53 (C): 0.880 -0.083 ----- 1.771 -2.660 -0.321
RESID 54 (A): -5.425 0.025 ----- -0.319 -2.691 -0.094
RESID 55 (D): -1.565 -0.049 ----- 0.108 3.070 0.185
RESID 56 (E): 1.421 0.237 ----- 0.267 0.139 0.375
RESID 57 (R): 2.905 0.080 ----- -0.240 -1.417 0.816
RESID 58 (A): -0.882 -0.010 ----- 0.404 0.351 -0.874
RESID 59 (A): -3.132 -0.058 ----- -0.350 -0.246 0.138
RESID 60 (G): -2.549 ----- ----- 0.077 ----- 0.243
RESID 61 (V): -0.437 0.175 ----- 0.033 0.566 -0.639
RESID 62 (L): 1.474 -0.180 ----- 0.542 0.003 -0.312
RESID 63 (R): -0.016 -0.295 ----- 1.028 1.362 -0.104
RESID 64 (A): -0.619 -0.083 ----- 0.113 0.018 -0.231
RESID 65 (H): -2.057 -0.050 ----- -0.698 0.306 -0.453
RESID 66 (G): 1.159 ----- ----- 1.202 ----- 0.070
RESID 67 (Y): -1.695 -0.023 ----- 0.801 0.875 0.051
RESID 68 (P): ----- 0.041 ----- -0.340 0.339 -----
RESID 69 (T): -5.713 -0.163 ----- 0.330 1.218 -0.154
RESID 70 (D): 0.602 -0.125 ----- 0.996 -0.888 0.082
RESID 71 (H): -2.802 -0.077 ----- 0.918 2.416 -0.148
RESID 72 (R): 0.291 -0.651 ----- 0.466 0.585 -0.653
RESID 73 (A): -1.587 -0.086 ----- -0.200 -1.210 0.749
RESID 74 (A): 0.554 -0.066 ----- 0.648 1.337 -0.233
RESID 75 (Q): 3.915 0.300 ----- -0.305 -1.195 0.411
RESID 76 (V): 1.904 -0.089 ----- -0.137 1.739 0.637
RESID 77 (G): 6.008 ----- ----- -0.465 ----- 2.773
RESID 78 (T): -0.470 -0.274 ----- -1.170 -0.109 0.115
RESID 79 (E): 0.725 -0.046 ----- 0.293 0.099 0.250
RESID 80 (H): 1.497 -0.310 ----- 1.446 0.668 -0.509
RESID 81 (L): -5.249 -0.210 ----- 0.103 -0.648 -0.398
RESID 82 (A): 0.799 0.112 ----- -0.162 0.265 -0.417
RESID 83 (A): 0.370 -0.506 ----- 1.780 -2.096 -0.024
RESID 84 (D): -1.621 -0.266 ----- 1.005 1.019 -0.512
RESID 85 (L): -3.058 -0.640 ----- 1.178 0.317 -0.804
RESID 86 (L): 0.481 -0.269 ----- 1.685 -0.510 -0.405
RESID 87 (V): -4.790 -0.269 ----- -2.112 -0.754 -0.061
RESID 88 (A): -1.364 -0.487 ----- -0.628 -0.132 -0.565
RESID 89 (L): 9.573 -0.354 ----- 0.399 -3.931 -0.079
RESID 90 (D): 10.527 -0.098 ----- 0.007 0.726 3.941
RESID 91 (R): -4.731 0.127 ----- -0.762 0.553 0.601
RESID 92 (N): 2.312 -0.129 ----- -0.670 -0.479 0.092
RESID 93 (H): 0.970 0.009 ----- 0.329 1.680 -1.086
RESID 94 (A): -3.188 -0.214 ----- 0.035 -0.369 -0.933
RESID 95 (R): -1.930 -0.130 ----- 0.263 0.221 -0.091
RESID 96 (L): 0.924 0.090 ----- 0.206 -0.360 0.110
RESID 97 (L): -0.216 0.074 ----- -0.009 0.667 0.004
RESID 98 (R): -0.574 0.460 ----- -0.691 -0.866 -0.080
RESID 99 (Q): 2.620 -0.106 ----- 0.506 0.104 -0.001
RESID 100 (L): 1.810 0.062 ----- 0.221 0.065 -0.197
RESID 101 (G): 1.560 ----- ----- 0.763 ----- 0.101
RESID 102 (V): 1.169 -0.418 ----- 1.058 -1.734 -0.465
RESID 103 (E): 14.369 -0.284 ----- 1.914 -3.839 1.134
RESID 104 (A): 1.621 -0.419 ----- 0.564 -0.496 -0.194
RESID 105 (A): -5.095 -0.064 ----- -0.760 0.484 -0.112
RESID 106 (R): 0.339 -0.367 ----- -0.361 0.692 0.001
RESID 107 (V): -3.723 0.992 ----- -1.831 1.112 -0.991
RESID 108 (R): -4.221 -0.018 ----- -0.937 0.827 -0.789
RESID 109 (M): -2.114 0.040 ----- -0.403 -1.687 0.260
RESID 110 (L): 1.978 -0.379 ----- 0.459 -0.590 0.171
RESID 111 (R): -4.472 -0.133 ----- 1.207 -1.075 0.289
RESID 112 (S): -0.134 -0.030 ----- 1.151 0.653 -0.022
RESID 113 (F): 0.147 -0.115 ----- 0.930 0.301 -0.015
RESID 114 (D): -0.333 0.002 ----- -1.020 0.726 -0.160
RESID 115 (P): ----- 0.135 ----- 0.121 0.136 -----
RESID 116 (R): 1.535 -0.090 ----- 0.075 -0.593 0.685
RESID 117 (S): -0.811 -0.418 ----- 0.536 2.538 0.433
RESID 118 (G): -2.931 ----- ----- -1.653 ----- -0.404
RESID 119 (T): ----- -0.266 ----- 1.420 -1.395 -----
RESID 120 (H): ----- -0.152 ----- 0.524 -1.639 -----
RESID 121 (A): 1.081 -0.279 ----- -0.327 -1.621 -0.480
RESID 122 (L): -2.219 -0.083 ----- -0.072 2.683 -0.604
RESID 123 (D): 2.696 -0.041 ----- 1.564 -0.569 0.772
RESID 124 (V): -0.939 -0.093 ----- 1.002 -2.914 0.019
RESID 125 (E): 3.712 -0.081 ----- 1.017 -0.562 0.658
RESID 126 (D): 3.912 -0.829 ----- 0.759 -0.727 0.195
RESID 127 (P): ----- 0.146 ----- -0.463 -1.473 -----
RESID 128 (Y): 1.603 -0.512 ----- 3.158 0.871 0.446
RESID 129 (Y): -1.190 -0.442 ----- -0.981 -1.782 0.725
RESID 130 (G): 2.203 ----- ----- -0.766 ----- -0.321
RESID 131 (D): 3.020 0.404 ----- 0.138 1.171 1.680
RESID 132 (H): ----- 0.094 ----- 2.081 0.270 -----
RESID 133 (S): 1.422 0.221 ----- 0.587 -0.906 0.481
RESID 134 (D): 1.532 0.082 ----- 1.326 0.601 0.312
RESID 135 (F): -0.493 -0.549 ----- 3.008 1.100 0.661
RESID 136 (E): 3.465 0.079 ----- 0.559 -0.090 0.297
RESID 137 (E): 0.064 0.234 ----- -0.045 -0.246 -0.121
RESID 138 (V): 0.255 -0.234 ----- 0.775 0.285 0.110
RESID 139 (F): -2.127 -0.388 ----- 0.759 0.614 0.014
RESID 140 (A): -1.033 -0.281 ----- 0.442 -0.045 0.026
RESID 141 (V): -0.177 0.363 ----- -1.084 -0.214 0.572
RESID 142 (I): 2.030 -0.072 ----- 0.702 -0.462 -0.072
RESID 143 (E): 0.907 -0.238 ----- 0.728 1.088 0.429
RESID 144 (S): -3.422 -0.070 ----- 0.414 0.096 -0.159
RESID 145 (A): -1.406 -0.240 ----- -0.760 2.471 -0.158
RESID 146 (L): -5.483 0.043 ----- -0.430 0.011 -0.821
RESID 147 (P): ----- 0.084 ----- 3.415 0.166 -----
RESID 148 (G): -3.689 ----- ----- 1.774 ----- 0.002
RESID 149 (L): 4.618 0.424 ----- 0.172 -0.110 -0.880
RESID 150 (H): 1.883 0.089 ----- 1.179 0.886 0.138
RESID 151 (D): -1.468 0.031 ----- -0.212 -0.533 -0.389
RESID 152 (W): 0.505 -0.450 ----- 1.371 -0.221 0.006
RESID 153 (V): 2.631 -0.440 ----- 0.613 0.364 -0.035
RESID 154 (D): -1.136 -0.078 ----- -1.423 -0.811 -0.242
RESID 155 (E): 0.418 0.008 ----- -0.083 -0.090 -0.558
RESID 156 (R): 0.096 -0.177 ----- -0.257 -0.193 -0.354
RESID 157 (L): 2.216 -0.044 ----- -0.557 0.723 0.253
RESID 158 (A): -0.131 -0.007 ----- -0.905 -0.751 -0.204
RESID 159 (R): 1.049 0.092 ----- -1.063 0.739 -0.383
RESID 160 (N): -0.644 0.047 ----- -0.095 0.067 0.431
RESID 161 (G): -0.444 ----- ----- 0.975 ----- 0.443
RESID 162 (P): ----- -0.114 ----- 0.061 0.148 -----
DATA CS_STAT_INFO N RMS: 3.206 ppm Count: 149 Average Difference: 0.203 +/- 3.210 ppm
DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 175 Average Difference: 0.041 +/- 0.373 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 0.994 ppm Count: 161 Average Difference: -0.230 +/- 0.970 ppm
DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 147 Average Difference: -0.170 +/- 1.360 ppm
DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 149 Average Difference: -0.042 +/- 0.706 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 120.783 -0.933
RESID 1 (M): HA 4.500 4.500 4.500 -0.000
RESID 1 (M): CA 55.450 55.450 55.279 0.172
RESID 1 (M): CB 33.170 33.170 33.020 0.150
RESID 1 (M): H 8.140 8.140 8.285 -0.145
RESID 2 (S): N 117.000 117.000 114.006 2.994
RESID 2 (S): HA 4.430 4.430 4.735 -0.305
RESID 2 (S): CA 58.320 58.320 57.457 0.863
RESID 2 (S): CB 63.990 63.990 65.019 -1.029
RESID 2 (S): H 8.340 8.340 7.630 0.710
RESID 3 (D): N 123.200 123.200 121.869 1.331
RESID 3 (D): HA 4.860 4.860 4.940 -0.080
RESID 3 (D): CA 52.880 52.880 52.579 0.301
RESID 3 (D): CB 40.800 40.800 40.685 0.115
RESID 3 (D): H 8.260 8.260 8.358 -0.098
RESID 4 (P): HA 4.400 4.400 4.497 -0.097
RESID 4 (P): CA 62.820 62.820 62.425 0.395
RESID 4 (P): CB 31.910 31.910 32.677 -0.767
RESID 5 (L): N 123.160 123.160 119.790 3.370
RESID 5 (L): HA 4.390 4.390 4.368 0.022
RESID 5 (L): CA 55.280 55.280 54.962 0.318
RESID 5 (L): CB 44.350 44.350 42.961 1.389
RESID 5 (L): H 7.670 7.670 7.982 -0.312
RESID 6 (H): N 127.160 127.160 118.342 8.818
RESID 6 (H): HA 6.030 6.030 4.963 1.067
RESID 6 (H): CA 52.900 52.900 55.322 -2.422
RESID 6 (H): CB 32.130 32.130 31.197 0.933
RESID 6 (H): H 10.080 10.080 8.732 1.348
RESID 7 (V): N 128.620 128.620 127.739 0.881
RESID 7 (V): HA 4.500 4.500 4.840 -0.340
RESID 7 (V): CA 60.800 60.800 61.174 -0.374
RESID 7 (V): CB 34.800 34.800 32.352 2.448
RESID 7 (V): H 8.930 8.930 9.071 -0.141
RESID 8 (T): N 121.530 121.530 123.061 -1.531
RESID 8 (T): HA 5.270 5.270 4.613 0.657
RESID 8 (T): CA 58.520 58.520 59.269 -0.749
RESID 8 (T): CB 70.750 70.750 69.665 1.085
RESID 8 (T): H 7.970 7.970 8.946 -0.976
RESID 9 (F): N 125.360 125.360 128.697 -3.337
RESID 9 (F): HA 5.210 5.210 5.239 -0.029
RESID 9 (F): CA 56.310 56.310 55.511 0.799
RESID 9 (F): CB 42.830 42.830 39.608 3.222
RESID 9 (F): H 8.180 8.180 8.173 0.007
RESID 10 (V): N 121.120 121.120 122.002 -0.882
RESID 10 (V): HA 5.360 5.360 5.363 -0.003
RESID 10 (V): CA 60.420 60.420 61.057 -0.637
RESID 10 (V): CB 35.550 35.550 33.498 2.052
RESID 10 (V): H 8.710 8.710 9.158 -0.448
RESID 11 (C): N 123.270 123.270 123.074 0.196
RESID 11 (C): HA 3.260 3.260 4.465 -1.205
RESID 11 (C): CA 57.630 57.630 56.286 1.344
RESID 11 (C): CB 30.350 30.350 31.634 -1.284
RESID 11 (C): H 7.940 7.940 8.576 -0.636
RESID 12 (T): HA 5.010 5.010 4.179 0.831
RESID 12 (T): CA 64.870 64.870 62.908 1.962
RESID 12 (T): CB 69.180 69.180 66.887 2.293
RESID 13 (G): CA 44.960 44.960 45.041 -0.081
RESID 14 (N): N 119.960 119.960 117.902 2.058
RESID 14 (N): HA 3.930 3.930 4.323 -0.393
RESID 14 (N): CA 54.870 54.870 54.498 0.372
RESID 14 (N): CB 40.670 40.670 38.235 2.435
RESID 14 (N): H 9.280 9.280 8.115 1.165
RESID 15 (I): N 101.060 101.060 111.509 -10.449
RESID 15 (I): HA 4.680 4.680 4.668 0.012
RESID 15 (I): CA 62.790 62.790 60.149 2.641
RESID 15 (I): CB 42.140 42.140 37.764 4.376
RESID 15 (I): H 7.100 7.100 8.035 -0.935
RESID 16 (C): N 116.020 116.020 116.541 -0.521
RESID 16 (C): HA 4.940 4.940 5.241 -0.301
RESID 16 (C): CA 60.060 60.060 57.793 2.267
RESID 16 (C): CB 28.950 28.950 28.252 0.698
RESID 16 (C): H 7.700 7.700 7.975 -0.275
RESID 18 (S): N 122.340 122.340 115.660 6.680
RESID 18 (S): HA 3.810 3.810 4.249 -0.439
RESID 18 (S): CA 62.710 62.710 63.728 -1.018
RESID 18 (S): CB 64.860 64.860 61.269 3.591
RESID 18 (S): H 11.420 11.420 7.746 3.674
RESID 19 (P): HA 3.970 3.970 4.404 -0.434
RESID 19 (P): CA 65.030 65.030 64.878 0.152
RESID 19 (P): CB 28.690 28.690 31.063 -2.373
RESID 20 (M): N 112.430 112.430 118.503 -6.073
RESID 20 (M): HA 3.730 3.730 3.921 -0.191
RESID 20 (M): CA 60.160 60.160 59.770 0.390
RESID 20 (M): CB 33.040 33.040 32.207 0.833
RESID 20 (M): H 6.310 6.310 7.477 -1.167
RESID 21 (A): N 117.800 117.800 119.908 -2.108
RESID 21 (A): HA 3.400 3.400 3.797 -0.397
RESID 21 (A): CA 54.990 54.990 54.552 0.438
RESID 21 (A): CB 16.490 16.490 17.651 -1.161
RESID 21 (A): H 6.550 6.550 7.645 -1.095
RESID 22 (E): N 115.520 115.520 118.705 -3.185
RESID 22 (E): HA 3.680 3.680 4.139 -0.459
RESID 22 (E): CA 59.550 59.550 59.759 -0.209
RESID 22 (E): CB 29.790 29.790 29.803 -0.013
RESID 22 (E): H 7.800 7.800 7.794 0.006
RESID 23 (K): N 114.220 114.220 116.608 -2.388
RESID 23 (K): HA 4.000 4.000 4.136 -0.136
RESID 23 (K): CA 57.760 57.760 58.047 -0.287
RESID 23 (K): CB 30.800 30.800 32.310 -1.510
RESID 23 (K): H 8.040 8.040 7.508 0.532
RESID 24 (M): N 115.250 115.250 118.932 -3.682
RESID 24 (M): HA 3.950 3.950 3.587 0.363
RESID 24 (M): CA 57.980 57.980 58.901 -0.921
RESID 24 (M): CB 35.500 35.500 32.226 3.274
RESID 24 (M): H 7.610 7.610 7.566 0.044
RESID 25 (F): N 119.090 119.090 116.396 2.694
RESID 25 (F): HA 4.340 4.340 4.614 -0.274
RESID 25 (F): CA 60.030 60.030 60.074 -0.044
RESID 25 (F): CB 39.460 39.460 37.646 1.814
RESID 25 (F): H 8.560 8.560 7.929 0.631
RESID 26 (A): N 117.830 117.830 122.637 -4.807
RESID 26 (A): HA 3.930 3.930 3.578 0.352
RESID 26 (A): CA 56.060 56.060 54.987 1.073
RESID 26 (A): CB 18.410 18.410 17.860 0.550
RESID 26 (A): H 8.800 8.800 7.201 1.599
RESID 27 (Q): N 117.550 117.550 118.397 -0.847
RESID 27 (Q): HA 4.050 4.050 3.993 0.057
RESID 27 (Q): CA 59.610 59.610 58.931 0.679
RESID 27 (Q): CB 28.450 28.450 27.846 0.604
RESID 27 (Q): H 7.690 7.690 7.810 -0.120
RESID 28 (Q): N 117.530 117.530 119.704 -2.174
RESID 28 (Q): HA 4.140 4.140 4.086 0.054
RESID 28 (Q): CA 59.180 59.180 58.852 0.328
RESID 28 (Q): CB 28.110 28.110 28.943 -0.833
RESID 28 (Q): H 8.210 8.210 7.554 0.656
RESID 29 (L): N 119.330 119.330 119.529 -0.199
RESID 29 (L): HA 3.930 3.930 3.928 0.002
RESID 29 (L): CA 58.080 58.080 57.865 0.215
RESID 29 (L): CB 41.900 41.900 41.416 0.484
RESID 29 (L): H 8.540 8.540 8.304 0.236
RESID 30 (R): N 120.880 120.880 118.224 2.656
RESID 30 (R): HA 3.970 3.970 4.055 -0.085
RESID 30 (R): CA 59.790 59.790 59.166 0.624
RESID 30 (R): CB 29.520 29.520 29.339 0.181
RESID 30 (R): H 8.050 8.050 7.976 0.074
RESID 31 (H): N 119.770 119.770 118.117 1.653
RESID 31 (H): HA 4.550 4.550 4.449 0.101
RESID 31 (H): CA 58.080 58.080 58.407 -0.327
RESID 31 (H): CB 30.710 30.710 30.252 0.458
RESID 31 (H): H 8.440 8.440 8.522 -0.082
RESID 32 (R): N 115.430 115.430 117.717 -2.287
RESID 32 (R): HA 4.590 4.590 4.466 0.124
RESID 32 (R): CA 55.970 55.970 56.200 -0.230
RESID 32 (R): CB 31.220 31.220 31.610 -0.390
RESID 32 (R): H 7.500 7.500 7.791 -0.291
RESID 33 (G): N 106.730 106.730 108.675 -1.945
RESID 33 (G): CA 46.200 46.200 45.044 1.156
RESID 33 (G): H 7.750 7.750 8.171 -0.421
RESID 34 (L): N 119.980 119.980 117.475 2.505
RESID 34 (L): HA 4.680 4.680 4.829 -0.149
RESID 34 (L): CA 54.150 54.150 53.739 0.411
RESID 34 (L): CB 43.190 43.190 42.547 0.643
RESID 34 (L): H 7.980 7.980 8.511 -0.531
RESID 35 (G): N 108.660 108.660 109.276 -0.616
RESID 35 (G): CA 47.100 47.100 47.655 -0.555
RESID 35 (G): H 8.830 8.830 8.006 0.824
RESID 36 (D): N 115.360 115.360 120.405 -5.045
RESID 36 (D): HA 4.770 4.770 4.601 0.169
RESID 36 (D): CA 54.390 54.390 55.891 -1.501
RESID 36 (D): CB 41.170 41.170 40.936 0.234
RESID 36 (D): H 8.300 8.300 8.141 0.159
RESID 37 (A): N 121.460 121.460 122.205 -0.745
RESID 37 (A): HA 4.310 4.310 4.413 -0.103
RESID 37 (A): CA 52.950 52.950 53.589 -0.639
RESID 37 (A): CB 20.850 20.850 20.003 0.847
RESID 37 (A): H 7.380 7.380 7.703 -0.323
RESID 38 (V): N 115.660 115.660 116.465 -0.805
RESID 38 (V): HA 4.800 4.800 4.551 0.249
RESID 38 (V): CA 60.040 60.040 60.546 -0.506
RESID 38 (V): CB 35.190 35.190 34.798 0.392
RESID 38 (V): H 7.100 7.100 8.160 -1.060
RESID 39 (R): N 129.230 129.230 128.361 0.869
RESID 39 (R): HA 4.540 4.540 4.604 -0.064
RESID 39 (R): CA 54.710 54.710 53.174 1.536
RESID 39 (R): CB 32.320 32.320 31.372 0.948
RESID 39 (R): H 9.730 9.730 8.348 1.382
RESID 40 (V): N 126.240 126.240 121.096 5.144
RESID 40 (V): HA 5.690 5.690 5.095 0.595
RESID 40 (V): CA 60.560 60.560 59.679 0.881
RESID 40 (V): CB 33.940 33.940 35.134 -1.194
RESID 40 (V): H 8.610 8.610 8.341 0.269
RESID 41 (T): N 117.310 117.310 117.263 0.047
RESID 41 (T): HA 4.890 4.890 4.913 -0.023
RESID 41 (T): CA 60.300 60.300 60.461 -0.161
RESID 41 (T): CB 73.890 73.890 71.558 2.333
RESID 41 (T): H 8.870 8.870 8.836 0.034
RESID 42 (S): N 109.960 109.960 113.183 -3.223
RESID 42 (S): HA 5.720 5.720 5.151 0.569
RESID 42 (S): CA 58.090 58.090 57.748 0.342
RESID 42 (S): CB 65.870 65.870 66.346 -0.476
RESID 42 (S): H 8.060 8.060 8.711 -0.651
RESID 43 (A): N 119.200 119.200 120.033 -0.833
RESID 43 (A): HA 4.260 4.260 5.158 -0.898
RESID 43 (A): CA 51.180 51.180 51.806 -0.626
RESID 43 (A): CB 20.830 20.830 22.058 -1.228
RESID 43 (A): H 8.710 8.710 9.024 -0.314
RESID 44 (G): N 104.090 104.090 106.538 -2.448
RESID 44 (G): CA 42.540 42.540 44.175 -1.635
RESID 44 (G): H 8.670 8.670 8.125 0.545
RESID 45 (T): N 114.060 114.060 117.990 -3.930
RESID 45 (T): HA 4.080 4.080 4.073 0.007
RESID 45 (T): CA 64.680 64.680 64.867 -0.187
RESID 45 (T): CB 67.880 67.880 68.860 -0.980
RESID 45 (T): H 9.120 9.120 8.050 1.070
RESID 46 (G): N 110.380 110.380 108.080 2.300
RESID 46 (G): CA 43.830 43.830 43.906 -0.076
RESID 46 (G): H 8.930 8.930 8.351 0.579
RESID 47 (N): N 113.440 113.440 117.583 -4.143
RESID 47 (N): HA 4.490 4.490 4.344 0.146
RESID 47 (N): CA 51.760 51.760 54.272 -2.512
RESID 47 (N): CB 38.850 38.850 36.753 2.097
RESID 47 (N): H 7.600 7.600 7.749 -0.149
RESID 48 (W): N 117.300 117.300 121.555 -4.255
RESID 48 (W): HA 3.900 3.900 4.381 -0.481
RESID 48 (W): CA 60.860 60.860 60.322 0.538
RESID 48 (W): CB 28.520 28.520 29.021 -0.501
RESID 48 (W): H 6.920 6.920 8.543 -1.623
RESID 49 (H): N 111.590 111.590 114.957 -3.367
RESID 49 (H): HA 4.880 4.880 4.788 0.092
RESID 49 (H): CA 53.860 53.860 55.587 -1.727
RESID 49 (H): CB 31.040 31.040 29.743 1.297
RESID 49 (H): H 8.620 8.620 8.442 0.178
RESID 50 (V): N 119.010 119.010 120.586 -1.576
RESID 50 (V): HA 3.200 3.200 3.654 -0.454
RESID 50 (V): CA 65.680 65.680 64.643 1.037
RESID 50 (V): CB 31.390 31.390 31.396 -0.006
RESID 50 (V): H 6.880 6.880 7.407 -0.526
RESID 51 (G): N 115.450 115.450 116.793 -1.343
RESID 51 (G): CA 44.940 44.940 45.357 -0.417
RESID 51 (G): H 9.120 9.120 9.023 0.097
RESID 52 (S): N 116.620 116.620 114.922 1.698
RESID 52 (S): HA 4.610 4.610 4.651 -0.041
RESID 52 (S): CA 59.310 59.310 57.845 1.465
RESID 52 (S): CB 64.630 64.630 64.778 -0.148
RESID 52 (S): H 8.430 8.430 8.163 0.267
RESID 53 (C): N 118.690 118.690 118.600 0.090
RESID 53 (C): HA 5.100 5.100 5.312 -0.212
RESID 53 (C): CA 57.670 57.670 56.040 1.630
RESID 53 (C): CB 28.350 28.350 31.206 -2.856
RESID 53 (C): H 8.170 8.170 8.403 -0.233
RESID 54 (A): N 118.580 118.580 124.005 -5.425
RESID 54 (A): HA 4.120 4.120 4.315 -0.195
RESID 54 (A): CA 52.640 52.640 52.533 0.107
RESID 54 (A): CB 16.630 16.630 19.634 -3.005
RESID 54 (A): H 8.420 8.420 8.528 -0.108
RESID 55 (D): N 121.500 121.500 121.028 0.472
RESID 55 (D): HA 4.340 4.340 4.423 -0.083
RESID 55 (D): CA 55.050 55.050 53.894 1.156
RESID 55 (D): CB 46.060 46.060 41.357 4.703
RESID 55 (D): H 8.470 8.470 8.196 0.274
RESID 56 (E): N 127.840 127.840 123.402 4.438
RESID 56 (E): HA 4.040 4.040 3.809 0.231
RESID 56 (E): CA 59.640 59.640 59.651 -0.011
RESID 56 (E): CB 29.500 29.500 29.111 0.389
RESID 56 (E): H 9.230 9.230 8.845 0.385
RESID 57 (R): N 120.820 120.820 118.539 2.281
RESID 57 (R): HA 3.810 3.810 3.819 -0.009
RESID 57 (R): CA 58.150 58.150 57.885 0.265
RESID 57 (R): CB 27.270 27.270 28.649 -1.379
RESID 57 (R): H 9.220 9.220 7.916 1.304
RESID 58 (A): N 121.590 121.590 122.806 -1.216
RESID 58 (A): HA 4.160 4.160 4.151 0.009
RESID 58 (A): CA 54.780 54.780 54.591 0.189
RESID 58 (A): CB 18.490 18.490 18.420 0.070
RESID 58 (A): H 6.680 6.680 8.376 -1.696
RESID 59 (A): N 118.970 118.970 121.765 -2.795
RESID 59 (A): HA 3.860 3.860 3.961 -0.101
RESID 59 (A): CA 55.020 55.020 55.203 -0.183
RESID 59 (A): CB 18.070 18.070 18.409 -0.339
RESID 59 (A): H 8.540 8.540 8.596 -0.056
RESID 60 (G): N 104.160 104.160 106.728 -2.568
RESID 60 (G): CA 47.270 47.270 47.166 0.104
RESID 60 (G): H 8.210 8.210 8.462 -0.252
RESID 61 (V): N 122.820 122.820 119.957 2.863
RESID 61 (V): HA 3.850 3.850 3.730 0.120
RESID 61 (V): CA 66.250 66.250 65.369 0.881
RESID 61 (V): CB 31.890 31.890 31.630 0.260
RESID 61 (V): H 7.310 7.310 7.895 -0.585
RESID 62 (L): N 120.310 120.310 121.682 -1.372
RESID 62 (L): HA 3.980 3.980 4.382 -0.402
RESID 62 (L): CA 58.950 58.950 58.639 0.311
RESID 62 (L): CB 41.500 41.500 41.245 0.255
RESID 62 (L): H 8.090 8.090 8.566 -0.476
RESID 63 (R): N 119.440 119.440 119.822 -0.382
RESID 63 (R): HA 4.180 4.180 4.353 -0.173
RESID 63 (R): CA 59.450 59.450 58.951 0.499
RESID 63 (R): CB 30.380 30.380 29.649 0.731
RESID 63 (R): H 8.740 8.740 8.420 0.320
RESID 64 (A): N 122.560 122.560 121.736 0.824
RESID 64 (A): HA 4.030 4.030 4.115 -0.085
RESID 64 (A): CA 54.540 54.540 54.075 0.465
RESID 64 (A): CB 18.080 18.080 18.302 -0.222
RESID 64 (A): H 7.910 7.910 7.799 0.111
RESID 65 (H): N 112.690 112.690 115.015 -2.325
RESID 65 (H): HA 4.640 4.640 4.661 -0.021
RESID 65 (H): CA 55.500 55.500 56.154 -0.654
RESID 65 (H): CB 30.320 30.320 30.231 0.089
RESID 65 (H): H 7.410 7.410 7.769 -0.359
RESID 66 (G): N 107.440 107.440 105.978 1.462
RESID 66 (G): CA 46.360 46.360 45.169 1.191
RESID 66 (G): H 7.850 7.850 7.763 0.087
RESID 67 (Y): N 119.940 119.940 121.610 -1.670
RESID 67 (Y): HA 4.800 4.800 4.830 -0.030
RESID 67 (Y): CA 57.100 57.100 56.239 0.861
RESID 67 (Y): CB 39.860 39.860 38.886 0.974
RESID 67 (Y): H 8.380 8.380 8.344 0.036
RESID 68 (P): HA 4.560 4.560 4.547 0.013
RESID 68 (P): CA 62.600 62.600 62.835 -0.235
RESID 68 (P): CB 32.810 32.810 32.553 0.257
RESID 69 (T): N 100.660 100.660 106.280 -5.620
RESID 69 (T): HA 4.300 4.300 4.423 -0.123
RESID 69 (T): CA 61.250 61.250 61.376 -0.126
RESID 69 (T): CB 70.740 70.740 69.556 1.184
RESID 69 (T): H 7.860 7.860 7.973 -0.113
RESID 70 (D): N 122.880 122.880 122.611 0.269
RESID 70 (D): HA 4.410 4.410 4.539 -0.129
RESID 70 (D): CA 55.870 55.870 55.134 0.736
RESID 70 (D): CB 40.970 40.970 41.344 -0.374
RESID 70 (D): H 7.940 7.940 8.088 -0.148
RESID 71 (H): N 121.720 121.720 123.876 -2.156
RESID 71 (H): HA 4.700 4.700 4.804 -0.104
RESID 71 (H): CA 57.390 57.390 56.331 1.059
RESID 71 (H): CB 35.340 35.340 33.209 2.131
RESID 71 (H): H 8.000 8.000 8.303 -0.303
RESID 72 (R): N 125.760 125.760 126.680 -0.920
RESID 72 (R): HA 4.290 4.290 5.007 -0.717
RESID 72 (R): CA 54.430 54.430 54.241 0.189
RESID 72 (R): CB 32.310 32.310 32.242 0.069
RESID 72 (R): H 7.230 7.230 8.164 -0.934
RESID 73 (A): N 127.970 127.970 129.368 -1.398
RESID 73 (A): HA 4.630 4.630 4.634 -0.004
RESID 73 (A): CA 52.180 52.180 52.383 -0.203
RESID 73 (A): CB 18.900 18.900 20.046 -1.146
RESID 73 (A): H 9.090 9.090 8.394 0.696
RESID 74 (A): N 126.090 126.090 126.136 -0.046
RESID 74 (A): HA 4.790 4.790 4.817 -0.027
RESID 74 (A): CA 50.970 50.970 50.517 0.453
RESID 74 (A): CB 23.620 23.620 22.153 1.467
RESID 74 (A): H 9.410 9.410 9.710 -0.300
RESID 75 (Q): N 123.260 123.260 119.724 3.536
RESID 75 (Q): HA 4.950 4.950 4.643 0.307
RESID 75 (Q): CA 53.550 53.550 53.820 -0.270
RESID 75 (Q): CB 30.050 30.050 31.283 -1.233
RESID 75 (Q): H 8.800 8.800 8.354 0.446
RESID 76 (V): N 125.510 125.510 123.488 2.022
RESID 76 (V): HA 3.300 3.300 3.490 -0.190
RESID 76 (V): CA 63.580 63.580 63.161 0.419
RESID 76 (V): CB 32.490 32.490 29.459 3.031
RESID 76 (V): H 8.550 8.550 7.973 0.577
RESID 77 (G): N 121.850 121.850 116.948 4.902
RESID 77 (G): CA 43.840 43.840 43.918 -0.078
RESID 77 (G): H 10.930 10.930 8.155 2.775
RESID 78 (T): N 115.210 115.210 116.024 -0.814
RESID 78 (T): HA 3.700 3.700 3.963 -0.263
RESID 78 (T): CA 66.440 66.440 67.190 -0.750
RESID 78 (T): CB 68.770 68.770 68.771 -0.001
RESID 78 (T): H 8.540 8.540 8.494 0.046
RESID 79 (E): N 119.360 119.360 118.567 0.793
RESID 79 (E): HA 3.960 3.960 4.038 -0.078
RESID 79 (E): CA 59.030 59.030 58.750 0.280
RESID 79 (E): CB 29.060 29.060 28.858 0.202
RESID 79 (E): H 9.110 9.110 8.865 0.245
RESID 80 (H): N 118.380 118.380 117.096 1.284
RESID 80 (H): HA 3.940 3.940 4.250 -0.310
RESID 80 (H): CA 60.420 60.420 58.999 1.421
RESID 80 (H): CB 30.930 30.930 30.254 0.676
RESID 80 (H): H 7.040 7.040 7.605 -0.565
RESID 81 (L): N 114.010 114.010 119.830 -5.820
RESID 81 (L): HA 3.900 3.900 4.083 -0.183
RESID 81 (L): CA 56.680 56.680 56.874 -0.194
RESID 81 (L): CB 40.730 40.730 41.576 -0.846
RESID 81 (L): H 7.850 7.850 8.320 -0.470
RESID 82 (A): N 119.050 119.050 118.315 0.735
RESID 82 (A): HA 4.390 4.390 4.351 0.039
RESID 82 (A): CA 51.200 51.200 51.746 -0.546
RESID 82 (A): CB 19.180 19.180 18.648 0.532
RESID 82 (A): H 6.950 6.950 7.362 -0.412
RESID 83 (A): N 122.500 122.500 122.409 0.091
RESID 83 (A): HA 3.760 3.760 4.267 -0.507
RESID 83 (A): CA 53.350 53.350 51.438 1.912
RESID 83 (A): CB 17.320 17.320 19.426 -2.106
RESID 83 (A): H 7.280 7.280 7.287 -0.007
RESID 84 (D): N 118.740 118.740 120.207 -1.467
RESID 84 (D): HA 4.410 4.410 4.734 -0.324
RESID 84 (D): CA 57.640 57.640 56.346 1.294
RESID 84 (D): CB 42.900 42.900 42.042 0.858
RESID 84 (D): H 8.440 8.440 8.457 -0.017
RESID 85 (L): N 115.180 115.180 118.647 -3.467
RESID 85 (L): HA 4.180 4.180 4.899 -0.719
RESID 85 (L): CA 55.040 55.040 53.987 1.053
RESID 85 (L): CB 45.170 45.170 44.910 0.260
RESID 85 (L): H 7.280 7.280 8.230 -0.951
RESID 86 (L): N 128.140 128.140 127.533 0.607
RESID 86 (L): HA 4.690 4.690 4.907 -0.217
RESID 86 (L): CA 55.380 55.380 53.849 1.531
RESID 86 (L): CB 42.170 42.170 42.611 -0.441
RESID 86 (L): H 8.780 8.780 9.072 -0.292
RESID 87 (V): N 122.630 122.630 127.127 -4.497
RESID 87 (V): HA 4.630 4.630 4.980 -0.350
RESID 87 (V): CA 59.910 59.910 61.765 -1.855
RESID 87 (V): CB 30.840 30.840 31.978 -1.138
RESID 87 (V): H 9.010 9.010 9.056 -0.046
RESID 88 (A): N 129.820 129.820 131.004 -1.184
RESID 88 (A): HA 4.520 4.520 4.886 -0.366
RESID 88 (A): CA 50.780 50.780 51.184 -0.404
RESID 88 (A): CB 20.780 20.780 21.209 -0.429
RESID 88 (A): H 8.590 8.590 9.045 -0.455
RESID 89 (L): N 129.280 129.280 120.082 9.198
RESID 89 (L): HA 4.310 4.310 4.630 -0.320
RESID 89 (L): CA 55.450 55.450 55.470 -0.020
RESID 89 (L): CB 38.020 38.020 42.120 -4.100
RESID 89 (L): H 8.570 8.570 8.611 -0.041
RESID 90 (D): N 126.910 126.910 116.234 10.676
RESID 90 (D): HA 4.800 4.800 4.744 0.056
RESID 90 (D): CA 52.950 52.950 52.805 0.145
RESID 90 (D): CB 43.810 43.810 43.169 0.641
RESID 90 (D): H 11.450 11.450 7.510 3.940
RESID 91 (R): N 116.950 116.950 120.961 -4.011
RESID 91 (R): HA 4.020 4.020 3.827 0.193
RESID 91 (R): CA 58.830 58.830 59.389 -0.559
RESID 91 (R): CB 30.280 30.280 29.640 0.640
RESID 91 (R): H 8.650 8.650 8.536 0.114
RESID 92 (N): N 120.740 120.740 117.855 2.885
RESID 92 (N): HA 4.380 4.380 4.555 -0.175
RESID 92 (N): CA 56.130 56.130 55.537 0.593
RESID 92 (N): CB 37.620 37.620 38.009 -0.389
RESID 92 (N): H 8.610 8.610 7.828 0.782
RESID 93 (H): N 121.170 121.170 120.289 0.881
RESID 93 (H): HA 4.190 4.190 4.191 -0.001
RESID 93 (H): CA 59.510 59.510 59.181 0.329
RESID 93 (H): CB 31.380 31.380 29.695 1.685
RESID 93 (H): H 7.430 7.430 8.549 -1.119
RESID 94 (A): N 118.270 118.270 120.953 -2.683
RESID 94 (A): HA 3.740 3.740 3.952 -0.212
RESID 94 (A): CA 55.500 55.500 55.429 0.070
RESID 94 (A): CB 17.970 17.970 18.320 -0.350
RESID 94 (A): H 7.190 7.190 8.089 -0.899
RESID 95 (R): N 117.190 117.190 119.305 -2.115
RESID 95 (R): HA 3.910 3.910 4.024 -0.114
RESID 95 (R): CA 59.500 59.500 59.346 0.153
RESID 95 (R): CB 30.230 30.230 30.029 0.201
RESID 95 (R): H 7.600 7.600 7.597 0.003
RESID 96 (L): N 120.700 120.700 119.503 1.197
RESID 96 (L): HA 4.080 4.080 3.957 0.123
RESID 96 (L): CA 57.900 57.900 57.724 0.176
RESID 96 (L): CB 41.340 41.340 41.695 -0.355
RESID 96 (L): H 7.990 7.990 7.989 0.001
RESID 97 (L): N 118.390 118.390 118.123 0.267
RESID 97 (L): HA 3.910 3.910 3.838 0.072
RESID 97 (L): CA 58.100 58.100 57.940 0.160
RESID 97 (L): CB 41.890 41.890 41.209 0.681
RESID 97 (L): H 8.210 8.210 8.085 0.125
RESID 98 (R): N 117.470 117.470 117.847 -0.377
RESID 98 (R): HA 4.480 4.480 3.925 0.555
RESID 98 (R): CA 58.360 58.360 59.051 -0.691
RESID 98 (R): CB 28.740 28.740 29.718 -0.978
RESID 98 (R): H 7.740 7.740 7.791 -0.051
RESID 99 (Q): N 121.400 121.400 117.826 3.574
RESID 99 (Q): HA 4.070 4.070 4.203 -0.133
RESID 99 (Q): CA 58.680 58.680 58.007 0.673
RESID 99 (Q): CB 28.320 28.320 28.401 -0.082
RESID 99 (Q): H 8.030 8.030 7.963 0.067
RESID 100 (L): N 118.940 118.940 117.794 1.146
RESID 100 (L): HA 4.260 4.260 4.207 0.053
RESID 100 (L): CA 55.460 55.460 55.244 0.216
RESID 100 (L): CB 42.240 42.240 42.079 0.161
RESID 100 (L): H 7.780 7.780 7.741 0.039
RESID 101 (G): N 105.740 105.740 104.896 0.844
RESID 101 (G): CA 45.030 45.030 44.339 0.691
RESID 101 (G): H 7.700 7.700 7.617 0.083
RESID 102 (V): N 122.330 122.330 120.195 2.135
RESID 102 (V): HA 3.630 3.630 4.068 -0.438
RESID 102 (V): CA 63.600 63.600 62.440 1.160
RESID 102 (V): CB 31.490 31.490 33.049 -1.559
RESID 102 (V): H 7.520 7.520 7.554 -0.034
RESID 103 (E): N 128.990 128.990 114.350 14.640
RESID 103 (E): HA 4.170 4.170 4.429 -0.259
RESID 103 (E): CA 56.920 56.920 55.309 1.611
RESID 103 (E): CB 28.950 28.950 32.681 -3.731
RESID 103 (E): H 9.210 9.210 7.931 1.279
RESID 104 (A): N 124.410 124.410 122.569 1.841
RESID 104 (A): HA 3.760 3.760 4.225 -0.465
RESID 104 (A): CA 55.640 55.640 55.015 0.625
RESID 104 (A): CB 18.140 18.140 18.683 -0.543
RESID 104 (A): H 8.500 8.500 8.697 -0.197
RESID 105 (A): N 115.110 115.110 120.358 -5.248
RESID 105 (A): HA 4.130 4.130 4.189 -0.059
RESID 105 (A): CA 54.040 54.040 54.772 -0.732
RESID 105 (A): CB 19.060 19.060 18.552 0.508
RESID 105 (A): H 8.270 8.270 8.414 -0.144
RESID 106 (R): N 115.080 115.080 114.941 0.139
RESID 106 (R): HA 4.460 4.460 4.743 -0.283
RESID 106 (R): CA 56.510 56.510 56.947 -0.438
RESID 106 (R): CB 32.370 32.370 31.849 0.521
RESID 106 (R): H 7.740 7.740 7.613 0.127
RESID 107 (V): N 118.170 118.170 121.277 -3.107
RESID 107 (V): HA 5.070 5.070 4.219 0.851
RESID 107 (V): CA 60.640 60.640 62.063 -1.423
RESID 107 (V): CB 33.600 33.600 32.596 1.004
RESID 107 (V): H 7.290 7.290 8.306 -1.016
RESID 108 (R): N 124.250 124.250 127.530 -3.280
RESID 108 (R): HA 4.620 4.620 4.616 0.004
RESID 108 (R): CA 51.890 51.890 53.014 -1.125
RESID 108 (R): CB 34.980 34.980 34.016 0.964
RESID 108 (R): H 8.420 8.420 9.154 -0.734
RESID 109 (M): N 119.570 119.570 121.708 -2.138
RESID 109 (M): HA 4.960 4.960 4.917 0.043
RESID 109 (M): CA 53.820 53.820 54.473 -0.653
RESID 109 (M): CB 30.680 30.680 32.309 -1.629
RESID 109 (M): H 8.890 8.890 8.567 0.323
RESID 110 (L): N 128.660 128.660 126.638 2.022
RESID 110 (L): HA 3.960 3.960 4.271 -0.311
RESID 110 (L): CA 59.600 59.600 58.943 0.657
RESID 110 (L): CB 41.080 41.080 41.843 -0.763
RESID 110 (L): H 9.200 9.200 9.064 0.136
RESID 111 (R): N 111.910 111.910 116.249 -4.339
RESID 111 (R): HA 3.950 3.950 4.071 -0.121
RESID 111 (R): CA 59.920 59.920 58.655 1.265
RESID 111 (R): CB 28.500 28.500 29.610 -1.110
RESID 111 (R): H 8.930 8.930 8.639 0.291
RESID 112 (S): N 114.800 114.800 115.362 -0.562
RESID 112 (S): HA 4.290 4.290 4.263 0.027
RESID 112 (S): CA 60.880 60.880 60.059 0.821
RESID 112 (S): CB 63.190 63.190 62.551 0.639
RESID 112 (S): H 7.680 7.680 7.744 -0.064
RESID 113 (F): N 119.260 119.260 118.007 1.253
RESID 113 (F): HA 4.350 4.350 4.487 -0.137
RESID 113 (F): CA 59.930 59.930 59.203 0.727
RESID 113 (F): CB 39.720 39.720 39.727 -0.007
RESID 113 (F): H 7.600 7.600 7.569 0.031
RESID 114 (D): N 121.170 121.170 121.232 -0.062
RESID 114 (D): HA 5.020 5.020 4.930 0.090
RESID 114 (D): CA 51.100 51.100 52.121 -1.021
RESID 114 (D): CB 42.510 42.510 41.596 0.914
RESID 114 (D): H 7.430 7.430 7.537 -0.107
RESID 115 (P): HA 4.490 4.490 4.450 0.040
RESID 115 (P): CA 64.350 64.350 63.965 0.385
RESID 115 (P): CB 32.270 32.270 32.281 -0.011
RESID 116 (R): N 117.910 117.910 117.067 0.843
RESID 116 (R): HA 4.270 4.270 4.426 -0.156
RESID 116 (R): CA 56.450 56.450 55.538 0.911
RESID 116 (R): CB 29.960 29.960 29.490 0.470
RESID 116 (R): H 8.580 8.580 8.522 0.058
RESID 117 (S): N 116.130 116.130 114.346 1.784
RESID 117 (S): HA 3.980 3.980 4.195 -0.215
RESID 117 (S): CA 59.790 59.790 60.711 -0.921
RESID 117 (S): CB 63.760 63.760 63.326 0.434
RESID 117 (S): H 7.950 7.950 7.590 0.360
RESID 118 (G): N 110.080 110.080 109.025 1.055
RESID 118 (G): CA 45.370 45.370 44.861 0.509
RESID 118 (G): H 8.150 8.150 8.671 -0.522
RESID 119 (T): HA 4.020 4.020 4.624 -0.604
RESID 119 (T): CA 63.290 63.290 60.435 2.855
RESID 119 (T): CB 69.140 69.140 70.511 -1.371
RESID 120 (H): HA 4.570 4.570 4.381 0.189
RESID 120 (H): CA 56.010 56.010 54.921 1.089
RESID 120 (H): CB 30.990 30.990 29.929 1.061
RESID 121 (A): N 125.880 125.880 126.320 -0.440
RESID 121 (A): HA 4.340 4.340 4.449 -0.109
RESID 121 (A): CA 51.510 51.510 51.270 0.240
RESID 121 (A): CB 18.600 18.600 19.854 -1.254
RESID 121 (A): H 7.980 7.980 8.542 -0.562
RESID 122 (L): N 119.810 119.810 121.905 -2.095
RESID 122 (L): HA 4.280 4.280 4.394 -0.114
RESID 122 (L): CA 54.490 54.490 54.119 0.371
RESID 122 (L): CB 43.700 43.700 41.757 1.944
RESID 122 (L): H 7.810 7.810 8.368 -0.558
RESID 123 (D): N 119.050 119.050 115.329 3.721
RESID 123 (D): HA 4.570 4.570 4.584 -0.014
RESID 123 (D): CA 55.320 55.320 53.905 1.415
RESID 123 (D): CB 42.670 42.670 43.132 -0.462
RESID 123 (D): H 8.270 8.270 7.238 1.032
RESID 124 (V): N 121.970 121.970 122.456 -0.486
RESID 124 (V): HA 4.260 4.260 4.030 0.230
RESID 124 (V): CA 62.310 62.310 63.739 -1.429
RESID 124 (V): CB 30.780 30.780 32.953 -2.173
RESID 124 (V): H 7.930 7.930 7.910 0.020
RESID 125 (E): N 129.490 129.490 116.550 12.940
RESID 125 (E): HA 4.080 4.080 4.420 -0.340
RESID 125 (E): CA 57.010 57.010 55.434 1.576
RESID 125 (E): CB 29.800 29.800 32.380 -2.580
RESID 125 (E): H 9.100 9.100 8.141 0.959
RESID 126 (D): N 122.300 122.300 120.593 1.707
RESID 126 (D): HA 4.110 4.110 4.814 -0.704
RESID 126 (D): CA 51.720 51.720 52.555 -0.835
RESID 126 (D): CB 42.520 42.520 41.756 0.764
RESID 126 (D): H 8.630 8.630 8.364 0.266
RESID 127 (P): HA 4.550 4.550 4.331 0.219
RESID 127 (P): CA 62.600 62.600 63.051 -0.451
RESID 127 (P): CB 30.980 30.980 32.490 -1.510
RESID 128 (Y): N 122.380 122.380 118.789 3.591
RESID 128 (Y): HA 3.800 3.800 4.356 -0.556
RESID 128 (Y): CA 63.120 63.120 59.155 3.965
RESID 128 (Y): CB 39.390 39.390 40.611 -1.221
RESID 128 (Y): H 8.670 8.670 8.740 -0.070
RESID 129 (Y): N 116.300 116.300 112.921 3.379
RESID 129 (Y): HA 4.490 4.490 4.743 -0.253
RESID 129 (Y): CA 58.480 58.480 57.094 1.386
RESID 129 (Y): CB 36.660 36.660 39.545 -2.885
RESID 129 (Y): H 8.680 8.680 7.583 1.097
RESID 130 (G): N 110.870 110.870 110.425 0.445
RESID 130 (G): CA 44.080 44.080 45.048 -0.968
RESID 130 (G): H 8.060 8.060 7.987 0.073
RESID 131 (D): N 121.590 121.590 119.674 1.916
RESID 131 (D): HA 5.070 5.070 4.493 0.577
RESID 131 (D): CA 52.000 52.000 51.922 0.078
RESID 131 (D): CB 43.600 43.600 42.288 1.312
RESID 131 (D): H 9.290 9.290 7.988 1.302
RESID 132 (H): HA 4.110 4.110 4.048 0.062
RESID 132 (H): CA 61.570 61.570 60.101 1.469
RESID 132 (H): CB 30.480 30.480 30.232 0.248
RESID 133 (S): N 115.370 115.370 113.611 1.759
RESID 133 (S): HA 4.180 4.180 3.874 0.306
RESID 133 (S): CA 62.070 62.070 61.692 0.378
RESID 133 (S): CB 62.160 62.160 62.325 -0.165
RESID 133 (S): H 8.420 8.420 8.421 -0.001
RESID 134 (D): N 123.360 123.360 123.311 0.049
RESID 134 (D): HA 4.530 4.530 4.386 0.144
RESID 134 (D): CA 58.040 58.040 56.997 1.043
RESID 134 (D): CB 40.810 40.810 40.502 0.308
RESID 134 (D): H 7.980 7.980 8.077 -0.097
RESID 135 (F): N 118.940 118.940 118.564 0.376
RESID 135 (F): HA 3.800 3.800 4.244 -0.444
RESID 135 (F): CA 62.820 62.820 59.260 3.560
RESID 135 (F): CB 39.350 39.350 38.011 1.339
RESID 135 (F): H 7.850 7.850 7.845 0.005
RESID 136 (E): N 121.410 121.410 117.653 3.757
RESID 136 (E): HA 4.180 4.180 4.180 0.000
RESID 136 (E): CA 59.500 59.500 58.801 0.699
RESID 136 (E): CB 28.990 28.990 29.109 -0.119
RESID 136 (E): H 8.150 8.150 7.996 0.154
RESID 137 (E): N 121.530 121.530 121.870 -0.340
RESID 137 (E): HA 4.290 4.290 4.049 0.241
RESID 137 (E): CA 59.400 59.400 59.334 0.066
RESID 137 (E): CB 28.890 28.890 29.006 -0.116
RESID 137 (E): H 7.870 7.870 7.918 -0.048
RESID 138 (V): N 119.930 119.930 119.685 0.245
RESID 138 (V): HA 3.480 3.480 3.630 -0.150
RESID 138 (V): CA 67.080 67.080 66.488 0.592
RESID 138 (V): CB 31.350 31.350 31.651 -0.301
RESID 138 (V): H 7.770 7.770 7.551 0.219
RESID 139 (F): N 119.130 119.130 120.620 -1.490
RESID 139 (F): HA 3.560 3.560 4.020 -0.460
RESID 139 (F): CA 62.680 62.680 61.633 1.047
RESID 139 (F): CB 39.170 39.170 38.881 0.289
RESID 139 (F): H 8.050 8.050 7.952 0.098
RESID 140 (A): N 121.040 121.040 122.333 -1.293
RESID 140 (A): HA 3.990 3.990 4.435 -0.445
RESID 140 (A): CA 55.120 55.120 54.743 0.377
RESID 140 (A): CB 18.300 18.300 18.348 -0.048
RESID 140 (A): H 8.010 8.010 8.204 -0.194
RESID 141 (V): N 118.550 118.550 119.288 -0.738
RESID 141 (V): HA 3.810 3.810 3.441 0.369
RESID 141 (V): CA 65.600 65.600 66.816 -1.216
RESID 141 (V): CB 31.450 31.450 31.645 -0.195
RESID 141 (V): H 8.300 8.300 7.837 0.463
RESID 142 (I): N 121.410 121.410 119.273 2.137
RESID 142 (I): HA 3.390 3.390 3.406 -0.016
RESID 142 (I): CA 66.050 66.050 65.409 0.641
RESID 142 (I): CB 37.310 37.310 37.703 -0.393
RESID 142 (I): H 8.150 8.150 7.977 0.173
RESID 143 (E): N 119.630 119.630 119.712 -0.082
RESID 143 (E): HA 3.540 3.540 3.744 -0.204
RESID 143 (E): CA 59.760 59.760 59.256 0.504
RESID 143 (E): CB 29.730 29.730 28.820 0.910
RESID 143 (E): H 8.640 8.640 8.137 0.503
RESID 144 (S): N 110.920 110.920 114.441 -3.521
RESID 144 (S): HA 4.230 4.230 4.203 0.027
RESID 144 (S): CA 60.810 60.810 61.450 -0.640
RESID 144 (S): CB 63.610 63.610 63.396 0.214
RESID 144 (S): H 7.640 7.640 7.752 -0.112
RESID 145 (A): N 123.110 123.110 124.302 -1.192
RESID 145 (A): HA 4.120 4.120 4.332 -0.212
RESID 145 (A): CA 53.400 53.400 53.962 -0.562
RESID 145 (A): CB 20.880 20.880 18.237 2.643
RESID 145 (A): H 7.500 7.500 7.673 -0.173
RESID 146 (L): N 114.220 114.220 119.522 -5.302
RESID 146 (L): HA 3.940 3.940 3.832 0.108
RESID 146 (L): CA 59.050 59.050 59.330 -0.280
RESID 146 (L): CB 39.460 39.460 39.304 0.156
RESID 146 (L): H 7.410 7.410 7.958 -0.548
RESID 147 (P): HA 4.450 4.450 4.278 0.172
RESID 147 (P): CA 67.840 67.840 64.480 3.360
RESID 147 (P): CB 31.220 31.220 31.011 0.209
RESID 148 (G): N 102.590 102.590 106.559 -3.969
RESID 148 (G): CA 47.260 47.260 45.557 1.703
RESID 148 (G): H 7.960 7.960 7.937 0.023
RESID 149 (L): N 128.060 128.060 123.514 4.546
RESID 149 (L): HA 3.630 3.630 3.276 0.354
RESID 149 (L): CA 57.350 57.350 57.312 0.038
RESID 149 (L): CB 41.200 41.200 41.344 -0.144
RESID 149 (L): H 7.620 7.620 8.377 -0.757
RESID 150 (H): N 120.730 120.730 118.225 2.505
RESID 150 (H): HA 4.170 4.170 4.135 0.035
RESID 150 (H): CA 62.380 62.380 60.595 1.785
RESID 150 (H): CB 30.510 30.510 29.798 0.712
RESID 150 (H): H 8.430 8.430 8.398 0.032
RESID 151 (D): N 118.170 118.170 119.463 -1.293
RESID 151 (D): HA 4.420 4.420 4.464 -0.044
RESID 151 (D): CA 57.810 57.810 57.439 0.371
RESID 151 (D): CB 40.030 40.030 40.453 -0.423
RESID 151 (D): H 7.820 7.820 8.309 -0.488
RESID 152 (W): N 122.780 122.780 122.395 0.385
RESID 152 (W): HA 4.110 4.110 4.703 -0.593
RESID 152 (W): CA 62.610 62.610 60.869 1.741
RESID 152 (W): CB 29.790 29.790 30.202 -0.412
RESID 152 (W): H 7.900 7.900 7.862 0.038
RESID 153 (V): N 119.460 119.460 117.287 2.173
RESID 153 (V): HA 3.350 3.350 3.857 -0.507
RESID 153 (V): CA 66.980 66.980 66.229 0.751
RESID 153 (V): CB 31.900 31.900 30.828 1.072
RESID 153 (V): H 8.560 8.560 8.648 -0.088
RESID 154 (D): N 120.500 120.500 121.504 -1.004
RESID 154 (D): HA 4.200 4.200 4.307 -0.107
RESID 154 (D): CA 57.570 57.570 58.170 -0.600
RESID 154 (D): CB 39.860 39.860 40.624 -0.764
RESID 154 (D): H 8.530 8.530 8.476 0.054
RESID 155 (E): N 120.090 120.090 119.585 0.505
RESID 155 (E): HA 3.930 3.930 3.927 0.003
RESID 155 (E): CA 59.160 59.160 59.241 -0.081
RESID 155 (E): CB 29.290 29.290 29.349 -0.059
RESID 155 (E): H 7.870 7.870 8.364 -0.494
RESID 156 (R): N 119.230 119.230 118.956 0.274
RESID 156 (R): HA 3.810 3.810 4.005 -0.195
RESID 156 (R): CA 56.990 56.990 57.044 -0.054
RESID 156 (R): CB 29.110 29.110 29.342 -0.232
RESID 156 (R): H 7.660 7.660 7.984 -0.324
RESID 157 (L): N 118.790 118.790 117.167 1.623
RESID 157 (L): HA 4.100 4.100 4.144 -0.044
RESID 157 (L): CA 56.680 56.680 57.639 -0.959
RESID 157 (L): CB 41.690 41.690 40.724 0.966
RESID 157 (L): H 8.470 8.470 8.319 0.151
RESID 158 (A): N 120.760 120.760 121.355 -0.595
RESID 158 (A): HA 4.190 4.190 4.231 -0.041
RESID 158 (A): CA 53.280 53.280 54.106 -0.826
RESID 158 (A): CB 18.390 18.390 19.181 -0.791
RESID 158 (A): H 7.490 7.490 7.513 -0.023
RESID 159 (R): N 117.810 117.810 117.382 0.428
RESID 159 (R): HA 4.210 4.210 4.188 0.022
RESID 159 (R): CA 56.780 56.780 57.669 -0.889
RESID 159 (R): CB 30.530 30.530 29.783 0.747
RESID 159 (R): H 7.650 7.650 8.004 -0.354
RESID 160 (N): N 118.560 118.560 116.209 2.351
RESID 160 (N): HA 4.740 4.740 4.866 -0.126
RESID 160 (N): CA 53.250 53.250 52.921 0.329
RESID 160 (N): CB 39.170 39.170 40.287 -1.117
RESID 160 (N): H 8.100 8.100 7.868 0.232
RESID 161 (G): N 108.900 108.900 106.477 2.423
RESID 161 (G): CA 44.730 44.730 44.871 -0.141
RESID 161 (G): H 7.980 7.980 7.383 0.597
RESID 162 (P): HA 4.460 4.460 4.667 -0.207
RESID 162 (P): CA 63.450 63.450 62.733 0.718
RESID 162 (P): CB 32.200 32.200 31.686 0.515
N HA C CA CB H
RESID 2 (S): 2.994 -0.305 ----- 0.863 -1.029 0.710
RESID 3 (D): 1.331 -0.080 ----- 0.301 0.115 -0.098
RESID 4 (P): ----- -0.097 ----- 0.395 -0.767 -----
RESID 5 (L): 3.370 0.022 ----- 0.318 1.389 -0.312
RESID 6 (H): 8.818 1.067 ----- -2.422 0.933 1.348
RESID 7 (V): 0.881 -0.340 ----- -0.374 2.448 -0.141
RESID 8 (T): -1.531 0.657 ----- -0.749 1.085 -0.976
RESID 9 (F): -3.337 -0.029 ----- 0.799 3.222 0.007
RESID 10 (V): -0.882 -0.003 ----- -0.637 2.052 -0.448
RESID 11 (C): 0.196 -1.205 ----- 1.344 -1.284 -0.636
RESID 12 (T): ----- 0.831 ----- 1.962 2.293 -----
RESID 13 (G): ----- ----- ----- -0.081 ----- -----
RESID 14 (N): 2.058 -0.393 ----- 0.372 2.435 1.165
RESID 15 (I): -10.449 0.012 ----- 2.641 4.376 -0.935
RESID 16 (C): -0.521 -0.301 ----- 2.267 0.698 -0.275
RESID 18 (S): 6.680 -0.439 ----- -1.018 3.591 3.674
RESID 19 (P): ----- -0.434 ----- 0.152 -2.373 -----
RESID 20 (M): -6.073 -0.191 ----- 0.390 0.833 -1.167
RESID 21 (A): -2.108 -0.397 ----- 0.438 -1.161 -1.095
RESID 22 (E): -3.185 -0.459 ----- -0.209 -0.013 0.006
RESID 23 (K): -2.388 -0.136 ----- -0.287 -1.510 0.532
RESID 24 (M): -3.682 0.363 ----- -0.921 3.274 0.044
RESID 25 (F): 2.694 -0.274 ----- -0.044 1.814 0.631
RESID 26 (A): -4.807 0.352 ----- 1.073 0.550 1.599
RESID 27 (Q): -0.847 0.057 ----- 0.679 0.604 -0.120
RESID 28 (Q): -2.174 0.054 ----- 0.328 -0.833 0.656
RESID 29 (L): -0.199 0.002 ----- 0.215 0.484 0.236
RESID 30 (R): 2.656 -0.085 ----- 0.624 0.181 0.074
RESID 31 (H): 1.653 0.101 ----- -0.327 0.458 -0.082
RESID 32 (R): -2.287 0.124 ----- -0.230 -0.390 -0.291
RESID 33 (G): -1.945 ----- ----- 1.156 ----- -0.421
RESID 34 (L): 2.505 -0.149 ----- 0.411 0.643 -0.531
RESID 35 (G): -0.616 ----- ----- -0.555 ----- 0.824
RESID 36 (D): -5.045 0.169 ----- -1.501 0.234 0.159
RESID 37 (A): -0.745 -0.103 ----- -0.639 0.847 -0.323
RESID 38 (V): -0.805 0.249 ----- -0.506 0.392 -1.060
RESID 39 (R): 0.869 -0.064 ----- 1.536 0.948 1.382
RESID 40 (V): 5.144 0.595 ----- 0.881 -1.194 0.269
RESID 41 (T): 0.047 -0.023 ----- -0.161 2.333 0.034
RESID 42 (S): -3.223 0.569 ----- 0.342 -0.476 -0.651
RESID 43 (A): -0.833 -0.898 ----- -0.626 -1.228 -0.314
RESID 44 (G): -2.448 ----- ----- -1.635 ----- 0.545
RESID 45 (T): -3.930 0.007 ----- -0.187 -0.980 1.070
RESID 46 (G): 2.300 ----- ----- -0.076 ----- 0.579
RESID 47 (N): -4.143 0.146 ----- -2.512 2.097 -0.149
RESID 48 (W): -4.255 -0.481 ----- 0.538 -0.501 -1.623
RESID 49 (H): -3.367 0.092 ----- -1.727 1.297 0.178
RESID 50 (V): -1.576 -0.454 ----- 1.037 -0.006 -0.526
RESID 51 (G): -1.343 ----- ----- -0.417 ----- 0.097
RESID 52 (S): 1.698 -0.041 ----- 1.465 -0.148 0.267
RESID 53 (C): 0.090 -0.212 ----- 1.630 -2.856 -0.233
RESID 54 (A): -5.425 -0.195 ----- 0.107 -3.005 -0.108
RESID 55 (D): 0.472 -0.083 ----- 1.156 4.703 0.274
RESID 56 (E): 4.438 0.231 ----- -0.011 0.389 0.385
RESID 57 (R): 2.281 -0.009 ----- 0.265 -1.379 1.304
RESID 58 (A): -1.216 0.009 ----- 0.189 0.070 -1.696
RESID 59 (A): -2.795 -0.101 ----- -0.183 -0.339 -0.056
RESID 60 (G): -2.568 ----- ----- 0.104 ----- -0.252
RESID 61 (V): 2.863 0.120 ----- 0.881 0.260 -0.585
RESID 62 (L): -1.372 -0.402 ----- 0.311 0.255 -0.476
RESID 63 (R): -0.382 -0.173 ----- 0.499 0.731 0.320
RESID 64 (A): 0.824 -0.085 ----- 0.465 -0.222 0.111
RESID 65 (H): -2.325 -0.021 ----- -0.654 0.089 -0.359
RESID 66 (G): 1.462 ----- ----- 1.191 ----- 0.087
RESID 67 (Y): -1.670 -0.030 ----- 0.861 0.974 0.036
RESID 68 (P): ----- 0.013 ----- -0.235 0.257 -----
RESID 69 (T): -5.620 -0.123 ----- -0.126 1.184 -0.113
RESID 70 (D): 0.269 -0.129 ----- 0.736 -0.374 -0.148
RESID 71 (H): -2.156 -0.104 ----- 1.059 2.131 -0.303
RESID 72 (R): -0.920 -0.717 ----- 0.189 0.069 -0.934
RESID 73 (A): -1.398 -0.004 ----- -0.203 -1.146 0.696
RESID 74 (A): -0.046 -0.027 ----- 0.453 1.467 -0.300
RESID 75 (Q): 3.536 0.307 ----- -0.270 -1.233 0.446
RESID 76 (V): 2.022 -0.190 ----- 0.419 3.031 0.577
RESID 77 (G): 4.902 ----- ----- -0.078 ----- 2.775
RESID 78 (T): -0.814 -0.263 ----- -0.750 -0.001 0.046
RESID 79 (E): 0.793 -0.078 ----- 0.280 0.202 0.245
RESID 80 (H): 1.284 -0.310 ----- 1.421 0.676 -0.565
RESID 81 (L): -5.820 -0.183 ----- -0.194 -0.846 -0.470
RESID 82 (A): 0.735 0.039 ----- -0.546 0.532 -0.412
RESID 83 (A): 0.091 -0.507 ----- 1.912 -2.106 -0.007
RESID 84 (D): -1.467 -0.324 ----- 1.294 0.858 -0.017
RESID 85 (L): -3.467 -0.719 ----- 1.053 0.260 -0.951
RESID 86 (L): 0.607 -0.217 ----- 1.531 -0.441 -0.292
RESID 87 (V): -4.497 -0.350 ----- -1.855 -1.138 -0.046
RESID 88 (A): -1.184 -0.366 ----- -0.404 -0.429 -0.455
RESID 89 (L): 9.198 -0.320 ----- -0.020 -4.100 -0.041
RESID 90 (D): 10.676 0.056 ----- 0.145 0.641 3.940
RESID 91 (R): -4.011 0.193 ----- -0.559 0.640 0.114
RESID 92 (N): 2.885 -0.175 ----- 0.593 -0.389 0.782
RESID 93 (H): 0.881 -0.001 ----- 0.329 1.685 -1.119
RESID 94 (A): -2.683 -0.212 ----- 0.070 -0.350 -0.899
RESID 95 (R): -2.115 -0.114 ----- 0.153 0.201 0.003
RESID 96 (L): 1.197 0.123 ----- 0.176 -0.355 0.001
RESID 97 (L): 0.267 0.072 ----- 0.160 0.681 0.125
RESID 98 (R): -0.377 0.555 ----- -0.691 -0.978 -0.051
RESID 99 (Q): 3.574 -0.133 ----- 0.673 -0.082 0.067
RESID 100 (L): 1.146 0.053 ----- 0.216 0.161 0.039
RESID 101 (G): 0.844 ----- ----- 0.691 ----- 0.083
RESID 102 (V): 2.135 -0.438 ----- 1.160 -1.559 -0.034
RESID 103 (E): 14.640 -0.259 ----- 1.611 -3.731 1.279
RESID 104 (A): 1.841 -0.465 ----- 0.625 -0.543 -0.197
RESID 105 (A): -5.248 -0.059 ----- -0.732 0.508 -0.144
RESID 106 (R): 0.139 -0.283 ----- -0.438 0.521 0.127
RESID 107 (V): -3.107 0.851 ----- -1.423 1.004 -1.016
RESID 108 (R): -3.280 0.004 ----- -1.125 0.964 -0.734
RESID 109 (M): -2.138 0.043 ----- -0.653 -1.629 0.323
RESID 110 (L): 2.022 -0.311 ----- 0.657 -0.763 0.136
RESID 111 (R): -4.339 -0.121 ----- 1.265 -1.110 0.291
RESID 112 (S): -0.562 0.027 ----- 0.821 0.639 -0.064
RESID 113 (F): 1.253 -0.137 ----- 0.727 -0.007 0.031
RESID 114 (D): -0.062 0.090 ----- -1.021 0.914 -0.107
RESID 115 (P): ----- 0.040 ----- 0.385 -0.011 -----
RESID 116 (R): 0.843 -0.156 ----- 0.911 0.470 0.058
RESID 117 (S): 1.784 -0.215 ----- -0.921 0.434 0.360
RESID 118 (G): 1.055 ----- ----- 0.509 ----- -0.522
RESID 119 (T): ----- -0.604 ----- 2.855 -1.371 -----
RESID 120 (H): ----- 0.189 ----- 1.089 1.061 -----
RESID 121 (A): -0.440 -0.109 ----- 0.240 -1.254 -0.562
RESID 122 (L): -2.095 -0.114 ----- 0.371 1.944 -0.558
RESID 123 (D): 3.721 -0.014 ----- 1.415 -0.462 1.032
RESID 124 (V): -0.486 0.230 ----- -1.429 -2.173 0.020
RESID 125 (E): 12.940 -0.340 ----- 1.576 -2.580 0.959
RESID 126 (D): 1.707 -0.704 ----- -0.835 0.764 0.266
RESID 127 (P): ----- 0.219 ----- -0.451 -1.510 -----
RESID 128 (Y): 3.591 -0.556 ----- 3.965 -1.221 -0.070
RESID 129 (Y): 3.379 -0.253 ----- 1.386 -2.885 1.097
RESID 130 (G): 0.445 ----- ----- -0.968 ----- 0.073
RESID 131 (D): 1.916 0.577 ----- 0.078 1.312 1.302
RESID 132 (H): ----- 0.062 ----- 1.469 0.248 -----
RESID 133 (S): 1.759 0.306 ----- 0.378 -0.165 -0.001
RESID 134 (D): 0.049 0.144 ----- 1.043 0.308 -0.097
RESID 135 (F): 0.376 -0.444 ----- 3.560 1.339 0.005
RESID 136 (E): 3.757 0.000 ----- 0.699 -0.119 0.154
RESID 137 (E): -0.340 0.241 ----- 0.066 -0.116 -0.048
RESID 138 (V): 0.245 -0.150 ----- 0.592 -0.301 0.219
RESID 139 (F): -1.490 -0.460 ----- 1.047 0.289 0.098
RESID 140 (A): -1.293 -0.445 ----- 0.377 -0.048 -0.194
RESID 141 (V): -0.738 0.369 ----- -1.216 -0.195 0.463
RESID 142 (I): 2.137 -0.016 ----- 0.641 -0.393 0.173
RESID 143 (E): -0.082 -0.204 ----- 0.504 0.910 0.503
RESID 144 (S): -3.521 0.027 ----- -0.640 0.214 -0.112
RESID 145 (A): -1.192 -0.212 ----- -0.562 2.643 -0.173
RESID 146 (L): -5.302 0.108 ----- -0.280 0.156 -0.548
RESID 147 (P): ----- 0.172 ----- 3.360 0.209 -----
RESID 148 (G): -3.969 ----- ----- 1.703 ----- 0.023
RESID 149 (L): 4.546 0.354 ----- 0.038 -0.144 -0.757
RESID 150 (H): 2.505 0.035 ----- 1.785 0.712 0.032
RESID 151 (D): -1.293 -0.044 ----- 0.371 -0.423 -0.488
RESID 152 (W): 0.385 -0.593 ----- 1.741 -0.412 0.038
RESID 153 (V): 2.173 -0.507 ----- 0.751 1.072 -0.088
RESID 154 (D): -1.004 -0.107 ----- -0.600 -0.764 0.054
RESID 155 (E): 0.505 0.003 ----- -0.081 -0.059 -0.494
RESID 156 (R): 0.274 -0.195 ----- -0.054 -0.232 -0.324
RESID 157 (L): 1.623 -0.044 ----- -0.959 0.966 0.151
RESID 158 (A): -0.595 -0.041 ----- -0.826 -0.791 -0.023
RESID 159 (R): 0.428 0.022 ----- -0.889 0.747 -0.354
RESID 160 (N): 2.351 -0.126 ----- 0.329 -1.117 0.232
RESID 161 (G): 2.423 ----- ----- -0.141 ----- 0.597
RESID 162 (P): ----- -0.207 ----- 0.718 0.515 -----
DATA CS_STAT_INFO N RMS: 3.382 ppm Count: 149 Average Difference: -0.038 +/- 3.393 ppm
DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 175 Average Difference: 0.056 +/- 0.367 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 161 Average Difference: -0.285 +/- 1.021 ppm
DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 147 Average Difference: -0.143 +/- 1.393 ppm
DATA CS_STAT_INFO HN RMS: 0.751 ppm Count: 149 Average Difference: -0.052 +/- 0.751 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 116.881 2.969
RESID 1 (M): HA 4.500 4.500 4.667 -0.167
RESID 1 (M): CA 55.450 55.450 56.151 -0.701
RESID 1 (M): CB 33.170 33.170 32.935 0.235
RESID 1 (M): H 8.140 8.140 8.184 -0.044
RESID 2 (S): N 117.000 117.000 115.926 1.074
RESID 2 (S): HA 4.430 4.430 4.486 -0.056
RESID 2 (S): CA 58.320 58.320 58.314 0.006
RESID 2 (S): CB 63.990 63.990 64.555 -0.565
RESID 2 (S): H 8.340 8.340 8.033 0.307
RESID 3 (D): N 123.200 123.200 120.997 2.203
RESID 3 (D): HA 4.860 4.860 4.671 0.189
RESID 3 (D): CA 52.880 52.880 52.892 -0.012
RESID 3 (D): CB 40.800 40.800 39.907 0.893
RESID 3 (D): H 8.260 8.260 8.421 -0.161
RESID 4 (P): HA 4.400 4.400 4.420 -0.020
RESID 4 (P): CA 62.820 62.820 62.660 0.160
RESID 4 (P): CB 31.910 31.910 32.621 -0.711
RESID 5 (L): N 123.160 123.160 119.761 3.399
RESID 5 (L): HA 4.390 4.390 4.339 0.051
RESID 5 (L): CA 55.280 55.280 54.992 0.288
RESID 5 (L): CB 44.350 44.350 42.781 1.569
RESID 5 (L): H 7.670 7.670 8.204 -0.534
RESID 6 (H): N 127.160 127.160 118.098 9.062
RESID 6 (H): HA 6.030 6.030 5.081 0.949
RESID 6 (H): CA 52.900 52.900 55.251 -2.351
RESID 6 (H): CB 32.130 32.130 31.611 0.519
RESID 6 (H): H 10.080 10.080 8.707 1.373
RESID 7 (V): N 128.620 128.620 127.491 1.129
RESID 7 (V): HA 4.500 4.500 5.044 -0.544
RESID 7 (V): CA 60.800 60.800 60.650 0.150
RESID 7 (V): CB 34.800 34.800 33.115 1.685
RESID 7 (V): H 8.930 8.930 9.076 -0.146
RESID 8 (T): N 121.530 121.530 122.661 -1.131
RESID 8 (T): HA 5.270 5.270 4.741 0.529
RESID 8 (T): CA 58.520 58.520 59.371 -0.851
RESID 8 (T): CB 70.750 70.750 69.974 0.776
RESID 8 (T): H 7.970 7.970 8.876 -0.906
RESID 9 (F): N 125.360 125.360 128.687 -3.327
RESID 9 (F): HA 5.210 5.210 5.082 0.128
RESID 9 (F): CA 56.310 56.310 55.995 0.315
RESID 9 (F): CB 42.830 42.830 39.588 3.242
RESID 9 (F): H 8.180 8.180 8.070 0.110
RESID 10 (V): N 121.120 121.120 122.624 -1.504
RESID 10 (V): HA 5.360 5.360 5.297 0.063
RESID 10 (V): CA 60.420 60.420 61.084 -0.664
RESID 10 (V): CB 35.550 35.550 33.737 1.813
RESID 10 (V): H 8.710 8.710 9.122 -0.412
RESID 11 (C): N 123.270 123.270 123.635 -0.365
RESID 11 (C): HA 3.260 3.260 4.370 -1.110
RESID 11 (C): CA 57.630 57.630 56.299 1.331
RESID 11 (C): CB 30.350 30.350 31.232 -0.882
RESID 11 (C): H 7.940 7.940 8.579 -0.639
RESID 12 (T): HA 5.010 5.010 3.825 1.185
RESID 12 (T): CA 64.870 64.870 62.622 2.248
RESID 12 (T): CB 69.180 69.180 67.126 2.054
RESID 13 (G): CA 44.960 44.960 45.482 -0.522
RESID 14 (N): N 119.960 119.960 116.455 3.505
RESID 14 (N): HA 3.930 3.930 4.268 -0.338
RESID 14 (N): CA 54.870 54.870 54.809 0.061
RESID 14 (N): CB 40.670 40.670 36.225 4.445
RESID 14 (N): H 9.280 9.280 8.128 1.152
RESID 15 (I): N 101.060 101.060 109.323 -8.263
RESID 15 (I): HA 4.680 4.680 4.695 -0.015
RESID 15 (I): CA 62.790 62.790 60.565 2.225
RESID 15 (I): CB 42.140 42.140 39.340 2.800
RESID 15 (I): H 7.100 7.100 7.717 -0.617
RESID 16 (C): N 116.020 116.020 121.095 -5.075
RESID 16 (C): HA 4.940 4.940 4.439 0.501
RESID 16 (C): CA 60.060 60.060 59.552 0.508
RESID 16 (C): CB 28.950 28.950 28.391 0.559
RESID 16 (C): H 7.700 7.700 8.171 -0.471
RESID 18 (S): N 122.340 122.340 114.827 7.513
RESID 18 (S): HA 3.810 3.810 4.178 -0.367
RESID 18 (S): CA 62.710 62.710 63.457 -0.747
RESID 18 (S): CB 64.860 64.860 61.332 3.528
RESID 18 (S): H 11.420 11.420 7.592 3.828
RESID 19 (P): HA 3.970 3.970 4.085 -0.115
RESID 19 (P): CA 65.030 65.030 64.963 0.066
RESID 19 (P): CB 28.690 28.690 30.874 -2.184
RESID 20 (M): N 112.430 112.430 118.211 -5.781
RESID 20 (M): HA 3.730 3.730 3.880 -0.150
RESID 20 (M): CA 60.160 60.160 59.773 0.387
RESID 20 (M): CB 33.040 33.040 32.143 0.897
RESID 20 (M): H 6.310 6.310 7.666 -1.356
RESID 21 (A): N 117.800 117.800 119.627 -1.827
RESID 21 (A): HA 3.400 3.400 3.815 -0.415
RESID 21 (A): CA 54.990 54.990 54.280 0.710
RESID 21 (A): CB 16.490 16.490 17.482 -0.992
RESID 21 (A): H 6.550 6.550 7.380 -0.830
RESID 22 (E): N 115.520 115.520 118.718 -3.198
RESID 22 (E): HA 3.680 3.680 4.086 -0.406
RESID 22 (E): CA 59.550 59.550 59.684 -0.134
RESID 22 (E): CB 29.790 29.790 29.805 -0.015
RESID 22 (E): H 7.800 7.800 7.652 0.148
RESID 23 (K): N 114.220 114.220 116.145 -1.925
RESID 23 (K): HA 4.000 4.000 4.174 -0.174
RESID 23 (K): CA 57.760 57.760 57.978 -0.218
RESID 23 (K): CB 30.800 30.800 32.438 -1.639
RESID 23 (K): H 8.040 8.040 7.533 0.507
RESID 24 (M): N 115.250 115.250 120.056 -4.806
RESID 24 (M): HA 3.950 3.950 3.407 0.543
RESID 24 (M): CA 57.980 57.980 58.958 -0.978
RESID 24 (M): CB 35.500 35.500 32.470 3.030
RESID 24 (M): H 7.610 7.610 7.595 0.015
RESID 25 (F): N 119.090 119.090 116.102 2.988
RESID 25 (F): HA 4.340 4.340 4.456 -0.116
RESID 25 (F): CA 60.030 60.030 59.800 0.230
RESID 25 (F): CB 39.460 39.460 37.665 1.795
RESID 25 (F): H 8.560 8.560 7.676 0.884
RESID 26 (A): N 117.830 117.830 122.537 -4.707
RESID 26 (A): HA 3.930 3.930 3.782 0.148
RESID 26 (A): CA 56.060 56.060 55.173 0.887
RESID 26 (A): CB 18.410 18.410 17.872 0.538
RESID 26 (A): H 8.800 8.800 7.241 1.559
RESID 27 (Q): N 117.550 117.550 118.316 -0.766
RESID 27 (Q): HA 4.050 4.050 4.054 -0.004
RESID 27 (Q): CA 59.610 59.610 58.889 0.721
RESID 27 (Q): CB 28.450 28.450 27.974 0.477
RESID 27 (Q): H 7.690 7.690 7.802 -0.112
RESID 28 (Q): N 117.530 117.530 119.818 -2.288
RESID 28 (Q): HA 4.140 4.140 4.062 0.078
RESID 28 (Q): CA 59.180 59.180 58.761 0.419
RESID 28 (Q): CB 28.110 28.110 28.770 -0.660
RESID 28 (Q): H 8.210 8.210 7.577 0.633
RESID 29 (L): N 119.330 119.330 120.543 -1.213
RESID 29 (L): HA 3.930 3.930 4.019 -0.089
RESID 29 (L): CA 58.080 58.080 58.193 -0.113
RESID 29 (L): CB 41.900 41.900 41.438 0.462
RESID 29 (L): H 8.540 8.540 8.441 0.099
RESID 30 (R): N 120.880 120.880 117.252 3.628
RESID 30 (R): HA 3.970 3.970 4.037 -0.067
RESID 30 (R): CA 59.790 59.790 59.147 0.643
RESID 30 (R): CB 29.520 29.520 29.511 0.009
RESID 30 (R): H 8.050 8.050 7.976 0.074
RESID 31 (H): N 119.770 119.770 118.498 1.272
RESID 31 (H): HA 4.550 4.550 4.434 0.116
RESID 31 (H): CA 58.080 58.080 58.699 -0.619
RESID 31 (H): CB 30.710 30.710 30.240 0.470
RESID 31 (H): H 8.440 8.440 8.402 0.038
RESID 32 (R): N 115.430 115.430 116.977 -1.547
RESID 32 (R): HA 4.590 4.590 4.466 0.124
RESID 32 (R): CA 55.970 55.970 55.990 -0.020
RESID 32 (R): CB 31.220 31.220 31.506 -0.286
RESID 32 (R): H 7.500 7.500 7.743 -0.243
RESID 33 (G): N 106.730 106.730 109.034 -2.304
RESID 33 (G): CA 46.200 46.200 45.204 0.996
RESID 33 (G): H 7.750 7.750 8.135 -0.385
RESID 34 (L): N 119.980 119.980 117.081 2.899
RESID 34 (L): HA 4.680 4.680 4.843 -0.163
RESID 34 (L): CA 54.150 54.150 53.757 0.394
RESID 34 (L): CB 43.190 43.190 42.543 0.647
RESID 34 (L): H 7.980 7.980 8.481 -0.501
RESID 35 (G): N 108.660 108.660 109.271 -0.611
RESID 35 (G): CA 47.100 47.100 47.734 -0.634
RESID 35 (G): H 8.830 8.830 8.046 0.784
RESID 36 (D): N 115.360 115.360 118.886 -3.526
RESID 36 (D): HA 4.770 4.770 4.636 0.134
RESID 36 (D): CA 54.390 54.390 55.612 -1.222
RESID 36 (D): CB 41.170 41.170 41.042 0.127
RESID 36 (D): H 8.300 8.300 8.279 0.021
RESID 37 (A): N 121.460 121.460 119.921 1.539
RESID 37 (A): HA 4.310 4.310 4.305 0.005
RESID 37 (A): CA 52.950 52.950 53.145 -0.195
RESID 37 (A): CB 20.850 20.850 20.479 0.371
RESID 37 (A): H 7.380 7.380 7.691 -0.311
RESID 38 (V): N 115.660 115.660 116.635 -0.975
RESID 38 (V): HA 4.800 4.800 4.585 0.215
RESID 38 (V): CA 60.040 60.040 60.148 -0.108
RESID 38 (V): CB 35.190 35.190 34.429 0.761
RESID 38 (V): H 7.100 7.100 8.102 -1.002
RESID 39 (R): N 129.230 129.230 127.701 1.529
RESID 39 (R): HA 4.540 4.540 4.594 -0.054
RESID 39 (R): CA 54.710 54.710 53.270 1.440
RESID 39 (R): CB 32.320 32.320 31.157 1.163
RESID 39 (R): H 9.730 9.730 8.453 1.277
RESID 40 (V): N 126.240 126.240 124.527 1.713
RESID 40 (V): HA 5.690 5.690 4.883 0.807
RESID 40 (V): CA 60.560 60.560 61.389 -0.829
RESID 40 (V): CB 33.940 33.940 34.954 -1.014
RESID 40 (V): H 8.610 8.610 8.388 0.222
RESID 41 (T): N 117.310 117.310 119.169 -1.859
RESID 41 (T): HA 4.890 4.890 5.014 -0.124
RESID 41 (T): CA 60.300 60.300 59.823 0.477
RESID 41 (T): CB 73.890 73.890 71.789 2.101
RESID 41 (T): H 8.870 8.870 9.216 -0.346
RESID 42 (S): N 109.960 109.960 113.496 -3.536
RESID 42 (S): HA 5.720 5.720 5.012 0.708
RESID 42 (S): CA 58.090 58.090 57.735 0.355
RESID 42 (S): CB 65.870 65.870 66.476 -0.606
RESID 42 (S): H 8.060 8.060 8.438 -0.378
RESID 43 (A): N 119.200 119.200 119.950 -0.750
RESID 43 (A): HA 4.260 4.260 5.132 -0.872
RESID 43 (A): CA 51.180 51.180 51.783 -0.604
RESID 43 (A): CB 20.830 20.830 21.849 -1.019
RESID 43 (A): H 8.710 8.710 9.070 -0.360
RESID 44 (G): N 104.090 104.090 106.093 -2.003
RESID 44 (G): CA 42.540 42.540 44.283 -1.743
RESID 44 (G): H 8.670 8.670 8.100 0.570
RESID 45 (T): N 114.060 114.060 116.357 -2.297
RESID 45 (T): HA 4.080 4.080 4.134 -0.054
RESID 45 (T): CA 64.680 64.680 64.373 0.307
RESID 45 (T): CB 67.880 67.880 68.675 -0.795
RESID 45 (T): H 9.120 9.120 8.458 0.662
RESID 46 (G): N 110.380 110.380 108.276 2.104
RESID 46 (G): CA 43.830 43.830 43.976 -0.146
RESID 46 (G): H 8.930 8.930 8.324 0.606
RESID 47 (N): N 113.440 113.440 117.720 -4.280
RESID 47 (N): HA 4.490 4.490 4.375 0.115
RESID 47 (N): CA 51.760 51.760 54.292 -2.532
RESID 47 (N): CB 38.850 38.850 36.782 2.068
RESID 47 (N): H 7.600 7.600 7.744 -0.144
RESID 48 (W): N 117.300 117.300 121.213 -3.913
RESID 48 (W): HA 3.900 3.900 4.379 -0.479
RESID 48 (W): CA 60.860 60.860 60.269 0.591
RESID 48 (W): CB 28.520 28.520 29.052 -0.532
RESID 48 (W): H 6.920 6.920 8.680 -1.760
RESID 49 (H): N 111.590 111.590 114.787 -3.197
RESID 49 (H): HA 4.880 4.880 4.834 0.046
RESID 49 (H): CA 53.860 53.860 55.474 -1.613
RESID 49 (H): CB 31.040 31.040 29.599 1.441
RESID 49 (H): H 8.620 8.620 8.476 0.144
RESID 50 (V): N 119.010 119.010 119.779 -0.769
RESID 50 (V): HA 3.200 3.200 3.718 -0.518
RESID 50 (V): CA 65.680 65.680 64.868 0.812
RESID 50 (V): CB 31.390 31.390 31.808 -0.419
RESID 50 (V): H 6.880 6.880 7.568 -0.688
RESID 51 (G): N 115.450 115.450 115.776 -0.326
RESID 51 (G): CA 44.940 44.940 45.373 -0.434
RESID 51 (G): H 9.120 9.120 9.242 -0.122
RESID 52 (S): N 116.620 116.620 115.646 0.974
RESID 52 (S): HA 4.610 4.610 4.708 -0.098
RESID 52 (S): CA 59.310 59.310 57.558 1.752
RESID 52 (S): CB 64.630 64.630 64.970 -0.340
RESID 52 (S): H 8.430 8.430 8.038 0.392
RESID 53 (C): N 118.690 118.690 118.392 0.298
RESID 53 (C): HA 5.100 5.100 5.597 -0.497
RESID 53 (C): CA 57.670 57.670 56.313 1.357
RESID 53 (C): CB 28.350 28.350 31.537 -3.187
RESID 53 (C): H 8.170 8.170 8.411 -0.241
RESID 54 (A): N 118.580 118.580 123.865 -5.285
RESID 54 (A): HA 4.120 4.120 4.261 -0.141
RESID 54 (A): CA 52.640 52.640 52.742 -0.102
RESID 54 (A): CB 16.630 16.630 19.372 -2.742
RESID 54 (A): H 8.420 8.420 8.488 -0.068
RESID 55 (D): N 121.500 121.500 122.905 -1.405
RESID 55 (D): HA 4.340 4.340 4.443 -0.103
RESID 55 (D): CA 55.050 55.050 54.636 0.413
RESID 55 (D): CB 46.060 46.060 43.059 3.001
RESID 55 (D): H 8.470 8.470 8.559 -0.089
RESID 56 (E): N 127.840 127.840 126.658 1.182
RESID 56 (E): HA 4.040 4.040 3.829 0.211
RESID 56 (E): CA 59.640 59.640 59.258 0.382
RESID 56 (E): CB 29.500 29.500 29.335 0.165
RESID 56 (E): H 9.230 9.230 8.800 0.430
RESID 57 (R): N 120.820 120.820 118.247 2.573
RESID 57 (R): HA 3.810 3.810 3.642 0.168
RESID 57 (R): CA 58.150 58.150 58.639 -0.489
RESID 57 (R): CB 27.270 27.270 29.573 -2.303
RESID 57 (R): H 9.220 9.220 9.261 -0.041
RESID 58 (A): N 121.590 121.590 122.424 -0.834
RESID 58 (A): HA 4.160 4.160 4.167 -0.007
RESID 58 (A): CA 54.780 54.780 54.498 0.282
RESID 58 (A): CB 18.490 18.490 18.198 0.292
RESID 58 (A): H 6.680 6.680 7.522 -0.842
RESID 59 (A): N 118.970 118.970 121.546 -2.576
RESID 59 (A): HA 3.860 3.860 3.939 -0.079
RESID 59 (A): CA 55.020 55.020 55.098 -0.078
RESID 59 (A): CB 18.070 18.070 18.336 -0.266
RESID 59 (A): H 8.540 8.540 8.182 0.358
RESID 60 (G): N 104.160 104.160 106.652 -2.492
RESID 60 (G): CA 47.270 47.270 47.063 0.207
RESID 60 (G): H 8.210 8.210 8.211 -0.001
RESID 61 (V): N 122.820 122.820 119.948 2.872
RESID 61 (V): HA 3.850 3.850 3.727 0.123
RESID 61 (V): CA 66.250 66.250 65.007 1.243
RESID 61 (V): CB 31.890 31.890 31.465 0.424
RESID 61 (V): H 7.310 7.310 7.545 -0.235
RESID 62 (L): N 120.310 120.310 120.989 -0.679
RESID 62 (L): HA 3.980 3.980 4.208 -0.228
RESID 62 (L): CA 58.950 58.950 58.263 0.687
RESID 62 (L): CB 41.500 41.500 41.370 0.130
RESID 62 (L): H 8.090 8.090 8.441 -0.351
RESID 63 (R): N 119.440 119.440 119.249 0.191
RESID 63 (R): HA 4.180 4.180 4.254 -0.074
RESID 63 (R): CA 59.450 59.450 58.920 0.530
RESID 63 (R): CB 30.380 30.380 29.563 0.817
RESID 63 (R): H 8.740 8.740 8.489 0.251
RESID 64 (A): N 122.560 122.560 121.793 0.767
RESID 64 (A): HA 4.030 4.030 4.072 -0.042
RESID 64 (A): CA 54.540 54.540 54.114 0.426
RESID 64 (A): CB 18.080 18.080 18.266 -0.186
RESID 64 (A): H 7.910 7.910 7.593 0.317
RESID 65 (H): N 112.690 112.690 114.447 -1.757
RESID 65 (H): HA 4.640 4.640 4.634 0.006
RESID 65 (H): CA 55.500 55.500 56.239 -0.738
RESID 65 (H): CB 30.320 30.320 29.750 0.570
RESID 65 (H): H 7.410 7.410 7.834 -0.424
RESID 66 (G): N 107.440 107.440 106.210 1.230
RESID 66 (G): CA 46.360 46.360 45.220 1.140
RESID 66 (G): H 7.850 7.850 7.498 0.352
RESID 67 (Y): N 119.940 119.940 121.341 -1.401
RESID 67 (Y): HA 4.800 4.800 4.853 -0.053
RESID 67 (Y): CA 57.100 57.100 56.185 0.914
RESID 67 (Y): CB 39.860 39.860 39.007 0.853
RESID 67 (Y): H 8.380 8.380 8.372 0.008
RESID 68 (P): HA 4.560 4.560 4.505 0.055
RESID 68 (P): CA 62.600 62.600 62.932 -0.332
RESID 68 (P): CB 32.810 32.810 32.417 0.393
RESID 69 (T): N 100.660 100.660 107.856 -7.196
RESID 69 (T): HA 4.300 4.300 4.449 -0.149
RESID 69 (T): CA 61.250 61.250 60.755 0.495
RESID 69 (T): CB 70.740 70.740 69.592 1.148
RESID 69 (T): H 7.860 7.860 8.086 -0.226
RESID 70 (D): N 122.880 122.880 122.376 0.504
RESID 70 (D): HA 4.410 4.410 4.821 -0.411
RESID 70 (D): CA 55.870 55.870 53.738 2.132
RESID 70 (D): CB 40.970 40.970 42.377 -1.407
RESID 70 (D): H 7.940 7.940 7.857 0.083
RESID 71 (H): N 121.720 121.720 124.229 -2.509
RESID 71 (H): HA 4.700 4.700 4.715 -0.015
RESID 71 (H): CA 57.390 57.390 56.310 1.080
RESID 71 (H): CB 35.340 35.340 32.719 2.621
RESID 71 (H): H 8.000 8.000 8.131 -0.131
RESID 72 (R): N 125.760 125.760 126.057 -0.297
RESID 72 (R): HA 4.290 4.290 5.002 -0.712
RESID 72 (R): CA 54.430 54.430 54.055 0.375
RESID 72 (R): CB 32.310 32.310 31.620 0.690
RESID 72 (R): H 7.230 7.230 8.098 -0.868
RESID 73 (A): N 127.970 127.970 128.834 -0.864
RESID 73 (A): HA 4.630 4.630 4.285 0.345
RESID 73 (A): CA 52.180 52.180 52.787 -0.607
RESID 73 (A): CB 18.900 18.900 20.168 -1.268
RESID 73 (A): H 9.090 9.090 8.209 0.881
RESID 74 (A): N 126.090 126.090 124.857 1.233
RESID 74 (A): HA 4.790 4.790 4.776 0.014
RESID 74 (A): CA 50.970 50.970 50.650 0.320
RESID 74 (A): CB 23.620 23.620 22.007 1.613
RESID 74 (A): H 9.410 9.410 8.305 1.105
RESID 75 (Q): N 123.260 123.260 119.355 3.905
RESID 75 (Q): HA 4.950 4.950 4.615 0.335
RESID 75 (Q): CA 53.550 53.550 53.562 -0.012
RESID 75 (Q): CB 30.050 30.050 31.419 -1.369
RESID 75 (Q): H 8.800 8.800 8.417 0.383
RESID 76 (V): N 125.510 125.510 123.588 1.922
RESID 76 (V): HA 3.300 3.300 3.470 -0.170
RESID 76 (V): CA 63.580 63.580 63.226 0.354
RESID 76 (V): CB 32.490 32.490 29.438 3.052
RESID 76 (V): H 8.550 8.550 7.964 0.586
RESID 77 (G): N 121.850 121.850 116.919 4.931
RESID 77 (G): CA 43.840 43.840 44.032 -0.192
RESID 77 (G): H 10.930 10.930 8.203 2.727
RESID 78 (T): N 115.210 115.210 116.121 -0.911
RESID 78 (T): HA 3.700 3.700 3.976 -0.276
RESID 78 (T): CA 66.440 66.440 67.182 -0.742
RESID 78 (T): CB 68.770 68.770 68.707 0.063
RESID 78 (T): H 8.540 8.540 8.488 0.052
RESID 79 (E): N 119.360 119.360 118.607 0.753
RESID 79 (E): HA 3.960 3.960 4.000 -0.040
RESID 79 (E): CA 59.030 59.030 58.714 0.316
RESID 79 (E): CB 29.060 29.060 28.802 0.258
RESID 79 (E): H 9.110 9.110 8.876 0.234
RESID 80 (H): N 118.380 118.380 116.993 1.387
RESID 80 (H): HA 3.940 3.940 4.249 -0.309
RESID 80 (H): CA 60.420 60.420 58.972 1.448
RESID 80 (H): CB 30.930 30.930 30.264 0.666
RESID 80 (H): H 7.040 7.040 7.542 -0.502
RESID 81 (L): N 114.010 114.010 120.267 -6.257
RESID 81 (L): HA 3.900 3.900 4.073 -0.173
RESID 81 (L): CA 56.680 56.680 57.149 -0.469
RESID 81 (L): CB 40.730 40.730 41.492 -0.762
RESID 81 (L): H 7.850 7.850 8.523 -0.673
RESID 82 (A): N 119.050 119.050 118.895 0.155
RESID 82 (A): HA 4.390 4.390 4.337 0.053
RESID 82 (A): CA 51.200 51.200 51.581 -0.381
RESID 82 (A): CB 19.180 19.180 18.472 0.708
RESID 82 (A): H 6.950 6.950 7.403 -0.453
RESID 83 (A): N 122.500 122.500 122.122 0.378
RESID 83 (A): HA 3.760 3.760 4.098 -0.338
RESID 83 (A): CA 53.350 53.350 51.728 1.622
RESID 83 (A): CB 17.320 17.320 19.464 -2.144
RESID 83 (A): H 7.280 7.280 7.215 0.065
RESID 84 (D): N 118.740 118.740 120.359 -1.619
RESID 84 (D): HA 4.410 4.410 4.700 -0.290
RESID 84 (D): CA 57.640 57.640 56.233 1.407
RESID 84 (D): CB 42.900 42.900 42.062 0.838
RESID 84 (D): H 8.440 8.440 8.376 0.064
RESID 85 (L): N 115.180 115.180 118.391 -3.211
RESID 85 (L): HA 4.180 4.180 4.871 -0.691
RESID 85 (L): CA 55.040 55.040 53.875 1.165
RESID 85 (L): CB 45.170 45.170 44.661 0.509
RESID 85 (L): H 7.280 7.280 8.172 -0.892
RESID 86 (L): N 128.140 128.140 127.597 0.543
RESID 86 (L): HA 4.690 4.690 4.909 -0.219
RESID 86 (L): CA 55.380 55.380 53.834 1.546
RESID 86 (L): CB 42.170 42.170 42.638 -0.468
RESID 86 (L): H 8.780 8.780 9.014 -0.234
RESID 87 (V): N 122.630 122.630 127.179 -4.549
RESID 87 (V): HA 4.630 4.630 4.967 -0.337
RESID 87 (V): CA 59.910 59.910 61.861 -1.951
RESID 87 (V): CB 30.840 30.840 31.846 -1.006
RESID 87 (V): H 9.010 9.010 8.964 0.046
RESID 88 (A): N 129.820 129.820 131.085 -1.265
RESID 88 (A): HA 4.520 4.520 4.929 -0.409
RESID 88 (A): CA 50.780 50.780 51.226 -0.446
RESID 88 (A): CB 20.780 20.780 21.123 -0.343
RESID 88 (A): H 8.590 8.590 9.033 -0.443
RESID 89 (L): N 129.280 129.280 120.109 9.171
RESID 89 (L): HA 4.310 4.310 4.570 -0.260
RESID 89 (L): CA 55.450 55.450 54.719 0.731
RESID 89 (L): CB 38.020 38.020 41.680 -3.660
RESID 89 (L): H 8.570 8.570 8.699 -0.129
RESID 90 (D): N 126.910 126.910 116.425 10.485
RESID 90 (D): HA 4.800 4.800 4.708 0.092
RESID 90 (D): CA 52.950 52.950 53.381 -0.431
RESID 90 (D): CB 43.810 43.810 43.429 0.381
RESID 90 (D): H 11.450 11.450 7.516 3.934
RESID 91 (R): N 116.950 116.950 121.672 -4.722
RESID 91 (R): HA 4.020 4.020 3.948 0.072
RESID 91 (R): CA 58.830 58.830 58.905 -0.075
RESID 91 (R): CB 30.280 30.280 29.763 0.517
RESID 91 (R): H 8.650 8.650 8.695 -0.045
RESID 92 (N): N 120.740 120.740 118.581 2.159
RESID 92 (N): HA 4.380 4.380 4.556 -0.176
RESID 92 (N): CA 56.130 56.130 55.496 0.634
RESID 92 (N): CB 37.620 37.620 38.189 -0.569
RESID 92 (N): H 8.610 8.610 8.211 0.399
RESID 93 (H): N 121.170 121.170 120.325 0.845
RESID 93 (H): HA 4.190 4.190 4.211 -0.021
RESID 93 (H): CA 59.510 59.510 59.260 0.250
RESID 93 (H): CB 31.380 31.380 29.665 1.715
RESID 93 (H): H 7.430 7.430 8.406 -0.976
RESID 94 (A): N 118.270 118.270 121.159 -2.889
RESID 94 (A): HA 3.740 3.740 3.945 -0.205
RESID 94 (A): CA 55.500 55.500 55.482 0.018
RESID 94 (A): CB 17.970 17.970 18.304 -0.334
RESID 94 (A): H 7.190 7.190 8.166 -0.976
RESID 95 (R): N 117.190 117.190 119.299 -2.109
RESID 95 (R): HA 3.910 3.910 4.036 -0.126
RESID 95 (R): CA 59.500 59.500 59.362 0.138
RESID 95 (R): CB 30.230 30.230 30.033 0.197
RESID 95 (R): H 7.600 7.600 7.778 -0.178
RESID 96 (L): N 120.700 120.700 119.624 1.076
RESID 96 (L): HA 4.080 4.080 3.972 0.108
RESID 96 (L): CA 57.900 57.900 57.728 0.172
RESID 96 (L): CB 41.340 41.340 41.722 -0.382
RESID 96 (L): H 7.990 7.990 7.948 0.042
RESID 97 (L): N 118.390 118.390 118.060 0.330
RESID 97 (L): HA 3.910 3.910 3.854 0.056
RESID 97 (L): CA 58.100 58.100 57.935 0.165
RESID 97 (L): CB 41.890 41.890 41.173 0.717
RESID 97 (L): H 8.210 8.210 8.262 -0.052
RESID 98 (R): N 117.470 117.470 118.050 -0.580
RESID 98 (R): HA 4.480 4.480 4.005 0.475
RESID 98 (R): CA 58.360 58.360 59.029 -0.669
RESID 98 (R): CB 28.740 28.740 29.751 -1.011
RESID 98 (R): H 7.740 7.740 7.989 -0.249
RESID 99 (Q): N 121.400 121.400 118.755 2.645
RESID 99 (Q): HA 4.070 4.070 4.184 -0.114
RESID 99 (Q): CA 58.680 58.680 58.187 0.493
RESID 99 (Q): CB 28.320 28.320 28.134 0.186
RESID 99 (Q): H 8.030 8.030 8.059 -0.029
RESID 100 (L): N 118.940 118.940 116.978 1.962
RESID 100 (L): HA 4.260 4.260 4.166 0.094
RESID 100 (L): CA 55.460 55.460 55.327 0.133
RESID 100 (L): CB 42.240 42.240 42.099 0.141
RESID 100 (L): H 7.780 7.780 7.749 0.031
RESID 101 (G): N 105.740 105.740 104.446 1.294
RESID 101 (G): CA 45.030 45.030 44.727 0.302
RESID 101 (G): H 7.700 7.700 7.598 0.102
RESID 102 (V): N 122.330 122.330 119.509 2.821
RESID 102 (V): HA 3.630 3.630 3.970 -0.340
RESID 102 (V): CA 63.600 63.600 62.414 1.186
RESID 102 (V): CB 31.490 31.490 33.041 -1.551
RESID 102 (V): H 7.520 7.520 7.655 -0.135
RESID 103 (E): N 128.990 128.990 113.973 15.017
RESID 103 (E): HA 4.170 4.170 4.399 -0.229
RESID 103 (E): CA 56.920 56.920 55.416 1.504
RESID 103 (E): CB 28.950 28.950 32.511 -3.561
RESID 103 (E): H 9.210 9.210 7.902 1.308
RESID 104 (A): N 124.410 124.410 122.394 2.016
RESID 104 (A): HA 3.760 3.760 4.359 -0.599
RESID 104 (A): CA 55.640 55.640 54.869 0.771
RESID 104 (A): CB 18.140 18.140 18.744 -0.604
RESID 104 (A): H 8.500 8.500 8.657 -0.157
RESID 105 (A): N 115.110 115.110 120.136 -5.026
RESID 105 (A): HA 4.130 4.130 4.149 -0.019
RESID 105 (A): CA 54.040 54.040 54.704 -0.664
RESID 105 (A): CB 19.060 19.060 18.552 0.508
RESID 105 (A): H 8.270 8.270 8.312 -0.042
RESID 106 (R): N 115.080 115.080 114.600 0.480
RESID 106 (R): HA 4.460 4.460 4.752 -0.292
RESID 106 (R): CA 56.510 56.510 56.889 -0.379
RESID 106 (R): CB 32.370 32.370 31.509 0.862
RESID 106 (R): H 7.740 7.740 7.600 0.140
RESID 107 (V): N 118.170 118.170 121.884 -3.714
RESID 107 (V): HA 5.070 5.070 4.350 0.720
RESID 107 (V): CA 60.640 60.640 62.169 -1.529
RESID 107 (V): CB 33.600 33.600 32.085 1.515
RESID 107 (V): H 7.290 7.290 8.365 -1.075
RESID 108 (R): N 124.250 124.250 128.225 -3.975
RESID 108 (R): HA 4.620 4.620 4.601 0.019
RESID 108 (R): CA 51.890 51.890 53.273 -1.383
RESID 108 (R): CB 34.980 34.980 34.140 0.840
RESID 108 (R): H 8.420 8.420 9.209 -0.789
RESID 109 (M): N 119.570 119.570 122.118 -2.548
RESID 109 (M): HA 4.960 4.960 4.961 -0.001
RESID 109 (M): CA 53.820 53.820 54.483 -0.663
RESID 109 (M): CB 30.680 30.680 32.078 -1.398
RESID 109 (M): H 8.890 8.890 8.531 0.359
RESID 110 (L): N 128.660 128.660 127.303 1.357
RESID 110 (L): HA 3.960 3.960 4.273 -0.313
RESID 110 (L): CA 59.600 59.600 58.966 0.634
RESID 110 (L): CB 41.080 41.080 41.918 -0.838
RESID 110 (L): H 9.200 9.200 9.009 0.191
RESID 111 (R): N 111.910 111.910 116.380 -4.470
RESID 111 (R): HA 3.950 3.950 4.074 -0.124
RESID 111 (R): CA 59.920 59.920 58.822 1.098
RESID 111 (R): CB 28.500 28.500 29.692 -1.192
RESID 111 (R): H 8.930 8.930 8.680 0.250
RESID 112 (S): N 114.800 114.800 115.156 -0.356
RESID 112 (S): HA 4.290 4.290 4.302 -0.012
RESID 112 (S): CA 60.880 60.880 59.715 1.165
RESID 112 (S): CB 63.190 63.190 62.629 0.561
RESID 112 (S): H 7.680 7.680 7.736 -0.056
RESID 113 (F): N 119.260 119.260 118.578 0.682
RESID 113 (F): HA 4.350 4.350 4.440 -0.090
RESID 113 (F): CA 59.930 59.930 59.238 0.692
RESID 113 (F): CB 39.720 39.720 39.778 -0.058
RESID 113 (F): H 7.600 7.600 7.652 -0.052
RESID 114 (D): N 121.170 121.170 121.447 -0.277
RESID 114 (D): HA 5.020 5.020 4.958 0.062
RESID 114 (D): CA 51.100 51.100 52.331 -1.231
RESID 114 (D): CB 42.510 42.510 42.013 0.497
RESID 114 (D): H 7.430 7.430 7.492 -0.062
RESID 115 (P): HA 4.490 4.490 4.414 0.076
RESID 115 (P): CA 64.350 64.350 64.285 0.065
RESID 115 (P): CB 32.270 32.270 32.246 0.024
RESID 116 (R): N 117.910 117.910 117.883 0.027
RESID 116 (R): HA 4.270 4.270 4.400 -0.130
RESID 116 (R): CA 56.450 56.450 55.668 0.782
RESID 116 (R): CB 29.960 29.960 30.462 -0.502
RESID 116 (R): H 8.580 8.580 8.014 0.566
RESID 117 (S): N 116.130 116.130 116.240 -0.110
RESID 117 (S): HA 3.980 3.980 4.344 -0.364
RESID 117 (S): CA 59.790 59.790 58.989 0.801
RESID 117 (S): CB 63.760 63.760 62.679 1.081
RESID 117 (S): H 7.950 7.950 7.406 0.544
RESID 118 (G): N 110.080 110.080 113.746 -3.666
RESID 118 (G): CA 45.370 45.370 46.494 -1.124
RESID 118 (G): H 8.150 8.150 8.402 -0.252
RESID 119 (T): HA 4.020 4.020 4.500 -0.480
RESID 119 (T): CA 63.290 63.290 60.130 3.160
RESID 119 (T): CB 69.140 69.140 70.882 -1.742
RESID 120 (H): HA 4.570 4.570 4.313 0.257
RESID 120 (H): CA 56.010 56.010 55.724 0.286
RESID 120 (H): CB 30.990 30.990 30.241 0.749
RESID 121 (A): N 125.880 125.880 127.911 -2.031
RESID 121 (A): HA 4.340 4.340 4.384 -0.044
RESID 121 (A): CA 51.510 51.510 51.207 0.303
RESID 121 (A): CB 18.600 18.600 18.806 -0.206
RESID 121 (A): H 7.980 7.980 8.762 -0.782
RESID 122 (L): N 119.810 119.810 121.606 -1.796
RESID 122 (L): HA 4.280 4.280 4.466 -0.186
RESID 122 (L): CA 54.490 54.490 54.132 0.358
RESID 122 (L): CB 43.700 43.700 40.938 2.762
RESID 122 (L): H 7.810 7.810 8.102 -0.292
RESID 123 (D): N 119.050 119.050 115.576 3.474
RESID 123 (D): HA 4.570 4.570 4.644 -0.074
RESID 123 (D): CA 55.320 55.320 53.560 1.760
RESID 123 (D): CB 42.670 42.670 43.276 -0.606
RESID 123 (D): H 8.270 8.270 7.621 0.649
RESID 124 (V): N 121.970 121.970 119.808 2.162
RESID 124 (V): HA 4.260 4.260 4.287 -0.027
RESID 124 (V): CA 62.310 62.310 61.233 1.077
RESID 124 (V): CB 30.780 30.780 33.647 -2.866
RESID 124 (V): H 7.930 7.930 7.925 0.005
RESID 125 (E): N 129.490 129.490 125.034 4.456
RESID 125 (E): HA 4.080 4.080 4.093 -0.013
RESID 125 (E): CA 57.010 57.010 56.338 0.672
RESID 125 (E): CB 29.800 29.800 30.395 -0.595
RESID 125 (E): H 9.100 9.100 8.578 0.522
RESID 126 (D): N 122.300 122.300 119.323 2.977
RESID 126 (D): HA 4.110 4.110 4.833 -0.723
RESID 126 (D): CA 51.720 51.720 51.688 0.033
RESID 126 (D): CB 42.520 42.520 42.321 0.199
RESID 126 (D): H 8.630 8.630 8.237 0.393
RESID 127 (P): HA 4.550 4.550 4.395 0.155
RESID 127 (P): CA 62.600 62.600 63.459 -0.859
RESID 127 (P): CB 30.980 30.980 32.791 -1.811
RESID 128 (Y): N 122.380 122.380 118.706 3.674
RESID 128 (Y): HA 3.800 3.800 4.455 -0.654
RESID 128 (Y): CA 63.120 63.120 58.962 4.158
RESID 128 (Y): CB 39.390 39.390 41.373 -1.983
RESID 128 (Y): H 8.670 8.670 8.631 0.039
RESID 129 (Y): N 116.300 116.300 113.851 2.449
RESID 129 (Y): HA 4.490 4.490 4.809 -0.319
RESID 129 (Y): CA 58.480 58.480 57.229 1.251
RESID 129 (Y): CB 36.660 36.660 39.712 -3.052
RESID 129 (Y): H 8.680 8.680 8.107 0.573
RESID 130 (G): N 110.870 110.870 110.023 0.847
RESID 130 (G): CA 44.080 44.080 44.954 -0.874
RESID 130 (G): H 8.060 8.060 8.275 -0.215
RESID 131 (D): N 121.590 121.590 119.454 2.136
RESID 131 (D): HA 5.070 5.070 4.889 0.181
RESID 131 (D): CA 52.000 52.000 52.445 -0.445
RESID 131 (D): CB 43.600 43.600 42.849 0.750
RESID 131 (D): H 9.290 9.290 8.248 1.042
RESID 132 (H): HA 4.110 4.110 3.111 0.999
RESID 132 (H): CA 61.570 61.570 59.704 1.866
RESID 132 (H): CB 30.480 30.480 30.072 0.408
RESID 133 (S): N 115.370 115.370 113.298 2.072
RESID 133 (S): HA 4.180 4.180 4.004 0.176
RESID 133 (S): CA 62.070 62.070 61.156 0.914
RESID 133 (S): CB 62.160 62.160 62.691 -0.531
RESID 133 (S): H 8.420 8.420 8.425 -0.005
RESID 134 (D): N 123.360 123.360 122.164 1.196
RESID 134 (D): HA 4.530 4.530 4.440 0.090
RESID 134 (D): CA 58.040 58.040 57.274 0.766
RESID 134 (D): CB 40.810 40.810 40.852 -0.042
RESID 134 (D): H 7.980 7.980 8.164 -0.184
RESID 135 (F): N 118.940 118.940 117.041 1.899
RESID 135 (F): HA 3.800 3.800 4.424 -0.624
RESID 135 (F): CA 62.820 62.820 59.350 3.470
RESID 135 (F): CB 39.350 39.350 37.553 1.797
RESID 135 (F): H 7.850 7.850 7.433 0.417
RESID 136 (E): N 121.410 121.410 120.667 0.743
RESID 136 (E): HA 4.180 4.180 4.211 -0.031
RESID 136 (E): CA 59.500 59.500 59.170 0.329
RESID 136 (E): CB 28.990 28.990 29.254 -0.264
RESID 136 (E): H 8.150 8.150 7.829 0.321
RESID 137 (E): N 121.530 121.530 121.134 0.396
RESID 137 (E): HA 4.290 4.290 4.123 0.167
RESID 137 (E): CA 59.400 59.400 59.621 -0.221
RESID 137 (E): CB 28.890 28.890 29.462 -0.572
RESID 137 (E): H 7.870 7.870 8.064 -0.194
RESID 138 (V): N 119.930 119.930 119.561 0.369
RESID 138 (V): HA 3.480 3.480 3.599 -0.119
RESID 138 (V): CA 67.080 67.080 66.380 0.700
RESID 138 (V): CB 31.350 31.350 31.600 -0.250
RESID 138 (V): H 7.770 7.770 7.554 0.216
RESID 139 (F): N 119.130 119.130 120.898 -1.768
RESID 139 (F): HA 3.560 3.560 4.100 -0.540
RESID 139 (F): CA 62.680 62.680 61.592 1.088
RESID 139 (F): CB 39.170 39.170 39.014 0.156
RESID 139 (F): H 8.050 8.050 7.736 0.314
RESID 140 (A): N 121.040 121.040 121.771 -0.731
RESID 140 (A): HA 3.990 3.990 4.189 -0.199
RESID 140 (A): CA 55.120 55.120 55.307 -0.187
RESID 140 (A): CB 18.300 18.300 18.077 0.223
RESID 140 (A): H 8.010 8.010 7.878 0.132
RESID 141 (V): N 118.550 118.550 119.045 -0.495
RESID 141 (V): HA 3.810 3.810 3.566 0.244
RESID 141 (V): CA 65.600 65.600 67.086 -1.486
RESID 141 (V): CB 31.450 31.450 31.497 -0.047
RESID 141 (V): H 8.300 8.300 7.732 0.568
RESID 142 (I): N 121.410 121.410 119.146 2.264
RESID 142 (I): HA 3.390 3.390 3.432 -0.042
RESID 142 (I): CA 66.050 66.050 65.345 0.705
RESID 142 (I): CB 37.310 37.310 37.681 -0.371
RESID 142 (I): H 8.150 8.150 7.841 0.309
RESID 143 (E): N 119.630 119.630 119.138 0.492
RESID 143 (E): HA 3.540 3.540 3.785 -0.245
RESID 143 (E): CA 59.760 59.760 59.180 0.580
RESID 143 (E): CB 29.730 29.730 28.984 0.746
RESID 143 (E): H 8.640 8.640 8.099 0.541
RESID 144 (S): N 110.920 110.920 114.025 -3.105
RESID 144 (S): HA 4.230 4.230 4.241 -0.011
RESID 144 (S): CA 60.810 60.810 60.693 0.117
RESID 144 (S): CB 63.610 63.610 63.456 0.154
RESID 144 (S): H 7.640 7.640 7.685 -0.045
RESID 145 (A): N 123.110 123.110 124.289 -1.179
RESID 145 (A): HA 4.120 4.120 4.345 -0.225
RESID 145 (A): CA 53.400 53.400 54.076 -0.676
RESID 145 (A): CB 20.880 20.880 18.379 2.501
RESID 145 (A): H 7.500 7.500 7.639 -0.139
RESID 146 (L): N 114.220 114.220 119.813 -5.593
RESID 146 (L): HA 3.940 3.940 3.855 0.085
RESID 146 (L): CA 59.050 59.050 59.539 -0.490
RESID 146 (L): CB 39.460 39.460 39.404 0.056
RESID 146 (L): H 7.410 7.410 8.124 -0.714
RESID 147 (P): HA 4.450 4.450 4.948 -0.498
RESID 147 (P): CA 67.840 67.840 64.582 3.258
RESID 147 (P): CB 31.220 31.220 31.361 -0.141
RESID 148 (G): N 102.590 102.590 106.284 -3.694
RESID 148 (G): CA 47.260 47.260 45.254 2.006
RESID 148 (G): H 7.960 7.960 7.774 0.186
RESID 149 (L): N 128.060 128.060 124.170 3.890
RESID 149 (L): HA 3.630 3.630 3.254 0.376
RESID 149 (L): CA 57.350 57.350 57.271 0.079
RESID 149 (L): CB 41.200 41.200 41.419 -0.219
RESID 149 (L): H 7.620 7.620 8.246 -0.626
RESID 150 (H): N 120.730 120.730 117.837 2.893
RESID 150 (H): HA 4.170 4.170 4.022 0.148
RESID 150 (H): CA 62.380 62.380 59.669 2.711
RESID 150 (H): CB 30.510 30.510 28.832 1.678
RESID 150 (H): H 8.430 8.430 8.500 -0.070
RESID 151 (D): N 118.170 118.170 120.501 -2.331
RESID 151 (D): HA 4.420 4.420 4.051 0.369
RESID 151 (D): CA 57.810 57.810 57.823 -0.013
RESID 151 (D): CB 40.030 40.030 40.322 -0.292
RESID 151 (D): H 7.820 7.820 7.601 0.219
RESID 152 (W): N 122.780 122.780 122.026 0.754
RESID 152 (W): HA 4.110 4.110 4.647 -0.537
RESID 152 (W): CA 62.610 62.610 60.543 2.067
RESID 152 (W): CB 29.790 29.790 30.141 -0.351
RESID 152 (W): H 7.900 7.900 7.583 0.317
RESID 153 (V): N 119.460 119.460 117.811 1.649
RESID 153 (V): HA 3.350 3.350 3.931 -0.581
RESID 153 (V): CA 66.980 66.980 66.100 0.880
RESID 153 (V): CB 31.900 31.900 31.015 0.885
RESID 153 (V): H 8.560 8.560 8.644 -0.084
RESID 154 (D): N 120.500 120.500 121.798 -1.298
RESID 154 (D): HA 4.200 4.200 4.348 -0.148
RESID 154 (D): CA 57.570 57.570 58.128 -0.558
RESID 154 (D): CB 39.860 39.860 40.465 -0.605
RESID 154 (D): H 8.530 8.530 8.831 -0.301
RESID 155 (E): N 120.090 120.090 119.701 0.389
RESID 155 (E): HA 3.930 3.930 3.896 0.034
RESID 155 (E): CA 59.160 59.160 59.318 -0.158
RESID 155 (E): CB 29.290 29.290 29.281 0.009
RESID 155 (E): H 7.870 7.870 8.501 -0.631
RESID 156 (R): N 119.230 119.230 119.055 0.175
RESID 156 (R): HA 3.810 3.810 4.015 -0.205
RESID 156 (R): CA 56.990 56.990 57.245 -0.255
RESID 156 (R): CB 29.110 29.110 29.359 -0.249
RESID 156 (R): H 7.660 7.660 7.895 -0.235
RESID 157 (L): N 118.790 118.790 116.476 2.314
RESID 157 (L): HA 4.100 4.100 4.174 -0.074
RESID 157 (L): CA 56.680 56.680 57.077 -0.397
RESID 157 (L): CB 41.690 41.690 41.004 0.686
RESID 157 (L): H 8.470 8.470 8.293 0.177
RESID 158 (A): N 120.760 120.760 122.073 -1.313
RESID 158 (A): HA 4.190 4.190 4.155 0.035
RESID 158 (A): CA 53.280 53.280 54.216 -0.936
RESID 158 (A): CB 18.390 18.390 19.471 -1.081
RESID 158 (A): H 7.490 7.490 7.843 -0.353
RESID 159 (R): N 117.810 117.810 115.537 2.273
RESID 159 (R): HA 4.210 4.210 4.195 0.015
RESID 159 (R): CA 56.780 56.780 56.532 0.248
RESID 159 (R): CB 30.530 30.530 29.827 0.703
RESID 159 (R): H 7.650 7.650 7.974 -0.324
RESID 160 (N): N 118.560 118.560 120.367 -1.807
RESID 160 (N): HA 4.740 4.740 4.600 0.140
RESID 160 (N): CA 53.250 53.250 52.107 1.143
RESID 160 (N): CB 39.170 39.170 36.629 2.541
RESID 160 (N): H 8.100 8.100 8.223 -0.123
RESID 161 (G): N 108.900 108.900 108.770 0.130
RESID 161 (G): CA 44.730 44.730 42.947 1.783
RESID 161 (G): H 7.980 7.980 7.638 0.342
RESID 162 (P): HA 4.460 4.460 4.568 -0.108
RESID 162 (P): CA 63.450 63.450 63.525 -0.075
RESID 162 (P): CB 32.200 32.200 31.005 1.195
N HA C CA CB H
RESID 2 (S): 1.074 -0.056 ----- 0.006 -0.565 0.307
RESID 3 (D): 2.203 0.189 ----- -0.012 0.893 -0.161
RESID 4 (P): ----- -0.020 ----- 0.160 -0.711 -----
RESID 5 (L): 3.399 0.051 ----- 0.288 1.569 -0.534
RESID 6 (H): 9.062 0.949 ----- -2.351 0.519 1.373
RESID 7 (V): 1.129 -0.544 ----- 0.150 1.685 -0.146
RESID 8 (T): -1.131 0.529 ----- -0.851 0.776 -0.906
RESID 9 (F): -3.327 0.128 ----- 0.315 3.242 0.110
RESID 10 (V): -1.504 0.063 ----- -0.664 1.813 -0.412
RESID 11 (C): -0.365 -1.110 ----- 1.331 -0.882 -0.639
RESID 12 (T): ----- 1.185 ----- 2.248 2.054 -----
RESID 13 (G): ----- ----- ----- -0.522 ----- -----
RESID 14 (N): 3.505 -0.338 ----- 0.061 4.445 1.152
RESID 15 (I): -8.263 -0.015 ----- 2.225 2.800 -0.617
RESID 16 (C): -5.075 0.501 ----- 0.508 0.559 -0.471
RESID 18 (S): 7.513 -0.367 ----- -0.747 3.528 3.828
RESID 19 (P): ----- -0.115 ----- 0.066 -2.184 -----
RESID 20 (M): -5.781 -0.150 ----- 0.387 0.897 -1.356
RESID 21 (A): -1.827 -0.415 ----- 0.710 -0.992 -0.830
RESID 22 (E): -3.198 -0.406 ----- -0.134 -0.015 0.148
RESID 23 (K): -1.925 -0.174 ----- -0.218 -1.639 0.507
RESID 24 (M): -4.806 0.543 ----- -0.978 3.030 0.015
RESID 25 (F): 2.988 -0.116 ----- 0.230 1.795 0.884
RESID 26 (A): -4.707 0.148 ----- 0.887 0.538 1.559
RESID 27 (Q): -0.766 -0.004 ----- 0.721 0.477 -0.112
RESID 28 (Q): -2.288 0.078 ----- 0.419 -0.660 0.633
RESID 29 (L): -1.213 -0.089 ----- -0.113 0.462 0.099
RESID 30 (R): 3.628 -0.067 ----- 0.643 0.009 0.074
RESID 31 (H): 1.272 0.116 ----- -0.619 0.470 0.038
RESID 32 (R): -1.547 0.124 ----- -0.020 -0.286 -0.243
RESID 33 (G): -2.304 ----- ----- 0.996 ----- -0.385
RESID 34 (L): 2.899 -0.163 ----- 0.394 0.647 -0.501
RESID 35 (G): -0.611 ----- ----- -0.634 ----- 0.784
RESID 36 (D): -3.526 0.134 ----- -1.222 0.127 0.021
RESID 37 (A): 1.539 0.005 ----- -0.195 0.371 -0.311
RESID 38 (V): -0.975 0.215 ----- -0.108 0.761 -1.002
RESID 39 (R): 1.529 -0.054 ----- 1.440 1.163 1.277
RESID 40 (V): 1.713 0.807 ----- -0.829 -1.014 0.222
RESID 41 (T): -1.859 -0.124 ----- 0.477 2.101 -0.346
RESID 42 (S): -3.536 0.708 ----- 0.355 -0.606 -0.378
RESID 43 (A): -0.750 -0.872 ----- -0.604 -1.019 -0.360
RESID 44 (G): -2.003 ----- ----- -1.743 ----- 0.570
RESID 45 (T): -2.297 -0.054 ----- 0.307 -0.795 0.662
RESID 46 (G): 2.104 ----- ----- -0.146 ----- 0.606
RESID 47 (N): -4.280 0.115 ----- -2.532 2.068 -0.144
RESID 48 (W): -3.913 -0.479 ----- 0.591 -0.532 -1.760
RESID 49 (H): -3.197 0.046 ----- -1.613 1.441 0.144
RESID 50 (V): -0.769 -0.518 ----- 0.812 -0.419 -0.688
RESID 51 (G): -0.326 ----- ----- -0.434 ----- -0.122
RESID 52 (S): 0.974 -0.098 ----- 1.752 -0.340 0.392
RESID 53 (C): 0.298 -0.497 ----- 1.357 -3.187 -0.241
RESID 54 (A): -5.285 -0.141 ----- -0.102 -2.742 -0.068
RESID 55 (D): -1.405 -0.103 ----- 0.413 3.001 -0.089
RESID 56 (E): 1.182 0.211 ----- 0.382 0.165 0.430
RESID 57 (R): 2.573 0.168 ----- -0.489 -2.303 -0.041
RESID 58 (A): -0.834 -0.007 ----- 0.282 0.292 -0.842
RESID 59 (A): -2.576 -0.079 ----- -0.078 -0.266 0.358
RESID 60 (G): -2.492 ----- ----- 0.207 ----- -0.001
RESID 61 (V): 2.872 0.123 ----- 1.243 0.424 -0.235
RESID 62 (L): -0.679 -0.228 ----- 0.687 0.130 -0.351
RESID 63 (R): 0.191 -0.074 ----- 0.530 0.817 0.251
RESID 64 (A): 0.767 -0.042 ----- 0.426 -0.186 0.317
RESID 65 (H): -1.757 0.006 ----- -0.738 0.570 -0.424
RESID 66 (G): 1.230 ----- ----- 1.140 ----- 0.352
RESID 67 (Y): -1.401 -0.053 ----- 0.914 0.853 0.008
RESID 68 (P): ----- 0.055 ----- -0.332 0.393 -----
RESID 69 (T): -7.196 -0.149 ----- 0.495 1.148 -0.226
RESID 70 (D): 0.504 -0.411 ----- 2.132 -1.407 0.083
RESID 71 (H): -2.509 -0.015 ----- 1.080 2.621 -0.131
RESID 72 (R): -0.297 -0.712 ----- 0.375 0.690 -0.868
RESID 73 (A): -0.864 0.345 ----- -0.607 -1.268 0.881
RESID 74 (A): 1.233 0.014 ----- 0.320 1.613 1.105
RESID 75 (Q): 3.905 0.335 ----- -0.012 -1.369 0.383
RESID 76 (V): 1.922 -0.170 ----- 0.354 3.052 0.586
RESID 77 (G): 4.931 ----- ----- -0.192 ----- 2.727
RESID 78 (T): -0.911 -0.276 ----- -0.742 0.063 0.052
RESID 79 (E): 0.753 -0.040 ----- 0.316 0.258 0.234
RESID 80 (H): 1.387 -0.309 ----- 1.448 0.666 -0.502
RESID 81 (L): -6.257 -0.173 ----- -0.469 -0.762 -0.673
RESID 82 (A): 0.155 0.053 ----- -0.381 0.708 -0.453
RESID 83 (A): 0.378 -0.338 ----- 1.622 -2.144 0.065
RESID 84 (D): -1.619 -0.290 ----- 1.407 0.838 0.064
RESID 85 (L): -3.211 -0.691 ----- 1.165 0.509 -0.892
RESID 86 (L): 0.543 -0.219 ----- 1.546 -0.468 -0.234
RESID 87 (V): -4.549 -0.337 ----- -1.951 -1.006 0.046
RESID 88 (A): -1.265 -0.409 ----- -0.446 -0.343 -0.443
RESID 89 (L): 9.171 -0.260 ----- 0.731 -3.660 -0.129
RESID 90 (D): 10.485 0.092 ----- -0.431 0.381 3.934
RESID 91 (R): -4.722 0.072 ----- -0.075 0.517 -0.045
RESID 92 (N): 2.159 -0.176 ----- 0.634 -0.569 0.399
RESID 93 (H): 0.845 -0.021 ----- 0.250 1.715 -0.976
RESID 94 (A): -2.889 -0.205 ----- 0.018 -0.334 -0.976
RESID 95 (R): -2.109 -0.126 ----- 0.138 0.197 -0.178
RESID 96 (L): 1.076 0.108 ----- 0.172 -0.382 0.042
RESID 97 (L): 0.330 0.056 ----- 0.165 0.717 -0.052
RESID 98 (R): -0.580 0.475 ----- -0.669 -1.011 -0.249
RESID 99 (Q): 2.645 -0.114 ----- 0.493 0.186 -0.029
RESID 100 (L): 1.962 0.094 ----- 0.133 0.141 0.031
RESID 101 (G): 1.294 ----- ----- 0.302 ----- 0.102
RESID 102 (V): 2.821 -0.340 ----- 1.186 -1.551 -0.135
RESID 103 (E): 15.017 -0.229 ----- 1.504 -3.561 1.308
RESID 104 (A): 2.016 -0.599 ----- 0.771 -0.604 -0.157
RESID 105 (A): -5.026 -0.019 ----- -0.664 0.508 -0.042
RESID 106 (R): 0.480 -0.292 ----- -0.379 0.862 0.140
RESID 107 (V): -3.714 0.720 ----- -1.529 1.515 -1.075
RESID 108 (R): -3.975 0.019 ----- -1.383 0.840 -0.789
RESID 109 (M): -2.548 -0.001 ----- -0.663 -1.398 0.359
RESID 110 (L): 1.357 -0.313 ----- 0.634 -0.838 0.191
RESID 111 (R): -4.470 -0.124 ----- 1.098 -1.192 0.250
RESID 112 (S): -0.356 -0.012 ----- 1.165 0.561 -0.056
RESID 113 (F): 0.682 -0.090 ----- 0.692 -0.058 -0.052
RESID 114 (D): -0.277 0.062 ----- -1.231 0.497 -0.062
RESID 115 (P): ----- 0.076 ----- 0.065 0.024 -----
RESID 116 (R): 0.027 -0.130 ----- 0.782 -0.502 0.566
RESID 117 (S): -0.110 -0.364 ----- 0.801 1.081 0.544
RESID 118 (G): -3.666 ----- ----- -1.124 ----- -0.252
RESID 119 (T): ----- -0.480 ----- 3.160 -1.742 -----
RESID 120 (H): ----- 0.257 ----- 0.286 0.749 -----
RESID 121 (A): -2.031 -0.044 ----- 0.303 -0.206 -0.782
RESID 122 (L): -1.796 -0.186 ----- 0.358 2.762 -0.292
RESID 123 (D): 3.474 -0.074 ----- 1.760 -0.606 0.649
RESID 124 (V): 2.162 -0.027 ----- 1.077 -2.866 0.005
RESID 125 (E): 4.456 -0.013 ----- 0.672 -0.595 0.522
RESID 126 (D): 2.977 -0.723 ----- 0.033 0.199 0.393
RESID 127 (P): ----- 0.155 ----- -0.859 -1.811 -----
RESID 128 (Y): 3.674 -0.654 ----- 4.158 -1.983 0.039
RESID 129 (Y): 2.449 -0.319 ----- 1.251 -3.052 0.573
RESID 130 (G): 0.847 ----- ----- -0.874 ----- -0.215
RESID 131 (D): 2.136 0.181 ----- -0.445 0.750 1.042
RESID 132 (H): ----- 0.999 ----- 1.866 0.408 -----
RESID 133 (S): 2.072 0.176 ----- 0.914 -0.531 -0.005
RESID 134 (D): 1.196 0.090 ----- 0.766 -0.042 -0.184
RESID 135 (F): 1.899 -0.624 ----- 3.470 1.797 0.417
RESID 136 (E): 0.743 -0.031 ----- 0.329 -0.264 0.321
RESID 137 (E): 0.396 0.167 ----- -0.221 -0.572 -0.194
RESID 138 (V): 0.369 -0.119 ----- 0.700 -0.250 0.216
RESID 139 (F): -1.768 -0.540 ----- 1.088 0.156 0.314
RESID 140 (A): -0.731 -0.199 ----- -0.187 0.223 0.132
RESID 141 (V): -0.495 0.244 ----- -1.486 -0.047 0.568
RESID 142 (I): 2.264 -0.042 ----- 0.705 -0.371 0.309
RESID 143 (E): 0.492 -0.245 ----- 0.580 0.746 0.541
RESID 144 (S): -3.105 -0.011 ----- 0.117 0.154 -0.045
RESID 145 (A): -1.179 -0.225 ----- -0.676 2.501 -0.139
RESID 146 (L): -5.593 0.085 ----- -0.490 0.056 -0.714
RESID 147 (P): ----- -0.498 ----- 3.258 -0.141 -----
RESID 148 (G): -3.694 ----- ----- 2.006 ----- 0.186
RESID 149 (L): 3.890 0.376 ----- 0.079 -0.219 -0.626
RESID 150 (H): 2.893 0.148 ----- 2.711 1.678 -0.070
RESID 151 (D): -2.331 0.369 ----- -0.013 -0.292 0.219
RESID 152 (W): 0.754 -0.537 ----- 2.067 -0.351 0.317
RESID 153 (V): 1.649 -0.581 ----- 0.880 0.885 -0.084
RESID 154 (D): -1.298 -0.148 ----- -0.558 -0.605 -0.301
RESID 155 (E): 0.389 0.034 ----- -0.158 0.009 -0.631
RESID 156 (R): 0.175 -0.205 ----- -0.255 -0.249 -0.235
RESID 157 (L): 2.314 -0.074 ----- -0.397 0.686 0.177
RESID 158 (A): -1.313 0.035 ----- -0.936 -1.081 -0.353
RESID 159 (R): 2.273 0.015 ----- 0.248 0.703 -0.324
RESID 160 (N): -1.807 0.140 ----- 1.143 2.541 -0.123
RESID 161 (G): 0.130 ----- ----- 1.783 ----- 0.342
RESID 162 (P): ----- -0.108 ----- -0.075 1.195 -----
DATA CS_STAT_INFO N RMS: 3.239 ppm Count: 149 Average Difference: 0.081 +/- 3.249 ppm
DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 175 Average Difference: 0.033 +/- 0.391 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 161 Average Difference: -0.295 +/- 1.041 ppm
DATA CS_STAT_INFO CB RMS: 1.388 ppm Count: 147 Average Difference: -0.160 +/- 1.383 ppm
DATA CS_STAT_INFO HN RMS: 0.727 ppm Count: 149 Average Difference: -0.059 +/- 0.728 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 117.918 1.932
RESID 1 (M): HA 4.500 4.500 4.162 0.338
RESID 1 (M): CA 55.450 55.450 56.012 -0.562
RESID 1 (M): CB 33.170 33.170 31.532 1.638
RESID 1 (M): H 8.140 8.140 8.394 -0.254
RESID 2 (S): N 117.000 117.000 112.755 4.245
RESID 2 (S): HA 4.430 4.430 4.803 -0.373
RESID 2 (S): CA 58.320 58.320 57.057 1.263
RESID 2 (S): CB 63.990 63.990 64.945 -0.955
RESID 2 (S): H 8.340 8.340 7.605 0.735
RESID 3 (D): N 123.200 123.200 123.084 0.116
RESID 3 (D): HA 4.860 4.860 4.790 0.070
RESID 3 (D): CA 52.880 52.880 53.211 -0.331
RESID 3 (D): CB 40.800 40.800 40.703 0.097
RESID 3 (D): H 8.260 8.260 8.353 -0.093
RESID 4 (P): HA 4.400 4.400 4.338 0.062
RESID 4 (P): CA 62.820 62.820 62.426 0.394
RESID 4 (P): CB 31.910 31.910 32.740 -0.830
RESID 5 (L): N 123.160 123.160 119.554 3.606
RESID 5 (L): HA 4.390 4.390 4.359 0.031
RESID 5 (L): CA 55.280 55.280 54.976 0.304
RESID 5 (L): CB 44.350 44.350 42.803 1.547
RESID 5 (L): H 7.670 7.670 7.994 -0.324
RESID 6 (H): N 127.160 127.160 118.926 8.234
RESID 6 (H): HA 6.030 6.030 5.152 0.878
RESID 6 (H): CA 52.900 52.900 54.978 -2.078
RESID 6 (H): CB 32.130 32.130 31.388 0.742
RESID 6 (H): H 10.080 10.080 8.729 1.351
RESID 7 (V): N 128.620 128.620 126.753 1.867
RESID 7 (V): HA 4.500 4.500 4.601 -0.101
RESID 7 (V): CA 60.800 60.800 61.311 -0.511
RESID 7 (V): CB 34.800 34.800 31.062 3.738
RESID 7 (V): H 8.930 8.930 8.568 0.362
RESID 8 (T): N 121.530 121.530 122.764 -1.234
RESID 8 (T): HA 5.270 5.270 4.607 0.663
RESID 8 (T): CA 58.520 58.520 58.993 -0.473
RESID 8 (T): CB 70.750 70.750 69.270 1.480
RESID 8 (T): H 7.970 7.970 9.060 -1.090
RESID 9 (F): N 125.360 125.360 128.228 -2.868
RESID 9 (F): HA 5.210 5.210 5.002 0.208
RESID 9 (F): CA 56.310 56.310 55.988 0.322
RESID 9 (F): CB 42.830 42.830 39.373 3.457
RESID 9 (F): H 8.180 8.180 8.354 -0.174
RESID 10 (V): N 121.120 121.120 123.364 -2.244
RESID 10 (V): HA 5.360 5.360 5.397 -0.037
RESID 10 (V): CA 60.420 60.420 61.360 -0.940
RESID 10 (V): CB 35.550 35.550 33.118 2.432
RESID 10 (V): H 8.710 8.710 9.289 -0.579
RESID 11 (C): N 123.270 123.270 126.012 -2.742
RESID 11 (C): HA 3.260 3.260 4.440 -1.180
RESID 11 (C): CA 57.630 57.630 56.061 1.569
RESID 11 (C): CB 30.350 30.350 31.380 -1.030
RESID 11 (C): H 7.940 7.940 8.539 -0.599
RESID 12 (T): HA 5.010 5.010 4.171 0.839
RESID 12 (T): CA 64.870 64.870 63.504 1.366
RESID 12 (T): CB 69.180 69.180 66.747 2.433
RESID 13 (G): CA 44.960 44.960 45.156 -0.196
RESID 14 (N): N 119.960 119.960 116.559 3.401
RESID 14 (N): HA 3.930 3.930 4.392 -0.462
RESID 14 (N): CA 54.870 54.870 53.997 0.873
RESID 14 (N): CB 40.670 40.670 37.378 3.292
RESID 14 (N): H 9.280 9.280 8.593 0.687
RESID 15 (I): N 101.060 101.060 110.983 -9.923
RESID 15 (I): HA 4.680 4.680 4.803 -0.123
RESID 15 (I): CA 62.790 62.790 61.973 0.817
RESID 15 (I): CB 42.140 42.140 37.980 4.160
RESID 15 (I): H 7.100 7.100 7.937 -0.837
RESID 16 (C): N 116.020 116.020 117.941 -1.921
RESID 16 (C): HA 4.940 4.940 4.659 0.281
RESID 16 (C): CA 60.060 60.060 58.865 1.195
RESID 16 (C): CB 28.950 28.950 29.545 -0.595
RESID 16 (C): H 7.700 7.700 7.888 -0.188
RESID 18 (S): N 122.340 122.340 115.599 6.741
RESID 18 (S): HA 3.810 3.810 4.246 -0.436
RESID 18 (S): CA 62.710 62.710 63.270 -0.560
RESID 18 (S): CB 64.860 64.860 61.370 3.490
RESID 18 (S): H 11.420 11.420 8.615 2.805
RESID 19 (P): HA 3.970 3.970 4.198 -0.228
RESID 19 (P): CA 65.030 65.030 64.881 0.149
RESID 19 (P): CB 28.690 28.690 30.820 -2.131
RESID 20 (M): N 112.430 112.430 118.565 -6.135
RESID 20 (M): HA 3.730 3.730 3.935 -0.205
RESID 20 (M): CA 60.160 60.160 59.533 0.627
RESID 20 (M): CB 33.040 33.040 32.093 0.948
RESID 20 (M): H 6.310 6.310 7.412 -1.102
RESID 21 (A): N 117.800 117.800 119.703 -1.903
RESID 21 (A): HA 3.400 3.400 3.797 -0.397
RESID 21 (A): CA 54.990 54.990 54.489 0.501
RESID 21 (A): CB 16.490 16.490 17.636 -1.146
RESID 21 (A): H 6.550 6.550 7.435 -0.885
RESID 22 (E): N 115.520 115.520 118.591 -3.071
RESID 22 (E): HA 3.680 3.680 4.114 -0.434
RESID 22 (E): CA 59.550 59.550 59.746 -0.196
RESID 22 (E): CB 29.790 29.790 29.783 0.007
RESID 22 (E): H 7.800 7.800 7.669 0.131
RESID 23 (K): N 114.220 114.220 116.548 -2.328
RESID 23 (K): HA 4.000 4.000 4.152 -0.152
RESID 23 (K): CA 57.760 57.760 58.045 -0.285
RESID 23 (K): CB 30.800 30.800 32.301 -1.502
RESID 23 (K): H 8.040 8.040 7.465 0.575
RESID 24 (M): N 115.250 115.250 119.318 -4.068
RESID 24 (M): HA 3.950 3.950 3.514 0.436
RESID 24 (M): CA 57.980 57.980 58.862 -0.882
RESID 24 (M): CB 35.500 35.500 32.224 3.276
RESID 24 (M): H 7.610 7.610 7.477 0.133
RESID 25 (F): N 119.090 119.090 116.212 2.878
RESID 25 (F): HA 4.340 4.340 4.682 -0.342
RESID 25 (F): CA 60.030 60.030 60.087 -0.057
RESID 25 (F): CB 39.460 39.460 37.615 1.845
RESID 25 (F): H 8.560 8.560 7.886 0.674
RESID 26 (A): N 117.830 117.830 122.658 -4.828
RESID 26 (A): HA 3.930 3.930 3.589 0.341
RESID 26 (A): CA 56.060 56.060 55.066 0.994
RESID 26 (A): CB 18.410 18.410 17.843 0.567
RESID 26 (A): H 8.800 8.800 7.205 1.595
RESID 27 (Q): N 117.550 117.550 118.443 -0.893
RESID 27 (Q): HA 4.050 4.050 3.948 0.102
RESID 27 (Q): CA 59.610 59.610 58.861 0.749
RESID 27 (Q): CB 28.450 28.450 27.868 0.582
RESID 27 (Q): H 7.690 7.690 7.802 -0.112
RESID 28 (Q): N 117.530 117.530 119.843 -2.313
RESID 28 (Q): HA 4.140 4.140 4.074 0.066
RESID 28 (Q): CA 59.180 59.180 58.796 0.384
RESID 28 (Q): CB 28.110 28.110 28.927 -0.817
RESID 28 (Q): H 8.210 8.210 7.541 0.669
RESID 29 (L): N 119.330 119.330 120.116 -0.786
RESID 29 (L): HA 3.930 3.930 3.981 -0.051
RESID 29 (L): CA 58.080 58.080 57.845 0.235
RESID 29 (L): CB 41.900 41.900 41.368 0.532
RESID 29 (L): H 8.540 8.540 8.367 0.173
RESID 30 (R): N 120.880 120.880 118.071 2.809
RESID 30 (R): HA 3.970 3.970 4.061 -0.091
RESID 30 (R): CA 59.790 59.790 59.170 0.620
RESID 30 (R): CB 29.520 29.520 29.355 0.165
RESID 30 (R): H 8.050 8.050 8.146 -0.096
RESID 31 (H): N 119.770 119.770 118.245 1.525
RESID 31 (H): HA 4.550 4.550 4.426 0.124
RESID 31 (H): CA 58.080 58.080 58.250 -0.170
RESID 31 (H): CB 30.710 30.710 30.201 0.509
RESID 31 (H): H 8.440 8.440 8.313 0.127
RESID 32 (R): N 115.430 115.430 117.002 -1.572
RESID 32 (R): HA 4.590 4.590 4.480 0.110
RESID 32 (R): CA 55.970 55.970 56.064 -0.094
RESID 32 (R): CB 31.220 31.220 31.588 -0.368
RESID 32 (R): H 7.500 7.500 7.768 -0.268
RESID 33 (G): N 106.730 106.730 108.634 -1.904
RESID 33 (G): CA 46.200 46.200 45.127 1.073
RESID 33 (G): H 7.750 7.750 8.216 -0.466
RESID 34 (L): N 119.980 119.980 117.432 2.548
RESID 34 (L): HA 4.680 4.680 4.843 -0.163
RESID 34 (L): CA 54.150 54.150 53.664 0.486
RESID 34 (L): CB 43.190 43.190 42.332 0.858
RESID 34 (L): H 7.980 7.980 8.499 -0.519
RESID 35 (G): N 108.660 108.660 109.147 -0.487
RESID 35 (G): CA 47.100 47.100 47.702 -0.602
RESID 35 (G): H 8.830 8.830 7.926 0.904
RESID 36 (D): N 115.360 115.360 118.792 -3.432
RESID 36 (D): HA 4.770 4.770 4.651 0.119
RESID 36 (D): CA 54.390 54.390 55.150 -0.760
RESID 36 (D): CB 41.170 41.170 40.968 0.202
RESID 36 (D): H 8.300 8.300 8.249 0.051
RESID 37 (A): N 121.460 121.460 119.796 1.664
RESID 37 (A): HA 4.310 4.310 4.268 0.042
RESID 37 (A): CA 52.950 52.950 53.178 -0.228
RESID 37 (A): CB 20.850 20.850 20.402 0.448
RESID 37 (A): H 7.380 7.380 7.731 -0.350
RESID 38 (V): N 115.660 115.660 115.969 -0.309
RESID 38 (V): HA 4.800 4.800 4.522 0.278
RESID 38 (V): CA 60.040 60.040 60.025 0.015
RESID 38 (V): CB 35.190 35.190 34.259 0.931
RESID 38 (V): H 7.100 7.100 7.740 -0.640
RESID 39 (R): N 129.230 129.230 129.627 -0.397
RESID 39 (R): HA 4.540 4.540 4.554 -0.014
RESID 39 (R): CA 54.710 54.710 53.050 1.660
RESID 39 (R): CB 32.320 32.320 29.019 3.301
RESID 39 (R): H 9.730 9.730 8.516 1.214
RESID 40 (V): N 126.240 126.240 124.893 1.347
RESID 40 (V): HA 5.690 5.690 4.737 0.953
RESID 40 (V): CA 60.560 60.560 61.002 -0.442
RESID 40 (V): CB 33.940 33.940 32.755 1.185
RESID 40 (V): H 8.610 8.610 8.092 0.518
RESID 41 (T): N 117.310 117.310 117.503 -0.193
RESID 41 (T): HA 4.890 4.890 4.749 0.141
RESID 41 (T): CA 60.300 60.300 60.118 0.182
RESID 41 (T): CB 73.890 73.890 71.689 2.201
RESID 41 (T): H 8.870 8.870 8.699 0.171
RESID 42 (S): N 109.960 109.960 113.368 -3.408
RESID 42 (S): HA 5.720 5.720 5.153 0.567
RESID 42 (S): CA 58.090 58.090 57.574 0.516
RESID 42 (S): CB 65.870 65.870 66.743 -0.873
RESID 42 (S): H 8.060 8.060 8.591 -0.531
RESID 43 (A): N 119.200 119.200 120.207 -1.007
RESID 43 (A): HA 4.260 4.260 4.978 -0.718
RESID 43 (A): CA 51.180 51.180 51.701 -0.521
RESID 43 (A): CB 20.830 20.830 22.160 -1.330
RESID 43 (A): H 8.710 8.710 9.074 -0.364
RESID 44 (G): N 104.090 104.090 106.929 -2.839
RESID 44 (G): CA 42.540 42.540 43.953 -1.413
RESID 44 (G): H 8.670 8.670 8.224 0.446
RESID 45 (T): N 114.060 114.060 116.663 -2.603
RESID 45 (T): HA 4.080 4.080 4.111 -0.031
RESID 45 (T): CA 64.680 64.680 64.753 -0.073
RESID 45 (T): CB 67.880 67.880 68.530 -0.650
RESID 45 (T): H 9.120 9.120 8.451 0.669
RESID 46 (G): N 110.380 110.380 108.492 1.888
RESID 46 (G): CA 43.830 43.830 44.029 -0.199
RESID 46 (G): H 8.930 8.930 8.255 0.675
RESID 47 (N): N 113.440 113.440 117.321 -3.881
RESID 47 (N): HA 4.490 4.490 4.326 0.164
RESID 47 (N): CA 51.760 51.760 54.225 -2.465
RESID 47 (N): CB 38.850 38.850 36.955 1.895
RESID 47 (N): H 7.600 7.600 7.657 -0.057
RESID 48 (W): N 117.300 117.300 121.360 -4.060
RESID 48 (W): HA 3.900 3.900 4.360 -0.460
RESID 48 (W): CA 60.860 60.860 60.341 0.519
RESID 48 (W): CB 28.520 28.520 29.066 -0.545
RESID 48 (W): H 6.920 6.920 8.632 -1.712
RESID 49 (H): N 111.590 111.590 114.927 -3.337
RESID 49 (H): HA 4.880 4.880 4.851 0.029
RESID 49 (H): CA 53.860 53.860 55.517 -1.657
RESID 49 (H): CB 31.040 31.040 29.845 1.195
RESID 49 (H): H 8.620 8.620 8.328 0.292
RESID 50 (V): N 119.010 119.010 120.614 -1.604
RESID 50 (V): HA 3.200 3.200 3.720 -0.520
RESID 50 (V): CA 65.680 65.680 64.664 1.016
RESID 50 (V): CB 31.390 31.390 31.796 -0.406
RESID 50 (V): H 6.880 6.880 7.423 -0.543
RESID 51 (G): N 115.450 115.450 116.388 -0.938
RESID 51 (G): CA 44.940 44.940 45.182 -0.242
RESID 51 (G): H 9.120 9.120 8.933 0.187
RESID 52 (S): N 116.620 116.620 115.614 1.006
RESID 52 (S): HA 4.610 4.610 4.631 -0.021
RESID 52 (S): CA 59.310 59.310 58.026 1.284
RESID 52 (S): CB 64.630 64.630 65.172 -0.542
RESID 52 (S): H 8.430 8.430 7.952 0.478
RESID 53 (C): N 118.690 118.690 117.490 1.200
RESID 53 (C): HA 5.100 5.100 5.100 0.000
RESID 53 (C): CA 57.670 57.670 56.136 1.534
RESID 53 (C): CB 28.350 28.350 31.133 -2.783
RESID 53 (C): H 8.170 8.170 8.408 -0.238
RESID 54 (A): N 118.580 118.580 124.487 -5.907
RESID 54 (A): HA 4.120 4.120 4.145 -0.025
RESID 54 (A): CA 52.640 52.640 53.022 -0.382
RESID 54 (A): CB 16.630 16.630 19.195 -2.565
RESID 54 (A): H 8.420 8.420 8.539 -0.119
RESID 55 (D): N 121.500 121.500 123.623 -2.123
RESID 55 (D): HA 4.340 4.340 4.397 -0.057
RESID 55 (D): CA 55.050 55.050 54.744 0.306
RESID 55 (D): CB 46.060 46.060 42.869 3.191
RESID 55 (D): H 8.470 8.470 8.508 -0.038
RESID 56 (E): N 127.840 127.840 126.397 1.443
RESID 56 (E): HA 4.040 4.040 3.899 0.141
RESID 56 (E): CA 59.640 59.640 58.986 0.654
RESID 56 (E): CB 29.500 29.500 29.314 0.186
RESID 56 (E): H 9.230 9.230 8.830 0.400
RESID 57 (R): N 120.820 120.820 119.633 1.187
RESID 57 (R): HA 3.810 3.810 3.721 0.089
RESID 57 (R): CA 58.150 58.150 58.683 -0.533
RESID 57 (R): CB 27.270 27.270 29.167 -1.897
RESID 57 (R): H 9.220 9.220 9.198 0.022
RESID 58 (A): N 121.590 121.590 121.448 0.142
RESID 58 (A): HA 4.160 4.160 4.139 0.021
RESID 58 (A): CA 54.780 54.780 54.415 0.365
RESID 58 (A): CB 18.490 18.490 18.089 0.401
RESID 58 (A): H 6.680 6.680 7.544 -0.864
RESID 59 (A): N 118.970 118.970 121.519 -2.549
RESID 59 (A): HA 3.860 3.860 3.952 -0.092
RESID 59 (A): CA 55.020 55.020 55.268 -0.248
RESID 59 (A): CB 18.070 18.070 18.317 -0.247
RESID 59 (A): H 8.540 8.540 8.319 0.221
RESID 60 (G): N 104.160 104.160 106.692 -2.532
RESID 60 (G): CA 47.270 47.270 46.979 0.291
RESID 60 (G): H 8.210 8.210 7.738 0.472
RESID 61 (V): N 122.820 122.820 123.279 -0.459
RESID 61 (V): HA 3.850 3.850 3.690 0.160
RESID 61 (V): CA 66.250 66.250 67.005 -0.755
RESID 61 (V): CB 31.890 31.890 31.775 0.115
RESID 61 (V): H 7.310 7.310 7.617 -0.307
RESID 62 (L): N 120.310 120.310 118.712 1.598
RESID 62 (L): HA 3.980 3.980 4.218 -0.238
RESID 62 (L): CA 58.950 58.950 58.249 0.701
RESID 62 (L): CB 41.500 41.500 41.368 0.132
RESID 62 (L): H 8.090 8.090 8.467 -0.377
RESID 63 (R): N 119.440 119.440 119.319 0.121
RESID 63 (R): HA 4.180 4.180 4.295 -0.115
RESID 63 (R): CA 59.450 59.450 58.861 0.589
RESID 63 (R): CB 30.380 30.380 29.597 0.783
RESID 63 (R): H 8.740 8.740 8.484 0.256
RESID 64 (A): N 122.560 122.560 121.737 0.823
RESID 64 (A): HA 4.030 4.030 4.112 -0.082
RESID 64 (A): CA 54.540 54.540 54.147 0.393
RESID 64 (A): CB 18.080 18.080 18.317 -0.237
RESID 64 (A): H 7.910 7.910 7.902 0.008
RESID 65 (H): N 112.690 112.690 115.008 -2.318
RESID 65 (H): HA 4.640 4.640 4.685 -0.045
RESID 65 (H): CA 55.500 55.500 56.048 -0.548
RESID 65 (H): CB 30.320 30.320 30.094 0.226
RESID 65 (H): H 7.410 7.410 7.962 -0.552
RESID 66 (G): N 107.440 107.440 106.378 1.062
RESID 66 (G): CA 46.360 46.360 45.121 1.239
RESID 66 (G): H 7.850 7.850 7.539 0.311
RESID 67 (Y): N 119.940 119.940 121.387 -1.447
RESID 67 (Y): HA 4.800 4.800 4.804 -0.004
RESID 67 (Y): CA 57.100 57.100 56.177 0.923
RESID 67 (Y): CB 39.860 39.860 38.846 1.014
RESID 67 (Y): H 8.380 8.380 8.318 0.062
RESID 68 (P): HA 4.560 4.560 4.537 0.023
RESID 68 (P): CA 62.600 62.600 62.775 -0.175
RESID 68 (P): CB 32.810 32.810 32.776 0.034
RESID 69 (T): N 100.660 100.660 105.501 -4.841
RESID 69 (T): HA 4.300 4.300 4.390 -0.090
RESID 69 (T): CA 61.250 61.250 61.720 -0.470
RESID 69 (T): CB 70.740 70.740 69.605 1.135
RESID 69 (T): H 7.860 7.860 8.014 -0.154
RESID 70 (D): N 122.880 122.880 123.427 -0.547
RESID 70 (D): HA 4.410 4.410 4.592 -0.182
RESID 70 (D): CA 55.870 55.870 55.176 0.694
RESID 70 (D): CB 40.970 40.970 41.419 -0.449
RESID 70 (D): H 7.940 7.940 8.037 -0.097
RESID 71 (H): N 121.720 121.720 123.975 -2.255
RESID 71 (H): HA 4.700 4.700 4.729 -0.029
RESID 71 (H): CA 57.390 57.390 56.105 1.285
RESID 71 (H): CB 35.340 35.340 32.357 2.983
RESID 71 (H): H 8.000 8.000 8.062 -0.062
RESID 72 (R): N 125.760 125.760 125.785 -0.025
RESID 72 (R): HA 4.290 4.290 5.040 -0.750
RESID 72 (R): CA 54.430 54.430 54.060 0.370
RESID 72 (R): CB 32.310 32.310 32.067 0.243
RESID 72 (R): H 7.230 7.230 8.108 -0.878
RESID 73 (A): N 127.970 127.970 128.980 -1.010
RESID 73 (A): HA 4.630 4.630 4.157 0.473
RESID 73 (A): CA 52.180 52.180 52.797 -0.617
RESID 73 (A): CB 18.900 18.900 20.093 -1.194
RESID 73 (A): H 9.090 9.090 8.051 1.039
RESID 74 (A): N 126.090 126.090 124.745 1.345
RESID 74 (A): HA 4.790 4.790 4.784 0.006
RESID 74 (A): CA 50.970 50.970 50.513 0.457
RESID 74 (A): CB 23.620 23.620 21.907 1.712
RESID 74 (A): H 9.410 9.410 8.328 1.082
RESID 75 (Q): N 123.260 123.260 119.280 3.980
RESID 75 (Q): HA 4.950 4.950 4.696 0.254
RESID 75 (Q): CA 53.550 53.550 53.724 -0.173
RESID 75 (Q): CB 30.050 30.050 31.450 -1.400
RESID 75 (Q): H 8.800 8.800 8.376 0.424
RESID 76 (V): N 125.510 125.510 123.257 2.253
RESID 76 (V): HA 3.300 3.300 3.489 -0.189
RESID 76 (V): CA 63.580 63.580 63.450 0.130
RESID 76 (V): CB 32.490 32.490 30.895 1.595
RESID 76 (V): H 8.550 8.550 7.996 0.554
RESID 77 (G): N 121.850 121.850 115.921 5.929
RESID 77 (G): CA 43.840 43.840 44.106 -0.266
RESID 77 (G): H 10.930 10.930 7.953 2.977
RESID 78 (T): N 115.210 115.210 116.358 -1.148
RESID 78 (T): HA 3.700 3.700 4.000 -0.300
RESID 78 (T): CA 66.440 66.440 67.252 -0.812
RESID 78 (T): CB 68.770 68.770 68.620 0.150
RESID 78 (T): H 8.540 8.540 8.449 0.091
RESID 79 (E): N 119.360 119.360 119.481 -0.121
RESID 79 (E): HA 3.960 3.960 4.021 -0.061
RESID 79 (E): CA 59.030 59.030 59.099 -0.069
RESID 79 (E): CB 29.060 29.060 28.430 0.630
RESID 79 (E): H 9.110 9.110 8.952 0.158
RESID 80 (H): N 118.380 118.380 117.219 1.161
RESID 80 (H): HA 3.940 3.940 4.251 -0.311
RESID 80 (H): CA 60.420 60.420 58.898 1.522
RESID 80 (H): CB 30.930 30.930 30.080 0.850
RESID 80 (H): H 7.040 7.040 7.449 -0.409
RESID 81 (L): N 114.010 114.010 119.144 -5.134
RESID 81 (L): HA 3.900 3.900 4.069 -0.169
RESID 81 (L): CA 56.680 56.680 56.829 -0.149
RESID 81 (L): CB 40.730 40.730 41.573 -0.843
RESID 81 (L): H 7.850 7.850 8.297 -0.447
RESID 82 (A): N 119.050 119.050 118.331 0.719
RESID 82 (A): HA 4.390 4.390 4.347 0.043
RESID 82 (A): CA 51.200 51.200 51.879 -0.679
RESID 82 (A): CB 19.180 19.180 18.755 0.425
RESID 82 (A): H 6.950 6.950 7.363 -0.413
RESID 83 (A): N 122.500 122.500 121.828 0.672
RESID 83 (A): HA 3.760 3.760 4.283 -0.523
RESID 83 (A): CA 53.350 53.350 52.008 1.342
RESID 83 (A): CB 17.320 17.320 19.399 -2.079
RESID 83 (A): H 7.280 7.280 7.351 -0.071
RESID 84 (D): N 118.740 118.740 119.927 -1.187
RESID 84 (D): HA 4.410 4.410 4.664 -0.254
RESID 84 (D): CA 57.640 57.640 56.398 1.242
RESID 84 (D): CB 42.900 42.900 41.772 1.128
RESID 84 (D): H 8.440 8.440 8.780 -0.340
RESID 85 (L): N 115.180 115.180 118.134 -2.954
RESID 85 (L): HA 4.180 4.180 4.987 -0.807
RESID 85 (L): CA 55.040 55.040 53.772 1.268
RESID 85 (L): CB 45.170 45.170 45.066 0.104
RESID 85 (L): H 7.280 7.280 8.030 -0.750
RESID 86 (L): N 128.140 128.140 126.974 1.166
RESID 86 (L): HA 4.690 4.690 4.994 -0.304
RESID 86 (L): CA 55.380 55.380 53.654 1.726
RESID 86 (L): CB 42.170 42.170 42.545 -0.375
RESID 86 (L): H 8.780 8.780 9.155 -0.375
RESID 87 (V): N 122.630 122.630 126.884 -4.254
RESID 87 (V): HA 4.630 4.630 4.933 -0.303
RESID 87 (V): CA 59.910 59.910 61.874 -1.964
RESID 87 (V): CB 30.840 30.840 31.769 -0.929
RESID 87 (V): H 9.010 9.010 9.102 -0.092
RESID 88 (A): N 129.820 129.820 131.046 -1.226
RESID 88 (A): HA 4.520 4.520 4.945 -0.425
RESID 88 (A): CA 50.780 50.780 51.236 -0.456
RESID 88 (A): CB 20.780 20.780 21.184 -0.404
RESID 88 (A): H 8.590 8.590 8.947 -0.357
RESID 89 (L): N 129.280 129.280 120.075 9.205
RESID 89 (L): HA 4.310 4.310 4.571 -0.261
RESID 89 (L): CA 55.450 55.450 54.908 0.542
RESID 89 (L): CB 38.020 38.020 41.995 -3.975
RESID 89 (L): H 8.570 8.570 8.553 0.017
RESID 90 (D): N 126.910 126.910 116.482 10.428
RESID 90 (D): HA 4.800 4.800 5.089 -0.289
RESID 90 (D): CA 52.950 52.950 53.214 -0.264
RESID 90 (D): CB 43.810 43.810 44.135 -0.325
RESID 90 (D): H 11.450 11.450 7.513 3.937
RESID 91 (R): N 116.950 116.950 121.166 -4.216
RESID 91 (R): HA 4.020 4.020 4.073 -0.053
RESID 91 (R): CA 58.830 58.830 59.261 -0.431
RESID 91 (R): CB 30.280 30.280 30.059 0.221
RESID 91 (R): H 8.650 8.650 9.416 -0.766
RESID 92 (N): N 120.740 120.740 118.702 2.038
RESID 92 (N): HA 4.380 4.380 4.555 -0.175
RESID 92 (N): CA 56.130 56.130 55.920 0.210
RESID 92 (N): CB 37.620 37.620 37.514 0.106
RESID 92 (N): H 8.610 8.610 8.101 0.509
RESID 93 (H): N 121.170 121.170 119.762 1.408
RESID 93 (H): HA 4.190 4.190 4.297 -0.107
RESID 93 (H): CA 59.510 59.510 59.131 0.379
RESID 93 (H): CB 31.380 31.380 29.576 1.804
RESID 93 (H): H 7.430 7.430 7.738 -0.308
RESID 94 (A): N 118.270 118.270 121.189 -2.919
RESID 94 (A): HA 3.740 3.740 3.967 -0.227
RESID 94 (A): CA 55.500 55.500 55.480 0.020
RESID 94 (A): CB 17.970 17.970 18.319 -0.349
RESID 94 (A): H 7.190 7.190 8.109 -0.919
RESID 95 (R): N 117.190 117.190 119.346 -2.156
RESID 95 (R): HA 3.910 3.910 4.040 -0.130
RESID 95 (R): CA 59.500 59.500 59.318 0.182
RESID 95 (R): CB 30.230 30.230 30.035 0.195
RESID 95 (R): H 7.600 7.600 7.632 -0.032
RESID 96 (L): N 120.700 120.700 119.607 1.093
RESID 96 (L): HA 4.080 4.080 3.972 0.108
RESID 96 (L): CA 57.900 57.900 57.721 0.180
RESID 96 (L): CB 41.340 41.340 41.718 -0.378
RESID 96 (L): H 7.990 7.990 7.966 0.024
RESID 97 (L): N 118.390 118.390 118.455 -0.065
RESID 97 (L): HA 3.910 3.910 3.836 0.074
RESID 97 (L): CA 58.100 58.100 58.192 -0.092
RESID 97 (L): CB 41.890 41.890 41.358 0.532
RESID 97 (L): H 8.210 8.210 8.243 -0.033
RESID 98 (R): N 117.470 117.470 117.781 -0.311
RESID 98 (R): HA 4.480 4.480 3.925 0.555
RESID 98 (R): CA 58.360 58.360 59.069 -0.709
RESID 98 (R): CB 28.740 28.740 29.709 -0.969
RESID 98 (R): H 7.740 7.740 7.838 -0.098
RESID 99 (Q): N 121.400 121.400 118.347 3.053
RESID 99 (Q): HA 4.070 4.070 4.197 -0.127
RESID 99 (Q): CA 58.680 58.680 58.150 0.530
RESID 99 (Q): CB 28.320 28.320 28.243 0.077
RESID 99 (Q): H 8.030 8.030 7.937 0.093
RESID 100 (L): N 118.940 118.940 117.514 1.426
RESID 100 (L): HA 4.260 4.260 4.166 0.094
RESID 100 (L): CA 55.460 55.460 55.276 0.184
RESID 100 (L): CB 42.240 42.240 42.015 0.225
RESID 100 (L): H 7.780 7.780 7.864 -0.084
RESID 101 (G): N 105.740 105.740 104.432 1.308
RESID 101 (G): CA 45.030 45.030 44.967 0.063
RESID 101 (G): H 7.700 7.700 7.672 0.028
RESID 102 (V): N 122.330 122.330 120.121 2.209
RESID 102 (V): HA 3.630 3.630 4.026 -0.396
RESID 102 (V): CA 63.600 63.600 61.848 1.752
RESID 102 (V): CB 31.490 31.490 33.119 -1.629
RESID 102 (V): H 7.520 7.520 7.463 0.057
RESID 103 (E): N 128.990 128.990 114.650 14.340
RESID 103 (E): HA 4.170 4.170 4.439 -0.269
RESID 103 (E): CA 56.920 56.920 55.233 1.687
RESID 103 (E): CB 28.950 28.950 32.566 -3.616
RESID 103 (E): H 9.210 9.210 7.910 1.300
RESID 104 (A): N 124.410 124.410 122.002 2.408
RESID 104 (A): HA 3.760 3.760 4.253 -0.493
RESID 104 (A): CA 55.640 55.640 54.831 0.809
RESID 104 (A): CB 18.140 18.140 18.668 -0.528
RESID 104 (A): H 8.500 8.500 8.732 -0.232
RESID 105 (A): N 115.110 115.110 120.466 -5.356
RESID 105 (A): HA 4.130 4.130 4.167 -0.037
RESID 105 (A): CA 54.040 54.040 54.864 -0.824
RESID 105 (A): CB 19.060 19.060 18.553 0.507
RESID 105 (A): H 8.270 8.270 8.205 0.065
RESID 106 (R): N 115.080 115.080 114.521 0.559
RESID 106 (R): HA 4.460 4.460 4.851 -0.391
RESID 106 (R): CA 56.510 56.510 56.879 -0.369
RESID 106 (R): CB 32.370 32.370 31.707 0.663
RESID 106 (R): H 7.740 7.740 7.606 0.134
RESID 107 (V): N 118.170 118.170 122.267 -4.097
RESID 107 (V): HA 5.070 5.070 4.184 0.886
RESID 107 (V): CA 60.640 60.640 62.191 -1.551
RESID 107 (V): CB 33.600 33.600 32.500 1.100
RESID 107 (V): H 7.290 7.290 8.046 -0.756
RESID 108 (R): N 124.250 124.250 128.714 -4.464
RESID 108 (R): HA 4.620 4.620 4.625 -0.005
RESID 108 (R): CA 51.890 51.890 52.466 -0.576
RESID 108 (R): CB 34.980 34.980 33.679 1.300
RESID 108 (R): H 8.420 8.420 9.153 -0.733
RESID 109 (M): N 119.570 119.570 121.842 -2.272
RESID 109 (M): HA 4.960 4.960 4.741 0.219
RESID 109 (M): CA 53.820 53.820 54.072 -0.251
RESID 109 (M): CB 30.680 30.680 32.170 -1.490
RESID 109 (M): H 8.890 8.890 8.613 0.277
RESID 110 (L): N 128.660 128.660 126.938 1.722
RESID 110 (L): HA 3.960 3.960 4.275 -0.315
RESID 110 (L): CA 59.600 59.600 58.993 0.607
RESID 110 (L): CB 41.080 41.080 41.869 -0.789
RESID 110 (L): H 9.200 9.200 9.005 0.195
RESID 111 (R): N 111.910 111.910 115.962 -4.052
RESID 111 (R): HA 3.950 3.950 4.096 -0.146
RESID 111 (R): CA 59.920 59.920 58.472 1.448
RESID 111 (R): CB 28.500 28.500 29.662 -1.161
RESID 111 (R): H 8.930 8.930 8.620 0.310
RESID 112 (S): N 114.800 114.800 115.572 -0.772
RESID 112 (S): HA 4.290 4.290 4.281 0.009
RESID 112 (S): CA 60.880 60.880 59.638 1.242
RESID 112 (S): CB 63.190 63.190 62.590 0.600
RESID 112 (S): H 7.680 7.680 7.670 0.010
RESID 113 (F): N 119.260 119.260 118.881 0.379
RESID 113 (F): HA 4.350 4.350 4.384 -0.034
RESID 113 (F): CA 59.930 59.930 59.157 0.773
RESID 113 (F): CB 39.720 39.720 39.421 0.299
RESID 113 (F): H 7.600 7.600 7.531 0.069
RESID 114 (D): N 121.170 121.170 121.578 -0.408
RESID 114 (D): HA 5.020 5.020 4.895 0.125
RESID 114 (D): CA 51.100 51.100 52.593 -1.493
RESID 114 (D): CB 42.510 42.510 41.791 0.719
RESID 114 (D): H 7.430 7.430 7.451 -0.021
RESID 115 (P): HA 4.490 4.490 4.371 0.119
RESID 115 (P): CA 64.350 64.350 64.528 -0.178
RESID 115 (P): CB 32.270 32.270 32.217 0.053
RESID 116 (R): N 117.910 117.910 117.649 0.261
RESID 116 (R): HA 4.270 4.270 4.403 -0.133
RESID 116 (R): CA 56.450 56.450 55.596 0.854
RESID 116 (R): CB 29.960 29.960 30.299 -0.339
RESID 116 (R): H 8.580 8.580 8.244 0.336
RESID 117 (S): N 116.130 116.130 116.221 -0.091
RESID 117 (S): HA 3.980 3.980 4.334 -0.354
RESID 117 (S): CA 59.790 59.790 59.050 0.740
RESID 117 (S): CB 63.760 63.760 62.564 1.196
RESID 117 (S): H 7.950 7.950 7.458 0.492
RESID 118 (G): N 110.080 110.080 113.498 -3.418
RESID 118 (G): CA 45.370 45.370 46.109 -0.739
RESID 118 (G): H 8.150 8.150 8.395 -0.245
RESID 119 (T): HA 4.020 4.020 4.508 -0.488
RESID 119 (T): CA 63.290 63.290 60.592 2.698
RESID 119 (T): CB 69.140 69.140 71.035 -1.895
RESID 120 (H): HA 4.570 4.570 4.434 0.136
RESID 120 (H): CA 56.010 56.010 55.850 0.160
RESID 120 (H): CB 30.990 30.990 30.450 0.540
RESID 121 (A): N 125.880 125.880 127.779 -1.899
RESID 121 (A): HA 4.340 4.340 4.419 -0.079
RESID 121 (A): CA 51.510 51.510 51.321 0.189
RESID 121 (A): CB 18.600 18.600 19.226 -0.626
RESID 121 (A): H 7.980 7.980 8.647 -0.667
RESID 122 (L): N 119.810 119.810 121.691 -1.881
RESID 122 (L): HA 4.280 4.280 4.497 -0.217
RESID 122 (L): CA 54.490 54.490 54.263 0.227
RESID 122 (L): CB 43.700 43.700 41.677 2.023
RESID 122 (L): H 7.810 7.810 8.396 -0.586
RESID 123 (D): N 119.050 119.050 115.952 3.098
RESID 123 (D): HA 4.570 4.570 4.657 -0.087
RESID 123 (D): CA 55.320 55.320 53.665 1.655
RESID 123 (D): CB 42.670 42.670 43.935 -1.265
RESID 123 (D): H 8.270 8.270 7.551 0.719
RESID 124 (V): N 121.970 121.970 121.653 0.317
RESID 124 (V): HA 4.260 4.260 4.386 -0.126
RESID 124 (V): CA 62.310 62.310 60.302 2.008
RESID 124 (V): CB 30.780 30.780 33.873 -3.093
RESID 124 (V): H 7.930 7.930 8.015 -0.086
RESID 125 (E): N 129.490 129.490 125.115 4.375
RESID 125 (E): HA 4.080 4.080 4.147 -0.067
RESID 125 (E): CA 57.010 57.010 56.212 0.798
RESID 125 (E): CB 29.800 29.800 30.330 -0.530
RESID 125 (E): H 9.100 9.100 8.504 0.596
RESID 126 (D): N 122.300 122.300 118.397 3.903
RESID 126 (D): HA 4.110 4.110 4.830 -0.720
RESID 126 (D): CA 51.720 51.720 51.514 0.206
RESID 126 (D): CB 42.520 42.520 41.701 0.819
RESID 126 (D): H 8.630 8.630 8.405 0.225
RESID 127 (P): HA 4.550 4.550 4.585 -0.035
RESID 127 (P): CA 62.600 62.600 62.574 0.026
RESID 127 (P): CB 30.980 30.980 32.491 -1.511
RESID 128 (Y): N 122.380 122.380 119.659 2.721
RESID 128 (Y): HA 3.800 3.800 4.235 -0.435
RESID 128 (Y): CA 63.120 63.120 59.881 3.239
RESID 128 (Y): CB 39.390 39.390 38.792 0.598
RESID 128 (Y): H 8.670 8.670 8.466 0.204
RESID 129 (Y): N 116.300 116.300 114.136 2.164
RESID 129 (Y): HA 4.490 4.490 4.581 -0.091
RESID 129 (Y): CA 58.480 58.480 56.739 1.741
RESID 129 (Y): CB 36.660 36.660 38.381 -1.721
RESID 129 (Y): H 8.680 8.680 7.622 1.058
RESID 130 (G): N 110.870 110.870 111.005 -0.135
RESID 130 (G): CA 44.080 44.080 44.838 -0.758
RESID 130 (G): H 8.060 8.060 8.355 -0.295
RESID 131 (D): N 121.590 121.590 118.971 2.619
RESID 131 (D): HA 5.070 5.070 4.597 0.473
RESID 131 (D): CA 52.000 52.000 52.020 -0.020
RESID 131 (D): CB 43.600 43.600 41.940 1.660
RESID 131 (D): H 9.290 9.290 7.989 1.301
RESID 132 (H): HA 4.110 4.110 3.964 0.146
RESID 132 (H): CA 61.570 61.570 59.468 2.102
RESID 132 (H): CB 30.480 30.480 30.218 0.262
RESID 133 (S): N 115.370 115.370 113.320 2.050
RESID 133 (S): HA 4.180 4.180 3.983 0.197
RESID 133 (S): CA 62.070 62.070 61.876 0.194
RESID 133 (S): CB 62.160 62.160 62.875 -0.715
RESID 133 (S): H 8.420 8.420 8.305 0.115
RESID 134 (D): N 123.360 123.360 122.363 0.997
RESID 134 (D): HA 4.530 4.530 4.384 0.146
RESID 134 (D): CA 58.040 58.040 56.888 1.152
RESID 134 (D): CB 40.810 40.810 40.381 0.429
RESID 134 (D): H 7.980 7.980 7.603 0.377
RESID 135 (F): N 118.940 118.940 118.570 0.370
RESID 135 (F): HA 3.800 3.800 4.316 -0.516
RESID 135 (F): CA 62.820 62.820 59.437 3.383
RESID 135 (F): CB 39.350 39.350 38.034 1.316
RESID 135 (F): H 7.850 7.850 7.164 0.686
RESID 136 (E): N 121.410 121.410 118.772 2.638
RESID 136 (E): HA 4.180 4.180 4.055 0.125
RESID 136 (E): CA 59.500 59.500 59.081 0.419
RESID 136 (E): CB 28.990 28.990 29.047 -0.058
RESID 136 (E): H 8.150 8.150 7.913 0.237
RESID 137 (E): N 121.530 121.530 121.477 0.053
RESID 137 (E): HA 4.290 4.290 4.073 0.217
RESID 137 (E): CA 59.400 59.400 59.712 -0.312
RESID 137 (E): CB 28.890 28.890 29.568 -0.678
RESID 137 (E): H 7.870 7.870 8.180 -0.310
RESID 138 (V): N 119.930 119.930 119.561 0.369
RESID 138 (V): HA 3.480 3.480 3.675 -0.195
RESID 138 (V): CA 67.080 67.080 66.657 0.423
RESID 138 (V): CB 31.350 31.350 31.516 -0.166
RESID 138 (V): H 7.770 7.770 7.939 -0.169
RESID 139 (F): N 119.130 119.130 121.248 -2.118
RESID 139 (F): HA 3.560 3.560 3.943 -0.383
RESID 139 (F): CA 62.680 62.680 61.661 1.019
RESID 139 (F): CB 39.170 39.170 38.642 0.528
RESID 139 (F): H 8.050 8.050 8.079 -0.029
RESID 140 (A): N 121.040 121.040 122.106 -1.066
RESID 140 (A): HA 3.990 3.990 4.361 -0.371
RESID 140 (A): CA 55.120 55.120 54.845 0.275
RESID 140 (A): CB 18.300 18.300 18.256 0.044
RESID 140 (A): H 8.010 8.010 8.386 -0.376
RESID 141 (V): N 118.550 118.550 119.402 -0.852
RESID 141 (V): HA 3.810 3.810 3.539 0.271
RESID 141 (V): CA 65.600 65.600 67.322 -1.722
RESID 141 (V): CB 31.450 31.450 31.508 -0.058
RESID 141 (V): H 8.300 8.300 7.983 0.317
RESID 142 (I): N 121.410 121.410 119.079 2.331
RESID 142 (I): HA 3.390 3.390 3.431 -0.041
RESID 142 (I): CA 66.050 66.050 65.339 0.711
RESID 142 (I): CB 37.310 37.310 37.709 -0.399
RESID 142 (I): H 8.150 8.150 8.214 -0.064
RESID 143 (E): N 119.630 119.630 119.322 0.308
RESID 143 (E): HA 3.540 3.540 3.747 -0.207
RESID 143 (E): CA 59.760 59.760 59.180 0.580
RESID 143 (E): CB 29.730 29.730 28.979 0.751
RESID 143 (E): H 8.640 8.640 8.304 0.336
RESID 144 (S): N 110.920 110.920 114.438 -3.518
RESID 144 (S): HA 4.230 4.230 4.209 0.021
RESID 144 (S): CA 60.810 60.810 61.562 -0.752
RESID 144 (S): CB 63.610 63.610 63.395 0.215
RESID 144 (S): H 7.640 7.640 7.883 -0.243
RESID 145 (A): N 123.110 123.110 124.222 -1.112
RESID 145 (A): HA 4.120 4.120 4.285 -0.165
RESID 145 (A): CA 53.400 53.400 53.910 -0.509
RESID 145 (A): CB 20.880 20.880 18.249 2.631
RESID 145 (A): H 7.500 7.500 7.626 -0.126
RESID 146 (L): N 114.220 114.220 119.747 -5.527
RESID 146 (L): HA 3.940 3.940 3.874 0.066
RESID 146 (L): CA 59.050 59.050 59.481 -0.431
RESID 146 (L): CB 39.460 39.460 39.395 0.065
RESID 146 (L): H 7.410 7.410 8.162 -0.752
RESID 147 (P): HA 4.450 4.450 4.315 0.135
RESID 147 (P): CA 67.840 67.840 64.424 3.416
RESID 147 (P): CB 31.220 31.220 30.995 0.225
RESID 148 (G): N 102.590 102.590 106.501 -3.911
RESID 148 (G): CA 47.260 47.260 45.525 1.735
RESID 148 (G): H 7.960 7.960 7.916 0.044
RESID 149 (L): N 128.060 128.060 123.439 4.621
RESID 149 (L): HA 3.630 3.630 3.217 0.413
RESID 149 (L): CA 57.350 57.350 57.184 0.167
RESID 149 (L): CB 41.200 41.200 41.325 -0.125
RESID 149 (L): H 7.620 7.620 8.381 -0.761
RESID 150 (H): N 120.730 120.730 118.129 2.601
RESID 150 (H): HA 4.170 4.170 4.131 0.039
RESID 150 (H): CA 62.380 62.380 61.277 1.103
RESID 150 (H): CB 30.510 30.510 29.764 0.746
RESID 150 (H): H 8.430 8.430 8.516 -0.086
RESID 151 (D): N 118.170 118.170 119.572 -1.402
RESID 151 (D): HA 4.420 4.420 4.451 -0.031
RESID 151 (D): CA 57.810 57.810 57.965 -0.155
RESID 151 (D): CB 40.030 40.030 40.544 -0.514
RESID 151 (D): H 7.820 7.820 8.384 -0.564
RESID 152 (W): N 122.780 122.780 122.049 0.731
RESID 152 (W): HA 4.110 4.110 4.642 -0.532
RESID 152 (W): CA 62.610 62.610 61.108 1.502
RESID 152 (W): CB 29.790 29.790 30.218 -0.428
RESID 152 (W): H 7.900 7.900 7.749 0.151
RESID 153 (V): N 119.460 119.460 116.771 2.689
RESID 153 (V): HA 3.350 3.350 3.793 -0.443
RESID 153 (V): CA 66.980 66.980 66.353 0.627
RESID 153 (V): CB 31.900 31.900 31.582 0.318
RESID 153 (V): H 8.560 8.560 8.574 -0.014
RESID 154 (D): N 120.500 120.500 121.423 -0.923
RESID 154 (D): HA 4.200 4.200 4.292 -0.092
RESID 154 (D): CA 57.570 57.570 58.192 -0.622
RESID 154 (D): CB 39.860 39.860 40.701 -0.841
RESID 154 (D): H 8.530 8.530 8.642 -0.112
RESID 155 (E): N 120.090 120.090 119.695 0.395
RESID 155 (E): HA 3.930 3.930 3.917 0.013
RESID 155 (E): CA 59.160 59.160 59.291 -0.131
RESID 155 (E): CB 29.290 29.290 29.297 -0.007
RESID 155 (E): H 7.870 7.870 8.399 -0.529
RESID 156 (R): N 119.230 119.230 119.214 0.016
RESID 156 (R): HA 3.810 3.810 3.982 -0.172
RESID 156 (R): CA 56.990 56.990 57.331 -0.341
RESID 156 (R): CB 29.110 29.110 29.331 -0.221
RESID 156 (R): H 7.660 7.660 7.959 -0.299
RESID 157 (L): N 118.790 118.790 117.175 1.615
RESID 157 (L): HA 4.100 4.100 4.176 -0.076
RESID 157 (L): CA 56.680 56.680 57.490 -0.810
RESID 157 (L): CB 41.690 41.690 40.850 0.840
RESID 157 (L): H 8.470 8.470 8.320 0.150
RESID 158 (A): N 120.760 120.760 121.744 -0.984
RESID 158 (A): HA 4.190 4.190 4.247 -0.057
RESID 158 (A): CA 53.280 53.280 54.357 -1.077
RESID 158 (A): CB 18.390 18.390 19.192 -0.802
RESID 158 (A): H 7.490 7.490 7.780 -0.290
RESID 159 (R): N 117.810 117.810 117.693 0.117
RESID 159 (R): HA 4.210 4.210 4.161 0.049
RESID 159 (R): CA 56.780 56.780 56.425 0.355
RESID 159 (R): CB 30.530 30.530 29.202 1.328
RESID 159 (R): H 7.650 7.650 8.219 -0.569
RESID 160 (N): N 118.560 118.560 118.391 0.169
RESID 160 (N): HA 4.740 4.740 4.397 0.343
RESID 160 (N): CA 53.250 53.250 54.991 -1.741
RESID 160 (N): CB 39.170 39.170 38.718 0.452
RESID 160 (N): H 8.100 8.100 7.868 0.232
RESID 161 (G): N 108.900 108.900 106.126 2.774
RESID 161 (G): CA 44.730 44.730 44.444 0.285
RESID 161 (G): H 7.980 7.980 7.480 0.500
RESID 162 (P): HA 4.460 4.460 4.990 -0.530
RESID 162 (P): CA 63.450 63.450 62.324 1.127
RESID 162 (P): CB 32.200 32.200 32.036 0.164
N HA C CA CB H
RESID 2 (S): 4.245 -0.373 ----- 1.263 -0.955 0.735
RESID 3 (D): 0.116 0.070 ----- -0.331 0.097 -0.093
RESID 4 (P): ----- 0.062 ----- 0.394 -0.830 -----
RESID 5 (L): 3.606 0.031 ----- 0.304 1.547 -0.324
RESID 6 (H): 8.234 0.878 ----- -2.078 0.742 1.351
RESID 7 (V): 1.867 -0.101 ----- -0.511 3.738 0.362
RESID 8 (T): -1.234 0.663 ----- -0.473 1.480 -1.090
RESID 9 (F): -2.868 0.208 ----- 0.322 3.457 -0.174
RESID 10 (V): -2.244 -0.037 ----- -0.940 2.432 -0.579
RESID 11 (C): -2.742 -1.180 ----- 1.569 -1.030 -0.599
RESID 12 (T): ----- 0.839 ----- 1.366 2.433 -----
RESID 13 (G): ----- ----- ----- -0.196 ----- -----
RESID 14 (N): 3.401 -0.462 ----- 0.873 3.292 0.687
RESID 15 (I): -9.923 -0.123 ----- 0.817 4.160 -0.837
RESID 16 (C): -1.921 0.281 ----- 1.195 -0.595 -0.188
RESID 18 (S): 6.741 -0.436 ----- -0.560 3.490 2.805
RESID 19 (P): ----- -0.228 ----- 0.149 -2.131 -----
RESID 20 (M): -6.135 -0.205 ----- 0.627 0.948 -1.102
RESID 21 (A): -1.903 -0.397 ----- 0.501 -1.146 -0.885
RESID 22 (E): -3.071 -0.434 ----- -0.196 0.007 0.131
RESID 23 (K): -2.328 -0.152 ----- -0.285 -1.502 0.575
RESID 24 (M): -4.068 0.436 ----- -0.882 3.276 0.133
RESID 25 (F): 2.878 -0.342 ----- -0.057 1.845 0.674
RESID 26 (A): -4.828 0.341 ----- 0.994 0.567 1.595
RESID 27 (Q): -0.893 0.102 ----- 0.749 0.582 -0.112
RESID 28 (Q): -2.313 0.066 ----- 0.384 -0.817 0.669
RESID 29 (L): -0.786 -0.051 ----- 0.235 0.532 0.173
RESID 30 (R): 2.809 -0.091 ----- 0.620 0.165 -0.096
RESID 31 (H): 1.525 0.124 ----- -0.170 0.509 0.127
RESID 32 (R): -1.572 0.110 ----- -0.094 -0.368 -0.268
RESID 33 (G): -1.904 ----- ----- 1.073 ----- -0.466
RESID 34 (L): 2.548 -0.163 ----- 0.486 0.858 -0.519
RESID 35 (G): -0.487 ----- ----- -0.602 ----- 0.904
RESID 36 (D): -3.432 0.119 ----- -0.760 0.202 0.051
RESID 37 (A): 1.664 0.042 ----- -0.228 0.448 -0.350
RESID 38 (V): -0.309 0.278 ----- 0.015 0.931 -0.640
RESID 39 (R): -0.397 -0.014 ----- 1.660 3.301 1.214
RESID 40 (V): 1.347 0.953 ----- -0.442 1.185 0.518
RESID 41 (T): -0.193 0.141 ----- 0.182 2.201 0.171
RESID 42 (S): -3.408 0.567 ----- 0.516 -0.873 -0.531
RESID 43 (A): -1.007 -0.718 ----- -0.521 -1.330 -0.364
RESID 44 (G): -2.839 ----- ----- -1.413 ----- 0.446
RESID 45 (T): -2.603 -0.031 ----- -0.073 -0.650 0.669
RESID 46 (G): 1.888 ----- ----- -0.199 ----- 0.675
RESID 47 (N): -3.881 0.164 ----- -2.465 1.895 -0.057
RESID 48 (W): -4.060 -0.460 ----- 0.519 -0.545 -1.712
RESID 49 (H): -3.337 0.029 ----- -1.657 1.195 0.292
RESID 50 (V): -1.604 -0.520 ----- 1.016 -0.406 -0.543
RESID 51 (G): -0.938 ----- ----- -0.242 ----- 0.187
RESID 52 (S): 1.006 -0.021 ----- 1.284 -0.542 0.478
RESID 53 (C): 1.200 0.000 ----- 1.534 -2.783 -0.238
RESID 54 (A): -5.907 -0.025 ----- -0.382 -2.565 -0.119
RESID 55 (D): -2.123 -0.057 ----- 0.306 3.191 -0.038
RESID 56 (E): 1.443 0.141 ----- 0.654 0.186 0.400
RESID 57 (R): 1.187 0.089 ----- -0.533 -1.897 0.022
RESID 58 (A): 0.142 0.021 ----- 0.365 0.401 -0.864
RESID 59 (A): -2.549 -0.092 ----- -0.248 -0.247 0.221
RESID 60 (G): -2.532 ----- ----- 0.291 ----- 0.472
RESID 61 (V): -0.459 0.160 ----- -0.755 0.115 -0.307
RESID 62 (L): 1.598 -0.238 ----- 0.701 0.132 -0.377
RESID 63 (R): 0.121 -0.115 ----- 0.589 0.783 0.256
RESID 64 (A): 0.823 -0.082 ----- 0.393 -0.237 0.008
RESID 65 (H): -2.318 -0.045 ----- -0.548 0.226 -0.552
RESID 66 (G): 1.062 ----- ----- 1.239 ----- 0.311
RESID 67 (Y): -1.447 -0.004 ----- 0.923 1.014 0.062
RESID 68 (P): ----- 0.023 ----- -0.175 0.034 -----
RESID 69 (T): -4.841 -0.090 ----- -0.470 1.135 -0.154
RESID 70 (D): -0.547 -0.182 ----- 0.694 -0.449 -0.097
RESID 71 (H): -2.255 -0.029 ----- 1.285 2.983 -0.062
RESID 72 (R): -0.025 -0.750 ----- 0.370 0.243 -0.878
RESID 73 (A): -1.010 0.473 ----- -0.617 -1.194 1.039
RESID 74 (A): 1.345 0.006 ----- 0.457 1.712 1.082
RESID 75 (Q): 3.980 0.254 ----- -0.173 -1.400 0.424
RESID 76 (V): 2.253 -0.189 ----- 0.130 1.595 0.554
RESID 77 (G): 5.929 ----- ----- -0.266 ----- 2.977
RESID 78 (T): -1.148 -0.300 ----- -0.812 0.150 0.091
RESID 79 (E): -0.121 -0.061 ----- -0.069 0.630 0.158
RESID 80 (H): 1.161 -0.311 ----- 1.522 0.850 -0.409
RESID 81 (L): -5.134 -0.169 ----- -0.149 -0.843 -0.447
RESID 82 (A): 0.719 0.043 ----- -0.679 0.425 -0.413
RESID 83 (A): 0.672 -0.523 ----- 1.342 -2.079 -0.071
RESID 84 (D): -1.187 -0.254 ----- 1.242 1.128 -0.340
RESID 85 (L): -2.954 -0.807 ----- 1.268 0.104 -0.750
RESID 86 (L): 1.166 -0.304 ----- 1.726 -0.375 -0.375
RESID 87 (V): -4.254 -0.303 ----- -1.964 -0.929 -0.092
RESID 88 (A): -1.226 -0.425 ----- -0.456 -0.404 -0.357
RESID 89 (L): 9.205 -0.261 ----- 0.542 -3.975 0.017
RESID 90 (D): 10.428 -0.289 ----- -0.264 -0.325 3.937
RESID 91 (R): -4.216 -0.053 ----- -0.431 0.221 -0.766
RESID 92 (N): 2.038 -0.175 ----- 0.210 0.106 0.509
RESID 93 (H): 1.408 -0.107 ----- 0.379 1.804 -0.308
RESID 94 (A): -2.919 -0.227 ----- 0.020 -0.349 -0.919
RESID 95 (R): -2.156 -0.130 ----- 0.182 0.195 -0.032
RESID 96 (L): 1.093 0.108 ----- 0.180 -0.378 0.024
RESID 97 (L): -0.065 0.074 ----- -0.092 0.532 -0.033
RESID 98 (R): -0.311 0.555 ----- -0.709 -0.969 -0.098
RESID 99 (Q): 3.053 -0.127 ----- 0.530 0.077 0.093
RESID 100 (L): 1.426 0.094 ----- 0.184 0.225 -0.084
RESID 101 (G): 1.308 ----- ----- 0.063 ----- 0.028
RESID 102 (V): 2.209 -0.396 ----- 1.752 -1.629 0.057
RESID 103 (E): 14.340 -0.269 ----- 1.687 -3.616 1.300
RESID 104 (A): 2.408 -0.493 ----- 0.809 -0.528 -0.232
RESID 105 (A): -5.356 -0.037 ----- -0.824 0.507 0.065
RESID 106 (R): 0.559 -0.391 ----- -0.369 0.663 0.134
RESID 107 (V): -4.097 0.886 ----- -1.551 1.100 -0.756
RESID 108 (R): -4.464 -0.005 ----- -0.576 1.300 -0.733
RESID 109 (M): -2.272 0.219 ----- -0.251 -1.490 0.277
RESID 110 (L): 1.722 -0.315 ----- 0.607 -0.789 0.195
RESID 111 (R): -4.052 -0.146 ----- 1.448 -1.161 0.310
RESID 112 (S): -0.772 0.009 ----- 1.242 0.600 0.010
RESID 113 (F): 0.379 -0.034 ----- 0.773 0.299 0.069
RESID 114 (D): -0.408 0.125 ----- -1.493 0.719 -0.021
RESID 115 (P): ----- 0.119 ----- -0.178 0.053 -----
RESID 116 (R): 0.261 -0.133 ----- 0.854 -0.339 0.336
RESID 117 (S): -0.091 -0.354 ----- 0.740 1.196 0.492
RESID 118 (G): -3.418 ----- ----- -0.739 ----- -0.245
RESID 119 (T): ----- -0.488 ----- 2.698 -1.895 -----
RESID 120 (H): ----- 0.136 ----- 0.160 0.540 -----
RESID 121 (A): -1.899 -0.079 ----- 0.189 -0.626 -0.667
RESID 122 (L): -1.881 -0.217 ----- 0.227 2.023 -0.586
RESID 123 (D): 3.098 -0.087 ----- 1.655 -1.265 0.719
RESID 124 (V): 0.317 -0.126 ----- 2.008 -3.093 -0.086
RESID 125 (E): 4.375 -0.067 ----- 0.798 -0.530 0.596
RESID 126 (D): 3.903 -0.720 ----- 0.206 0.819 0.225
RESID 127 (P): ----- -0.035 ----- 0.026 -1.511 -----
RESID 128 (Y): 2.721 -0.435 ----- 3.239 0.598 0.204
RESID 129 (Y): 2.164 -0.091 ----- 1.741 -1.721 1.058
RESID 130 (G): -0.135 ----- ----- -0.758 ----- -0.295
RESID 131 (D): 2.619 0.473 ----- -0.020 1.660 1.301
RESID 132 (H): ----- 0.146 ----- 2.102 0.262 -----
RESID 133 (S): 2.050 0.197 ----- 0.194 -0.715 0.115
RESID 134 (D): 0.997 0.146 ----- 1.152 0.429 0.377
RESID 135 (F): 0.370 -0.516 ----- 3.383 1.316 0.686
RESID 136 (E): 2.638 0.125 ----- 0.419 -0.058 0.237
RESID 137 (E): 0.053 0.217 ----- -0.312 -0.678 -0.310
RESID 138 (V): 0.369 -0.195 ----- 0.423 -0.166 -0.169
RESID 139 (F): -2.118 -0.383 ----- 1.019 0.528 -0.029
RESID 140 (A): -1.066 -0.371 ----- 0.275 0.044 -0.376
RESID 141 (V): -0.852 0.271 ----- -1.722 -0.058 0.317
RESID 142 (I): 2.331 -0.041 ----- 0.711 -0.399 -0.064
RESID 143 (E): 0.308 -0.207 ----- 0.580 0.751 0.336
RESID 144 (S): -3.518 0.021 ----- -0.752 0.215 -0.243
RESID 145 (A): -1.112 -0.165 ----- -0.509 2.631 -0.126
RESID 146 (L): -5.527 0.066 ----- -0.431 0.065 -0.752
RESID 147 (P): ----- 0.135 ----- 3.416 0.225 -----
RESID 148 (G): -3.911 ----- ----- 1.735 ----- 0.044
RESID 149 (L): 4.621 0.413 ----- 0.167 -0.125 -0.761
RESID 150 (H): 2.601 0.039 ----- 1.103 0.746 -0.086
RESID 151 (D): -1.402 -0.031 ----- -0.155 -0.514 -0.564
RESID 152 (W): 0.731 -0.532 ----- 1.502 -0.428 0.151
RESID 153 (V): 2.689 -0.443 ----- 0.627 0.318 -0.014
RESID 154 (D): -0.923 -0.092 ----- -0.622 -0.841 -0.112
RESID 155 (E): 0.395 0.013 ----- -0.131 -0.007 -0.529
RESID 156 (R): 0.016 -0.172 ----- -0.341 -0.221 -0.299
RESID 157 (L): 1.615 -0.076 ----- -0.810 0.840 0.150
RESID 158 (A): -0.984 -0.057 ----- -1.077 -0.802 -0.290
RESID 159 (R): 0.117 0.049 ----- 0.355 1.328 -0.569
RESID 160 (N): 0.169 0.343 ----- -1.741 0.452 0.232
RESID 161 (G): 2.774 ----- ----- 0.285 ----- 0.500
RESID 162 (P): ----- -0.530 ----- 1.127 0.164 -----
DATA CS_STAT_INFO N RMS: 3.176 ppm Count: 149 Average Difference: 0.099 +/- 3.185 ppm
DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 175 Average Difference: 0.038 +/- 0.369 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 161 Average Difference: -0.253 +/- 0.980 ppm
DATA CS_STAT_INFO CB RMS: 1.410 ppm Count: 147 Average Difference: -0.214 +/- 1.399 ppm
DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 149 Average Difference: -0.060 +/- 0.702 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 120.964 -1.114
RESID 1 (M): HA 4.500 4.500 4.599 -0.099
RESID 1 (M): CA 55.450 55.450 55.781 -0.331
RESID 1 (M): CB 33.170 33.170 31.248 1.922
RESID 1 (M): H 8.140 8.140 8.615 -0.475
RESID 2 (S): N 117.000 117.000 116.208 0.792
RESID 2 (S): HA 4.430 4.430 4.662 -0.232
RESID 2 (S): CA 58.320 58.320 57.295 1.025
RESID 2 (S): CB 63.990 63.990 65.715 -1.725
RESID 2 (S): H 8.340 8.340 8.009 0.331
RESID 3 (D): N 123.200 123.200 122.720 0.480
RESID 3 (D): HA 4.860 4.860 4.746 0.114
RESID 3 (D): CA 52.880 52.880 53.037 -0.157
RESID 3 (D): CB 40.800 40.800 40.010 0.791
RESID 3 (D): H 8.260 8.260 8.383 -0.123
RESID 4 (P): HA 4.400 4.400 4.513 -0.113
RESID 4 (P): CA 62.820 62.820 62.538 0.282
RESID 4 (P): CB 31.910 31.910 32.608 -0.698
RESID 5 (L): N 123.160 123.160 120.929 2.231
RESID 5 (L): HA 4.390 4.390 4.360 0.030
RESID 5 (L): CA 55.280 55.280 54.936 0.344
RESID 5 (L): CB 44.350 44.350 42.912 1.438
RESID 5 (L): H 7.670 7.670 8.286 -0.616
RESID 6 (H): N 127.160 127.160 118.023 9.137
RESID 6 (H): HA 6.030 6.030 5.092 0.938
RESID 6 (H): CA 52.900 52.900 55.128 -2.228
RESID 6 (H): CB 32.130 32.130 31.603 0.527
RESID 6 (H): H 10.080 10.080 8.667 1.413
RESID 7 (V): N 128.620 128.620 127.942 0.678
RESID 7 (V): HA 4.500 4.500 4.968 -0.468
RESID 7 (V): CA 60.800 60.800 61.181 -0.381
RESID 7 (V): CB 34.800 34.800 32.612 2.188
RESID 7 (V): H 8.930 8.930 9.117 -0.187
RESID 8 (T): N 121.530 121.530 122.325 -0.795
RESID 8 (T): HA 5.270 5.270 4.803 0.467
RESID 8 (T): CA 58.520 58.520 58.958 -0.438
RESID 8 (T): CB 70.750 70.750 69.700 1.050
RESID 8 (T): H 7.970 7.970 8.947 -0.977
RESID 9 (F): N 125.360 125.360 128.574 -3.214
RESID 9 (F): HA 5.210 5.210 4.980 0.230
RESID 9 (F): CA 56.310 56.310 56.264 0.047
RESID 9 (F): CB 42.830 42.830 39.253 3.577
RESID 9 (F): H 8.180 8.180 8.330 -0.150
RESID 10 (V): N 121.120 121.120 122.560 -1.440
RESID 10 (V): HA 5.360 5.360 4.962 0.398
RESID 10 (V): CA 60.420 60.420 60.868 -0.448
RESID 10 (V): CB 35.550 35.550 31.927 3.623
RESID 10 (V): H 8.710 8.710 9.205 -0.495
RESID 11 (C): N 123.270 123.270 126.375 -3.105
RESID 11 (C): HA 3.260 3.260 4.473 -1.213
RESID 11 (C): CA 57.630 57.630 56.273 1.357
RESID 11 (C): CB 30.350 30.350 31.430 -1.079
RESID 11 (C): H 7.940 7.940 8.714 -0.774
RESID 12 (T): HA 5.010 5.010 3.984 1.026
RESID 12 (T): CA 64.870 64.870 64.745 0.126
RESID 12 (T): CB 69.180 69.180 68.271 0.909
RESID 13 (G): CA 44.960 44.960 43.561 1.399
RESID 14 (N): N 119.960 119.960 121.411 -1.451
RESID 14 (N): HA 3.930 3.930 4.406 -0.476
RESID 14 (N): CA 54.870 54.870 53.777 1.093
RESID 14 (N): CB 40.670 40.670 38.014 2.656
RESID 14 (N): H 9.280 9.280 8.292 0.988
RESID 15 (I): N 101.060 101.060 109.978 -8.918
RESID 15 (I): HA 4.680 4.680 4.813 -0.133
RESID 15 (I): CA 62.790 62.790 61.493 1.297
RESID 15 (I): CB 42.140 42.140 39.386 2.754
RESID 15 (I): H 7.100 7.100 7.585 -0.485
RESID 16 (C): N 116.020 116.020 121.689 -5.669
RESID 16 (C): HA 4.940 4.940 4.633 0.307
RESID 16 (C): CA 60.060 60.060 60.303 -0.243
RESID 16 (C): CB 28.950 28.950 28.637 0.313
RESID 16 (C): H 7.700 7.700 8.363 -0.663
RESID 18 (S): N 122.340 122.340 115.317 7.023
RESID 18 (S): HA 3.810 3.810 4.160 -0.350
RESID 18 (S): CA 62.710 62.710 63.430 -0.720
RESID 18 (S): CB 64.860 64.860 61.456 3.404
RESID 18 (S): H 11.420 11.420 8.404 3.016
RESID 19 (P): HA 3.970 3.970 4.144 -0.174
RESID 19 (P): CA 65.030 65.030 64.930 0.100
RESID 19 (P): CB 28.690 28.690 30.895 -2.205
RESID 20 (M): N 112.430 112.430 118.804 -6.374
RESID 20 (M): HA 3.730 3.730 4.000 -0.270
RESID 20 (M): CA 60.160 60.160 58.140 2.020
RESID 20 (M): CB 33.040 33.040 31.454 1.586
RESID 20 (M): H 6.310 6.310 7.471 -1.161
RESID 21 (A): N 117.800 117.800 119.655 -1.855
RESID 21 (A): HA 3.400 3.400 3.824 -0.424
RESID 21 (A): CA 54.990 54.990 54.307 0.683
RESID 21 (A): CB 16.490 16.490 17.734 -1.244
RESID 21 (A): H 6.550 6.550 7.399 -0.849
RESID 22 (E): N 115.520 115.520 118.754 -3.234
RESID 22 (E): HA 3.680 3.680 4.067 -0.387
RESID 22 (E): CA 59.550 59.550 59.718 -0.168
RESID 22 (E): CB 29.790 29.790 29.731 0.059
RESID 22 (E): H 7.800 7.800 7.481 0.319
RESID 23 (K): N 114.220 114.220 116.423 -2.203
RESID 23 (K): HA 4.000 4.000 4.131 -0.131
RESID 23 (K): CA 57.760 57.760 58.078 -0.318
RESID 23 (K): CB 30.800 30.800 32.336 -1.536
RESID 23 (K): H 8.040 8.040 7.412 0.628
RESID 24 (M): N 115.250 115.250 119.373 -4.123
RESID 24 (M): HA 3.950 3.950 3.520 0.430
RESID 24 (M): CA 57.980 57.980 58.850 -0.870
RESID 24 (M): CB 35.500 35.500 32.231 3.269
RESID 24 (M): H 7.610 7.610 7.378 0.232
RESID 25 (F): N 119.090 119.090 115.866 3.224
RESID 25 (F): HA 4.340 4.340 4.587 -0.247
RESID 25 (F): CA 60.030 60.030 59.958 0.072
RESID 25 (F): CB 39.460 39.460 37.500 1.960
RESID 25 (F): H 8.560 8.560 7.759 0.801
RESID 26 (A): N 117.830 117.830 122.330 -4.500
RESID 26 (A): HA 3.930 3.930 3.746 0.184
RESID 26 (A): CA 56.060 56.060 55.074 0.986
RESID 26 (A): CB 18.410 18.410 17.495 0.915
RESID 26 (A): H 8.800 8.800 7.302 1.498
RESID 27 (Q): N 117.550 117.550 118.343 -0.793
RESID 27 (Q): HA 4.050 4.050 3.943 0.107
RESID 27 (Q): CA 59.610 59.610 58.822 0.788
RESID 27 (Q): CB 28.450 28.450 27.847 0.603
RESID 27 (Q): H 7.690 7.690 7.751 -0.061
RESID 28 (Q): N 117.530 117.530 119.840 -2.310
RESID 28 (Q): HA 4.140 4.140 4.052 0.088
RESID 28 (Q): CA 59.180 59.180 58.821 0.359
RESID 28 (Q): CB 28.110 28.110 28.965 -0.855
RESID 28 (Q): H 8.210 8.210 7.506 0.704
RESID 29 (L): N 119.330 119.330 119.391 -0.061
RESID 29 (L): HA 3.930 3.930 4.029 -0.099
RESID 29 (L): CA 58.080 58.080 57.922 0.158
RESID 29 (L): CB 41.900 41.900 41.494 0.406
RESID 29 (L): H 8.540 8.540 8.412 0.128
RESID 30 (R): N 120.880 120.880 117.378 3.502
RESID 30 (R): HA 3.970 3.970 4.092 -0.122
RESID 30 (R): CA 59.790 59.790 59.098 0.692
RESID 30 (R): CB 29.520 29.520 29.483 0.037
RESID 30 (R): H 8.050 8.050 7.817 0.233
RESID 31 (H): N 119.770 119.770 118.498 1.272
RESID 31 (H): HA 4.550 4.550 4.431 0.119
RESID 31 (H): CA 58.080 58.080 58.260 -0.180
RESID 31 (H): CB 30.710 30.710 30.236 0.474
RESID 31 (H): H 8.440 8.440 8.307 0.133
RESID 32 (R): N 115.430 115.430 116.974 -1.544
RESID 32 (R): HA 4.590 4.590 4.481 0.109
RESID 32 (R): CA 55.970 55.970 55.987 -0.017
RESID 32 (R): CB 31.220 31.220 31.480 -0.260
RESID 32 (R): H 7.500 7.500 7.782 -0.282
RESID 33 (G): N 106.730 106.730 108.691 -1.961
RESID 33 (G): CA 46.200 46.200 45.202 0.998
RESID 33 (G): H 7.750 7.750 8.126 -0.376
RESID 34 (L): N 119.980 119.980 117.070 2.910
RESID 34 (L): HA 4.680 4.680 4.846 -0.166
RESID 34 (L): CA 54.150 54.150 53.810 0.340
RESID 34 (L): CB 43.190 43.190 42.649 0.541
RESID 34 (L): H 7.980 7.980 8.426 -0.446
RESID 35 (G): N 108.660 108.660 108.918 -0.258
RESID 35 (G): CA 47.100 47.100 47.691 -0.591
RESID 35 (G): H 8.830 8.830 7.901 0.929
RESID 36 (D): N 115.360 115.360 119.604 -4.244
RESID 36 (D): HA 4.770 4.770 4.565 0.205
RESID 36 (D): CA 54.390 54.390 56.021 -1.631
RESID 36 (D): CB 41.170 41.170 40.725 0.445
RESID 36 (D): H 8.300 8.300 8.026 0.274
RESID 37 (A): N 121.460 121.460 121.190 0.270
RESID 37 (A): HA 4.310 4.310 4.257 0.053
RESID 37 (A): CA 52.950 52.950 53.208 -0.258
RESID 37 (A): CB 20.850 20.850 20.225 0.625
RESID 37 (A): H 7.380 7.380 7.753 -0.373
RESID 38 (V): N 115.660 115.660 116.924 -1.264
RESID 38 (V): HA 4.800 4.800 4.566 0.234
RESID 38 (V): CA 60.040 60.040 60.270 -0.230
RESID 38 (V): CB 35.190 35.190 34.923 0.267
RESID 38 (V): H 7.100 7.100 7.709 -0.609
RESID 39 (R): N 129.230 129.230 128.008 1.222
RESID 39 (R): HA 4.540 4.540 4.479 0.061
RESID 39 (R): CA 54.710 54.710 53.711 0.999
RESID 39 (R): CB 32.320 32.320 30.852 1.468
RESID 39 (R): H 9.730 9.730 8.560 1.170
RESID 40 (V): N 126.240 126.240 124.620 1.620
RESID 40 (V): HA 5.690 5.690 4.761 0.929
RESID 40 (V): CA 60.560 60.560 61.249 -0.689
RESID 40 (V): CB 33.940 33.940 33.745 0.195
RESID 40 (V): H 8.610 8.610 8.630 -0.020
RESID 41 (T): N 117.310 117.310 117.598 -0.288
RESID 41 (T): HA 4.890 4.890 4.864 0.026
RESID 41 (T): CA 60.300 60.300 59.403 0.897
RESID 41 (T): CB 73.890 73.890 71.374 2.516
RESID 41 (T): H 8.870 8.870 8.951 -0.081
RESID 42 (S): N 109.960 109.960 113.488 -3.528
RESID 42 (S): HA 5.720 5.720 4.991 0.729
RESID 42 (S): CA 58.090 58.090 57.855 0.235
RESID 42 (S): CB 65.870 65.870 66.682 -0.812
RESID 42 (S): H 8.060 8.060 8.623 -0.563
RESID 43 (A): N 119.200 119.200 119.588 -0.388
RESID 43 (A): HA 4.260 4.260 5.140 -0.880
RESID 43 (A): CA 51.180 51.180 51.757 -0.577
RESID 43 (A): CB 20.830 20.830 21.829 -0.999
RESID 43 (A): H 8.710 8.710 9.030 -0.320
RESID 44 (G): N 104.090 104.090 106.034 -1.944
RESID 44 (G): CA 42.540 42.540 44.191 -1.651
RESID 44 (G): H 8.670 8.670 8.159 0.511
RESID 45 (T): N 114.060 114.060 116.772 -2.712
RESID 45 (T): HA 4.080 4.080 4.146 -0.066
RESID 45 (T): CA 64.680 64.680 64.203 0.477
RESID 45 (T): CB 67.880 67.880 68.636 -0.756
RESID 45 (T): H 9.120 9.120 8.439 0.681
RESID 46 (G): N 110.380 110.380 107.977 2.403
RESID 46 (G): CA 43.830 43.830 43.922 -0.092
RESID 46 (G): H 8.930 8.930 8.185 0.745
RESID 47 (N): N 113.440 113.440 116.988 -3.548
RESID 47 (N): HA 4.490 4.490 4.281 0.209
RESID 47 (N): CA 51.760 51.760 54.395 -2.635
RESID 47 (N): CB 38.850 38.850 36.518 2.332
RESID 47 (N): H 7.600 7.600 7.647 -0.047
RESID 48 (W): N 117.300 117.300 121.516 -4.216
RESID 48 (W): HA 3.900 3.900 4.242 -0.342
RESID 48 (W): CA 60.860 60.860 60.890 -0.030
RESID 48 (W): CB 28.520 28.520 29.008 -0.488
RESID 48 (W): H 6.920 6.920 8.177 -1.257
RESID 49 (H): N 111.590 111.590 114.287 -2.697
RESID 49 (H): HA 4.880 4.880 4.870 0.010
RESID 49 (H): CA 53.860 53.860 55.383 -1.523
RESID 49 (H): CB 31.040 31.040 29.447 1.593
RESID 49 (H): H 8.620 8.620 8.564 0.056
RESID 50 (V): N 119.010 119.010 120.032 -1.022
RESID 50 (V): HA 3.200 3.200 3.717 -0.517
RESID 50 (V): CA 65.680 65.680 64.625 1.055
RESID 50 (V): CB 31.390 31.390 31.749 -0.359
RESID 50 (V): H 6.880 6.880 7.458 -0.578
RESID 51 (G): N 115.450 115.450 116.144 -0.694
RESID 51 (G): CA 44.940 44.940 45.146 -0.206
RESID 51 (G): H 9.120 9.120 8.909 0.211
RESID 52 (S): N 116.620 116.620 115.492 1.128
RESID 52 (S): HA 4.610 4.610 4.606 0.004
RESID 52 (S): CA 59.310 59.310 57.961 1.349
RESID 52 (S): CB 64.630 64.630 65.292 -0.662
RESID 52 (S): H 8.430 8.430 8.119 0.311
RESID 53 (C): N 118.690 118.690 117.875 0.815
RESID 53 (C): HA 5.100 5.100 5.138 -0.038
RESID 53 (C): CA 57.670 57.670 56.127 1.543
RESID 53 (C): CB 28.350 28.350 31.253 -2.903
RESID 53 (C): H 8.170 8.170 8.325 -0.155
RESID 54 (A): N 118.580 118.580 124.703 -6.123
RESID 54 (A): HA 4.120 4.120 4.153 -0.033
RESID 54 (A): CA 52.640 52.640 53.057 -0.417
RESID 54 (A): CB 16.630 16.630 19.148 -2.518
RESID 54 (A): H 8.420 8.420 8.589 -0.169
RESID 55 (D): N 121.500 121.500 124.273 -2.773
RESID 55 (D): HA 4.340 4.340 4.380 -0.040
RESID 55 (D): CA 55.050 55.050 54.966 0.084
RESID 55 (D): CB 46.060 46.060 42.882 3.178
RESID 55 (D): H 8.470 8.470 8.580 -0.110
RESID 56 (E): N 127.840 127.840 126.543 1.297
RESID 56 (E): HA 4.040 4.040 3.797 0.243
RESID 56 (E): CA 59.640 59.640 59.197 0.443
RESID 56 (E): CB 29.500 29.500 29.251 0.249
RESID 56 (E): H 9.230 9.230 8.844 0.386
RESID 57 (R): N 120.820 120.820 117.930 2.890
RESID 57 (R): HA 3.810 3.810 3.577 0.233
RESID 57 (R): CA 58.150 58.150 58.346 -0.196
RESID 57 (R): CB 27.270 27.270 28.972 -1.702
RESID 57 (R): H 9.220 9.220 8.883 0.337
RESID 58 (A): N 121.590 121.590 122.356 -0.766
RESID 58 (A): HA 4.160 4.160 4.184 -0.024
RESID 58 (A): CA 54.780 54.780 54.390 0.390
RESID 58 (A): CB 18.490 18.490 18.181 0.309
RESID 58 (A): H 6.680 6.680 7.608 -0.928
RESID 59 (A): N 118.970 118.970 121.155 -2.185
RESID 59 (A): HA 3.860 3.860 4.023 -0.163
RESID 59 (A): CA 55.020 55.020 55.329 -0.309
RESID 59 (A): CB 18.070 18.070 18.299 -0.229
RESID 59 (A): H 8.540 8.540 8.456 0.084
RESID 60 (G): N 104.160 104.160 106.554 -2.394
RESID 60 (G): CA 47.270 47.270 46.958 0.312
RESID 60 (G): H 8.210 8.210 7.881 0.329
RESID 61 (V): N 122.820 122.820 123.451 -0.631
RESID 61 (V): HA 3.850 3.850 3.715 0.135
RESID 61 (V): CA 66.250 66.250 66.895 -0.645
RESID 61 (V): CB 31.890 31.890 31.777 0.113
RESID 61 (V): H 7.310 7.310 7.585 -0.275
RESID 62 (L): N 120.310 120.310 118.779 1.531
RESID 62 (L): HA 3.980 3.980 4.204 -0.224
RESID 62 (L): CA 58.950 58.950 58.229 0.721
RESID 62 (L): CB 41.500 41.500 41.411 0.089
RESID 62 (L): H 8.090 8.090 8.361 -0.271
RESID 63 (R): N 119.440 119.440 119.250 0.190
RESID 63 (R): HA 4.180 4.180 4.258 -0.078
RESID 63 (R): CA 59.450 59.450 58.912 0.538
RESID 63 (R): CB 30.380 30.380 29.561 0.819
RESID 63 (R): H 8.740 8.740 8.479 0.261
RESID 64 (A): N 122.560 122.560 121.470 1.090
RESID 64 (A): HA 4.030 4.030 4.104 -0.074
RESID 64 (A): CA 54.540 54.540 54.090 0.451
RESID 64 (A): CB 18.080 18.080 18.323 -0.243
RESID 64 (A): H 7.910 7.910 7.777 0.133
RESID 65 (H): N 112.690 112.690 114.904 -2.214
RESID 65 (H): HA 4.640 4.640 4.673 -0.033
RESID 65 (H): CA 55.500 55.500 55.947 -0.447
RESID 65 (H): CB 30.320 30.320 29.932 0.388
RESID 65 (H): H 7.410 7.410 7.870 -0.460
RESID 66 (G): N 107.440 107.440 106.376 1.064
RESID 66 (G): CA 46.360 46.360 45.205 1.155
RESID 66 (G): H 7.850 7.850 7.573 0.277
RESID 67 (Y): N 119.940 119.940 121.548 -1.608
RESID 67 (Y): HA 4.800 4.800 4.831 -0.031
RESID 67 (Y): CA 57.100 57.100 56.131 0.969
RESID 67 (Y): CB 39.860 39.860 38.951 0.909
RESID 67 (Y): H 8.380 8.380 8.325 0.055
RESID 68 (P): HA 4.560 4.560 4.549 0.011
RESID 68 (P): CA 62.600 62.600 62.793 -0.193
RESID 68 (P): CB 32.810 32.810 32.565 0.245
RESID 69 (T): N 100.660 100.660 106.374 -5.714
RESID 69 (T): HA 4.300 4.300 4.460 -0.160
RESID 69 (T): CA 61.250 61.250 61.055 0.195
RESID 69 (T): CB 70.740 70.740 69.635 1.105
RESID 69 (T): H 7.860 7.860 7.986 -0.126
RESID 70 (D): N 122.880 122.880 122.326 0.554
RESID 70 (D): HA 4.410 4.410 4.487 -0.077
RESID 70 (D): CA 55.870 55.870 55.388 0.482
RESID 70 (D): CB 40.970 40.970 41.488 -0.518
RESID 70 (D): H 7.940 7.940 7.896 0.044
RESID 71 (H): N 121.720 121.720 124.714 -2.994
RESID 71 (H): HA 4.700 4.700 4.761 -0.061
RESID 71 (H): CA 57.390 57.390 55.960 1.430
RESID 71 (H): CB 35.340 35.340 32.424 2.916
RESID 71 (H): H 8.000 8.000 8.155 -0.155
RESID 72 (R): N 125.760 125.760 125.613 0.147
RESID 72 (R): HA 4.290 4.290 4.954 -0.664
RESID 72 (R): CA 54.430 54.430 54.134 0.296
RESID 72 (R): CB 32.310 32.310 32.056 0.254
RESID 72 (R): H 7.230 7.230 8.027 -0.797
RESID 73 (A): N 127.970 127.970 129.030 -1.060
RESID 73 (A): HA 4.630 4.630 4.231 0.399
RESID 73 (A): CA 52.180 52.180 53.003 -0.823
RESID 73 (A): CB 18.900 18.900 20.009 -1.109
RESID 73 (A): H 9.090 9.090 8.174 0.916
RESID 74 (A): N 126.090 126.090 125.076 1.014
RESID 74 (A): HA 4.790 4.790 4.777 0.013
RESID 74 (A): CA 50.970 50.970 50.462 0.507
RESID 74 (A): CB 23.620 23.620 21.978 1.642
RESID 74 (A): H 9.410 9.410 8.379 1.031
RESID 75 (Q): N 123.260 123.260 119.850 3.410
RESID 75 (Q): HA 4.950 4.950 4.669 0.281
RESID 75 (Q): CA 53.550 53.550 53.734 -0.184
RESID 75 (Q): CB 30.050 30.050 31.281 -1.231
RESID 75 (Q): H 8.800 8.800 8.389 0.411
RESID 76 (V): N 125.510 125.510 124.762 0.748
RESID 76 (V): HA 3.300 3.300 3.411 -0.111
RESID 76 (V): CA 63.580 63.580 63.210 0.370
RESID 76 (V): CB 32.490 32.490 30.620 1.870
RESID 76 (V): H 8.550 8.550 7.984 0.566
RESID 77 (G): N 121.850 121.850 116.626 5.224
RESID 77 (G): CA 43.840 43.840 44.250 -0.410
RESID 77 (G): H 10.930 10.930 8.616 2.314
RESID 78 (T): N 115.210 115.210 116.309 -1.099
RESID 78 (T): HA 3.700 3.700 3.995 -0.295
RESID 78 (T): CA 66.440 66.440 66.434 0.006
RESID 78 (T): CB 68.770 68.770 68.857 -0.087
RESID 78 (T): H 8.540 8.540 8.424 0.116
RESID 79 (E): N 119.360 119.360 118.618 0.742
RESID 79 (E): HA 3.960 3.960 4.014 -0.054
RESID 79 (E): CA 59.030 59.030 58.764 0.266
RESID 79 (E): CB 29.060 29.060 28.767 0.293
RESID 79 (E): H 9.110 9.110 8.872 0.238
RESID 80 (H): N 118.380 118.380 116.881 1.499
RESID 80 (H): HA 3.940 3.940 4.247 -0.307
RESID 80 (H): CA 60.420 60.420 58.908 1.512
RESID 80 (H): CB 30.930 30.930 30.297 0.634
RESID 80 (H): H 7.040 7.040 7.510 -0.470
RESID 81 (L): N 114.010 114.010 120.086 -6.076
RESID 81 (L): HA 3.900 3.900 4.070 -0.170
RESID 81 (L): CA 56.680 56.680 56.882 -0.202
RESID 81 (L): CB 40.730 40.730 41.516 -0.786
RESID 81 (L): H 7.850 7.850 8.392 -0.542
RESID 82 (A): N 119.050 119.050 118.714 0.336
RESID 82 (A): HA 4.390 4.390 4.323 0.067
RESID 82 (A): CA 51.200 51.200 51.663 -0.462
RESID 82 (A): CB 19.180 19.180 18.518 0.662
RESID 82 (A): H 6.950 6.950 7.366 -0.416
RESID 83 (A): N 122.500 122.500 122.214 0.286
RESID 83 (A): HA 3.760 3.760 4.095 -0.335
RESID 83 (A): CA 53.350 53.350 51.565 1.785
RESID 83 (A): CB 17.320 17.320 19.290 -1.970
RESID 83 (A): H 7.280 7.280 7.265 0.015
RESID 84 (D): N 118.740 118.740 120.816 -2.076
RESID 84 (D): HA 4.410 4.410 4.744 -0.334
RESID 84 (D): CA 57.640 57.640 56.292 1.348
RESID 84 (D): CB 42.900 42.900 42.233 0.667
RESID 84 (D): H 8.440 8.440 8.398 0.042
RESID 85 (L): N 115.180 115.180 118.541 -3.361
RESID 85 (L): HA 4.180 4.180 4.872 -0.692
RESID 85 (L): CA 55.040 55.040 53.867 1.173
RESID 85 (L): CB 45.170 45.170 44.714 0.456
RESID 85 (L): H 7.280 7.280 8.249 -0.969
RESID 86 (L): N 128.140 128.140 127.514 0.626
RESID 86 (L): HA 4.690 4.690 4.899 -0.209
RESID 86 (L): CA 55.380 55.380 53.769 1.611
RESID 86 (L): CB 42.170 42.170 42.618 -0.448
RESID 86 (L): H 8.780 8.780 9.103 -0.323
RESID 87 (V): N 122.630 122.630 127.121 -4.491
RESID 87 (V): HA 4.630 4.630 4.932 -0.302
RESID 87 (V): CA 59.910 59.910 61.305 -1.395
RESID 87 (V): CB 30.840 30.840 30.895 -0.055
RESID 87 (V): H 9.010 9.010 9.051 -0.041
RESID 88 (A): N 129.820 129.820 131.745 -1.925
RESID 88 (A): HA 4.520 4.520 4.904 -0.384
RESID 88 (A): CA 50.780 50.780 51.491 -0.711
RESID 88 (A): CB 20.780 20.780 21.146 -0.366
RESID 88 (A): H 8.590 8.590 9.224 -0.634
RESID 89 (L): N 129.280 129.280 119.579 9.701
RESID 89 (L): HA 4.310 4.310 4.673 -0.363
RESID 89 (L): CA 55.450 55.450 54.941 0.509
RESID 89 (L): CB 38.020 38.020 41.922 -3.902
RESID 89 (L): H 8.570 8.570 8.602 -0.032
RESID 90 (D): N 126.910 126.910 117.172 9.738
RESID 90 (D): HA 4.800 4.800 4.656 0.144
RESID 90 (D): CA 52.950 52.950 53.114 -0.164
RESID 90 (D): CB 43.810 43.810 42.945 0.865
RESID 90 (D): H 11.450 11.450 7.451 3.999
RESID 91 (R): N 116.950 116.950 120.324 -3.374
RESID 91 (R): HA 4.020 4.020 3.901 0.119
RESID 91 (R): CA 58.830 58.830 59.200 -0.370
RESID 91 (R): CB 30.280 30.280 29.787 0.493
RESID 91 (R): H 8.650 8.650 8.713 -0.063
RESID 92 (N): N 120.740 120.740 118.541 2.199
RESID 92 (N): HA 4.380 4.380 4.541 -0.161
RESID 92 (N): CA 56.130 56.130 55.621 0.509
RESID 92 (N): CB 37.620 37.620 38.078 -0.458
RESID 92 (N): H 8.610 8.610 7.912 0.698
RESID 93 (H): N 121.170 121.170 120.259 0.911
RESID 93 (H): HA 4.190 4.190 4.196 -0.006
RESID 93 (H): CA 59.510 59.510 59.148 0.362
RESID 93 (H): CB 31.380 31.380 29.676 1.704
RESID 93 (H): H 7.430 7.430 8.653 -1.223
RESID 94 (A): N 118.270 118.270 120.924 -2.654
RESID 94 (A): HA 3.740 3.740 3.958 -0.218
RESID 94 (A): CA 55.500 55.500 55.448 0.052
RESID 94 (A): CB 17.970 17.970 18.331 -0.361
RESID 94 (A): H 7.190 7.190 7.982 -0.792
RESID 95 (R): N 117.190 117.190 119.252 -2.062
RESID 95 (R): HA 3.910 3.910 4.035 -0.124
RESID 95 (R): CA 59.500 59.500 59.290 0.210
RESID 95 (R): CB 30.230 30.230 30.018 0.212
RESID 95 (R): H 7.600 7.600 7.526 0.074
RESID 96 (L): N 120.700 120.700 119.704 0.996
RESID 96 (L): HA 4.080 4.080 3.958 0.122
RESID 96 (L): CA 57.900 57.900 57.764 0.136
RESID 96 (L): CB 41.340 41.340 41.676 -0.336
RESID 96 (L): H 7.990 7.990 8.039 -0.049
RESID 97 (L): N 118.390 118.390 118.263 0.127
RESID 97 (L): HA 3.910 3.910 3.829 0.081
RESID 97 (L): CA 58.100 58.100 58.054 0.046
RESID 97 (L): CB 41.890 41.890 41.164 0.725
RESID 97 (L): H 8.210 8.210 8.346 -0.136
RESID 98 (R): N 117.470 117.470 118.426 -0.956
RESID 98 (R): HA 4.480 4.480 4.095 0.385
RESID 98 (R): CA 58.360 58.360 59.092 -0.732
RESID 98 (R): CB 28.740 28.740 29.613 -0.873
RESID 98 (R): H 7.740 7.740 7.742 -0.002
RESID 99 (Q): N 121.400 121.400 118.531 2.869
RESID 99 (Q): HA 4.070 4.070 4.227 -0.157
RESID 99 (Q): CA 58.680 58.680 58.209 0.471
RESID 99 (Q): CB 28.320 28.320 28.503 -0.183
RESID 99 (Q): H 8.030 8.030 8.041 -0.011
RESID 100 (L): N 118.940 118.940 118.304 0.636
RESID 100 (L): HA 4.260 4.260 4.375 -0.115
RESID 100 (L): CA 55.460 55.460 55.579 -0.119
RESID 100 (L): CB 42.240 42.240 42.534 -0.294
RESID 100 (L): H 7.780 7.780 8.270 -0.490
RESID 101 (G): N 105.740 105.740 104.305 1.435
RESID 101 (G): CA 45.030 45.030 44.684 0.346
RESID 101 (G): H 7.700 7.700 7.723 -0.023
RESID 102 (V): N 122.330 122.330 121.834 0.496
RESID 102 (V): HA 3.630 3.630 4.114 -0.484
RESID 102 (V): CA 63.600 63.600 61.944 1.657
RESID 102 (V): CB 31.490 31.490 33.272 -1.782
RESID 102 (V): H 7.520 7.520 8.026 -0.506
RESID 103 (E): N 128.990 128.990 113.996 14.994
RESID 103 (E): HA 4.170 4.170 4.447 -0.277
RESID 103 (E): CA 56.920 56.920 55.098 1.822
RESID 103 (E): CB 28.950 28.950 32.683 -3.733
RESID 103 (E): H 9.210 9.210 8.045 1.165
RESID 104 (A): N 124.410 124.410 122.920 1.490
RESID 104 (A): HA 3.760 3.760 4.204 -0.444
RESID 104 (A): CA 55.640 55.640 55.051 0.589
RESID 104 (A): CB 18.140 18.140 18.718 -0.578
RESID 104 (A): H 8.500 8.500 8.671 -0.171
RESID 105 (A): N 115.110 115.110 120.103 -4.993
RESID 105 (A): HA 4.130 4.130 4.193 -0.063
RESID 105 (A): CA 54.040 54.040 54.731 -0.691
RESID 105 (A): CB 19.060 19.060 18.574 0.486
RESID 105 (A): H 8.270 8.270 8.334 -0.064
RESID 106 (R): N 115.080 115.080 114.801 0.279
RESID 106 (R): HA 4.460 4.460 4.754 -0.294
RESID 106 (R): CA 56.510 56.510 56.823 -0.313
RESID 106 (R): CB 32.370 32.370 31.941 0.429
RESID 106 (R): H 7.740 7.740 7.763 -0.023
RESID 107 (V): N 118.170 118.170 121.369 -3.199
RESID 107 (V): HA 5.070 5.070 4.147 0.923
RESID 107 (V): CA 60.640 60.640 62.177 -1.537
RESID 107 (V): CB 33.600 33.600 32.544 1.056
RESID 107 (V): H 7.290 7.290 8.407 -1.117
RESID 108 (R): N 124.250 124.250 127.561 -3.311
RESID 108 (R): HA 4.620 4.620 4.656 -0.036
RESID 108 (R): CA 51.890 51.890 53.166 -1.276
RESID 108 (R): CB 34.980 34.980 34.384 0.596
RESID 108 (R): H 8.420 8.420 9.187 -0.767
RESID 109 (M): N 119.570 119.570 121.949 -2.379
RESID 109 (M): HA 4.960 4.960 4.982 -0.022
RESID 109 (M): CA 53.820 53.820 54.602 -0.782
RESID 109 (M): CB 30.680 30.680 32.258 -1.577
RESID 109 (M): H 8.890 8.890 8.566 0.324
RESID 110 (L): N 128.660 128.660 127.400 1.260
RESID 110 (L): HA 3.960 3.960 4.239 -0.279
RESID 110 (L): CA 59.600 59.600 59.115 0.485
RESID 110 (L): CB 41.080 41.080 41.957 -0.877
RESID 110 (L): H 9.200 9.200 9.136 0.064
RESID 111 (R): N 111.910 111.910 116.010 -4.100
RESID 111 (R): HA 3.950 3.950 4.126 -0.176
RESID 111 (R): CA 59.920 59.920 58.324 1.597
RESID 111 (R): CB 28.500 28.500 29.508 -1.008
RESID 111 (R): H 8.930 8.930 8.614 0.316
RESID 112 (S): N 114.800 114.800 115.586 -0.786
RESID 112 (S): HA 4.290 4.290 4.299 -0.009
RESID 112 (S): CA 60.880 60.880 59.945 0.935
RESID 112 (S): CB 63.190 63.190 62.560 0.629
RESID 112 (S): H 7.680 7.680 7.776 -0.096
RESID 113 (F): N 119.260 119.260 118.247 1.013
RESID 113 (F): HA 4.350 4.350 4.541 -0.191
RESID 113 (F): CA 59.930 59.930 58.620 1.310
RESID 113 (F): CB 39.720 39.720 39.776 -0.056
RESID 113 (F): H 7.600 7.600 7.706 -0.106
RESID 114 (D): N 121.170 121.170 121.267 -0.097
RESID 114 (D): HA 5.020 5.020 5.152 -0.132
RESID 114 (D): CA 51.100 51.100 51.425 -0.325
RESID 114 (D): CB 42.510 42.510 42.255 0.255
RESID 114 (D): H 7.430 7.430 7.624 -0.194
RESID 115 (P): HA 4.490 4.490 4.430 0.060
RESID 115 (P): CA 64.350 64.350 64.239 0.111
RESID 115 (P): CB 32.270 32.270 32.235 0.035
RESID 116 (R): N 117.910 117.910 116.850 1.060
RESID 116 (R): HA 4.270 4.270 4.347 -0.077
RESID 116 (R): CA 56.450 56.450 56.537 -0.087
RESID 116 (R): CB 29.960 29.960 30.778 -0.818
RESID 116 (R): H 8.580 8.580 8.372 0.208
RESID 117 (S): N 116.130 116.130 115.803 0.327
RESID 117 (S): HA 3.980 3.980 4.383 -0.403
RESID 117 (S): CA 59.790 59.790 58.730 1.060
RESID 117 (S): CB 63.760 63.760 62.008 1.752
RESID 117 (S): H 7.950 7.950 7.579 0.371
RESID 118 (G): N 110.080 110.080 111.765 -1.685
RESID 118 (G): CA 45.370 45.370 47.069 -1.698
RESID 118 (G): H 8.150 8.150 8.538 -0.388
RESID 119 (T): HA 4.020 4.020 4.402 -0.382
RESID 119 (T): CA 63.290 63.290 62.306 0.984
RESID 119 (T): CB 69.140 69.140 71.620 -2.480
RESID 120 (H): HA 4.570 4.570 4.843 -0.273
RESID 120 (H): CA 56.010 56.010 54.153 1.857
RESID 120 (H): CB 30.990 30.990 32.259 -1.269
RESID 121 (A): N 125.880 125.880 125.583 0.297
RESID 121 (A): HA 4.340 4.340 4.491 -0.151
RESID 121 (A): CA 51.510 51.510 51.417 0.093
RESID 121 (A): CB 18.600 18.600 20.343 -1.743
RESID 121 (A): H 7.980 7.980 8.379 -0.399
RESID 122 (L): N 119.810 119.810 121.969 -2.159
RESID 122 (L): HA 4.280 4.280 4.425 -0.145
RESID 122 (L): CA 54.490 54.490 54.284 0.206
RESID 122 (L): CB 43.700 43.700 41.161 2.539
RESID 122 (L): H 7.810 7.810 8.260 -0.450
RESID 123 (D): N 119.050 119.050 117.234 1.816
RESID 123 (D): HA 4.570 4.570 4.560 0.010
RESID 123 (D): CA 55.320 55.320 53.714 1.606
RESID 123 (D): CB 42.670 42.670 42.676 -0.006
RESID 123 (D): H 8.270 8.270 7.503 0.767
RESID 124 (V): N 121.970 121.970 124.201 -2.231
RESID 124 (V): HA 4.260 4.260 4.326 -0.066
RESID 124 (V): CA 62.310 62.310 61.208 1.102
RESID 124 (V): CB 30.780 30.780 33.746 -2.966
RESID 124 (V): H 7.930 7.930 8.096 -0.166
RESID 125 (E): N 129.490 129.490 126.622 2.868
RESID 125 (E): HA 4.080 4.080 4.156 -0.076
RESID 125 (E): CA 57.010 57.010 56.329 0.681
RESID 125 (E): CB 29.800 29.800 30.359 -0.559
RESID 125 (E): H 9.100 9.100 8.529 0.571
RESID 126 (D): N 122.300 122.300 117.993 4.307
RESID 126 (D): HA 4.110 4.110 4.735 -0.625
RESID 126 (D): CA 51.720 51.720 52.411 -0.691
RESID 126 (D): CB 42.520 42.520 40.970 1.550
RESID 126 (D): H 8.630 8.630 8.183 0.447
RESID 127 (P): HA 4.550 4.550 4.411 0.139
RESID 127 (P): CA 62.600 62.600 62.819 -0.219
RESID 127 (P): CB 30.980 30.980 32.104 -1.124
RESID 128 (Y): N 122.380 122.380 122.260 0.120
RESID 128 (Y): HA 3.800 3.800 4.308 -0.508
RESID 128 (Y): CA 63.120 63.120 59.871 3.249
RESID 128 (Y): CB 39.390 39.390 38.742 0.648
RESID 128 (Y): H 8.670 8.670 8.101 0.569
RESID 129 (Y): N 116.300 116.300 116.374 -0.074
RESID 129 (Y): HA 4.490 4.490 4.954 -0.464
RESID 129 (Y): CA 58.480 58.480 58.591 -0.111
RESID 129 (Y): CB 36.660 36.660 38.530 -1.870
RESID 129 (Y): H 8.680 8.680 7.542 1.138
RESID 130 (G): N 110.870 110.870 109.103 1.767
RESID 130 (G): CA 44.080 44.080 44.935 -0.855
RESID 130 (G): H 8.060 8.060 8.453 -0.393
RESID 131 (D): N 121.590 121.590 119.032 2.558
RESID 131 (D): HA 5.070 5.070 4.704 0.366
RESID 131 (D): CA 52.000 52.000 51.916 0.083
RESID 131 (D): CB 43.600 43.600 42.694 0.906
RESID 131 (D): H 9.290 9.290 7.993 1.297
RESID 132 (H): HA 4.110 4.110 3.855 0.255
RESID 132 (H): CA 61.570 61.570 58.940 2.630
RESID 132 (H): CB 30.480 30.480 30.156 0.324
RESID 133 (S): N 115.370 115.370 113.587 1.783
RESID 133 (S): HA 4.180 4.180 4.030 0.150
RESID 133 (S): CA 62.070 62.070 61.707 0.363
RESID 133 (S): CB 62.160 62.160 63.068 -0.908
RESID 133 (S): H 8.420 8.420 7.879 0.541
RESID 134 (D): N 123.360 123.360 121.467 1.893
RESID 134 (D): HA 4.530 4.530 4.491 0.039
RESID 134 (D): CA 58.040 58.040 56.803 1.237
RESID 134 (D): CB 40.810 40.810 39.996 0.814
RESID 134 (D): H 7.980 7.980 7.766 0.214
RESID 135 (F): N 118.940 118.940 119.425 -0.485
RESID 135 (F): HA 3.800 3.800 4.379 -0.579
RESID 135 (F): CA 62.820 62.820 59.882 2.938
RESID 135 (F): CB 39.350 39.350 38.273 1.077
RESID 135 (F): H 7.850 7.850 7.283 0.567
RESID 136 (E): N 121.410 121.410 118.168 3.242
RESID 136 (E): HA 4.180 4.180 4.195 -0.015
RESID 136 (E): CA 59.500 59.500 58.932 0.568
RESID 136 (E): CB 28.990 28.990 29.209 -0.220
RESID 136 (E): H 8.150 8.150 7.922 0.228
RESID 137 (E): N 121.530 121.530 121.926 -0.396
RESID 137 (E): HA 4.290 4.290 4.092 0.198
RESID 137 (E): CA 59.400 59.400 59.280 0.120
RESID 137 (E): CB 28.890 28.890 29.048 -0.158
RESID 137 (E): H 7.870 7.870 8.384 -0.514
RESID 138 (V): N 119.930 119.930 119.812 0.118
RESID 138 (V): HA 3.480 3.480 3.627 -0.147
RESID 138 (V): CA 67.080 67.080 66.282 0.798
RESID 138 (V): CB 31.350 31.350 31.567 -0.217
RESID 138 (V): H 7.770 7.770 7.576 0.194
RESID 139 (F): N 119.130 119.130 121.192 -2.062
RESID 139 (F): HA 3.560 3.560 3.969 -0.409
RESID 139 (F): CA 62.680 62.680 61.658 1.022
RESID 139 (F): CB 39.170 39.170 38.687 0.483
RESID 139 (F): H 8.050 8.050 7.956 0.094
RESID 140 (A): N 121.040 121.040 122.217 -1.177
RESID 140 (A): HA 3.990 3.990 4.162 -0.172
RESID 140 (A): CA 55.120 55.120 54.842 0.278
RESID 140 (A): CB 18.300 18.300 18.322 -0.022
RESID 140 (A): H 8.010 8.010 8.381 -0.371
RESID 141 (V): N 118.550 118.550 118.725 -0.175
RESID 141 (V): HA 3.810 3.810 3.453 0.357
RESID 141 (V): CA 65.600 65.600 66.762 -1.162
RESID 141 (V): CB 31.450 31.450 31.602 -0.152
RESID 141 (V): H 8.300 8.300 8.029 0.271
RESID 142 (I): N 121.410 121.410 119.372 2.038
RESID 142 (I): HA 3.390 3.390 3.462 -0.072
RESID 142 (I): CA 66.050 66.050 65.289 0.761
RESID 142 (I): CB 37.310 37.310 37.780 -0.470
RESID 142 (I): H 8.150 8.150 8.173 -0.023
RESID 143 (E): N 119.630 119.630 120.085 -0.455
RESID 143 (E): HA 3.540 3.540 3.779 -0.239
RESID 143 (E): CA 59.760 59.760 59.300 0.460
RESID 143 (E): CB 29.730 29.730 28.808 0.922
RESID 143 (E): H 8.640 8.640 8.212 0.428
RESID 144 (S): N 110.920 110.920 115.100 -4.180
RESID 144 (S): HA 4.230 4.230 4.267 -0.037
RESID 144 (S): CA 60.810 60.810 61.293 -0.483
RESID 144 (S): CB 63.610 63.610 63.313 0.297
RESID 144 (S): H 7.640 7.640 7.917 -0.277
RESID 145 (A): N 123.110 123.110 124.383 -1.273
RESID 145 (A): HA 4.120 4.120 4.367 -0.247
RESID 145 (A): CA 53.400 53.400 53.968 -0.568
RESID 145 (A): CB 20.880 20.880 18.228 2.652
RESID 145 (A): H 7.500 7.500 7.651 -0.151
RESID 146 (L): N 114.220 114.220 119.679 -5.459
RESID 146 (L): HA 3.940 3.940 3.881 0.059
RESID 146 (L): CA 59.050 59.050 59.445 -0.395
RESID 146 (L): CB 39.460 39.460 39.413 0.047
RESID 146 (L): H 7.410 7.410 8.167 -0.757
RESID 147 (P): HA 4.450 4.450 4.342 0.108
RESID 147 (P): CA 67.840 67.840 64.462 3.378
RESID 147 (P): CB 31.220 31.220 31.033 0.187
RESID 148 (G): N 102.590 102.590 106.220 -3.630
RESID 148 (G): CA 47.260 47.260 45.606 1.653
RESID 148 (G): H 7.960 7.960 7.868 0.092
RESID 149 (L): N 128.060 128.060 123.420 4.640
RESID 149 (L): HA 3.630 3.630 3.502 0.128
RESID 149 (L): CA 57.350 57.350 56.543 0.807
RESID 149 (L): CB 41.200 41.200 41.113 0.087
RESID 149 (L): H 7.620 7.620 8.223 -0.603
RESID 150 (H): N 120.730 120.730 118.816 1.914
RESID 150 (H): HA 4.170 4.170 4.084 0.086
RESID 150 (H): CA 62.380 62.380 61.748 0.632
RESID 150 (H): CB 30.510 30.510 29.834 0.676
RESID 150 (H): H 8.430 8.430 8.437 -0.007
RESID 151 (D): N 118.170 118.170 119.691 -1.521
RESID 151 (D): HA 4.420 4.420 4.399 0.021
RESID 151 (D): CA 57.810 57.810 58.059 -0.249
RESID 151 (D): CB 40.030 40.030 40.615 -0.585
RESID 151 (D): H 7.820 7.820 8.286 -0.466
RESID 152 (W): N 122.780 122.780 122.032 0.748
RESID 152 (W): HA 4.110 4.110 4.677 -0.567
RESID 152 (W): CA 62.610 62.610 60.831 1.779
RESID 152 (W): CB 29.790 29.790 30.234 -0.444
RESID 152 (W): H 7.900 7.900 7.939 -0.039
RESID 153 (V): N 119.460 119.460 117.260 2.200
RESID 153 (V): HA 3.350 3.350 3.881 -0.531
RESID 153 (V): CA 66.980 66.980 66.226 0.754
RESID 153 (V): CB 31.900 31.900 30.862 1.038
RESID 153 (V): H 8.560 8.560 8.616 -0.056
RESID 154 (D): N 120.500 120.500 121.491 -0.991
RESID 154 (D): HA 4.200 4.200 4.340 -0.140
RESID 154 (D): CA 57.570 57.570 58.521 -0.951
RESID 154 (D): CB 39.860 39.860 40.885 -1.025
RESID 154 (D): H 8.530 8.530 8.743 -0.213
RESID 155 (E): N 120.090 120.090 119.661 0.429
RESID 155 (E): HA 3.930 3.930 3.940 -0.010
RESID 155 (E): CA 59.160 59.160 59.264 -0.104
RESID 155 (E): CB 29.290 29.290 29.320 -0.030
RESID 155 (E): H 7.870 7.870 8.372 -0.502
RESID 156 (R): N 119.230 119.230 119.144 0.086
RESID 156 (R): HA 3.810 3.810 4.001 -0.191
RESID 156 (R): CA 56.990 56.990 57.138 -0.148
RESID 156 (R): CB 29.110 29.110 29.231 -0.121
RESID 156 (R): H 7.660 7.660 7.886 -0.226
RESID 157 (L): N 118.790 118.790 117.362 1.428
RESID 157 (L): HA 4.100 4.100 4.210 -0.110
RESID 157 (L): CA 56.680 56.680 57.776 -1.096
RESID 157 (L): CB 41.690 41.690 40.789 0.901
RESID 157 (L): H 8.470 8.470 8.352 0.118
RESID 158 (A): N 120.760 120.760 122.321 -1.561
RESID 158 (A): HA 4.190 4.190 4.153 0.037
RESID 158 (A): CA 53.280 53.280 54.605 -1.325
RESID 158 (A): CB 18.390 18.390 18.823 -0.433
RESID 158 (A): H 7.490 7.490 7.646 -0.156
RESID 159 (R): N 117.810 117.810 116.602 1.208
RESID 159 (R): HA 4.210 4.210 4.096 0.114
RESID 159 (R): CA 56.780 56.780 57.660 -0.880
RESID 159 (R): CB 30.530 30.530 29.848 0.682
RESID 159 (R): H 7.650 7.650 7.957 -0.307
RESID 160 (N): N 118.560 118.560 117.743 0.817
RESID 160 (N): HA 4.740 4.740 4.541 0.199
RESID 160 (N): CA 53.250 53.250 55.495 -2.244
RESID 160 (N): CB 39.170 39.170 38.472 0.698
RESID 160 (N): H 8.100 8.100 8.110 -0.010
RESID 161 (G): N 108.900 108.900 107.046 1.854
RESID 161 (G): CA 44.730 44.730 44.023 0.707
RESID 161 (G): H 7.980 7.980 7.474 0.506
RESID 162 (P): HA 4.460 4.460 4.472 -0.012
RESID 162 (P): CA 63.450 63.450 63.071 0.380
RESID 162 (P): CB 32.200 32.200 30.260 1.940
N HA C CA CB H
RESID 2 (S): 0.792 -0.232 ----- 1.025 -1.725 0.331
RESID 3 (D): 0.480 0.114 ----- -0.157 0.791 -0.123
RESID 4 (P): ----- -0.113 ----- 0.282 -0.698 -----
RESID 5 (L): 2.231 0.030 ----- 0.344 1.438 -0.616
RESID 6 (H): 9.137 0.938 ----- -2.228 0.527 1.413
RESID 7 (V): 0.678 -0.468 ----- -0.381 2.188 -0.187
RESID 8 (T): -0.795 0.467 ----- -0.438 1.050 -0.977
RESID 9 (F): -3.214 0.230 ----- 0.047 3.577 -0.150
RESID 10 (V): -1.440 0.398 ----- -0.448 3.623 -0.495
RESID 11 (C): -3.105 -1.213 ----- 1.357 -1.079 -0.774
RESID 12 (T): ----- 1.026 ----- 0.126 0.909 -----
RESID 13 (G): ----- ----- ----- 1.399 ----- -----
RESID 14 (N): -1.451 -0.476 ----- 1.093 2.656 0.988
RESID 15 (I): -8.918 -0.133 ----- 1.297 2.754 -0.485
RESID 16 (C): -5.669 0.307 ----- -0.243 0.313 -0.663
RESID 18 (S): 7.023 -0.350 ----- -0.720 3.404 3.016
RESID 19 (P): ----- -0.174 ----- 0.100 -2.205 -----
RESID 20 (M): -6.374 -0.270 ----- 2.020 1.586 -1.161
RESID 21 (A): -1.855 -0.424 ----- 0.683 -1.244 -0.849
RESID 22 (E): -3.234 -0.387 ----- -0.168 0.059 0.319
RESID 23 (K): -2.203 -0.131 ----- -0.318 -1.536 0.628
RESID 24 (M): -4.123 0.430 ----- -0.870 3.269 0.232
RESID 25 (F): 3.224 -0.247 ----- 0.072 1.960 0.801
RESID 26 (A): -4.500 0.184 ----- 0.986 0.915 1.498
RESID 27 (Q): -0.793 0.107 ----- 0.788 0.603 -0.061
RESID 28 (Q): -2.310 0.088 ----- 0.359 -0.855 0.704
RESID 29 (L): -0.061 -0.099 ----- 0.158 0.406 0.128
RESID 30 (R): 3.502 -0.122 ----- 0.692 0.037 0.233
RESID 31 (H): 1.272 0.119 ----- -0.180 0.474 0.133
RESID 32 (R): -1.544 0.109 ----- -0.017 -0.260 -0.282
RESID 33 (G): -1.961 ----- ----- 0.998 ----- -0.376
RESID 34 (L): 2.910 -0.166 ----- 0.340 0.541 -0.446
RESID 35 (G): -0.258 ----- ----- -0.591 ----- 0.929
RESID 36 (D): -4.244 0.205 ----- -1.631 0.445 0.274
RESID 37 (A): 0.270 0.053 ----- -0.258 0.625 -0.373
RESID 38 (V): -1.264 0.234 ----- -0.230 0.267 -0.609
RESID 39 (R): 1.222 0.061 ----- 0.999 1.468 1.170
RESID 40 (V): 1.620 0.929 ----- -0.689 0.195 -0.020
RESID 41 (T): -0.288 0.026 ----- 0.897 2.516 -0.081
RESID 42 (S): -3.528 0.729 ----- 0.235 -0.812 -0.563
RESID 43 (A): -0.388 -0.880 ----- -0.577 -0.999 -0.320
RESID 44 (G): -1.944 ----- ----- -1.651 ----- 0.511
RESID 45 (T): -2.712 -0.066 ----- 0.477 -0.756 0.681
RESID 46 (G): 2.403 ----- ----- -0.092 ----- 0.745
RESID 47 (N): -3.548 0.209 ----- -2.635 2.332 -0.047
RESID 48 (W): -4.216 -0.342 ----- -0.030 -0.488 -1.257
RESID 49 (H): -2.697 0.010 ----- -1.523 1.593 0.056
RESID 50 (V): -1.022 -0.517 ----- 1.055 -0.359 -0.578
RESID 51 (G): -0.694 ----- ----- -0.206 ----- 0.211
RESID 52 (S): 1.128 0.004 ----- 1.349 -0.662 0.311
RESID 53 (C): 0.815 -0.038 ----- 1.543 -2.903 -0.155
RESID 54 (A): -6.123 -0.033 ----- -0.417 -2.518 -0.169
RESID 55 (D): -2.773 -0.040 ----- 0.084 3.178 -0.110
RESID 56 (E): 1.297 0.243 ----- 0.443 0.249 0.386
RESID 57 (R): 2.890 0.233 ----- -0.196 -1.702 0.337
RESID 58 (A): -0.766 -0.024 ----- 0.390 0.309 -0.928
RESID 59 (A): -2.185 -0.163 ----- -0.309 -0.229 0.084
RESID 60 (G): -2.394 ----- ----- 0.312 ----- 0.329
RESID 61 (V): -0.631 0.135 ----- -0.645 0.113 -0.275
RESID 62 (L): 1.531 -0.224 ----- 0.721 0.089 -0.271
RESID 63 (R): 0.190 -0.078 ----- 0.538 0.819 0.261
RESID 64 (A): 1.090 -0.074 ----- 0.451 -0.243 0.133
RESID 65 (H): -2.214 -0.033 ----- -0.447 0.388 -0.460
RESID 66 (G): 1.064 ----- ----- 1.155 ----- 0.277
RESID 67 (Y): -1.608 -0.031 ----- 0.969 0.909 0.055
RESID 68 (P): ----- 0.011 ----- -0.193 0.245 -----
RESID 69 (T): -5.714 -0.160 ----- 0.195 1.105 -0.126
RESID 70 (D): 0.554 -0.077 ----- 0.482 -0.518 0.044
RESID 71 (H): -2.994 -0.061 ----- 1.430 2.916 -0.155
RESID 72 (R): 0.147 -0.664 ----- 0.296 0.254 -0.797
RESID 73 (A): -1.060 0.399 ----- -0.823 -1.109 0.916
RESID 74 (A): 1.014 0.013 ----- 0.507 1.642 1.031
RESID 75 (Q): 3.410 0.281 ----- -0.184 -1.231 0.411
RESID 76 (V): 0.748 -0.111 ----- 0.370 1.870 0.566
RESID 77 (G): 5.224 ----- ----- -0.410 ----- 2.314
RESID 78 (T): -1.099 -0.295 ----- 0.006 -0.087 0.116
RESID 79 (E): 0.742 -0.054 ----- 0.266 0.293 0.238
RESID 80 (H): 1.499 -0.307 ----- 1.512 0.634 -0.470
RESID 81 (L): -6.076 -0.170 ----- -0.202 -0.786 -0.542
RESID 82 (A): 0.336 0.067 ----- -0.462 0.662 -0.416
RESID 83 (A): 0.286 -0.335 ----- 1.785 -1.970 0.015
RESID 84 (D): -2.076 -0.334 ----- 1.348 0.667 0.042
RESID 85 (L): -3.361 -0.692 ----- 1.173 0.456 -0.969
RESID 86 (L): 0.626 -0.209 ----- 1.611 -0.448 -0.323
RESID 87 (V): -4.491 -0.302 ----- -1.395 -0.055 -0.041
RESID 88 (A): -1.925 -0.384 ----- -0.711 -0.366 -0.634
RESID 89 (L): 9.701 -0.363 ----- 0.509 -3.902 -0.032
RESID 90 (D): 9.738 0.144 ----- -0.164 0.865 3.999
RESID 91 (R): -3.374 0.119 ----- -0.370 0.493 -0.063
RESID 92 (N): 2.199 -0.161 ----- 0.509 -0.458 0.698
RESID 93 (H): 0.911 -0.006 ----- 0.362 1.704 -1.223
RESID 94 (A): -2.654 -0.218 ----- 0.052 -0.361 -0.792
RESID 95 (R): -2.062 -0.124 ----- 0.210 0.212 0.074
RESID 96 (L): 0.996 0.122 ----- 0.136 -0.336 -0.049
RESID 97 (L): 0.127 0.081 ----- 0.046 0.725 -0.136
RESID 98 (R): -0.956 0.385 ----- -0.732 -0.873 -0.002
RESID 99 (Q): 2.869 -0.157 ----- 0.471 -0.183 -0.011
RESID 100 (L): 0.636 -0.115 ----- -0.119 -0.294 -0.490
RESID 101 (G): 1.435 ----- ----- 0.346 ----- -0.023
RESID 102 (V): 0.496 -0.484 ----- 1.657 -1.782 -0.506
RESID 103 (E): 14.994 -0.277 ----- 1.822 -3.733 1.165
RESID 104 (A): 1.490 -0.444 ----- 0.589 -0.578 -0.171
RESID 105 (A): -4.993 -0.063 ----- -0.691 0.486 -0.064
RESID 106 (R): 0.279 -0.294 ----- -0.313 0.429 -0.023
RESID 107 (V): -3.199 0.923 ----- -1.537 1.056 -1.117
RESID 108 (R): -3.311 -0.036 ----- -1.276 0.596 -0.767
RESID 109 (M): -2.379 -0.022 ----- -0.782 -1.577 0.324
RESID 110 (L): 1.260 -0.279 ----- 0.485 -0.877 0.064
RESID 111 (R): -4.100 -0.176 ----- 1.597 -1.008 0.316
RESID 112 (S): -0.786 -0.009 ----- 0.935 0.629 -0.096
RESID 113 (F): 1.013 -0.191 ----- 1.310 -0.056 -0.106
RESID 114 (D): -0.097 -0.132 ----- -0.325 0.255 -0.194
RESID 115 (P): ----- 0.060 ----- 0.111 0.035 -----
RESID 116 (R): 1.060 -0.077 ----- -0.087 -0.818 0.208
RESID 117 (S): 0.327 -0.403 ----- 1.060 1.752 0.371
RESID 118 (G): -1.685 ----- ----- -1.698 ----- -0.388
RESID 119 (T): ----- -0.382 ----- 0.984 -2.480 -----
RESID 120 (H): ----- -0.273 ----- 1.857 -1.269 -----
RESID 121 (A): 0.297 -0.151 ----- 0.093 -1.743 -0.399
RESID 122 (L): -2.159 -0.145 ----- 0.206 2.539 -0.450
RESID 123 (D): 1.816 0.010 ----- 1.606 -0.006 0.767
RESID 124 (V): -2.231 -0.066 ----- 1.102 -2.966 -0.166
RESID 125 (E): 2.868 -0.076 ----- 0.681 -0.559 0.571
RESID 126 (D): 4.307 -0.625 ----- -0.691 1.550 0.447
RESID 127 (P): ----- 0.139 ----- -0.219 -1.124 -----
RESID 128 (Y): 0.120 -0.508 ----- 3.249 0.648 0.569
RESID 129 (Y): -0.074 -0.464 ----- -0.111 -1.870 1.138
RESID 130 (G): 1.767 ----- ----- -0.855 ----- -0.393
RESID 131 (D): 2.558 0.366 ----- 0.083 0.906 1.297
RESID 132 (H): ----- 0.255 ----- 2.630 0.324 -----
RESID 133 (S): 1.783 0.150 ----- 0.363 -0.908 0.541
RESID 134 (D): 1.893 0.039 ----- 1.237 0.814 0.214
RESID 135 (F): -0.485 -0.579 ----- 2.938 1.077 0.567
RESID 136 (E): 3.242 -0.015 ----- 0.568 -0.220 0.228
RESID 137 (E): -0.396 0.198 ----- 0.120 -0.158 -0.514
RESID 138 (V): 0.118 -0.147 ----- 0.798 -0.217 0.194
RESID 139 (F): -2.062 -0.409 ----- 1.022 0.483 0.094
RESID 140 (A): -1.177 -0.172 ----- 0.278 -0.022 -0.371
RESID 141 (V): -0.175 0.357 ----- -1.162 -0.152 0.271
RESID 142 (I): 2.038 -0.072 ----- 0.761 -0.470 -0.023
RESID 143 (E): -0.455 -0.239 ----- 0.460 0.922 0.428
RESID 144 (S): -4.180 -0.037 ----- -0.483 0.297 -0.277
RESID 145 (A): -1.273 -0.247 ----- -0.568 2.652 -0.151
RESID 146 (L): -5.459 0.059 ----- -0.395 0.047 -0.757
RESID 147 (P): ----- 0.108 ----- 3.378 0.187 -----
RESID 148 (G): -3.630 ----- ----- 1.653 ----- 0.092
RESID 149 (L): 4.640 0.128 ----- 0.807 0.087 -0.603
RESID 150 (H): 1.914 0.086 ----- 0.632 0.676 -0.007
RESID 151 (D): -1.521 0.021 ----- -0.249 -0.585 -0.466
RESID 152 (W): 0.748 -0.567 ----- 1.779 -0.444 -0.039
RESID 153 (V): 2.200 -0.531 ----- 0.754 1.038 -0.056
RESID 154 (D): -0.991 -0.140 ----- -0.951 -1.025 -0.213
RESID 155 (E): 0.429 -0.010 ----- -0.104 -0.030 -0.502
RESID 156 (R): 0.086 -0.191 ----- -0.148 -0.121 -0.226
RESID 157 (L): 1.428 -0.110 ----- -1.096 0.901 0.118
RESID 158 (A): -1.561 0.037 ----- -1.325 -0.433 -0.156
RESID 159 (R): 1.208 0.114 ----- -0.880 0.682 -0.307
RESID 160 (N): 0.817 0.199 ----- -2.244 0.698 -0.010
RESID 161 (G): 1.854 ----- ----- 0.707 ----- 0.506
RESID 162 (P): ----- -0.012 ----- 0.380 1.940 -----
DATA CS_STAT_INFO N RMS: 3.144 ppm Count: 149 Average Difference: 0.251 +/- 3.145 ppm
DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 175 Average Difference: 0.048 +/- 0.365 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 161 Average Difference: -0.233 +/- 0.984 ppm
DATA CS_STAT_INFO CB RMS: 1.375 ppm Count: 147 Average Difference: -0.187 +/- 1.367 ppm
DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 149 Average Difference: -0.047 +/- 0.697 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 117.667 2.183
RESID 1 (M): HA 4.500 4.500 4.193 0.307
RESID 1 (M): CA 55.450 55.450 55.831 -0.381
RESID 1 (M): CB 33.170 33.170 31.673 1.497
RESID 1 (M): H 8.140 8.140 8.198 -0.058
RESID 2 (S): N 117.000 117.000 114.437 2.563
RESID 2 (S): HA 4.430 4.430 4.687 -0.257
RESID 2 (S): CA 58.320 58.320 57.830 0.490
RESID 2 (S): CB 63.990 63.990 65.124 -1.134
RESID 2 (S): H 8.340 8.340 7.800 0.540
RESID 3 (D): N 123.200 123.200 125.314 -2.114
RESID 3 (D): HA 4.860 4.860 4.718 0.142
RESID 3 (D): CA 52.880 52.880 52.651 0.229
RESID 3 (D): CB 40.800 40.800 40.520 0.280
RESID 3 (D): H 8.260 8.260 8.301 -0.041
RESID 4 (P): HA 4.400 4.400 4.507 -0.107
RESID 4 (P): CA 62.820 62.820 62.300 0.520
RESID 4 (P): CB 31.910 31.910 32.745 -0.835
RESID 5 (L): N 123.160 123.160 120.122 3.038
RESID 5 (L): HA 4.390 4.390 4.396 -0.006
RESID 5 (L): CA 55.280 55.280 54.773 0.507
RESID 5 (L): CB 44.350 44.350 43.021 1.329
RESID 5 (L): H 7.670 7.670 8.206 -0.536
RESID 6 (H): N 127.160 127.160 118.399 8.761
RESID 6 (H): HA 6.030 6.030 4.974 1.056
RESID 6 (H): CA 52.900 52.900 55.223 -2.323
RESID 6 (H): CB 32.130 32.130 31.244 0.886
RESID 6 (H): H 10.080 10.080 8.696 1.384
RESID 7 (V): N 128.620 128.620 126.668 1.952
RESID 7 (V): HA 4.500 4.500 4.658 -0.158
RESID 7 (V): CA 60.800 60.800 60.882 -0.082
RESID 7 (V): CB 34.800 34.800 30.970 3.830
RESID 7 (V): H 8.930 8.930 8.986 -0.056
RESID 8 (T): N 121.530 121.530 123.517 -1.987
RESID 8 (T): HA 5.270 5.270 4.659 0.611
RESID 8 (T): CA 58.520 58.520 59.312 -0.792
RESID 8 (T): CB 70.750 70.750 69.359 1.391
RESID 8 (T): H 7.970 7.970 8.969 -0.999
RESID 9 (F): N 125.360 125.360 128.923 -3.563
RESID 9 (F): HA 5.210 5.210 5.006 0.203
RESID 9 (F): CA 56.310 56.310 56.230 0.080
RESID 9 (F): CB 42.830 42.830 39.728 3.102
RESID 9 (F): H 8.180 8.180 8.190 -0.010
RESID 10 (V): N 121.120 121.120 121.225 -0.105
RESID 10 (V): HA 5.360 5.360 5.455 -0.095
RESID 10 (V): CA 60.420 60.420 60.737 -0.317
RESID 10 (V): CB 35.550 35.550 33.764 1.786
RESID 10 (V): H 8.710 8.710 9.179 -0.469
RESID 11 (C): N 123.270 123.270 125.992 -2.722
RESID 11 (C): HA 3.260 3.260 4.398 -1.138
RESID 11 (C): CA 57.630 57.630 56.676 0.954
RESID 11 (C): CB 30.350 30.350 31.299 -0.949
RESID 11 (C): H 7.940 7.940 8.476 -0.536
RESID 12 (T): HA 5.010 5.010 3.855 1.155
RESID 12 (T): CA 64.870 64.870 62.595 2.275
RESID 12 (T): CB 69.180 69.180 67.717 1.463
RESID 13 (G): CA 44.960 44.960 45.196 -0.236
RESID 14 (N): N 119.960 119.960 116.826 3.134
RESID 14 (N): HA 3.930 3.930 4.256 -0.326
RESID 14 (N): CA 54.870 54.870 54.493 0.377
RESID 14 (N): CB 40.670 40.670 36.795 3.875
RESID 14 (N): H 9.280 9.280 8.128 1.152
RESID 15 (I): N 101.060 101.060 110.569 -9.509
RESID 15 (I): HA 4.680 4.680 4.806 -0.126
RESID 15 (I): CA 62.790 62.790 61.718 1.072
RESID 15 (I): CB 42.140 42.140 38.631 3.509
RESID 15 (I): H 7.100 7.100 7.855 -0.755
RESID 16 (C): N 116.020 116.020 118.234 -2.214
RESID 16 (C): HA 4.940 4.940 4.617 0.323
RESID 16 (C): CA 60.060 60.060 58.940 1.120
RESID 16 (C): CB 28.950 28.950 29.345 -0.395
RESID 16 (C): H 7.700 7.700 7.906 -0.206
RESID 18 (S): N 122.340 122.340 115.253 7.087
RESID 18 (S): HA 3.810 3.810 4.175 -0.365
RESID 18 (S): CA 62.710 62.710 63.168 -0.458
RESID 18 (S): CB 64.860 64.860 61.312 3.548
RESID 18 (S): H 11.420 11.420 8.591 2.829
RESID 19 (P): HA 3.970 3.970 4.116 -0.146
RESID 19 (P): CA 65.030 65.030 64.822 0.208
RESID 19 (P): CB 28.690 28.690 30.897 -2.207
RESID 20 (M): N 112.430 112.430 118.339 -5.909
RESID 20 (M): HA 3.730 3.730 3.972 -0.242
RESID 20 (M): CA 60.160 60.160 58.373 1.787
RESID 20 (M): CB 33.040 33.040 31.425 1.615
RESID 20 (M): H 6.310 6.310 7.442 -1.132
RESID 21 (A): N 117.800 117.800 119.441 -1.641
RESID 21 (A): HA 3.400 3.400 3.843 -0.443
RESID 21 (A): CA 54.990 54.990 54.268 0.722
RESID 21 (A): CB 16.490 16.490 17.616 -1.126
RESID 21 (A): H 6.550 6.550 7.385 -0.835
RESID 22 (E): N 115.520 115.520 118.658 -3.138
RESID 22 (E): HA 3.680 3.680 4.006 -0.326
RESID 22 (E): CA 59.550 59.550 59.644 -0.094
RESID 22 (E): CB 29.790 29.790 29.763 0.027
RESID 22 (E): H 7.800 7.800 7.574 0.226
RESID 23 (K): N 114.220 114.220 116.085 -1.865
RESID 23 (K): HA 4.000 4.000 4.120 -0.120
RESID 23 (K): CA 57.760 57.760 57.901 -0.141
RESID 23 (K): CB 30.800 30.800 32.439 -1.639
RESID 23 (K): H 8.040 8.040 7.483 0.557
RESID 24 (M): N 115.250 115.250 119.782 -4.532
RESID 24 (M): HA 3.950 3.950 3.341 0.609
RESID 24 (M): CA 57.980 57.980 58.936 -0.956
RESID 24 (M): CB 35.500 35.500 32.420 3.079
RESID 24 (M): H 7.610 7.610 7.428 0.182
RESID 25 (F): N 119.090 119.090 116.394 2.696
RESID 25 (F): HA 4.340 4.340 4.657 -0.317
RESID 25 (F): CA 60.030 60.030 59.819 0.210
RESID 25 (F): CB 39.460 39.460 37.612 1.848
RESID 25 (F): H 8.560 8.560 7.713 0.847
RESID 26 (A): N 117.830 117.830 122.247 -4.417
RESID 26 (A): HA 3.930 3.930 3.771 0.159
RESID 26 (A): CA 56.060 56.060 55.091 0.969
RESID 26 (A): CB 18.410 18.410 17.502 0.909
RESID 26 (A): H 8.800 8.800 7.285 1.515
RESID 27 (Q): N 117.550 117.550 118.348 -0.798
RESID 27 (Q): HA 4.050 4.050 3.935 0.115
RESID 27 (Q): CA 59.610 59.610 58.850 0.760
RESID 27 (Q): CB 28.450 28.450 27.785 0.665
RESID 27 (Q): H 7.690 7.690 7.773 -0.083
RESID 28 (Q): N 117.530 117.530 119.779 -2.249
RESID 28 (Q): HA 4.140 4.140 4.067 0.073
RESID 28 (Q): CA 59.180 59.180 58.826 0.354
RESID 28 (Q): CB 28.110 28.110 28.966 -0.856
RESID 28 (Q): H 8.210 8.210 7.539 0.671
RESID 29 (L): N 119.330 119.330 119.437 -0.107
RESID 29 (L): HA 3.930 3.930 3.998 -0.068
RESID 29 (L): CA 58.080 58.080 57.900 0.180
RESID 29 (L): CB 41.900 41.900 41.464 0.436
RESID 29 (L): H 8.540 8.540 8.461 0.079
RESID 30 (R): N 120.880 120.880 118.142 2.738
RESID 30 (R): HA 3.970 3.970 4.086 -0.116
RESID 30 (R): CA 59.790 59.790 59.125 0.665
RESID 30 (R): CB 29.520 29.520 29.369 0.151
RESID 30 (R): H 8.050 8.050 8.104 -0.054
RESID 31 (H): N 119.770 119.770 118.338 1.432
RESID 31 (H): HA 4.550 4.550 4.436 0.114
RESID 31 (H): CA 58.080 58.080 58.212 -0.131
RESID 31 (H): CB 30.710 30.710 30.263 0.447
RESID 31 (H): H 8.440 8.440 8.500 -0.060
RESID 32 (R): N 115.430 115.430 117.324 -1.894
RESID 32 (R): HA 4.590 4.590 4.505 0.085
RESID 32 (R): CA 55.970 55.970 56.161 -0.191
RESID 32 (R): CB 31.220 31.220 31.895 -0.675
RESID 32 (R): H 7.500 7.500 7.881 -0.381
RESID 33 (G): N 106.730 106.730 109.121 -2.391
RESID 33 (G): CA 46.200 46.200 45.093 1.107
RESID 33 (G): H 7.750 7.750 8.380 -0.630
RESID 34 (L): N 119.980 119.980 117.524 2.456
RESID 34 (L): HA 4.680 4.680 4.859 -0.179
RESID 34 (L): CA 54.150 54.150 53.719 0.431
RESID 34 (L): CB 43.190 43.190 42.460 0.730
RESID 34 (L): H 7.980 7.980 8.572 -0.592
RESID 35 (G): N 108.660 108.660 109.177 -0.517
RESID 35 (G): CA 47.100 47.100 47.700 -0.601
RESID 35 (G): H 8.830 8.830 7.893 0.937
RESID 36 (D): N 115.360 115.360 118.593 -3.233
RESID 36 (D): HA 4.770 4.770 4.536 0.234
RESID 36 (D): CA 54.390 54.390 54.966 -0.576
RESID 36 (D): CB 41.170 41.170 40.519 0.651
RESID 36 (D): H 8.300 8.300 8.373 -0.073
RESID 37 (A): N 121.460 121.460 118.849 2.611
RESID 37 (A): HA 4.310 4.310 4.241 0.069
RESID 37 (A): CA 52.950 52.950 53.157 -0.207
RESID 37 (A): CB 20.850 20.850 19.720 1.130
RESID 37 (A): H 7.380 7.380 7.174 0.206
RESID 38 (V): N 115.660 115.660 116.703 -1.043
RESID 38 (V): HA 4.800 4.800 4.413 0.387
RESID 38 (V): CA 60.040 60.040 61.301 -1.261
RESID 38 (V): CB 35.190 35.190 34.371 0.819
RESID 38 (V): H 7.100 7.100 8.107 -1.007
RESID 39 (R): N 129.230 129.230 126.699 2.531
RESID 39 (R): HA 4.540 4.540 4.494 0.046
RESID 39 (R): CA 54.710 54.710 53.521 1.189
RESID 39 (R): CB 32.320 32.320 30.779 1.541
RESID 39 (R): H 9.730 9.730 8.580 1.150
RESID 40 (V): N 126.240 126.240 124.637 1.603
RESID 40 (V): HA 5.690 5.690 4.672 1.018
RESID 40 (V): CA 60.560 60.560 61.241 -0.681
RESID 40 (V): CB 33.940 33.940 33.939 0.001
RESID 40 (V): H 8.610 8.610 8.586 0.024
RESID 41 (T): N 117.310 117.310 118.134 -0.824
RESID 41 (T): HA 4.890 4.890 4.871 0.019
RESID 41 (T): CA 60.300 60.300 59.166 1.134
RESID 41 (T): CB 73.890 73.890 71.910 1.980
RESID 41 (T): H 8.870 8.870 8.918 -0.048
RESID 42 (S): N 109.960 109.960 113.452 -3.492
RESID 42 (S): HA 5.720 5.720 5.136 0.584
RESID 42 (S): CA 58.090 58.090 57.776 0.314
RESID 42 (S): CB 65.870 65.870 66.542 -0.672
RESID 42 (S): H 8.060 8.060 8.597 -0.537
RESID 43 (A): N 119.200 119.200 119.676 -0.476
RESID 43 (A): HA 4.260 4.260 5.014 -0.754
RESID 43 (A): CA 51.180 51.180 51.796 -0.616
RESID 43 (A): CB 20.830 20.830 21.898 -1.068
RESID 43 (A): H 8.710 8.710 9.093 -0.383
RESID 44 (G): N 104.090 104.090 106.372 -2.282
RESID 44 (G): CA 42.540 42.540 44.236 -1.696
RESID 44 (G): H 8.670 8.670 8.200 0.470
RESID 45 (T): N 114.060 114.060 115.773 -1.713
RESID 45 (T): HA 4.080 4.080 4.160 -0.080
RESID 45 (T): CA 64.680 64.680 64.150 0.530
RESID 45 (T): CB 67.880 67.880 68.484 -0.605
RESID 45 (T): H 9.120 9.120 8.565 0.555
RESID 46 (G): N 110.380 110.380 108.721 1.659
RESID 46 (G): CA 43.830 43.830 43.965 -0.135
RESID 46 (G): H 8.930 8.930 8.367 0.563
RESID 47 (N): N 113.440 113.440 117.080 -3.640
RESID 47 (N): HA 4.490 4.490 4.292 0.198
RESID 47 (N): CA 51.760 51.760 54.489 -2.728
RESID 47 (N): CB 38.850 38.850 36.227 2.623
RESID 47 (N): H 7.600 7.600 7.622 -0.022
RESID 48 (W): N 117.300 117.300 121.314 -4.014
RESID 48 (W): HA 3.900 3.900 4.337 -0.437
RESID 48 (W): CA 60.860 60.860 60.619 0.241
RESID 48 (W): CB 28.520 28.520 29.025 -0.505
RESID 48 (W): H 6.920 6.920 8.540 -1.620
RESID 49 (H): N 111.590 111.590 115.093 -3.503
RESID 49 (H): HA 4.880 4.880 4.776 0.104
RESID 49 (H): CA 53.860 53.860 55.522 -1.662
RESID 49 (H): CB 31.040 31.040 29.847 1.193
RESID 49 (H): H 8.620 8.620 8.294 0.326
RESID 50 (V): N 119.010 119.010 120.235 -1.225
RESID 50 (V): HA 3.200 3.200 3.691 -0.491
RESID 50 (V): CA 65.680 65.680 64.347 1.333
RESID 50 (V): CB 31.390 31.390 31.915 -0.525
RESID 50 (V): H 6.880 6.880 7.541 -0.661
RESID 51 (G): N 115.450 115.450 116.201 -0.751
RESID 51 (G): CA 44.940 44.940 45.344 -0.404
RESID 51 (G): H 9.120 9.120 9.123 -0.003
RESID 52 (S): N 116.620 116.620 115.306 1.314
RESID 52 (S): HA 4.610 4.610 4.727 -0.117
RESID 52 (S): CA 59.310 59.310 57.649 1.661
RESID 52 (S): CB 64.630 64.630 64.832 -0.202
RESID 52 (S): H 8.430 8.430 8.027 0.403
RESID 53 (C): N 118.690 118.690 118.199 0.491
RESID 53 (C): HA 5.100 5.100 5.305 -0.205
RESID 53 (C): CA 57.670 57.670 56.248 1.422
RESID 53 (C): CB 28.350 28.350 31.098 -2.748
RESID 53 (C): H 8.170 8.170 8.539 -0.369
RESID 54 (A): N 118.580 118.580 123.975 -5.395
RESID 54 (A): HA 4.120 4.120 4.100 0.020
RESID 54 (A): CA 52.640 52.640 52.800 -0.160
RESID 54 (A): CB 16.630 16.630 19.336 -2.706
RESID 54 (A): H 8.420 8.420 8.553 -0.133
RESID 55 (D): N 121.500 121.500 123.624 -2.124
RESID 55 (D): HA 4.340 4.340 4.388 -0.048
RESID 55 (D): CA 55.050 55.050 54.760 0.290
RESID 55 (D): CB 46.060 46.060 42.930 3.130
RESID 55 (D): H 8.470 8.470 8.393 0.077
RESID 56 (E): N 127.840 127.840 126.811 1.029
RESID 56 (E): HA 4.040 4.040 3.833 0.207
RESID 56 (E): CA 59.640 59.640 59.274 0.366
RESID 56 (E): CB 29.500 29.500 29.364 0.136
RESID 56 (E): H 9.230 9.230 8.835 0.395
RESID 57 (R): N 120.820 120.820 117.995 2.825
RESID 57 (R): HA 3.810 3.810 3.832 -0.022
RESID 57 (R): CA 58.150 58.150 58.495 -0.345
RESID 57 (R): CB 27.270 27.270 28.794 -1.524
RESID 57 (R): H 9.220 9.220 8.987 0.233
RESID 58 (A): N 121.590 121.590 122.552 -0.962
RESID 58 (A): HA 4.160 4.160 4.162 -0.002
RESID 58 (A): CA 54.780 54.780 54.443 0.337
RESID 58 (A): CB 18.490 18.490 18.168 0.322
RESID 58 (A): H 6.680 6.680 7.317 -0.637
RESID 59 (A): N 118.970 118.970 121.284 -2.314
RESID 59 (A): HA 3.860 3.860 3.963 -0.103
RESID 59 (A): CA 55.020 55.020 55.119 -0.099
RESID 59 (A): CB 18.070 18.070 18.387 -0.317
RESID 59 (A): H 8.540 8.540 8.582 -0.042
RESID 60 (G): N 104.160 104.160 106.997 -2.837
RESID 60 (G): CA 47.270 47.270 47.346 -0.076
RESID 60 (G): H 8.210 8.210 8.228 -0.018
RESID 61 (V): N 122.820 122.820 119.836 2.984
RESID 61 (V): HA 3.850 3.850 3.833 0.017
RESID 61 (V): CA 66.250 66.250 65.119 1.131
RESID 61 (V): CB 31.890 31.890 31.095 0.795
RESID 61 (V): H 7.310 7.310 7.583 -0.273
RESID 62 (L): N 120.310 120.310 122.120 -1.810
RESID 62 (L): HA 3.980 3.980 4.301 -0.321
RESID 62 (L): CA 58.950 58.950 58.298 0.652
RESID 62 (L): CB 41.500 41.500 41.019 0.481
RESID 62 (L): H 8.090 8.090 8.448 -0.358
RESID 63 (R): N 119.440 119.440 119.956 -0.516
RESID 63 (R): HA 4.180 4.180 4.296 -0.116
RESID 63 (R): CA 59.450 59.450 58.976 0.474
RESID 63 (R): CB 30.380 30.380 29.648 0.733
RESID 63 (R): H 8.740 8.740 8.555 0.185
RESID 64 (A): N 122.560 122.560 121.342 1.218
RESID 64 (A): HA 4.030 4.030 4.081 -0.051
RESID 64 (A): CA 54.540 54.540 54.071 0.469
RESID 64 (A): CB 18.080 18.080 18.317 -0.237
RESID 64 (A): H 7.910 7.910 7.900 0.010
RESID 65 (H): N 112.690 112.690 114.876 -2.186
RESID 65 (H): HA 4.640 4.640 4.649 -0.009
RESID 65 (H): CA 55.500 55.500 55.964 -0.464
RESID 65 (H): CB 30.320 30.320 29.754 0.566
RESID 65 (H): H 7.410 7.410 7.769 -0.359
RESID 66 (G): N 107.440 107.440 106.233 1.207
RESID 66 (G): CA 46.360 46.360 45.173 1.187
RESID 66 (G): H 7.850 7.850 7.578 0.272
RESID 67 (Y): N 119.940 119.940 121.539 -1.599
RESID 67 (Y): HA 4.800 4.800 4.851 -0.051
RESID 67 (Y): CA 57.100 57.100 56.094 1.006
RESID 67 (Y): CB 39.860 39.860 38.985 0.875
RESID 67 (Y): H 8.380 8.380 8.318 0.062
RESID 68 (P): HA 4.560 4.560 4.553 0.007
RESID 68 (P): CA 62.600 62.600 62.923 -0.323
RESID 68 (P): CB 32.810 32.810 32.869 -0.059
RESID 69 (T): N 100.660 100.660 106.869 -6.209
RESID 69 (T): HA 4.300 4.300 4.429 -0.129
RESID 69 (T): CA 61.250 61.250 61.191 0.059
RESID 69 (T): CB 70.740 70.740 69.451 1.289
RESID 69 (T): H 7.860 7.860 8.029 -0.169
RESID 70 (D): N 122.880 122.880 123.439 -0.559
RESID 70 (D): HA 4.410 4.410 4.608 -0.198
RESID 70 (D): CA 55.870 55.870 55.896 -0.026
RESID 70 (D): CB 40.970 40.970 40.910 0.060
RESID 70 (D): H 7.940 7.940 7.863 0.077
RESID 71 (H): N 121.720 121.720 123.181 -1.461
RESID 71 (H): HA 4.700 4.700 4.818 -0.118
RESID 71 (H): CA 57.390 57.390 56.432 0.958
RESID 71 (H): CB 35.340 35.340 33.332 2.008
RESID 71 (H): H 8.000 8.000 8.037 -0.037
RESID 72 (R): N 125.760 125.760 126.158 -0.398
RESID 72 (R): HA 4.290 4.290 4.981 -0.691
RESID 72 (R): CA 54.430 54.430 54.338 0.092
RESID 72 (R): CB 32.310 32.310 31.897 0.413
RESID 72 (R): H 7.230 7.230 8.072 -0.842
RESID 73 (A): N 127.970 127.970 128.718 -0.748
RESID 73 (A): HA 4.630 4.630 4.239 0.391
RESID 73 (A): CA 52.180 52.180 52.767 -0.587
RESID 73 (A): CB 18.900 18.900 20.142 -1.242
RESID 73 (A): H 9.090 9.090 8.247 0.843
RESID 74 (A): N 126.090 126.090 124.690 1.400
RESID 74 (A): HA 4.790 4.790 4.781 0.009
RESID 74 (A): CA 50.970 50.970 50.739 0.231
RESID 74 (A): CB 23.620 23.620 22.006 1.615
RESID 74 (A): H 9.410 9.410 8.358 1.052
RESID 75 (Q): N 123.260 123.260 118.561 4.699
RESID 75 (Q): HA 4.950 4.950 4.767 0.183
RESID 75 (Q): CA 53.550 53.550 53.709 -0.159
RESID 75 (Q): CB 30.050 30.050 31.613 -1.563
RESID 75 (Q): H 8.800 8.800 8.363 0.437
RESID 76 (V): N 125.510 125.510 123.226 2.284
RESID 76 (V): HA 3.300 3.300 3.575 -0.275
RESID 76 (V): CA 63.580 63.580 63.991 -0.411
RESID 76 (V): CB 32.490 32.490 30.629 1.861
RESID 76 (V): H 8.550 8.550 8.017 0.533
RESID 77 (G): N 121.850 121.850 116.119 5.731
RESID 77 (G): CA 43.840 43.840 44.077 -0.237
RESID 77 (G): H 10.930 10.930 7.929 3.001
RESID 78 (T): N 115.210 115.210 116.179 -0.969
RESID 78 (T): HA 3.700 3.700 3.990 -0.290
RESID 78 (T): CA 66.440 66.440 67.205 -0.765
RESID 78 (T): CB 68.770 68.770 68.610 0.160
RESID 78 (T): H 8.540 8.540 8.467 0.073
RESID 79 (E): N 119.360 119.360 119.163 0.197
RESID 79 (E): HA 3.960 3.960 4.027 -0.067
RESID 79 (E): CA 59.030 59.030 58.952 0.078
RESID 79 (E): CB 29.060 29.060 28.523 0.537
RESID 79 (E): H 9.110 9.110 8.911 0.199
RESID 80 (H): N 118.380 118.380 117.209 1.171
RESID 80 (H): HA 3.940 3.940 4.230 -0.290
RESID 80 (H): CA 60.420 60.420 58.883 1.537
RESID 80 (H): CB 30.930 30.930 30.160 0.770
RESID 80 (H): H 7.040 7.040 7.488 -0.448
RESID 81 (L): N 114.010 114.010 119.287 -5.277
RESID 81 (L): HA 3.900 3.900 4.056 -0.155
RESID 81 (L): CA 56.680 56.680 56.836 -0.156
RESID 81 (L): CB 40.730 40.730 41.515 -0.785
RESID 81 (L): H 7.850 7.850 8.174 -0.324
RESID 82 (A): N 119.050 119.050 118.945 0.105
RESID 82 (A): HA 4.390 4.390 4.323 0.067
RESID 82 (A): CA 51.200 51.200 51.645 -0.445
RESID 82 (A): CB 19.180 19.180 18.798 0.382
RESID 82 (A): H 6.950 6.950 7.391 -0.441
RESID 83 (A): N 122.500 122.500 120.950 1.550
RESID 83 (A): HA 3.760 3.760 4.112 -0.352
RESID 83 (A): CA 53.350 53.350 52.443 0.907
RESID 83 (A): CB 17.320 17.320 19.175 -1.855
RESID 83 (A): H 7.280 7.280 7.208 0.072
RESID 84 (D): N 118.740 118.740 119.760 -1.020
RESID 84 (D): HA 4.410 4.410 4.644 -0.234
RESID 84 (D): CA 57.640 57.640 56.431 1.209
RESID 84 (D): CB 42.900 42.900 41.775 1.125
RESID 84 (D): H 8.440 8.440 8.758 -0.318
RESID 85 (L): N 115.180 115.180 117.961 -2.781
RESID 85 (L): HA 4.180 4.180 4.904 -0.724
RESID 85 (L): CA 55.040 55.040 53.755 1.285
RESID 85 (L): CB 45.170 45.170 45.089 0.081
RESID 85 (L): H 7.280 7.280 7.997 -0.717
RESID 86 (L): N 128.140 128.140 126.993 1.147
RESID 86 (L): HA 4.690 4.690 5.018 -0.328
RESID 86 (L): CA 55.380 55.380 53.552 1.828
RESID 86 (L): CB 42.170 42.170 42.644 -0.474
RESID 86 (L): H 8.780 8.780 8.955 -0.175
RESID 87 (V): N 122.630 122.630 126.662 -4.032
RESID 87 (V): HA 4.630 4.630 4.891 -0.261
RESID 87 (V): CA 59.910 59.910 61.442 -1.532
RESID 87 (V): CB 30.840 30.840 30.703 0.137
RESID 87 (V): H 9.010 9.010 8.915 0.095
RESID 88 (A): N 129.820 129.820 131.576 -1.756
RESID 88 (A): HA 4.520 4.520 4.952 -0.432
RESID 88 (A): CA 50.780 50.780 51.317 -0.537
RESID 88 (A): CB 20.780 20.780 21.264 -0.484
RESID 88 (A): H 8.590 8.590 9.204 -0.614
RESID 89 (L): N 129.280 129.280 119.779 9.501
RESID 89 (L): HA 4.310 4.310 4.651 -0.341
RESID 89 (L): CA 55.450 55.450 54.953 0.497
RESID 89 (L): CB 38.020 38.020 41.988 -3.968
RESID 89 (L): H 8.570 8.570 8.602 -0.032
RESID 90 (D): N 126.910 126.910 117.373 9.537
RESID 90 (D): HA 4.800 4.800 4.758 0.042
RESID 90 (D): CA 52.950 52.950 52.648 0.302
RESID 90 (D): CB 43.810 43.810 43.512 0.298
RESID 90 (D): H 11.450 11.450 7.528 3.922
RESID 91 (R): N 116.950 116.950 123.692 -6.742
RESID 91 (R): HA 4.020 4.020 3.867 0.153
RESID 91 (R): CA 58.830 58.830 58.922 -0.092
RESID 91 (R): CB 30.280 30.280 29.715 0.565
RESID 91 (R): H 8.650 8.650 8.324 0.326
RESID 92 (N): N 120.740 120.740 118.518 2.222
RESID 92 (N): HA 4.380 4.380 4.492 -0.112
RESID 92 (N): CA 56.130 56.130 55.737 0.393
RESID 92 (N): CB 37.620 37.620 37.595 0.025
RESID 92 (N): H 8.610 8.610 8.987 -0.377
RESID 93 (H): N 121.170 121.170 119.968 1.202
RESID 93 (H): HA 4.190 4.190 4.297 -0.107
RESID 93 (H): CA 59.510 59.510 58.762 0.748
RESID 93 (H): CB 31.380 31.380 29.396 1.984
RESID 93 (H): H 7.430 7.430 7.676 -0.246
RESID 94 (A): N 118.270 118.270 121.670 -3.400
RESID 94 (A): HA 3.740 3.740 3.944 -0.204
RESID 94 (A): CA 55.500 55.500 55.492 0.008
RESID 94 (A): CB 17.970 17.970 18.314 -0.344
RESID 94 (A): H 7.190 7.190 8.254 -1.064
RESID 95 (R): N 117.190 117.190 119.249 -2.059
RESID 95 (R): HA 3.910 3.910 4.037 -0.127
RESID 95 (R): CA 59.500 59.500 59.255 0.245
RESID 95 (R): CB 30.230 30.230 30.035 0.195
RESID 95 (R): H 7.600 7.600 7.782 -0.182
RESID 96 (L): N 120.700 120.700 119.742 0.958
RESID 96 (L): HA 4.080 4.080 3.981 0.099
RESID 96 (L): CA 57.900 57.900 57.746 0.154
RESID 96 (L): CB 41.340 41.340 41.719 -0.379
RESID 96 (L): H 7.990 7.990 7.972 0.018
RESID 97 (L): N 118.390 118.390 118.502 -0.112
RESID 97 (L): HA 3.910 3.910 3.841 0.069
RESID 97 (L): CA 58.100 58.100 58.196 -0.096
RESID 97 (L): CB 41.890 41.890 41.369 0.521
RESID 97 (L): H 8.210 8.210 8.169 0.041
RESID 98 (R): N 117.470 117.470 117.751 -0.281
RESID 98 (R): HA 4.480 4.480 3.983 0.497
RESID 98 (R): CA 58.360 58.360 59.050 -0.689
RESID 98 (R): CB 28.740 28.740 29.700 -0.960
RESID 98 (R): H 7.740 7.740 7.901 -0.161
RESID 99 (Q): N 121.400 121.400 118.844 2.556
RESID 99 (Q): HA 4.070 4.070 4.179 -0.109
RESID 99 (Q): CA 58.680 58.680 58.180 0.500
RESID 99 (Q): CB 28.320 28.320 28.073 0.247
RESID 99 (Q): H 8.030 8.030 8.079 -0.049
RESID 100 (L): N 118.940 118.940 117.075 1.865
RESID 100 (L): HA 4.260 4.260 4.163 0.097
RESID 100 (L): CA 55.460 55.460 55.351 0.109
RESID 100 (L): CB 42.240 42.240 42.125 0.115
RESID 100 (L): H 7.780 7.780 7.805 -0.025
RESID 101 (G): N 105.740 105.740 104.395 1.345
RESID 101 (G): CA 45.030 45.030 44.978 0.052
RESID 101 (G): H 7.700 7.700 7.766 -0.066
RESID 102 (V): N 122.330 122.330 120.359 1.971
RESID 102 (V): HA 3.630 3.630 4.053 -0.423
RESID 102 (V): CA 63.600 63.600 61.720 1.880
RESID 102 (V): CB 31.490 31.490 32.842 -1.352
RESID 102 (V): H 7.520 7.520 7.553 -0.033
RESID 103 (E): N 128.990 128.990 114.299 14.691
RESID 103 (E): HA 4.170 4.170 4.443 -0.273
RESID 103 (E): CA 56.920 56.920 55.368 1.552
RESID 103 (E): CB 28.950 28.950 32.637 -3.687
RESID 103 (E): H 9.210 9.210 7.963 1.247
RESID 104 (A): N 124.410 124.410 122.693 1.717
RESID 104 (A): HA 3.760 3.760 4.236 -0.476
RESID 104 (A): CA 55.640 55.640 54.717 0.923
RESID 104 (A): CB 18.140 18.140 18.433 -0.293
RESID 104 (A): H 8.500 8.500 8.704 -0.204
RESID 105 (A): N 115.110 115.110 120.212 -5.102
RESID 105 (A): HA 4.130 4.130 4.242 -0.112
RESID 105 (A): CA 54.040 54.040 54.733 -0.693
RESID 105 (A): CB 19.060 19.060 18.385 0.675
RESID 105 (A): H 8.270 8.270 8.364 -0.094
RESID 106 (R): N 115.080 115.080 114.513 0.567
RESID 106 (R): HA 4.460 4.460 4.849 -0.389
RESID 106 (R): CA 56.510 56.510 56.831 -0.321
RESID 106 (R): CB 32.370 32.370 31.721 0.649
RESID 106 (R): H 7.740 7.740 7.640 0.100
RESID 107 (V): N 118.170 118.170 122.037 -3.867
RESID 107 (V): HA 5.070 5.070 4.295 0.775
RESID 107 (V): CA 60.640 60.640 62.127 -1.487
RESID 107 (V): CB 33.600 33.600 32.078 1.522
RESID 107 (V): H 7.290 7.290 8.163 -0.873
RESID 108 (R): N 124.250 124.250 128.014 -3.764
RESID 108 (R): HA 4.620 4.620 4.589 0.031
RESID 108 (R): CA 51.890 51.890 53.017 -1.127
RESID 108 (R): CB 34.980 34.980 34.429 0.551
RESID 108 (R): H 8.420 8.420 9.153 -0.733
RESID 109 (M): N 119.570 119.570 121.946 -2.376
RESID 109 (M): HA 4.960 4.960 4.936 0.024
RESID 109 (M): CA 53.820 53.820 54.388 -0.568
RESID 109 (M): CB 30.680 30.680 32.289 -1.609
RESID 109 (M): H 8.890 8.890 8.522 0.368
RESID 110 (L): N 128.660 128.660 126.531 2.129
RESID 110 (L): HA 3.960 3.960 4.296 -0.336
RESID 110 (L): CA 59.600 59.600 59.117 0.483
RESID 110 (L): CB 41.080 41.080 41.657 -0.577
RESID 110 (L): H 9.200 9.200 9.012 0.188
RESID 111 (R): N 111.910 111.910 116.220 -4.310
RESID 111 (R): HA 3.950 3.950 4.081 -0.131
RESID 111 (R): CA 59.920 59.920 58.603 1.317
RESID 111 (R): CB 28.500 28.500 29.590 -1.090
RESID 111 (R): H 8.930 8.930 8.656 0.274
RESID 112 (S): N 114.800 114.800 115.677 -0.877
RESID 112 (S): HA 4.290 4.290 4.268 0.022
RESID 112 (S): CA 60.880 60.880 60.035 0.845
RESID 112 (S): CB 63.190 63.190 62.541 0.648
RESID 112 (S): H 7.680 7.680 7.757 -0.077
RESID 113 (F): N 119.260 119.260 118.331 0.929
RESID 113 (F): HA 4.350 4.350 4.515 -0.165
RESID 113 (F): CA 59.930 59.930 58.889 1.041
RESID 113 (F): CB 39.720 39.720 39.660 0.060
RESID 113 (F): H 7.600 7.600 7.594 0.006
RESID 114 (D): N 121.170 121.170 121.200 -0.030
RESID 114 (D): HA 5.020 5.020 5.078 -0.058
RESID 114 (D): CA 51.100 51.100 51.475 -0.375
RESID 114 (D): CB 42.510 42.510 41.897 0.613
RESID 114 (D): H 7.430 7.430 7.613 -0.183
RESID 115 (P): HA 4.490 4.490 4.430 0.060
RESID 115 (P): CA 64.350 64.350 63.931 0.419
RESID 115 (P): CB 32.270 32.270 32.131 0.139
RESID 116 (R): N 117.910 117.910 116.122 1.788
RESID 116 (R): HA 4.270 4.270 4.466 -0.196
RESID 116 (R): CA 56.450 56.450 54.813 1.637
RESID 116 (R): CB 29.960 29.960 30.370 -0.411
RESID 116 (R): H 8.580 8.580 8.227 0.353
RESID 117 (S): N 116.130 116.130 116.970 -0.840
RESID 117 (S): HA 3.980 3.980 4.317 -0.337
RESID 117 (S): CA 59.790 59.790 58.558 1.232
RESID 117 (S): CB 63.760 63.760 61.516 2.244
RESID 117 (S): H 7.950 7.950 7.518 0.432
RESID 118 (G): N 110.080 110.080 113.773 -3.693
RESID 118 (G): CA 45.370 45.370 47.057 -1.687
RESID 118 (G): H 8.150 8.150 8.767 -0.617
RESID 119 (T): HA 4.020 4.020 4.477 -0.457
RESID 119 (T): CA 63.290 63.290 62.847 0.443
RESID 119 (T): CB 69.140 69.140 71.131 -1.991
RESID 120 (H): HA 4.570 4.570 4.824 -0.254
RESID 120 (H): CA 56.010 56.010 53.774 2.236
RESID 120 (H): CB 30.990 30.990 31.994 -1.004
RESID 121 (A): N 125.880 125.880 123.937 1.943
RESID 121 (A): HA 4.340 4.340 4.550 -0.210
RESID 121 (A): CA 51.510 51.510 51.226 0.284
RESID 121 (A): CB 18.600 18.600 21.308 -2.708
RESID 121 (A): H 7.980 7.980 8.233 -0.253
RESID 122 (L): N 119.810 119.810 118.417 1.393
RESID 122 (L): HA 4.280 4.280 4.482 -0.202
RESID 122 (L): CA 54.490 54.490 55.562 -1.071
RESID 122 (L): CB 43.700 43.700 43.494 0.206
RESID 122 (L): H 7.810 7.810 8.392 -0.582
RESID 123 (D): N 119.050 119.050 117.403 1.647
RESID 123 (D): HA 4.570 4.570 4.619 -0.049
RESID 123 (D): CA 55.320 55.320 53.904 1.416
RESID 123 (D): CB 42.670 42.670 43.311 -0.641
RESID 123 (D): H 8.270 8.270 7.539 0.731
RESID 124 (V): N 121.970 121.970 123.464 -1.494
RESID 124 (V): HA 4.260 4.260 4.271 -0.011
RESID 124 (V): CA 62.310 62.310 60.998 1.312
RESID 124 (V): CB 30.780 30.780 33.612 -2.832
RESID 124 (V): H 7.930 7.930 7.966 -0.036
RESID 125 (E): N 129.490 129.490 125.087 4.403
RESID 125 (E): HA 4.080 4.080 4.091 -0.011
RESID 125 (E): CA 57.010 57.010 56.207 0.803
RESID 125 (E): CB 29.800 29.800 30.314 -0.514
RESID 125 (E): H 9.100 9.100 8.450 0.650
RESID 126 (D): N 122.300 122.300 118.153 4.147
RESID 126 (D): HA 4.110 4.110 4.797 -0.687
RESID 126 (D): CA 51.720 51.720 51.337 0.383
RESID 126 (D): CB 42.520 42.520 42.313 0.207
RESID 126 (D): H 8.630 8.630 8.265 0.365
RESID 127 (P): HA 4.550 4.550 4.214 0.336
RESID 127 (P): CA 62.600 62.600 63.570 -0.970
RESID 127 (P): CB 30.980 30.980 32.154 -1.174
RESID 128 (Y): N 122.380 122.380 122.479 -0.099
RESID 128 (Y): HA 3.800 3.800 4.327 -0.527
RESID 128 (Y): CA 63.120 63.120 59.684 3.436
RESID 128 (Y): CB 39.390 39.390 40.362 -0.972
RESID 128 (Y): H 8.670 8.670 8.917 -0.247
RESID 129 (Y): N 116.300 116.300 112.783 3.517
RESID 129 (Y): HA 4.490 4.490 4.723 -0.233
RESID 129 (Y): CA 58.480 58.480 57.279 1.201
RESID 129 (Y): CB 36.660 36.660 39.542 -2.882
RESID 129 (Y): H 8.680 8.680 7.915 0.765
RESID 130 (G): N 110.870 110.870 110.267 0.603
RESID 130 (G): CA 44.080 44.080 45.124 -1.044
RESID 130 (G): H 8.060 8.060 8.707 -0.647
RESID 131 (D): N 121.590 121.590 119.394 2.196
RESID 131 (D): HA 5.070 5.070 4.639 0.431
RESID 131 (D): CA 52.000 52.000 52.211 -0.211
RESID 131 (D): CB 43.600 43.600 42.454 1.146
RESID 131 (D): H 9.290 9.290 7.476 1.814
RESID 132 (H): HA 4.110 4.110 4.263 -0.153
RESID 132 (H): CA 61.570 61.570 59.815 1.755
RESID 132 (H): CB 30.480 30.480 30.427 0.053
RESID 133 (S): N 115.370 115.370 115.333 0.037
RESID 133 (S): HA 4.180 4.180 4.022 0.158
RESID 133 (S): CA 62.070 62.070 62.135 -0.065
RESID 133 (S): CB 62.160 62.160 62.291 -0.131
RESID 133 (S): H 8.420 8.420 8.247 0.173
RESID 134 (D): N 123.360 123.360 120.988 2.372
RESID 134 (D): HA 4.530 4.530 4.305 0.225
RESID 134 (D): CA 58.040 58.040 56.958 1.082
RESID 134 (D): CB 40.810 40.810 39.539 1.271
RESID 134 (D): H 7.980 7.980 8.332 -0.352
RESID 135 (F): N 118.940 118.940 118.338 0.602
RESID 135 (F): HA 3.800 3.800 4.349 -0.549
RESID 135 (F): CA 62.820 62.820 59.600 3.220
RESID 135 (F): CB 39.350 39.350 38.376 0.974
RESID 135 (F): H 7.850 7.850 7.433 0.417
RESID 136 (E): N 121.410 121.410 118.383 3.027
RESID 136 (E): HA 4.180 4.180 4.166 0.014
RESID 136 (E): CA 59.500 59.500 58.817 0.683
RESID 136 (E): CB 28.990 28.990 29.312 -0.322
RESID 136 (E): H 8.150 8.150 7.926 0.224
RESID 137 (E): N 121.530 121.530 121.503 0.027
RESID 137 (E): HA 4.290 4.290 4.116 0.174
RESID 137 (E): CA 59.400 59.400 59.197 0.203
RESID 137 (E): CB 28.890 28.890 29.107 -0.217
RESID 137 (E): H 7.870 7.870 8.457 -0.587
RESID 138 (V): N 119.930 119.930 119.847 0.083
RESID 138 (V): HA 3.480 3.480 3.606 -0.126
RESID 138 (V): CA 67.080 67.080 66.319 0.761
RESID 138 (V): CB 31.350 31.350 31.601 -0.251
RESID 138 (V): H 7.770 7.770 7.576 0.194
RESID 139 (F): N 119.130 119.130 120.952 -1.822
RESID 139 (F): HA 3.560 3.560 4.071 -0.511
RESID 139 (F): CA 62.680 62.680 61.470 1.210
RESID 139 (F): CB 39.170 39.170 38.911 0.259
RESID 139 (F): H 8.050 8.050 7.925 0.125
RESID 140 (A): N 121.040 121.040 121.814 -0.774
RESID 140 (A): HA 3.990 3.990 4.171 -0.181
RESID 140 (A): CA 55.120 55.120 54.889 0.231
RESID 140 (A): CB 18.300 18.300 18.405 -0.106
RESID 140 (A): H 8.010 8.010 8.005 0.005
RESID 141 (V): N 118.550 118.550 118.638 -0.088
RESID 141 (V): HA 3.810 3.810 3.591 0.219
RESID 141 (V): CA 65.600 65.600 66.416 -0.816
RESID 141 (V): CB 31.450 31.450 30.953 0.497
RESID 141 (V): H 8.300 8.300 8.050 0.249
RESID 142 (I): N 121.410 121.410 119.637 1.773
RESID 142 (I): HA 3.390 3.390 3.501 -0.111
RESID 142 (I): CA 66.050 66.050 65.449 0.601
RESID 142 (I): CB 37.310 37.310 37.786 -0.476
RESID 142 (I): H 8.150 8.150 8.253 -0.103
RESID 143 (E): N 119.630 119.630 118.808 0.822
RESID 143 (E): HA 3.540 3.540 3.747 -0.207
RESID 143 (E): CA 59.760 59.760 59.139 0.621
RESID 143 (E): CB 29.730 29.730 29.036 0.694
RESID 143 (E): H 8.640 8.640 8.239 0.401
RESID 144 (S): N 110.920 110.920 113.815 -2.895
RESID 144 (S): HA 4.230 4.230 4.239 -0.009
RESID 144 (S): CA 60.810 60.810 60.468 0.342
RESID 144 (S): CB 63.610 63.610 63.493 0.117
RESID 144 (S): H 7.640 7.640 7.920 -0.280
RESID 145 (A): N 123.110 123.110 124.456 -1.346
RESID 145 (A): HA 4.120 4.120 4.356 -0.236
RESID 145 (A): CA 53.400 53.400 54.132 -0.732
RESID 145 (A): CB 20.880 20.880 18.417 2.463
RESID 145 (A): H 7.500 7.500 7.714 -0.214
RESID 146 (L): N 114.220 114.220 119.615 -5.395
RESID 146 (L): HA 3.940 3.940 3.938 0.002
RESID 146 (L): CA 59.050 59.050 59.442 -0.392
RESID 146 (L): CB 39.460 39.460 39.428 0.032
RESID 146 (L): H 7.410 7.410 8.218 -0.808
RESID 147 (P): HA 4.450 4.450 4.287 0.163
RESID 147 (P): CA 67.840 67.840 64.619 3.221
RESID 147 (P): CB 31.220 31.220 30.978 0.242
RESID 148 (G): N 102.590 102.590 106.372 -3.782
RESID 148 (G): CA 47.260 47.260 45.628 1.632
RESID 148 (G): H 7.960 7.960 7.926 0.034
RESID 149 (L): N 128.060 128.060 123.558 4.502
RESID 149 (L): HA 3.630 3.630 3.332 0.298
RESID 149 (L): CA 57.350 57.350 57.252 0.098
RESID 149 (L): CB 41.200 41.200 41.352 -0.152
RESID 149 (L): H 7.620 7.620 8.353 -0.733
RESID 150 (H): N 120.730 120.730 118.120 2.610
RESID 150 (H): HA 4.170 4.170 4.069 0.101
RESID 150 (H): CA 62.380 62.380 60.835 1.545
RESID 150 (H): CB 30.510 30.510 29.611 0.899
RESID 150 (H): H 8.430 8.430 8.555 -0.125
RESID 151 (D): N 118.170 118.170 119.756 -1.586
RESID 151 (D): HA 4.420 4.420 4.432 -0.012
RESID 151 (D): CA 57.810 57.810 58.140 -0.330
RESID 151 (D): CB 40.030 40.030 40.655 -0.625
RESID 151 (D): H 7.820 7.820 8.149 -0.329
RESID 152 (W): N 122.780 122.780 122.254 0.526
RESID 152 (W): HA 4.110 4.110 4.603 -0.493
RESID 152 (W): CA 62.610 62.610 61.124 1.486
RESID 152 (W): CB 29.790 29.790 29.827 -0.037
RESID 152 (W): H 7.900 7.900 7.970 -0.070
RESID 153 (V): N 119.460 119.460 116.884 2.576
RESID 153 (V): HA 3.350 3.350 3.821 -0.471
RESID 153 (V): CA 66.980 66.980 66.241 0.739
RESID 153 (V): CB 31.900 31.900 31.306 0.594
RESID 153 (V): H 8.560 8.560 8.552 0.008
RESID 154 (D): N 120.500 120.500 121.177 -0.677
RESID 154 (D): HA 4.200 4.200 4.287 -0.087
RESID 154 (D): CA 57.570 57.570 58.155 -0.585
RESID 154 (D): CB 39.860 39.860 40.689 -0.829
RESID 154 (D): H 8.530 8.530 8.447 0.083
RESID 155 (E): N 120.090 120.090 119.387 0.703
RESID 155 (E): HA 3.930 3.930 3.927 0.003
RESID 155 (E): CA 59.160 59.160 59.205 -0.045
RESID 155 (E): CB 29.290 29.290 29.290 0.000
RESID 155 (E): H 7.870 7.870 8.451 -0.581
RESID 156 (R): N 119.230 119.230 118.962 0.268
RESID 156 (R): HA 3.810 3.810 3.997 -0.187
RESID 156 (R): CA 56.990 56.990 57.184 -0.194
RESID 156 (R): CB 29.110 29.110 29.394 -0.284
RESID 156 (R): H 7.660 7.660 7.973 -0.313
RESID 157 (L): N 118.790 118.790 117.280 1.510
RESID 157 (L): HA 4.100 4.100 4.267 -0.167
RESID 157 (L): CA 56.680 56.680 57.724 -1.044
RESID 157 (L): CB 41.690 41.690 40.697 0.993
RESID 157 (L): H 8.470 8.470 8.411 0.059
RESID 158 (A): N 120.760 120.760 122.114 -1.354
RESID 158 (A): HA 4.190 4.190 4.100 0.090
RESID 158 (A): CA 53.280 53.280 54.776 -1.496
RESID 158 (A): CB 18.390 18.390 18.403 -0.013
RESID 158 (A): H 7.490 7.490 7.748 -0.258
RESID 159 (R): N 117.810 117.810 117.114 0.696
RESID 159 (R): HA 4.210 4.210 4.047 0.163
RESID 159 (R): CA 56.780 56.780 58.345 -1.565
RESID 159 (R): CB 30.530 30.530 30.004 0.526
RESID 159 (R): H 7.650 7.650 7.780 -0.130
RESID 160 (N): N 118.560 118.560 118.152 0.408
RESID 160 (N): HA 4.740 4.740 4.604 0.136
RESID 160 (N): CA 53.250 53.250 55.128 -1.878
RESID 160 (N): CB 39.170 39.170 38.675 0.495
RESID 160 (N): H 8.100 8.100 7.585 0.515
RESID 161 (G): N 108.900 108.900 107.973 0.927
RESID 161 (G): CA 44.730 44.730 43.429 1.301
RESID 161 (G): H 7.980 7.980 7.595 0.385
RESID 162 (P): HA 4.460 4.460 4.637 -0.177
RESID 162 (P): CA 63.450 63.450 62.880 0.570
RESID 162 (P): CB 32.200 32.200 31.830 0.370
N HA C CA CB H
RESID 2 (S): 2.563 -0.257 ----- 0.490 -1.134 0.540
RESID 3 (D): -2.114 0.142 ----- 0.229 0.280 -0.041
RESID 4 (P): ----- -0.107 ----- 0.520 -0.835 -----
RESID 5 (L): 3.038 -0.006 ----- 0.507 1.329 -0.536
RESID 6 (H): 8.761 1.056 ----- -2.323 0.886 1.384
RESID 7 (V): 1.952 -0.158 ----- -0.082 3.830 -0.056
RESID 8 (T): -1.987 0.611 ----- -0.792 1.391 -0.999
RESID 9 (F): -3.563 0.203 ----- 0.080 3.102 -0.010
RESID 10 (V): -0.105 -0.095 ----- -0.317 1.786 -0.469
RESID 11 (C): -2.722 -1.138 ----- 0.954 -0.949 -0.536
RESID 12 (T): ----- 1.155 ----- 2.275 1.463 -----
RESID 13 (G): ----- ----- ----- -0.236 ----- -----
RESID 14 (N): 3.134 -0.326 ----- 0.377 3.875 1.152
RESID 15 (I): -9.509 -0.126 ----- 1.072 3.509 -0.755
RESID 16 (C): -2.214 0.323 ----- 1.120 -0.395 -0.206
RESID 18 (S): 7.087 -0.365 ----- -0.458 3.548 2.829
RESID 19 (P): ----- -0.146 ----- 0.208 -2.207 -----
RESID 20 (M): -5.909 -0.242 ----- 1.787 1.615 -1.132
RESID 21 (A): -1.641 -0.443 ----- 0.722 -1.126 -0.835
RESID 22 (E): -3.138 -0.326 ----- -0.094 0.027 0.226
RESID 23 (K): -1.865 -0.120 ----- -0.141 -1.639 0.557
RESID 24 (M): -4.532 0.609 ----- -0.956 3.079 0.182
RESID 25 (F): 2.696 -0.317 ----- 0.210 1.848 0.847
RESID 26 (A): -4.417 0.159 ----- 0.969 0.909 1.515
RESID 27 (Q): -0.798 0.115 ----- 0.760 0.665 -0.083
RESID 28 (Q): -2.249 0.073 ----- 0.354 -0.856 0.671
RESID 29 (L): -0.107 -0.068 ----- 0.180 0.436 0.079
RESID 30 (R): 2.738 -0.116 ----- 0.665 0.151 -0.054
RESID 31 (H): 1.432 0.114 ----- -0.131 0.447 -0.060
RESID 32 (R): -1.894 0.085 ----- -0.191 -0.675 -0.381
RESID 33 (G): -2.391 ----- ----- 1.107 ----- -0.630
RESID 34 (L): 2.456 -0.179 ----- 0.431 0.730 -0.592
RESID 35 (G): -0.517 ----- ----- -0.601 ----- 0.937
RESID 36 (D): -3.233 0.234 ----- -0.576 0.651 -0.073
RESID 37 (A): 2.611 0.069 ----- -0.207 1.130 0.206
RESID 38 (V): -1.043 0.387 ----- -1.261 0.819 -1.007
RESID 39 (R): 2.531 0.046 ----- 1.189 1.541 1.150
RESID 40 (V): 1.603 1.018 ----- -0.681 0.001 0.024
RESID 41 (T): -0.824 0.019 ----- 1.134 1.980 -0.048
RESID 42 (S): -3.492 0.584 ----- 0.314 -0.672 -0.537
RESID 43 (A): -0.476 -0.754 ----- -0.616 -1.068 -0.383
RESID 44 (G): -2.282 ----- ----- -1.696 ----- 0.470
RESID 45 (T): -1.713 -0.080 ----- 0.530 -0.605 0.555
RESID 46 (G): 1.659 ----- ----- -0.135 ----- 0.563
RESID 47 (N): -3.640 0.198 ----- -2.728 2.623 -0.022
RESID 48 (W): -4.014 -0.437 ----- 0.241 -0.505 -1.620
RESID 49 (H): -3.503 0.104 ----- -1.662 1.193 0.326
RESID 50 (V): -1.225 -0.491 ----- 1.333 -0.525 -0.661
RESID 51 (G): -0.751 ----- ----- -0.404 ----- -0.003
RESID 52 (S): 1.314 -0.117 ----- 1.661 -0.202 0.403
RESID 53 (C): 0.491 -0.205 ----- 1.422 -2.748 -0.369
RESID 54 (A): -5.395 0.020 ----- -0.160 -2.706 -0.133
RESID 55 (D): -2.124 -0.048 ----- 0.290 3.130 0.077
RESID 56 (E): 1.029 0.207 ----- 0.366 0.136 0.395
RESID 57 (R): 2.825 -0.022 ----- -0.345 -1.524 0.233
RESID 58 (A): -0.962 -0.002 ----- 0.337 0.322 -0.637
RESID 59 (A): -2.314 -0.103 ----- -0.099 -0.317 -0.042
RESID 60 (G): -2.837 ----- ----- -0.076 ----- -0.018
RESID 61 (V): 2.984 0.017 ----- 1.131 0.795 -0.273
RESID 62 (L): -1.810 -0.321 ----- 0.652 0.481 -0.358
RESID 63 (R): -0.516 -0.116 ----- 0.474 0.733 0.185
RESID 64 (A): 1.218 -0.051 ----- 0.469 -0.237 0.010
RESID 65 (H): -2.186 -0.009 ----- -0.464 0.566 -0.359
RESID 66 (G): 1.207 ----- ----- 1.187 ----- 0.272
RESID 67 (Y): -1.599 -0.051 ----- 1.006 0.875 0.062
RESID 68 (P): ----- 0.007 ----- -0.323 -0.059 -----
RESID 69 (T): -6.209 -0.129 ----- 0.059 1.289 -0.169
RESID 70 (D): -0.559 -0.198 ----- -0.026 0.060 0.077
RESID 71 (H): -1.461 -0.118 ----- 0.958 2.008 -0.037
RESID 72 (R): -0.398 -0.691 ----- 0.092 0.413 -0.842
RESID 73 (A): -0.748 0.391 ----- -0.587 -1.242 0.843
RESID 74 (A): 1.400 0.009 ----- 0.231 1.615 1.052
RESID 75 (Q): 4.699 0.183 ----- -0.159 -1.563 0.437
RESID 76 (V): 2.284 -0.275 ----- -0.411 1.861 0.533
RESID 77 (G): 5.731 ----- ----- -0.237 ----- 3.001
RESID 78 (T): -0.969 -0.290 ----- -0.765 0.160 0.073
RESID 79 (E): 0.197 -0.067 ----- 0.078 0.537 0.199
RESID 80 (H): 1.171 -0.290 ----- 1.537 0.770 -0.448
RESID 81 (L): -5.277 -0.155 ----- -0.156 -0.785 -0.324
RESID 82 (A): 0.105 0.067 ----- -0.445 0.382 -0.441
RESID 83 (A): 1.550 -0.352 ----- 0.907 -1.855 0.072
RESID 84 (D): -1.020 -0.234 ----- 1.209 1.125 -0.318
RESID 85 (L): -2.781 -0.724 ----- 1.285 0.081 -0.717
RESID 86 (L): 1.147 -0.328 ----- 1.828 -0.474 -0.175
RESID 87 (V): -4.032 -0.261 ----- -1.532 0.137 0.095
RESID 88 (A): -1.756 -0.432 ----- -0.537 -0.484 -0.614
RESID 89 (L): 9.501 -0.341 ----- 0.497 -3.968 -0.032
RESID 90 (D): 9.537 0.042 ----- 0.302 0.298 3.922
RESID 91 (R): -6.742 0.153 ----- -0.092 0.565 0.326
RESID 92 (N): 2.222 -0.112 ----- 0.393 0.025 -0.377
RESID 93 (H): 1.202 -0.107 ----- 0.748 1.984 -0.246
RESID 94 (A): -3.400 -0.204 ----- 0.008 -0.344 -1.064
RESID 95 (R): -2.059 -0.127 ----- 0.245 0.195 -0.182
RESID 96 (L): 0.958 0.099 ----- 0.154 -0.379 0.018
RESID 97 (L): -0.112 0.069 ----- -0.096 0.521 0.041
RESID 98 (R): -0.281 0.497 ----- -0.689 -0.960 -0.161
RESID 99 (Q): 2.556 -0.109 ----- 0.500 0.247 -0.049
RESID 100 (L): 1.865 0.097 ----- 0.109 0.115 -0.025
RESID 101 (G): 1.345 ----- ----- 0.052 ----- -0.066
RESID 102 (V): 1.971 -0.423 ----- 1.880 -1.352 -0.033
RESID 103 (E): 14.691 -0.273 ----- 1.552 -3.687 1.247
RESID 104 (A): 1.717 -0.476 ----- 0.923 -0.293 -0.204
RESID 105 (A): -5.102 -0.112 ----- -0.693 0.675 -0.094
RESID 106 (R): 0.567 -0.389 ----- -0.321 0.649 0.100
RESID 107 (V): -3.867 0.775 ----- -1.487 1.522 -0.873
RESID 108 (R): -3.764 0.031 ----- -1.127 0.551 -0.733
RESID 109 (M): -2.376 0.024 ----- -0.568 -1.609 0.368
RESID 110 (L): 2.129 -0.336 ----- 0.483 -0.577 0.188
RESID 111 (R): -4.310 -0.131 ----- 1.317 -1.090 0.274
RESID 112 (S): -0.877 0.022 ----- 0.845 0.648 -0.077
RESID 113 (F): 0.929 -0.165 ----- 1.041 0.060 0.006
RESID 114 (D): -0.030 -0.058 ----- -0.375 0.613 -0.183
RESID 115 (P): ----- 0.060 ----- 0.419 0.139 -----
RESID 116 (R): 1.788 -0.196 ----- 1.637 -0.411 0.353
RESID 117 (S): -0.840 -0.337 ----- 1.232 2.244 0.432
RESID 118 (G): -3.693 ----- ----- -1.687 ----- -0.617
RESID 119 (T): ----- -0.457 ----- 0.443 -1.991 -----
RESID 120 (H): ----- -0.254 ----- 2.236 -1.004 -----
RESID 121 (A): 1.943 -0.210 ----- 0.284 -2.708 -0.253
RESID 122 (L): 1.393 -0.202 ----- -1.071 0.206 -0.582
RESID 123 (D): 1.647 -0.049 ----- 1.416 -0.641 0.731
RESID 124 (V): -1.494 -0.011 ----- 1.312 -2.832 -0.036
RESID 125 (E): 4.403 -0.011 ----- 0.803 -0.514 0.650
RESID 126 (D): 4.147 -0.687 ----- 0.383 0.207 0.365
RESID 127 (P): ----- 0.336 ----- -0.970 -1.174 -----
RESID 128 (Y): -0.099 -0.527 ----- 3.436 -0.972 -0.247
RESID 129 (Y): 3.517 -0.233 ----- 1.201 -2.882 0.765
RESID 130 (G): 0.603 ----- ----- -1.044 ----- -0.647
RESID 131 (D): 2.196 0.431 ----- -0.211 1.146 1.814
RESID 132 (H): ----- -0.153 ----- 1.755 0.053 -----
RESID 133 (S): 0.037 0.158 ----- -0.065 -0.131 0.173
RESID 134 (D): 2.372 0.225 ----- 1.082 1.271 -0.352
RESID 135 (F): 0.602 -0.549 ----- 3.220 0.974 0.417
RESID 136 (E): 3.027 0.014 ----- 0.683 -0.322 0.224
RESID 137 (E): 0.027 0.174 ----- 0.203 -0.217 -0.587
RESID 138 (V): 0.083 -0.126 ----- 0.761 -0.251 0.194
RESID 139 (F): -1.822 -0.511 ----- 1.210 0.259 0.125
RESID 140 (A): -0.774 -0.181 ----- 0.231 -0.106 0.005
RESID 141 (V): -0.088 0.219 ----- -0.816 0.497 0.249
RESID 142 (I): 1.773 -0.111 ----- 0.601 -0.476 -0.103
RESID 143 (E): 0.822 -0.207 ----- 0.621 0.694 0.401
RESID 144 (S): -2.895 -0.009 ----- 0.342 0.117 -0.280
RESID 145 (A): -1.346 -0.236 ----- -0.732 2.463 -0.214
RESID 146 (L): -5.395 0.002 ----- -0.392 0.032 -0.808
RESID 147 (P): ----- 0.163 ----- 3.221 0.242 -----
RESID 148 (G): -3.782 ----- ----- 1.632 ----- 0.034
RESID 149 (L): 4.502 0.298 ----- 0.098 -0.152 -0.733
RESID 150 (H): 2.610 0.101 ----- 1.545 0.899 -0.125
RESID 151 (D): -1.586 -0.012 ----- -0.330 -0.625 -0.329
RESID 152 (W): 0.526 -0.493 ----- 1.486 -0.037 -0.070
RESID 153 (V): 2.576 -0.471 ----- 0.739 0.594 0.008
RESID 154 (D): -0.677 -0.087 ----- -0.585 -0.829 0.083
RESID 155 (E): 0.703 0.003 ----- -0.045 0.000 -0.581
RESID 156 (R): 0.268 -0.187 ----- -0.194 -0.284 -0.313
RESID 157 (L): 1.510 -0.167 ----- -1.044 0.993 0.059
RESID 158 (A): -1.354 0.090 ----- -1.496 -0.013 -0.258
RESID 159 (R): 0.696 0.163 ----- -1.565 0.526 -0.130
RESID 160 (N): 0.408 0.136 ----- -1.878 0.495 0.515
RESID 161 (G): 0.927 ----- ----- 1.301 ----- 0.385
RESID 162 (P): ----- -0.177 ----- 0.570 0.370 -----
DATA CS_STAT_INFO N RMS: 3.203 ppm Count: 149 Average Difference: 0.064 +/- 3.213 ppm
DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 175 Average Difference: 0.038 +/- 0.389 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 161 Average Difference: -0.258 +/- 0.999 ppm
DATA CS_STAT_INFO CB RMS: 1.373 ppm Count: 147 Average Difference: -0.182 +/- 1.365 ppm
DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 149 Average Difference: -0.047 +/- 0.703 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 120.558 -0.708
RESID 1 (M): HA 4.500 4.500 4.670 -0.170
RESID 1 (M): CA 55.450 55.450 55.605 -0.155
RESID 1 (M): CB 33.170 33.170 31.256 1.913
RESID 1 (M): H 8.140 8.140 8.363 -0.223
RESID 2 (S): N 117.000 117.000 114.742 2.258
RESID 2 (S): HA 4.430 4.430 4.759 -0.329
RESID 2 (S): CA 58.320 58.320 58.090 0.230
RESID 2 (S): CB 63.990 63.990 65.510 -1.520
RESID 2 (S): H 8.340 8.340 7.690 0.650
RESID 3 (D): N 123.200 123.200 119.134 4.066
RESID 3 (D): HA 4.860 4.860 4.883 -0.023
RESID 3 (D): CA 52.880 52.880 52.893 -0.013
RESID 3 (D): CB 40.800 40.800 40.868 -0.069
RESID 3 (D): H 8.260 8.260 8.237 0.023
RESID 4 (P): HA 4.400 4.400 4.507 -0.107
RESID 4 (P): CA 62.820 62.820 62.621 0.199
RESID 4 (P): CB 31.910 31.910 32.701 -0.791
RESID 5 (L): N 123.160 123.160 120.362 2.798
RESID 5 (L): HA 4.390 4.390 4.393 -0.003
RESID 5 (L): CA 55.280 55.280 55.228 0.052
RESID 5 (L): CB 44.350 44.350 43.690 0.660
RESID 5 (L): H 7.670 7.670 7.989 -0.319
RESID 6 (H): N 127.160 127.160 117.989 9.171
RESID 6 (H): HA 6.030 6.030 5.046 0.984
RESID 6 (H): CA 52.900 52.900 55.125 -2.225
RESID 6 (H): CB 32.130 32.130 31.473 0.657
RESID 6 (H): H 10.080 10.080 8.630 1.450
RESID 7 (V): N 128.620 128.620 127.465 1.155
RESID 7 (V): HA 4.500 4.500 5.054 -0.554
RESID 7 (V): CA 60.800 60.800 60.316 0.484
RESID 7 (V): CB 34.800 34.800 32.236 2.563
RESID 7 (V): H 8.930 8.930 9.174 -0.244
RESID 8 (T): N 121.530 121.530 123.259 -1.729
RESID 8 (T): HA 5.270 5.270 4.719 0.551
RESID 8 (T): CA 58.520 58.520 59.427 -0.907
RESID 8 (T): CB 70.750 70.750 69.715 1.036
RESID 8 (T): H 7.970 7.970 8.943 -0.973
RESID 9 (F): N 125.360 125.360 128.600 -3.240
RESID 9 (F): HA 5.210 5.210 5.071 0.139
RESID 9 (F): CA 56.310 56.310 55.977 0.333
RESID 9 (F): CB 42.830 42.830 39.335 3.495
RESID 9 (F): H 8.180 8.180 8.184 -0.004
RESID 10 (V): N 121.120 121.120 123.491 -2.371
RESID 10 (V): HA 5.360 5.360 5.280 0.080
RESID 10 (V): CA 60.420 60.420 61.107 -0.687
RESID 10 (V): CB 35.550 35.550 33.335 2.215
RESID 10 (V): H 8.710 8.710 9.238 -0.528
RESID 11 (C): N 123.270 123.270 126.268 -2.998
RESID 11 (C): HA 3.260 3.260 4.448 -1.188
RESID 11 (C): CA 57.630 57.630 55.583 2.047
RESID 11 (C): CB 30.350 30.350 31.087 -0.737
RESID 11 (C): H 7.940 7.940 8.911 -0.971
RESID 12 (T): HA 5.010 5.010 4.124 0.886
RESID 12 (T): CA 64.870 64.870 63.388 1.482
RESID 12 (T): CB 69.180 69.180 67.836 1.344
RESID 13 (G): CA 44.960 44.960 45.063 -0.103
RESID 14 (N): N 119.960 119.960 116.859 3.101
RESID 14 (N): HA 3.930 3.930 4.387 -0.457
RESID 14 (N): CA 54.870 54.870 54.060 0.810
RESID 14 (N): CB 40.670 40.670 38.123 2.547
RESID 14 (N): H 9.280 9.280 8.724 0.556
RESID 15 (I): N 101.060 101.060 108.655 -7.595
RESID 15 (I): HA 4.680 4.680 4.785 -0.105
RESID 15 (I): CA 62.790 62.790 61.411 1.379
RESID 15 (I): CB 42.140 42.140 38.734 3.406
RESID 15 (I): H 7.100 7.100 7.907 -0.807
RESID 16 (C): N 116.020 116.020 120.775 -4.755
RESID 16 (C): HA 4.940 4.940 4.663 0.277
RESID 16 (C): CA 60.060 60.060 59.361 0.700
RESID 16 (C): CB 28.950 28.950 29.160 -0.210
RESID 16 (C): H 7.700 7.700 7.993 -0.293
RESID 18 (S): N 122.340 122.340 116.576 5.764
RESID 18 (S): HA 3.810 3.810 4.249 -0.439
RESID 18 (S): CA 62.710 62.710 63.072 -0.362
RESID 18 (S): CB 64.860 64.860 61.018 3.842
RESID 18 (S): H 11.420 11.420 8.513 2.907
RESID 19 (P): HA 3.970 3.970 4.000 -0.030
RESID 19 (P): CA 65.030 65.030 65.017 0.013
RESID 19 (P): CB 28.690 28.690 30.887 -2.197
RESID 20 (M): N 112.430 112.430 117.860 -5.430
RESID 20 (M): HA 3.730 3.730 3.881 -0.151
RESID 20 (M): CA 60.160 60.160 59.726 0.434
RESID 20 (M): CB 33.040 33.040 32.126 0.914
RESID 20 (M): H 6.310 6.310 7.470 -1.160
RESID 21 (A): N 117.800 117.800 119.755 -1.955
RESID 21 (A): HA 3.400 3.400 3.764 -0.364
RESID 21 (A): CA 54.990 54.990 54.361 0.629
RESID 21 (A): CB 16.490 16.490 17.634 -1.144
RESID 21 (A): H 6.550 6.550 7.403 -0.853
RESID 22 (E): N 115.520 115.520 118.622 -3.102
RESID 22 (E): HA 3.680 3.680 4.009 -0.329
RESID 22 (E): CA 59.550 59.550 59.599 -0.049
RESID 22 (E): CB 29.790 29.790 29.738 0.052
RESID 22 (E): H 7.800 7.800 7.635 0.165
RESID 23 (K): N 114.220 114.220 116.636 -2.416
RESID 23 (K): HA 4.000 4.000 4.082 -0.082
RESID 23 (K): CA 57.760 57.760 58.075 -0.315
RESID 23 (K): CB 30.800 30.800 32.319 -1.519
RESID 23 (K): H 8.040 8.040 7.629 0.411
RESID 24 (M): N 115.250 115.250 118.990 -3.740
RESID 24 (M): HA 3.950 3.950 3.442 0.508
RESID 24 (M): CA 57.980 57.980 58.865 -0.885
RESID 24 (M): CB 35.500 35.500 32.179 3.321
RESID 24 (M): H 7.610 7.610 7.570 0.040
RESID 25 (F): N 119.090 119.090 116.060 3.030
RESID 25 (F): HA 4.340 4.340 4.510 -0.170
RESID 25 (F): CA 60.030 60.030 60.074 -0.044
RESID 25 (F): CB 39.460 39.460 37.379 2.081
RESID 25 (F): H 8.560 8.560 7.735 0.825
RESID 26 (A): N 117.830 117.830 122.715 -4.885
RESID 26 (A): HA 3.930 3.930 3.725 0.205
RESID 26 (A): CA 56.060 56.060 55.122 0.938
RESID 26 (A): CB 18.410 18.410 17.859 0.551
RESID 26 (A): H 8.800 8.800 7.154 1.646
RESID 27 (Q): N 117.550 117.550 118.264 -0.714
RESID 27 (Q): HA 4.050 4.050 3.970 0.080
RESID 27 (Q): CA 59.610 59.610 58.910 0.700
RESID 27 (Q): CB 28.450 28.450 28.048 0.402
RESID 27 (Q): H 7.690 7.690 7.781 -0.091
RESID 28 (Q): N 117.530 117.530 119.826 -2.296
RESID 28 (Q): HA 4.140 4.140 4.033 0.107
RESID 28 (Q): CA 59.180 59.180 58.827 0.353
RESID 28 (Q): CB 28.110 28.110 28.917 -0.807
RESID 28 (Q): H 8.210 8.210 7.543 0.667
RESID 29 (L): N 119.330 119.330 119.301 0.029
RESID 29 (L): HA 3.930 3.930 4.040 -0.110
RESID 29 (L): CA 58.080 58.080 57.926 0.154
RESID 29 (L): CB 41.900 41.900 41.502 0.398
RESID 29 (L): H 8.540 8.540 8.327 0.213
RESID 30 (R): N 120.880 120.880 117.865 3.015
RESID 30 (R): HA 3.970 3.970 4.084 -0.114
RESID 30 (R): CA 59.790 59.790 59.036 0.754
RESID 30 (R): CB 29.520 29.520 29.438 0.082
RESID 30 (R): H 8.050 8.050 7.840 0.210
RESID 31 (H): N 119.770 119.770 118.330 1.440
RESID 31 (H): HA 4.550 4.550 4.428 0.122
RESID 31 (H): CA 58.080 58.080 58.396 -0.316
RESID 31 (H): CB 30.710 30.710 30.234 0.476
RESID 31 (H): H 8.440 8.440 8.588 -0.148
RESID 32 (R): N 115.430 115.430 117.280 -1.850
RESID 32 (R): HA 4.590 4.590 4.509 0.081
RESID 32 (R): CA 55.970 55.970 56.147 -0.177
RESID 32 (R): CB 31.220 31.220 31.862 -0.642
RESID 32 (R): H 7.500 7.500 7.841 -0.341
RESID 33 (G): N 106.730 106.730 109.169 -2.439
RESID 33 (G): CA 46.200 46.200 45.157 1.043
RESID 33 (G): H 7.750 7.750 8.303 -0.553
RESID 34 (L): N 119.980 119.980 117.178 2.802
RESID 34 (L): HA 4.680 4.680 4.856 -0.176
RESID 34 (L): CA 54.150 54.150 53.919 0.231
RESID 34 (L): CB 43.190 43.190 42.796 0.394
RESID 34 (L): H 7.980 7.980 8.519 -0.539
RESID 35 (G): N 108.660 108.660 108.654 0.006
RESID 35 (G): CA 47.100 47.100 47.734 -0.634
RESID 35 (G): H 8.830 8.830 7.764 1.066
RESID 36 (D): N 115.360 115.360 120.342 -4.982
RESID 36 (D): HA 4.770 4.770 4.565 0.205
RESID 36 (D): CA 54.390 54.390 56.560 -2.171
RESID 36 (D): CB 41.170 41.170 40.646 0.524
RESID 36 (D): H 8.300 8.300 8.231 0.069
RESID 37 (A): N 121.460 121.460 120.691 0.769
RESID 37 (A): HA 4.310 4.310 4.437 -0.127
RESID 37 (A): CA 52.950 52.950 53.195 -0.245
RESID 37 (A): CB 20.850 20.850 19.953 0.897
RESID 37 (A): H 7.380 7.380 7.645 -0.265
RESID 38 (V): N 115.660 115.660 117.008 -1.348
RESID 38 (V): HA 4.800 4.800 4.499 0.301
RESID 38 (V): CA 60.040 60.040 60.528 -0.488
RESID 38 (V): CB 35.190 35.190 35.324 -0.134
RESID 38 (V): H 7.100 7.100 7.572 -0.472
RESID 39 (R): N 129.230 129.230 127.727 1.503
RESID 39 (R): HA 4.540 4.540 4.607 -0.067
RESID 39 (R): CA 54.710 54.710 53.229 1.481
RESID 39 (R): CB 32.320 32.320 31.279 1.041
RESID 39 (R): H 9.730 9.730 8.369 1.361
RESID 40 (V): N 126.240 126.240 124.204 2.036
RESID 40 (V): HA 5.690 5.690 4.827 0.863
RESID 40 (V): CA 60.560 60.560 61.203 -0.642
RESID 40 (V): CB 33.940 33.940 33.560 0.380
RESID 40 (V): H 8.610 8.610 8.592 0.018
RESID 41 (T): N 117.310 117.310 117.347 -0.037
RESID 41 (T): HA 4.890 4.890 4.841 0.049
RESID 41 (T): CA 60.300 60.300 59.637 0.663
RESID 41 (T): CB 73.890 73.890 71.023 2.867
RESID 41 (T): H 8.870 8.870 8.963 -0.094
RESID 42 (S): N 109.960 109.960 113.452 -3.492
RESID 42 (S): HA 5.720 5.720 4.898 0.822
RESID 42 (S): CA 58.090 58.090 57.990 0.100
RESID 42 (S): CB 65.870 65.870 66.529 -0.659
RESID 42 (S): H 8.060 8.060 8.604 -0.544
RESID 43 (A): N 119.200 119.200 119.543 -0.343
RESID 43 (A): HA 4.260 4.260 5.356 -1.096
RESID 43 (A): CA 51.180 51.180 51.651 -0.471
RESID 43 (A): CB 20.830 20.830 21.973 -1.143
RESID 43 (A): H 8.710 8.710 9.039 -0.329
RESID 44 (G): N 104.090 104.090 106.215 -2.125
RESID 44 (G): CA 42.540 42.540 44.183 -1.643
RESID 44 (G): H 8.670 8.670 8.313 0.357
RESID 45 (T): N 114.060 114.060 117.083 -3.023
RESID 45 (T): HA 4.080 4.080 4.121 -0.041
RESID 45 (T): CA 64.680 64.680 64.526 0.154
RESID 45 (T): CB 67.880 67.880 68.711 -0.831
RESID 45 (T): H 9.120 9.120 8.394 0.726
RESID 46 (G): N 110.380 110.380 107.984 2.396
RESID 46 (G): CA 43.830 43.830 43.847 -0.017
RESID 46 (G): H 8.930 8.930 8.355 0.575
RESID 47 (N): N 113.440 113.440 117.308 -3.868
RESID 47 (N): HA 4.490 4.490 4.343 0.147
RESID 47 (N): CA 51.760 51.760 54.279 -2.518
RESID 47 (N): CB 38.850 38.850 36.714 2.136
RESID 47 (N): H 7.600 7.600 7.617 -0.017
RESID 48 (W): N 117.300 117.300 121.357 -4.057
RESID 48 (W): HA 3.900 3.900 4.405 -0.505
RESID 48 (W): CA 60.860 60.860 60.502 0.358
RESID 48 (W): CB 28.520 28.520 28.995 -0.475
RESID 48 (W): H 6.920 6.920 8.578 -1.658
RESID 49 (H): N 111.590 111.590 114.943 -3.353
RESID 49 (H): HA 4.880 4.880 4.824 0.056
RESID 49 (H): CA 53.860 53.860 55.345 -1.485
RESID 49 (H): CB 31.040 31.040 29.730 1.310
RESID 49 (H): H 8.620 8.620 8.463 0.157
RESID 50 (V): N 119.010 119.010 120.025 -1.015
RESID 50 (V): HA 3.200 3.200 3.568 -0.368
RESID 50 (V): CA 65.680 65.680 64.444 1.236
RESID 50 (V): CB 31.390 31.390 31.652 -0.262
RESID 50 (V): H 6.880 6.880 7.361 -0.481
RESID 51 (G): N 115.450 115.450 116.517 -1.067
RESID 51 (G): CA 44.940 44.940 45.642 -0.702
RESID 51 (G): H 9.120 9.120 8.965 0.155
RESID 52 (S): N 116.620 116.620 115.829 0.791
RESID 52 (S): HA 4.610 4.610 4.727 -0.117
RESID 52 (S): CA 59.310 59.310 57.825 1.484
RESID 52 (S): CB 64.630 64.630 65.046 -0.416
RESID 52 (S): H 8.430 8.430 7.953 0.477
RESID 53 (C): N 118.690 118.690 117.866 0.824
RESID 53 (C): HA 5.100 5.100 5.435 -0.335
RESID 53 (C): CA 57.670 57.670 56.005 1.665
RESID 53 (C): CB 28.350 28.350 31.475 -3.125
RESID 53 (C): H 8.170 8.170 8.406 -0.236
RESID 54 (A): N 118.580 118.580 124.299 -5.719
RESID 54 (A): HA 4.120 4.120 4.150 -0.030
RESID 54 (A): CA 52.640 52.640 53.050 -0.410
RESID 54 (A): CB 16.630 16.630 19.182 -2.552
RESID 54 (A): H 8.420 8.420 8.623 -0.203
RESID 55 (D): N 121.500 121.500 123.933 -2.433
RESID 55 (D): HA 4.340 4.340 4.432 -0.092
RESID 55 (D): CA 55.050 55.050 54.667 0.383
RESID 55 (D): CB 46.060 46.060 42.961 3.099
RESID 55 (D): H 8.470 8.470 8.420 0.050
RESID 56 (E): N 127.840 127.840 126.622 1.218
RESID 56 (E): HA 4.040 4.040 3.869 0.171
RESID 56 (E): CA 59.640 59.640 59.193 0.447
RESID 56 (E): CB 29.500 29.500 29.287 0.213
RESID 56 (E): H 9.230 9.230 8.847 0.383
RESID 57 (R): N 120.820 120.820 118.120 2.700
RESID 57 (R): HA 3.810 3.810 3.797 0.013
RESID 57 (R): CA 58.150 58.150 58.414 -0.264
RESID 57 (R): CB 27.270 27.270 28.695 -1.425
RESID 57 (R): H 9.220 9.220 8.631 0.589
RESID 58 (A): N 121.590 121.590 122.258 -0.668
RESID 58 (A): HA 4.160 4.160 4.114 0.046
RESID 58 (A): CA 54.780 54.780 54.348 0.432
RESID 58 (A): CB 18.490 18.490 18.221 0.269
RESID 58 (A): H 6.680 6.680 7.538 -0.858
RESID 59 (A): N 118.970 118.970 121.525 -2.555
RESID 59 (A): HA 3.860 3.860 3.957 -0.097
RESID 59 (A): CA 55.020 55.020 55.166 -0.146
RESID 59 (A): CB 18.070 18.070 18.383 -0.313
RESID 59 (A): H 8.540 8.540 8.519 0.021
RESID 60 (G): N 104.160 104.160 106.867 -2.707
RESID 60 (G): CA 47.270 47.270 47.136 0.134
RESID 60 (G): H 8.210 8.210 8.226 -0.016
RESID 61 (V): N 122.820 122.820 118.974 3.846
RESID 61 (V): HA 3.850 3.850 3.719 0.132
RESID 61 (V): CA 66.250 66.250 65.515 0.735
RESID 61 (V): CB 31.890 31.890 31.877 0.013
RESID 61 (V): H 7.310 7.310 7.434 -0.124
RESID 62 (L): N 120.310 120.310 121.525 -1.215
RESID 62 (L): HA 3.980 3.980 4.321 -0.341
RESID 62 (L): CA 58.950 58.950 58.727 0.223
RESID 62 (L): CB 41.500 41.500 41.386 0.114
RESID 62 (L): H 8.090 8.090 8.359 -0.269
RESID 63 (R): N 119.440 119.440 119.684 -0.244
RESID 63 (R): HA 4.180 4.180 4.321 -0.141
RESID 63 (R): CA 59.450 59.450 58.972 0.478
RESID 63 (R): CB 30.380 30.380 29.589 0.791
RESID 63 (R): H 8.740 8.740 8.560 0.180
RESID 64 (A): N 122.560 122.560 121.426 1.134
RESID 64 (A): HA 4.030 4.030 4.114 -0.084
RESID 64 (A): CA 54.540 54.540 53.986 0.554
RESID 64 (A): CB 18.080 18.080 18.344 -0.264
RESID 64 (A): H 7.910 7.910 7.711 0.199
RESID 65 (H): N 112.690 112.690 115.279 -2.589
RESID 65 (H): HA 4.640 4.640 4.662 -0.022
RESID 65 (H): CA 55.500 55.500 56.097 -0.597
RESID 65 (H): CB 30.320 30.320 29.821 0.499
RESID 65 (H): H 7.410 7.410 7.824 -0.414
RESID 66 (G): N 107.440 107.440 106.299 1.141
RESID 66 (G): CA 46.360 46.360 45.217 1.143
RESID 66 (G): H 7.850 7.850 7.508 0.342
RESID 67 (Y): N 119.940 119.940 121.498 -1.558
RESID 67 (Y): HA 4.800 4.800 4.839 -0.039
RESID 67 (Y): CA 57.100 57.100 56.076 1.024
RESID 67 (Y): CB 39.860 39.860 38.947 0.913
RESID 67 (Y): H 8.380 8.380 8.280 0.100
RESID 68 (P): HA 4.560 4.560 4.489 0.071
RESID 68 (P): CA 62.600 62.600 62.937 -0.337
RESID 68 (P): CB 32.810 32.810 32.455 0.355
RESID 69 (T): N 100.660 100.660 107.056 -6.396
RESID 69 (T): HA 4.300 4.300 4.385 -0.085
RESID 69 (T): CA 61.250 61.250 61.614 -0.364
RESID 69 (T): CB 70.740 70.740 70.037 0.703
RESID 69 (T): H 7.860 7.860 8.027 -0.167
RESID 70 (D): N 122.880 122.880 121.512 1.368
RESID 70 (D): HA 4.410 4.410 4.899 -0.489
RESID 70 (D): CA 55.870 55.870 53.952 1.918
RESID 70 (D): CB 40.970 40.970 42.337 -1.367
RESID 70 (D): H 7.940 7.940 7.751 0.189
RESID 71 (H): N 121.720 121.720 120.833 0.887
RESID 71 (H): HA 4.700 4.700 4.769 -0.069
RESID 71 (H): CA 57.390 57.390 55.942 1.448
RESID 71 (H): CB 35.340 35.340 32.131 3.209
RESID 71 (H): H 8.000 8.000 8.072 -0.072
RESID 72 (R): N 125.760 125.760 122.493 3.267
RESID 72 (R): HA 4.290 4.290 4.918 -0.628
RESID 72 (R): CA 54.430 54.430 54.218 0.212
RESID 72 (R): CB 32.310 32.310 31.883 0.427
RESID 72 (R): H 7.230 7.230 8.198 -0.968
RESID 73 (A): N 127.970 127.970 129.173 -1.203
RESID 73 (A): HA 4.630 4.630 4.593 0.037
RESID 73 (A): CA 52.180 52.180 52.250 -0.070
RESID 73 (A): CB 18.900 18.900 20.002 -1.102
RESID 73 (A): H 9.090 9.090 8.355 0.735
RESID 74 (A): N 126.090 126.090 125.191 0.899
RESID 74 (A): HA 4.790 4.790 4.781 0.009
RESID 74 (A): CA 50.970 50.970 50.472 0.498
RESID 74 (A): CB 23.620 23.620 22.163 1.457
RESID 74 (A): H 9.410 9.410 9.635 -0.225
RESID 75 (Q): N 123.260 123.260 121.034 2.226
RESID 75 (Q): HA 4.950 4.950 4.607 0.343
RESID 75 (Q): CA 53.550 53.550 53.966 -0.416
RESID 75 (Q): CB 30.050 30.050 30.751 -0.701
RESID 75 (Q): H 8.800 8.800 8.477 0.323
RESID 76 (V): N 125.510 125.510 123.736 1.774
RESID 76 (V): HA 3.300 3.300 3.405 -0.105
RESID 76 (V): CA 63.580 63.580 63.397 0.183
RESID 76 (V): CB 32.490 32.490 29.888 2.602
RESID 76 (V): H 8.550 8.550 7.937 0.613
RESID 77 (G): N 121.850 121.850 116.556 5.294
RESID 77 (G): CA 43.840 43.840 44.355 -0.514
RESID 77 (G): H 10.930 10.930 8.344 2.586
RESID 78 (T): N 115.210 115.210 115.643 -0.433
RESID 78 (T): HA 3.700 3.700 3.991 -0.291
RESID 78 (T): CA 66.440 66.440 67.559 -1.119
RESID 78 (T): CB 68.770 68.770 68.872 -0.102
RESID 78 (T): H 8.540 8.540 8.425 0.115
RESID 79 (E): N 119.360 119.360 118.918 0.442
RESID 79 (E): HA 3.960 3.960 4.033 -0.073
RESID 79 (E): CA 59.030 59.030 58.867 0.163
RESID 79 (E): CB 29.060 29.060 28.889 0.171
RESID 79 (E): H 9.110 9.110 8.930 0.180
RESID 80 (H): N 118.380 118.380 117.332 1.048
RESID 80 (H): HA 3.940 3.940 4.281 -0.341
RESID 80 (H): CA 60.420 60.420 59.151 1.269
RESID 80 (H): CB 30.930 30.930 30.280 0.650
RESID 80 (H): H 7.040 7.040 7.521 -0.481
RESID 81 (L): N 114.010 114.010 119.285 -5.275
RESID 81 (L): HA 3.900 3.900 4.108 -0.208
RESID 81 (L): CA 56.680 56.680 56.618 0.062
RESID 81 (L): CB 40.730 40.730 41.447 -0.717
RESID 81 (L): H 7.850 7.850 8.241 -0.391
RESID 82 (A): N 119.050 119.050 118.229 0.821
RESID 82 (A): HA 4.390 4.390 4.257 0.133
RESID 82 (A): CA 51.200 51.200 51.447 -0.247
RESID 82 (A): CB 19.180 19.180 18.863 0.317
RESID 82 (A): H 6.950 6.950 7.335 -0.385
RESID 83 (A): N 122.500 122.500 122.108 0.392
RESID 83 (A): HA 3.760 3.760 4.219 -0.459
RESID 83 (A): CA 53.350 53.350 52.058 1.292
RESID 83 (A): CB 17.320 17.320 19.149 -1.829
RESID 83 (A): H 7.280 7.280 7.254 0.026
RESID 84 (D): N 118.740 118.740 120.616 -1.876
RESID 84 (D): HA 4.410 4.410 4.669 -0.259
RESID 84 (D): CA 57.640 57.640 56.284 1.356
RESID 84 (D): CB 42.900 42.900 42.074 0.826
RESID 84 (D): H 8.440 8.440 8.393 0.047
RESID 85 (L): N 115.180 115.180 118.292 -3.112
RESID 85 (L): HA 4.180 4.180 4.832 -0.652
RESID 85 (L): CA 55.040 55.040 53.767 1.273
RESID 85 (L): CB 45.170 45.170 44.689 0.481
RESID 85 (L): H 7.280 7.280 8.237 -0.957
RESID 86 (L): N 128.140 128.140 127.684 0.456
RESID 86 (L): HA 4.690 4.690 4.880 -0.190
RESID 86 (L): CA 55.380 55.380 53.723 1.657
RESID 86 (L): CB 42.170 42.170 42.521 -0.351
RESID 86 (L): H 8.780 8.780 9.059 -0.279
RESID 87 (V): N 122.630 122.630 127.116 -4.486
RESID 87 (V): HA 4.630 4.630 4.888 -0.258
RESID 87 (V): CA 59.910 59.910 61.449 -1.539
RESID 87 (V): CB 30.840 30.840 30.817 0.023
RESID 87 (V): H 9.010 9.010 8.976 0.034
RESID 88 (A): N 129.820 129.820 131.572 -1.752
RESID 88 (A): HA 4.520 4.520 4.811 -0.291
RESID 88 (A): CA 50.780 50.780 51.526 -0.746
RESID 88 (A): CB 20.780 20.780 21.053 -0.273
RESID 88 (A): H 8.590 8.590 9.154 -0.564
RESID 89 (L): N 129.280 129.280 120.036 9.244
RESID 89 (L): HA 4.310 4.310 4.614 -0.304
RESID 89 (L): CA 55.450 55.450 55.252 0.198
RESID 89 (L): CB 38.020 38.020 41.895 -3.875
RESID 89 (L): H 8.570 8.570 8.619 -0.049
RESID 90 (D): N 126.910 126.910 116.698 10.212
RESID 90 (D): HA 4.800 4.800 4.798 0.002
RESID 90 (D): CA 52.950 52.950 53.513 -0.563
RESID 90 (D): CB 43.810 43.810 44.629 -0.819
RESID 90 (D): H 11.450 11.450 7.573 3.877
RESID 91 (R): N 116.950 116.950 120.573 -3.623
RESID 91 (R): HA 4.020 4.020 3.941 0.079
RESID 91 (R): CA 58.830 58.830 59.609 -0.779
RESID 91 (R): CB 30.280 30.280 29.820 0.460
RESID 91 (R): H 8.650 8.650 8.162 0.488
RESID 92 (N): N 120.740 120.740 118.524 2.216
RESID 92 (N): HA 4.380 4.380 4.488 -0.108
RESID 92 (N): CA 56.130 56.130 55.972 0.158
RESID 92 (N): CB 37.620 37.620 37.301 0.319
RESID 92 (N): H 8.610 8.610 8.178 0.432
RESID 93 (H): N 121.170 121.170 119.588 1.582
RESID 93 (H): HA 4.190 4.190 4.302 -0.112
RESID 93 (H): CA 59.510 59.510 58.960 0.550
RESID 93 (H): CB 31.380 31.380 29.436 1.944
RESID 93 (H): H 7.430 7.430 7.609 -0.179
RESID 94 (A): N 118.270 118.270 121.439 -3.169
RESID 94 (A): HA 3.740 3.740 3.962 -0.222
RESID 94 (A): CA 55.500 55.500 55.405 0.095
RESID 94 (A): CB 17.970 17.970 18.373 -0.403
RESID 94 (A): H 7.190 7.190 8.329 -1.139
RESID 95 (R): N 117.190 117.190 119.221 -2.031
RESID 95 (R): HA 3.910 3.910 4.029 -0.119
RESID 95 (R): CA 59.500 59.500 59.323 0.177
RESID 95 (R): CB 30.230 30.230 29.976 0.254
RESID 95 (R): H 7.600 7.600 7.749 -0.149
RESID 96 (L): N 120.700 120.700 119.409 1.291
RESID 96 (L): HA 4.080 4.080 3.984 0.096
RESID 96 (L): CA 57.900 57.900 57.652 0.248
RESID 96 (L): CB 41.340 41.340 41.644 -0.304
RESID 96 (L): H 7.990 7.990 7.814 0.176
RESID 97 (L): N 118.390 118.390 118.589 -0.199
RESID 97 (L): HA 3.910 3.910 3.860 0.050
RESID 97 (L): CA 58.100 58.100 58.093 0.007
RESID 97 (L): CB 41.890 41.890 41.220 0.670
RESID 97 (L): H 8.210 8.210 7.991 0.219
RESID 98 (R): N 117.470 117.470 118.283 -0.813
RESID 98 (R): HA 4.480 4.480 4.064 0.416
RESID 98 (R): CA 58.360 58.360 59.012 -0.652
RESID 98 (R): CB 28.740 28.740 29.554 -0.814
RESID 98 (R): H 7.740 7.740 7.756 -0.016
RESID 99 (Q): N 121.400 121.400 118.229 3.171
RESID 99 (Q): HA 4.070 4.070 4.166 -0.096
RESID 99 (Q): CA 58.680 58.680 58.160 0.520
RESID 99 (Q): CB 28.320 28.320 28.405 -0.085
RESID 99 (Q): H 8.030 8.030 8.121 -0.091
RESID 100 (L): N 118.940 118.940 117.516 1.424
RESID 100 (L): HA 4.260 4.260 4.232 0.028
RESID 100 (L): CA 55.460 55.460 55.255 0.204
RESID 100 (L): CB 42.240 42.240 42.283 -0.043
RESID 100 (L): H 7.780 7.780 7.913 -0.133
RESID 101 (G): N 105.740 105.740 104.128 1.612
RESID 101 (G): CA 45.030 45.030 44.475 0.555
RESID 101 (G): H 7.700 7.700 7.629 0.071
RESID 102 (V): N 122.330 122.330 121.677 0.653
RESID 102 (V): HA 3.630 3.630 4.120 -0.490
RESID 102 (V): CA 63.600 63.600 62.062 1.538
RESID 102 (V): CB 31.490 31.490 33.672 -2.182
RESID 102 (V): H 7.520 7.520 7.869 -0.349
RESID 103 (E): N 128.990 128.990 114.408 14.582
RESID 103 (E): HA 4.170 4.170 4.447 -0.277
RESID 103 (E): CA 56.920 56.920 54.913 2.007
RESID 103 (E): CB 28.950 28.950 32.619 -3.669
RESID 103 (E): H 9.210 9.210 8.025 1.185
RESID 104 (A): N 124.410 124.410 122.552 1.858
RESID 104 (A): HA 3.760 3.760 4.204 -0.444
RESID 104 (A): CA 55.640 55.640 55.039 0.601
RESID 104 (A): CB 18.140 18.140 18.672 -0.532
RESID 104 (A): H 8.500 8.500 8.683 -0.183
RESID 105 (A): N 115.110 115.110 119.970 -4.860
RESID 105 (A): HA 4.130 4.130 4.206 -0.076
RESID 105 (A): CA 54.040 54.040 54.859 -0.819
RESID 105 (A): CB 19.060 19.060 18.635 0.425
RESID 105 (A): H 8.270 8.270 8.406 -0.136
RESID 106 (R): N 115.080 115.080 114.837 0.243
RESID 106 (R): HA 4.460 4.460 4.905 -0.445
RESID 106 (R): CA 56.510 56.510 56.695 -0.185
RESID 106 (R): CB 32.370 32.370 31.908 0.462
RESID 106 (R): H 7.740 7.740 7.876 -0.136
RESID 107 (V): N 118.170 118.170 122.237 -4.067
RESID 107 (V): HA 5.070 5.070 4.128 0.942
RESID 107 (V): CA 60.640 60.640 62.456 -1.816
RESID 107 (V): CB 33.600 33.600 31.973 1.627
RESID 107 (V): H 7.290 7.290 8.275 -0.985
RESID 108 (R): N 124.250 124.250 128.534 -4.284
RESID 108 (R): HA 4.620 4.620 4.606 0.014
RESID 108 (R): CA 51.890 51.890 53.108 -1.218
RESID 108 (R): CB 34.980 34.980 34.336 0.644
RESID 108 (R): H 8.420 8.420 9.170 -0.750
RESID 109 (M): N 119.570 119.570 121.777 -2.207
RESID 109 (M): HA 4.960 4.960 4.875 0.085
RESID 109 (M): CA 53.820 53.820 54.268 -0.448
RESID 109 (M): CB 30.680 30.680 32.354 -1.674
RESID 109 (M): H 8.890 8.890 8.632 0.258
RESID 110 (L): N 128.660 128.660 126.505 2.155
RESID 110 (L): HA 3.960 3.960 4.319 -0.359
RESID 110 (L): CA 59.600 59.600 59.117 0.482
RESID 110 (L): CB 41.080 41.080 41.670 -0.590
RESID 110 (L): H 9.200 9.200 9.092 0.108
RESID 111 (R): N 111.910 111.910 116.405 -4.495
RESID 111 (R): HA 3.950 3.950 4.080 -0.130
RESID 111 (R): CA 59.920 59.920 58.703 1.217
RESID 111 (R): CB 28.500 28.500 29.579 -1.079
RESID 111 (R): H 8.930 8.930 8.633 0.297
RESID 112 (S): N 114.800 114.800 115.038 -0.238
RESID 112 (S): HA 4.290 4.290 4.303 -0.013
RESID 112 (S): CA 60.880 60.880 59.766 1.114
RESID 112 (S): CB 63.190 63.190 62.408 0.782
RESID 112 (S): H 7.680 7.680 7.621 0.059
RESID 113 (F): N 119.260 119.260 118.643 0.617
RESID 113 (F): HA 4.350 4.350 4.502 -0.152
RESID 113 (F): CA 59.930 59.930 59.042 0.888
RESID 113 (F): CB 39.720 39.720 39.726 -0.006
RESID 113 (F): H 7.600 7.600 7.618 -0.018
RESID 114 (D): N 121.170 121.170 121.178 -0.008
RESID 114 (D): HA 5.020 5.020 5.035 -0.015
RESID 114 (D): CA 51.100 51.100 51.639 -0.539
RESID 114 (D): CB 42.510 42.510 42.197 0.313
RESID 114 (D): H 7.430 7.430 7.505 -0.075
RESID 115 (P): HA 4.490 4.490 4.460 0.030
RESID 115 (P): CA 64.350 64.350 64.064 0.286
RESID 115 (P): CB 32.270 32.270 32.253 0.017
RESID 116 (R): N 117.910 117.910 117.142 0.768
RESID 116 (R): HA 4.270 4.270 4.456 -0.186
RESID 116 (R): CA 56.450 56.450 55.647 0.803
RESID 116 (R): CB 29.960 29.960 29.781 0.179
RESID 116 (R): H 8.580 8.580 8.288 0.292
RESID 117 (S): N 116.130 116.130 114.479 1.651
RESID 117 (S): HA 3.980 3.980 4.300 -0.320
RESID 117 (S): CA 59.790 59.790 60.933 -1.143
RESID 117 (S): CB 63.760 63.760 64.121 -0.361
RESID 117 (S): H 7.950 7.950 7.637 0.313
RESID 118 (G): N 110.080 110.080 106.675 3.405
RESID 118 (G): CA 45.370 45.370 45.312 0.058
RESID 118 (G): H 8.150 8.150 7.891 0.259
RESID 119 (T): HA 4.020 4.020 4.497 -0.477
RESID 119 (T): CA 63.290 63.290 62.545 0.745
RESID 119 (T): CB 69.140 69.140 69.556 -0.416
RESID 120 (H): HA 4.570 4.570 4.757 -0.187
RESID 120 (H): CA 56.010 56.010 55.173 0.837
RESID 120 (H): CB 30.990 30.990 31.341 -0.351
RESID 121 (A): N 125.880 125.880 124.898 0.982
RESID 121 (A): HA 4.340 4.340 4.525 -0.185
RESID 121 (A): CA 51.510 51.510 51.404 0.106
RESID 121 (A): CB 18.600 18.600 20.506 -1.906
RESID 121 (A): H 7.980 7.980 8.382 -0.402
RESID 122 (L): N 119.810 119.810 121.661 -1.851
RESID 122 (L): HA 4.280 4.280 4.384 -0.104
RESID 122 (L): CA 54.490 54.490 54.223 0.267
RESID 122 (L): CB 43.700 43.700 41.156 2.544
RESID 122 (L): H 7.810 7.810 8.381 -0.571
RESID 123 (D): N 119.050 119.050 114.138 4.912
RESID 123 (D): HA 4.570 4.570 4.586 -0.016
RESID 123 (D): CA 55.320 55.320 53.245 2.075
RESID 123 (D): CB 42.670 42.670 43.042 -0.372
RESID 123 (D): H 8.270 8.270 7.438 0.832
RESID 124 (V): N 121.970 121.970 120.553 1.417
RESID 124 (V): HA 4.260 4.260 4.299 -0.039
RESID 124 (V): CA 62.310 62.310 60.893 1.417
RESID 124 (V): CB 30.780 30.780 34.059 -3.279
RESID 124 (V): H 7.930 7.930 7.998 -0.068
RESID 125 (E): N 129.490 129.490 124.377 5.113
RESID 125 (E): HA 4.080 4.080 4.210 -0.130
RESID 125 (E): CA 57.010 57.010 55.755 1.255
RESID 125 (E): CB 29.800 29.800 30.497 -0.697
RESID 125 (E): H 9.100 9.100 8.353 0.747
RESID 126 (D): N 122.300 122.300 118.476 3.824
RESID 126 (D): HA 4.110 4.110 4.867 -0.757
RESID 126 (D): CA 51.720 51.720 51.508 0.212
RESID 126 (D): CB 42.520 42.520 42.519 0.001
RESID 126 (D): H 8.630 8.630 8.205 0.425
RESID 127 (P): HA 4.550 4.550 4.245 0.305
RESID 127 (P): CA 62.600 62.600 63.729 -1.129
RESID 127 (P): CB 30.980 30.980 32.185 -1.205
RESID 128 (Y): N 122.380 122.380 123.304 -0.924
RESID 128 (Y): HA 3.800 3.800 4.244 -0.444
RESID 128 (Y): CA 63.120 63.120 60.076 3.044
RESID 128 (Y): CB 39.390 39.390 39.727 -0.337
RESID 128 (Y): H 8.670 8.670 9.589 -0.919
RESID 129 (Y): N 116.300 116.300 114.350 1.950
RESID 129 (Y): HA 4.490 4.490 4.718 -0.228
RESID 129 (Y): CA 58.480 58.480 57.808 0.672
RESID 129 (Y): CB 36.660 36.660 39.236 -2.576
RESID 129 (Y): H 8.680 8.680 8.128 0.552
RESID 130 (G): N 110.870 110.870 110.614 0.256
RESID 130 (G): CA 44.080 44.080 44.836 -0.756
RESID 130 (G): H 8.060 8.060 8.461 -0.401
RESID 131 (D): N 121.590 121.590 119.126 2.464
RESID 131 (D): HA 5.070 5.070 4.660 0.410
RESID 131 (D): CA 52.000 52.000 51.230 0.770
RESID 131 (D): CB 43.600 43.600 43.026 0.574
RESID 131 (D): H 9.290 9.290 7.879 1.411
RESID 132 (H): HA 4.110 4.110 4.077 0.033
RESID 132 (H): CA 61.570 61.570 59.742 1.828
RESID 132 (H): CB 30.480 30.480 30.215 0.265
RESID 133 (S): N 115.370 115.370 115.377 -0.007
RESID 133 (S): HA 4.180 4.180 3.953 0.227
RESID 133 (S): CA 62.070 62.070 62.426 -0.356
RESID 133 (S): CB 62.160 62.160 62.612 -0.452
RESID 133 (S): H 8.420 8.420 7.898 0.522
RESID 134 (D): N 123.360 123.360 121.541 1.819
RESID 134 (D): HA 4.530 4.530 4.356 0.174
RESID 134 (D): CA 58.040 58.040 57.723 0.317
RESID 134 (D): CB 40.810 40.810 39.871 0.939
RESID 134 (D): H 7.980 7.980 8.356 -0.376
RESID 135 (F): N 118.940 118.940 118.212 0.728
RESID 135 (F): HA 3.800 3.800 4.298 -0.498
RESID 135 (F): CA 62.820 62.820 59.052 3.768
RESID 135 (F): CB 39.350 39.350 37.989 1.361
RESID 135 (F): H 7.850 7.850 7.173 0.677
RESID 136 (E): N 121.410 121.410 118.293 3.117
RESID 136 (E): HA 4.180 4.180 4.128 0.052
RESID 136 (E): CA 59.500 59.500 59.091 0.409
RESID 136 (E): CB 28.990 28.990 28.956 0.034
RESID 136 (E): H 8.150 8.150 7.870 0.280
RESID 137 (E): N 121.530 121.530 121.471 0.059
RESID 137 (E): HA 4.290 4.290 4.042 0.248
RESID 137 (E): CA 59.400 59.400 59.484 -0.084
RESID 137 (E): CB 28.890 28.890 29.040 -0.150
RESID 137 (E): H 7.870 7.870 8.328 -0.458
RESID 138 (V): N 119.930 119.930 119.662 0.268
RESID 138 (V): HA 3.480 3.480 3.710 -0.230
RESID 138 (V): CA 67.080 67.080 66.321 0.759
RESID 138 (V): CB 31.350 31.350 31.029 0.321
RESID 138 (V): H 7.770 7.770 7.637 0.133
RESID 139 (F): N 119.130 119.130 121.127 -1.997
RESID 139 (F): HA 3.560 3.560 3.936 -0.376
RESID 139 (F): CA 62.680 62.680 62.074 0.606
RESID 139 (F): CB 39.170 39.170 38.717 0.453
RESID 139 (F): H 8.050 8.050 8.217 -0.167
RESID 140 (A): N 121.040 121.040 122.544 -1.504
RESID 140 (A): HA 3.990 3.990 4.417 -0.427
RESID 140 (A): CA 55.120 55.120 54.735 0.385
RESID 140 (A): CB 18.300 18.300 18.357 -0.057
RESID 140 (A): H 8.010 8.010 8.345 -0.335
RESID 141 (V): N 118.550 118.550 119.105 -0.555
RESID 141 (V): HA 3.810 3.810 3.674 0.136
RESID 141 (V): CA 65.600 65.600 65.841 -0.241
RESID 141 (V): CB 31.450 31.450 31.630 -0.180
RESID 141 (V): H 8.300 8.300 8.291 0.009
RESID 142 (I): N 121.410 121.410 119.702 1.708
RESID 142 (I): HA 3.390 3.390 3.492 -0.102
RESID 142 (I): CA 66.050 66.050 65.384 0.666
RESID 142 (I): CB 37.310 37.310 37.856 -0.546
RESID 142 (I): H 8.150 8.150 8.091 0.059
RESID 143 (E): N 119.630 119.630 120.218 -0.588
RESID 143 (E): HA 3.540 3.540 3.804 -0.264
RESID 143 (E): CA 59.760 59.760 59.311 0.449
RESID 143 (E): CB 29.730 29.730 28.910 0.820
RESID 143 (E): H 8.640 8.640 8.224 0.416
RESID 144 (S): N 110.920 110.920 114.252 -3.332
RESID 144 (S): HA 4.230 4.230 4.254 -0.024
RESID 144 (S): CA 60.810 60.810 61.405 -0.595
RESID 144 (S): CB 63.610 63.610 63.461 0.149
RESID 144 (S): H 7.640 7.640 7.964 -0.324
RESID 145 (A): N 123.110 123.110 124.494 -1.384
RESID 145 (A): HA 4.120 4.120 4.353 -0.233
RESID 145 (A): CA 53.400 53.400 54.048 -0.648
RESID 145 (A): CB 20.880 20.880 18.291 2.589
RESID 145 (A): H 7.500 7.500 7.714 -0.214
RESID 146 (L): N 114.220 114.220 119.649 -5.429
RESID 146 (L): HA 3.940 3.940 3.881 0.059
RESID 146 (L): CA 59.050 59.050 59.479 -0.429
RESID 146 (L): CB 39.460 39.460 39.376 0.084
RESID 146 (L): H 7.410 7.410 8.211 -0.801
RESID 147 (P): HA 4.450 4.450 4.328 0.122
RESID 147 (P): CA 67.840 67.840 64.704 3.136
RESID 147 (P): CB 31.220 31.220 31.000 0.220
RESID 148 (G): N 102.590 102.590 106.377 -3.787
RESID 148 (G): CA 47.260 47.260 45.602 1.658
RESID 148 (G): H 7.960 7.960 7.922 0.038
RESID 149 (L): N 128.060 128.060 123.407 4.653
RESID 149 (L): HA 3.630 3.630 3.193 0.437
RESID 149 (L): CA 57.350 57.350 57.111 0.239
RESID 149 (L): CB 41.200 41.200 41.279 -0.079
RESID 149 (L): H 7.620 7.620 8.365 -0.745
RESID 150 (H): N 120.730 120.730 118.435 2.295
RESID 150 (H): HA 4.170 4.170 4.050 0.120
RESID 150 (H): CA 62.380 62.380 61.571 0.809
RESID 150 (H): CB 30.510 30.510 29.840 0.670
RESID 150 (H): H 8.430 8.430 8.464 -0.034
RESID 151 (D): N 118.170 118.170 119.655 -1.485
RESID 151 (D): HA 4.420 4.420 4.399 0.021
RESID 151 (D): CA 57.810 57.810 57.913 -0.103
RESID 151 (D): CB 40.030 40.030 40.642 -0.612
RESID 151 (D): H 7.820 7.820 8.216 -0.396
RESID 152 (W): N 122.780 122.780 121.808 0.972
RESID 152 (W): HA 4.110 4.110 4.349 -0.239
RESID 152 (W): CA 62.610 62.610 61.412 1.198
RESID 152 (W): CB 29.790 29.790 30.186 -0.397
RESID 152 (W): H 7.900 7.900 7.754 0.146
RESID 153 (V): N 119.460 119.460 116.772 2.688
RESID 153 (V): HA 3.350 3.350 3.821 -0.471
RESID 153 (V): CA 66.980 66.980 66.359 0.621
RESID 153 (V): CB 31.900 31.900 31.566 0.334
RESID 153 (V): H 8.560 8.560 8.493 0.067
RESID 154 (D): N 120.500 120.500 121.256 -0.756
RESID 154 (D): HA 4.200 4.200 4.323 -0.123
RESID 154 (D): CA 57.570 57.570 58.303 -0.733
RESID 154 (D): CB 39.860 39.860 40.829 -0.969
RESID 154 (D): H 8.530 8.530 8.793 -0.263
RESID 155 (E): N 120.090 120.090 119.828 0.262
RESID 155 (E): HA 3.930 3.930 3.936 -0.006
RESID 155 (E): CA 59.160 59.160 59.266 -0.106
RESID 155 (E): CB 29.290 29.290 29.335 -0.045
RESID 155 (E): H 7.870 7.870 8.366 -0.496
RESID 156 (R): N 119.230 119.230 119.184 0.046
RESID 156 (R): HA 3.810 3.810 3.981 -0.171
RESID 156 (R): CA 56.990 56.990 57.406 -0.416
RESID 156 (R): CB 29.110 29.110 29.327 -0.217
RESID 156 (R): H 7.660 7.660 8.033 -0.373
RESID 157 (L): N 118.790 118.790 116.544 2.246
RESID 157 (L): HA 4.100 4.100 4.211 -0.111
RESID 157 (L): CA 56.680 56.680 57.523 -0.843
RESID 157 (L): CB 41.690 41.690 40.967 0.723
RESID 157 (L): H 8.470 8.470 8.231 0.239
RESID 158 (A): N 120.760 120.760 121.242 -0.482
RESID 158 (A): HA 4.190 4.190 4.148 0.042
RESID 158 (A): CA 53.280 53.280 54.589 -1.309
RESID 158 (A): CB 18.390 18.390 19.041 -0.651
RESID 158 (A): H 7.490 7.490 7.592 -0.102
RESID 159 (R): N 117.810 117.810 116.032 1.778
RESID 159 (R): HA 4.210 4.210 4.133 0.077
RESID 159 (R): CA 56.780 56.780 57.368 -0.588
RESID 159 (R): CB 30.530 30.530 30.112 0.418
RESID 159 (R): H 7.650 7.650 8.059 -0.409
RESID 160 (N): N 118.560 118.560 119.724 -1.164
RESID 160 (N): HA 4.740 4.740 4.737 0.003
RESID 160 (N): CA 53.250 53.250 52.029 1.220
RESID 160 (N): CB 39.170 39.170 38.021 1.149
RESID 160 (N): H 8.100 8.100 8.225 -0.125
RESID 161 (G): N 108.900 108.900 108.878 0.022
RESID 161 (G): CA 44.730 44.730 43.532 1.198
RESID 161 (G): H 7.980 7.980 7.507 0.473
RESID 162 (P): HA 4.460 4.460 4.640 -0.180
RESID 162 (P): CA 63.450 63.450 63.303 0.147
RESID 162 (P): CB 32.200 32.200 31.685 0.515
N HA C CA CB H
RESID 2 (S): 2.258 -0.329 ----- 0.230 -1.520 0.650
RESID 3 (D): 4.066 -0.023 ----- -0.013 -0.069 0.023
RESID 4 (P): ----- -0.107 ----- 0.199 -0.791 -----
RESID 5 (L): 2.798 -0.003 ----- 0.052 0.660 -0.319
RESID 6 (H): 9.171 0.984 ----- -2.225 0.657 1.450
RESID 7 (V): 1.155 -0.554 ----- 0.484 2.563 -0.244
RESID 8 (T): -1.729 0.551 ----- -0.907 1.036 -0.973
RESID 9 (F): -3.240 0.139 ----- 0.333 3.495 -0.004
RESID 10 (V): -2.371 0.080 ----- -0.687 2.215 -0.528
RESID 11 (C): -2.998 -1.188 ----- 2.047 -0.737 -0.971
RESID 12 (T): ----- 0.886 ----- 1.482 1.344 -----
RESID 13 (G): ----- ----- ----- -0.103 ----- -----
RESID 14 (N): 3.101 -0.457 ----- 0.810 2.547 0.556
RESID 15 (I): -7.595 -0.105 ----- 1.379 3.406 -0.807
RESID 16 (C): -4.755 0.277 ----- 0.700 -0.210 -0.293
RESID 18 (S): 5.764 -0.439 ----- -0.362 3.842 2.907
RESID 19 (P): ----- -0.030 ----- 0.013 -2.197 -----
RESID 20 (M): -5.430 -0.151 ----- 0.434 0.914 -1.160
RESID 21 (A): -1.955 -0.364 ----- 0.629 -1.144 -0.853
RESID 22 (E): -3.102 -0.329 ----- -0.049 0.052 0.165
RESID 23 (K): -2.416 -0.082 ----- -0.315 -1.519 0.411
RESID 24 (M): -3.740 0.508 ----- -0.885 3.321 0.040
RESID 25 (F): 3.030 -0.170 ----- -0.044 2.081 0.825
RESID 26 (A): -4.885 0.205 ----- 0.938 0.551 1.646
RESID 27 (Q): -0.714 0.080 ----- 0.700 0.402 -0.091
RESID 28 (Q): -2.296 0.107 ----- 0.353 -0.807 0.667
RESID 29 (L): 0.029 -0.110 ----- 0.154 0.398 0.213
RESID 30 (R): 3.015 -0.114 ----- 0.754 0.082 0.210
RESID 31 (H): 1.440 0.122 ----- -0.316 0.476 -0.148
RESID 32 (R): -1.850 0.081 ----- -0.177 -0.642 -0.341
RESID 33 (G): -2.439 ----- ----- 1.043 ----- -0.553
RESID 34 (L): 2.802 -0.176 ----- 0.231 0.394 -0.539
RESID 35 (G): 0.006 ----- ----- -0.634 ----- 1.066
RESID 36 (D): -4.982 0.205 ----- -2.171 0.524 0.069
RESID 37 (A): 0.769 -0.127 ----- -0.245 0.897 -0.265
RESID 38 (V): -1.348 0.301 ----- -0.488 -0.134 -0.472
RESID 39 (R): 1.503 -0.067 ----- 1.481 1.041 1.361
RESID 40 (V): 2.036 0.863 ----- -0.642 0.380 0.018
RESID 41 (T): -0.037 0.049 ----- 0.663 2.867 -0.094
RESID 42 (S): -3.492 0.822 ----- 0.100 -0.659 -0.544
RESID 43 (A): -0.343 -1.096 ----- -0.471 -1.143 -0.329
RESID 44 (G): -2.125 ----- ----- -1.643 ----- 0.357
RESID 45 (T): -3.023 -0.041 ----- 0.154 -0.831 0.726
RESID 46 (G): 2.396 ----- ----- -0.017 ----- 0.575
RESID 47 (N): -3.868 0.147 ----- -2.518 2.136 -0.017
RESID 48 (W): -4.057 -0.505 ----- 0.358 -0.475 -1.658
RESID 49 (H): -3.353 0.056 ----- -1.485 1.310 0.157
RESID 50 (V): -1.015 -0.368 ----- 1.236 -0.262 -0.481
RESID 51 (G): -1.067 ----- ----- -0.702 ----- 0.155
RESID 52 (S): 0.791 -0.117 ----- 1.484 -0.416 0.477
RESID 53 (C): 0.824 -0.335 ----- 1.665 -3.125 -0.236
RESID 54 (A): -5.719 -0.030 ----- -0.410 -2.552 -0.203
RESID 55 (D): -2.433 -0.092 ----- 0.383 3.099 0.050
RESID 56 (E): 1.218 0.171 ----- 0.447 0.213 0.383
RESID 57 (R): 2.700 0.013 ----- -0.264 -1.425 0.589
RESID 58 (A): -0.668 0.046 ----- 0.432 0.269 -0.858
RESID 59 (A): -2.555 -0.097 ----- -0.146 -0.313 0.021
RESID 60 (G): -2.707 ----- ----- 0.134 ----- -0.016
RESID 61 (V): 3.846 0.132 ----- 0.735 0.013 -0.124
RESID 62 (L): -1.215 -0.341 ----- 0.223 0.114 -0.269
RESID 63 (R): -0.244 -0.141 ----- 0.478 0.791 0.180
RESID 64 (A): 1.134 -0.084 ----- 0.554 -0.264 0.199
RESID 65 (H): -2.589 -0.022 ----- -0.597 0.499 -0.414
RESID 66 (G): 1.141 ----- ----- 1.143 ----- 0.342
RESID 67 (Y): -1.558 -0.039 ----- 1.024 0.913 0.100
RESID 68 (P): ----- 0.071 ----- -0.337 0.355 -----
RESID 69 (T): -6.396 -0.085 ----- -0.364 0.703 -0.167
RESID 70 (D): 1.368 -0.489 ----- 1.918 -1.367 0.189
RESID 71 (H): 0.887 -0.069 ----- 1.448 3.209 -0.072
RESID 72 (R): 3.267 -0.628 ----- 0.212 0.427 -0.968
RESID 73 (A): -1.203 0.037 ----- -0.070 -1.102 0.735
RESID 74 (A): 0.899 0.009 ----- 0.498 1.457 -0.225
RESID 75 (Q): 2.226 0.343 ----- -0.416 -0.701 0.323
RESID 76 (V): 1.774 -0.105 ----- 0.183 2.602 0.613
RESID 77 (G): 5.294 ----- ----- -0.514 ----- 2.586
RESID 78 (T): -0.433 -0.291 ----- -1.119 -0.102 0.115
RESID 79 (E): 0.442 -0.073 ----- 0.163 0.171 0.180
RESID 80 (H): 1.048 -0.341 ----- 1.269 0.650 -0.481
RESID 81 (L): -5.275 -0.208 ----- 0.062 -0.717 -0.391
RESID 82 (A): 0.821 0.133 ----- -0.247 0.317 -0.385
RESID 83 (A): 0.392 -0.459 ----- 1.292 -1.829 0.026
RESID 84 (D): -1.876 -0.259 ----- 1.356 0.826 0.047
RESID 85 (L): -3.112 -0.652 ----- 1.273 0.481 -0.957
RESID 86 (L): 0.456 -0.190 ----- 1.657 -0.351 -0.279
RESID 87 (V): -4.486 -0.258 ----- -1.539 0.023 0.034
RESID 88 (A): -1.752 -0.291 ----- -0.746 -0.273 -0.564
RESID 89 (L): 9.244 -0.304 ----- 0.198 -3.875 -0.049
RESID 90 (D): 10.212 0.002 ----- -0.563 -0.819 3.877
RESID 91 (R): -3.623 0.079 ----- -0.779 0.460 0.488
RESID 92 (N): 2.216 -0.108 ----- 0.158 0.319 0.432
RESID 93 (H): 1.582 -0.112 ----- 0.550 1.944 -0.179
RESID 94 (A): -3.169 -0.222 ----- 0.095 -0.403 -1.139
RESID 95 (R): -2.031 -0.119 ----- 0.177 0.254 -0.149
RESID 96 (L): 1.291 0.096 ----- 0.248 -0.304 0.176
RESID 97 (L): -0.199 0.050 ----- 0.007 0.670 0.219
RESID 98 (R): -0.813 0.416 ----- -0.652 -0.814 -0.016
RESID 99 (Q): 3.171 -0.096 ----- 0.520 -0.085 -0.091
RESID 100 (L): 1.424 0.028 ----- 0.204 -0.043 -0.133
RESID 101 (G): 1.612 ----- ----- 0.555 ----- 0.071
RESID 102 (V): 0.653 -0.490 ----- 1.538 -2.182 -0.349
RESID 103 (E): 14.582 -0.277 ----- 2.007 -3.669 1.185
RESID 104 (A): 1.858 -0.444 ----- 0.601 -0.532 -0.183
RESID 105 (A): -4.860 -0.076 ----- -0.819 0.425 -0.136
RESID 106 (R): 0.243 -0.445 ----- -0.185 0.462 -0.136
RESID 107 (V): -4.067 0.942 ----- -1.816 1.627 -0.985
RESID 108 (R): -4.284 0.014 ----- -1.218 0.644 -0.750
RESID 109 (M): -2.207 0.085 ----- -0.448 -1.674 0.258
RESID 110 (L): 2.155 -0.359 ----- 0.482 -0.590 0.108
RESID 111 (R): -4.495 -0.130 ----- 1.217 -1.079 0.297
RESID 112 (S): -0.238 -0.013 ----- 1.114 0.782 0.059
RESID 113 (F): 0.617 -0.152 ----- 0.888 -0.006 -0.018
RESID 114 (D): -0.008 -0.015 ----- -0.539 0.313 -0.075
RESID 115 (P): ----- 0.030 ----- 0.286 0.017 -----
RESID 116 (R): 0.768 -0.186 ----- 0.803 0.179 0.292
RESID 117 (S): 1.651 -0.320 ----- -1.143 -0.361 0.313
RESID 118 (G): 3.405 ----- ----- 0.058 ----- 0.259
RESID 119 (T): ----- -0.477 ----- 0.745 -0.416 -----
RESID 120 (H): ----- -0.187 ----- 0.837 -0.351 -----
RESID 121 (A): 0.982 -0.185 ----- 0.106 -1.906 -0.402
RESID 122 (L): -1.851 -0.104 ----- 0.267 2.544 -0.571
RESID 123 (D): 4.912 -0.016 ----- 2.075 -0.372 0.832
RESID 124 (V): 1.417 -0.039 ----- 1.417 -3.279 -0.068
RESID 125 (E): 5.113 -0.130 ----- 1.255 -0.697 0.747
RESID 126 (D): 3.824 -0.757 ----- 0.212 0.001 0.425
RESID 127 (P): ----- 0.305 ----- -1.129 -1.205 -----
RESID 128 (Y): -0.924 -0.444 ----- 3.044 -0.337 -0.919
RESID 129 (Y): 1.950 -0.228 ----- 0.672 -2.576 0.552
RESID 130 (G): 0.256 ----- ----- -0.756 ----- -0.401
RESID 131 (D): 2.464 0.410 ----- 0.770 0.574 1.411
RESID 132 (H): ----- 0.033 ----- 1.828 0.265 -----
RESID 133 (S): -0.007 0.227 ----- -0.356 -0.452 0.522
RESID 134 (D): 1.819 0.174 ----- 0.317 0.939 -0.376
RESID 135 (F): 0.728 -0.498 ----- 3.768 1.361 0.677
RESID 136 (E): 3.117 0.052 ----- 0.409 0.034 0.280
RESID 137 (E): 0.059 0.248 ----- -0.084 -0.150 -0.458
RESID 138 (V): 0.268 -0.230 ----- 0.759 0.321 0.133
RESID 139 (F): -1.997 -0.376 ----- 0.606 0.453 -0.167
RESID 140 (A): -1.504 -0.427 ----- 0.385 -0.057 -0.335
RESID 141 (V): -0.555 0.136 ----- -0.241 -0.180 0.009
RESID 142 (I): 1.708 -0.102 ----- 0.666 -0.546 0.059
RESID 143 (E): -0.588 -0.264 ----- 0.449 0.820 0.416
RESID 144 (S): -3.332 -0.024 ----- -0.595 0.149 -0.324
RESID 145 (A): -1.384 -0.233 ----- -0.648 2.589 -0.214
RESID 146 (L): -5.429 0.059 ----- -0.429 0.084 -0.801
RESID 147 (P): ----- 0.122 ----- 3.136 0.220 -----
RESID 148 (G): -3.787 ----- ----- 1.658 ----- 0.038
RESID 149 (L): 4.653 0.437 ----- 0.239 -0.079 -0.745
RESID 150 (H): 2.295 0.120 ----- 0.809 0.670 -0.034
RESID 151 (D): -1.485 0.021 ----- -0.103 -0.612 -0.396
RESID 152 (W): 0.972 -0.239 ----- 1.198 -0.397 0.146
RESID 153 (V): 2.688 -0.471 ----- 0.621 0.334 0.067
RESID 154 (D): -0.756 -0.123 ----- -0.733 -0.969 -0.263
RESID 155 (E): 0.262 -0.006 ----- -0.106 -0.045 -0.496
RESID 156 (R): 0.046 -0.171 ----- -0.416 -0.217 -0.373
RESID 157 (L): 2.246 -0.111 ----- -0.843 0.723 0.239
RESID 158 (A): -0.482 0.042 ----- -1.309 -0.651 -0.102
RESID 159 (R): 1.778 0.077 ----- -0.588 0.418 -0.409
RESID 160 (N): -1.164 0.003 ----- 1.220 1.149 -0.125
RESID 161 (G): 0.022 ----- ----- 1.198 ----- 0.473
RESID 162 (P): ----- -0.180 ----- 0.147 0.515 -----
DATA CS_STAT_INFO N RMS: 3.203 ppm Count: 149 Average Difference: 0.029 +/- 3.214 ppm
DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 175 Average Difference: 0.052 +/- 0.366 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 161 Average Difference: -0.242 +/- 0.964 ppm
DATA CS_STAT_INFO CB RMS: 1.349 ppm Count: 147 Average Difference: -0.145 +/- 1.346 ppm
DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 149 Average Difference: -0.038 +/- 0.693 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 121.490 -1.640
RESID 1 (M): HA 4.500 4.500 4.690 -0.190
RESID 1 (M): CA 55.450 55.450 55.342 0.108
RESID 1 (M): CB 33.170 33.170 35.662 -2.492
RESID 1 (M): H 8.140 8.140 8.135 0.005
RESID 2 (S): N 117.000 117.000 119.201 -2.201
RESID 2 (S): HA 4.430 4.430 4.568 -0.138
RESID 2 (S): CA 58.320 58.320 57.814 0.506
RESID 2 (S): CB 63.990 63.990 63.603 0.387
RESID 2 (S): H 8.340 8.340 8.442 -0.102
RESID 3 (D): N 123.200 123.200 126.311 -3.111
RESID 3 (D): HA 4.860 4.860 4.714 0.146
RESID 3 (D): CA 52.880 52.880 52.573 0.307
RESID 3 (D): CB 40.800 40.800 40.245 0.555
RESID 3 (D): H 8.260 8.260 8.447 -0.187
RESID 4 (P): HA 4.400 4.400 4.360 0.040
RESID 4 (P): CA 62.820 62.820 62.640 0.180
RESID 4 (P): CB 31.910 31.910 32.570 -0.660
RESID 5 (L): N 123.160 123.160 119.896 3.264
RESID 5 (L): HA 4.390 4.390 4.309 0.081
RESID 5 (L): CA 55.280 55.280 55.078 0.202
RESID 5 (L): CB 44.350 44.350 42.782 1.567
RESID 5 (L): H 7.670 7.670 8.130 -0.460
RESID 6 (H): N 127.160 127.160 118.140 9.020
RESID 6 (H): HA 6.030 6.030 5.141 0.889
RESID 6 (H): CA 52.900 52.900 55.259 -2.359
RESID 6 (H): CB 32.130 32.130 31.841 0.289
RESID 6 (H): H 10.080 10.080 8.652 1.428
RESID 7 (V): N 128.620 128.620 127.047 1.573
RESID 7 (V): HA 4.500 4.500 5.013 -0.513
RESID 7 (V): CA 60.800 60.800 60.401 0.399
RESID 7 (V): CB 34.800 34.800 31.981 2.819
RESID 7 (V): H 8.930 8.930 9.197 -0.267
RESID 8 (T): N 121.530 121.530 123.411 -1.881
RESID 8 (T): HA 5.270 5.270 4.758 0.512
RESID 8 (T): CA 58.520 58.520 59.481 -0.961
RESID 8 (T): CB 70.750 70.750 70.022 0.728
RESID 8 (T): H 7.970 7.970 8.971 -1.001
RESID 9 (F): N 125.360 125.360 127.868 -2.508
RESID 9 (F): HA 5.210 5.210 5.069 0.141
RESID 9 (F): CA 56.310 56.310 55.929 0.381
RESID 9 (F): CB 42.830 42.830 39.713 3.117
RESID 9 (F): H 8.180 8.180 8.130 0.050
RESID 10 (V): N 121.120 121.120 122.337 -1.217
RESID 10 (V): HA 5.360 5.360 5.343 0.017
RESID 10 (V): CA 60.420 60.420 60.874 -0.454
RESID 10 (V): CB 35.550 35.550 33.791 1.759
RESID 10 (V): H 8.710 8.710 9.228 -0.518
RESID 11 (C): N 123.270 123.270 126.138 -2.868
RESID 11 (C): HA 3.260 3.260 4.332 -1.072
RESID 11 (C): CA 57.630 57.630 56.396 1.234
RESID 11 (C): CB 30.350 30.350 31.799 -1.449
RESID 11 (C): H 7.940 7.940 8.833 -0.893
RESID 12 (T): HA 5.010 5.010 3.944 1.066
RESID 12 (T): CA 64.870 64.870 63.225 1.645
RESID 12 (T): CB 69.180 69.180 67.942 1.238
RESID 13 (G): CA 44.960 44.960 45.267 -0.307
RESID 14 (N): N 119.960 119.960 117.323 2.637
RESID 14 (N): HA 3.930 3.930 4.391 -0.461
RESID 14 (N): CA 54.870 54.870 54.054 0.816
RESID 14 (N): CB 40.670 40.670 37.071 3.599
RESID 14 (N): H 9.280 9.280 8.542 0.738
RESID 15 (I): N 101.060 101.060 109.441 -8.381
RESID 15 (I): HA 4.680 4.680 4.622 0.058
RESID 15 (I): CA 62.790 62.790 61.393 1.397
RESID 15 (I): CB 42.140 42.140 40.129 2.011
RESID 15 (I): H 7.100 7.100 8.177 -1.077
RESID 16 (C): N 116.020 116.020 120.399 -4.379
RESID 16 (C): HA 4.940 4.940 4.471 0.469
RESID 16 (C): CA 60.060 60.060 60.331 -0.271
RESID 16 (C): CB 28.950 28.950 29.642 -0.692
RESID 16 (C): H 7.700 7.700 8.047 -0.347
RESID 18 (S): N 122.340 122.340 116.740 5.600
RESID 18 (S): HA 3.810 3.810 4.196 -0.386
RESID 18 (S): CA 62.710 62.710 63.105 -0.395
RESID 18 (S): CB 64.860 64.860 61.090 3.770
RESID 18 (S): H 11.420 11.420 8.567 2.853
RESID 19 (P): HA 3.970 3.970 4.262 -0.292
RESID 19 (P): CA 65.030 65.030 64.965 0.065
RESID 19 (P): CB 28.690 28.690 30.856 -2.166
RESID 20 (M): N 112.430 112.430 118.218 -5.788
RESID 20 (M): HA 3.730 3.730 3.892 -0.162
RESID 20 (M): CA 60.160 60.160 59.711 0.449
RESID 20 (M): CB 33.040 33.040 32.156 0.885
RESID 20 (M): H 6.310 6.310 7.483 -1.173
RESID 21 (A): N 117.800 117.800 119.754 -1.954
RESID 21 (A): HA 3.400 3.400 3.853 -0.453
RESID 21 (A): CA 54.990 54.990 54.363 0.627
RESID 21 (A): CB 16.490 16.490 17.523 -1.033
RESID 21 (A): H 6.550 6.550 7.436 -0.886
RESID 22 (E): N 115.520 115.520 118.622 -3.102
RESID 22 (E): HA 3.680 3.680 4.040 -0.360
RESID 22 (E): CA 59.550 59.550 59.643 -0.093
RESID 22 (E): CB 29.790 29.790 29.753 0.037
RESID 22 (E): H 7.800 7.800 7.580 0.220
RESID 23 (K): N 114.220 114.220 116.098 -1.878
RESID 23 (K): HA 4.000 4.000 4.171 -0.171
RESID 23 (K): CA 57.760 57.760 57.902 -0.142
RESID 23 (K): CB 30.800 30.800 32.483 -1.683
RESID 23 (K): H 8.040 8.040 7.492 0.548
RESID 24 (M): N 115.250 115.250 119.985 -4.735
RESID 24 (M): HA 3.950 3.950 3.492 0.458
RESID 24 (M): CA 57.980 57.980 59.016 -1.036
RESID 24 (M): CB 35.500 35.500 32.542 2.958
RESID 24 (M): H 7.610 7.610 7.685 -0.075
RESID 25 (F): N 119.090 119.090 116.546 2.544
RESID 25 (F): HA 4.340 4.340 4.572 -0.232
RESID 25 (F): CA 60.030 60.030 59.935 0.095
RESID 25 (F): CB 39.460 39.460 37.525 1.935
RESID 25 (F): H 8.560 8.560 7.706 0.854
RESID 26 (A): N 117.830 117.830 122.366 -4.536
RESID 26 (A): HA 3.930 3.930 3.775 0.155
RESID 26 (A): CA 56.060 56.060 55.111 0.949
RESID 26 (A): CB 18.410 18.410 17.887 0.523
RESID 26 (A): H 8.800 8.800 7.201 1.599
RESID 27 (Q): N 117.550 117.550 118.378 -0.828
RESID 27 (Q): HA 4.050 4.050 4.008 0.042
RESID 27 (Q): CA 59.610 59.610 58.917 0.693
RESID 27 (Q): CB 28.450 28.450 27.908 0.542
RESID 27 (Q): H 7.690 7.690 7.771 -0.081
RESID 28 (Q): N 117.530 117.530 119.828 -2.298
RESID 28 (Q): HA 4.140 4.140 4.110 0.030
RESID 28 (Q): CA 59.180 59.180 58.824 0.356
RESID 28 (Q): CB 28.110 28.110 28.946 -0.836
RESID 28 (Q): H 8.210 8.210 7.571 0.639
RESID 29 (L): N 119.330 119.330 120.488 -1.158
RESID 29 (L): HA 3.930 3.930 4.024 -0.094
RESID 29 (L): CA 58.080 58.080 58.244 -0.164
RESID 29 (L): CB 41.900 41.900 41.433 0.467
RESID 29 (L): H 8.540 8.540 8.348 0.192
RESID 30 (R): N 120.880 120.880 117.376 3.504
RESID 30 (R): HA 3.970 3.970 4.055 -0.085
RESID 30 (R): CA 59.790 59.790 59.168 0.622
RESID 30 (R): CB 29.520 29.520 29.463 0.057
RESID 30 (R): H 8.050 8.050 7.850 0.200
RESID 31 (H): N 119.770 119.770 118.518 1.252
RESID 31 (H): HA 4.550 4.550 4.440 0.110
RESID 31 (H): CA 58.080 58.080 58.633 -0.553
RESID 31 (H): CB 30.710 30.710 30.264 0.446
RESID 31 (H): H 8.440 8.440 8.260 0.180
RESID 32 (R): N 115.430 115.430 116.980 -1.550
RESID 32 (R): HA 4.590 4.590 4.481 0.109
RESID 32 (R): CA 55.970 55.970 56.138 -0.168
RESID 32 (R): CB 31.220 31.220 31.686 -0.466
RESID 32 (R): H 7.500 7.500 7.814 -0.314
RESID 33 (G): N 106.730 106.730 108.603 -1.873
RESID 33 (G): CA 46.200 46.200 45.083 1.117
RESID 33 (G): H 7.750 7.750 8.267 -0.517
RESID 34 (L): N 119.980 119.980 117.416 2.564
RESID 34 (L): HA 4.680 4.680 4.862 -0.182
RESID 34 (L): CA 54.150 54.150 53.709 0.441
RESID 34 (L): CB 43.190 43.190 42.433 0.757
RESID 34 (L): H 7.980 7.980 8.500 -0.520
RESID 35 (G): N 108.660 108.660 108.896 -0.236
RESID 35 (G): CA 47.100 47.100 47.527 -0.427
RESID 35 (G): H 8.830 8.830 7.907 0.923
RESID 36 (D): N 115.360 115.360 118.145 -2.785
RESID 36 (D): HA 4.770 4.770 4.629 0.141
RESID 36 (D): CA 54.390 54.390 55.400 -1.010
RESID 36 (D): CB 41.170 41.170 41.177 -0.007
RESID 36 (D): H 8.300 8.300 8.228 0.072
RESID 37 (A): N 121.460 121.460 119.918 1.542
RESID 37 (A): HA 4.310 4.310 4.298 0.012
RESID 37 (A): CA 52.950 52.950 53.070 -0.120
RESID 37 (A): CB 20.850 20.850 20.419 0.431
RESID 37 (A): H 7.380 7.380 7.676 -0.296
RESID 38 (V): N 115.660 115.660 116.387 -0.727
RESID 38 (V): HA 4.800 4.800 4.544 0.256
RESID 38 (V): CA 60.040 60.040 60.075 -0.035
RESID 38 (V): CB 35.190 35.190 34.466 0.724
RESID 38 (V): H 7.100 7.100 7.852 -0.752
RESID 39 (R): N 129.230 129.230 127.672 1.558
RESID 39 (R): HA 4.540 4.540 4.475 0.065
RESID 39 (R): CA 54.710 54.710 53.683 1.027
RESID 39 (R): CB 32.320 32.320 30.772 1.548
RESID 39 (R): H 9.730 9.730 8.594 1.136
RESID 40 (V): N 126.240 126.240 125.788 0.452
RESID 40 (V): HA 5.690 5.690 4.927 0.763
RESID 40 (V): CA 60.560 60.560 61.102 -0.542
RESID 40 (V): CB 33.940 33.940 34.711 -0.771
RESID 40 (V): H 8.610 8.610 8.442 0.168
RESID 41 (T): N 117.310 117.310 118.946 -1.636
RESID 41 (T): HA 4.890 4.890 4.919 -0.029
RESID 41 (T): CA 60.300 60.300 59.819 0.481
RESID 41 (T): CB 73.890 73.890 71.873 2.018
RESID 41 (T): H 8.870 8.870 9.183 -0.313
RESID 42 (S): N 109.960 109.960 113.289 -3.329
RESID 42 (S): HA 5.720 5.720 5.088 0.632
RESID 42 (S): CA 58.090 58.090 57.993 0.097
RESID 42 (S): CB 65.870 65.870 66.586 -0.716
RESID 42 (S): H 8.060 8.060 8.681 -0.621
RESID 43 (A): N 119.200 119.200 119.983 -0.783
RESID 43 (A): HA 4.260 4.260 5.320 -1.060
RESID 43 (A): CA 51.180 51.180 51.658 -0.478
RESID 43 (A): CB 20.830 20.830 22.191 -1.361
RESID 43 (A): H 8.710 8.710 9.113 -0.403
RESID 44 (G): N 104.090 104.090 106.824 -2.734
RESID 44 (G): CA 42.540 42.540 44.020 -1.480
RESID 44 (G): H 8.670 8.670 8.223 0.447
RESID 45 (T): N 114.060 114.060 117.257 -3.197
RESID 45 (T): HA 4.080 4.080 4.128 -0.048
RESID 45 (T): CA 64.680 64.680 64.814 -0.134
RESID 45 (T): CB 67.880 67.880 68.598 -0.718
RESID 45 (T): H 9.120 9.120 8.468 0.652
RESID 46 (G): N 110.380 110.380 108.433 1.947
RESID 46 (G): CA 43.830 43.830 44.023 -0.193
RESID 46 (G): H 8.930 8.930 8.263 0.667
RESID 47 (N): N 113.440 113.440 117.841 -4.401
RESID 47 (N): HA 4.490 4.490 4.396 0.094
RESID 47 (N): CA 51.760 51.760 54.263 -2.503
RESID 47 (N): CB 38.850 38.850 36.872 1.978
RESID 47 (N): H 7.600 7.600 7.644 -0.044
RESID 48 (W): N 117.300 117.300 121.189 -3.889
RESID 48 (W): HA 3.900 3.900 4.458 -0.558
RESID 48 (W): CA 60.860 60.860 60.259 0.601
RESID 48 (W): CB 28.520 28.520 28.986 -0.466
RESID 48 (W): H 6.920 6.920 8.649 -1.729
RESID 49 (H): N 111.590 111.590 115.162 -3.572
RESID 49 (H): HA 4.880 4.880 4.763 0.117
RESID 49 (H): CA 53.860 53.860 54.916 -1.056
RESID 49 (H): CB 31.040 31.040 29.824 1.216
RESID 49 (H): H 8.620 8.620 8.494 0.126
RESID 50 (V): N 119.010 119.010 120.931 -1.921
RESID 50 (V): HA 3.200 3.200 3.753 -0.553
RESID 50 (V): CA 65.680 65.680 64.923 0.757
RESID 50 (V): CB 31.390 31.390 31.052 0.338
RESID 50 (V): H 6.880 6.880 7.358 -0.478
RESID 51 (G): N 115.450 115.450 116.695 -1.245
RESID 51 (G): CA 44.940 44.940 45.215 -0.275
RESID 51 (G): H 9.120 9.120 8.865 0.255
RESID 52 (S): N 116.620 116.620 115.651 0.969
RESID 52 (S): HA 4.610 4.610 4.586 0.024
RESID 52 (S): CA 59.310 59.310 57.932 1.378
RESID 52 (S): CB 64.630 64.630 65.087 -0.457
RESID 52 (S): H 8.430 8.430 7.962 0.468
RESID 53 (C): N 118.690 118.690 118.256 0.434
RESID 53 (C): HA 5.100 5.100 5.610 -0.510
RESID 53 (C): CA 57.670 57.670 56.004 1.666
RESID 53 (C): CB 28.350 28.350 31.282 -2.932
RESID 53 (C): H 8.170 8.170 8.449 -0.279
RESID 54 (A): N 118.580 118.580 123.296 -4.716
RESID 54 (A): HA 4.120 4.120 4.216 -0.096
RESID 54 (A): CA 52.640 52.640 52.639 0.001
RESID 54 (A): CB 16.630 16.630 19.283 -2.653
RESID 54 (A): H 8.420 8.420 8.521 -0.101
RESID 55 (D): N 121.500 121.500 123.076 -1.576
RESID 55 (D): HA 4.340 4.340 4.415 -0.075
RESID 55 (D): CA 55.050 55.050 54.890 0.160
RESID 55 (D): CB 46.060 46.060 42.342 3.718
RESID 55 (D): H 8.470 8.470 8.569 -0.099
RESID 56 (E): N 127.840 127.840 126.928 0.912
RESID 56 (E): HA 4.040 4.040 3.845 0.195
RESID 56 (E): CA 59.640 59.640 59.368 0.272
RESID 56 (E): CB 29.500 29.500 29.398 0.102
RESID 56 (E): H 9.230 9.230 8.896 0.334
RESID 57 (R): N 120.820 120.820 118.330 2.490
RESID 57 (R): HA 3.810 3.810 3.824 -0.014
RESID 57 (R): CA 58.150 58.150 58.025 0.125
RESID 57 (R): CB 27.270 27.270 28.415 -1.145
RESID 57 (R): H 9.220 9.220 8.102 1.118
RESID 58 (A): N 121.590 121.590 122.535 -0.945
RESID 58 (A): HA 4.160 4.160 4.139 0.021
RESID 58 (A): CA 54.780 54.780 54.515 0.265
RESID 58 (A): CB 18.490 18.490 18.137 0.353
RESID 58 (A): H 6.680 6.680 7.607 -0.927
RESID 59 (A): N 118.970 118.970 121.463 -2.493
RESID 59 (A): HA 3.860 3.860 3.960 -0.100
RESID 59 (A): CA 55.020 55.020 55.194 -0.174
RESID 59 (A): CB 18.070 18.070 18.378 -0.308
RESID 59 (A): H 8.540 8.540 8.658 -0.118
RESID 60 (G): N 104.160 104.160 106.923 -2.763
RESID 60 (G): CA 47.270 47.270 47.056 0.214
RESID 60 (G): H 8.210 8.210 7.978 0.232
RESID 61 (V): N 122.820 122.820 123.246 -0.426
RESID 61 (V): HA 3.850 3.850 3.617 0.233
RESID 61 (V): CA 66.250 66.250 66.965 -0.715
RESID 61 (V): CB 31.890 31.890 31.759 0.132
RESID 61 (V): H 7.310 7.310 7.573 -0.263
RESID 62 (L): N 120.310 120.310 118.327 1.983
RESID 62 (L): HA 3.980 3.980 4.171 -0.191
RESID 62 (L): CA 58.950 58.950 58.161 0.789
RESID 62 (L): CB 41.500 41.500 41.388 0.112
RESID 62 (L): H 8.090 8.090 8.465 -0.375
RESID 63 (R): N 119.440 119.440 119.431 0.009
RESID 63 (R): HA 4.180 4.180 4.354 -0.174
RESID 63 (R): CA 59.450 59.450 58.831 0.619
RESID 63 (R): CB 30.380 30.380 29.689 0.692
RESID 63 (R): H 8.740 8.740 8.409 0.331
RESID 64 (A): N 122.560 122.560 121.564 0.996
RESID 64 (A): HA 4.030 4.030 4.083 -0.053
RESID 64 (A): CA 54.540 54.540 54.021 0.519
RESID 64 (A): CB 18.080 18.080 18.314 -0.234
RESID 64 (A): H 7.910 7.910 7.905 0.005
RESID 65 (H): N 112.690 112.690 114.761 -2.071
RESID 65 (H): HA 4.640 4.640 4.639 0.001
RESID 65 (H): CA 55.500 55.500 55.956 -0.456
RESID 65 (H): CB 30.320 30.320 29.901 0.419
RESID 65 (H): H 7.410 7.410 7.836 -0.426
RESID 66 (G): N 107.440 107.440 106.336 1.104
RESID 66 (G): CA 46.360 46.360 45.172 1.188
RESID 66 (G): H 7.850 7.850 7.586 0.264
RESID 67 (Y): N 119.940 119.940 121.478 -1.538
RESID 67 (Y): HA 4.800 4.800 4.807 -0.007
RESID 67 (Y): CA 57.100 57.100 56.117 0.983
RESID 67 (Y): CB 39.860 39.860 38.635 1.225
RESID 67 (Y): H 8.380 8.380 8.244 0.136
RESID 68 (P): HA 4.560 4.560 4.485 0.075
RESID 68 (P): CA 62.600 62.600 62.922 -0.322
RESID 68 (P): CB 32.810 32.810 32.345 0.465
RESID 69 (T): N 100.660 100.660 107.525 -6.865
RESID 69 (T): HA 4.300 4.300 4.490 -0.190
RESID 69 (T): CA 61.250 61.250 61.047 0.203
RESID 69 (T): CB 70.740 70.740 69.501 1.239
RESID 69 (T): H 7.860 7.860 8.047 -0.187
RESID 70 (D): N 122.880 122.880 121.509 1.371
RESID 70 (D): HA 4.410 4.410 4.751 -0.341
RESID 70 (D): CA 55.870 55.870 53.936 1.934
RESID 70 (D): CB 40.970 40.970 42.436 -1.466
RESID 70 (D): H 7.940 7.940 7.895 0.045
RESID 71 (H): N 121.720 121.720 124.301 -2.581
RESID 71 (H): HA 4.700 4.700 4.761 -0.061
RESID 71 (H): CA 57.390 57.390 56.065 1.325
RESID 71 (H): CB 35.340 35.340 32.581 2.759
RESID 71 (H): H 8.000 8.000 8.174 -0.174
RESID 72 (R): N 125.760 125.760 126.793 -1.033
RESID 72 (R): HA 4.290 4.290 5.058 -0.768
RESID 72 (R): CA 54.430 54.430 53.984 0.446
RESID 72 (R): CB 32.310 32.310 32.107 0.203
RESID 72 (R): H 7.230 7.230 8.129 -0.899
RESID 73 (A): N 127.970 127.970 129.167 -1.197
RESID 73 (A): HA 4.630 4.630 4.191 0.439
RESID 73 (A): CA 52.180 52.180 52.850 -0.670
RESID 73 (A): CB 18.900 18.900 20.030 -1.130
RESID 73 (A): H 9.090 9.090 8.143 0.947
RESID 74 (A): N 126.090 126.090 125.614 0.476
RESID 74 (A): HA 4.790 4.790 4.726 0.064
RESID 74 (A): CA 50.970 50.970 50.568 0.403
RESID 74 (A): CB 23.620 23.620 21.948 1.672
RESID 74 (A): H 9.410 9.410 8.339 1.071
RESID 75 (Q): N 123.260 123.260 121.507 1.753
RESID 75 (Q): HA 4.950 4.950 4.612 0.338
RESID 75 (Q): CA 53.550 53.550 54.265 -0.715
RESID 75 (Q): CB 30.050 30.050 30.336 -0.286
RESID 75 (Q): H 8.800 8.800 8.460 0.340
RESID 76 (V): N 125.510 125.510 123.497 2.013
RESID 76 (V): HA 3.300 3.300 3.383 -0.083
RESID 76 (V): CA 63.580 63.580 63.325 0.255
RESID 76 (V): CB 32.490 32.490 29.745 2.745
RESID 76 (V): H 8.550 8.550 7.980 0.570
RESID 77 (G): N 121.850 121.850 116.784 5.066
RESID 77 (G): CA 43.840 43.840 44.090 -0.250
RESID 77 (G): H 10.930 10.930 8.357 2.573
RESID 78 (T): N 115.210 115.210 115.751 -0.541
RESID 78 (T): HA 3.700 3.700 3.895 -0.195
RESID 78 (T): CA 66.440 66.440 67.407 -0.967
RESID 78 (T): CB 68.770 68.770 68.841 -0.071
RESID 78 (T): H 8.540 8.540 8.424 0.116
RESID 79 (E): N 119.360 119.360 118.878 0.482
RESID 79 (E): HA 3.960 3.960 3.934 0.026
RESID 79 (E): CA 59.030 59.030 58.602 0.428
RESID 79 (E): CB 29.060 29.060 28.878 0.182
RESID 79 (E): H 9.110 9.110 8.814 0.296
RESID 80 (H): N 118.380 118.380 116.885 1.495
RESID 80 (H): HA 3.940 3.940 4.262 -0.322
RESID 80 (H): CA 60.420 60.420 58.940 1.480
RESID 80 (H): CB 30.930 30.930 30.325 0.605
RESID 80 (H): H 7.040 7.040 7.542 -0.502
RESID 81 (L): N 114.010 114.010 119.739 -5.729
RESID 81 (L): HA 3.900 3.900 4.084 -0.184
RESID 81 (L): CA 56.680 56.680 56.905 -0.225
RESID 81 (L): CB 40.730 40.730 41.277 -0.547
RESID 81 (L): H 7.850 7.850 8.279 -0.429
RESID 82 (A): N 119.050 119.050 118.184 0.866
RESID 82 (A): HA 4.390 4.390 4.226 0.164
RESID 82 (A): CA 51.200 51.200 51.269 -0.069
RESID 82 (A): CB 19.180 19.180 18.870 0.310
RESID 82 (A): H 6.950 6.950 7.314 -0.364
RESID 83 (A): N 122.500 122.500 122.047 0.453
RESID 83 (A): HA 3.760 3.760 4.004 -0.244
RESID 83 (A): CA 53.350 53.350 51.814 1.536
RESID 83 (A): CB 17.320 17.320 19.646 -2.326
RESID 83 (A): H 7.280 7.280 7.186 0.094
RESID 84 (D): N 118.740 118.740 120.543 -1.803
RESID 84 (D): HA 4.410 4.410 4.692 -0.282
RESID 84 (D): CA 57.640 57.640 56.367 1.273
RESID 84 (D): CB 42.900 42.900 42.011 0.889
RESID 84 (D): H 8.440 8.440 8.375 0.065
RESID 85 (L): N 115.180 115.180 118.446 -3.266
RESID 85 (L): HA 4.180 4.180 4.855 -0.675
RESID 85 (L): CA 55.040 55.040 53.880 1.160
RESID 85 (L): CB 45.170 45.170 44.812 0.358
RESID 85 (L): H 7.280 7.280 8.167 -0.887
RESID 86 (L): N 128.140 128.140 127.622 0.518
RESID 86 (L): HA 4.690 4.690 4.927 -0.237
RESID 86 (L): CA 55.380 55.380 53.291 2.088
RESID 86 (L): CB 42.170 42.170 41.929 0.241
RESID 86 (L): H 8.780 8.780 8.989 -0.209
RESID 87 (V): N 122.630 122.630 126.819 -4.189
RESID 87 (V): HA 4.630 4.630 4.549 0.081
RESID 87 (V): CA 59.910 59.910 62.604 -2.694
RESID 87 (V): CB 30.840 30.840 30.429 0.411
RESID 87 (V): H 9.010 9.010 7.968 1.042
RESID 88 (A): N 129.820 129.820 131.765 -1.945
RESID 88 (A): HA 4.520 4.520 4.861 -0.341
RESID 88 (A): CA 50.780 50.780 51.526 -0.746
RESID 88 (A): CB 20.780 20.780 21.195 -0.415
RESID 88 (A): H 8.590 8.590 9.149 -0.559
RESID 89 (L): N 129.280 129.280 119.750 9.530
RESID 89 (L): HA 4.310 4.310 4.674 -0.364
RESID 89 (L): CA 55.450 55.450 55.089 0.361
RESID 89 (L): CB 38.020 38.020 42.041 -4.021
RESID 89 (L): H 8.570 8.570 8.679 -0.109
RESID 90 (D): N 126.910 126.910 117.255 9.655
RESID 90 (D): HA 4.800 4.800 4.679 0.121
RESID 90 (D): CA 52.950 52.950 53.052 -0.102
RESID 90 (D): CB 43.810 43.810 43.053 0.757
RESID 90 (D): H 11.450 11.450 7.442 4.008
RESID 91 (R): N 116.950 116.950 120.631 -3.681
RESID 91 (R): HA 4.020 4.020 3.872 0.148
RESID 91 (R): CA 58.830 58.830 59.341 -0.511
RESID 91 (R): CB 30.280 30.280 29.704 0.576
RESID 91 (R): H 8.650 8.650 8.610 0.040
RESID 92 (N): N 120.740 120.740 118.106 2.634
RESID 92 (N): HA 4.380 4.380 4.567 -0.187
RESID 92 (N): CA 56.130 56.130 55.688 0.443
RESID 92 (N): CB 37.620 37.620 37.584 0.036
RESID 92 (N): H 8.610 8.610 8.659 -0.049
RESID 93 (H): N 121.170 121.170 120.244 0.926
RESID 93 (H): HA 4.190 4.190 4.186 0.004
RESID 93 (H): CA 59.510 59.510 59.197 0.313
RESID 93 (H): CB 31.380 31.380 29.690 1.690
RESID 93 (H): H 7.430 7.430 8.740 -1.310
RESID 94 (A): N 118.270 118.270 121.222 -2.952
RESID 94 (A): HA 3.740 3.740 3.957 -0.217
RESID 94 (A): CA 55.500 55.500 55.409 0.091
RESID 94 (A): CB 17.970 17.970 18.362 -0.392
RESID 94 (A): H 7.190 7.190 8.023 -0.833
RESID 95 (R): N 117.190 117.190 119.212 -2.022
RESID 95 (R): HA 3.910 3.910 4.037 -0.127
RESID 95 (R): CA 59.500 59.500 59.300 0.200
RESID 95 (R): CB 30.230 30.230 30.001 0.229
RESID 95 (R): H 7.600 7.600 7.630 -0.030
RESID 96 (L): N 120.700 120.700 119.713 0.987
RESID 96 (L): HA 4.080 4.080 3.969 0.111
RESID 96 (L): CA 57.900 57.900 57.732 0.168
RESID 96 (L): CB 41.340 41.340 41.669 -0.329
RESID 96 (L): H 7.990 7.990 8.064 -0.074
RESID 97 (L): N 118.390 118.390 118.404 -0.014
RESID 97 (L): HA 3.910 3.910 3.847 0.063
RESID 97 (L): CA 58.100 58.100 58.069 0.031
RESID 97 (L): CB 41.890 41.890 41.182 0.708
RESID 97 (L): H 8.210 8.210 8.236 -0.026
RESID 98 (R): N 117.470 117.470 118.414 -0.944
RESID 98 (R): HA 4.480 4.480 4.050 0.430
RESID 98 (R): CA 58.360 58.360 59.064 -0.704
RESID 98 (R): CB 28.740 28.740 29.625 -0.885
RESID 98 (R): H 7.740 7.740 7.845 -0.105
RESID 99 (Q): N 121.400 121.400 118.382 3.018
RESID 99 (Q): HA 4.070 4.070 4.172 -0.102
RESID 99 (Q): CA 58.680 58.680 58.207 0.473
RESID 99 (Q): CB 28.320 28.320 28.388 -0.068
RESID 99 (Q): H 8.030 8.030 8.146 -0.116
RESID 100 (L): N 118.940 118.940 117.182 1.758
RESID 100 (L): HA 4.260 4.260 4.225 0.035
RESID 100 (L): CA 55.460 55.460 55.279 0.181
RESID 100 (L): CB 42.240 42.240 42.331 -0.091
RESID 100 (L): H 7.780 7.780 7.950 -0.170
RESID 101 (G): N 105.740 105.740 104.632 1.108
RESID 101 (G): CA 45.030 45.030 44.335 0.695
RESID 101 (G): H 7.700 7.700 7.547 0.153
RESID 102 (V): N 122.330 122.330 121.686 0.644
RESID 102 (V): HA 3.630 3.630 4.095 -0.465
RESID 102 (V): CA 63.600 63.600 62.008 1.592
RESID 102 (V): CB 31.490 31.490 33.741 -2.251
RESID 102 (V): H 7.520 7.520 7.978 -0.458
RESID 103 (E): N 128.990 128.990 114.516 14.474
RESID 103 (E): HA 4.170 4.170 4.437 -0.267
RESID 103 (E): CA 56.920 56.920 54.826 2.094
RESID 103 (E): CB 28.950 28.950 32.702 -3.752
RESID 103 (E): H 9.210 9.210 8.017 1.193
RESID 104 (A): N 124.410 124.410 122.924 1.486
RESID 104 (A): HA 3.760 3.760 4.157 -0.397
RESID 104 (A): CA 55.640 55.640 55.062 0.578
RESID 104 (A): CB 18.140 18.140 18.676 -0.536
RESID 104 (A): H 8.500 8.500 8.700 -0.200
RESID 105 (A): N 115.110 115.110 120.485 -5.375
RESID 105 (A): HA 4.130 4.130 4.161 -0.031
RESID 105 (A): CA 54.040 54.040 54.771 -0.731
RESID 105 (A): CB 19.060 19.060 18.524 0.536
RESID 105 (A): H 8.270 8.270 8.383 -0.113
RESID 106 (R): N 115.080 115.080 114.770 0.310
RESID 106 (R): HA 4.460 4.460 4.790 -0.330
RESID 106 (R): CA 56.510 56.510 56.801 -0.291
RESID 106 (R): CB 32.370 32.370 31.775 0.595
RESID 106 (R): H 7.740 7.740 7.701 0.039
RESID 107 (V): N 118.170 118.170 121.223 -3.053
RESID 107 (V): HA 5.070 5.070 4.047 1.023
RESID 107 (V): CA 60.640 60.640 62.144 -1.504
RESID 107 (V): CB 33.600 33.600 32.405 1.195
RESID 107 (V): H 7.290 7.290 8.294 -1.004
RESID 108 (R): N 124.250 124.250 127.501 -3.251
RESID 108 (R): HA 4.620 4.620 4.598 0.022
RESID 108 (R): CA 51.890 51.890 53.191 -1.301
RESID 108 (R): CB 34.980 34.980 34.240 0.740
RESID 108 (R): H 8.420 8.420 8.814 -0.394
RESID 109 (M): N 119.570 119.570 121.450 -1.880
RESID 109 (M): HA 4.960 4.960 5.020 -0.060
RESID 109 (M): CA 53.820 53.820 54.322 -0.502
RESID 109 (M): CB 30.680 30.680 32.433 -1.753
RESID 109 (M): H 8.890 8.890 8.525 0.365
RESID 110 (L): N 128.660 128.660 126.765 1.895
RESID 110 (L): HA 3.960 3.960 4.338 -0.378
RESID 110 (L): CA 59.600 59.600 58.836 0.764
RESID 110 (L): CB 41.080 41.080 41.978 -0.898
RESID 110 (L): H 9.200 9.200 9.014 0.186
RESID 111 (R): N 111.910 111.910 116.556 -4.646
RESID 111 (R): HA 3.950 3.950 4.066 -0.116
RESID 111 (R): CA 59.920 59.920 58.852 1.068
RESID 111 (R): CB 28.500 28.500 29.605 -1.105
RESID 111 (R): H 8.930 8.930 8.668 0.262
RESID 112 (S): N 114.800 114.800 114.910 -0.110
RESID 112 (S): HA 4.290 4.290 4.284 0.006
RESID 112 (S): CA 60.880 60.880 59.834 1.046
RESID 112 (S): CB 63.190 63.190 62.490 0.700
RESID 112 (S): H 7.680 7.680 7.656 0.024
RESID 113 (F): N 119.260 119.260 118.498 0.762
RESID 113 (F): HA 4.350 4.350 4.512 -0.162
RESID 113 (F): CA 59.930 59.930 59.103 0.827
RESID 113 (F): CB 39.720 39.720 39.948 -0.228
RESID 113 (F): H 7.600 7.600 7.588 0.012
RESID 114 (D): N 121.170 121.170 121.695 -0.525
RESID 114 (D): HA 5.020 5.020 4.950 0.070
RESID 114 (D): CA 51.100 51.100 52.496 -1.396
RESID 114 (D): CB 42.510 42.510 41.734 0.776
RESID 114 (D): H 7.430 7.430 7.564 -0.134
RESID 115 (P): HA 4.490 4.490 4.360 0.130
RESID 115 (P): CA 64.350 64.350 64.228 0.122
RESID 115 (P): CB 32.270 32.270 31.993 0.277
RESID 116 (R): N 117.910 117.910 117.090 0.820
RESID 116 (R): HA 4.270 4.270 4.421 -0.151
RESID 116 (R): CA 56.450 56.450 55.836 0.614
RESID 116 (R): CB 29.960 29.960 30.451 -0.491
RESID 116 (R): H 8.580 8.580 7.839 0.741
RESID 117 (S): N 116.130 116.130 117.037 -0.907
RESID 117 (S): HA 3.980 3.980 4.352 -0.372
RESID 117 (S): CA 59.790 59.790 58.676 1.113
RESID 117 (S): CB 63.760 63.760 62.181 1.579
RESID 117 (S): H 7.950 7.950 7.685 0.265
RESID 118 (G): N 110.080 110.080 113.958 -3.878
RESID 118 (G): CA 45.370 45.370 46.213 -0.843
RESID 118 (G): H 8.150 8.150 8.079 0.071
RESID 119 (T): HA 4.020 4.020 4.389 -0.369
RESID 119 (T): CA 63.290 63.290 60.752 2.538
RESID 119 (T): CB 69.140 69.140 70.681 -1.541
RESID 120 (H): HA 4.570 4.570 4.408 0.162
RESID 120 (H): CA 56.010 56.010 56.187 -0.177
RESID 120 (H): CB 30.990 30.990 30.414 0.576
RESID 121 (A): N 125.880 125.880 128.715 -2.835
RESID 121 (A): HA 4.340 4.340 4.365 -0.025
RESID 121 (A): CA 51.510 51.510 51.410 0.100
RESID 121 (A): CB 18.600 18.600 18.769 -0.169
RESID 121 (A): H 7.980 7.980 8.547 -0.567
RESID 122 (L): N 119.810 119.810 121.173 -1.363
RESID 122 (L): HA 4.280 4.280 4.403 -0.123
RESID 122 (L): CA 54.490 54.490 54.131 0.359
RESID 122 (L): CB 43.700 43.700 41.604 2.096
RESID 122 (L): H 7.810 7.810 7.788 0.022
RESID 123 (D): N 119.050 119.050 116.244 2.806
RESID 123 (D): HA 4.570 4.570 4.591 -0.021
RESID 123 (D): CA 55.320 55.320 53.732 1.588
RESID 123 (D): CB 42.670 42.670 43.350 -0.680
RESID 123 (D): H 8.270 8.270 7.351 0.919
RESID 124 (V): N 121.970 121.970 121.869 0.101
RESID 124 (V): HA 4.260 4.260 4.350 -0.090
RESID 124 (V): CA 62.310 62.310 60.248 2.062
RESID 124 (V): CB 30.780 30.780 33.751 -2.971
RESID 124 (V): H 7.930 7.930 7.916 0.014
RESID 125 (E): N 129.490 129.490 124.059 5.431
RESID 125 (E): HA 4.080 4.080 4.086 -0.006
RESID 125 (E): CA 57.010 57.010 56.246 0.764
RESID 125 (E): CB 29.800 29.800 30.532 -0.732
RESID 125 (E): H 9.100 9.100 8.343 0.757
RESID 126 (D): N 122.300 122.300 117.702 4.598
RESID 126 (D): HA 4.110 4.110 4.792 -0.682
RESID 126 (D): CA 51.720 51.720 51.603 0.117
RESID 126 (D): CB 42.520 42.520 43.172 -0.652
RESID 126 (D): H 8.630 8.630 8.389 0.241
RESID 127 (P): HA 4.550 4.550 4.379 0.171
RESID 127 (P): CA 62.600 62.600 62.991 -0.391
RESID 127 (P): CB 30.980 30.980 32.379 -1.399
RESID 128 (Y): N 122.380 122.380 120.089 2.291
RESID 128 (Y): HA 3.800 3.800 4.445 -0.645
RESID 128 (Y): CA 63.120 63.120 59.020 4.101
RESID 128 (Y): CB 39.390 39.390 39.533 -0.143
RESID 128 (Y): H 8.670 8.670 8.634 0.036
RESID 129 (Y): N 116.300 116.300 116.454 -0.154
RESID 129 (Y): HA 4.490 4.490 4.718 -0.228
RESID 129 (Y): CA 58.480 58.480 57.317 1.163
RESID 129 (Y): CB 36.660 36.660 38.625 -1.965
RESID 129 (Y): H 8.680 8.680 7.625 1.055
RESID 130 (G): N 110.870 110.870 109.724 1.146
RESID 130 (G): CA 44.080 44.080 45.439 -1.359
RESID 130 (G): H 8.060 8.060 8.606 -0.546
RESID 131 (D): N 121.590 121.590 119.351 2.239
RESID 131 (D): HA 5.070 5.070 4.543 0.527
RESID 131 (D): CA 52.000 52.000 52.148 -0.148
RESID 131 (D): CB 43.600 43.600 42.343 1.258
RESID 131 (D): H 9.290 9.290 7.637 1.653
RESID 132 (H): HA 4.110 4.110 3.957 0.153
RESID 132 (H): CA 61.570 61.570 59.550 2.021
RESID 132 (H): CB 30.480 30.480 30.201 0.279
RESID 133 (S): N 115.370 115.370 113.928 1.442
RESID 133 (S): HA 4.180 4.180 3.917 0.263
RESID 133 (S): CA 62.070 62.070 62.400 -0.330
RESID 133 (S): CB 62.160 62.160 62.897 -0.737
RESID 133 (S): H 8.420 8.420 8.726 -0.306
RESID 134 (D): N 123.360 123.360 122.093 1.267
RESID 134 (D): HA 4.530 4.530 4.427 0.103
RESID 134 (D): CA 58.040 58.040 56.863 1.177
RESID 134 (D): CB 40.810 40.810 40.263 0.547
RESID 134 (D): H 7.980 7.980 7.438 0.542
RESID 135 (F): N 118.940 118.940 118.627 0.313
RESID 135 (F): HA 3.800 3.800 4.276 -0.476
RESID 135 (F): CA 62.820 62.820 59.456 3.364
RESID 135 (F): CB 39.350 39.350 38.103 1.247
RESID 135 (F): H 7.850 7.850 7.205 0.645
RESID 136 (E): N 121.410 121.410 118.575 2.835
RESID 136 (E): HA 4.180 4.180 4.143 0.037
RESID 136 (E): CA 59.500 59.500 59.059 0.440
RESID 136 (E): CB 28.990 28.990 29.234 -0.244
RESID 136 (E): H 8.150 8.150 7.938 0.212
RESID 137 (E): N 121.530 121.530 121.614 -0.084
RESID 137 (E): HA 4.290 4.290 4.104 0.186
RESID 137 (E): CA 59.400 59.400 59.755 -0.355
RESID 137 (E): CB 28.890 28.890 29.483 -0.594
RESID 137 (E): H 7.870 7.870 8.238 -0.368
RESID 138 (V): N 119.930 119.930 119.719 0.211
RESID 138 (V): HA 3.480 3.480 3.608 -0.128
RESID 138 (V): CA 67.080 67.080 66.388 0.692
RESID 138 (V): CB 31.350 31.350 31.640 -0.289
RESID 138 (V): H 7.770 7.770 7.725 0.045
RESID 139 (F): N 119.130 119.130 120.772 -1.642
RESID 139 (F): HA 3.560 3.560 4.124 -0.564
RESID 139 (F): CA 62.680 62.680 61.298 1.382
RESID 139 (F): CB 39.170 39.170 38.984 0.186
RESID 139 (F): H 8.050 8.050 7.850 0.200
RESID 140 (A): N 121.040 121.040 122.268 -1.228
RESID 140 (A): HA 3.990 3.990 4.341 -0.351
RESID 140 (A): CA 55.120 55.120 54.750 0.370
RESID 140 (A): CB 18.300 18.300 18.331 -0.031
RESID 140 (A): H 8.010 8.010 8.138 -0.128
RESID 141 (V): N 118.550 118.550 119.210 -0.660
RESID 141 (V): HA 3.810 3.810 3.560 0.250
RESID 141 (V): CA 65.600 65.600 67.219 -1.619
RESID 141 (V): CB 31.450 31.450 31.481 -0.031
RESID 141 (V): H 8.300 8.300 8.052 0.248
RESID 142 (I): N 121.410 121.410 119.118 2.292
RESID 142 (I): HA 3.390 3.390 3.470 -0.080
RESID 142 (I): CA 66.050 66.050 65.414 0.636
RESID 142 (I): CB 37.310 37.310 37.732 -0.422
RESID 142 (I): H 8.150 8.150 8.106 0.044
RESID 143 (E): N 119.630 119.630 119.296 0.334
RESID 143 (E): HA 3.540 3.540 3.777 -0.237
RESID 143 (E): CA 59.760 59.760 59.142 0.618
RESID 143 (E): CB 29.730 29.730 28.880 0.850
RESID 143 (E): H 8.640 8.640 8.113 0.527
RESID 144 (S): N 110.920 110.920 113.943 -3.023
RESID 144 (S): HA 4.230 4.230 4.236 -0.006
RESID 144 (S): CA 60.810 60.810 60.525 0.285
RESID 144 (S): CB 63.610 63.610 63.518 0.092
RESID 144 (S): H 7.640 7.640 7.826 -0.186
RESID 145 (A): N 123.110 123.110 124.472 -1.362
RESID 145 (A): HA 4.120 4.120 4.295 -0.175
RESID 145 (A): CA 53.400 53.400 54.075 -0.675
RESID 145 (A): CB 20.880 20.880 18.413 2.466
RESID 145 (A): H 7.500 7.500 7.675 -0.175
RESID 146 (L): N 114.220 114.220 119.820 -5.600
RESID 146 (L): HA 3.940 3.940 3.913 0.027
RESID 146 (L): CA 59.050 59.050 59.501 -0.451
RESID 146 (L): CB 39.460 39.460 39.467 -0.007
RESID 146 (L): H 7.410 7.410 8.286 -0.876
RESID 147 (P): HA 4.450 4.450 4.330 0.120
RESID 147 (P): CA 67.840 67.840 64.403 3.437
RESID 147 (P): CB 31.220 31.220 31.132 0.088
RESID 148 (G): N 102.590 102.590 106.318 -3.728
RESID 148 (G): CA 47.260 47.260 45.187 2.073
RESID 148 (G): H 7.960 7.960 8.001 -0.041
RESID 149 (L): N 128.060 128.060 123.671 4.389
RESID 149 (L): HA 3.630 3.630 3.136 0.494
RESID 149 (L): CA 57.350 57.350 57.331 0.019
RESID 149 (L): CB 41.200 41.200 41.358 -0.158
RESID 149 (L): H 7.620 7.620 8.492 -0.872
RESID 150 (H): N 120.730 120.730 118.450 2.280
RESID 150 (H): HA 4.170 4.170 4.021 0.149
RESID 150 (H): CA 62.380 62.380 61.190 1.190
RESID 150 (H): CB 30.510 30.510 29.520 0.990
RESID 150 (H): H 8.430 8.430 8.333 0.097
RESID 151 (D): N 118.170 118.170 119.693 -1.523
RESID 151 (D): HA 4.420 4.420 4.382 0.038
RESID 151 (D): CA 57.810 57.810 57.919 -0.109
RESID 151 (D): CB 40.030 40.030 40.533 -0.503
RESID 151 (D): H 7.820 7.820 8.418 -0.598
RESID 152 (W): N 122.780 122.780 121.691 1.089
RESID 152 (W): HA 4.110 4.110 4.377 -0.267
RESID 152 (W): CA 62.610 62.610 61.290 1.320
RESID 152 (W): CB 29.790 29.790 30.148 -0.358
RESID 152 (W): H 7.900 7.900 7.951 -0.051
RESID 153 (V): N 119.460 119.460 117.518 1.942
RESID 153 (V): HA 3.350 3.350 3.884 -0.534
RESID 153 (V): CA 66.980 66.980 66.129 0.851
RESID 153 (V): CB 31.900 31.900 30.882 1.018
RESID 153 (V): H 8.560 8.560 8.590 -0.030
RESID 154 (D): N 120.500 120.500 121.499 -0.999
RESID 154 (D): HA 4.200 4.200 4.338 -0.138
RESID 154 (D): CA 57.570 57.570 58.414 -0.844
RESID 154 (D): CB 39.860 39.860 40.781 -0.920
RESID 154 (D): H 8.530 8.530 8.826 -0.296
RESID 155 (E): N 120.090 120.090 119.674 0.416
RESID 155 (E): HA 3.930 3.930 3.930 -0.000
RESID 155 (E): CA 59.160 59.160 59.243 -0.083
RESID 155 (E): CB 29.290 29.290 29.319 -0.029
RESID 155 (E): H 7.870 7.870 8.316 -0.446
RESID 156 (R): N 119.230 119.230 119.445 -0.215
RESID 156 (R): HA 3.810 3.810 3.978 -0.168
RESID 156 (R): CA 56.990 56.990 56.904 0.086
RESID 156 (R): CB 29.110 29.110 29.189 -0.079
RESID 156 (R): H 7.660 7.660 7.958 -0.298
RESID 157 (L): N 118.790 118.790 118.218 0.572
RESID 157 (L): HA 4.100 4.100 4.099 0.001
RESID 157 (L): CA 56.680 56.680 58.191 -1.511
RESID 157 (L): CB 41.690 41.690 40.642 1.048
RESID 157 (L): H 8.470 8.470 8.476 -0.006
RESID 158 (A): N 120.760 120.760 122.057 -1.297
RESID 158 (A): HA 4.190 4.190 4.137 0.053
RESID 158 (A): CA 53.280 53.280 54.555 -1.275
RESID 158 (A): CB 18.390 18.390 18.673 -0.283
RESID 158 (A): H 7.490 7.490 7.689 -0.199
RESID 159 (R): N 117.810 117.810 117.137 0.673
RESID 159 (R): HA 4.210 4.210 4.131 0.079
RESID 159 (R): CA 56.780 56.780 57.852 -1.072
RESID 159 (R): CB 30.530 30.530 30.164 0.366
RESID 159 (R): H 7.650 7.650 7.937 -0.287
RESID 160 (N): N 118.560 118.560 118.179 0.381
RESID 160 (N): HA 4.740 4.740 4.488 0.252
RESID 160 (N): CA 53.250 53.250 55.126 -1.876
RESID 160 (N): CB 39.170 39.170 38.934 0.236
RESID 160 (N): H 8.100 8.100 8.179 -0.079
RESID 161 (G): N 108.900 108.900 107.171 1.729
RESID 161 (G): CA 44.730 44.730 44.600 0.130
RESID 161 (G): H 7.980 7.980 7.707 0.273
RESID 162 (P): HA 4.460 4.460 4.508 -0.048
RESID 162 (P): CA 63.450 63.450 62.599 0.851
RESID 162 (P): CB 32.200 32.200 31.801 0.399
N HA C CA CB H
RESID 2 (S): -2.201 -0.138 ----- 0.506 0.387 -0.102
RESID 3 (D): -3.111 0.146 ----- 0.307 0.555 -0.187
RESID 4 (P): ----- 0.040 ----- 0.180 -0.660 -----
RESID 5 (L): 3.264 0.081 ----- 0.202 1.567 -0.460
RESID 6 (H): 9.020 0.889 ----- -2.359 0.289 1.428
RESID 7 (V): 1.573 -0.513 ----- 0.399 2.819 -0.267
RESID 8 (T): -1.881 0.512 ----- -0.961 0.728 -1.001
RESID 9 (F): -2.508 0.141 ----- 0.381 3.117 0.050
RESID 10 (V): -1.217 0.017 ----- -0.454 1.759 -0.518
RESID 11 (C): -2.868 -1.072 ----- 1.234 -1.449 -0.893
RESID 12 (T): ----- 1.066 ----- 1.645 1.238 -----
RESID 13 (G): ----- ----- ----- -0.307 ----- -----
RESID 14 (N): 2.637 -0.461 ----- 0.816 3.599 0.738
RESID 15 (I): -8.381 0.058 ----- 1.397 2.011 -1.077
RESID 16 (C): -4.379 0.469 ----- -0.271 -0.692 -0.347
RESID 18 (S): 5.600 -0.386 ----- -0.395 3.770 2.853
RESID 19 (P): ----- -0.292 ----- 0.065 -2.166 -----
RESID 20 (M): -5.788 -0.162 ----- 0.449 0.885 -1.173
RESID 21 (A): -1.954 -0.453 ----- 0.627 -1.033 -0.886
RESID 22 (E): -3.102 -0.360 ----- -0.093 0.037 0.220
RESID 23 (K): -1.878 -0.171 ----- -0.142 -1.683 0.548
RESID 24 (M): -4.735 0.458 ----- -1.036 2.958 -0.075
RESID 25 (F): 2.544 -0.232 ----- 0.095 1.935 0.854
RESID 26 (A): -4.536 0.155 ----- 0.949 0.523 1.599
RESID 27 (Q): -0.828 0.042 ----- 0.693 0.542 -0.081
RESID 28 (Q): -2.298 0.030 ----- 0.356 -0.836 0.639
RESID 29 (L): -1.158 -0.094 ----- -0.164 0.467 0.192
RESID 30 (R): 3.504 -0.085 ----- 0.622 0.057 0.200
RESID 31 (H): 1.252 0.110 ----- -0.553 0.446 0.180
RESID 32 (R): -1.550 0.109 ----- -0.168 -0.466 -0.314
RESID 33 (G): -1.873 ----- ----- 1.117 ----- -0.517
RESID 34 (L): 2.564 -0.182 ----- 0.441 0.757 -0.520
RESID 35 (G): -0.236 ----- ----- -0.427 ----- 0.923
RESID 36 (D): -2.785 0.141 ----- -1.010 -0.007 0.072
RESID 37 (A): 1.542 0.012 ----- -0.120 0.431 -0.296
RESID 38 (V): -0.727 0.256 ----- -0.035 0.724 -0.752
RESID 39 (R): 1.558 0.065 ----- 1.027 1.548 1.136
RESID 40 (V): 0.452 0.763 ----- -0.542 -0.771 0.168
RESID 41 (T): -1.636 -0.029 ----- 0.481 2.018 -0.313
RESID 42 (S): -3.329 0.632 ----- 0.097 -0.716 -0.621
RESID 43 (A): -0.783 -1.060 ----- -0.478 -1.361 -0.403
RESID 44 (G): -2.734 ----- ----- -1.480 ----- 0.447
RESID 45 (T): -3.197 -0.048 ----- -0.134 -0.718 0.652
RESID 46 (G): 1.947 ----- ----- -0.193 ----- 0.667
RESID 47 (N): -4.401 0.094 ----- -2.503 1.978 -0.044
RESID 48 (W): -3.889 -0.558 ----- 0.601 -0.466 -1.729
RESID 49 (H): -3.572 0.117 ----- -1.056 1.216 0.126
RESID 50 (V): -1.921 -0.553 ----- 0.757 0.338 -0.478
RESID 51 (G): -1.245 ----- ----- -0.275 ----- 0.255
RESID 52 (S): 0.969 0.024 ----- 1.378 -0.457 0.468
RESID 53 (C): 0.434 -0.510 ----- 1.666 -2.932 -0.279
RESID 54 (A): -4.716 -0.096 ----- 0.001 -2.653 -0.101
RESID 55 (D): -1.576 -0.075 ----- 0.160 3.718 -0.099
RESID 56 (E): 0.912 0.195 ----- 0.272 0.102 0.334
RESID 57 (R): 2.490 -0.014 ----- 0.125 -1.145 1.118
RESID 58 (A): -0.945 0.021 ----- 0.265 0.353 -0.927
RESID 59 (A): -2.493 -0.100 ----- -0.174 -0.308 -0.118
RESID 60 (G): -2.763 ----- ----- 0.214 ----- 0.232
RESID 61 (V): -0.426 0.233 ----- -0.715 0.132 -0.263
RESID 62 (L): 1.983 -0.191 ----- 0.789 0.112 -0.375
RESID 63 (R): 0.009 -0.174 ----- 0.619 0.692 0.331
RESID 64 (A): 0.996 -0.053 ----- 0.519 -0.234 0.005
RESID 65 (H): -2.071 0.001 ----- -0.456 0.419 -0.426
RESID 66 (G): 1.104 ----- ----- 1.188 ----- 0.264
RESID 67 (Y): -1.538 -0.007 ----- 0.983 1.225 0.136
RESID 68 (P): ----- 0.075 ----- -0.322 0.465 -----
RESID 69 (T): -6.865 -0.190 ----- 0.203 1.239 -0.187
RESID 70 (D): 1.371 -0.341 ----- 1.934 -1.466 0.045
RESID 71 (H): -2.581 -0.061 ----- 1.325 2.759 -0.174
RESID 72 (R): -1.033 -0.768 ----- 0.446 0.203 -0.899
RESID 73 (A): -1.197 0.439 ----- -0.670 -1.130 0.947
RESID 74 (A): 0.476 0.064 ----- 0.403 1.672 1.071
RESID 75 (Q): 1.753 0.338 ----- -0.715 -0.286 0.340
RESID 76 (V): 2.013 -0.083 ----- 0.255 2.745 0.570
RESID 77 (G): 5.066 ----- ----- -0.250 ----- 2.573
RESID 78 (T): -0.541 -0.195 ----- -0.967 -0.071 0.116
RESID 79 (E): 0.482 0.026 ----- 0.428 0.182 0.296
RESID 80 (H): 1.495 -0.322 ----- 1.480 0.605 -0.502
RESID 81 (L): -5.729 -0.184 ----- -0.225 -0.547 -0.429
RESID 82 (A): 0.866 0.164 ----- -0.069 0.310 -0.364
RESID 83 (A): 0.453 -0.244 ----- 1.536 -2.326 0.094
RESID 84 (D): -1.803 -0.282 ----- 1.273 0.889 0.065
RESID 85 (L): -3.266 -0.675 ----- 1.160 0.358 -0.887
RESID 86 (L): 0.518 -0.237 ----- 2.088 0.241 -0.209
RESID 87 (V): -4.189 0.081 ----- -2.694 0.411 1.042
RESID 88 (A): -1.945 -0.341 ----- -0.746 -0.415 -0.559
RESID 89 (L): 9.530 -0.364 ----- 0.361 -4.021 -0.109
RESID 90 (D): 9.655 0.121 ----- -0.102 0.757 4.008
RESID 91 (R): -3.681 0.148 ----- -0.511 0.576 0.040
RESID 92 (N): 2.634 -0.187 ----- 0.443 0.036 -0.049
RESID 93 (H): 0.926 0.004 ----- 0.313 1.690 -1.310
RESID 94 (A): -2.952 -0.217 ----- 0.091 -0.392 -0.833
RESID 95 (R): -2.022 -0.127 ----- 0.200 0.229 -0.030
RESID 96 (L): 0.987 0.111 ----- 0.168 -0.329 -0.074
RESID 97 (L): -0.014 0.063 ----- 0.031 0.708 -0.026
RESID 98 (R): -0.944 0.430 ----- -0.704 -0.885 -0.105
RESID 99 (Q): 3.018 -0.102 ----- 0.473 -0.068 -0.116
RESID 100 (L): 1.758 0.035 ----- 0.181 -0.091 -0.170
RESID 101 (G): 1.108 ----- ----- 0.695 ----- 0.153
RESID 102 (V): 0.644 -0.465 ----- 1.592 -2.251 -0.458
RESID 103 (E): 14.474 -0.267 ----- 2.094 -3.752 1.193
RESID 104 (A): 1.486 -0.397 ----- 0.578 -0.536 -0.200
RESID 105 (A): -5.375 -0.031 ----- -0.731 0.536 -0.113
RESID 106 (R): 0.310 -0.330 ----- -0.291 0.595 0.039
RESID 107 (V): -3.053 1.023 ----- -1.504 1.195 -1.004
RESID 108 (R): -3.251 0.022 ----- -1.301 0.740 -0.394
RESID 109 (M): -1.880 -0.060 ----- -0.502 -1.753 0.365
RESID 110 (L): 1.895 -0.378 ----- 0.764 -0.898 0.186
RESID 111 (R): -4.646 -0.116 ----- 1.068 -1.105 0.262
RESID 112 (S): -0.110 0.006 ----- 1.046 0.700 0.024
RESID 113 (F): 0.762 -0.162 ----- 0.827 -0.228 0.012
RESID 114 (D): -0.525 0.070 ----- -1.396 0.776 -0.134
RESID 115 (P): ----- 0.130 ----- 0.122 0.277 -----
RESID 116 (R): 0.820 -0.151 ----- 0.614 -0.491 0.741
RESID 117 (S): -0.907 -0.372 ----- 1.113 1.579 0.265
RESID 118 (G): -3.878 ----- ----- -0.843 ----- 0.071
RESID 119 (T): ----- -0.369 ----- 2.538 -1.541 -----
RESID 120 (H): ----- 0.162 ----- -0.177 0.576 -----
RESID 121 (A): -2.835 -0.025 ----- 0.100 -0.169 -0.567
RESID 122 (L): -1.363 -0.123 ----- 0.359 2.096 0.022
RESID 123 (D): 2.806 -0.021 ----- 1.588 -0.680 0.919
RESID 124 (V): 0.101 -0.090 ----- 2.062 -2.971 0.014
RESID 125 (E): 5.431 -0.006 ----- 0.764 -0.732 0.757
RESID 126 (D): 4.598 -0.682 ----- 0.117 -0.652 0.241
RESID 127 (P): ----- 0.171 ----- -0.391 -1.399 -----
RESID 128 (Y): 2.291 -0.645 ----- 4.101 -0.143 0.036
RESID 129 (Y): -0.154 -0.228 ----- 1.163 -1.965 1.055
RESID 130 (G): 1.146 ----- ----- -1.359 ----- -0.546
RESID 131 (D): 2.239 0.527 ----- -0.148 1.258 1.653
RESID 132 (H): ----- 0.153 ----- 2.021 0.279 -----
RESID 133 (S): 1.442 0.263 ----- -0.330 -0.737 -0.306
RESID 134 (D): 1.267 0.103 ----- 1.177 0.547 0.542
RESID 135 (F): 0.313 -0.476 ----- 3.364 1.247 0.645
RESID 136 (E): 2.835 0.037 ----- 0.440 -0.244 0.212
RESID 137 (E): -0.084 0.186 ----- -0.355 -0.594 -0.368
RESID 138 (V): 0.211 -0.128 ----- 0.692 -0.289 0.045
RESID 139 (F): -1.642 -0.564 ----- 1.382 0.186 0.200
RESID 140 (A): -1.228 -0.351 ----- 0.370 -0.031 -0.128
RESID 141 (V): -0.660 0.250 ----- -1.619 -0.031 0.248
RESID 142 (I): 2.292 -0.080 ----- 0.636 -0.422 0.044
RESID 143 (E): 0.334 -0.237 ----- 0.618 0.850 0.527
RESID 144 (S): -3.023 -0.006 ----- 0.285 0.092 -0.186
RESID 145 (A): -1.362 -0.175 ----- -0.675 2.466 -0.175
RESID 146 (L): -5.600 0.027 ----- -0.451 -0.007 -0.876
RESID 147 (P): ----- 0.120 ----- 3.437 0.088 -----
RESID 148 (G): -3.728 ----- ----- 2.073 ----- -0.041
RESID 149 (L): 4.389 0.494 ----- 0.019 -0.158 -0.872
RESID 150 (H): 2.280 0.149 ----- 1.190 0.990 0.097
RESID 151 (D): -1.523 0.038 ----- -0.109 -0.503 -0.598
RESID 152 (W): 1.089 -0.267 ----- 1.320 -0.358 -0.051
RESID 153 (V): 1.942 -0.534 ----- 0.851 1.018 -0.030
RESID 154 (D): -0.999 -0.138 ----- -0.844 -0.920 -0.296
RESID 155 (E): 0.416 -0.000 ----- -0.083 -0.029 -0.446
RESID 156 (R): -0.215 -0.168 ----- 0.086 -0.079 -0.298
RESID 157 (L): 0.572 0.001 ----- -1.511 1.048 -0.006
RESID 158 (A): -1.297 0.053 ----- -1.275 -0.283 -0.199
RESID 159 (R): 0.673 0.079 ----- -1.072 0.366 -0.287
RESID 160 (N): 0.381 0.252 ----- -1.876 0.236 -0.079
RESID 161 (G): 1.729 ----- ----- 0.130 ----- 0.273
RESID 162 (P): ----- -0.048 ----- 0.851 0.399 -----
DATA CS_STAT_INFO N RMS: 3.125 ppm Count: 149 Average Difference: 0.277 +/- 3.123 ppm
DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 175 Average Difference: 0.029 +/- 0.377 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.060 ppm Count: 161 Average Difference: -0.245 +/- 1.035 ppm
DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 147 Average Difference: -0.139 +/- 1.336 ppm
DATA CS_STAT_INFO HN RMS: 0.721 ppm Count: 149 Average Difference: -0.051 +/- 0.722 ppm
############################################################################
For conformer 16:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 121.222 -1.372
RESID 1 (M): HA 4.500 4.500 4.748 -0.248
RESID 1 (M): CA 55.450 55.450 55.210 0.240
RESID 1 (M): CB 33.170 33.170 33.490 -0.320
RESID 1 (M): H 8.140 8.140 8.163 -0.023
RESID 2 (S): N 117.000 117.000 114.500 2.500
RESID 2 (S): HA 4.430 4.430 4.718 -0.288
RESID 2 (S): CA 58.320 58.320 57.005 1.315
RESID 2 (S): CB 63.990 63.990 65.240 -1.250
RESID 2 (S): H 8.340 8.340 8.230 0.110
RESID 3 (D): N 123.200 123.200 121.741 1.459
RESID 3 (D): HA 4.860 4.860 4.820 0.040
RESID 3 (D): CA 52.880 52.880 52.968 -0.088
RESID 3 (D): CB 40.800 40.800 40.695 0.105
RESID 3 (D): H 8.260 8.260 8.360 -0.100
RESID 4 (P): HA 4.400 4.400 4.493 -0.093
RESID 4 (P): CA 62.820 62.820 62.723 0.097
RESID 4 (P): CB 31.910 31.910 32.633 -0.723
RESID 5 (L): N 123.160 123.160 119.685 3.475
RESID 5 (L): HA 4.390 4.390 4.378 0.012
RESID 5 (L): CA 55.280 55.280 55.262 0.018
RESID 5 (L): CB 44.350 44.350 43.543 0.807
RESID 5 (L): H 7.670 7.670 7.845 -0.175
RESID 6 (H): N 127.160 127.160 117.725 9.435
RESID 6 (H): HA 6.030 6.030 4.958 1.072
RESID 6 (H): CA 52.900 52.900 55.294 -2.394
RESID 6 (H): CB 32.130 32.130 30.949 1.181
RESID 6 (H): H 10.080 10.080 8.637 1.443
RESID 7 (V): N 128.620 128.620 126.879 1.741
RESID 7 (V): HA 4.500 4.500 5.009 -0.509
RESID 7 (V): CA 60.800 60.800 61.152 -0.352
RESID 7 (V): CB 34.800 34.800 31.730 3.071
RESID 7 (V): H 8.930 8.930 9.200 -0.270
RESID 8 (T): N 121.530 121.530 122.817 -1.287
RESID 8 (T): HA 5.270 5.270 4.780 0.490
RESID 8 (T): CA 58.520 58.520 58.955 -0.435
RESID 8 (T): CB 70.750 70.750 69.740 1.010
RESID 8 (T): H 7.970 7.970 9.006 -1.036
RESID 9 (F): N 125.360 125.360 128.060 -2.700
RESID 9 (F): HA 5.210 5.210 5.059 0.151
RESID 9 (F): CA 56.310 56.310 56.118 0.192
RESID 9 (F): CB 42.830 42.830 39.465 3.365
RESID 9 (F): H 8.180 8.180 8.110 0.070
RESID 10 (V): N 121.120 121.120 122.639 -1.519
RESID 10 (V): HA 5.360 5.360 5.240 0.120
RESID 10 (V): CA 60.420 60.420 61.342 -0.922
RESID 10 (V): CB 35.550 35.550 33.692 1.858
RESID 10 (V): H 8.710 8.710 9.184 -0.474
RESID 11 (C): N 123.270 123.270 125.520 -2.250
RESID 11 (C): HA 3.260 3.260 4.330 -1.070
RESID 11 (C): CA 57.630 57.630 56.561 1.069
RESID 11 (C): CB 30.350 30.350 31.801 -1.451
RESID 11 (C): H 7.940 7.940 8.941 -1.001
RESID 12 (T): HA 5.010 5.010 4.156 0.854
RESID 12 (T): CA 64.870 64.870 63.015 1.855
RESID 12 (T): CB 69.180 69.180 67.767 1.413
RESID 13 (G): CA 44.960 44.960 45.079 -0.119
RESID 14 (N): N 119.960 119.960 116.907 3.053
RESID 14 (N): HA 3.930 3.930 4.353 -0.423
RESID 14 (N): CA 54.870 54.870 54.112 0.758
RESID 14 (N): CB 40.670 40.670 38.129 2.541
RESID 14 (N): H 9.280 9.280 8.646 0.634
RESID 15 (I): N 101.060 101.060 110.415 -9.355
RESID 15 (I): HA 4.680 4.680 4.603 0.077
RESID 15 (I): CA 62.790 62.790 60.585 2.205
RESID 15 (I): CB 42.140 42.140 37.902 4.238
RESID 15 (I): H 7.100 7.100 7.858 -0.758
RESID 16 (C): N 116.020 116.020 117.252 -1.232
RESID 16 (C): HA 4.940 4.940 5.165 -0.225
RESID 16 (C): CA 60.060 60.060 58.271 1.789
RESID 16 (C): CB 28.950 28.950 28.469 0.481
RESID 16 (C): H 7.700 7.700 7.685 0.015
RESID 18 (S): N 122.340 122.340 114.952 7.388
RESID 18 (S): HA 3.810 3.810 4.146 -0.336
RESID 18 (S): CA 62.710 62.710 63.226 -0.516
RESID 18 (S): CB 64.860 64.860 61.175 3.685
RESID 18 (S): H 11.420 11.420 8.560 2.860
RESID 19 (P): HA 3.970 3.970 4.099 -0.129
RESID 19 (P): CA 65.030 65.030 64.933 0.097
RESID 19 (P): CB 28.690 28.690 30.834 -2.144
RESID 20 (M): N 112.430 112.430 118.171 -5.741
RESID 20 (M): HA 3.730 3.730 3.882 -0.152
RESID 20 (M): CA 60.160 60.160 59.707 0.453
RESID 20 (M): CB 33.040 33.040 32.124 0.916
RESID 20 (M): H 6.310 6.310 7.432 -1.122
RESID 21 (A): N 117.800 117.800 119.682 -1.882
RESID 21 (A): HA 3.400 3.400 3.802 -0.402
RESID 21 (A): CA 54.990 54.990 54.310 0.680
RESID 21 (A): CB 16.490 16.490 17.682 -1.192
RESID 21 (A): H 6.550 6.550 7.462 -0.912
RESID 22 (E): N 115.520 115.520 118.760 -3.240
RESID 22 (E): HA 3.680 3.680 4.098 -0.418
RESID 22 (E): CA 59.550 59.550 59.753 -0.203
RESID 22 (E): CB 29.790 29.790 29.812 -0.022
RESID 22 (E): H 7.800 7.800 7.723 0.077
RESID 23 (K): N 114.220 114.220 116.496 -2.276
RESID 23 (K): HA 4.000 4.000 4.119 -0.119
RESID 23 (K): CA 57.760 57.760 58.151 -0.391
RESID 23 (K): CB 30.800 30.800 32.342 -1.542
RESID 23 (K): H 8.040 8.040 7.396 0.644
RESID 24 (M): N 115.250 115.250 119.128 -3.878
RESID 24 (M): HA 3.950 3.950 3.709 0.241
RESID 24 (M): CA 57.980 57.980 58.869 -0.889
RESID 24 (M): CB 35.500 35.500 32.184 3.316
RESID 24 (M): H 7.610 7.610 7.430 0.180
RESID 25 (F): N 119.090 119.090 115.860 3.230
RESID 25 (F): HA 4.340 4.340 4.424 -0.084
RESID 25 (F): CA 60.030 60.030 60.025 0.005
RESID 25 (F): CB 39.460 39.460 37.456 2.005
RESID 25 (F): H 8.560 8.560 7.760 0.800
RESID 26 (A): N 117.830 117.830 122.792 -4.962
RESID 26 (A): HA 3.930 3.930 3.767 0.163
RESID 26 (A): CA 56.060 56.060 55.214 0.846
RESID 26 (A): CB 18.410 18.410 17.878 0.532
RESID 26 (A): H 8.800 8.800 7.250 1.550
RESID 27 (Q): N 117.550 117.550 118.258 -0.708
RESID 27 (Q): HA 4.050 4.050 4.043 0.007
RESID 27 (Q): CA 59.610 59.610 58.874 0.736
RESID 27 (Q): CB 28.450 28.450 28.018 0.432
RESID 27 (Q): H 7.690 7.690 7.822 -0.132
RESID 28 (Q): N 117.530 117.530 119.804 -2.274
RESID 28 (Q): HA 4.140 4.140 3.988 0.152
RESID 28 (Q): CA 59.180 59.180 58.748 0.432
RESID 28 (Q): CB 28.110 28.110 28.841 -0.731
RESID 28 (Q): H 8.210 8.210 7.541 0.669
RESID 29 (L): N 119.330 119.330 119.665 -0.335
RESID 29 (L): HA 3.930 3.930 3.993 -0.063
RESID 29 (L): CA 58.080 58.080 57.982 0.098
RESID 29 (L): CB 41.900 41.900 41.518 0.382
RESID 29 (L): H 8.540 8.540 8.595 -0.055
RESID 30 (R): N 120.880 120.880 117.991 2.889
RESID 30 (R): HA 3.970 3.970 4.061 -0.091
RESID 30 (R): CA 59.790 59.790 59.090 0.700
RESID 30 (R): CB 29.520 29.520 29.311 0.209
RESID 30 (R): H 8.050 8.050 8.094 -0.044
RESID 31 (H): N 119.770 119.770 118.791 0.979
RESID 31 (H): HA 4.550 4.550 4.416 0.134
RESID 31 (H): CA 58.080 58.080 58.693 -0.612
RESID 31 (H): CB 30.710 30.710 30.227 0.483
RESID 31 (H): H 8.440 8.440 8.310 0.130
RESID 32 (R): N 115.430 115.430 117.026 -1.596
RESID 32 (R): HA 4.590 4.590 4.436 0.154
RESID 32 (R): CA 55.970 55.970 56.007 -0.037
RESID 32 (R): CB 31.220 31.220 31.435 -0.215
RESID 32 (R): H 7.500 7.500 7.705 -0.205
RESID 33 (G): N 106.730 106.730 108.588 -1.858
RESID 33 (G): CA 46.200 46.200 45.248 0.952
RESID 33 (G): H 7.750 7.750 8.260 -0.510
RESID 34 (L): N 119.980 119.980 117.425 2.555
RESID 34 (L): HA 4.680 4.680 4.843 -0.163
RESID 34 (L): CA 54.150 54.150 53.797 0.353
RESID 34 (L): CB 43.190 43.190 42.396 0.794
RESID 34 (L): H 7.980 7.980 8.624 -0.644
RESID 35 (G): N 108.660 108.660 108.982 -0.322
RESID 35 (G): CA 47.100 47.100 47.637 -0.537
RESID 35 (G): H 8.830 8.830 7.729 1.101
RESID 36 (D): N 115.360 115.360 119.272 -3.912
RESID 36 (D): HA 4.770 4.770 4.624 0.146
RESID 36 (D): CA 54.390 54.390 55.132 -0.742
RESID 36 (D): CB 41.170 41.170 40.773 0.397
RESID 36 (D): H 8.300 8.300 8.324 -0.024
RESID 37 (A): N 121.460 121.460 118.787 2.673
RESID 37 (A): HA 4.310 4.310 4.273 0.037
RESID 37 (A): CA 52.950 52.950 53.153 -0.203
RESID 37 (A): CB 20.850 20.850 20.154 0.696
RESID 37 (A): H 7.380 7.380 7.659 -0.279
RESID 38 (V): N 115.660 115.660 117.328 -1.668
RESID 38 (V): HA 4.800 4.800 4.526 0.274
RESID 38 (V): CA 60.040 60.040 60.242 -0.202
RESID 38 (V): CB 35.190 35.190 34.979 0.211
RESID 38 (V): H 7.100 7.100 7.823 -0.723
RESID 39 (R): N 129.230 129.230 127.651 1.579
RESID 39 (R): HA 4.540 4.540 4.539 0.001
RESID 39 (R): CA 54.710 54.710 53.459 1.252
RESID 39 (R): CB 32.320 32.320 31.203 1.117
RESID 39 (R): H 9.730 9.730 8.123 1.607
RESID 40 (V): N 126.240 126.240 123.166 3.074
RESID 40 (V): HA 5.690 5.690 4.948 0.742
RESID 40 (V): CA 60.560 60.560 60.959 -0.399
RESID 40 (V): CB 33.940 33.940 34.600 -0.660
RESID 40 (V): H 8.610 8.610 8.480 0.130
RESID 41 (T): N 117.310 117.310 118.182 -0.872
RESID 41 (T): HA 4.890 4.890 4.845 0.045
RESID 41 (T): CA 60.300 60.300 59.780 0.520
RESID 41 (T): CB 73.890 73.890 71.676 2.214
RESID 41 (T): H 8.870 8.870 9.038 -0.168
RESID 42 (S): N 109.960 109.960 113.304 -3.344
RESID 42 (S): HA 5.720 5.720 4.806 0.914
RESID 42 (S): CA 58.090 58.090 57.914 0.176
RESID 42 (S): CB 65.870 65.870 66.333 -0.463
RESID 42 (S): H 8.060 8.060 8.640 -0.580
RESID 43 (A): N 119.200 119.200 119.503 -0.303
RESID 43 (A): HA 4.260 4.260 5.128 -0.868
RESID 43 (A): CA 51.180 51.180 51.738 -0.558
RESID 43 (A): CB 20.830 20.830 21.841 -1.011
RESID 43 (A): H 8.710 8.710 9.051 -0.341
RESID 44 (G): N 104.090 104.090 105.892 -1.802
RESID 44 (G): CA 42.540 42.540 44.154 -1.614
RESID 44 (G): H 8.670 8.670 8.264 0.406
RESID 45 (T): N 114.060 114.060 116.995 -2.935
RESID 45 (T): HA 4.080 4.080 4.181 -0.101
RESID 45 (T): CA 64.680 64.680 64.595 0.085
RESID 45 (T): CB 67.880 67.880 68.974 -1.094
RESID 45 (T): H 9.120 9.120 8.047 1.073
RESID 46 (G): N 110.380 110.380 108.281 2.099
RESID 46 (G): CA 43.830 43.830 43.853 -0.023
RESID 46 (G): H 8.930 8.930 8.415 0.515
RESID 47 (N): N 113.440 113.440 117.249 -3.809
RESID 47 (N): HA 4.490 4.490 4.348 0.142
RESID 47 (N): CA 51.760 51.760 54.229 -2.469
RESID 47 (N): CB 38.850 38.850 36.950 1.900
RESID 47 (N): H 7.600 7.600 7.550 0.050
RESID 48 (W): N 117.300 117.300 121.191 -3.891
RESID 48 (W): HA 3.900 3.900 4.414 -0.514
RESID 48 (W): CA 60.860 60.860 60.531 0.329
RESID 48 (W): CB 28.520 28.520 29.009 -0.489
RESID 48 (W): H 6.920 6.920 8.636 -1.716
RESID 49 (H): N 111.590 111.590 115.088 -3.498
RESID 49 (H): HA 4.880 4.880 4.855 0.025
RESID 49 (H): CA 53.860 53.860 55.453 -1.593
RESID 49 (H): CB 31.040 31.040 30.249 0.791
RESID 49 (H): H 8.620 8.620 8.203 0.417
RESID 50 (V): N 119.010 119.010 120.178 -1.168
RESID 50 (V): HA 3.200 3.200 3.672 -0.472
RESID 50 (V): CA 65.680 65.680 64.571 1.109
RESID 50 (V): CB 31.390 31.390 31.824 -0.434
RESID 50 (V): H 6.880 6.880 7.575 -0.695
RESID 51 (G): N 115.450 115.450 115.822 -0.372
RESID 51 (G): CA 44.940 44.940 45.442 -0.502
RESID 51 (G): H 9.120 9.120 9.316 -0.196
RESID 52 (S): N 116.620 116.620 115.951 0.669
RESID 52 (S): HA 4.610 4.610 4.761 -0.151
RESID 52 (S): CA 59.310 59.310 57.695 1.615
RESID 52 (S): CB 64.630 64.630 65.066 -0.436
RESID 52 (S): H 8.430 8.430 8.120 0.310
RESID 53 (C): N 118.690 118.690 117.983 0.707
RESID 53 (C): HA 5.100 5.100 5.300 -0.200
RESID 53 (C): CA 57.670 57.670 56.253 1.417
RESID 53 (C): CB 28.350 28.350 31.383 -3.033
RESID 53 (C): H 8.170 8.170 8.468 -0.298
RESID 54 (A): N 118.580 118.580 124.015 -5.435
RESID 54 (A): HA 4.120 4.120 4.221 -0.101
RESID 54 (A): CA 52.640 52.640 52.477 0.162
RESID 54 (A): CB 16.630 16.630 19.441 -2.811
RESID 54 (A): H 8.420 8.420 8.519 -0.099
RESID 55 (D): N 121.500 121.500 119.962 1.538
RESID 55 (D): HA 4.340 4.340 4.335 0.005
RESID 55 (D): CA 55.050 55.050 54.151 0.899
RESID 55 (D): CB 46.060 46.060 40.799 5.261
RESID 55 (D): H 8.470 8.470 8.207 0.263
RESID 56 (E): N 127.840 127.840 123.826 4.014
RESID 56 (E): HA 4.040 4.040 3.777 0.263
RESID 56 (E): CA 59.640 59.640 59.571 0.069
RESID 56 (E): CB 29.500 29.500 29.002 0.498
RESID 56 (E): H 9.230 9.230 8.833 0.397
RESID 57 (R): N 120.820 120.820 118.912 1.908
RESID 57 (R): HA 3.810 3.810 3.889 -0.079
RESID 57 (R): CA 58.150 58.150 58.086 0.064
RESID 57 (R): CB 27.270 27.270 28.317 -1.047
RESID 57 (R): H 9.220 9.220 7.930 1.290
RESID 58 (A): N 121.590 121.590 122.487 -0.897
RESID 58 (A): HA 4.160 4.160 4.078 0.082
RESID 58 (A): CA 54.780 54.780 54.429 0.351
RESID 58 (A): CB 18.490 18.490 18.142 0.348
RESID 58 (A): H 6.680 6.680 7.537 -0.857
RESID 59 (A): N 118.970 118.970 121.494 -2.524
RESID 59 (A): HA 3.860 3.860 3.936 -0.076
RESID 59 (A): CA 55.020 55.020 55.200 -0.180
RESID 59 (A): CB 18.070 18.070 18.356 -0.286
RESID 59 (A): H 8.540 8.540 8.583 -0.043
RESID 60 (G): N 104.160 104.160 106.896 -2.736
RESID 60 (G): CA 47.270 47.270 47.200 0.070
RESID 60 (G): H 8.210 8.210 8.349 -0.139
RESID 61 (V): N 122.820 122.820 120.097 2.723
RESID 61 (V): HA 3.850 3.850 3.691 0.159
RESID 61 (V): CA 66.250 66.250 65.158 1.092
RESID 61 (V): CB 31.890 31.890 31.417 0.473
RESID 61 (V): H 7.310 7.310 7.771 -0.461
RESID 62 (L): N 120.310 120.310 121.052 -0.742
RESID 62 (L): HA 3.980 3.980 4.257 -0.277
RESID 62 (L): CA 58.950 58.950 58.325 0.625
RESID 62 (L): CB 41.500 41.500 41.419 0.081
RESID 62 (L): H 8.090 8.090 8.396 -0.306
RESID 63 (R): N 119.440 119.440 119.413 0.027
RESID 63 (R): HA 4.180 4.180 4.302 -0.122
RESID 63 (R): CA 59.450 59.450 58.909 0.541
RESID 63 (R): CB 30.380 30.380 29.614 0.766
RESID 63 (R): H 8.740 8.740 8.678 0.062
RESID 64 (A): N 122.560 122.560 121.673 0.887
RESID 64 (A): HA 4.030 4.030 4.101 -0.071
RESID 64 (A): CA 54.540 54.540 54.131 0.409
RESID 64 (A): CB 18.080 18.080 18.288 -0.208
RESID 64 (A): H 7.910 7.910 7.854 0.056
RESID 65 (H): N 112.690 112.690 114.941 -2.251
RESID 65 (H): HA 4.640 4.640 4.685 -0.045
RESID 65 (H): CA 55.500 55.500 56.082 -0.582
RESID 65 (H): CB 30.320 30.320 29.936 0.384
RESID 65 (H): H 7.410 7.410 7.832 -0.422
RESID 66 (G): N 107.440 107.440 107.333 0.107
RESID 66 (G): CA 46.360 46.360 45.296 1.064
RESID 66 (G): H 7.850 7.850 7.597 0.253
RESID 67 (Y): N 119.940 119.940 120.640 -0.700
RESID 67 (Y): HA 4.800 4.800 4.737 0.063
RESID 67 (Y): CA 57.100 57.100 56.584 0.516
RESID 67 (Y): CB 39.860 39.860 39.094 0.766
RESID 67 (Y): H 8.380 8.380 8.372 0.008
RESID 68 (P): HA 4.560 4.560 4.591 -0.031
RESID 68 (P): CA 62.600 62.600 62.694 -0.094
RESID 68 (P): CB 32.810 32.810 32.756 0.054
RESID 69 (T): N 100.660 100.660 106.320 -5.660
RESID 69 (T): HA 4.300 4.300 4.412 -0.112
RESID 69 (T): CA 61.250 61.250 60.749 0.501
RESID 69 (T): CB 70.740 70.740 69.975 0.765
RESID 69 (T): H 7.860 7.860 7.984 -0.124
RESID 70 (D): N 122.880 122.880 122.809 0.071
RESID 70 (D): HA 4.410 4.410 4.439 -0.029
RESID 70 (D): CA 55.870 55.870 55.555 0.315
RESID 70 (D): CB 40.970 40.970 41.132 -0.162
RESID 70 (D): H 7.940 7.940 7.918 0.022
RESID 71 (H): N 121.720 121.720 123.977 -2.257
RESID 71 (H): HA 4.700 4.700 4.762 -0.062
RESID 71 (H): CA 57.390 57.390 56.165 1.225
RESID 71 (H): CB 35.340 35.340 32.417 2.923
RESID 71 (H): H 8.000 8.000 8.184 -0.184
RESID 72 (R): N 125.760 125.760 126.111 -0.351
RESID 72 (R): HA 4.290 4.290 5.103 -0.813
RESID 72 (R): CA 54.430 54.430 54.309 0.121
RESID 72 (R): CB 32.310 32.310 32.210 0.100
RESID 72 (R): H 7.230 7.230 8.107 -0.877
RESID 73 (A): N 127.970 127.970 129.066 -1.096
RESID 73 (A): HA 4.630 4.630 4.754 -0.124
RESID 73 (A): CA 52.180 52.180 52.188 -0.008
RESID 73 (A): CB 18.900 18.900 20.214 -1.314
RESID 73 (A): H 9.090 9.090 8.225 0.865
RESID 74 (A): N 126.090 126.090 125.498 0.592
RESID 74 (A): HA 4.790 4.790 4.821 -0.031
RESID 74 (A): CA 50.970 50.970 50.635 0.335
RESID 74 (A): CB 23.620 23.620 22.078 1.542
RESID 74 (A): H 9.410 9.410 9.550 -0.140
RESID 75 (Q): N 123.260 123.260 119.760 3.500
RESID 75 (Q): HA 4.950 4.950 4.826 0.124
RESID 75 (Q): CA 53.550 53.550 54.178 -0.628
RESID 75 (Q): CB 30.050 30.050 31.438 -1.388
RESID 75 (Q): H 8.800 8.800 8.308 0.492
RESID 76 (V): N 125.510 125.510 123.665 1.845
RESID 76 (V): HA 3.300 3.300 3.602 -0.302
RESID 76 (V): CA 63.580 63.580 63.976 -0.396
RESID 76 (V): CB 32.490 32.490 30.427 2.063
RESID 76 (V): H 8.550 8.550 8.132 0.418
RESID 77 (G): N 121.850 121.850 115.934 5.916
RESID 77 (G): CA 43.840 43.840 44.202 -0.362
RESID 77 (G): H 10.930 10.930 7.991 2.939
RESID 78 (T): N 115.210 115.210 115.641 -0.431
RESID 78 (T): HA 3.700 3.700 3.951 -0.251
RESID 78 (T): CA 66.440 66.440 67.653 -1.213
RESID 78 (T): CB 68.770 68.770 68.829 -0.059
RESID 78 (T): H 8.540 8.540 8.425 0.115
RESID 79 (E): N 119.360 119.360 118.758 0.602
RESID 79 (E): HA 3.960 3.960 3.936 0.024
RESID 79 (E): CA 59.030 59.030 58.705 0.325
RESID 79 (E): CB 29.060 29.060 28.923 0.137
RESID 79 (E): H 9.110 9.110 8.818 0.292
RESID 80 (H): N 118.380 118.380 116.919 1.461
RESID 80 (H): HA 3.940 3.940 4.242 -0.302
RESID 80 (H): CA 60.420 60.420 58.909 1.511
RESID 80 (H): CB 30.930 30.930 30.274 0.655
RESID 80 (H): H 7.040 7.040 7.487 -0.447
RESID 81 (L): N 114.010 114.010 120.013 -6.003
RESID 81 (L): HA 3.900 3.900 4.085 -0.185
RESID 81 (L): CA 56.680 56.680 56.813 -0.133
RESID 81 (L): CB 40.730 40.730 41.473 -0.743
RESID 81 (L): H 7.850 7.850 8.170 -0.320
RESID 82 (A): N 119.050 119.050 118.927 0.123
RESID 82 (A): HA 4.390 4.390 4.309 0.081
RESID 82 (A): CA 51.200 51.200 51.739 -0.539
RESID 82 (A): CB 19.180 19.180 18.518 0.662
RESID 82 (A): H 6.950 6.950 7.325 -0.375
RESID 83 (A): N 122.500 122.500 121.939 0.561
RESID 83 (A): HA 3.760 3.760 4.135 -0.375
RESID 83 (A): CA 53.350 53.350 51.721 1.629
RESID 83 (A): CB 17.320 17.320 19.530 -2.210
RESID 83 (A): H 7.280 7.280 7.277 0.003
RESID 84 (D): N 118.740 118.740 120.284 -1.544
RESID 84 (D): HA 4.410 4.410 4.693 -0.283
RESID 84 (D): CA 57.640 57.640 56.177 1.463
RESID 84 (D): CB 42.900 42.900 41.994 0.906
RESID 84 (D): H 8.440 8.440 8.459 -0.019
RESID 85 (L): N 115.180 115.180 119.577 -4.397
RESID 85 (L): HA 4.180 4.180 4.862 -0.682
RESID 85 (L): CA 55.040 55.040 54.117 0.923
RESID 85 (L): CB 45.170 45.170 44.742 0.427
RESID 85 (L): H 7.280 7.280 8.245 -0.965
RESID 86 (L): N 128.140 128.140 127.583 0.557
RESID 86 (L): HA 4.690 4.690 4.973 -0.283
RESID 86 (L): CA 55.380 55.380 53.782 1.599
RESID 86 (L): CB 42.170 42.170 42.632 -0.462
RESID 86 (L): H 8.780 8.780 9.172 -0.392
RESID 87 (V): N 122.630 122.630 127.120 -4.490
RESID 87 (V): HA 4.630 4.630 4.914 -0.284
RESID 87 (V): CA 59.910 59.910 61.926 -2.016
RESID 87 (V): CB 30.840 30.840 31.813 -0.973
RESID 87 (V): H 9.010 9.010 9.075 -0.065
RESID 88 (A): N 129.820 129.820 131.210 -1.390
RESID 88 (A): HA 4.520 4.520 4.821 -0.301
RESID 88 (A): CA 50.780 50.780 51.551 -0.771
RESID 88 (A): CB 20.780 20.780 20.855 -0.075
RESID 88 (A): H 8.590 8.590 9.170 -0.580
RESID 89 (L): N 129.280 129.280 120.566 8.714
RESID 89 (L): HA 4.310 4.310 4.569 -0.259
RESID 89 (L): CA 55.450 55.450 54.721 0.729
RESID 89 (L): CB 38.020 38.020 41.689 -3.669
RESID 89 (L): H 8.570 8.570 8.756 -0.186
RESID 90 (D): N 126.910 126.910 115.962 10.948
RESID 90 (D): HA 4.800 4.800 5.201 -0.401
RESID 90 (D): CA 52.950 52.950 52.543 0.407
RESID 90 (D): CB 43.810 43.810 43.688 0.122
RESID 90 (D): H 11.450 11.450 7.552 3.898
RESID 91 (R): N 116.950 116.950 121.941 -4.991
RESID 91 (R): HA 4.020 4.020 3.946 0.074
RESID 91 (R): CA 58.830 58.830 59.279 -0.449
RESID 91 (R): CB 30.280 30.280 29.818 0.462
RESID 91 (R): H 8.650 8.650 8.339 0.311
RESID 92 (N): N 120.740 120.740 118.364 2.376
RESID 92 (N): HA 4.380 4.380 4.505 -0.125
RESID 92 (N): CA 56.130 56.130 56.133 -0.003
RESID 92 (N): CB 37.620 37.620 38.494 -0.874
RESID 92 (N): H 8.610 8.610 8.075 0.535
RESID 93 (H): N 121.170 121.170 120.310 0.860
RESID 93 (H): HA 4.190 4.190 4.201 -0.011
RESID 93 (H): CA 59.510 59.510 59.153 0.357
RESID 93 (H): CB 31.380 31.380 29.622 1.758
RESID 93 (H): H 7.430 7.430 8.741 -1.311
RESID 94 (A): N 118.270 118.270 121.290 -3.020
RESID 94 (A): HA 3.740 3.740 3.957 -0.217
RESID 94 (A): CA 55.500 55.500 55.474 0.027
RESID 94 (A): CB 17.970 17.970 18.377 -0.407
RESID 94 (A): H 7.190 7.190 8.028 -0.838
RESID 95 (R): N 117.190 117.190 119.173 -1.983
RESID 95 (R): HA 3.910 3.910 4.064 -0.154
RESID 95 (R): CA 59.500 59.500 59.217 0.283
RESID 95 (R): CB 30.230 30.230 30.035 0.195
RESID 95 (R): H 7.600 7.600 7.632 -0.032
RESID 96 (L): N 120.700 120.700 119.801 0.899
RESID 96 (L): HA 4.080 4.080 3.990 0.090
RESID 96 (L): CA 57.900 57.900 57.776 0.124
RESID 96 (L): CB 41.340 41.340 41.669 -0.329
RESID 96 (L): H 7.990 7.990 8.194 -0.204
RESID 97 (L): N 118.390 118.390 118.700 -0.310
RESID 97 (L): HA 3.910 3.910 3.865 0.045
RESID 97 (L): CA 58.100 58.100 58.144 -0.044
RESID 97 (L): CB 41.890 41.890 41.268 0.622
RESID 97 (L): H 8.210 8.210 8.394 -0.184
RESID 98 (R): N 117.470 117.470 117.893 -0.423
RESID 98 (R): HA 4.480 4.480 4.122 0.358
RESID 98 (R): CA 58.360 58.360 58.989 -0.629
RESID 98 (R): CB 28.740 28.740 29.587 -0.847
RESID 98 (R): H 7.740 7.740 7.834 -0.094
RESID 99 (Q): N 121.400 121.400 118.991 2.409
RESID 99 (Q): HA 4.070 4.070 4.172 -0.102
RESID 99 (Q): CA 58.680 58.680 58.211 0.469
RESID 99 (Q): CB 28.320 28.320 28.176 0.144
RESID 99 (Q): H 8.030 8.030 8.068 -0.038
RESID 100 (L): N 118.940 118.940 116.965 1.975
RESID 100 (L): HA 4.260 4.260 4.195 0.065
RESID 100 (L): CA 55.460 55.460 55.234 0.226
RESID 100 (L): CB 42.240 42.240 42.191 0.049
RESID 100 (L): H 7.780 7.780 7.907 -0.127
RESID 101 (G): N 105.740 105.740 104.531 1.209
RESID 101 (G): CA 45.030 45.030 44.391 0.639
RESID 101 (G): H 7.700 7.700 7.600 0.100
RESID 102 (V): N 122.330 122.330 121.487 0.843
RESID 102 (V): HA 3.630 3.630 4.088 -0.458
RESID 102 (V): CA 63.600 63.600 62.079 1.521
RESID 102 (V): CB 31.490 31.490 33.685 -2.195
RESID 102 (V): H 7.520 7.520 7.886 -0.366
RESID 103 (E): N 128.990 128.990 114.376 14.614
RESID 103 (E): HA 4.170 4.170 4.442 -0.272
RESID 103 (E): CA 56.920 56.920 54.953 1.967
RESID 103 (E): CB 28.950 28.950 32.589 -3.639
RESID 103 (E): H 9.210 9.210 7.991 1.219
RESID 104 (A): N 124.410 124.410 122.638 1.772
RESID 104 (A): HA 3.760 3.760 4.214 -0.454
RESID 104 (A): CA 55.640 55.640 55.109 0.531
RESID 104 (A): CB 18.140 18.140 18.639 -0.499
RESID 104 (A): H 8.500 8.500 8.722 -0.222
RESID 105 (A): N 115.110 115.110 120.342 -5.232
RESID 105 (A): HA 4.130 4.130 4.186 -0.056
RESID 105 (A): CA 54.040 54.040 54.768 -0.728
RESID 105 (A): CB 19.060 19.060 18.507 0.553
RESID 105 (A): H 8.270 8.270 8.403 -0.133
RESID 106 (R): N 115.080 115.080 114.842 0.238
RESID 106 (R): HA 4.460 4.460 4.757 -0.297
RESID 106 (R): CA 56.510 56.510 56.803 -0.293
RESID 106 (R): CB 32.370 32.370 31.928 0.442
RESID 106 (R): H 7.740 7.740 7.694 0.046
RESID 107 (V): N 118.170 118.170 121.639 -3.469
RESID 107 (V): HA 5.070 5.070 4.159 0.911
RESID 107 (V): CA 60.640 60.640 62.308 -1.668
RESID 107 (V): CB 33.600 33.600 32.461 1.139
RESID 107 (V): H 7.290 7.290 8.449 -1.159
RESID 108 (R): N 124.250 124.250 128.315 -4.065
RESID 108 (R): HA 4.620 4.620 4.673 -0.053
RESID 108 (R): CA 51.890 51.890 52.752 -0.862
RESID 108 (R): CB 34.980 34.980 34.207 0.773
RESID 108 (R): H 8.420 8.420 9.244 -0.824
RESID 109 (M): N 119.570 119.570 121.751 -2.181
RESID 109 (M): HA 4.960 4.960 4.849 0.111
RESID 109 (M): CA 53.820 53.820 54.124 -0.304
RESID 109 (M): CB 30.680 30.680 32.281 -1.601
RESID 109 (M): H 8.890 8.890 8.660 0.230
RESID 110 (L): N 128.660 128.660 127.112 1.548
RESID 110 (L): HA 3.960 3.960 4.295 -0.335
RESID 110 (L): CA 59.600 59.600 58.917 0.683
RESID 110 (L): CB 41.080 41.080 41.957 -0.877
RESID 110 (L): H 9.200 9.200 8.739 0.462
RESID 111 (R): N 111.910 111.910 115.999 -4.089
RESID 111 (R): HA 3.950 3.950 4.093 -0.143
RESID 111 (R): CA 59.920 59.920 58.476 1.444
RESID 111 (R): CB 28.500 28.500 29.626 -1.126
RESID 111 (R): H 8.930 8.930 8.649 0.281
RESID 112 (S): N 114.800 114.800 115.724 -0.924
RESID 112 (S): HA 4.290 4.290 4.268 0.022
RESID 112 (S): CA 60.880 60.880 59.722 1.158
RESID 112 (S): CB 63.190 63.190 62.482 0.708
RESID 112 (S): H 7.680 7.680 7.764 -0.084
RESID 113 (F): N 119.260 119.260 117.489 1.771
RESID 113 (F): HA 4.350 4.350 4.495 -0.145
RESID 113 (F): CA 59.930 59.930 58.980 0.951
RESID 113 (F): CB 39.720 39.720 39.693 0.027
RESID 113 (F): H 7.600 7.600 7.582 0.018
RESID 114 (D): N 121.170 121.170 121.627 -0.457
RESID 114 (D): HA 5.020 5.020 4.959 0.061
RESID 114 (D): CA 51.100 51.100 52.246 -1.146
RESID 114 (D): CB 42.510 42.510 41.940 0.570
RESID 114 (D): H 7.430 7.430 7.482 -0.052
RESID 115 (P): HA 4.490 4.490 4.442 0.048
RESID 115 (P): CA 64.350 64.350 64.166 0.184
RESID 115 (P): CB 32.270 32.270 32.178 0.092
RESID 116 (R): N 117.910 117.910 117.357 0.553
RESID 116 (R): HA 4.270 4.270 4.434 -0.164
RESID 116 (R): CA 56.450 56.450 54.349 2.101
RESID 116 (R): CB 29.960 29.960 30.072 -0.112
RESID 116 (R): H 8.580 8.580 8.311 0.269
RESID 117 (S): N 116.130 116.130 116.053 0.077
RESID 117 (S): HA 3.980 3.980 4.293 -0.313
RESID 117 (S): CA 59.790 59.790 58.980 0.810
RESID 117 (S): CB 63.760 63.760 62.528 1.232
RESID 117 (S): H 7.950 7.950 7.318 0.632
RESID 118 (G): N 110.080 110.080 115.050 -4.970
RESID 118 (G): CA 45.370 45.370 46.737 -1.367
RESID 118 (G): H 8.150 8.150 8.462 -0.312
RESID 119 (T): HA 4.020 4.020 4.521 -0.501
RESID 119 (T): CA 63.290 63.290 60.421 2.869
RESID 119 (T): CB 69.140 69.140 71.016 -1.876
RESID 120 (H): HA 4.570 4.570 4.520 0.050
RESID 120 (H): CA 56.010 56.010 56.003 0.007
RESID 120 (H): CB 30.990 30.990 30.287 0.703
RESID 121 (A): N 125.880 125.880 124.128 1.752
RESID 121 (A): HA 4.340 4.340 4.238 0.102
RESID 121 (A): CA 51.510 51.510 52.281 -0.771
RESID 121 (A): CB 18.600 18.600 20.048 -1.448
RESID 121 (A): H 7.980 7.980 8.397 -0.417
RESID 122 (L): N 119.810 119.810 119.919 -0.109
RESID 122 (L): HA 4.280 4.280 4.548 -0.268
RESID 122 (L): CA 54.490 54.490 55.467 -0.977
RESID 122 (L): CB 43.700 43.700 43.731 -0.031
RESID 122 (L): H 7.810 7.810 8.406 -0.596
RESID 123 (D): N 119.050 119.050 116.935 2.115
RESID 123 (D): HA 4.570 4.570 4.649 -0.079
RESID 123 (D): CA 55.320 55.320 53.526 1.794
RESID 123 (D): CB 42.670 42.670 43.243 -0.573
RESID 123 (D): H 8.270 8.270 7.491 0.779
RESID 124 (V): N 121.970 121.970 122.611 -0.641
RESID 124 (V): HA 4.260 4.260 4.301 -0.041
RESID 124 (V): CA 62.310 62.310 60.929 1.381
RESID 124 (V): CB 30.780 30.780 33.696 -2.916
RESID 124 (V): H 7.930 7.930 8.127 -0.197
RESID 125 (E): N 129.490 129.490 125.854 3.636
RESID 125 (E): HA 4.080 4.080 4.206 -0.126
RESID 125 (E): CA 57.010 57.010 56.192 0.818
RESID 125 (E): CB 29.800 29.800 30.297 -0.497
RESID 125 (E): H 9.100 9.100 8.454 0.646
RESID 126 (D): N 122.300 122.300 118.154 4.146
RESID 126 (D): HA 4.110 4.110 4.783 -0.673
RESID 126 (D): CA 51.720 51.720 51.862 -0.142
RESID 126 (D): CB 42.520 42.520 41.363 1.157
RESID 126 (D): H 8.630 8.630 8.182 0.448
RESID 127 (P): HA 4.550 4.550 4.286 0.264
RESID 127 (P): CA 62.600 62.600 63.439 -0.839
RESID 127 (P): CB 30.980 30.980 32.088 -1.108
RESID 128 (Y): N 122.380 122.380 122.475 -0.095
RESID 128 (Y): HA 3.800 3.800 4.265 -0.465
RESID 128 (Y): CA 63.120 63.120 60.289 2.831
RESID 128 (Y): CB 39.390 39.390 39.859 -0.469
RESID 128 (Y): H 8.670 8.670 9.434 -0.764
RESID 129 (Y): N 116.300 116.300 112.287 4.013
RESID 129 (Y): HA 4.490 4.490 4.846 -0.356
RESID 129 (Y): CA 58.480 58.480 56.516 1.964
RESID 129 (Y): CB 36.660 36.660 39.230 -2.570
RESID 129 (Y): H 8.680 8.680 7.721 0.959
RESID 130 (G): N 110.870 110.870 110.915 -0.045
RESID 130 (G): CA 44.080 44.080 44.976 -0.896
RESID 130 (G): H 8.060 8.060 8.335 -0.275
RESID 131 (D): N 121.590 121.590 119.737 1.853
RESID 131 (D): HA 5.070 5.070 4.674 0.396
RESID 131 (D): CA 52.000 52.000 51.774 0.226
RESID 131 (D): CB 43.600 43.600 43.023 0.577
RESID 131 (D): H 9.290 9.290 8.176 1.114
RESID 132 (H): HA 4.110 4.110 4.303 -0.193
RESID 132 (H): CA 61.570 61.570 59.781 1.789
RESID 132 (H): CB 30.480 30.480 30.253 0.227
RESID 133 (S): N 115.370 115.370 115.715 -0.345
RESID 133 (S): HA 4.180 4.180 4.225 -0.045
RESID 133 (S): CA 62.070 62.070 62.666 -0.596
RESID 133 (S): CB 62.160 62.160 62.432 -0.272
RESID 133 (S): H 8.420 8.420 8.145 0.275
RESID 134 (D): N 123.360 123.360 122.011 1.349
RESID 134 (D): HA 4.530 4.530 4.361 0.169
RESID 134 (D): CA 58.040 58.040 57.385 0.655
RESID 134 (D): CB 40.810 40.810 39.997 0.813
RESID 134 (D): H 7.980 7.980 8.537 -0.557
RESID 135 (F): N 118.940 118.940 118.373 0.567
RESID 135 (F): HA 3.800 3.800 4.259 -0.459
RESID 135 (F): CA 62.820 62.820 59.413 3.406
RESID 135 (F): CB 39.350 39.350 38.115 1.234
RESID 135 (F): H 7.850 7.850 7.228 0.622
RESID 136 (E): N 121.410 121.410 118.074 3.336
RESID 136 (E): HA 4.180 4.180 4.182 -0.002
RESID 136 (E): CA 59.500 59.500 58.839 0.661
RESID 136 (E): CB 28.990 28.990 29.338 -0.348
RESID 136 (E): H 8.150 8.150 8.064 0.086
RESID 137 (E): N 121.530 121.530 121.685 -0.155
RESID 137 (E): HA 4.290 4.290 4.160 0.130
RESID 137 (E): CA 59.400 59.400 59.288 0.113
RESID 137 (E): CB 28.890 28.890 29.160 -0.270
RESID 137 (E): H 7.870 7.870 8.379 -0.509
RESID 138 (V): N 119.930 119.930 119.913 0.017
RESID 138 (V): HA 3.480 3.480 3.629 -0.149
RESID 138 (V): CA 67.080 67.080 66.279 0.801
RESID 138 (V): CB 31.350 31.350 31.607 -0.257
RESID 138 (V): H 7.770 7.770 7.648 0.122
RESID 139 (F): N 119.130 119.130 120.898 -1.768
RESID 139 (F): HA 3.560 3.560 3.988 -0.428
RESID 139 (F): CA 62.680 62.680 61.748 0.932
RESID 139 (F): CB 39.170 39.170 38.814 0.356
RESID 139 (F): H 8.050 8.050 7.881 0.169
RESID 140 (A): N 121.040 121.040 121.846 -0.806
RESID 140 (A): HA 3.990 3.990 4.366 -0.376
RESID 140 (A): CA 55.120 55.120 54.736 0.384
RESID 140 (A): CB 18.300 18.300 18.495 -0.196
RESID 140 (A): H 8.010 8.010 8.050 -0.040
RESID 141 (V): N 118.550 118.550 118.946 -0.396
RESID 141 (V): HA 3.810 3.810 3.592 0.218
RESID 141 (V): CA 65.600 65.600 66.439 -0.839
RESID 141 (V): CB 31.450 31.450 31.112 0.338
RESID 141 (V): H 8.300 8.300 7.943 0.357
RESID 142 (I): N 121.410 121.410 119.670 1.740
RESID 142 (I): HA 3.390 3.390 3.474 -0.084
RESID 142 (I): CA 66.050 66.050 65.503 0.547
RESID 142 (I): CB 37.310 37.310 37.756 -0.446
RESID 142 (I): H 8.150 8.150 8.356 -0.206
RESID 143 (E): N 119.630 119.630 119.356 0.274
RESID 143 (E): HA 3.540 3.540 3.782 -0.242
RESID 143 (E): CA 59.760 59.760 59.199 0.561
RESID 143 (E): CB 29.730 29.730 28.982 0.748
RESID 143 (E): H 8.640 8.640 8.153 0.487
RESID 144 (S): N 110.920 110.920 113.930 -3.010
RESID 144 (S): HA 4.230 4.230 4.244 -0.014
RESID 144 (S): CA 60.810 60.810 60.607 0.203
RESID 144 (S): CB 63.610 63.610 63.494 0.116
RESID 144 (S): H 7.640 7.640 7.863 -0.223
RESID 145 (A): N 123.110 123.110 124.521 -1.411
RESID 145 (A): HA 4.120 4.120 4.348 -0.228
RESID 145 (A): CA 53.400 53.400 54.076 -0.676
RESID 145 (A): CB 20.880 20.880 18.388 2.492
RESID 145 (A): H 7.500 7.500 7.628 -0.128
RESID 146 (L): N 114.220 114.220 119.914 -5.694
RESID 146 (L): HA 3.940 3.940 3.861 0.079
RESID 146 (L): CA 59.050 59.050 59.595 -0.545
RESID 146 (L): CB 39.460 39.460 39.407 0.052
RESID 146 (L): H 7.410 7.410 8.269 -0.859
RESID 147 (P): HA 4.450 4.450 4.942 -0.492
RESID 147 (P): CA 67.840 67.840 64.688 3.152
RESID 147 (P): CB 31.220 31.220 31.342 -0.122
RESID 148 (G): N 102.590 102.590 106.346 -3.756
RESID 148 (G): CA 47.260 47.260 45.333 1.927
RESID 148 (G): H 7.960 7.960 7.796 0.164
RESID 149 (L): N 128.060 128.060 124.188 3.872
RESID 149 (L): HA 3.630 3.630 3.060 0.570
RESID 149 (L): CA 57.350 57.350 57.316 0.034
RESID 149 (L): CB 41.200 41.200 41.388 -0.188
RESID 149 (L): H 7.620 7.620 8.380 -0.760
RESID 150 (H): N 120.730 120.730 117.881 2.849
RESID 150 (H): HA 4.170 4.170 4.027 0.143
RESID 150 (H): CA 62.380 62.380 59.695 2.685
RESID 150 (H): CB 30.510 30.510 28.845 1.665
RESID 150 (H): H 8.430 8.430 8.364 0.066
RESID 151 (D): N 118.170 118.170 120.259 -2.089
RESID 151 (D): HA 4.420 4.420 4.029 0.391
RESID 151 (D): CA 57.810 57.810 58.066 -0.256
RESID 151 (D): CB 40.030 40.030 40.330 -0.300
RESID 151 (D): H 7.820 7.820 7.617 0.203
RESID 152 (W): N 122.780 122.780 122.048 0.732
RESID 152 (W): HA 4.110 4.110 4.592 -0.482
RESID 152 (W): CA 62.610 62.610 60.990 1.620
RESID 152 (W): CB 29.790 29.790 30.192 -0.402
RESID 152 (W): H 7.900 7.900 7.603 0.297
RESID 153 (V): N 119.460 119.460 117.085 2.375
RESID 153 (V): HA 3.350 3.350 3.797 -0.447
RESID 153 (V): CA 66.980 66.980 66.425 0.555
RESID 153 (V): CB 31.900 31.900 31.587 0.312
RESID 153 (V): H 8.560 8.560 8.740 -0.180
RESID 154 (D): N 120.500 120.500 121.483 -0.983
RESID 154 (D): HA 4.200 4.200 4.312 -0.112
RESID 154 (D): CA 57.570 57.570 58.305 -0.735
RESID 154 (D): CB 39.860 39.860 40.788 -0.928
RESID 154 (D): H 8.530 8.530 8.590 -0.060
RESID 155 (E): N 120.090 120.090 119.556 0.534
RESID 155 (E): HA 3.930 3.930 3.899 0.031
RESID 155 (E): CA 59.160 59.160 59.258 -0.098
RESID 155 (E): CB 29.290 29.290 29.282 0.008
RESID 155 (E): H 7.870 7.870 8.366 -0.496
RESID 156 (R): N 119.230 119.230 119.123 0.107
RESID 156 (R): HA 3.810 3.810 3.992 -0.182
RESID 156 (R): CA 56.990 56.990 57.093 -0.102
RESID 156 (R): CB 29.110 29.110 29.254 -0.144
RESID 156 (R): H 7.660 7.660 8.016 -0.356
RESID 157 (L): N 118.790 118.790 117.207 1.583
RESID 157 (L): HA 4.100 4.100 4.085 0.015
RESID 157 (L): CA 56.680 56.680 57.551 -0.871
RESID 157 (L): CB 41.690 41.690 40.876 0.814
RESID 157 (L): H 8.470 8.470 8.305 0.165
RESID 158 (A): N 120.760 120.760 120.983 -0.223
RESID 158 (A): HA 4.190 4.190 4.186 0.004
RESID 158 (A): CA 53.280 53.280 54.324 -1.044
RESID 158 (A): CB 18.390 18.390 19.184 -0.794
RESID 158 (A): H 7.490 7.490 7.755 -0.265
RESID 159 (R): N 117.810 117.810 114.959 2.851
RESID 159 (R): HA 4.210 4.210 4.190 0.020
RESID 159 (R): CA 56.780 56.780 56.522 0.258
RESID 159 (R): CB 30.530 30.530 30.006 0.524
RESID 159 (R): H 7.650 7.650 7.806 -0.156
RESID 160 (N): N 118.560 118.560 121.306 -2.746
RESID 160 (N): HA 4.740 4.740 4.649 0.091
RESID 160 (N): CA 53.250 53.250 51.572 1.678
RESID 160 (N): CB 39.170 39.170 37.474 1.696
RESID 160 (N): H 8.100 8.100 8.275 -0.175
RESID 161 (G): N 108.900 108.900 108.434 0.466
RESID 161 (G): CA 44.730 44.730 43.358 1.372
RESID 161 (G): H 7.980 7.980 7.715 0.265
RESID 162 (P): HA 4.460 4.460 4.584 -0.124
RESID 162 (P): CA 63.450 63.450 63.469 -0.019
RESID 162 (P): CB 32.200 32.200 31.186 1.014
N HA C CA CB H
RESID 2 (S): 2.500 -0.288 ----- 1.315 -1.250 0.110
RESID 3 (D): 1.459 0.040 ----- -0.088 0.105 -0.100
RESID 4 (P): ----- -0.093 ----- 0.097 -0.723 -----
RESID 5 (L): 3.475 0.012 ----- 0.018 0.807 -0.175
RESID 6 (H): 9.435 1.072 ----- -2.394 1.181 1.443
RESID 7 (V): 1.741 -0.509 ----- -0.352 3.071 -0.270
RESID 8 (T): -1.287 0.490 ----- -0.435 1.010 -1.036
RESID 9 (F): -2.700 0.151 ----- 0.192 3.365 0.070
RESID 10 (V): -1.519 0.120 ----- -0.922 1.858 -0.474
RESID 11 (C): -2.250 -1.070 ----- 1.069 -1.451 -1.001
RESID 12 (T): ----- 0.854 ----- 1.855 1.413 -----
RESID 13 (G): ----- ----- ----- -0.119 ----- -----
RESID 14 (N): 3.053 -0.423 ----- 0.758 2.541 0.634
RESID 15 (I): -9.355 0.077 ----- 2.205 4.238 -0.758
RESID 16 (C): -1.232 -0.225 ----- 1.789 0.481 0.015
RESID 18 (S): 7.388 -0.336 ----- -0.516 3.685 2.860
RESID 19 (P): ----- -0.129 ----- 0.097 -2.144 -----
RESID 20 (M): -5.741 -0.152 ----- 0.453 0.916 -1.122
RESID 21 (A): -1.882 -0.402 ----- 0.680 -1.192 -0.912
RESID 22 (E): -3.240 -0.418 ----- -0.203 -0.022 0.077
RESID 23 (K): -2.276 -0.119 ----- -0.391 -1.542 0.644
RESID 24 (M): -3.878 0.241 ----- -0.889 3.316 0.180
RESID 25 (F): 3.230 -0.084 ----- 0.005 2.005 0.800
RESID 26 (A): -4.962 0.163 ----- 0.846 0.532 1.550
RESID 27 (Q): -0.708 0.007 ----- 0.736 0.432 -0.132
RESID 28 (Q): -2.274 0.152 ----- 0.432 -0.731 0.669
RESID 29 (L): -0.335 -0.063 ----- 0.098 0.382 -0.055
RESID 30 (R): 2.889 -0.091 ----- 0.700 0.209 -0.044
RESID 31 (H): 0.979 0.134 ----- -0.612 0.483 0.130
RESID 32 (R): -1.596 0.154 ----- -0.037 -0.215 -0.205
RESID 33 (G): -1.858 ----- ----- 0.952 ----- -0.510
RESID 34 (L): 2.555 -0.163 ----- 0.353 0.794 -0.644
RESID 35 (G): -0.322 ----- ----- -0.537 ----- 1.101
RESID 36 (D): -3.912 0.146 ----- -0.742 0.397 -0.024
RESID 37 (A): 2.673 0.037 ----- -0.203 0.696 -0.279
RESID 38 (V): -1.668 0.274 ----- -0.202 0.211 -0.723
RESID 39 (R): 1.579 0.001 ----- 1.252 1.117 1.607
RESID 40 (V): 3.074 0.742 ----- -0.399 -0.660 0.130
RESID 41 (T): -0.872 0.045 ----- 0.520 2.214 -0.168
RESID 42 (S): -3.344 0.914 ----- 0.176 -0.463 -0.580
RESID 43 (A): -0.303 -0.868 ----- -0.558 -1.011 -0.341
RESID 44 (G): -1.802 ----- ----- -1.614 ----- 0.406
RESID 45 (T): -2.935 -0.101 ----- 0.085 -1.094 1.073
RESID 46 (G): 2.099 ----- ----- -0.023 ----- 0.515
RESID 47 (N): -3.809 0.142 ----- -2.469 1.900 0.050
RESID 48 (W): -3.891 -0.514 ----- 0.329 -0.489 -1.716
RESID 49 (H): -3.498 0.025 ----- -1.593 0.791 0.417
RESID 50 (V): -1.168 -0.472 ----- 1.109 -0.434 -0.695
RESID 51 (G): -0.372 ----- ----- -0.502 ----- -0.196
RESID 52 (S): 0.669 -0.151 ----- 1.615 -0.436 0.310
RESID 53 (C): 0.707 -0.200 ----- 1.417 -3.033 -0.298
RESID 54 (A): -5.435 -0.101 ----- 0.162 -2.811 -0.099
RESID 55 (D): 1.538 0.005 ----- 0.899 5.261 0.263
RESID 56 (E): 4.014 0.263 ----- 0.069 0.498 0.397
RESID 57 (R): 1.908 -0.079 ----- 0.064 -1.047 1.290
RESID 58 (A): -0.897 0.082 ----- 0.351 0.348 -0.857
RESID 59 (A): -2.524 -0.076 ----- -0.180 -0.286 -0.043
RESID 60 (G): -2.736 ----- ----- 0.070 ----- -0.139
RESID 61 (V): 2.723 0.159 ----- 1.092 0.473 -0.461
RESID 62 (L): -0.742 -0.277 ----- 0.625 0.081 -0.306
RESID 63 (R): 0.027 -0.122 ----- 0.541 0.766 0.062
RESID 64 (A): 0.887 -0.071 ----- 0.409 -0.208 0.056
RESID 65 (H): -2.251 -0.045 ----- -0.582 0.384 -0.422
RESID 66 (G): 0.107 ----- ----- 1.064 ----- 0.253
RESID 67 (Y): -0.700 0.063 ----- 0.516 0.766 0.008
RESID 68 (P): ----- -0.031 ----- -0.094 0.054 -----
RESID 69 (T): -5.660 -0.112 ----- 0.501 0.765 -0.124
RESID 70 (D): 0.071 -0.029 ----- 0.315 -0.162 0.022
RESID 71 (H): -2.257 -0.062 ----- 1.225 2.923 -0.184
RESID 72 (R): -0.351 -0.813 ----- 0.121 0.100 -0.877
RESID 73 (A): -1.096 -0.124 ----- -0.008 -1.314 0.865
RESID 74 (A): 0.592 -0.031 ----- 0.335 1.542 -0.140
RESID 75 (Q): 3.500 0.124 ----- -0.628 -1.388 0.492
RESID 76 (V): 1.845 -0.302 ----- -0.396 2.063 0.418
RESID 77 (G): 5.916 ----- ----- -0.362 ----- 2.939
RESID 78 (T): -0.431 -0.251 ----- -1.213 -0.059 0.115
RESID 79 (E): 0.602 0.024 ----- 0.325 0.137 0.292
RESID 80 (H): 1.461 -0.302 ----- 1.511 0.655 -0.447
RESID 81 (L): -6.003 -0.185 ----- -0.133 -0.743 -0.320
RESID 82 (A): 0.123 0.081 ----- -0.539 0.662 -0.375
RESID 83 (A): 0.561 -0.375 ----- 1.629 -2.210 0.003
RESID 84 (D): -1.544 -0.283 ----- 1.463 0.906 -0.019
RESID 85 (L): -4.397 -0.682 ----- 0.923 0.427 -0.965
RESID 86 (L): 0.557 -0.283 ----- 1.599 -0.462 -0.392
RESID 87 (V): -4.490 -0.284 ----- -2.016 -0.973 -0.065
RESID 88 (A): -1.390 -0.301 ----- -0.771 -0.075 -0.580
RESID 89 (L): 8.714 -0.259 ----- 0.729 -3.669 -0.186
RESID 90 (D): 10.948 -0.401 ----- 0.407 0.122 3.898
RESID 91 (R): -4.991 0.074 ----- -0.449 0.462 0.311
RESID 92 (N): 2.376 -0.125 ----- -0.003 -0.874 0.535
RESID 93 (H): 0.860 -0.011 ----- 0.357 1.758 -1.311
RESID 94 (A): -3.020 -0.217 ----- 0.027 -0.407 -0.838
RESID 95 (R): -1.983 -0.154 ----- 0.283 0.195 -0.032
RESID 96 (L): 0.899 0.090 ----- 0.124 -0.329 -0.204
RESID 97 (L): -0.310 0.045 ----- -0.044 0.622 -0.184
RESID 98 (R): -0.423 0.358 ----- -0.629 -0.847 -0.094
RESID 99 (Q): 2.409 -0.102 ----- 0.469 0.144 -0.038
RESID 100 (L): 1.975 0.065 ----- 0.226 0.049 -0.127
RESID 101 (G): 1.209 ----- ----- 0.639 ----- 0.100
RESID 102 (V): 0.843 -0.458 ----- 1.521 -2.195 -0.366
RESID 103 (E): 14.614 -0.272 ----- 1.967 -3.639 1.219
RESID 104 (A): 1.772 -0.454 ----- 0.531 -0.499 -0.222
RESID 105 (A): -5.232 -0.056 ----- -0.728 0.553 -0.133
RESID 106 (R): 0.238 -0.297 ----- -0.293 0.442 0.046
RESID 107 (V): -3.469 0.911 ----- -1.668 1.139 -1.159
RESID 108 (R): -4.065 -0.053 ----- -0.862 0.773 -0.824
RESID 109 (M): -2.181 0.111 ----- -0.304 -1.601 0.230
RESID 110 (L): 1.548 -0.335 ----- 0.683 -0.877 0.462
RESID 111 (R): -4.089 -0.143 ----- 1.444 -1.126 0.281
RESID 112 (S): -0.924 0.022 ----- 1.158 0.708 -0.084
RESID 113 (F): 1.771 -0.145 ----- 0.951 0.027 0.018
RESID 114 (D): -0.457 0.061 ----- -1.146 0.570 -0.052
RESID 115 (P): ----- 0.048 ----- 0.184 0.092 -----
RESID 116 (R): 0.553 -0.164 ----- 2.101 -0.112 0.269
RESID 117 (S): 0.077 -0.313 ----- 0.810 1.232 0.632
RESID 118 (G): -4.970 ----- ----- -1.367 ----- -0.312
RESID 119 (T): ----- -0.501 ----- 2.869 -1.876 -----
RESID 120 (H): ----- 0.050 ----- 0.007 0.703 -----
RESID 121 (A): 1.752 0.102 ----- -0.771 -1.448 -0.417
RESID 122 (L): -0.109 -0.268 ----- -0.977 -0.031 -0.596
RESID 123 (D): 2.115 -0.079 ----- 1.794 -0.573 0.779
RESID 124 (V): -0.641 -0.041 ----- 1.381 -2.916 -0.197
RESID 125 (E): 3.636 -0.126 ----- 0.818 -0.497 0.646
RESID 126 (D): 4.146 -0.673 ----- -0.142 1.157 0.448
RESID 127 (P): ----- 0.264 ----- -0.839 -1.108 -----
RESID 128 (Y): -0.095 -0.465 ----- 2.831 -0.469 -0.764
RESID 129 (Y): 4.013 -0.356 ----- 1.964 -2.570 0.959
RESID 130 (G): -0.045 ----- ----- -0.896 ----- -0.275
RESID 131 (D): 1.853 0.396 ----- 0.226 0.577 1.114
RESID 132 (H): ----- -0.193 ----- 1.789 0.227 -----
RESID 133 (S): -0.345 -0.045 ----- -0.596 -0.272 0.275
RESID 134 (D): 1.349 0.169 ----- 0.655 0.813 -0.557
RESID 135 (F): 0.567 -0.459 ----- 3.406 1.234 0.622
RESID 136 (E): 3.336 -0.002 ----- 0.661 -0.348 0.086
RESID 137 (E): -0.155 0.130 ----- 0.113 -0.270 -0.509
RESID 138 (V): 0.017 -0.149 ----- 0.801 -0.257 0.122
RESID 139 (F): -1.768 -0.428 ----- 0.932 0.356 0.169
RESID 140 (A): -0.806 -0.376 ----- 0.384 -0.196 -0.040
RESID 141 (V): -0.396 0.218 ----- -0.839 0.338 0.357
RESID 142 (I): 1.740 -0.084 ----- 0.547 -0.446 -0.206
RESID 143 (E): 0.274 -0.242 ----- 0.561 0.748 0.487
RESID 144 (S): -3.010 -0.014 ----- 0.203 0.116 -0.223
RESID 145 (A): -1.411 -0.228 ----- -0.676 2.492 -0.128
RESID 146 (L): -5.694 0.079 ----- -0.545 0.052 -0.859
RESID 147 (P): ----- -0.492 ----- 3.152 -0.122 -----
RESID 148 (G): -3.756 ----- ----- 1.927 ----- 0.164
RESID 149 (L): 3.872 0.570 ----- 0.034 -0.188 -0.760
RESID 150 (H): 2.849 0.143 ----- 2.685 1.665 0.066
RESID 151 (D): -2.089 0.391 ----- -0.256 -0.300 0.203
RESID 152 (W): 0.732 -0.482 ----- 1.620 -0.402 0.297
RESID 153 (V): 2.375 -0.447 ----- 0.555 0.312 -0.180
RESID 154 (D): -0.983 -0.112 ----- -0.735 -0.928 -0.060
RESID 155 (E): 0.534 0.031 ----- -0.098 0.008 -0.496
RESID 156 (R): 0.107 -0.182 ----- -0.102 -0.144 -0.356
RESID 157 (L): 1.583 0.015 ----- -0.871 0.814 0.165
RESID 158 (A): -0.223 0.004 ----- -1.044 -0.794 -0.265
RESID 159 (R): 2.851 0.020 ----- 0.258 0.524 -0.156
RESID 160 (N): -2.746 0.091 ----- 1.678 1.696 -0.175
RESID 161 (G): 0.466 ----- ----- 1.372 ----- 0.265
RESID 162 (P): ----- -0.124 ----- -0.019 1.014 -----
DATA CS_STAT_INFO N RMS: 3.220 ppm Count: 149 Average Difference: 0.086 +/- 3.230 ppm
DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 175 Average Difference: 0.046 +/- 0.369 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 161 Average Difference: -0.294 +/- 1.013 ppm
DATA CS_STAT_INFO CB RMS: 1.379 ppm Count: 147 Average Difference: -0.146 +/- 1.376 ppm
DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 149 Average Difference: -0.032 +/- 0.724 ppm
############################################################################
For conformer 17:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 120.395 -0.545
RESID 1 (M): HA 4.500 4.500 4.287 0.213
RESID 1 (M): CA 55.450 55.450 55.128 0.322
RESID 1 (M): CB 33.170 33.170 32.357 0.813
RESID 1 (M): H 8.140 8.140 8.184 -0.044
RESID 2 (S): N 117.000 117.000 117.038 -0.038
RESID 2 (S): HA 4.430 4.430 4.602 -0.172
RESID 2 (S): CA 58.320 58.320 57.795 0.525
RESID 2 (S): CB 63.990 63.990 63.601 0.389
RESID 2 (S): H 8.340 8.340 7.894 0.446
RESID 3 (D): N 123.200 123.200 126.036 -2.836
RESID 3 (D): HA 4.860 4.860 4.701 0.159
RESID 3 (D): CA 52.880 52.880 52.441 0.439
RESID 3 (D): CB 40.800 40.800 40.263 0.537
RESID 3 (D): H 8.260 8.260 8.465 -0.205
RESID 4 (P): HA 4.400 4.400 4.450 -0.050
RESID 4 (P): CA 62.820 62.820 62.693 0.127
RESID 4 (P): CB 31.910 31.910 32.666 -0.756
RESID 5 (L): N 123.160 123.160 120.794 2.366
RESID 5 (L): HA 4.390 4.390 4.427 -0.037
RESID 5 (L): CA 55.280 55.280 55.008 0.272
RESID 5 (L): CB 44.350 44.350 43.831 0.519
RESID 5 (L): H 7.670 7.670 8.301 -0.631
RESID 6 (H): N 127.160 127.160 118.351 8.809
RESID 6 (H): HA 6.030 6.030 5.086 0.944
RESID 6 (H): CA 52.900 52.900 54.885 -1.985
RESID 6 (H): CB 32.130 32.130 30.882 1.248
RESID 6 (H): H 10.080 10.080 8.690 1.390
RESID 7 (V): N 128.620 128.620 127.257 1.363
RESID 7 (V): HA 4.500 4.500 4.897 -0.397
RESID 7 (V): CA 60.800 60.800 60.791 0.009
RESID 7 (V): CB 34.800 34.800 31.391 3.409
RESID 7 (V): H 8.930 8.930 8.443 0.487
RESID 8 (T): N 121.530 121.530 123.815 -2.285
RESID 8 (T): HA 5.270 5.270 4.598 0.672
RESID 8 (T): CA 58.520 58.520 59.381 -0.861
RESID 8 (T): CB 70.750 70.750 69.488 1.262
RESID 8 (T): H 7.970 7.970 8.967 -0.997
RESID 9 (F): N 125.360 125.360 128.729 -3.369
RESID 9 (F): HA 5.210 5.210 5.009 0.201
RESID 9 (F): CA 56.310 56.310 55.821 0.489
RESID 9 (F): CB 42.830 42.830 39.131 3.699
RESID 9 (F): H 8.180 8.180 8.214 -0.034
RESID 10 (V): N 121.120 121.120 123.424 -2.304
RESID 10 (V): HA 5.360 5.360 5.195 0.165
RESID 10 (V): CA 60.420 60.420 61.030 -0.610
RESID 10 (V): CB 35.550 35.550 32.983 2.567
RESID 10 (V): H 8.710 8.710 9.249 -0.539
RESID 11 (C): N 123.270 123.270 126.920 -3.650
RESID 11 (C): HA 3.260 3.260 4.780 -1.520
RESID 11 (C): CA 57.630 57.630 56.487 1.143
RESID 11 (C): CB 30.350 30.350 31.484 -1.134
RESID 11 (C): H 7.940 7.940 8.667 -0.727
RESID 12 (T): HA 5.010 5.010 3.941 1.069
RESID 12 (T): CA 64.870 64.870 65.000 -0.130
RESID 12 (T): CB 69.180 69.180 68.543 0.636
RESID 13 (G): CA 44.960 44.960 43.517 1.443
RESID 14 (N): N 119.960 119.960 120.860 -0.900
RESID 14 (N): HA 3.930 3.930 4.514 -0.584
RESID 14 (N): CA 54.870 54.870 54.287 0.583
RESID 14 (N): CB 40.670 40.670 38.064 2.606
RESID 14 (N): H 9.280 9.280 8.287 0.993
RESID 15 (I): N 101.060 101.060 110.380 -9.320
RESID 15 (I): HA 4.680 4.680 4.777 -0.097
RESID 15 (I): CA 62.790 62.790 60.978 1.812
RESID 15 (I): CB 42.140 42.140 39.094 3.046
RESID 15 (I): H 7.100 7.100 7.443 -0.343
RESID 16 (C): N 116.020 116.020 121.587 -5.567
RESID 16 (C): HA 4.940 4.940 4.679 0.261
RESID 16 (C): CA 60.060 60.060 60.948 -0.888
RESID 16 (C): CB 28.950 28.950 28.207 0.743
RESID 16 (C): H 7.700 7.700 8.424 -0.724
RESID 18 (S): N 122.340 122.340 115.025 7.315
RESID 18 (S): HA 3.810 3.810 4.206 -0.396
RESID 18 (S): CA 62.710 62.710 63.629 -0.919
RESID 18 (S): CB 64.860 64.860 61.306 3.554
RESID 18 (S): H 11.420 11.420 8.242 3.178
RESID 19 (P): HA 3.970 3.970 4.306 -0.336
RESID 19 (P): CA 65.030 65.030 64.950 0.080
RESID 19 (P): CB 28.690 28.690 30.884 -2.194
RESID 20 (M): N 112.430 112.430 119.196 -6.766
RESID 20 (M): HA 3.730 3.730 3.980 -0.250
RESID 20 (M): CA 60.160 60.160 58.191 1.969
RESID 20 (M): CB 33.040 33.040 31.393 1.647
RESID 20 (M): H 6.310 6.310 7.510 -1.200
RESID 21 (A): N 117.800 117.800 119.562 -1.762
RESID 21 (A): HA 3.400 3.400 3.872 -0.472
RESID 21 (A): CA 54.990 54.990 54.293 0.697
RESID 21 (A): CB 16.490 16.490 17.598 -1.108
RESID 21 (A): H 6.550 6.550 7.416 -0.866
RESID 22 (E): N 115.520 115.520 118.615 -3.095
RESID 22 (E): HA 3.680 3.680 4.080 -0.400
RESID 22 (E): CA 59.550 59.550 59.700 -0.150
RESID 22 (E): CB 29.790 29.790 29.747 0.043
RESID 22 (E): H 7.800 7.800 7.582 0.218
RESID 23 (K): N 114.220 114.220 116.175 -1.955
RESID 23 (K): HA 4.000 4.000 4.127 -0.127
RESID 23 (K): CA 57.760 57.760 57.946 -0.186
RESID 23 (K): CB 30.800 30.800 32.358 -1.558
RESID 23 (K): H 8.040 8.040 7.438 0.602
RESID 24 (M): N 115.250 115.250 119.602 -4.352
RESID 24 (M): HA 3.950 3.950 3.391 0.559
RESID 24 (M): CA 57.980 57.980 58.967 -0.987
RESID 24 (M): CB 35.500 35.500 32.520 2.980
RESID 24 (M): H 7.610 7.610 7.405 0.205
RESID 25 (F): N 119.090 119.090 116.477 2.613
RESID 25 (F): HA 4.340 4.340 4.639 -0.299
RESID 25 (F): CA 60.030 60.030 59.900 0.130
RESID 25 (F): CB 39.460 39.460 37.537 1.923
RESID 25 (F): H 8.560 8.560 7.730 0.830
RESID 26 (A): N 117.830 117.830 122.269 -4.439
RESID 26 (A): HA 3.930 3.930 3.559 0.371
RESID 26 (A): CA 56.060 56.060 55.033 1.027
RESID 26 (A): CB 18.410 18.410 17.715 0.695
RESID 26 (A): H 8.800 8.800 7.062 1.738
RESID 27 (Q): N 117.550 117.550 118.357 -0.807
RESID 27 (Q): HA 4.050 4.050 3.921 0.129
RESID 27 (Q): CA 59.610 59.610 58.805 0.805
RESID 27 (Q): CB 28.450 28.450 27.794 0.656
RESID 27 (Q): H 7.690 7.690 7.704 -0.014
RESID 28 (Q): N 117.530 117.530 119.788 -2.258
RESID 28 (Q): HA 4.140 4.140 4.040 0.100
RESID 28 (Q): CA 59.180 59.180 58.734 0.446
RESID 28 (Q): CB 28.110 28.110 28.857 -0.747
RESID 28 (Q): H 8.210 8.210 7.495 0.715
RESID 29 (L): N 119.330 119.330 119.468 -0.138
RESID 29 (L): HA 3.930 3.930 4.030 -0.100
RESID 29 (L): CA 58.080 58.080 57.912 0.168
RESID 29 (L): CB 41.900 41.900 41.500 0.400
RESID 29 (L): H 8.540 8.540 8.340 0.200
RESID 30 (R): N 120.880 120.880 118.268 2.612
RESID 30 (R): HA 3.970 3.970 4.087 -0.117
RESID 30 (R): CA 59.790 59.790 59.158 0.632
RESID 30 (R): CB 29.520 29.520 29.326 0.194
RESID 30 (R): H 8.050 8.050 8.091 -0.041
RESID 31 (H): N 119.770 119.770 118.442 1.328
RESID 31 (H): HA 4.550 4.550 4.431 0.119
RESID 31 (H): CA 58.080 58.080 58.258 -0.178
RESID 31 (H): CB 30.710 30.710 30.281 0.429
RESID 31 (H): H 8.440 8.440 8.523 -0.083
RESID 32 (R): N 115.430 115.430 117.532 -2.102
RESID 32 (R): HA 4.590 4.590 4.485 0.105
RESID 32 (R): CA 55.970 55.970 56.230 -0.260
RESID 32 (R): CB 31.220 31.220 31.885 -0.665
RESID 32 (R): H 7.500 7.500 7.859 -0.359
RESID 33 (G): N 106.730 106.730 109.082 -2.352
RESID 33 (G): CA 46.200 46.200 45.057 1.143
RESID 33 (G): H 7.750 7.750 8.368 -0.618
RESID 34 (L): N 119.980 119.980 117.540 2.440
RESID 34 (L): HA 4.680 4.680 4.866 -0.186
RESID 34 (L): CA 54.150 54.150 53.691 0.459
RESID 34 (L): CB 43.190 43.190 42.473 0.717
RESID 34 (L): H 7.980 7.980 8.544 -0.564
RESID 35 (G): N 108.660 108.660 109.223 -0.563
RESID 35 (G): CA 47.100 47.100 47.608 -0.507
RESID 35 (G): H 8.830 8.830 7.905 0.925
RESID 36 (D): N 115.360 115.360 118.309 -2.949
RESID 36 (D): HA 4.770 4.770 4.576 0.194
RESID 36 (D): CA 54.390 54.390 55.219 -0.830
RESID 36 (D): CB 41.170 41.170 40.843 0.327
RESID 36 (D): H 8.300 8.300 8.441 -0.141
RESID 37 (A): N 121.460 121.460 119.424 2.036
RESID 37 (A): HA 4.310 4.310 4.272 0.038
RESID 37 (A): CA 52.950 52.950 53.320 -0.370
RESID 37 (A): CB 20.850 20.850 19.824 1.026
RESID 37 (A): H 7.380 7.380 7.139 0.241
RESID 38 (V): N 115.660 115.660 117.471 -1.811
RESID 38 (V): HA 4.800 4.800 4.435 0.365
RESID 38 (V): CA 60.040 60.040 61.194 -1.154
RESID 38 (V): CB 35.190 35.190 33.955 1.235
RESID 38 (V): H 7.100 7.100 7.777 -0.677
RESID 39 (R): N 129.230 129.230 127.889 1.341
RESID 39 (R): HA 4.540 4.540 4.564 -0.024
RESID 39 (R): CA 54.710 54.710 53.452 1.258
RESID 39 (R): CB 32.320 32.320 29.165 3.155
RESID 39 (R): H 9.730 9.730 8.475 1.255
RESID 40 (V): N 126.240 126.240 124.928 1.312
RESID 40 (V): HA 5.690 5.690 4.775 0.915
RESID 40 (V): CA 60.560 60.560 61.247 -0.687
RESID 40 (V): CB 33.940 33.940 32.888 1.052
RESID 40 (V): H 8.610 8.610 8.069 0.541
RESID 41 (T): N 117.310 117.310 119.545 -2.235
RESID 41 (T): HA 4.890 4.890 4.839 0.051
RESID 41 (T): CA 60.300 60.300 59.790 0.510
RESID 41 (T): CB 73.890 73.890 71.871 2.019
RESID 41 (T): H 8.870 8.870 8.808 0.062
RESID 42 (S): N 109.960 109.960 113.051 -3.091
RESID 42 (S): HA 5.720 5.720 4.926 0.794
RESID 42 (S): CA 58.090 58.090 57.780 0.310
RESID 42 (S): CB 65.870 65.870 66.522 -0.652
RESID 42 (S): H 8.060 8.060 8.650 -0.590
RESID 43 (A): N 119.200 119.200 119.707 -0.507
RESID 43 (A): HA 4.260 4.260 5.221 -0.961
RESID 43 (A): CA 51.180 51.180 51.602 -0.422
RESID 43 (A): CB 20.830 20.830 22.052 -1.222
RESID 43 (A): H 8.710 8.710 8.993 -0.283
RESID 44 (G): N 104.090 104.090 106.442 -2.352
RESID 44 (G): CA 42.540 42.540 44.248 -1.708
RESID 44 (G): H 8.670 8.670 8.147 0.523
RESID 45 (T): N 114.060 114.060 116.126 -2.066
RESID 45 (T): HA 4.080 4.080 4.118 -0.038
RESID 45 (T): CA 64.680 64.680 64.545 0.135
RESID 45 (T): CB 67.880 67.880 68.701 -0.821
RESID 45 (T): H 9.120 9.120 8.425 0.695
RESID 46 (G): N 110.380 110.380 108.456 1.924
RESID 46 (G): CA 43.830 43.830 43.886 -0.056
RESID 46 (G): H 8.930 8.930 8.186 0.744
RESID 47 (N): N 113.440 113.440 117.179 -3.739
RESID 47 (N): HA 4.490 4.490 4.321 0.169
RESID 47 (N): CA 51.760 51.760 54.452 -2.692
RESID 47 (N): CB 38.850 38.850 36.300 2.550
RESID 47 (N): H 7.600 7.600 7.540 0.060
RESID 48 (W): N 117.300 117.300 121.721 -4.421
RESID 48 (W): HA 3.900 3.900 4.276 -0.376
RESID 48 (W): CA 60.860 60.860 60.876 -0.016
RESID 48 (W): CB 28.520 28.520 29.051 -0.531
RESID 48 (W): H 6.920 6.920 8.119 -1.199
RESID 49 (H): N 111.590 111.590 114.368 -2.778
RESID 49 (H): HA 4.880 4.880 4.823 0.057
RESID 49 (H): CA 53.860 53.860 55.351 -1.491
RESID 49 (H): CB 31.040 31.040 29.486 1.554
RESID 49 (H): H 8.620 8.620 8.636 -0.016
RESID 50 (V): N 119.010 119.010 120.664 -1.654
RESID 50 (V): HA 3.200 3.200 3.700 -0.500
RESID 50 (V): CA 65.680 65.680 64.624 1.056
RESID 50 (V): CB 31.390 31.390 31.198 0.192
RESID 50 (V): H 6.880 6.880 7.356 -0.476
RESID 51 (G): N 115.450 115.450 116.577 -1.127
RESID 51 (G): CA 44.940 44.940 45.813 -0.873
RESID 51 (G): H 9.120 9.120 9.059 0.061
RESID 52 (S): N 116.620 116.620 115.188 1.432
RESID 52 (S): HA 4.610 4.610 4.760 -0.150
RESID 52 (S): CA 59.310 59.310 57.394 1.916
RESID 52 (S): CB 64.630 64.630 64.940 -0.310
RESID 52 (S): H 8.430 8.430 8.047 0.383
RESID 53 (C): N 118.690 118.690 118.453 0.237
RESID 53 (C): HA 5.100 5.100 5.286 -0.186
RESID 53 (C): CA 57.670 57.670 56.169 1.501
RESID 53 (C): CB 28.350 28.350 31.116 -2.766
RESID 53 (C): H 8.170 8.170 8.450 -0.280
RESID 54 (A): N 118.580 118.580 124.257 -5.677
RESID 54 (A): HA 4.120 4.120 4.155 -0.035
RESID 54 (A): CA 52.640 52.640 52.931 -0.291
RESID 54 (A): CB 16.630 16.630 19.240 -2.610
RESID 54 (A): H 8.420 8.420 8.568 -0.148
RESID 55 (D): N 121.500 121.500 124.182 -2.682
RESID 55 (D): HA 4.340 4.340 4.326 0.014
RESID 55 (D): CA 55.050 55.050 55.022 0.028
RESID 55 (D): CB 46.060 46.060 42.694 3.366
RESID 55 (D): H 8.470 8.470 8.572 -0.102
RESID 56 (E): N 127.840 127.840 126.754 1.086
RESID 56 (E): HA 4.040 4.040 3.857 0.183
RESID 56 (E): CA 59.640 59.640 59.130 0.510
RESID 56 (E): CB 29.500 29.500 29.307 0.193
RESID 56 (E): H 9.230 9.230 8.858 0.372
RESID 57 (R): N 120.820 120.820 119.440 1.380
RESID 57 (R): HA 3.810 3.810 3.566 0.244
RESID 57 (R): CA 58.150 58.150 58.503 -0.353
RESID 57 (R): CB 27.270 27.270 29.066 -1.796
RESID 57 (R): H 9.220 9.220 8.636 0.584
RESID 58 (A): N 121.590 121.590 122.323 -0.733
RESID 58 (A): HA 4.160 4.160 4.176 -0.016
RESID 58 (A): CA 54.780 54.780 54.514 0.266
RESID 58 (A): CB 18.490 18.490 18.112 0.378
RESID 58 (A): H 6.680 6.680 7.548 -0.868
RESID 59 (A): N 118.970 118.970 120.996 -2.026
RESID 59 (A): HA 3.860 3.860 4.005 -0.145
RESID 59 (A): CA 55.020 55.020 55.352 -0.332
RESID 59 (A): CB 18.070 18.070 18.280 -0.210
RESID 59 (A): H 8.540 8.540 8.579 -0.039
RESID 60 (G): N 104.160 104.160 107.071 -2.911
RESID 60 (G): CA 47.270 47.270 47.093 0.177
RESID 60 (G): H 8.210 8.210 7.833 0.377
RESID 61 (V): N 122.820 122.820 123.121 -0.301
RESID 61 (V): HA 3.850 3.850 3.621 0.229
RESID 61 (V): CA 66.250 66.250 66.449 -0.199
RESID 61 (V): CB 31.890 31.890 31.291 0.599
RESID 61 (V): H 7.310 7.310 8.163 -0.853
RESID 62 (L): N 120.310 120.310 118.862 1.448
RESID 62 (L): HA 3.980 3.980 4.176 -0.196
RESID 62 (L): CA 58.950 58.950 58.433 0.517
RESID 62 (L): CB 41.500 41.500 41.385 0.115
RESID 62 (L): H 8.090 8.090 8.558 -0.468
RESID 63 (R): N 119.440 119.440 119.435 0.005
RESID 63 (R): HA 4.180 4.180 4.264 -0.084
RESID 63 (R): CA 59.450 59.450 58.823 0.627
RESID 63 (R): CB 30.380 30.380 29.595 0.785
RESID 63 (R): H 8.740 8.740 8.428 0.312
RESID 64 (A): N 122.560 122.560 121.894 0.666
RESID 64 (A): HA 4.030 4.030 4.074 -0.044
RESID 64 (A): CA 54.540 54.540 54.125 0.415
RESID 64 (A): CB 18.080 18.080 18.233 -0.153
RESID 64 (A): H 7.910 7.910 8.075 -0.165
RESID 65 (H): N 112.690 112.690 114.123 -1.433
RESID 65 (H): HA 4.640 4.640 4.589 0.051
RESID 65 (H): CA 55.500 55.500 55.929 -0.429
RESID 65 (H): CB 30.320 30.320 30.053 0.267
RESID 65 (H): H 7.410 7.410 7.577 -0.167
RESID 66 (G): N 107.440 107.440 106.506 0.934
RESID 66 (G): CA 46.360 46.360 45.301 1.059
RESID 66 (G): H 7.850 7.850 7.488 0.362
RESID 67 (Y): N 119.940 119.940 121.286 -1.346
RESID 67 (Y): HA 4.800 4.800 4.825 -0.025
RESID 67 (Y): CA 57.100 57.100 55.949 1.151
RESID 67 (Y): CB 39.860 39.860 38.940 0.920
RESID 67 (Y): H 8.380 8.380 8.229 0.151
RESID 68 (P): HA 4.560 4.560 4.569 -0.009
RESID 68 (P): CA 62.600 62.600 62.897 -0.297
RESID 68 (P): CB 32.810 32.810 32.462 0.348
RESID 69 (T): N 100.660 100.660 106.767 -6.107
RESID 69 (T): HA 4.300 4.300 4.379 -0.079
RESID 69 (T): CA 61.250 61.250 60.845 0.405
RESID 69 (T): CB 70.740 70.740 70.226 0.514
RESID 69 (T): H 7.860 7.860 8.006 -0.146
RESID 70 (D): N 122.880 122.880 123.090 -0.210
RESID 70 (D): HA 4.410 4.410 4.515 -0.105
RESID 70 (D): CA 55.870 55.870 55.366 0.504
RESID 70 (D): CB 40.970 40.970 41.323 -0.353
RESID 70 (D): H 7.940 7.940 7.877 0.063
RESID 71 (H): N 121.720 121.720 123.709 -1.989
RESID 71 (H): HA 4.700 4.700 4.790 -0.090
RESID 71 (H): CA 57.390 57.390 56.376 1.014
RESID 71 (H): CB 35.340 35.340 32.510 2.830
RESID 71 (H): H 8.000 8.000 8.296 -0.296
RESID 72 (R): N 125.760 125.760 126.118 -0.358
RESID 72 (R): HA 4.290 4.290 5.001 -0.711
RESID 72 (R): CA 54.430 54.430 54.115 0.315
RESID 72 (R): CB 32.310 32.310 31.647 0.663
RESID 72 (R): H 7.230 7.230 8.076 -0.846
RESID 73 (A): N 127.970 127.970 128.858 -0.888
RESID 73 (A): HA 4.630 4.630 4.253 0.377
RESID 73 (A): CA 52.180 52.180 52.815 -0.635
RESID 73 (A): CB 18.900 18.900 20.091 -1.191
RESID 73 (A): H 9.090 9.090 8.262 0.828
RESID 74 (A): N 126.090 126.090 125.481 0.609
RESID 74 (A): HA 4.790 4.790 4.701 0.089
RESID 74 (A): CA 50.970 50.970 50.748 0.223
RESID 74 (A): CB 23.620 23.620 22.001 1.619
RESID 74 (A): H 9.410 9.410 8.339 1.071
RESID 75 (Q): N 123.260 123.260 121.918 1.342
RESID 75 (Q): HA 4.950 4.950 4.551 0.399
RESID 75 (Q): CA 53.550 53.550 54.382 -0.832
RESID 75 (Q): CB 30.050 30.050 30.216 -0.167
RESID 75 (Q): H 8.800 8.800 8.464 0.336
RESID 76 (V): N 125.510 125.510 123.887 1.623
RESID 76 (V): HA 3.300 3.300 3.459 -0.159
RESID 76 (V): CA 63.580 63.580 63.461 0.120
RESID 76 (V): CB 32.490 32.490 29.574 2.916
RESID 76 (V): H 8.550 8.550 8.044 0.506
RESID 77 (G): N 121.850 121.850 116.849 5.001
RESID 77 (G): CA 43.840 43.840 44.035 -0.195
RESID 77 (G): H 10.930 10.930 8.286 2.644
RESID 78 (T): N 115.210 115.210 115.644 -0.434
RESID 78 (T): HA 3.700 3.700 3.953 -0.253
RESID 78 (T): CA 66.440 66.440 67.712 -1.272
RESID 78 (T): CB 68.770 68.770 68.826 -0.056
RESID 78 (T): H 8.540 8.540 8.445 0.095
RESID 79 (E): N 119.360 119.360 118.525 0.835
RESID 79 (E): HA 3.960 3.960 3.986 -0.026
RESID 79 (E): CA 59.030 59.030 58.770 0.260
RESID 79 (E): CB 29.060 29.060 28.948 0.112
RESID 79 (E): H 9.110 9.110 8.845 0.265
RESID 80 (H): N 118.380 118.380 116.879 1.501
RESID 80 (H): HA 3.940 3.940 4.273 -0.333
RESID 80 (H): CA 60.420 60.420 58.855 1.565
RESID 80 (H): CB 30.930 30.930 30.299 0.631
RESID 80 (H): H 7.040 7.040 7.544 -0.504
RESID 81 (L): N 114.010 114.010 119.981 -5.971
RESID 81 (L): HA 3.900 3.900 4.070 -0.170
RESID 81 (L): CA 56.680 56.680 56.903 -0.223
RESID 81 (L): CB 40.730 40.730 41.553 -0.823
RESID 81 (L): H 7.850 7.850 8.273 -0.423
RESID 82 (A): N 119.050 119.050 118.269 0.781
RESID 82 (A): HA 4.390 4.390 4.348 0.042
RESID 82 (A): CA 51.200 51.200 51.730 -0.530
RESID 82 (A): CB 19.180 19.180 18.633 0.547
RESID 82 (A): H 6.950 6.950 7.334 -0.384
RESID 83 (A): N 122.500 122.500 122.390 0.110
RESID 83 (A): HA 3.760 3.760 4.286 -0.526
RESID 83 (A): CA 53.350 53.350 51.377 1.973
RESID 83 (A): CB 17.320 17.320 19.354 -2.034
RESID 83 (A): H 7.280 7.280 7.294 -0.014
RESID 84 (D): N 118.740 118.740 120.274 -1.534
RESID 84 (D): HA 4.410 4.410 4.723 -0.313
RESID 84 (D): CA 57.640 57.640 56.388 1.252
RESID 84 (D): CB 42.900 42.900 42.058 0.842
RESID 84 (D): H 8.440 8.440 8.400 0.040
RESID 85 (L): N 115.180 115.180 118.500 -3.320
RESID 85 (L): HA 4.180 4.180 4.774 -0.594
RESID 85 (L): CA 55.040 55.040 53.815 1.225
RESID 85 (L): CB 45.170 45.170 44.678 0.491
RESID 85 (L): H 7.280 7.280 8.190 -0.910
RESID 86 (L): N 128.140 128.140 127.562 0.578
RESID 86 (L): HA 4.690 4.690 4.899 -0.209
RESID 86 (L): CA 55.380 55.380 53.775 1.605
RESID 86 (L): CB 42.170 42.170 42.690 -0.520
RESID 86 (L): H 8.780 8.780 8.967 -0.187
RESID 87 (V): N 122.630 122.630 127.050 -4.420
RESID 87 (V): HA 4.630 4.630 4.941 -0.311
RESID 87 (V): CA 59.910 59.910 61.352 -1.442
RESID 87 (V): CB 30.840 30.840 30.902 -0.062
RESID 87 (V): H 9.010 9.010 9.043 -0.033
RESID 88 (A): N 129.820 129.820 131.652 -1.832
RESID 88 (A): HA 4.520 4.520 4.950 -0.430
RESID 88 (A): CA 50.780 50.780 51.360 -0.580
RESID 88 (A): CB 20.780 20.780 21.330 -0.550
RESID 88 (A): H 8.590 8.590 9.123 -0.533
RESID 89 (L): N 129.280 129.280 119.366 9.914
RESID 89 (L): HA 4.310 4.310 4.688 -0.378
RESID 89 (L): CA 55.450 55.450 54.566 0.885
RESID 89 (L): CB 38.020 38.020 41.833 -3.813
RESID 89 (L): H 8.570 8.570 8.551 0.019
RESID 90 (D): N 126.910 126.910 117.293 9.617
RESID 90 (D): HA 4.800 4.800 4.661 0.139
RESID 90 (D): CA 52.950 52.950 52.838 0.112
RESID 90 (D): CB 43.810 43.810 43.442 0.368
RESID 90 (D): H 11.450 11.450 7.532 3.918
RESID 91 (R): N 116.950 116.950 123.259 -6.309
RESID 91 (R): HA 4.020 4.020 3.964 0.056
RESID 91 (R): CA 58.830 58.830 58.789 0.041
RESID 91 (R): CB 30.280 30.280 29.774 0.506
RESID 91 (R): H 8.650 8.650 8.606 0.044
RESID 92 (N): N 120.740 120.740 118.732 2.008
RESID 92 (N): HA 4.380 4.380 4.555 -0.175
RESID 92 (N): CA 56.130 56.130 55.688 0.442
RESID 92 (N): CB 37.620 37.620 37.751 -0.131
RESID 92 (N): H 8.610 8.610 8.769 -0.159
RESID 93 (H): N 121.170 121.170 119.701 1.469
RESID 93 (H): HA 4.190 4.190 4.312 -0.122
RESID 93 (H): CA 59.510 59.510 58.929 0.581
RESID 93 (H): CB 31.380 31.380 29.525 1.855
RESID 93 (H): H 7.430 7.430 7.618 -0.188
RESID 94 (A): N 118.270 118.270 121.275 -3.005
RESID 94 (A): HA 3.740 3.740 3.951 -0.211
RESID 94 (A): CA 55.500 55.500 55.516 -0.016
RESID 94 (A): CB 17.970 17.970 18.306 -0.337
RESID 94 (A): H 7.190 7.190 8.589 -1.399
RESID 95 (R): N 117.190 117.190 119.262 -2.072
RESID 95 (R): HA 3.910 3.910 4.044 -0.134
RESID 95 (R): CA 59.500 59.500 59.301 0.199
RESID 95 (R): CB 30.230 30.230 30.009 0.221
RESID 95 (R): H 7.600 7.600 7.741 -0.141
RESID 96 (L): N 120.700 120.700 119.679 1.021
RESID 96 (L): HA 4.080 4.080 3.963 0.117
RESID 96 (L): CA 57.900 57.900 57.727 0.173
RESID 96 (L): CB 41.340 41.340 41.691 -0.351
RESID 96 (L): H 7.990 7.990 7.816 0.174
RESID 97 (L): N 118.390 118.390 118.066 0.324
RESID 97 (L): HA 3.910 3.910 3.840 0.070
RESID 97 (L): CA 58.100 58.100 57.937 0.163
RESID 97 (L): CB 41.890 41.890 41.197 0.693
RESID 97 (L): H 8.210 8.210 8.211 -0.001
RESID 98 (R): N 117.470 117.470 118.023 -0.553
RESID 98 (R): HA 4.480 4.480 3.918 0.562
RESID 98 (R): CA 58.360 58.360 59.061 -0.701
RESID 98 (R): CB 28.740 28.740 29.730 -0.990
RESID 98 (R): H 7.740 7.740 7.848 -0.108
RESID 99 (Q): N 121.400 121.400 118.067 3.333
RESID 99 (Q): HA 4.070 4.070 4.181 -0.111
RESID 99 (Q): CA 58.680 58.680 58.102 0.578
RESID 99 (Q): CB 28.320 28.320 28.374 -0.054
RESID 99 (Q): H 8.030 8.030 8.068 -0.038
RESID 100 (L): N 118.940 118.940 117.567 1.373
RESID 100 (L): HA 4.260 4.260 4.207 0.053
RESID 100 (L): CA 55.460 55.460 55.207 0.253
RESID 100 (L): CB 42.240 42.240 42.118 0.122
RESID 100 (L): H 7.780 7.780 7.709 0.071
RESID 101 (G): N 105.740 105.740 104.771 0.969
RESID 101 (G): CA 45.030 45.030 44.440 0.590
RESID 101 (G): H 7.700 7.700 7.793 -0.093
RESID 102 (V): N 122.330 122.330 120.751 1.579
RESID 102 (V): HA 3.630 3.630 4.132 -0.502
RESID 102 (V): CA 63.600 63.600 62.286 1.314
RESID 102 (V): CB 31.490 31.490 32.868 -1.378
RESID 102 (V): H 7.520 7.520 7.679 -0.160
RESID 103 (E): N 128.990 128.990 114.130 14.860
RESID 103 (E): HA 4.170 4.170 4.433 -0.263
RESID 103 (E): CA 56.920 56.920 55.437 1.483
RESID 103 (E): CB 28.950 28.950 32.538 -3.588
RESID 103 (E): H 9.210 9.210 7.944 1.266
RESID 104 (A): N 124.410 124.410 122.585 1.825
RESID 104 (A): HA 3.760 3.760 4.236 -0.476
RESID 104 (A): CA 55.640 55.640 54.975 0.665
RESID 104 (A): CB 18.140 18.140 18.660 -0.520
RESID 104 (A): H 8.500 8.500 8.706 -0.206
RESID 105 (A): N 115.110 115.110 120.725 -5.615
RESID 105 (A): HA 4.130 4.130 4.199 -0.069
RESID 105 (A): CA 54.040 54.040 54.934 -0.893
RESID 105 (A): CB 19.060 19.060 18.602 0.459
RESID 105 (A): H 8.270 8.270 8.455 -0.185
RESID 106 (R): N 115.080 115.080 115.237 -0.157
RESID 106 (R): HA 4.460 4.460 4.765 -0.305
RESID 106 (R): CA 56.510 56.510 57.150 -0.640
RESID 106 (R): CB 32.370 32.370 31.581 0.789
RESID 106 (R): H 7.740 7.740 7.704 0.036
RESID 107 (V): N 118.170 118.170 121.760 -3.590
RESID 107 (V): HA 5.070 5.070 4.284 0.786
RESID 107 (V): CA 60.640 60.640 62.224 -1.584
RESID 107 (V): CB 33.600 33.600 32.770 0.830
RESID 107 (V): H 7.290 7.290 8.319 -1.029
RESID 108 (R): N 124.250 124.250 128.223 -3.973
RESID 108 (R): HA 4.620 4.620 4.596 0.024
RESID 108 (R): CA 51.890 51.890 53.137 -1.247
RESID 108 (R): CB 34.980 34.980 33.735 1.245
RESID 108 (R): H 8.420 8.420 9.307 -0.887
RESID 109 (M): N 119.570 119.570 121.712 -2.142
RESID 109 (M): HA 4.960 4.960 5.006 -0.046
RESID 109 (M): CA 53.820 53.820 54.165 -0.345
RESID 109 (M): CB 30.680 30.680 32.632 -1.952
RESID 109 (M): H 8.890 8.890 8.508 0.382
RESID 110 (L): N 128.660 128.660 125.760 2.900
RESID 110 (L): HA 3.960 3.960 4.362 -0.402
RESID 110 (L): CA 59.600 59.600 58.939 0.661
RESID 110 (L): CB 41.080 41.080 42.109 -1.029
RESID 110 (L): H 9.200 9.200 8.834 0.366
RESID 111 (R): N 111.910 111.910 116.717 -4.807
RESID 111 (R): HA 3.950 3.950 4.061 -0.111
RESID 111 (R): CA 59.920 59.920 58.852 1.068
RESID 111 (R): CB 28.500 28.500 29.602 -1.101
RESID 111 (R): H 8.930 8.930 8.648 0.282
RESID 112 (S): N 114.800 114.800 114.546 0.254
RESID 112 (S): HA 4.290 4.290 4.302 -0.012
RESID 112 (S): CA 60.880 60.880 59.580 1.300
RESID 112 (S): CB 63.190 63.190 62.493 0.697
RESID 112 (S): H 7.680 7.680 7.579 0.101
RESID 113 (F): N 119.260 119.260 118.920 0.340
RESID 113 (F): HA 4.350 4.350 4.410 -0.060
RESID 113 (F): CA 59.930 59.930 59.346 0.584
RESID 113 (F): CB 39.720 39.720 39.348 0.372
RESID 113 (F): H 7.600 7.600 7.535 0.065
RESID 114 (D): N 121.170 121.170 121.551 -0.381
RESID 114 (D): HA 5.020 5.020 5.006 0.014
RESID 114 (D): CA 51.100 51.100 51.931 -0.831
RESID 114 (D): CB 42.510 42.510 41.501 1.009
RESID 114 (D): H 7.430 7.430 7.528 -0.098
RESID 115 (P): HA 4.490 4.490 4.368 0.122
RESID 115 (P): CA 64.350 64.350 64.127 0.223
RESID 115 (P): CB 32.270 32.270 32.022 0.248
RESID 116 (R): N 117.910 117.910 115.280 2.630
RESID 116 (R): HA 4.270 4.270 4.458 -0.188
RESID 116 (R): CA 56.450 56.450 54.675 1.775
RESID 116 (R): CB 29.960 29.960 30.230 -0.270
RESID 116 (R): H 8.580 8.580 8.571 0.009
RESID 117 (S): N 116.130 116.130 116.148 -0.018
RESID 117 (S): HA 3.980 3.980 4.322 -0.342
RESID 117 (S): CA 59.790 59.790 58.015 1.775
RESID 117 (S): CB 63.760 63.760 61.283 2.477
RESID 117 (S): H 7.950 7.950 7.571 0.379
RESID 118 (G): N 110.080 110.080 113.548 -3.468
RESID 118 (G): CA 45.370 45.370 46.868 -1.498
RESID 118 (G): H 8.150 8.150 8.656 -0.506
RESID 119 (T): HA 4.020 4.020 4.308 -0.288
RESID 119 (T): CA 63.290 63.290 62.611 0.679
RESID 119 (T): CB 69.140 69.140 70.951 -1.812
RESID 120 (H): HA 4.570 4.570 4.821 -0.251
RESID 120 (H): CA 56.010 56.010 55.328 0.682
RESID 120 (H): CB 30.990 30.990 32.779 -1.789
RESID 121 (A): N 125.880 125.880 126.989 -1.109
RESID 121 (A): HA 4.340 4.340 4.629 -0.289
RESID 121 (A): CA 51.510 51.510 51.773 -0.263
RESID 121 (A): CB 18.600 18.600 20.188 -1.588
RESID 121 (A): H 7.980 7.980 8.410 -0.430
RESID 122 (L): N 119.810 119.810 122.211 -2.401
RESID 122 (L): HA 4.280 4.280 4.440 -0.160
RESID 122 (L): CA 54.490 54.490 54.300 0.190
RESID 122 (L): CB 43.700 43.700 41.166 2.534
RESID 122 (L): H 7.810 7.810 8.432 -0.622
RESID 123 (D): N 119.050 119.050 117.692 1.358
RESID 123 (D): HA 4.570 4.570 4.601 -0.031
RESID 123 (D): CA 55.320 55.320 53.883 1.437
RESID 123 (D): CB 42.670 42.670 43.838 -1.168
RESID 123 (D): H 8.270 8.270 7.590 0.680
RESID 124 (V): N 121.970 121.970 123.762 -1.792
RESID 124 (V): HA 4.260 4.260 4.485 -0.225
RESID 124 (V): CA 62.310 62.310 59.609 2.701
RESID 124 (V): CB 30.780 30.780 35.277 -4.497
RESID 124 (V): H 7.930 7.930 7.853 0.077
RESID 125 (E): N 129.490 129.490 123.346 6.144
RESID 125 (E): HA 4.080 4.080 4.162 -0.082
RESID 125 (E): CA 57.010 57.010 56.575 0.435
RESID 125 (E): CB 29.800 29.800 30.451 -0.651
RESID 125 (E): H 9.100 9.100 8.365 0.735
RESID 126 (D): N 122.300 122.300 119.025 3.275
RESID 126 (D): HA 4.110 4.110 4.846 -0.736
RESID 126 (D): CA 51.720 51.720 52.237 -0.517
RESID 126 (D): CB 42.520 42.520 42.749 -0.229
RESID 126 (D): H 8.630 8.630 8.448 0.182
RESID 127 (P): HA 4.550 4.550 4.516 0.034
RESID 127 (P): CA 62.600 62.600 62.651 -0.051
RESID 127 (P): CB 30.980 30.980 30.584 0.396
RESID 128 (Y): N 122.380 122.380 125.578 -3.198
RESID 128 (Y): HA 3.800 3.800 4.187 -0.387
RESID 128 (Y): CA 63.120 63.120 59.672 3.448
RESID 128 (Y): CB 39.390 39.390 39.273 0.117
RESID 128 (Y): H 8.670 8.670 7.566 1.104
RESID 129 (Y): N 116.300 116.300 117.136 -0.836
RESID 129 (Y): HA 4.490 4.490 3.787 0.703
RESID 129 (Y): CA 58.480 58.480 56.812 1.669
RESID 129 (Y): CB 36.660 36.660 38.035 -1.375
RESID 129 (Y): H 8.680 8.680 6.761 1.919
RESID 130 (G): N 110.870 110.870 108.365 2.505
RESID 130 (G): CA 44.080 44.080 44.983 -0.903
RESID 130 (G): H 8.060 8.060 7.979 0.081
RESID 131 (D): N 121.590 121.590 118.859 2.731
RESID 131 (D): HA 5.070 5.070 4.528 0.542
RESID 131 (D): CA 52.000 52.000 51.752 0.249
RESID 131 (D): CB 43.600 43.600 42.497 1.103
RESID 131 (D): H 9.290 9.290 7.949 1.341
RESID 132 (H): HA 4.110 4.110 4.082 0.028
RESID 132 (H): CA 61.570 61.570 59.260 2.310
RESID 132 (H): CB 30.480 30.480 30.558 -0.078
RESID 133 (S): N 115.370 115.370 115.774 -0.404
RESID 133 (S): HA 4.180 4.180 4.019 0.161
RESID 133 (S): CA 62.070 62.070 62.470 -0.400
RESID 133 (S): CB 62.160 62.160 62.697 -0.537
RESID 133 (S): H 8.420 8.420 7.868 0.552
RESID 134 (D): N 123.360 123.360 121.817 1.543
RESID 134 (D): HA 4.530 4.530 4.476 0.054
RESID 134 (D): CA 58.040 58.040 57.151 0.889
RESID 134 (D): CB 40.810 40.810 40.528 0.282
RESID 134 (D): H 7.980 7.980 8.457 -0.477
RESID 135 (F): N 118.940 118.940 117.644 1.296
RESID 135 (F): HA 3.800 3.800 4.376 -0.576
RESID 135 (F): CA 62.820 62.820 59.501 3.319
RESID 135 (F): CB 39.350 39.350 38.500 0.850
RESID 135 (F): H 7.850 7.850 7.330 0.520
RESID 136 (E): N 121.410 121.410 118.687 2.723
RESID 136 (E): HA 4.180 4.180 4.112 0.068
RESID 136 (E): CA 59.500 59.500 59.030 0.470
RESID 136 (E): CB 28.990 28.990 29.243 -0.253
RESID 136 (E): H 8.150 8.150 8.003 0.147
RESID 137 (E): N 121.530 121.530 121.180 0.350
RESID 137 (E): HA 4.290 4.290 4.135 0.155
RESID 137 (E): CA 59.400 59.400 59.467 -0.067
RESID 137 (E): CB 28.890 28.890 29.206 -0.316
RESID 137 (E): H 7.870 7.870 8.705 -0.835
RESID 138 (V): N 119.930 119.930 119.538 0.392
RESID 138 (V): HA 3.480 3.480 3.728 -0.248
RESID 138 (V): CA 67.080 67.080 66.490 0.590
RESID 138 (V): CB 31.350 31.350 31.231 0.119
RESID 138 (V): H 7.770 7.770 7.551 0.219
RESID 139 (F): N 119.130 119.130 121.003 -1.873
RESID 139 (F): HA 3.560 3.560 4.092 -0.532
RESID 139 (F): CA 62.680 62.680 61.483 1.197
RESID 139 (F): CB 39.170 39.170 38.823 0.347
RESID 139 (F): H 8.050 8.050 7.769 0.281
RESID 140 (A): N 121.040 121.040 122.280 -1.240
RESID 140 (A): HA 3.990 3.990 4.103 -0.113
RESID 140 (A): CA 55.120 55.120 55.116 0.004
RESID 140 (A): CB 18.300 18.300 18.357 -0.057
RESID 140 (A): H 8.010 8.010 8.291 -0.281
RESID 141 (V): N 118.550 118.550 118.514 0.036
RESID 141 (V): HA 3.810 3.810 3.611 0.199
RESID 141 (V): CA 65.600 65.600 66.500 -0.900
RESID 141 (V): CB 31.450 31.450 31.048 0.402
RESID 141 (V): H 8.300 8.300 8.053 0.247
RESID 142 (I): N 121.410 121.410 119.616 1.794
RESID 142 (I): HA 3.390 3.390 3.474 -0.084
RESID 142 (I): CA 66.050 66.050 65.475 0.575
RESID 142 (I): CB 37.310 37.310 37.778 -0.468
RESID 142 (I): H 8.150 8.150 7.831 0.319
RESID 143 (E): N 119.630 119.630 120.141 -0.511
RESID 143 (E): HA 3.540 3.540 3.762 -0.222
RESID 143 (E): CA 59.760 59.760 59.283 0.477
RESID 143 (E): CB 29.730 29.730 28.857 0.873
RESID 143 (E): H 8.640 8.640 8.225 0.415
RESID 144 (S): N 110.920 110.920 114.756 -3.836
RESID 144 (S): HA 4.230 4.230 4.288 -0.058
RESID 144 (S): CA 60.810 60.810 60.820 -0.010
RESID 144 (S): CB 63.610 63.610 63.125 0.485
RESID 144 (S): H 7.640 7.640 7.835 -0.195
RESID 145 (A): N 123.110 123.110 124.452 -1.342
RESID 145 (A): HA 4.120 4.120 4.351 -0.231
RESID 145 (A): CA 53.400 53.400 54.105 -0.705
RESID 145 (A): CB 20.880 20.880 18.234 2.646
RESID 145 (A): H 7.500 7.500 7.675 -0.175
RESID 146 (L): N 114.220 114.220 119.568 -5.348
RESID 146 (L): HA 3.940 3.940 3.828 0.112
RESID 146 (L): CA 59.050 59.050 59.418 -0.368
RESID 146 (L): CB 39.460 39.460 39.355 0.105
RESID 146 (L): H 7.410 7.410 8.170 -0.760
RESID 147 (P): HA 4.450 4.450 4.335 0.115
RESID 147 (P): CA 67.840 67.840 64.711 3.129
RESID 147 (P): CB 31.220 31.220 31.004 0.216
RESID 148 (G): N 102.590 102.590 106.560 -3.970
RESID 148 (G): CA 47.260 47.260 45.659 1.601
RESID 148 (G): H 7.960 7.960 7.936 0.024
RESID 149 (L): N 128.060 128.060 123.386 4.674
RESID 149 (L): HA 3.630 3.630 3.048 0.582
RESID 149 (L): CA 57.350 57.350 57.104 0.246
RESID 149 (L): CB 41.200 41.200 41.229 -0.029
RESID 149 (L): H 7.620 7.620 8.415 -0.795
RESID 150 (H): N 120.730 120.730 118.424 2.306
RESID 150 (H): HA 4.170 4.170 4.117 0.053
RESID 150 (H): CA 62.380 62.380 61.501 0.879
RESID 150 (H): CB 30.510 30.510 29.810 0.700
RESID 150 (H): H 8.430 8.430 8.358 0.072
RESID 151 (D): N 118.170 118.170 119.826 -1.656
RESID 151 (D): HA 4.420 4.420 4.400 0.020
RESID 151 (D): CA 57.810 57.810 57.708 0.102
RESID 151 (D): CB 40.030 40.030 40.568 -0.538
RESID 151 (D): H 7.820 7.820 8.102 -0.282
RESID 152 (W): N 122.780 122.780 121.884 0.896
RESID 152 (W): HA 4.110 4.110 4.573 -0.463
RESID 152 (W): CA 62.610 62.610 61.207 1.403
RESID 152 (W): CB 29.790 29.790 29.978 -0.188
RESID 152 (W): H 7.900 7.900 7.798 0.102
RESID 153 (V): N 119.460 119.460 117.098 2.362
RESID 153 (V): HA 3.350 3.350 3.884 -0.534
RESID 153 (V): CA 66.980 66.980 66.382 0.598
RESID 153 (V): CB 31.900 31.900 31.399 0.501
RESID 153 (V): H 8.560 8.560 8.422 0.138
RESID 154 (D): N 120.500 120.500 120.836 -0.336
RESID 154 (D): HA 4.200 4.200 4.327 -0.127
RESID 154 (D): CA 57.570 57.570 58.253 -0.683
RESID 154 (D): CB 39.860 39.860 40.746 -0.886
RESID 154 (D): H 8.530 8.530 8.771 -0.241
RESID 155 (E): N 120.090 120.090 119.616 0.474
RESID 155 (E): HA 3.930 3.930 3.920 0.010
RESID 155 (E): CA 59.160 59.160 59.212 -0.052
RESID 155 (E): CB 29.290 29.290 29.307 -0.017
RESID 155 (E): H 7.870 7.870 8.398 -0.528
RESID 156 (R): N 119.230 119.230 119.134 0.096
RESID 156 (R): HA 3.810 3.810 4.004 -0.194
RESID 156 (R): CA 56.990 56.990 57.077 -0.087
RESID 156 (R): CB 29.110 29.110 29.294 -0.184
RESID 156 (R): H 7.660 7.660 8.067 -0.407
RESID 157 (L): N 118.790 118.790 116.876 1.914
RESID 157 (L): HA 4.100 4.100 4.306 -0.206
RESID 157 (L): CA 56.680 56.680 57.484 -0.804
RESID 157 (L): CB 41.690 41.690 40.959 0.731
RESID 157 (L): H 8.470 8.470 8.326 0.144
RESID 158 (A): N 120.760 120.760 122.911 -2.151
RESID 158 (A): HA 4.190 4.190 4.185 0.005
RESID 158 (A): CA 53.280 53.280 54.477 -1.198
RESID 158 (A): CB 18.390 18.390 19.165 -0.775
RESID 158 (A): H 7.490 7.490 7.825 -0.335
RESID 159 (R): N 117.810 117.810 116.479 1.331
RESID 159 (R): HA 4.210 4.210 4.121 0.089
RESID 159 (R): CA 56.780 56.780 57.112 -0.332
RESID 159 (R): CB 30.530 30.530 29.163 1.367
RESID 159 (R): H 7.650 7.650 7.840 -0.190
RESID 160 (N): N 118.560 118.560 117.729 0.831
RESID 160 (N): HA 4.740 4.740 4.614 0.126
RESID 160 (N): CA 53.250 53.250 53.970 -0.720
RESID 160 (N): CB 39.170 39.170 38.797 0.373
RESID 160 (N): H 8.100 8.100 7.784 0.316
RESID 161 (G): N 108.900 108.900 108.116 0.784
RESID 161 (G): CA 44.730 44.730 43.094 1.636
RESID 161 (G): H 7.980 7.980 7.355 0.625
RESID 162 (P): HA 4.460 4.460 4.636 -0.176
RESID 162 (P): CA 63.450 63.450 63.108 0.342
RESID 162 (P): CB 32.200 32.200 31.506 0.694
N HA C CA CB H
RESID 2 (S): -0.038 -0.172 ----- 0.525 0.389 0.446
RESID 3 (D): -2.836 0.159 ----- 0.439 0.537 -0.205
RESID 4 (P): ----- -0.050 ----- 0.127 -0.756 -----
RESID 5 (L): 2.366 -0.037 ----- 0.272 0.519 -0.631
RESID 6 (H): 8.809 0.944 ----- -1.985 1.248 1.390
RESID 7 (V): 1.363 -0.397 ----- 0.009 3.409 0.487
RESID 8 (T): -2.285 0.672 ----- -0.861 1.262 -0.997
RESID 9 (F): -3.369 0.201 ----- 0.489 3.699 -0.034
RESID 10 (V): -2.304 0.165 ----- -0.610 2.567 -0.539
RESID 11 (C): -3.650 -1.520 ----- 1.143 -1.134 -0.727
RESID 12 (T): ----- 1.069 ----- -0.130 0.636 -----
RESID 13 (G): ----- ----- ----- 1.443 ----- -----
RESID 14 (N): -0.900 -0.584 ----- 0.583 2.606 0.993
RESID 15 (I): -9.320 -0.097 ----- 1.812 3.046 -0.343
RESID 16 (C): -5.567 0.261 ----- -0.888 0.743 -0.724
RESID 18 (S): 7.315 -0.396 ----- -0.919 3.554 3.178
RESID 19 (P): ----- -0.336 ----- 0.080 -2.194 -----
RESID 20 (M): -6.766 -0.250 ----- 1.969 1.647 -1.200
RESID 21 (A): -1.762 -0.472 ----- 0.697 -1.108 -0.866
RESID 22 (E): -3.095 -0.400 ----- -0.150 0.043 0.218
RESID 23 (K): -1.955 -0.127 ----- -0.186 -1.558 0.602
RESID 24 (M): -4.352 0.559 ----- -0.987 2.980 0.205
RESID 25 (F): 2.613 -0.299 ----- 0.130 1.923 0.830
RESID 26 (A): -4.439 0.371 ----- 1.027 0.695 1.738
RESID 27 (Q): -0.807 0.129 ----- 0.805 0.656 -0.014
RESID 28 (Q): -2.258 0.100 ----- 0.446 -0.747 0.715
RESID 29 (L): -0.138 -0.100 ----- 0.168 0.400 0.200
RESID 30 (R): 2.612 -0.117 ----- 0.632 0.194 -0.041
RESID 31 (H): 1.328 0.119 ----- -0.178 0.429 -0.083
RESID 32 (R): -2.102 0.105 ----- -0.260 -0.665 -0.359
RESID 33 (G): -2.352 ----- ----- 1.143 ----- -0.618
RESID 34 (L): 2.440 -0.186 ----- 0.459 0.717 -0.564
RESID 35 (G): -0.563 ----- ----- -0.507 ----- 0.925
RESID 36 (D): -2.949 0.194 ----- -0.830 0.327 -0.141
RESID 37 (A): 2.036 0.038 ----- -0.370 1.026 0.241
RESID 38 (V): -1.811 0.365 ----- -1.154 1.235 -0.677
RESID 39 (R): 1.341 -0.024 ----- 1.258 3.155 1.255
RESID 40 (V): 1.312 0.915 ----- -0.687 1.052 0.541
RESID 41 (T): -2.235 0.051 ----- 0.510 2.019 0.062
RESID 42 (S): -3.091 0.794 ----- 0.310 -0.652 -0.590
RESID 43 (A): -0.507 -0.961 ----- -0.422 -1.222 -0.283
RESID 44 (G): -2.352 ----- ----- -1.708 ----- 0.523
RESID 45 (T): -2.066 -0.038 ----- 0.135 -0.821 0.695
RESID 46 (G): 1.924 ----- ----- -0.056 ----- 0.744
RESID 47 (N): -3.739 0.169 ----- -2.692 2.550 0.060
RESID 48 (W): -4.421 -0.376 ----- -0.016 -0.531 -1.199
RESID 49 (H): -2.778 0.057 ----- -1.491 1.554 -0.016
RESID 50 (V): -1.654 -0.500 ----- 1.056 0.192 -0.476
RESID 51 (G): -1.127 ----- ----- -0.873 ----- 0.061
RESID 52 (S): 1.432 -0.150 ----- 1.916 -0.310 0.383
RESID 53 (C): 0.237 -0.186 ----- 1.501 -2.766 -0.280
RESID 54 (A): -5.677 -0.035 ----- -0.291 -2.610 -0.148
RESID 55 (D): -2.682 0.014 ----- 0.028 3.366 -0.102
RESID 56 (E): 1.086 0.183 ----- 0.510 0.193 0.372
RESID 57 (R): 1.380 0.244 ----- -0.353 -1.796 0.584
RESID 58 (A): -0.733 -0.016 ----- 0.266 0.378 -0.868
RESID 59 (A): -2.026 -0.145 ----- -0.332 -0.210 -0.039
RESID 60 (G): -2.911 ----- ----- 0.177 ----- 0.377
RESID 61 (V): -0.301 0.229 ----- -0.199 0.599 -0.853
RESID 62 (L): 1.448 -0.196 ----- 0.517 0.115 -0.468
RESID 63 (R): 0.005 -0.084 ----- 0.627 0.785 0.312
RESID 64 (A): 0.666 -0.044 ----- 0.415 -0.153 -0.165
RESID 65 (H): -1.433 0.051 ----- -0.429 0.267 -0.167
RESID 66 (G): 0.934 ----- ----- 1.059 ----- 0.362
RESID 67 (Y): -1.346 -0.025 ----- 1.151 0.920 0.151
RESID 68 (P): ----- -0.009 ----- -0.297 0.348 -----
RESID 69 (T): -6.107 -0.079 ----- 0.405 0.514 -0.146
RESID 70 (D): -0.210 -0.105 ----- 0.504 -0.353 0.063
RESID 71 (H): -1.989 -0.090 ----- 1.014 2.830 -0.296
RESID 72 (R): -0.358 -0.711 ----- 0.315 0.663 -0.846
RESID 73 (A): -0.888 0.377 ----- -0.635 -1.191 0.828
RESID 74 (A): 0.609 0.089 ----- 0.223 1.619 1.071
RESID 75 (Q): 1.342 0.399 ----- -0.832 -0.167 0.336
RESID 76 (V): 1.623 -0.159 ----- 0.120 2.916 0.506
RESID 77 (G): 5.001 ----- ----- -0.195 ----- 2.644
RESID 78 (T): -0.434 -0.253 ----- -1.272 -0.056 0.095
RESID 79 (E): 0.835 -0.026 ----- 0.260 0.112 0.265
RESID 80 (H): 1.501 -0.333 ----- 1.565 0.631 -0.504
RESID 81 (L): -5.971 -0.170 ----- -0.223 -0.823 -0.423
RESID 82 (A): 0.781 0.042 ----- -0.530 0.547 -0.384
RESID 83 (A): 0.110 -0.526 ----- 1.973 -2.034 -0.014
RESID 84 (D): -1.534 -0.313 ----- 1.252 0.842 0.040
RESID 85 (L): -3.320 -0.594 ----- 1.225 0.491 -0.910
RESID 86 (L): 0.578 -0.209 ----- 1.605 -0.520 -0.187
RESID 87 (V): -4.420 -0.311 ----- -1.442 -0.062 -0.033
RESID 88 (A): -1.832 -0.430 ----- -0.580 -0.550 -0.533
RESID 89 (L): 9.914 -0.378 ----- 0.885 -3.813 0.019
RESID 90 (D): 9.617 0.139 ----- 0.112 0.368 3.918
RESID 91 (R): -6.309 0.056 ----- 0.041 0.506 0.044
RESID 92 (N): 2.008 -0.175 ----- 0.442 -0.131 -0.159
RESID 93 (H): 1.469 -0.122 ----- 0.581 1.855 -0.188
RESID 94 (A): -3.005 -0.211 ----- -0.016 -0.337 -1.399
RESID 95 (R): -2.072 -0.134 ----- 0.199 0.221 -0.141
RESID 96 (L): 1.021 0.117 ----- 0.173 -0.351 0.174
RESID 97 (L): 0.324 0.070 ----- 0.163 0.693 -0.001
RESID 98 (R): -0.553 0.562 ----- -0.701 -0.990 -0.108
RESID 99 (Q): 3.333 -0.111 ----- 0.578 -0.054 -0.038
RESID 100 (L): 1.373 0.053 ----- 0.253 0.122 0.071
RESID 101 (G): 0.969 ----- ----- 0.590 ----- -0.093
RESID 102 (V): 1.579 -0.502 ----- 1.314 -1.378 -0.160
RESID 103 (E): 14.860 -0.263 ----- 1.483 -3.588 1.266
RESID 104 (A): 1.825 -0.476 ----- 0.665 -0.520 -0.206
RESID 105 (A): -5.615 -0.069 ----- -0.893 0.459 -0.185
RESID 106 (R): -0.157 -0.305 ----- -0.640 0.789 0.036
RESID 107 (V): -3.590 0.786 ----- -1.584 0.830 -1.029
RESID 108 (R): -3.973 0.024 ----- -1.247 1.245 -0.887
RESID 109 (M): -2.142 -0.046 ----- -0.345 -1.952 0.382
RESID 110 (L): 2.900 -0.402 ----- 0.661 -1.029 0.366
RESID 111 (R): -4.807 -0.111 ----- 1.068 -1.101 0.282
RESID 112 (S): 0.254 -0.012 ----- 1.300 0.697 0.101
RESID 113 (F): 0.340 -0.060 ----- 0.584 0.372 0.065
RESID 114 (D): -0.381 0.014 ----- -0.831 1.009 -0.098
RESID 115 (P): ----- 0.122 ----- 0.223 0.248 -----
RESID 116 (R): 2.630 -0.188 ----- 1.775 -0.270 0.009
RESID 117 (S): -0.018 -0.342 ----- 1.775 2.477 0.379
RESID 118 (G): -3.468 ----- ----- -1.498 ----- -0.506
RESID 119 (T): ----- -0.288 ----- 0.679 -1.812 -----
RESID 120 (H): ----- -0.251 ----- 0.682 -1.789 -----
RESID 121 (A): -1.109 -0.289 ----- -0.263 -1.588 -0.430
RESID 122 (L): -2.401 -0.160 ----- 0.190 2.534 -0.622
RESID 123 (D): 1.358 -0.031 ----- 1.437 -1.168 0.680
RESID 124 (V): -1.792 -0.225 ----- 2.701 -4.497 0.077
RESID 125 (E): 6.144 -0.082 ----- 0.435 -0.651 0.735
RESID 126 (D): 3.275 -0.736 ----- -0.517 -0.229 0.182
RESID 127 (P): ----- 0.034 ----- -0.051 0.396 -----
RESID 128 (Y): -3.198 -0.387 ----- 3.448 0.117 1.104
RESID 129 (Y): -0.836 0.703 ----- 1.669 -1.375 1.919
RESID 130 (G): 2.505 ----- ----- -0.903 ----- 0.081
RESID 131 (D): 2.731 0.542 ----- 0.249 1.103 1.341
RESID 132 (H): ----- 0.028 ----- 2.310 -0.078 -----
RESID 133 (S): -0.404 0.161 ----- -0.400 -0.537 0.552
RESID 134 (D): 1.543 0.054 ----- 0.889 0.282 -0.477
RESID 135 (F): 1.296 -0.576 ----- 3.319 0.850 0.520
RESID 136 (E): 2.723 0.068 ----- 0.470 -0.253 0.147
RESID 137 (E): 0.350 0.155 ----- -0.067 -0.316 -0.835
RESID 138 (V): 0.392 -0.248 ----- 0.590 0.119 0.219
RESID 139 (F): -1.873 -0.532 ----- 1.197 0.347 0.281
RESID 140 (A): -1.240 -0.113 ----- 0.004 -0.057 -0.281
RESID 141 (V): 0.036 0.199 ----- -0.900 0.402 0.247
RESID 142 (I): 1.794 -0.084 ----- 0.575 -0.468 0.319
RESID 143 (E): -0.511 -0.222 ----- 0.477 0.873 0.415
RESID 144 (S): -3.836 -0.058 ----- -0.010 0.485 -0.195
RESID 145 (A): -1.342 -0.231 ----- -0.705 2.646 -0.175
RESID 146 (L): -5.348 0.112 ----- -0.368 0.105 -0.760
RESID 147 (P): ----- 0.115 ----- 3.129 0.216 -----
RESID 148 (G): -3.970 ----- ----- 1.601 ----- 0.024
RESID 149 (L): 4.674 0.582 ----- 0.246 -0.029 -0.795
RESID 150 (H): 2.306 0.053 ----- 0.879 0.700 0.072
RESID 151 (D): -1.656 0.020 ----- 0.102 -0.538 -0.282
RESID 152 (W): 0.896 -0.463 ----- 1.403 -0.188 0.102
RESID 153 (V): 2.362 -0.534 ----- 0.598 0.501 0.138
RESID 154 (D): -0.336 -0.127 ----- -0.683 -0.886 -0.241
RESID 155 (E): 0.474 0.010 ----- -0.052 -0.017 -0.528
RESID 156 (R): 0.096 -0.194 ----- -0.087 -0.184 -0.407
RESID 157 (L): 1.914 -0.206 ----- -0.804 0.731 0.144
RESID 158 (A): -2.151 0.005 ----- -1.198 -0.775 -0.335
RESID 159 (R): 1.331 0.089 ----- -0.332 1.367 -0.190
RESID 160 (N): 0.831 0.126 ----- -0.720 0.373 0.316
RESID 161 (G): 0.784 ----- ----- 1.636 ----- 0.625
RESID 162 (P): ----- -0.176 ----- 0.342 0.694 -----
DATA CS_STAT_INFO N RMS: 3.244 ppm Count: 149 Average Difference: 0.357 +/- 3.235 ppm
DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 175 Average Difference: 0.039 +/- 0.386 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 161 Average Difference: -0.257 +/- 0.989 ppm
DATA CS_STAT_INFO CB RMS: 1.410 ppm Count: 147 Average Difference: -0.236 +/- 1.395 ppm
DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 149 Average Difference: -0.076 +/- 0.732 ppm
############################################################################
For conformer 18:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 116.583 3.267
RESID 1 (M): HA 4.500 4.500 4.918 -0.418
RESID 1 (M): CA 55.450 55.450 55.144 0.306
RESID 1 (M): CB 33.170 33.170 35.703 -2.533
RESID 1 (M): H 8.140 8.140 7.970 0.170
RESID 2 (S): N 117.000 117.000 115.829 1.171
RESID 2 (S): HA 4.430 4.430 4.441 -0.011
RESID 2 (S): CA 58.320 58.320 59.882 -1.562
RESID 2 (S): CB 63.990 63.990 63.883 0.107
RESID 2 (S): H 8.340 8.340 8.719 -0.379
RESID 3 (D): N 123.200 123.200 118.357 4.843
RESID 3 (D): HA 4.860 4.860 4.991 -0.131
RESID 3 (D): CA 52.880 52.880 52.253 0.627
RESID 3 (D): CB 40.800 40.800 42.248 -1.448
RESID 3 (D): H 8.260 8.260 7.967 0.293
RESID 4 (P): HA 4.400 4.400 4.466 -0.066
RESID 4 (P): CA 62.820 62.820 62.414 0.406
RESID 4 (P): CB 31.910 31.910 32.691 -0.781
RESID 5 (L): N 123.160 123.160 119.875 3.285
RESID 5 (L): HA 4.390 4.390 4.371 0.019
RESID 5 (L): CA 55.280 55.280 54.962 0.319
RESID 5 (L): CB 44.350 44.350 42.994 1.356
RESID 5 (L): H 7.670 7.670 8.154 -0.484
RESID 6 (H): N 127.160 127.160 118.469 8.691
RESID 6 (H): HA 6.030 6.030 5.215 0.815
RESID 6 (H): CA 52.900 52.900 54.956 -2.057
RESID 6 (H): CB 32.130 32.130 31.274 0.856
RESID 6 (H): H 10.080 10.080 8.747 1.333
RESID 7 (V): N 128.620 128.620 127.668 0.952
RESID 7 (V): HA 4.500 4.500 4.810 -0.310
RESID 7 (V): CA 60.800 60.800 61.008 -0.208
RESID 7 (V): CB 34.800 34.800 32.232 2.568
RESID 7 (V): H 8.930 8.930 8.473 0.457
RESID 8 (T): N 121.530 121.530 122.894 -1.364
RESID 8 (T): HA 5.270 5.270 4.597 0.673
RESID 8 (T): CA 58.520 58.520 59.214 -0.694
RESID 8 (T): CB 70.750 70.750 69.734 1.016
RESID 8 (T): H 7.970 7.970 8.837 -0.867
RESID 9 (F): N 125.360 125.360 128.929 -3.569
RESID 9 (F): HA 5.210 5.210 5.045 0.165
RESID 9 (F): CA 56.310 56.310 55.741 0.569
RESID 9 (F): CB 42.830 42.830 39.357 3.473
RESID 9 (F): H 8.180 8.180 8.112 0.068
RESID 10 (V): N 121.120 121.120 122.224 -1.104
RESID 10 (V): HA 5.360 5.360 5.205 0.155
RESID 10 (V): CA 60.420 60.420 60.763 -0.343
RESID 10 (V): CB 35.550 35.550 32.303 3.247
RESID 10 (V): H 8.710 8.710 9.258 -0.548
RESID 11 (C): N 123.270 123.270 125.867 -2.597
RESID 11 (C): HA 3.260 3.260 4.443 -1.183
RESID 11 (C): CA 57.630 57.630 56.263 1.367
RESID 11 (C): CB 30.350 30.350 31.835 -1.486
RESID 11 (C): H 7.940 7.940 8.651 -0.711
RESID 12 (T): HA 5.010 5.010 4.041 0.969
RESID 12 (T): CA 64.870 64.870 63.375 1.495
RESID 12 (T): CB 69.180 69.180 66.949 2.231
RESID 13 (G): CA 44.960 44.960 45.530 -0.570
RESID 14 (N): N 119.960 119.960 117.083 2.877
RESID 14 (N): HA 3.930 3.930 4.395 -0.465
RESID 14 (N): CA 54.870 54.870 54.316 0.554
RESID 14 (N): CB 40.670 40.670 37.548 3.122
RESID 14 (N): H 9.280 9.280 8.785 0.495
RESID 15 (I): N 101.060 101.060 109.561 -8.501
RESID 15 (I): HA 4.680 4.680 4.783 -0.103
RESID 15 (I): CA 62.790 62.790 61.435 1.355
RESID 15 (I): CB 42.140 42.140 39.320 2.820
RESID 15 (I): H 7.100 7.100 7.841 -0.741
RESID 16 (C): N 116.020 116.020 119.743 -3.723
RESID 16 (C): HA 4.940 4.940 4.703 0.237
RESID 16 (C): CA 60.060 60.060 60.288 -0.228
RESID 16 (C): CB 28.950 28.950 28.751 0.199
RESID 16 (C): H 7.700 7.700 8.076 -0.376
RESID 18 (S): N 122.340 122.340 114.825 7.515
RESID 18 (S): HA 3.810 3.810 4.234 -0.424
RESID 18 (S): CA 62.710 62.710 63.495 -0.785
RESID 18 (S): CB 64.860 64.860 61.040 3.820
RESID 18 (S): H 11.420 11.420 8.528 2.892
RESID 19 (P): HA 3.970 3.970 4.073 -0.103
RESID 19 (P): CA 65.030 65.030 65.018 0.012
RESID 19 (P): CB 28.690 28.690 30.973 -2.283
RESID 20 (M): N 112.430 112.430 118.224 -5.794
RESID 20 (M): HA 3.730 3.730 3.899 -0.169
RESID 20 (M): CA 60.160 60.160 59.712 0.448
RESID 20 (M): CB 33.040 33.040 32.163 0.877
RESID 20 (M): H 6.310 6.310 7.516 -1.206
RESID 21 (A): N 117.800 117.800 119.807 -2.007
RESID 21 (A): HA 3.400 3.400 3.807 -0.407
RESID 21 (A): CA 54.990 54.990 54.572 0.418
RESID 21 (A): CB 16.490 16.490 17.606 -1.116
RESID 21 (A): H 6.550 6.550 7.439 -0.889
RESID 22 (E): N 115.520 115.520 118.723 -3.203
RESID 22 (E): HA 3.680 3.680 4.145 -0.465
RESID 22 (E): CA 59.550 59.550 59.740 -0.190
RESID 22 (E): CB 29.790 29.790 29.795 -0.005
RESID 22 (E): H 7.800 7.800 7.629 0.171
RESID 23 (K): N 114.220 114.220 116.386 -2.166
RESID 23 (K): HA 4.000 4.000 4.170 -0.170
RESID 23 (K): CA 57.760 57.760 58.081 -0.321
RESID 23 (K): CB 30.800 30.800 32.401 -1.601
RESID 23 (K): H 8.040 8.040 7.530 0.510
RESID 24 (M): N 115.250 115.250 119.663 -4.413
RESID 24 (M): HA 3.950 3.950 3.717 0.233
RESID 24 (M): CA 57.980 57.980 58.961 -0.981
RESID 24 (M): CB 35.500 35.500 32.400 3.100
RESID 24 (M): H 7.610 7.610 7.571 0.039
RESID 25 (F): N 119.090 119.090 116.395 2.695
RESID 25 (F): HA 4.340 4.340 4.622 -0.282
RESID 25 (F): CA 60.030 60.030 60.097 -0.067
RESID 25 (F): CB 39.460 39.460 37.479 1.981
RESID 25 (F): H 8.560 8.560 7.968 0.592
RESID 26 (A): N 117.830 117.830 122.405 -4.575
RESID 26 (A): HA 3.930 3.930 3.566 0.364
RESID 26 (A): CA 56.060 56.060 55.008 1.052
RESID 26 (A): CB 18.410 18.410 17.829 0.581
RESID 26 (A): H 8.800 8.800 7.207 1.593
RESID 27 (Q): N 117.550 117.550 118.291 -0.741
RESID 27 (Q): HA 4.050 4.050 4.051 -0.001
RESID 27 (Q): CA 59.610 59.610 58.841 0.769
RESID 27 (Q): CB 28.450 28.450 27.943 0.507
RESID 27 (Q): H 7.690 7.690 7.811 -0.121
RESID 28 (Q): N 117.530 117.530 119.779 -2.249
RESID 28 (Q): HA 4.140 4.140 4.104 0.035
RESID 28 (Q): CA 59.180 59.180 58.823 0.357
RESID 28 (Q): CB 28.110 28.110 28.931 -0.821
RESID 28 (Q): H 8.210 8.210 7.574 0.636
RESID 29 (L): N 119.330 119.330 120.591 -1.261
RESID 29 (L): HA 3.930 3.930 3.992 -0.062
RESID 29 (L): CA 58.080 58.080 58.246 -0.166
RESID 29 (L): CB 41.900 41.900 41.344 0.556
RESID 29 (L): H 8.540 8.540 8.409 0.131
RESID 30 (R): N 120.880 120.880 118.017 2.863
RESID 30 (R): HA 3.970 3.970 4.048 -0.078
RESID 30 (R): CA 59.790 59.790 59.067 0.723
RESID 30 (R): CB 29.520 29.520 29.268 0.252
RESID 30 (R): H 8.050 8.050 8.031 0.019
RESID 31 (H): N 119.770 119.770 118.583 1.187
RESID 31 (H): HA 4.550 4.550 4.450 0.100
RESID 31 (H): CA 58.080 58.080 58.739 -0.659
RESID 31 (H): CB 30.710 30.710 30.260 0.450
RESID 31 (H): H 8.440 8.440 8.121 0.319
RESID 32 (R): N 115.430 115.430 116.989 -1.559
RESID 32 (R): HA 4.590 4.590 4.479 0.111
RESID 32 (R): CA 55.970 55.970 56.142 -0.172
RESID 32 (R): CB 31.220 31.220 31.727 -0.506
RESID 32 (R): H 7.500 7.500 7.862 -0.362
RESID 33 (G): N 106.730 106.730 108.625 -1.895
RESID 33 (G): CA 46.200 46.200 45.112 1.088
RESID 33 (G): H 7.750 7.750 8.283 -0.533
RESID 34 (L): N 119.980 119.980 117.818 2.162
RESID 34 (L): HA 4.680 4.680 4.847 -0.167
RESID 34 (L): CA 54.150 54.150 53.704 0.446
RESID 34 (L): CB 43.190 43.190 42.211 0.979
RESID 34 (L): H 7.980 7.980 8.545 -0.565
RESID 35 (G): N 108.660 108.660 109.084 -0.424
RESID 35 (G): CA 47.100 47.100 47.858 -0.758
RESID 35 (G): H 8.830 8.830 7.860 0.970
RESID 36 (D): N 115.360 115.360 118.490 -3.130
RESID 36 (D): HA 4.770 4.770 4.629 0.141
RESID 36 (D): CA 54.390 54.390 54.971 -0.581
RESID 36 (D): CB 41.170 41.170 40.922 0.248
RESID 36 (D): H 8.300 8.300 8.066 0.234
RESID 37 (A): N 121.460 121.460 119.162 2.298
RESID 37 (A): HA 4.310 4.310 4.216 0.094
RESID 37 (A): CA 52.950 52.950 52.981 -0.031
RESID 37 (A): CB 20.850 20.850 20.285 0.565
RESID 37 (A): H 7.380 7.380 7.654 -0.274
RESID 38 (V): N 115.660 115.660 115.686 -0.026
RESID 38 (V): HA 4.800 4.800 4.524 0.276
RESID 38 (V): CA 60.040 60.040 60.515 -0.475
RESID 38 (V): CB 35.190 35.190 34.856 0.334
RESID 38 (V): H 7.100 7.100 8.056 -0.956
RESID 39 (R): N 129.230 129.230 129.891 -0.661
RESID 39 (R): HA 4.540 4.540 4.529 0.011
RESID 39 (R): CA 54.710 54.710 53.027 1.683
RESID 39 (R): CB 32.320 32.320 29.162 3.158
RESID 39 (R): H 9.730 9.730 8.596 1.134
RESID 40 (V): N 126.240 126.240 124.808 1.432
RESID 40 (V): HA 5.690 5.690 4.824 0.866
RESID 40 (V): CA 60.560 60.560 60.773 -0.213
RESID 40 (V): CB 33.940 33.940 32.959 0.981
RESID 40 (V): H 8.610 8.610 8.178 0.432
RESID 41 (T): N 117.310 117.310 116.881 0.429
RESID 41 (T): HA 4.890 4.890 4.835 0.055
RESID 41 (T): CA 60.300 60.300 60.402 -0.102
RESID 41 (T): CB 73.890 73.890 71.159 2.731
RESID 41 (T): H 8.870 8.870 8.632 0.238
RESID 42 (S): N 109.960 109.960 113.961 -4.001
RESID 42 (S): HA 5.720 5.720 5.196 0.524
RESID 42 (S): CA 58.090 58.090 57.696 0.394
RESID 42 (S): CB 65.870 65.870 66.697 -0.827
RESID 42 (S): H 8.060 8.060 8.543 -0.483
RESID 43 (A): N 119.200 119.200 120.253 -1.053
RESID 43 (A): HA 4.260 4.260 5.047 -0.787
RESID 43 (A): CA 51.180 51.180 51.797 -0.617
RESID 43 (A): CB 20.830 20.830 22.082 -1.252
RESID 43 (A): H 8.710 8.710 9.057 -0.347
RESID 44 (G): N 104.090 104.090 106.481 -2.391
RESID 44 (G): CA 42.540 42.540 43.949 -1.409
RESID 44 (G): H 8.670 8.670 8.249 0.421
RESID 45 (T): N 114.060 114.060 116.861 -2.801
RESID 45 (T): HA 4.080 4.080 4.111 -0.031
RESID 45 (T): CA 64.680 64.680 64.786 -0.106
RESID 45 (T): CB 67.880 67.880 68.544 -0.664
RESID 45 (T): H 9.120 9.120 8.431 0.689
RESID 46 (G): N 110.380 110.380 108.445 1.935
RESID 46 (G): CA 43.830 43.830 44.036 -0.206
RESID 46 (G): H 8.930 8.930 8.226 0.704
RESID 47 (N): N 113.440 113.440 117.383 -3.943
RESID 47 (N): HA 4.490 4.490 4.333 0.157
RESID 47 (N): CA 51.760 51.760 54.187 -2.427
RESID 47 (N): CB 38.850 38.850 36.920 1.930
RESID 47 (N): H 7.600 7.600 7.653 -0.053
RESID 48 (W): N 117.300 117.300 121.349 -4.049
RESID 48 (W): HA 3.900 3.900 4.362 -0.462
RESID 48 (W): CA 60.860 60.860 60.112 0.748
RESID 48 (W): CB 28.520 28.520 29.076 -0.555
RESID 48 (W): H 6.920 6.920 8.631 -1.711
RESID 49 (H): N 111.590 111.590 114.545 -2.955
RESID 49 (H): HA 4.880 4.880 4.819 0.061
RESID 49 (H): CA 53.860 53.860 55.405 -1.545
RESID 49 (H): CB 31.040 31.040 29.771 1.268
RESID 49 (H): H 8.620 8.620 8.452 0.168
RESID 50 (V): N 119.010 119.010 121.094 -2.084
RESID 50 (V): HA 3.200 3.200 3.781 -0.581
RESID 50 (V): CA 65.680 65.680 64.751 0.929
RESID 50 (V): CB 31.390 31.390 31.297 0.093
RESID 50 (V): H 6.880 6.880 7.361 -0.481
RESID 51 (G): N 115.450 115.450 116.681 -1.231
RESID 51 (G): CA 44.940 44.940 45.326 -0.386
RESID 51 (G): H 9.120 9.120 9.034 0.086
RESID 52 (S): N 116.620 116.620 115.620 1.000
RESID 52 (S): HA 4.610 4.610 4.630 -0.020
RESID 52 (S): CA 59.310 59.310 57.718 1.592
RESID 52 (S): CB 64.630 64.630 65.242 -0.612
RESID 52 (S): H 8.430 8.430 7.952 0.478
RESID 53 (C): N 118.690 118.690 117.820 0.870
RESID 53 (C): HA 5.100 5.100 5.435 -0.335
RESID 53 (C): CA 57.670 57.670 55.962 1.708
RESID 53 (C): CB 28.350 28.350 31.469 -3.119
RESID 53 (C): H 8.170 8.170 8.358 -0.188
RESID 54 (A): N 118.580 118.580 123.958 -5.378
RESID 54 (A): HA 4.120 4.120 4.245 -0.125
RESID 54 (A): CA 52.640 52.640 52.956 -0.316
RESID 54 (A): CB 16.630 16.630 19.387 -2.757
RESID 54 (A): H 8.420 8.420 8.593 -0.173
RESID 55 (D): N 121.500 121.500 122.760 -1.260
RESID 55 (D): HA 4.340 4.340 4.497 -0.157
RESID 55 (D): CA 55.050 55.050 54.367 0.683
RESID 55 (D): CB 46.060 46.060 43.126 2.934
RESID 55 (D): H 8.470 8.470 8.524 -0.054
RESID 56 (E): N 127.840 127.840 126.226 1.614
RESID 56 (E): HA 4.040 4.040 3.822 0.218
RESID 56 (E): CA 59.640 59.640 59.283 0.357
RESID 56 (E): CB 29.500 29.500 29.288 0.212
RESID 56 (E): H 9.230 9.230 8.814 0.416
RESID 57 (R): N 120.820 120.820 118.073 2.747
RESID 57 (R): HA 3.810 3.810 3.656 0.154
RESID 57 (R): CA 58.150 58.150 58.503 -0.353
RESID 57 (R): CB 27.270 27.270 28.996 -1.726
RESID 57 (R): H 9.220 9.220 8.958 0.262
RESID 58 (A): N 121.590 121.590 122.202 -0.612
RESID 58 (A): HA 4.160 4.160 4.137 0.023
RESID 58 (A): CA 54.780 54.780 54.407 0.373
RESID 58 (A): CB 18.490 18.490 18.118 0.372
RESID 58 (A): H 6.680 6.680 7.568 -0.888
RESID 59 (A): N 118.970 118.970 121.693 -2.723
RESID 59 (A): HA 3.860 3.860 3.953 -0.093
RESID 59 (A): CA 55.020 55.020 55.210 -0.190
RESID 59 (A): CB 18.070 18.070 18.370 -0.300
RESID 59 (A): H 8.540 8.540 8.223 0.317
RESID 60 (G): N 104.160 104.160 107.063 -2.903
RESID 60 (G): CA 47.270 47.270 47.096 0.173
RESID 60 (G): H 8.210 8.210 7.981 0.229
RESID 61 (V): N 122.820 122.820 123.056 -0.236
RESID 61 (V): HA 3.850 3.850 3.694 0.156
RESID 61 (V): CA 66.250 66.250 66.230 0.020
RESID 61 (V): CB 31.890 31.890 31.209 0.681
RESID 61 (V): H 7.310 7.310 8.060 -0.750
RESID 62 (L): N 120.310 120.310 119.035 1.275
RESID 62 (L): HA 3.980 3.980 4.304 -0.324
RESID 62 (L): CA 58.950 58.950 58.601 0.349
RESID 62 (L): CB 41.500 41.500 41.292 0.208
RESID 62 (L): H 8.090 8.090 8.399 -0.309
RESID 63 (R): N 119.440 119.440 120.070 -0.630
RESID 63 (R): HA 4.180 4.180 4.255 -0.075
RESID 63 (R): CA 59.450 59.450 59.033 0.417
RESID 63 (R): CB 30.380 30.380 29.599 0.781
RESID 63 (R): H 8.740 8.740 8.475 0.265
RESID 64 (A): N 122.560 122.560 121.534 1.026
RESID 64 (A): HA 4.030 4.030 4.102 -0.072
RESID 64 (A): CA 54.540 54.540 54.120 0.420
RESID 64 (A): CB 18.080 18.080 18.323 -0.243
RESID 64 (A): H 7.910 7.910 7.897 0.013
RESID 65 (H): N 112.690 112.690 115.055 -2.365
RESID 65 (H): HA 4.640 4.640 4.659 -0.019
RESID 65 (H): CA 55.500 55.500 55.919 -0.419
RESID 65 (H): CB 30.320 30.320 29.960 0.360
RESID 65 (H): H 7.410 7.410 7.902 -0.492
RESID 66 (G): N 107.440 107.440 107.296 0.144
RESID 66 (G): CA 46.360 46.360 45.322 1.038
RESID 66 (G): H 7.850 7.850 7.573 0.277
RESID 67 (Y): N 119.940 119.940 120.398 -0.458
RESID 67 (Y): HA 4.800 4.800 4.723 0.077
RESID 67 (Y): CA 57.100 57.100 56.493 0.607
RESID 67 (Y): CB 39.860 39.860 38.756 1.104
RESID 67 (Y): H 8.380 8.380 8.307 0.073
RESID 68 (P): HA 4.560 4.560 4.454 0.106
RESID 68 (P): CA 62.600 62.600 63.206 -0.606
RESID 68 (P): CB 32.810 32.810 32.370 0.440
RESID 69 (T): N 100.660 100.660 107.827 -7.167
RESID 69 (T): HA 4.300 4.300 4.455 -0.155
RESID 69 (T): CA 61.250 61.250 61.280 -0.030
RESID 69 (T): CB 70.740 70.740 69.801 0.939
RESID 69 (T): H 7.860 7.860 8.088 -0.228
RESID 70 (D): N 122.880 122.880 122.710 0.170
RESID 70 (D): HA 4.410 4.410 4.979 -0.569
RESID 70 (D): CA 55.870 55.870 53.781 2.089
RESID 70 (D): CB 40.970 40.970 42.682 -1.712
RESID 70 (D): H 7.940 7.940 7.953 -0.013
RESID 71 (H): N 121.720 121.720 123.039 -1.319
RESID 71 (H): HA 4.700 4.700 4.876 -0.176
RESID 71 (H): CA 57.390 57.390 55.474 1.916
RESID 71 (H): CB 35.340 35.340 32.833 2.507
RESID 71 (H): H 8.000 8.000 8.111 -0.111
RESID 72 (R): N 125.760 125.760 123.443 2.317
RESID 72 (R): HA 4.290 4.290 4.958 -0.668
RESID 72 (R): CA 54.430 54.430 54.010 0.420
RESID 72 (R): CB 32.310 32.310 31.834 0.476
RESID 72 (R): H 7.230 7.230 8.194 -0.964
RESID 73 (A): N 127.970 127.970 129.593 -1.623
RESID 73 (A): HA 4.630 4.630 4.275 0.355
RESID 73 (A): CA 52.180 52.180 52.604 -0.424
RESID 73 (A): CB 18.900 18.900 20.189 -1.289
RESID 73 (A): H 9.090 9.090 8.017 1.073
RESID 74 (A): N 126.090 126.090 125.205 0.885
RESID 74 (A): HA 4.790 4.790 4.801 -0.011
RESID 74 (A): CA 50.970 50.970 50.367 0.603
RESID 74 (A): CB 23.620 23.620 21.678 1.942
RESID 74 (A): H 9.410 9.410 8.162 1.248
RESID 75 (Q): N 123.260 123.260 118.911 4.349
RESID 75 (Q): HA 4.950 4.950 4.696 0.254
RESID 75 (Q): CA 53.550 53.550 53.865 -0.315
RESID 75 (Q): CB 30.050 30.050 31.358 -1.308
RESID 75 (Q): H 8.800 8.800 8.368 0.432
RESID 76 (V): N 125.510 125.510 123.434 2.076
RESID 76 (V): HA 3.300 3.300 3.422 -0.122
RESID 76 (V): CA 63.580 63.580 63.661 -0.081
RESID 76 (V): CB 32.490 32.490 30.820 1.669
RESID 76 (V): H 8.550 8.550 7.957 0.593
RESID 77 (G): N 121.850 121.850 115.989 5.861
RESID 77 (G): CA 43.840 43.840 44.289 -0.449
RESID 77 (G): H 10.930 10.930 8.253 2.677
RESID 78 (T): N 115.210 115.210 116.318 -1.108
RESID 78 (T): HA 3.700 3.700 3.994 -0.294
RESID 78 (T): CA 66.440 66.440 67.253 -0.813
RESID 78 (T): CB 68.770 68.770 68.582 0.188
RESID 78 (T): H 8.540 8.540 8.441 0.099
RESID 79 (E): N 119.360 119.360 119.401 -0.041
RESID 79 (E): HA 3.960 3.960 4.041 -0.081
RESID 79 (E): CA 59.030 59.030 59.027 0.003
RESID 79 (E): CB 29.060 29.060 28.450 0.610
RESID 79 (E): H 9.110 9.110 8.953 0.157
RESID 80 (H): N 118.380 118.380 117.443 0.937
RESID 80 (H): HA 3.940 3.940 4.254 -0.314
RESID 80 (H): CA 60.420 60.420 58.995 1.425
RESID 80 (H): CB 30.930 30.930 30.102 0.827
RESID 80 (H): H 7.040 7.040 7.474 -0.434
RESID 81 (L): N 114.010 114.010 120.085 -6.075
RESID 81 (L): HA 3.900 3.900 4.097 -0.197
RESID 81 (L): CA 56.680 56.680 56.874 -0.195
RESID 81 (L): CB 40.730 40.730 41.486 -0.756
RESID 81 (L): H 7.850 7.850 8.285 -0.435
RESID 82 (A): N 119.050 119.050 117.667 1.383
RESID 82 (A): HA 4.390 4.390 4.285 0.105
RESID 82 (A): CA 51.200 51.200 51.279 -0.079
RESID 82 (A): CB 19.180 19.180 18.944 0.236
RESID 82 (A): H 6.950 6.950 7.402 -0.452
RESID 83 (A): N 122.500 122.500 122.017 0.483
RESID 83 (A): HA 3.760 3.760 4.323 -0.563
RESID 83 (A): CA 53.350 53.350 51.542 1.808
RESID 83 (A): CB 17.320 17.320 19.538 -2.218
RESID 83 (A): H 7.280 7.280 7.269 0.011
RESID 84 (D): N 118.740 118.740 120.376 -1.636
RESID 84 (D): HA 4.410 4.410 4.736 -0.326
RESID 84 (D): CA 57.640 57.640 56.359 1.281
RESID 84 (D): CB 42.900 42.900 41.984 0.916
RESID 84 (D): H 8.440 8.440 8.998 -0.558
RESID 85 (L): N 115.180 115.180 119.053 -3.873
RESID 85 (L): HA 4.180 4.180 4.884 -0.704
RESID 85 (L): CA 55.040 55.040 53.965 1.075
RESID 85 (L): CB 45.170 45.170 44.700 0.470
RESID 85 (L): H 7.280 7.280 8.264 -0.984
RESID 86 (L): N 128.140 128.140 127.470 0.670
RESID 86 (L): HA 4.690 4.690 4.916 -0.226
RESID 86 (L): CA 55.380 55.380 53.775 1.605
RESID 86 (L): CB 42.170 42.170 42.562 -0.392
RESID 86 (L): H 8.780 8.780 9.138 -0.358
RESID 87 (V): N 122.630 122.630 127.156 -4.526
RESID 87 (V): HA 4.630 4.630 4.834 -0.204
RESID 87 (V): CA 59.910 59.910 61.952 -2.042
RESID 87 (V): CB 30.840 30.840 31.789 -0.949
RESID 87 (V): H 9.010 9.010 9.001 0.009
RESID 88 (A): N 129.820 129.820 131.115 -1.295
RESID 88 (A): HA 4.520 4.520 4.868 -0.348
RESID 88 (A): CA 50.780 50.780 51.395 -0.615
RESID 88 (A): CB 20.780 20.780 21.029 -0.249
RESID 88 (A): H 8.590 8.590 9.254 -0.664
RESID 89 (L): N 129.280 129.280 120.689 8.591
RESID 89 (L): HA 4.310 4.310 4.508 -0.198
RESID 89 (L): CA 55.450 55.450 55.326 0.124
RESID 89 (L): CB 38.020 38.020 42.009 -3.989
RESID 89 (L): H 8.570 8.570 8.601 -0.031
RESID 90 (D): N 126.910 126.910 115.818 11.092
RESID 90 (D): HA 4.800 4.800 4.848 -0.048
RESID 90 (D): CA 52.950 52.950 53.339 -0.389
RESID 90 (D): CB 43.810 43.810 44.012 -0.202
RESID 90 (D): H 11.450 11.450 7.507 3.943
RESID 91 (R): N 116.950 116.950 121.039 -4.089
RESID 91 (R): HA 4.020 4.020 3.945 0.075
RESID 91 (R): CA 58.830 58.830 59.613 -0.783
RESID 91 (R): CB 30.280 30.280 29.936 0.344
RESID 91 (R): H 8.650 8.650 8.180 0.470
RESID 92 (N): N 120.740 120.740 118.332 2.408
RESID 92 (N): HA 4.380 4.380 4.478 -0.098
RESID 92 (N): CA 56.130 56.130 55.784 0.346
RESID 92 (N): CB 37.620 37.620 37.433 0.187
RESID 92 (N): H 8.610 8.610 8.522 0.088
RESID 93 (H): N 121.170 121.170 120.293 0.877
RESID 93 (H): HA 4.190 4.190 4.295 -0.105
RESID 93 (H): CA 59.510 59.510 58.773 0.737
RESID 93 (H): CB 31.380 31.380 29.427 1.953
RESID 93 (H): H 7.430 7.430 7.727 -0.297
RESID 94 (A): N 118.270 118.270 121.140 -2.870
RESID 94 (A): HA 3.740 3.740 3.951 -0.211
RESID 94 (A): CA 55.500 55.500 55.468 0.032
RESID 94 (A): CB 17.970 17.970 18.332 -0.362
RESID 94 (A): H 7.190 7.190 7.952 -0.762
RESID 95 (R): N 117.190 117.190 119.210 -2.020
RESID 95 (R): HA 3.910 3.910 4.044 -0.134
RESID 95 (R): CA 59.500 59.500 59.273 0.227
RESID 95 (R): CB 30.230 30.230 30.059 0.171
RESID 95 (R): H 7.600 7.600 7.568 0.032
RESID 96 (L): N 120.700 120.700 119.568 1.132
RESID 96 (L): HA 4.080 4.080 3.993 0.087
RESID 96 (L): CA 57.900 57.900 57.703 0.197
RESID 96 (L): CB 41.340 41.340 41.702 -0.362
RESID 96 (L): H 7.990 7.990 8.032 -0.042
RESID 97 (L): N 118.390 118.390 118.685 -0.295
RESID 97 (L): HA 3.910 3.910 3.843 0.067
RESID 97 (L): CA 58.100 58.100 58.101 -0.001
RESID 97 (L): CB 41.890 41.890 41.193 0.697
RESID 97 (L): H 8.210 8.210 8.311 -0.101
RESID 98 (R): N 117.470 117.470 118.106 -0.636
RESID 98 (R): HA 4.480 4.480 4.058 0.422
RESID 98 (R): CA 58.360 58.360 59.018 -0.658
RESID 98 (R): CB 28.740 28.740 29.573 -0.833
RESID 98 (R): H 7.740 7.740 7.820 -0.080
RESID 99 (Q): N 121.400 121.400 118.792 2.608
RESID 99 (Q): HA 4.070 4.070 4.175 -0.105
RESID 99 (Q): CA 58.680 58.680 58.159 0.521
RESID 99 (Q): CB 28.320 28.320 28.216 0.104
RESID 99 (Q): H 8.030 8.030 7.901 0.129
RESID 100 (L): N 118.940 118.940 116.979 1.961
RESID 100 (L): HA 4.260 4.260 4.219 0.041
RESID 100 (L): CA 55.460 55.460 55.316 0.144
RESID 100 (L): CB 42.240 42.240 42.347 -0.107
RESID 100 (L): H 7.780 7.780 7.982 -0.202
RESID 101 (G): N 105.740 105.740 103.993 1.747
RESID 101 (G): CA 45.030 45.030 44.313 0.717
RESID 101 (G): H 7.700 7.700 7.567 0.133
RESID 102 (V): N 122.330 122.330 121.171 1.159
RESID 102 (V): HA 3.630 3.630 4.050 -0.420
RESID 102 (V): CA 63.600 63.600 62.408 1.192
RESID 102 (V): CB 31.490 31.490 33.189 -1.699
RESID 102 (V): H 7.520 7.520 7.937 -0.417
RESID 103 (E): N 128.990 128.990 114.512 14.478
RESID 103 (E): HA 4.170 4.170 4.439 -0.269
RESID 103 (E): CA 56.920 56.920 55.038 1.882
RESID 103 (E): CB 28.950 28.950 32.792 -3.842
RESID 103 (E): H 9.210 9.210 8.070 1.140
RESID 104 (A): N 124.410 124.410 123.354 1.056
RESID 104 (A): HA 3.760 3.760 4.157 -0.397
RESID 104 (A): CA 55.640 55.640 54.929 0.711
RESID 104 (A): CB 18.140 18.140 18.391 -0.251
RESID 104 (A): H 8.500 8.500 8.725 -0.225
RESID 105 (A): N 115.110 115.110 119.608 -4.498
RESID 105 (A): HA 4.130 4.130 4.255 -0.125
RESID 105 (A): CA 54.040 54.040 54.578 -0.538
RESID 105 (A): CB 19.060 19.060 18.403 0.657
RESID 105 (A): H 8.270 8.270 8.250 0.020
RESID 106 (R): N 115.080 115.080 114.359 0.721
RESID 106 (R): HA 4.460 4.460 4.850 -0.390
RESID 106 (R): CA 56.510 56.510 56.701 -0.191
RESID 106 (R): CB 32.370 32.370 31.834 0.536
RESID 106 (R): H 7.740 7.740 7.748 -0.008
RESID 107 (V): N 118.170 118.170 121.616 -3.446
RESID 107 (V): HA 5.070 5.070 4.080 0.990
RESID 107 (V): CA 60.640 60.640 62.408 -1.768
RESID 107 (V): CB 33.600 33.600 32.670 0.930
RESID 107 (V): H 7.290 7.290 8.227 -0.937
RESID 108 (R): N 124.250 124.250 127.708 -3.458
RESID 108 (R): HA 4.620 4.620 4.607 0.013
RESID 108 (R): CA 51.890 51.890 52.907 -1.017
RESID 108 (R): CB 34.980 34.980 34.141 0.839
RESID 108 (R): H 8.420 8.420 9.194 -0.774
RESID 109 (M): N 119.570 119.570 121.434 -1.864
RESID 109 (M): HA 4.960 4.960 4.975 -0.015
RESID 109 (M): CA 53.820 53.820 54.269 -0.449
RESID 109 (M): CB 30.680 30.680 32.378 -1.698
RESID 109 (M): H 8.890 8.890 8.551 0.339
RESID 110 (L): N 128.660 128.660 126.674 1.986
RESID 110 (L): HA 3.960 3.960 4.295 -0.335
RESID 110 (L): CA 59.600 59.600 58.837 0.763
RESID 110 (L): CB 41.080 41.080 41.968 -0.888
RESID 110 (L): H 9.200 9.200 8.945 0.255
RESID 111 (R): N 111.910 111.910 116.247 -4.337
RESID 111 (R): HA 3.950 3.950 4.075 -0.125
RESID 111 (R): CA 59.920 59.920 58.642 1.278
RESID 111 (R): CB 28.500 28.500 29.639 -1.139
RESID 111 (R): H 8.930 8.930 8.653 0.277
RESID 112 (S): N 114.800 114.800 115.622 -0.822
RESID 112 (S): HA 4.290 4.290 4.278 0.012
RESID 112 (S): CA 60.880 60.880 59.889 0.991
RESID 112 (S): CB 63.190 63.190 62.560 0.630
RESID 112 (S): H 7.680 7.680 7.651 0.029
RESID 113 (F): N 119.260 119.260 118.444 0.816
RESID 113 (F): HA 4.350 4.350 4.480 -0.130
RESID 113 (F): CA 59.930 59.930 59.262 0.668
RESID 113 (F): CB 39.720 39.720 39.733 -0.013
RESID 113 (F): H 7.600 7.600 7.567 0.033
RESID 114 (D): N 121.170 121.170 121.504 -0.334
RESID 114 (D): HA 5.020 5.020 4.904 0.116
RESID 114 (D): CA 51.100 51.100 52.592 -1.492
RESID 114 (D): CB 42.510 42.510 41.604 0.906
RESID 114 (D): H 7.430 7.430 7.530 -0.100
RESID 115 (P): HA 4.490 4.490 4.376 0.114
RESID 115 (P): CA 64.350 64.350 64.249 0.101
RESID 115 (P): CB 32.270 32.270 32.178 0.092
RESID 116 (R): N 117.910 117.910 117.202 0.708
RESID 116 (R): HA 4.270 4.270 4.373 -0.103
RESID 116 (R): CA 56.450 56.450 56.164 0.286
RESID 116 (R): CB 29.960 29.960 30.416 -0.456
RESID 116 (R): H 8.580 8.580 7.895 0.685
RESID 117 (S): N 116.130 116.130 116.711 -0.581
RESID 117 (S): HA 3.980 3.980 4.354 -0.374
RESID 117 (S): CA 59.790 59.790 59.198 0.592
RESID 117 (S): CB 63.760 63.760 62.138 1.622
RESID 117 (S): H 7.950 7.950 7.411 0.539
RESID 118 (G): N 110.080 110.080 115.716 -5.636
RESID 118 (G): CA 45.370 45.370 46.558 -1.188
RESID 118 (G): H 8.150 8.150 8.154 -0.004
RESID 119 (T): HA 4.020 4.020 4.268 -0.248
RESID 119 (T): CA 63.290 63.290 61.405 1.885
RESID 119 (T): CB 69.140 69.140 70.015 -0.875
RESID 120 (H): HA 4.570 4.570 4.465 0.105
RESID 120 (H): CA 56.010 56.010 55.830 0.180
RESID 120 (H): CB 30.990 30.990 30.195 0.795
RESID 121 (A): N 125.880 125.880 128.932 -3.052
RESID 121 (A): HA 4.340 4.340 4.429 -0.089
RESID 121 (A): CA 51.510 51.510 51.313 0.197
RESID 121 (A): CB 18.600 18.600 18.873 -0.273
RESID 121 (A): H 7.980 7.980 8.641 -0.661
RESID 122 (L): N 119.810 119.810 121.682 -1.872
RESID 122 (L): HA 4.280 4.280 4.469 -0.189
RESID 122 (L): CA 54.490 54.490 54.259 0.231
RESID 122 (L): CB 43.700 43.700 41.346 2.353
RESID 122 (L): H 7.810 7.810 8.196 -0.386
RESID 123 (D): N 119.050 119.050 116.532 2.518
RESID 123 (D): HA 4.570 4.570 4.564 0.006
RESID 123 (D): CA 55.320 55.320 53.783 1.537
RESID 123 (D): CB 42.670 42.670 43.662 -0.992
RESID 123 (D): H 8.270 8.270 7.485 0.785
RESID 124 (V): N 121.970 121.970 122.142 -0.172
RESID 124 (V): HA 4.260 4.260 4.394 -0.134
RESID 124 (V): CA 62.310 62.310 60.062 2.248
RESID 124 (V): CB 30.780 30.780 34.608 -3.828
RESID 124 (V): H 7.930 7.930 7.983 -0.053
RESID 125 (E): N 129.490 129.490 123.412 6.078
RESID 125 (E): HA 4.080 4.080 4.197 -0.117
RESID 125 (E): CA 57.010 57.010 56.197 0.813
RESID 125 (E): CB 29.800 29.800 30.768 -0.968
RESID 125 (E): H 9.100 9.100 8.356 0.744
RESID 126 (D): N 122.300 122.300 119.800 2.500
RESID 126 (D): HA 4.110 4.110 4.773 -0.663
RESID 126 (D): CA 51.720 51.720 52.024 -0.304
RESID 126 (D): CB 42.520 42.520 42.986 -0.466
RESID 126 (D): H 8.630 8.630 8.399 0.231
RESID 127 (P): HA 4.550 4.550 3.228 1.322
RESID 127 (P): CA 62.600 62.600 62.553 0.047
RESID 127 (P): CB 30.980 30.980 29.832 1.148
RESID 128 (Y): N 122.380 122.380 121.789 0.591
RESID 128 (Y): HA 3.800 3.800 4.556 -0.756
RESID 128 (Y): CA 63.120 63.120 55.496 7.624
RESID 128 (Y): CB 39.390 39.390 36.147 3.243
RESID 128 (Y): H 8.670 8.670 7.093 1.577
RESID 129 (Y): N 116.300 116.300 118.435 -2.135
RESID 129 (Y): HA 4.490 4.490 4.875 -0.385
RESID 129 (Y): CA 58.480 58.480 56.845 1.635
RESID 129 (Y): CB 36.660 36.660 38.732 -2.072
RESID 129 (Y): H 8.680 8.680 7.028 1.652
RESID 130 (G): N 110.870 110.870 109.694 1.176
RESID 130 (G): CA 44.080 44.080 45.378 -1.298
RESID 130 (G): H 8.060 8.060 8.009 0.051
RESID 131 (D): N 121.590 121.590 119.125 2.465
RESID 131 (D): HA 5.070 5.070 4.692 0.378
RESID 131 (D): CA 52.000 52.000 52.268 -0.268
RESID 131 (D): CB 43.600 43.600 42.587 1.013
RESID 131 (D): H 9.290 9.290 7.835 1.455
RESID 132 (H): HA 4.110 4.110 3.720 0.390
RESID 132 (H): CA 61.570 61.570 59.456 2.114
RESID 132 (H): CB 30.480 30.480 30.203 0.277
RESID 133 (S): N 115.370 115.370 112.972 2.398
RESID 133 (S): HA 4.180 4.180 3.947 0.233
RESID 133 (S): CA 62.070 62.070 60.856 1.214
RESID 133 (S): CB 62.160 62.160 62.659 -0.499
RESID 133 (S): H 8.420 8.420 8.393 0.027
RESID 134 (D): N 123.360 123.360 123.062 0.298
RESID 134 (D): HA 4.530 4.530 4.371 0.159
RESID 134 (D): CA 58.040 58.040 56.751 1.289
RESID 134 (D): CB 40.810 40.810 40.351 0.459
RESID 134 (D): H 7.980 7.980 7.545 0.435
RESID 135 (F): N 118.940 118.940 118.180 0.760
RESID 135 (F): HA 3.800 3.800 4.299 -0.499
RESID 135 (F): CA 62.820 62.820 59.139 3.681
RESID 135 (F): CB 39.350 39.350 37.863 1.487
RESID 135 (F): H 7.850 7.850 6.953 0.897
RESID 136 (E): N 121.410 121.410 118.856 2.554
RESID 136 (E): HA 4.180 4.180 4.044 0.136
RESID 136 (E): CA 59.500 59.500 59.123 0.377
RESID 136 (E): CB 28.990 28.990 29.017 -0.027
RESID 136 (E): H 8.150 8.150 7.871 0.279
RESID 137 (E): N 121.530 121.530 121.464 0.066
RESID 137 (E): HA 4.290 4.290 4.065 0.225
RESID 137 (E): CA 59.400 59.400 59.848 -0.448
RESID 137 (E): CB 28.890 28.890 29.457 -0.567
RESID 137 (E): H 7.870 7.870 8.260 -0.390
RESID 138 (V): N 119.930 119.930 119.355 0.575
RESID 138 (V): HA 3.480 3.480 3.652 -0.172
RESID 138 (V): CA 67.080 67.080 66.940 0.140
RESID 138 (V): CB 31.350 31.350 31.464 -0.114
RESID 138 (V): H 7.770 7.770 7.640 0.130
RESID 139 (F): N 119.130 119.130 121.135 -2.005
RESID 139 (F): HA 3.560 3.560 3.924 -0.364
RESID 139 (F): CA 62.680 62.680 61.730 0.950
RESID 139 (F): CB 39.170 39.170 38.755 0.415
RESID 139 (F): H 8.050 8.050 8.211 -0.161
RESID 140 (A): N 121.040 121.040 122.435 -1.395
RESID 140 (A): HA 3.990 3.990 4.140 -0.150
RESID 140 (A): CA 55.120 55.120 54.690 0.430
RESID 140 (A): CB 18.300 18.300 18.346 -0.046
RESID 140 (A): H 8.010 8.010 8.320 -0.310
RESID 141 (V): N 118.550 118.550 118.915 -0.365
RESID 141 (V): HA 3.810 3.810 3.620 0.190
RESID 141 (V): CA 65.600 65.600 65.858 -0.258
RESID 141 (V): CB 31.450 31.450 31.422 0.028
RESID 141 (V): H 8.300 8.300 8.181 0.119
RESID 142 (I): N 121.410 121.410 119.566 1.844
RESID 142 (I): HA 3.390 3.390 3.457 -0.067
RESID 142 (I): CA 66.050 66.050 65.420 0.630
RESID 142 (I): CB 37.310 37.310 37.878 -0.568
RESID 142 (I): H 8.150 8.150 8.091 0.059
RESID 143 (E): N 119.630 119.630 118.833 0.797
RESID 143 (E): HA 3.540 3.540 3.705 -0.165
RESID 143 (E): CA 59.760 59.760 59.054 0.706
RESID 143 (E): CB 29.730 29.730 28.882 0.848
RESID 143 (E): H 8.640 8.640 8.053 0.587
RESID 144 (S): N 110.920 110.920 114.021 -3.101
RESID 144 (S): HA 4.230 4.230 4.208 0.022
RESID 144 (S): CA 60.810 60.810 60.616 0.194
RESID 144 (S): CB 63.610 63.610 63.506 0.104
RESID 144 (S): H 7.640 7.640 8.008 -0.368
RESID 145 (A): N 123.110 123.110 124.311 -1.201
RESID 145 (A): HA 4.120 4.120 4.267 -0.147
RESID 145 (A): CA 53.400 53.400 54.079 -0.679
RESID 145 (A): CB 20.880 20.880 18.392 2.489
RESID 145 (A): H 7.500 7.500 7.686 -0.186
RESID 146 (L): N 114.220 114.220 119.613 -5.393
RESID 146 (L): HA 3.940 3.940 3.844 0.096
RESID 146 (L): CA 59.050 59.050 59.462 -0.411
RESID 146 (L): CB 39.460 39.460 39.402 0.058
RESID 146 (L): H 7.410 7.410 8.117 -0.707
RESID 147 (P): HA 4.450 4.450 4.315 0.135
RESID 147 (P): CA 67.840 67.840 64.315 3.525
RESID 147 (P): CB 31.220 31.220 31.009 0.210
RESID 148 (G): N 102.590 102.590 106.240 -3.650
RESID 148 (G): CA 47.260 47.260 45.402 1.858
RESID 148 (G): H 7.960 7.960 7.920 0.040
RESID 149 (L): N 128.060 128.060 123.646 4.414
RESID 149 (L): HA 3.630 3.630 3.226 0.404
RESID 149 (L): CA 57.350 57.350 57.327 0.023
RESID 149 (L): CB 41.200 41.200 41.326 -0.126
RESID 149 (L): H 7.620 7.620 8.316 -0.696
RESID 150 (H): N 120.730 120.730 117.866 2.864
RESID 150 (H): HA 4.170 4.170 4.165 0.005
RESID 150 (H): CA 62.380 62.380 61.264 1.116
RESID 150 (H): CB 30.510 30.510 29.730 0.780
RESID 150 (H): H 8.430 8.430 8.449 -0.019
RESID 151 (D): N 118.170 118.170 119.674 -1.504
RESID 151 (D): HA 4.420 4.420 4.423 -0.003
RESID 151 (D): CA 57.810 57.810 57.925 -0.115
RESID 151 (D): CB 40.030 40.030 40.638 -0.608
RESID 151 (D): H 7.820 7.820 8.291 -0.471
RESID 152 (W): N 122.780 122.780 122.204 0.576
RESID 152 (W): HA 4.110 4.110 4.698 -0.588
RESID 152 (W): CA 62.610 62.610 60.762 1.848
RESID 152 (W): CB 29.790 29.790 30.153 -0.363
RESID 152 (W): H 7.900 7.900 7.899 0.001
RESID 153 (V): N 119.460 119.460 116.908 2.552
RESID 153 (V): HA 3.350 3.350 3.932 -0.582
RESID 153 (V): CA 66.980 66.980 66.224 0.756
RESID 153 (V): CB 31.900 31.900 30.886 1.014
RESID 153 (V): H 8.560 8.560 8.346 0.214
RESID 154 (D): N 120.500 120.500 121.351 -0.851
RESID 154 (D): HA 4.200 4.200 4.342 -0.142
RESID 154 (D): CA 57.570 57.570 58.375 -0.805
RESID 154 (D): CB 39.860 39.860 41.112 -1.252
RESID 154 (D): H 8.530 8.530 8.340 0.190
RESID 155 (E): N 120.090 120.090 119.330 0.760
RESID 155 (E): HA 3.930 3.930 3.954 -0.024
RESID 155 (E): CA 59.160 59.160 59.286 -0.126
RESID 155 (E): CB 29.290 29.290 29.349 -0.059
RESID 155 (E): H 7.870 7.870 8.472 -0.602
RESID 156 (R): N 119.230 119.230 119.217 0.013
RESID 156 (R): HA 3.810 3.810 4.001 -0.191
RESID 156 (R): CA 56.990 56.990 57.338 -0.348
RESID 156 (R): CB 29.110 29.110 29.324 -0.214
RESID 156 (R): H 7.660 7.660 7.927 -0.267
RESID 157 (L): N 118.790 118.790 117.166 1.624
RESID 157 (L): HA 4.100 4.100 4.179 -0.079
RESID 157 (L): CA 56.680 56.680 57.696 -1.016
RESID 157 (L): CB 41.690 41.690 40.747 0.943
RESID 157 (L): H 8.470 8.470 8.321 0.149
RESID 158 (A): N 120.760 120.760 122.724 -1.964
RESID 158 (A): HA 4.190 4.190 4.143 0.047
RESID 158 (A): CA 53.280 53.280 54.804 -1.524
RESID 158 (A): CB 18.390 18.390 18.719 -0.329
RESID 158 (A): H 7.490 7.490 7.896 -0.406
RESID 159 (R): N 117.810 117.810 116.759 1.051
RESID 159 (R): HA 4.210 4.210 4.167 0.043
RESID 159 (R): CA 56.780 56.780 56.922 -0.143
RESID 159 (R): CB 30.530 30.530 29.709 0.821
RESID 159 (R): H 7.650 7.650 8.123 -0.473
RESID 160 (N): N 118.560 118.560 118.245 0.315
RESID 160 (N): HA 4.740 4.740 4.511 0.229
RESID 160 (N): CA 53.250 53.250 54.788 -1.538
RESID 160 (N): CB 39.170 39.170 39.050 0.120
RESID 160 (N): H 8.100 8.100 7.936 0.164
RESID 161 (G): N 108.900 108.900 107.102 1.798
RESID 161 (G): CA 44.730 44.730 44.877 -0.147
RESID 161 (G): H 7.980 7.980 7.738 0.242
RESID 162 (P): HA 4.460 4.460 4.594 -0.134
RESID 162 (P): CA 63.450 63.450 62.516 0.934
RESID 162 (P): CB 32.200 32.200 31.520 0.680
N HA C CA CB H
RESID 2 (S): 1.171 -0.011 ----- -1.562 0.107 -0.379
RESID 3 (D): 4.843 -0.131 ----- 0.627 -1.448 0.293
RESID 4 (P): ----- -0.066 ----- 0.406 -0.781 -----
RESID 5 (L): 3.285 0.019 ----- 0.319 1.356 -0.484
RESID 6 (H): 8.691 0.815 ----- -2.057 0.856 1.333
RESID 7 (V): 0.952 -0.310 ----- -0.208 2.568 0.457
RESID 8 (T): -1.364 0.673 ----- -0.694 1.016 -0.867
RESID 9 (F): -3.569 0.165 ----- 0.569 3.473 0.068
RESID 10 (V): -1.104 0.155 ----- -0.343 3.247 -0.548
RESID 11 (C): -2.597 -1.183 ----- 1.367 -1.486 -0.711
RESID 12 (T): ----- 0.969 ----- 1.495 2.231 -----
RESID 13 (G): ----- ----- ----- -0.570 ----- -----
RESID 14 (N): 2.877 -0.465 ----- 0.554 3.122 0.495
RESID 15 (I): -8.501 -0.103 ----- 1.355 2.820 -0.741
RESID 16 (C): -3.723 0.237 ----- -0.228 0.199 -0.376
RESID 18 (S): 7.515 -0.424 ----- -0.785 3.820 2.892
RESID 19 (P): ----- -0.103 ----- 0.012 -2.283 -----
RESID 20 (M): -5.794 -0.169 ----- 0.448 0.877 -1.206
RESID 21 (A): -2.007 -0.407 ----- 0.418 -1.116 -0.889
RESID 22 (E): -3.203 -0.465 ----- -0.190 -0.005 0.171
RESID 23 (K): -2.166 -0.170 ----- -0.321 -1.601 0.510
RESID 24 (M): -4.413 0.233 ----- -0.981 3.100 0.039
RESID 25 (F): 2.695 -0.282 ----- -0.067 1.981 0.592
RESID 26 (A): -4.575 0.364 ----- 1.052 0.581 1.593
RESID 27 (Q): -0.741 -0.001 ----- 0.769 0.507 -0.121
RESID 28 (Q): -2.249 0.035 ----- 0.357 -0.821 0.636
RESID 29 (L): -1.261 -0.062 ----- -0.166 0.556 0.131
RESID 30 (R): 2.863 -0.078 ----- 0.723 0.252 0.019
RESID 31 (H): 1.187 0.100 ----- -0.659 0.450 0.319
RESID 32 (R): -1.559 0.111 ----- -0.172 -0.506 -0.362
RESID 33 (G): -1.895 ----- ----- 1.088 ----- -0.533
RESID 34 (L): 2.162 -0.167 ----- 0.446 0.979 -0.565
RESID 35 (G): -0.424 ----- ----- -0.758 ----- 0.970
RESID 36 (D): -3.130 0.141 ----- -0.581 0.248 0.234
RESID 37 (A): 2.298 0.094 ----- -0.031 0.565 -0.274
RESID 38 (V): -0.026 0.276 ----- -0.475 0.334 -0.956
RESID 39 (R): -0.661 0.011 ----- 1.683 3.158 1.134
RESID 40 (V): 1.432 0.866 ----- -0.213 0.981 0.432
RESID 41 (T): 0.429 0.055 ----- -0.102 2.731 0.238
RESID 42 (S): -4.001 0.524 ----- 0.394 -0.827 -0.483
RESID 43 (A): -1.053 -0.787 ----- -0.617 -1.252 -0.347
RESID 44 (G): -2.391 ----- ----- -1.409 ----- 0.421
RESID 45 (T): -2.801 -0.031 ----- -0.106 -0.664 0.689
RESID 46 (G): 1.935 ----- ----- -0.206 ----- 0.704
RESID 47 (N): -3.943 0.157 ----- -2.427 1.930 -0.053
RESID 48 (W): -4.049 -0.462 ----- 0.748 -0.555 -1.711
RESID 49 (H): -2.955 0.061 ----- -1.545 1.268 0.168
RESID 50 (V): -2.084 -0.581 ----- 0.929 0.093 -0.481
RESID 51 (G): -1.231 ----- ----- -0.386 ----- 0.086
RESID 52 (S): 1.000 -0.020 ----- 1.592 -0.612 0.478
RESID 53 (C): 0.870 -0.335 ----- 1.708 -3.119 -0.188
RESID 54 (A): -5.378 -0.125 ----- -0.316 -2.757 -0.173
RESID 55 (D): -1.260 -0.157 ----- 0.683 2.934 -0.054
RESID 56 (E): 1.614 0.218 ----- 0.357 0.212 0.416
RESID 57 (R): 2.747 0.154 ----- -0.353 -1.726 0.262
RESID 58 (A): -0.612 0.023 ----- 0.373 0.372 -0.888
RESID 59 (A): -2.723 -0.093 ----- -0.190 -0.300 0.317
RESID 60 (G): -2.903 ----- ----- 0.173 ----- 0.229
RESID 61 (V): -0.236 0.156 ----- 0.020 0.681 -0.750
RESID 62 (L): 1.275 -0.324 ----- 0.349 0.208 -0.309
RESID 63 (R): -0.630 -0.075 ----- 0.417 0.781 0.265
RESID 64 (A): 1.026 -0.072 ----- 0.420 -0.243 0.013
RESID 65 (H): -2.365 -0.019 ----- -0.419 0.360 -0.492
RESID 66 (G): 0.144 ----- ----- 1.038 ----- 0.277
RESID 67 (Y): -0.458 0.077 ----- 0.607 1.104 0.073
RESID 68 (P): ----- 0.106 ----- -0.606 0.440 -----
RESID 69 (T): -7.167 -0.155 ----- -0.030 0.939 -0.228
RESID 70 (D): 0.170 -0.569 ----- 2.089 -1.712 -0.013
RESID 71 (H): -1.319 -0.176 ----- 1.916 2.507 -0.111
RESID 72 (R): 2.317 -0.668 ----- 0.420 0.476 -0.964
RESID 73 (A): -1.623 0.355 ----- -0.424 -1.289 1.073
RESID 74 (A): 0.885 -0.011 ----- 0.603 1.942 1.248
RESID 75 (Q): 4.349 0.254 ----- -0.315 -1.308 0.432
RESID 76 (V): 2.076 -0.122 ----- -0.081 1.669 0.593
RESID 77 (G): 5.861 ----- ----- -0.449 ----- 2.677
RESID 78 (T): -1.108 -0.294 ----- -0.813 0.188 0.099
RESID 79 (E): -0.041 -0.081 ----- 0.003 0.610 0.157
RESID 80 (H): 0.937 -0.314 ----- 1.425 0.827 -0.434
RESID 81 (L): -6.075 -0.197 ----- -0.195 -0.756 -0.435
RESID 82 (A): 1.383 0.105 ----- -0.079 0.236 -0.452
RESID 83 (A): 0.483 -0.563 ----- 1.808 -2.218 0.011
RESID 84 (D): -1.636 -0.326 ----- 1.281 0.916 -0.558
RESID 85 (L): -3.873 -0.704 ----- 1.075 0.470 -0.984
RESID 86 (L): 0.670 -0.226 ----- 1.605 -0.392 -0.358
RESID 87 (V): -4.526 -0.204 ----- -2.042 -0.949 0.009
RESID 88 (A): -1.295 -0.348 ----- -0.615 -0.249 -0.664
RESID 89 (L): 8.591 -0.198 ----- 0.124 -3.989 -0.031
RESID 90 (D): 11.092 -0.048 ----- -0.389 -0.202 3.943
RESID 91 (R): -4.089 0.075 ----- -0.783 0.344 0.470
RESID 92 (N): 2.408 -0.098 ----- 0.346 0.187 0.088
RESID 93 (H): 0.877 -0.105 ----- 0.737 1.953 -0.297
RESID 94 (A): -2.870 -0.211 ----- 0.032 -0.362 -0.762
RESID 95 (R): -2.020 -0.134 ----- 0.227 0.171 0.032
RESID 96 (L): 1.132 0.087 ----- 0.197 -0.362 -0.042
RESID 97 (L): -0.295 0.067 ----- -0.001 0.697 -0.101
RESID 98 (R): -0.636 0.422 ----- -0.658 -0.833 -0.080
RESID 99 (Q): 2.608 -0.105 ----- 0.521 0.104 0.129
RESID 100 (L): 1.961 0.041 ----- 0.144 -0.107 -0.202
RESID 101 (G): 1.747 ----- ----- 0.717 ----- 0.133
RESID 102 (V): 1.159 -0.420 ----- 1.192 -1.699 -0.417
RESID 103 (E): 14.478 -0.269 ----- 1.882 -3.842 1.140
RESID 104 (A): 1.056 -0.397 ----- 0.711 -0.251 -0.225
RESID 105 (A): -4.498 -0.125 ----- -0.538 0.657 0.020
RESID 106 (R): 0.721 -0.390 ----- -0.191 0.536 -0.008
RESID 107 (V): -3.446 0.990 ----- -1.768 0.930 -0.937
RESID 108 (R): -3.458 0.013 ----- -1.017 0.839 -0.774
RESID 109 (M): -1.864 -0.015 ----- -0.449 -1.698 0.339
RESID 110 (L): 1.986 -0.335 ----- 0.763 -0.888 0.255
RESID 111 (R): -4.337 -0.125 ----- 1.278 -1.139 0.277
RESID 112 (S): -0.822 0.012 ----- 0.991 0.630 0.029
RESID 113 (F): 0.816 -0.130 ----- 0.668 -0.013 0.033
RESID 114 (D): -0.334 0.116 ----- -1.492 0.906 -0.100
RESID 115 (P): ----- 0.114 ----- 0.101 0.092 -----
RESID 116 (R): 0.708 -0.103 ----- 0.286 -0.456 0.685
RESID 117 (S): -0.581 -0.374 ----- 0.592 1.622 0.539
RESID 118 (G): -5.636 ----- ----- -1.188 ----- -0.004
RESID 119 (T): ----- -0.248 ----- 1.885 -0.875 -----
RESID 120 (H): ----- 0.105 ----- 0.180 0.795 -----
RESID 121 (A): -3.052 -0.089 ----- 0.197 -0.273 -0.661
RESID 122 (L): -1.872 -0.189 ----- 0.231 2.353 -0.386
RESID 123 (D): 2.518 0.006 ----- 1.537 -0.992 0.785
RESID 124 (V): -0.172 -0.134 ----- 2.248 -3.828 -0.053
RESID 125 (E): 6.078 -0.117 ----- 0.813 -0.968 0.744
RESID 126 (D): 2.500 -0.663 ----- -0.304 -0.466 0.231
RESID 127 (P): ----- 1.322 ----- 0.047 1.148 -----
RESID 128 (Y): 0.591 -0.756 ----- 7.624 3.243 1.577
RESID 129 (Y): -2.135 -0.385 ----- 1.635 -2.072 1.652
RESID 130 (G): 1.176 ----- ----- -1.298 ----- 0.051
RESID 131 (D): 2.465 0.378 ----- -0.268 1.013 1.455
RESID 132 (H): ----- 0.390 ----- 2.114 0.277 -----
RESID 133 (S): 2.398 0.233 ----- 1.214 -0.499 0.027
RESID 134 (D): 0.298 0.159 ----- 1.289 0.459 0.435
RESID 135 (F): 0.760 -0.499 ----- 3.681 1.487 0.897
RESID 136 (E): 2.554 0.136 ----- 0.377 -0.027 0.279
RESID 137 (E): 0.066 0.225 ----- -0.448 -0.567 -0.390
RESID 138 (V): 0.575 -0.172 ----- 0.140 -0.114 0.130
RESID 139 (F): -2.005 -0.364 ----- 0.950 0.415 -0.161
RESID 140 (A): -1.395 -0.150 ----- 0.430 -0.046 -0.310
RESID 141 (V): -0.365 0.190 ----- -0.258 0.028 0.119
RESID 142 (I): 1.844 -0.067 ----- 0.630 -0.568 0.059
RESID 143 (E): 0.797 -0.165 ----- 0.706 0.848 0.587
RESID 144 (S): -3.101 0.022 ----- 0.194 0.104 -0.368
RESID 145 (A): -1.201 -0.147 ----- -0.679 2.489 -0.186
RESID 146 (L): -5.393 0.096 ----- -0.411 0.058 -0.707
RESID 147 (P): ----- 0.135 ----- 3.525 0.210 -----
RESID 148 (G): -3.650 ----- ----- 1.858 ----- 0.040
RESID 149 (L): 4.414 0.404 ----- 0.023 -0.126 -0.696
RESID 150 (H): 2.864 0.005 ----- 1.116 0.780 -0.019
RESID 151 (D): -1.504 -0.003 ----- -0.115 -0.608 -0.471
RESID 152 (W): 0.576 -0.588 ----- 1.848 -0.363 0.001
RESID 153 (V): 2.552 -0.582 ----- 0.756 1.014 0.214
RESID 154 (D): -0.851 -0.142 ----- -0.805 -1.252 0.190
RESID 155 (E): 0.760 -0.024 ----- -0.126 -0.059 -0.602
RESID 156 (R): 0.013 -0.191 ----- -0.348 -0.214 -0.267
RESID 157 (L): 1.624 -0.079 ----- -1.016 0.943 0.149
RESID 158 (A): -1.964 0.047 ----- -1.524 -0.329 -0.406
RESID 159 (R): 1.051 0.043 ----- -0.143 0.821 -0.473
RESID 160 (N): 0.315 0.229 ----- -1.538 0.120 0.164
RESID 161 (G): 1.798 ----- ----- -0.147 ----- 0.242
RESID 162 (P): ----- -0.134 ----- 0.934 0.680 -----
DATA CS_STAT_INFO N RMS: 3.232 ppm Count: 149 Average Difference: 0.140 +/- 3.240 ppm
DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 175 Average Difference: 0.032 +/- 0.389 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 161 Average Difference: -0.267 +/- 1.140 ppm
DATA CS_STAT_INFO CB RMS: 1.439 ppm Count: 147 Average Difference: -0.195 +/- 1.430 ppm
DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 149 Average Difference: -0.076 +/- 0.724 ppm
############################################################################
For conformer 19:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 119.187 0.663
RESID 1 (M): HA 4.500 4.500 4.769 -0.269
RESID 1 (M): CA 55.450 55.450 54.989 0.461
RESID 1 (M): CB 33.170 33.170 34.883 -1.713
RESID 1 (M): H 8.140 8.140 8.348 -0.208
RESID 2 (S): N 117.000 117.000 114.062 2.938
RESID 2 (S): HA 4.430 4.430 4.713 -0.283
RESID 2 (S): CA 58.320 58.320 56.939 1.381
RESID 2 (S): CB 63.990 63.990 64.393 -0.403
RESID 2 (S): H 8.340 8.340 8.138 0.202
RESID 3 (D): N 123.200 123.200 122.968 0.232
RESID 3 (D): HA 4.860 4.860 4.805 0.055
RESID 3 (D): CA 52.880 52.880 53.105 -0.225
RESID 3 (D): CB 40.800 40.800 40.537 0.263
RESID 3 (D): H 8.260 8.260 8.342 -0.082
RESID 4 (P): HA 4.400 4.400 4.516 -0.116
RESID 4 (P): CA 62.820 62.820 62.498 0.322
RESID 4 (P): CB 31.910 31.910 32.711 -0.801
RESID 5 (L): N 123.160 123.160 119.720 3.440
RESID 5 (L): HA 4.390 4.390 4.399 -0.009
RESID 5 (L): CA 55.280 55.280 55.049 0.231
RESID 5 (L): CB 44.350 44.350 43.644 0.706
RESID 5 (L): H 7.670 7.670 7.946 -0.276
RESID 6 (H): N 127.160 127.160 117.783 9.377
RESID 6 (H): HA 6.030 6.030 4.966 1.064
RESID 6 (H): CA 52.900 52.900 55.269 -2.369
RESID 6 (H): CB 32.130 32.130 30.874 1.256
RESID 6 (H): H 10.080 10.080 8.594 1.486
RESID 7 (V): N 128.620 128.620 126.993 1.627
RESID 7 (V): HA 4.500 4.500 4.983 -0.483
RESID 7 (V): CA 60.800 60.800 60.881 -0.081
RESID 7 (V): CB 34.800 34.800 31.586 3.214
RESID 7 (V): H 8.930 8.930 9.132 -0.202
RESID 8 (T): N 121.530 121.530 123.499 -1.969
RESID 8 (T): HA 5.270 5.270 4.682 0.588
RESID 8 (T): CA 58.520 58.520 59.470 -0.950
RESID 8 (T): CB 70.750 70.750 69.742 1.008
RESID 8 (T): H 7.970 7.970 8.920 -0.950
RESID 9 (F): N 125.360 125.360 127.719 -2.359
RESID 9 (F): HA 5.210 5.210 5.014 0.196
RESID 9 (F): CA 56.310 56.310 56.100 0.210
RESID 9 (F): CB 42.830 42.830 39.641 3.189
RESID 9 (F): H 8.180 8.180 8.107 0.073
RESID 10 (V): N 121.120 121.120 121.570 -0.450
RESID 10 (V): HA 5.360 5.360 5.274 0.086
RESID 10 (V): CA 60.420 60.420 60.684 -0.264
RESID 10 (V): CB 35.550 35.550 32.794 2.756
RESID 10 (V): H 8.710 8.710 9.218 -0.508
RESID 11 (C): N 123.270 123.270 124.606 -1.336
RESID 11 (C): HA 3.260 3.260 4.194 -0.934
RESID 11 (C): CA 57.630 57.630 56.295 1.335
RESID 11 (C): CB 30.350 30.350 31.170 -0.820
RESID 11 (C): H 7.940 7.940 8.529 -0.589
RESID 12 (T): HA 5.010 5.010 4.047 0.963
RESID 12 (T): CA 64.870 64.870 63.251 1.619
RESID 12 (T): CB 69.180 69.180 66.295 2.885
RESID 13 (G): CA 44.960 44.960 45.047 -0.087
RESID 14 (N): N 119.960 119.960 116.485 3.475
RESID 14 (N): HA 3.930 3.930 4.356 -0.426
RESID 14 (N): CA 54.870 54.870 54.313 0.557
RESID 14 (N): CB 40.670 40.670 37.906 2.764
RESID 14 (N): H 9.280 9.280 8.685 0.595
RESID 15 (I): N 101.060 101.060 109.746 -8.686
RESID 15 (I): HA 4.680 4.680 4.576 0.104
RESID 15 (I): CA 62.790 62.790 61.858 0.932
RESID 15 (I): CB 42.140 42.140 38.446 3.694
RESID 15 (I): H 7.100 7.100 7.981 -0.881
RESID 16 (C): N 116.020 116.020 118.082 -2.062
RESID 16 (C): HA 4.940 4.940 4.570 0.370
RESID 16 (C): CA 60.060 60.060 58.837 1.222
RESID 16 (C): CB 28.950 28.950 29.067 -0.117
RESID 16 (C): H 7.700 7.700 7.862 -0.162
RESID 18 (S): N 122.340 122.340 114.819 7.521
RESID 18 (S): HA 3.810 3.810 4.146 -0.336
RESID 18 (S): CA 62.710 62.710 63.186 -0.476
RESID 18 (S): CB 64.860 64.860 61.250 3.610
RESID 18 (S): H 11.420 11.420 8.549 2.871
RESID 19 (P): HA 3.970 3.970 4.194 -0.224
RESID 19 (P): CA 65.030 65.030 64.820 0.210
RESID 19 (P): CB 28.690 28.690 30.834 -2.144
RESID 20 (M): N 112.430 112.430 118.304 -5.874
RESID 20 (M): HA 3.730 3.730 3.994 -0.264
RESID 20 (M): CA 60.160 60.160 58.328 1.832
RESID 20 (M): CB 33.040 33.040 31.562 1.478
RESID 20 (M): H 6.310 6.310 7.414 -1.104
RESID 21 (A): N 117.800 117.800 119.519 -1.719
RESID 21 (A): HA 3.400 3.400 3.821 -0.421
RESID 21 (A): CA 54.990 54.990 54.245 0.745
RESID 21 (A): CB 16.490 16.490 17.746 -1.256
RESID 21 (A): H 6.550 6.550 7.410 -0.860
RESID 22 (E): N 115.520 115.520 118.839 -3.319
RESID 22 (E): HA 3.680 3.680 4.135 -0.455
RESID 22 (E): CA 59.550 59.550 59.748 -0.198
RESID 22 (E): CB 29.790 29.790 29.781 0.009
RESID 22 (E): H 7.800 7.800 7.531 0.269
RESID 23 (K): N 114.220 114.220 116.233 -2.013
RESID 23 (K): HA 4.000 4.000 4.155 -0.155
RESID 23 (K): CA 57.760 57.760 57.977 -0.217
RESID 23 (K): CB 30.800 30.800 32.353 -1.553
RESID 23 (K): H 8.040 8.040 7.430 0.610
RESID 24 (M): N 115.250 115.250 119.837 -4.587
RESID 24 (M): HA 3.950 3.950 3.611 0.339
RESID 24 (M): CA 57.980 57.980 58.496 -0.516
RESID 24 (M): CB 35.500 35.500 32.139 3.361
RESID 24 (M): H 7.610 7.610 7.364 0.246
RESID 25 (F): N 119.090 119.090 115.742 3.348
RESID 25 (F): HA 4.340 4.340 4.546 -0.206
RESID 25 (F): CA 60.030 60.030 60.074 -0.044
RESID 25 (F): CB 39.460 39.460 37.481 1.979
RESID 25 (F): H 8.560 8.560 7.754 0.806
RESID 26 (A): N 117.830 117.830 122.528 -4.698
RESID 26 (A): HA 3.930 3.930 3.721 0.209
RESID 26 (A): CA 56.060 56.060 55.162 0.898
RESID 26 (A): CB 18.410 18.410 17.485 0.925
RESID 26 (A): H 8.800 8.800 7.324 1.476
RESID 27 (Q): N 117.550 117.550 118.303 -0.753
RESID 27 (Q): HA 4.050 4.050 3.927 0.123
RESID 27 (Q): CA 59.610 59.610 58.823 0.787
RESID 27 (Q): CB 28.450 28.450 27.919 0.531
RESID 27 (Q): H 7.690 7.690 7.726 -0.036
RESID 28 (Q): N 117.530 117.530 119.969 -2.439
RESID 28 (Q): HA 4.140 4.140 3.991 0.149
RESID 28 (Q): CA 59.180 59.180 58.838 0.342
RESID 28 (Q): CB 28.110 28.110 28.939 -0.829
RESID 28 (Q): H 8.210 8.210 7.485 0.725
RESID 29 (L): N 119.330 119.330 119.235 0.095
RESID 29 (L): HA 3.930 3.930 3.984 -0.054
RESID 29 (L): CA 58.080 58.080 57.919 0.161
RESID 29 (L): CB 41.900 41.900 41.491 0.409
RESID 29 (L): H 8.540 8.540 8.558 -0.018
RESID 30 (R): N 120.880 120.880 117.800 3.080
RESID 30 (R): HA 3.970 3.970 4.101 -0.131
RESID 30 (R): CA 59.790 59.790 59.078 0.712
RESID 30 (R): CB 29.520 29.520 29.516 0.004
RESID 30 (R): H 8.050 8.050 7.913 0.137
RESID 31 (H): N 119.770 119.770 118.205 1.565
RESID 31 (H): HA 4.550 4.550 4.429 0.121
RESID 31 (H): CA 58.080 58.080 58.086 -0.005
RESID 31 (H): CB 30.710 30.710 30.117 0.593
RESID 31 (H): H 8.440 8.440 8.444 -0.004
RESID 32 (R): N 115.430 115.430 117.026 -1.596
RESID 32 (R): HA 4.590 4.590 4.514 0.076
RESID 32 (R): CA 55.970 55.970 56.048 -0.078
RESID 32 (R): CB 31.220 31.220 31.647 -0.427
RESID 32 (R): H 7.500 7.500 7.696 -0.196
RESID 33 (G): N 106.730 106.730 108.775 -2.045
RESID 33 (G): CA 46.200 46.200 45.137 1.063
RESID 33 (G): H 7.750 7.750 8.191 -0.441
RESID 34 (L): N 119.980 119.980 116.697 3.283
RESID 34 (L): HA 4.680 4.680 4.842 -0.162
RESID 34 (L): CA 54.150 54.150 54.053 0.097
RESID 34 (L): CB 43.190 43.190 43.020 0.170
RESID 34 (L): H 7.980 7.980 8.585 -0.605
RESID 35 (G): N 108.660 108.660 108.761 -0.101
RESID 35 (G): CA 47.100 47.100 47.465 -0.365
RESID 35 (G): H 8.830 8.830 7.757 1.073
RESID 36 (D): N 115.360 115.360 119.671 -4.311
RESID 36 (D): HA 4.770 4.770 4.458 0.312
RESID 36 (D): CA 54.390 54.390 56.815 -2.425
RESID 36 (D): CB 41.170 41.170 41.070 0.100
RESID 36 (D): H 8.300 8.300 8.369 -0.069
RESID 37 (A): N 121.460 121.460 120.466 0.994
RESID 37 (A): HA 4.310 4.310 4.277 0.033
RESID 37 (A): CA 52.950 52.950 53.408 -0.458
RESID 37 (A): CB 20.850 20.850 19.431 1.419
RESID 37 (A): H 7.380 7.380 7.237 0.143
RESID 38 (V): N 115.660 115.660 117.288 -1.628
RESID 38 (V): HA 4.800 4.800 4.378 0.422
RESID 38 (V): CA 60.040 60.040 61.217 -1.177
RESID 38 (V): CB 35.190 35.190 34.209 0.981
RESID 38 (V): H 7.100 7.100 7.992 -0.892
RESID 39 (R): N 129.230 129.230 126.637 2.593
RESID 39 (R): HA 4.540 4.540 4.499 0.041
RESID 39 (R): CA 54.710 54.710 53.351 1.359
RESID 39 (R): CB 32.320 32.320 30.922 1.398
RESID 39 (R): H 9.730 9.730 7.963 1.767
RESID 40 (V): N 126.240 126.240 125.976 0.264
RESID 40 (V): HA 5.690 5.690 4.998 0.692
RESID 40 (V): CA 60.560 60.560 60.993 -0.433
RESID 40 (V): CB 33.940 33.940 34.223 -0.283
RESID 40 (V): H 8.610 8.610 8.440 0.170
RESID 41 (T): N 117.310 117.310 118.965 -1.655
RESID 41 (T): HA 4.890 4.890 4.873 0.017
RESID 41 (T): CA 60.300 60.300 59.873 0.427
RESID 41 (T): CB 73.890 73.890 71.711 2.179
RESID 41 (T): H 8.870 8.870 9.164 -0.294
RESID 42 (S): N 109.960 109.960 113.241 -3.281
RESID 42 (S): HA 5.720 5.720 4.876 0.844
RESID 42 (S): CA 58.090 58.090 57.955 0.135
RESID 42 (S): CB 65.870 65.870 66.383 -0.513
RESID 42 (S): H 8.060 8.060 8.625 -0.565
RESID 43 (A): N 119.200 119.200 119.577 -0.377
RESID 43 (A): HA 4.260 4.260 5.422 -1.162
RESID 43 (A): CA 51.180 51.180 51.689 -0.509
RESID 43 (A): CB 20.830 20.830 21.918 -1.088
RESID 43 (A): H 8.710 8.710 9.050 -0.340
RESID 44 (G): N 104.090 104.090 105.800 -1.710
RESID 44 (G): CA 42.540 42.540 44.310 -1.770
RESID 44 (G): H 8.670 8.670 8.240 0.430
RESID 45 (T): N 114.060 114.060 116.670 -2.610
RESID 45 (T): HA 4.080 4.080 4.221 -0.141
RESID 45 (T): CA 64.680 64.680 64.532 0.148
RESID 45 (T): CB 67.880 67.880 69.035 -1.155
RESID 45 (T): H 9.120 9.120 8.139 0.981
RESID 46 (G): N 110.380 110.380 108.525 1.855
RESID 46 (G): CA 43.830 43.830 43.786 0.044
RESID 46 (G): H 8.930 8.930 8.493 0.437
RESID 47 (N): N 113.440 113.440 117.543 -4.103
RESID 47 (N): HA 4.490 4.490 4.372 0.118
RESID 47 (N): CA 51.760 51.760 54.243 -2.483
RESID 47 (N): CB 38.850 38.850 36.890 1.960
RESID 47 (N): H 7.600 7.600 7.676 -0.076
RESID 48 (W): N 117.300 117.300 121.342 -4.042
RESID 48 (W): HA 3.900 3.900 4.427 -0.527
RESID 48 (W): CA 60.860 60.860 60.401 0.459
RESID 48 (W): CB 28.520 28.520 28.980 -0.460
RESID 48 (W): H 6.920 6.920 8.630 -1.710
RESID 49 (H): N 111.590 111.590 115.110 -3.520
RESID 49 (H): HA 4.880 4.880 4.788 0.092
RESID 49 (H): CA 53.860 53.860 55.325 -1.465
RESID 49 (H): CB 31.040 31.040 29.881 1.159
RESID 49 (H): H 8.620 8.620 8.474 0.146
RESID 50 (V): N 119.010 119.010 120.586 -1.576
RESID 50 (V): HA 3.200 3.200 3.672 -0.472
RESID 50 (V): CA 65.680 65.680 64.197 1.483
RESID 50 (V): CB 31.390 31.390 31.854 -0.464
RESID 50 (V): H 6.880 6.880 7.457 -0.577
RESID 51 (G): N 115.450 115.450 116.407 -0.957
RESID 51 (G): CA 44.940 44.940 45.014 -0.074
RESID 51 (G): H 9.120 9.120 9.270 -0.150
RESID 52 (S): N 116.620 116.620 116.122 0.498
RESID 52 (S): HA 4.610 4.610 4.741 -0.131
RESID 52 (S): CA 59.310 59.310 57.623 1.687
RESID 52 (S): CB 64.630 64.630 65.374 -0.744
RESID 52 (S): H 8.430 8.430 8.162 0.268
RESID 53 (C): N 118.690 118.690 118.003 0.687
RESID 53 (C): HA 5.100 5.100 5.378 -0.278
RESID 53 (C): CA 57.670 57.670 56.240 1.430
RESID 53 (C): CB 28.350 28.350 31.503 -3.153
RESID 53 (C): H 8.170 8.170 8.439 -0.269
RESID 54 (A): N 118.580 118.580 123.815 -5.235
RESID 54 (A): HA 4.120 4.120 4.100 0.020
RESID 54 (A): CA 52.640 52.640 52.991 -0.351
RESID 54 (A): CB 16.630 16.630 19.268 -2.638
RESID 54 (A): H 8.420 8.420 8.571 -0.151
RESID 55 (D): N 121.500 121.500 123.009 -1.509
RESID 55 (D): HA 4.340 4.340 4.397 -0.057
RESID 55 (D): CA 55.050 55.050 54.725 0.325
RESID 55 (D): CB 46.060 46.060 42.942 3.118
RESID 55 (D): H 8.470 8.470 8.429 0.041
RESID 56 (E): N 127.840 127.840 125.724 2.116
RESID 56 (E): HA 4.040 4.040 3.830 0.210
RESID 56 (E): CA 59.640 59.640 59.378 0.262
RESID 56 (E): CB 29.500 29.500 29.460 0.040
RESID 56 (E): H 9.230 9.230 8.865 0.365
RESID 57 (R): N 120.820 120.820 119.466 1.354
RESID 57 (R): HA 3.810 3.810 3.787 0.023
RESID 57 (R): CA 58.150 58.150 58.649 -0.499
RESID 57 (R): CB 27.270 27.270 29.087 -1.817
RESID 57 (R): H 9.220 9.220 8.706 0.514
RESID 58 (A): N 121.590 121.590 121.715 -0.125
RESID 58 (A): HA 4.160 4.160 4.182 -0.022
RESID 58 (A): CA 54.780 54.780 54.555 0.225
RESID 58 (A): CB 18.490 18.490 18.209 0.281
RESID 58 (A): H 6.680 6.680 7.596 -0.916
RESID 59 (A): N 118.970 118.970 121.591 -2.621
RESID 59 (A): HA 3.860 3.860 3.968 -0.108
RESID 59 (A): CA 55.020 55.020 55.208 -0.188
RESID 59 (A): CB 18.070 18.070 18.422 -0.352
RESID 59 (A): H 8.540 8.540 8.593 -0.053
RESID 60 (G): N 104.160 104.160 107.090 -2.930
RESID 60 (G): CA 47.270 47.270 46.910 0.360
RESID 60 (G): H 8.210 8.210 7.985 0.225
RESID 61 (V): N 122.820 122.820 123.259 -0.439
RESID 61 (V): HA 3.850 3.850 3.539 0.311
RESID 61 (V): CA 66.250 66.250 66.721 -0.471
RESID 61 (V): CB 31.890 31.890 31.887 0.003
RESID 61 (V): H 7.310 7.310 8.137 -0.827
RESID 62 (L): N 120.310 120.310 118.384 1.926
RESID 62 (L): HA 3.980 3.980 4.225 -0.245
RESID 62 (L): CA 58.950 58.950 58.119 0.831
RESID 62 (L): CB 41.500 41.500 41.590 -0.090
RESID 62 (L): H 8.090 8.090 8.235 -0.145
RESID 63 (R): N 119.440 119.440 119.237 0.203
RESID 63 (R): HA 4.180 4.180 4.321 -0.141
RESID 63 (R): CA 59.450 59.450 58.849 0.601
RESID 63 (R): CB 30.380 30.380 29.612 0.768
RESID 63 (R): H 8.740 8.740 8.500 0.240
RESID 64 (A): N 122.560 122.560 121.772 0.788
RESID 64 (A): HA 4.030 4.030 4.106 -0.076
RESID 64 (A): CA 54.540 54.540 54.111 0.429
RESID 64 (A): CB 18.080 18.080 18.312 -0.232
RESID 64 (A): H 7.910 7.910 7.924 -0.014
RESID 65 (H): N 112.690 112.690 114.861 -2.171
RESID 65 (H): HA 4.640 4.640 4.674 -0.034
RESID 65 (H): CA 55.500 55.500 56.014 -0.514
RESID 65 (H): CB 30.320 30.320 29.940 0.380
RESID 65 (H): H 7.410 7.410 7.899 -0.489
RESID 66 (G): N 107.440 107.440 106.363 1.077
RESID 66 (G): CA 46.360 46.360 45.227 1.133
RESID 66 (G): H 7.850 7.850 7.623 0.227
RESID 67 (Y): N 119.940 119.940 121.744 -1.804
RESID 67 (Y): HA 4.800 4.800 4.830 -0.030
RESID 67 (Y): CA 57.100 57.100 56.300 0.800
RESID 67 (Y): CB 39.860 39.860 39.017 0.843
RESID 67 (Y): H 8.380 8.380 8.304 0.076
RESID 68 (P): HA 4.560 4.560 4.558 0.002
RESID 68 (P): CA 62.600 62.600 62.886 -0.286
RESID 68 (P): CB 32.810 32.810 32.430 0.380
RESID 69 (T): N 100.660 100.660 106.856 -6.196
RESID 69 (T): HA 4.300 4.300 4.465 -0.165
RESID 69 (T): CA 61.250 61.250 60.596 0.654
RESID 69 (T): CB 70.740 70.740 69.793 0.947
RESID 69 (T): H 7.860 7.860 8.025 -0.165
RESID 70 (D): N 122.880 122.880 122.376 0.504
RESID 70 (D): HA 4.410 4.410 4.518 -0.108
RESID 70 (D): CA 55.870 55.870 55.294 0.576
RESID 70 (D): CB 40.970 40.970 41.661 -0.691
RESID 70 (D): H 7.940 7.940 7.797 0.143
RESID 71 (H): N 121.720 121.720 124.178 -2.458
RESID 71 (H): HA 4.700 4.700 4.707 -0.007
RESID 71 (H): CA 57.390 57.390 56.182 1.208
RESID 71 (H): CB 35.340 35.340 32.420 2.920
RESID 71 (H): H 8.000 8.000 8.262 -0.262
RESID 72 (R): N 125.760 125.760 126.707 -0.947
RESID 72 (R): HA 4.290 4.290 5.043 -0.753
RESID 72 (R): CA 54.430 54.430 53.771 0.659
RESID 72 (R): CB 32.310 32.310 31.909 0.401
RESID 72 (R): H 7.230 7.230 7.944 -0.714
RESID 73 (A): N 127.970 127.970 129.527 -1.557
RESID 73 (A): HA 4.630 4.630 4.581 0.049
RESID 73 (A): CA 52.180 52.180 52.439 -0.259
RESID 73 (A): CB 18.900 18.900 19.997 -1.097
RESID 73 (A): H 9.090 9.090 8.151 0.939
RESID 74 (A): N 126.090 126.090 125.532 0.558
RESID 74 (A): HA 4.790 4.790 4.795 -0.005
RESID 74 (A): CA 50.970 50.970 50.855 0.115
RESID 74 (A): CB 23.620 23.620 22.413 1.207
RESID 74 (A): H 9.410 9.410 9.555 -0.145
RESID 75 (Q): N 123.260 123.260 121.402 1.858
RESID 75 (Q): HA 4.950 4.950 4.602 0.348
RESID 75 (Q): CA 53.550 53.550 54.900 -1.350
RESID 75 (Q): CB 30.050 30.050 30.179 -0.129
RESID 75 (Q): H 8.800 8.800 8.442 0.358
RESID 76 (V): N 125.510 125.510 124.447 1.063
RESID 76 (V): HA 3.300 3.300 3.443 -0.143
RESID 76 (V): CA 63.580 63.580 64.064 -0.484
RESID 76 (V): CB 32.490 32.490 30.827 1.663
RESID 76 (V): H 8.550 8.550 8.170 0.380
RESID 77 (G): N 121.850 121.850 116.225 5.625
RESID 77 (G): CA 43.840 43.840 44.144 -0.304
RESID 77 (G): H 10.930 10.930 8.244 2.686
RESID 78 (T): N 115.210 115.210 115.712 -0.502
RESID 78 (T): HA 3.700 3.700 3.915 -0.215
RESID 78 (T): CA 66.440 66.440 67.427 -0.987
RESID 78 (T): CB 68.770 68.770 68.835 -0.065
RESID 78 (T): H 8.540 8.540 8.433 0.107
RESID 79 (E): N 119.360 119.360 118.702 0.658
RESID 79 (E): HA 3.960 3.960 3.942 0.018
RESID 79 (E): CA 59.030 59.030 58.625 0.405
RESID 79 (E): CB 29.060 29.060 28.910 0.150
RESID 79 (E): H 9.110 9.110 8.822 0.288
RESID 80 (H): N 118.380 118.380 116.792 1.588
RESID 80 (H): HA 3.940 3.940 4.272 -0.332
RESID 80 (H): CA 60.420 60.420 58.888 1.532
RESID 80 (H): CB 30.930 30.930 30.299 0.631
RESID 80 (H): H 7.040 7.040 7.534 -0.494
RESID 81 (L): N 114.010 114.010 119.954 -5.944
RESID 81 (L): HA 3.900 3.900 4.115 -0.215
RESID 81 (L): CA 56.680 56.680 56.696 -0.016
RESID 81 (L): CB 40.730 40.730 41.404 -0.674
RESID 81 (L): H 7.850 7.850 8.263 -0.413
RESID 82 (A): N 119.050 119.050 118.178 0.872
RESID 82 (A): HA 4.390 4.390 4.218 0.172
RESID 82 (A): CA 51.200 51.200 51.303 -0.103
RESID 82 (A): CB 19.180 19.180 18.834 0.346
RESID 82 (A): H 6.950 6.950 7.326 -0.376
RESID 83 (A): N 122.500 122.500 121.695 0.805
RESID 83 (A): HA 3.760 3.760 4.109 -0.349
RESID 83 (A): CA 53.350 53.350 51.518 1.832
RESID 83 (A): CB 17.320 17.320 19.569 -2.249
RESID 83 (A): H 7.280 7.280 7.225 0.055
RESID 84 (D): N 118.740 118.740 120.435 -1.695
RESID 84 (D): HA 4.410 4.410 4.767 -0.357
RESID 84 (D): CA 57.640 57.640 56.243 1.397
RESID 84 (D): CB 42.900 42.900 42.247 0.653
RESID 84 (D): H 8.440 8.440 8.447 -0.007
RESID 85 (L): N 115.180 115.180 118.881 -3.701
RESID 85 (L): HA 4.180 4.180 4.881 -0.701
RESID 85 (L): CA 55.040 55.040 53.748 1.292
RESID 85 (L): CB 45.170 45.170 44.609 0.561
RESID 85 (L): H 7.280 7.280 8.082 -0.802
RESID 86 (L): N 128.140 128.140 127.703 0.437
RESID 86 (L): HA 4.690 4.690 4.909 -0.219
RESID 86 (L): CA 55.380 55.380 53.299 2.081
RESID 86 (L): CB 42.170 42.170 41.856 0.314
RESID 86 (L): H 8.780 8.780 8.993 -0.213
RESID 87 (V): N 122.630 122.630 126.854 -4.224
RESID 87 (V): HA 4.630 4.630 4.526 0.104
RESID 87 (V): CA 59.910 59.910 62.509 -2.599
RESID 87 (V): CB 30.840 30.840 30.455 0.385
RESID 87 (V): H 9.010 9.010 7.910 1.100
RESID 88 (A): N 129.820 129.820 131.841 -2.021
RESID 88 (A): HA 4.520 4.520 4.880 -0.360
RESID 88 (A): CA 50.780 50.780 51.517 -0.737
RESID 88 (A): CB 20.780 20.780 21.231 -0.451
RESID 88 (A): H 8.590 8.590 9.205 -0.615
RESID 89 (L): N 129.280 129.280 119.819 9.461
RESID 89 (L): HA 4.310 4.310 4.667 -0.357
RESID 89 (L): CA 55.450 55.450 55.107 0.343
RESID 89 (L): CB 38.020 38.020 41.990 -3.970
RESID 89 (L): H 8.570 8.570 8.700 -0.130
RESID 90 (D): N 126.910 126.910 116.410 10.500
RESID 90 (D): HA 4.800 4.800 4.932 -0.132
RESID 90 (D): CA 52.950 52.950 52.910 0.040
RESID 90 (D): CB 43.810 43.810 43.256 0.554
RESID 90 (D): H 11.450 11.450 7.536 3.914
RESID 91 (R): N 116.950 116.950 120.772 -3.822
RESID 91 (R): HA 4.020 4.020 3.924 0.096
RESID 91 (R): CA 58.830 58.830 59.168 -0.338
RESID 91 (R): CB 30.280 30.280 29.797 0.483
RESID 91 (R): H 8.650 8.650 8.369 0.281
RESID 92 (N): N 120.740 120.740 118.549 2.191
RESID 92 (N): HA 4.380 4.380 4.548 -0.168
RESID 92 (N): CA 56.130 56.130 55.432 0.698
RESID 92 (N): CB 37.620 37.620 38.238 -0.618
RESID 92 (N): H 8.610 8.610 8.497 0.113
RESID 93 (H): N 121.170 121.170 120.256 0.914
RESID 93 (H): HA 4.190 4.190 4.213 -0.023
RESID 93 (H): CA 59.510 59.510 59.242 0.268
RESID 93 (H): CB 31.380 31.380 29.659 1.721
RESID 93 (H): H 7.430 7.430 8.488 -1.058
RESID 94 (A): N 118.270 118.270 121.246 -2.976
RESID 94 (A): HA 3.740 3.740 3.974 -0.234
RESID 94 (A): CA 55.500 55.500 55.435 0.065
RESID 94 (A): CB 17.970 17.970 18.392 -0.422
RESID 94 (A): H 7.190 7.190 7.973 -0.783
RESID 95 (R): N 117.190 117.190 119.133 -1.943
RESID 95 (R): HA 3.910 3.910 4.064 -0.154
RESID 95 (R): CA 59.500 59.500 59.223 0.277
RESID 95 (R): CB 30.230 30.230 30.049 0.181
RESID 95 (R): H 7.600 7.600 7.573 0.027
RESID 96 (L): N 120.700 120.700 119.887 0.813
RESID 96 (L): HA 4.080 4.080 3.999 0.081
RESID 96 (L): CA 57.900 57.900 57.789 0.111
RESID 96 (L): CB 41.340 41.340 41.725 -0.385
RESID 96 (L): H 7.990 7.990 8.008 -0.018
RESID 97 (L): N 118.390 118.390 118.591 -0.201
RESID 97 (L): HA 3.910 3.910 3.846 0.064
RESID 97 (L): CA 58.100 58.100 58.142 -0.042
RESID 97 (L): CB 41.890 41.890 41.193 0.697
RESID 97 (L): H 8.210 8.210 8.372 -0.162
RESID 98 (R): N 117.470 117.470 118.156 -0.686
RESID 98 (R): HA 4.480 4.480 4.063 0.417
RESID 98 (R): CA 58.360 58.360 59.039 -0.679
RESID 98 (R): CB 28.740 28.740 29.614 -0.874
RESID 98 (R): H 7.740 7.740 7.833 -0.093
RESID 99 (Q): N 121.400 121.400 119.145 2.255
RESID 99 (Q): HA 4.070 4.070 4.177 -0.107
RESID 99 (Q): CA 58.680 58.680 58.008 0.672
RESID 99 (Q): CB 28.320 28.320 28.214 0.106
RESID 99 (Q): H 8.030 8.030 8.043 -0.013
RESID 100 (L): N 118.940 118.940 117.870 1.070
RESID 100 (L): HA 4.260 4.260 4.174 0.086
RESID 100 (L): CA 55.460 55.460 55.585 -0.125
RESID 100 (L): CB 42.240 42.240 42.268 -0.028
RESID 100 (L): H 7.780 7.780 8.087 -0.307
RESID 101 (G): N 105.740 105.740 104.221 1.519
RESID 101 (G): CA 45.030 45.030 44.355 0.675
RESID 101 (G): H 7.700 7.700 7.535 0.165
RESID 102 (V): N 122.330 122.330 121.401 0.929
RESID 102 (V): HA 3.630 3.630 4.082 -0.452
RESID 102 (V): CA 63.600 63.600 62.119 1.481
RESID 102 (V): CB 31.490 31.490 33.584 -2.094
RESID 102 (V): H 7.520 7.520 7.899 -0.379
RESID 103 (E): N 128.990 128.990 114.474 14.516
RESID 103 (E): HA 4.170 4.170 4.439 -0.269
RESID 103 (E): CA 56.920 56.920 54.887 2.033
RESID 103 (E): CB 28.950 28.950 32.691 -3.741
RESID 103 (E): H 9.210 9.210 8.025 1.185
RESID 104 (A): N 124.410 124.410 123.243 1.167
RESID 104 (A): HA 3.760 3.760 4.193 -0.433
RESID 104 (A): CA 55.640 55.640 55.113 0.527
RESID 104 (A): CB 18.140 18.140 18.682 -0.542
RESID 104 (A): H 8.500 8.500 8.718 -0.218
RESID 105 (A): N 115.110 115.110 120.593 -5.483
RESID 105 (A): HA 4.130 4.130 4.211 -0.081
RESID 105 (A): CA 54.040 54.040 54.899 -0.859
RESID 105 (A): CB 19.060 19.060 18.624 0.436
RESID 105 (A): H 8.270 8.270 8.579 -0.309
RESID 106 (R): N 115.080 115.080 115.993 -0.913
RESID 106 (R): HA 4.460 4.460 4.988 -0.528
RESID 106 (R): CA 56.510 56.510 56.707 -0.197
RESID 106 (R): CB 32.370 32.370 32.114 0.256
RESID 106 (R): H 7.740 7.740 8.012 -0.272
RESID 107 (V): N 118.170 118.170 121.673 -3.503
RESID 107 (V): HA 5.070 5.070 4.071 0.999
RESID 107 (V): CA 60.640 60.640 62.221 -1.581
RESID 107 (V): CB 33.600 33.600 32.424 1.176
RESID 107 (V): H 7.290 7.290 8.364 -1.074
RESID 108 (R): N 124.250 124.250 128.181 -3.931
RESID 108 (R): HA 4.620 4.620 4.687 -0.067
RESID 108 (R): CA 51.890 51.890 52.943 -1.052
RESID 108 (R): CB 34.980 34.980 34.398 0.582
RESID 108 (R): H 8.420 8.420 8.892 -0.472
RESID 109 (M): N 119.570 119.570 121.963 -2.393
RESID 109 (M): HA 4.960 4.960 4.914 0.046
RESID 109 (M): CA 53.820 53.820 54.098 -0.278
RESID 109 (M): CB 30.680 30.680 32.111 -1.431
RESID 109 (M): H 8.890 8.890 8.700 0.190
RESID 110 (L): N 128.660 128.660 127.686 0.974
RESID 110 (L): HA 3.960 3.960 4.236 -0.276
RESID 110 (L): CA 59.600 59.600 59.098 0.502
RESID 110 (L): CB 41.080 41.080 41.938 -0.858
RESID 110 (L): H 9.200 9.200 8.930 0.270
RESID 111 (R): N 111.910 111.910 116.263 -4.353
RESID 111 (R): HA 3.950 3.950 4.086 -0.136
RESID 111 (R): CA 59.920 59.920 58.673 1.247
RESID 111 (R): CB 28.500 28.500 29.709 -1.209
RESID 111 (R): H 8.930 8.930 8.668 0.262
RESID 112 (S): N 114.800 114.800 115.076 -0.276
RESID 112 (S): HA 4.290 4.290 4.331 -0.041
RESID 112 (S): CA 60.880 60.880 59.491 1.389
RESID 112 (S): CB 63.190 63.190 62.668 0.522
RESID 112 (S): H 7.680 7.680 7.815 -0.135
RESID 113 (F): N 119.260 119.260 118.753 0.507
RESID 113 (F): HA 4.350 4.350 4.491 -0.141
RESID 113 (F): CA 59.930 59.930 59.129 0.801
RESID 113 (F): CB 39.720 39.720 39.994 -0.274
RESID 113 (F): H 7.600 7.600 7.645 -0.045
RESID 114 (D): N 121.170 121.170 121.746 -0.576
RESID 114 (D): HA 5.020 5.020 4.955 0.065
RESID 114 (D): CA 51.100 51.100 52.300 -1.200
RESID 114 (D): CB 42.510 42.510 41.522 0.988
RESID 114 (D): H 7.430 7.430 7.478 -0.048
RESID 115 (P): HA 4.490 4.490 4.342 0.148
RESID 115 (P): CA 64.350 64.350 64.171 0.179
RESID 115 (P): CB 32.270 32.270 32.037 0.233
RESID 116 (R): N 117.910 117.910 116.206 1.704
RESID 116 (R): HA 4.270 4.270 4.400 -0.130
RESID 116 (R): CA 56.450 56.450 54.929 1.520
RESID 116 (R): CB 29.960 29.960 30.151 -0.191
RESID 116 (R): H 8.580 8.580 8.090 0.490
RESID 117 (S): N 116.130 116.130 116.794 -0.664
RESID 117 (S): HA 3.980 3.980 4.316 -0.336
RESID 117 (S): CA 59.790 59.790 58.647 1.143
RESID 117 (S): CB 63.760 63.760 62.288 1.472
RESID 117 (S): H 7.950 7.950 7.545 0.405
RESID 118 (G): N 110.080 110.080 114.124 -4.044
RESID 118 (G): CA 45.370 45.370 46.082 -0.712
RESID 118 (G): H 8.150 8.150 7.966 0.184
RESID 119 (T): HA 4.020 4.020 4.318 -0.298
RESID 119 (T): CA 63.290 63.290 61.456 1.834
RESID 119 (T): CB 69.140 69.140 69.917 -0.777
RESID 120 (H): HA 4.570 4.570 4.441 0.129
RESID 120 (H): CA 56.010 56.010 57.162 -1.152
RESID 120 (H): CB 30.990 30.990 30.547 0.443
RESID 121 (A): N 125.880 125.880 128.112 -2.232
RESID 121 (A): HA 4.340 4.340 4.420 -0.080
RESID 121 (A): CA 51.510 51.510 51.198 0.312
RESID 121 (A): CB 18.600 18.600 18.991 -0.391
RESID 121 (A): H 7.980 7.980 8.667 -0.687
RESID 122 (L): N 119.810 119.810 120.976 -1.166
RESID 122 (L): HA 4.280 4.280 4.373 -0.093
RESID 122 (L): CA 54.490 54.490 54.570 -0.080
RESID 122 (L): CB 43.700 43.700 41.979 1.721
RESID 122 (L): H 7.810 7.810 7.972 -0.162
RESID 123 (D): N 119.050 119.050 116.095 2.955
RESID 123 (D): HA 4.570 4.570 4.623 -0.053
RESID 123 (D): CA 55.320 55.320 53.654 1.666
RESID 123 (D): CB 42.670 42.670 43.838 -1.168
RESID 123 (D): H 8.270 8.270 7.345 0.925
RESID 124 (V): N 121.970 121.970 121.975 -0.005
RESID 124 (V): HA 4.260 4.260 4.316 -0.056
RESID 124 (V): CA 62.310 62.310 60.567 1.743
RESID 124 (V): CB 30.780 30.780 33.668 -2.888
RESID 124 (V): H 7.930 7.930 7.933 -0.003
RESID 125 (E): N 129.490 129.490 126.375 3.115
RESID 125 (E): HA 4.080 4.080 4.151 -0.071
RESID 125 (E): CA 57.010 57.010 56.542 0.468
RESID 125 (E): CB 29.800 29.800 30.364 -0.564
RESID 125 (E): H 9.100 9.100 8.574 0.526
RESID 126 (D): N 122.300 122.300 118.041 4.259
RESID 126 (D): HA 4.110 4.110 4.779 -0.669
RESID 126 (D): CA 51.720 51.720 51.977 -0.257
RESID 126 (D): CB 42.520 42.520 41.290 1.230
RESID 126 (D): H 8.630 8.630 8.206 0.424
RESID 127 (P): HA 4.550 4.550 4.270 0.280
RESID 127 (P): CA 62.600 62.600 63.263 -0.663
RESID 127 (P): CB 30.980 30.980 32.100 -1.120
RESID 128 (Y): N 122.380 122.380 122.136 0.244
RESID 128 (Y): HA 3.800 3.800 4.277 -0.477
RESID 128 (Y): CA 63.120 63.120 59.950 3.170
RESID 128 (Y): CB 39.390 39.390 39.907 -0.517
RESID 128 (Y): H 8.670 8.670 9.147 -0.477
RESID 129 (Y): N 116.300 116.300 111.752 4.548
RESID 129 (Y): HA 4.490 4.490 4.767 -0.277
RESID 129 (Y): CA 58.480 58.480 57.166 1.314
RESID 129 (Y): CB 36.660 36.660 39.428 -2.768
RESID 129 (Y): H 8.680 8.680 7.778 0.902
RESID 130 (G): N 110.870 110.870 110.971 -0.101
RESID 130 (G): CA 44.080 44.080 45.128 -1.048
RESID 130 (G): H 8.060 8.060 8.659 -0.599
RESID 131 (D): N 121.590 121.590 119.288 2.302
RESID 131 (D): HA 5.070 5.070 4.675 0.395
RESID 131 (D): CA 52.000 52.000 51.724 0.276
RESID 131 (D): CB 43.600 43.600 43.236 0.364
RESID 131 (D): H 9.290 9.290 8.045 1.245
RESID 132 (H): HA 4.110 4.110 4.134 -0.024
RESID 132 (H): CA 61.570 61.570 60.005 1.565
RESID 132 (H): CB 30.480 30.480 30.335 0.145
RESID 133 (S): N 115.370 115.370 113.361 2.009
RESID 133 (S): HA 4.180 4.180 4.010 0.170
RESID 133 (S): CA 62.070 62.070 61.274 0.796
RESID 133 (S): CB 62.160 62.160 62.636 -0.476
RESID 133 (S): H 8.420 8.420 8.484 -0.064
RESID 134 (D): N 123.360 123.360 123.166 0.194
RESID 134 (D): HA 4.530 4.530 4.365 0.165
RESID 134 (D): CA 58.040 58.040 57.253 0.787
RESID 134 (D): CB 40.810 40.810 40.172 0.638
RESID 134 (D): H 7.980 7.980 7.427 0.553
RESID 135 (F): N 118.940 118.940 118.662 0.278
RESID 135 (F): HA 3.800 3.800 4.339 -0.539
RESID 135 (F): CA 62.820 62.820 59.653 3.167
RESID 135 (F): CB 39.350 39.350 38.274 1.076
RESID 135 (F): H 7.850 7.850 7.244 0.606
RESID 136 (E): N 121.410 121.410 118.425 2.985
RESID 136 (E): HA 4.180 4.180 4.040 0.140
RESID 136 (E): CA 59.500 59.500 59.123 0.377
RESID 136 (E): CB 28.990 28.990 29.118 -0.128
RESID 136 (E): H 8.150 8.150 7.849 0.301
RESID 137 (E): N 121.530 121.530 120.955 0.575
RESID 137 (E): HA 4.290 4.290 4.107 0.183
RESID 137 (E): CA 59.400 59.400 59.147 0.253
RESID 137 (E): CB 28.890 28.890 29.108 -0.218
RESID 137 (E): H 7.870 7.870 7.811 0.059
RESID 138 (V): N 119.930 119.930 119.853 0.077
RESID 138 (V): HA 3.480 3.480 3.608 -0.128
RESID 138 (V): CA 67.080 67.080 66.282 0.798
RESID 138 (V): CB 31.350 31.350 31.582 -0.233
RESID 138 (V): H 7.770 7.770 7.606 0.164
RESID 139 (F): N 119.130 119.130 121.005 -1.875
RESID 139 (F): HA 3.560 3.560 3.952 -0.392
RESID 139 (F): CA 62.680 62.680 61.638 1.042
RESID 139 (F): CB 39.170 39.170 38.727 0.443
RESID 139 (F): H 8.050 8.050 7.919 0.131
RESID 140 (A): N 121.040 121.040 121.641 -0.601
RESID 140 (A): HA 3.990 3.990 4.310 -0.320
RESID 140 (A): CA 55.120 55.120 54.675 0.445
RESID 140 (A): CB 18.300 18.300 18.311 -0.012
RESID 140 (A): H 8.010 8.010 8.115 -0.105
RESID 141 (V): N 118.550 118.550 119.373 -0.823
RESID 141 (V): HA 3.810 3.810 3.536 0.274
RESID 141 (V): CA 65.600 65.600 67.096 -1.496
RESID 141 (V): CB 31.450 31.450 31.463 -0.013
RESID 141 (V): H 8.300 8.300 7.897 0.403
RESID 142 (I): N 121.410 121.410 119.186 2.224
RESID 142 (I): HA 3.390 3.390 3.427 -0.037
RESID 142 (I): CA 66.050 66.050 65.412 0.638
RESID 142 (I): CB 37.310 37.310 37.675 -0.364
RESID 142 (I): H 8.150 8.150 8.230 -0.080
RESID 143 (E): N 119.630 119.630 119.215 0.415
RESID 143 (E): HA 3.540 3.540 3.759 -0.219
RESID 143 (E): CA 59.760 59.760 59.179 0.580
RESID 143 (E): CB 29.730 29.730 28.889 0.841
RESID 143 (E): H 8.640 8.640 8.129 0.511
RESID 144 (S): N 110.920 110.920 113.761 -2.841
RESID 144 (S): HA 4.230 4.230 4.228 0.002
RESID 144 (S): CA 60.810 60.810 60.459 0.351
RESID 144 (S): CB 63.610 63.610 63.454 0.156
RESID 144 (S): H 7.640 7.640 7.649 -0.009
RESID 145 (A): N 123.110 123.110 124.504 -1.394
RESID 145 (A): HA 4.120 4.120 4.338 -0.218
RESID 145 (A): CA 53.400 53.400 54.110 -0.710
RESID 145 (A): CB 20.880 20.880 18.363 2.517
RESID 145 (A): H 7.500 7.500 7.623 -0.123
RESID 146 (L): N 114.220 114.220 119.675 -5.455
RESID 146 (L): HA 3.940 3.940 3.842 0.098
RESID 146 (L): CA 59.050 59.050 59.508 -0.458
RESID 146 (L): CB 39.460 39.460 39.415 0.045
RESID 146 (L): H 7.410 7.410 8.237 -0.827
RESID 147 (P): HA 4.450 4.450 4.338 0.112
RESID 147 (P): CA 67.840 67.840 64.400 3.440
RESID 147 (P): CB 31.220 31.220 31.016 0.204
RESID 148 (G): N 102.590 102.590 106.543 -3.953
RESID 148 (G): CA 47.260 47.260 45.574 1.686
RESID 148 (G): H 7.960 7.960 7.911 0.049
RESID 149 (L): N 128.060 128.060 123.518 4.542
RESID 149 (L): HA 3.630 3.630 3.573 0.057
RESID 149 (L): CA 57.350 57.350 56.573 0.777
RESID 149 (L): CB 41.200 41.200 41.086 0.114
RESID 149 (L): H 7.620 7.620 8.301 -0.681
RESID 150 (H): N 120.730 120.730 118.931 1.799
RESID 150 (H): HA 4.170 4.170 4.115 0.055
RESID 150 (H): CA 62.380 62.380 61.565 0.816
RESID 150 (H): CB 30.510 30.510 29.837 0.673
RESID 150 (H): H 8.430 8.430 8.439 -0.009
RESID 151 (D): N 118.170 118.170 119.805 -1.635
RESID 151 (D): HA 4.420 4.420 4.412 0.008
RESID 151 (D): CA 57.810 57.810 57.986 -0.176
RESID 151 (D): CB 40.030 40.030 40.621 -0.591
RESID 151 (D): H 7.820 7.820 8.059 -0.239
RESID 152 (W): N 122.780 122.780 122.014 0.766
RESID 152 (W): HA 4.110 4.110 4.636 -0.526
RESID 152 (W): CA 62.610 62.610 61.217 1.393
RESID 152 (W): CB 29.790 29.790 30.317 -0.527
RESID 152 (W): H 7.900 7.900 7.957 -0.057
RESID 153 (V): N 119.460 119.460 116.696 2.764
RESID 153 (V): HA 3.350 3.350 3.781 -0.431
RESID 153 (V): CA 66.980 66.980 66.317 0.663
RESID 153 (V): CB 31.900 31.900 31.500 0.400
RESID 153 (V): H 8.560 8.560 8.577 -0.017
RESID 154 (D): N 120.500 120.500 121.576 -1.076
RESID 154 (D): HA 4.200 4.200 4.281 -0.081
RESID 154 (D): CA 57.570 57.570 58.695 -1.125
RESID 154 (D): CB 39.860 39.860 40.660 -0.800
RESID 154 (D): H 8.530 8.530 8.579 -0.049
RESID 155 (E): N 120.090 120.090 119.686 0.404
RESID 155 (E): HA 3.930 3.930 3.887 0.043
RESID 155 (E): CA 59.160 59.160 59.324 -0.164
RESID 155 (E): CB 29.290 29.290 29.368 -0.078
RESID 155 (E): H 7.870 7.870 8.510 -0.640
RESID 156 (R): N 119.230 119.230 119.065 0.165
RESID 156 (R): HA 3.810 3.810 3.972 -0.162
RESID 156 (R): CA 56.990 56.990 57.501 -0.511
RESID 156 (R): CB 29.110 29.110 29.461 -0.351
RESID 156 (R): H 7.660 7.660 7.912 -0.252
RESID 157 (L): N 118.790 118.790 116.206 2.584
RESID 157 (L): HA 4.100 4.100 4.206 -0.106
RESID 157 (L): CA 56.680 56.680 57.047 -0.367
RESID 157 (L): CB 41.690 41.690 41.039 0.651
RESID 157 (L): H 8.470 8.470 8.127 0.343
RESID 158 (A): N 120.760 120.760 121.436 -0.676
RESID 158 (A): HA 4.190 4.190 4.255 -0.065
RESID 158 (A): CA 53.280 53.280 54.151 -0.871
RESID 158 (A): CB 18.390 18.390 19.399 -1.009
RESID 158 (A): H 7.490 7.490 7.880 -0.390
RESID 159 (R): N 117.810 117.810 116.941 0.869
RESID 159 (R): HA 4.210 4.210 4.119 0.091
RESID 159 (R): CA 56.780 56.780 57.468 -0.688
RESID 159 (R): CB 30.530 30.530 29.425 1.105
RESID 159 (R): H 7.650 7.650 8.260 -0.610
RESID 160 (N): N 118.560 118.560 118.743 -0.183
RESID 160 (N): HA 4.740 4.740 4.525 0.215
RESID 160 (N): CA 53.250 53.250 53.409 -0.159
RESID 160 (N): CB 39.170 39.170 38.739 0.431
RESID 160 (N): H 8.100 8.100 7.596 0.504
RESID 161 (G): N 108.900 108.900 109.276 -0.376
RESID 161 (G): CA 44.730 44.730 46.019 -1.289
RESID 161 (G): H 7.980 7.980 7.576 0.404
RESID 162 (P): HA 4.460 4.460 4.721 -0.261
RESID 162 (P): CA 63.450 63.450 62.858 0.592
RESID 162 (P): CB 32.200 32.200 32.607 -0.407
N HA C CA CB H
RESID 2 (S): 2.938 -0.283 ----- 1.381 -0.403 0.202
RESID 3 (D): 0.232 0.055 ----- -0.225 0.263 -0.082
RESID 4 (P): ----- -0.116 ----- 0.322 -0.801 -----
RESID 5 (L): 3.440 -0.009 ----- 0.231 0.706 -0.276
RESID 6 (H): 9.377 1.064 ----- -2.369 1.256 1.486
RESID 7 (V): 1.627 -0.483 ----- -0.081 3.214 -0.202
RESID 8 (T): -1.969 0.588 ----- -0.950 1.008 -0.950
RESID 9 (F): -2.359 0.196 ----- 0.210 3.189 0.073
RESID 10 (V): -0.450 0.086 ----- -0.264 2.756 -0.508
RESID 11 (C): -1.336 -0.934 ----- 1.335 -0.820 -0.589
RESID 12 (T): ----- 0.963 ----- 1.619 2.885 -----
RESID 13 (G): ----- ----- ----- -0.087 ----- -----
RESID 14 (N): 3.475 -0.426 ----- 0.557 2.764 0.595
RESID 15 (I): -8.686 0.104 ----- 0.932 3.694 -0.881
RESID 16 (C): -2.062 0.370 ----- 1.222 -0.117 -0.162
RESID 18 (S): 7.521 -0.336 ----- -0.476 3.610 2.871
RESID 19 (P): ----- -0.224 ----- 0.210 -2.144 -----
RESID 20 (M): -5.874 -0.264 ----- 1.832 1.478 -1.104
RESID 21 (A): -1.719 -0.421 ----- 0.745 -1.256 -0.860
RESID 22 (E): -3.319 -0.455 ----- -0.198 0.009 0.269
RESID 23 (K): -2.013 -0.155 ----- -0.217 -1.553 0.610
RESID 24 (M): -4.587 0.339 ----- -0.516 3.361 0.246
RESID 25 (F): 3.348 -0.206 ----- -0.044 1.979 0.806
RESID 26 (A): -4.698 0.209 ----- 0.898 0.925 1.476
RESID 27 (Q): -0.753 0.123 ----- 0.787 0.531 -0.036
RESID 28 (Q): -2.439 0.149 ----- 0.342 -0.829 0.725
RESID 29 (L): 0.095 -0.054 ----- 0.161 0.409 -0.018
RESID 30 (R): 3.080 -0.131 ----- 0.712 0.004 0.137
RESID 31 (H): 1.565 0.121 ----- -0.005 0.593 -0.004
RESID 32 (R): -1.596 0.076 ----- -0.078 -0.427 -0.196
RESID 33 (G): -2.045 ----- ----- 1.063 ----- -0.441
RESID 34 (L): 3.283 -0.162 ----- 0.097 0.170 -0.605
RESID 35 (G): -0.101 ----- ----- -0.365 ----- 1.073
RESID 36 (D): -4.311 0.312 ----- -2.425 0.100 -0.069
RESID 37 (A): 0.994 0.033 ----- -0.458 1.419 0.143
RESID 38 (V): -1.628 0.422 ----- -1.177 0.981 -0.892
RESID 39 (R): 2.593 0.041 ----- 1.359 1.398 1.767
RESID 40 (V): 0.264 0.692 ----- -0.433 -0.283 0.170
RESID 41 (T): -1.655 0.017 ----- 0.427 2.179 -0.294
RESID 42 (S): -3.281 0.844 ----- 0.135 -0.513 -0.565
RESID 43 (A): -0.377 -1.162 ----- -0.509 -1.088 -0.340
RESID 44 (G): -1.710 ----- ----- -1.770 ----- 0.430
RESID 45 (T): -2.610 -0.141 ----- 0.148 -1.155 0.981
RESID 46 (G): 1.855 ----- ----- 0.044 ----- 0.437
RESID 47 (N): -4.103 0.118 ----- -2.483 1.960 -0.076
RESID 48 (W): -4.042 -0.527 ----- 0.459 -0.460 -1.710
RESID 49 (H): -3.520 0.092 ----- -1.465 1.159 0.146
RESID 50 (V): -1.576 -0.472 ----- 1.483 -0.464 -0.577
RESID 51 (G): -0.957 ----- ----- -0.074 ----- -0.150
RESID 52 (S): 0.498 -0.131 ----- 1.687 -0.744 0.268
RESID 53 (C): 0.687 -0.278 ----- 1.430 -3.153 -0.269
RESID 54 (A): -5.235 0.020 ----- -0.351 -2.638 -0.151
RESID 55 (D): -1.509 -0.057 ----- 0.325 3.118 0.041
RESID 56 (E): 2.116 0.210 ----- 0.262 0.040 0.365
RESID 57 (R): 1.354 0.023 ----- -0.499 -1.817 0.514
RESID 58 (A): -0.125 -0.022 ----- 0.225 0.281 -0.916
RESID 59 (A): -2.621 -0.108 ----- -0.188 -0.352 -0.053
RESID 60 (G): -2.930 ----- ----- 0.360 ----- 0.225
RESID 61 (V): -0.439 0.311 ----- -0.471 0.003 -0.827
RESID 62 (L): 1.926 -0.245 ----- 0.831 -0.090 -0.145
RESID 63 (R): 0.203 -0.141 ----- 0.601 0.768 0.240
RESID 64 (A): 0.788 -0.076 ----- 0.429 -0.232 -0.014
RESID 65 (H): -2.171 -0.034 ----- -0.514 0.380 -0.489
RESID 66 (G): 1.077 ----- ----- 1.133 ----- 0.227
RESID 67 (Y): -1.804 -0.030 ----- 0.800 0.843 0.076
RESID 68 (P): ----- 0.002 ----- -0.286 0.380 -----
RESID 69 (T): -6.196 -0.165 ----- 0.654 0.947 -0.165
RESID 70 (D): 0.504 -0.108 ----- 0.576 -0.691 0.143
RESID 71 (H): -2.458 -0.007 ----- 1.208 2.920 -0.262
RESID 72 (R): -0.947 -0.753 ----- 0.659 0.401 -0.714
RESID 73 (A): -1.557 0.049 ----- -0.259 -1.097 0.939
RESID 74 (A): 0.558 -0.005 ----- 0.115 1.207 -0.145
RESID 75 (Q): 1.858 0.348 ----- -1.350 -0.129 0.358
RESID 76 (V): 1.063 -0.143 ----- -0.484 1.663 0.380
RESID 77 (G): 5.625 ----- ----- -0.304 ----- 2.686
RESID 78 (T): -0.502 -0.215 ----- -0.987 -0.065 0.107
RESID 79 (E): 0.658 0.018 ----- 0.405 0.150 0.288
RESID 80 (H): 1.588 -0.332 ----- 1.532 0.631 -0.494
RESID 81 (L): -5.944 -0.215 ----- -0.016 -0.674 -0.413
RESID 82 (A): 0.872 0.172 ----- -0.103 0.346 -0.376
RESID 83 (A): 0.805 -0.349 ----- 1.832 -2.249 0.055
RESID 84 (D): -1.695 -0.357 ----- 1.397 0.653 -0.007
RESID 85 (L): -3.701 -0.701 ----- 1.292 0.561 -0.802
RESID 86 (L): 0.437 -0.219 ----- 2.081 0.314 -0.213
RESID 87 (V): -4.224 0.104 ----- -2.599 0.385 1.100
RESID 88 (A): -2.021 -0.360 ----- -0.737 -0.451 -0.615
RESID 89 (L): 9.461 -0.357 ----- 0.343 -3.970 -0.130
RESID 90 (D): 10.500 -0.132 ----- 0.040 0.554 3.914
RESID 91 (R): -3.822 0.096 ----- -0.338 0.483 0.281
RESID 92 (N): 2.191 -0.168 ----- 0.698 -0.618 0.113
RESID 93 (H): 0.914 -0.023 ----- 0.268 1.721 -1.058
RESID 94 (A): -2.976 -0.234 ----- 0.065 -0.422 -0.783
RESID 95 (R): -1.943 -0.154 ----- 0.277 0.181 0.027
RESID 96 (L): 0.813 0.081 ----- 0.111 -0.385 -0.018
RESID 97 (L): -0.201 0.064 ----- -0.042 0.697 -0.162
RESID 98 (R): -0.686 0.417 ----- -0.679 -0.874 -0.093
RESID 99 (Q): 2.255 -0.107 ----- 0.672 0.106 -0.013
RESID 100 (L): 1.070 0.086 ----- -0.125 -0.028 -0.307
RESID 101 (G): 1.519 ----- ----- 0.675 ----- 0.165
RESID 102 (V): 0.929 -0.452 ----- 1.481 -2.094 -0.379
RESID 103 (E): 14.516 -0.269 ----- 2.033 -3.741 1.185
RESID 104 (A): 1.167 -0.433 ----- 0.527 -0.542 -0.218
RESID 105 (A): -5.483 -0.081 ----- -0.859 0.436 -0.309
RESID 106 (R): -0.913 -0.528 ----- -0.197 0.256 -0.272
RESID 107 (V): -3.503 0.999 ----- -1.581 1.176 -1.074
RESID 108 (R): -3.931 -0.067 ----- -1.052 0.582 -0.472
RESID 109 (M): -2.393 0.046 ----- -0.278 -1.431 0.190
RESID 110 (L): 0.974 -0.276 ----- 0.502 -0.858 0.270
RESID 111 (R): -4.353 -0.136 ----- 1.247 -1.209 0.262
RESID 112 (S): -0.276 -0.041 ----- 1.389 0.522 -0.135
RESID 113 (F): 0.507 -0.141 ----- 0.801 -0.274 -0.045
RESID 114 (D): -0.576 0.065 ----- -1.200 0.988 -0.048
RESID 115 (P): ----- 0.148 ----- 0.179 0.233 -----
RESID 116 (R): 1.704 -0.130 ----- 1.520 -0.191 0.490
RESID 117 (S): -0.664 -0.336 ----- 1.143 1.472 0.405
RESID 118 (G): -4.044 ----- ----- -0.712 ----- 0.184
RESID 119 (T): ----- -0.298 ----- 1.834 -0.777 -----
RESID 120 (H): ----- 0.129 ----- -1.152 0.443 -----
RESID 121 (A): -2.232 -0.080 ----- 0.312 -0.391 -0.687
RESID 122 (L): -1.166 -0.093 ----- -0.080 1.721 -0.162
RESID 123 (D): 2.955 -0.053 ----- 1.666 -1.168 0.925
RESID 124 (V): -0.005 -0.056 ----- 1.743 -2.888 -0.003
RESID 125 (E): 3.115 -0.071 ----- 0.468 -0.564 0.526
RESID 126 (D): 4.259 -0.669 ----- -0.257 1.230 0.424
RESID 127 (P): ----- 0.280 ----- -0.663 -1.120 -----
RESID 128 (Y): 0.244 -0.477 ----- 3.170 -0.517 -0.477
RESID 129 (Y): 4.548 -0.277 ----- 1.314 -2.768 0.902
RESID 130 (G): -0.101 ----- ----- -1.048 ----- -0.599
RESID 131 (D): 2.302 0.395 ----- 0.276 0.364 1.245
RESID 132 (H): ----- -0.024 ----- 1.565 0.145 -----
RESID 133 (S): 2.009 0.170 ----- 0.796 -0.476 -0.064
RESID 134 (D): 0.194 0.165 ----- 0.787 0.638 0.553
RESID 135 (F): 0.278 -0.539 ----- 3.167 1.076 0.606
RESID 136 (E): 2.985 0.140 ----- 0.377 -0.128 0.301
RESID 137 (E): 0.575 0.183 ----- 0.253 -0.218 0.059
RESID 138 (V): 0.077 -0.128 ----- 0.798 -0.233 0.164
RESID 139 (F): -1.875 -0.392 ----- 1.042 0.443 0.131
RESID 140 (A): -0.601 -0.320 ----- 0.445 -0.012 -0.105
RESID 141 (V): -0.823 0.274 ----- -1.496 -0.013 0.403
RESID 142 (I): 2.224 -0.037 ----- 0.638 -0.364 -0.080
RESID 143 (E): 0.415 -0.219 ----- 0.580 0.841 0.511
RESID 144 (S): -2.841 0.002 ----- 0.351 0.156 -0.009
RESID 145 (A): -1.394 -0.218 ----- -0.710 2.517 -0.123
RESID 146 (L): -5.455 0.098 ----- -0.458 0.045 -0.827
RESID 147 (P): ----- 0.112 ----- 3.440 0.204 -----
RESID 148 (G): -3.953 ----- ----- 1.686 ----- 0.049
RESID 149 (L): 4.542 0.057 ----- 0.777 0.114 -0.681
RESID 150 (H): 1.799 0.055 ----- 0.816 0.673 -0.009
RESID 151 (D): -1.635 0.008 ----- -0.176 -0.591 -0.239
RESID 152 (W): 0.766 -0.526 ----- 1.393 -0.527 -0.057
RESID 153 (V): 2.764 -0.431 ----- 0.663 0.400 -0.017
RESID 154 (D): -1.076 -0.081 ----- -1.125 -0.800 -0.049
RESID 155 (E): 0.404 0.043 ----- -0.164 -0.078 -0.640
RESID 156 (R): 0.165 -0.162 ----- -0.511 -0.351 -0.252
RESID 157 (L): 2.584 -0.106 ----- -0.367 0.651 0.343
RESID 158 (A): -0.676 -0.065 ----- -0.871 -1.009 -0.390
RESID 159 (R): 0.869 0.091 ----- -0.688 1.105 -0.610
RESID 160 (N): -0.183 0.215 ----- -0.159 0.431 0.504
RESID 161 (G): -0.376 ----- ----- -1.289 ----- 0.404
RESID 162 (P): ----- -0.261 ----- 0.592 -0.407 -----
DATA CS_STAT_INFO N RMS: 3.172 ppm Count: 149 Average Difference: 0.164 +/- 3.179 ppm
DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 175 Average Difference: 0.029 +/- 0.372 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.042 ppm Count: 161 Average Difference: -0.247 +/- 1.015 ppm
DATA CS_STAT_INFO CB RMS: 1.353 ppm Count: 147 Average Difference: -0.151 +/- 1.349 ppm
DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 149 Average Difference: -0.052 +/- 0.707 ppm
############################################################################
For conformer 20:
Atom Original Corrected SPARTA Difference
RESID 1 (M): N 119.850 119.850 119.380 0.470
RESID 1 (M): HA 4.500 4.500 3.936 0.564
RESID 1 (M): CA 55.450 55.450 55.782 -0.332
RESID 1 (M): CB 33.170 33.170 31.404 1.766
RESID 1 (M): H 8.140 8.140 8.227 -0.087
RESID 2 (S): N 117.000 117.000 118.432 -1.432
RESID 2 (S): HA 4.430 4.430 4.606 -0.176
RESID 2 (S): CA 58.320 58.320 57.846 0.474
RESID 2 (S): CB 63.990 63.990 64.005 -0.015
RESID 2 (S): H 8.340 8.340 8.503 -0.163
RESID 3 (D): N 123.200 123.200 121.302 1.898
RESID 3 (D): HA 4.860 4.860 4.647 0.213
RESID 3 (D): CA 52.880 52.880 52.645 0.235
RESID 3 (D): CB 40.800 40.800 39.914 0.886
RESID 3 (D): H 8.260 8.260 8.372 -0.112
RESID 4 (P): HA 4.400 4.400 4.331 0.069
RESID 4 (P): CA 62.820 62.820 62.833 -0.013
RESID 4 (P): CB 31.910 31.910 32.579 -0.669
RESID 5 (L): N 123.160 123.160 120.375 2.785
RESID 5 (L): HA 4.390 4.390 4.386 0.004
RESID 5 (L): CA 55.280 55.280 55.294 -0.014
RESID 5 (L): CB 44.350 44.350 43.680 0.670
RESID 5 (L): H 7.670 7.670 8.110 -0.440
RESID 6 (H): N 127.160 127.160 117.638 9.522
RESID 6 (H): HA 6.030 6.030 5.175 0.855
RESID 6 (H): CA 52.900 52.900 54.965 -2.065
RESID 6 (H): CB 32.130 32.130 30.942 1.188
RESID 6 (H): H 10.080 10.080 8.688 1.392
RESID 7 (V): N 128.620 128.620 127.834 0.786
RESID 7 (V): HA 4.500 4.500 4.886 -0.386
RESID 7 (V): CA 60.800 60.800 61.532 -0.732
RESID 7 (V): CB 34.800 34.800 32.171 2.629
RESID 7 (V): H 8.930 8.930 8.484 0.446
RESID 8 (T): N 121.530 121.530 122.538 -1.008
RESID 8 (T): HA 5.270 5.270 4.734 0.536
RESID 8 (T): CA 58.520 58.520 58.857 -0.337
RESID 8 (T): CB 70.750 70.750 69.542 1.208
RESID 8 (T): H 7.970 7.970 8.912 -0.942
RESID 9 (F): N 125.360 125.360 128.075 -2.715
RESID 9 (F): HA 5.210 5.210 5.181 0.029
RESID 9 (F): CA 56.310 56.310 55.587 0.723
RESID 9 (F): CB 42.830 42.830 39.412 3.418
RESID 9 (F): H 8.180 8.180 8.222 -0.042
RESID 10 (V): N 121.120 121.120 122.580 -1.460
RESID 10 (V): HA 5.360 5.360 5.182 0.178
RESID 10 (V): CA 60.420 60.420 60.972 -0.552
RESID 10 (V): CB 35.550 35.550 33.484 2.066
RESID 10 (V): H 8.710 8.710 9.266 -0.556
RESID 11 (C): N 123.270 123.270 126.373 -3.103
RESID 11 (C): HA 3.260 3.260 4.467 -1.207
RESID 11 (C): CA 57.630 57.630 56.388 1.242
RESID 11 (C): CB 30.350 30.350 31.472 -1.122
RESID 11 (C): H 7.940 7.940 8.719 -0.779
RESID 12 (T): HA 5.010 5.010 4.135 0.875
RESID 12 (T): CA 64.870 64.870 63.233 1.637
RESID 12 (T): CB 69.180 69.180 67.197 1.984
RESID 13 (G): CA 44.960 44.960 45.322 -0.362
RESID 14 (N): N 119.960 119.960 116.952 3.008
RESID 14 (N): HA 3.930 3.930 4.299 -0.369
RESID 14 (N): CA 54.870 54.870 54.519 0.351
RESID 14 (N): CB 40.670 40.670 36.484 4.186
RESID 14 (N): H 9.280 9.280 8.156 1.124
RESID 15 (I): N 101.060 101.060 109.851 -8.791
RESID 15 (I): HA 4.680 4.680 4.851 -0.171
RESID 15 (I): CA 62.790 62.790 61.314 1.476
RESID 15 (I): CB 42.140 42.140 39.134 3.006
RESID 15 (I): H 7.100 7.100 7.816 -0.716
RESID 16 (C): N 116.020 116.020 120.825 -4.805
RESID 16 (C): HA 4.940 4.940 4.601 0.339
RESID 16 (C): CA 60.060 60.060 59.499 0.561
RESID 16 (C): CB 28.950 28.950 28.942 0.008
RESID 16 (C): H 7.700 7.700 8.114 -0.414
RESID 18 (S): N 122.340 122.340 115.284 7.056
RESID 18 (S): HA 3.810 3.810 4.373 -0.563
RESID 18 (S): CA 62.710 62.710 63.345 -0.635
RESID 18 (S): CB 64.860 64.860 61.187 3.674
RESID 18 (S): H 11.420 11.420 8.533 2.887
RESID 19 (P): HA 3.970 3.970 4.172 -0.202
RESID 19 (P): CA 65.030 65.030 64.966 0.064
RESID 19 (P): CB 28.690 28.690 30.907 -2.217
RESID 20 (M): N 112.430 112.430 118.213 -5.783
RESID 20 (M): HA 3.730 3.730 3.964 -0.234
RESID 20 (M): CA 60.160 60.160 58.418 1.742
RESID 20 (M): CB 33.040 33.040 31.467 1.573
RESID 20 (M): H 6.310 6.310 7.539 -1.229
RESID 21 (A): N 117.800 117.800 119.572 -1.772
RESID 21 (A): HA 3.400 3.400 3.811 -0.411
RESID 21 (A): CA 54.990 54.990 54.309 0.681
RESID 21 (A): CB 16.490 16.490 17.750 -1.260
RESID 21 (A): H 6.550 6.550 7.488 -0.938
RESID 22 (E): N 115.520 115.520 119.019 -3.499
RESID 22 (E): HA 3.680 3.680 4.177 -0.497
RESID 22 (E): CA 59.550 59.550 59.812 -0.262
RESID 22 (E): CB 29.790 29.790 29.844 -0.054
RESID 22 (E): H 7.800 7.800 7.694 0.106
RESID 23 (K): N 114.220 114.220 116.214 -1.994
RESID 23 (K): HA 4.000 4.000 4.180 -0.180
RESID 23 (K): CA 57.760 57.760 58.032 -0.272
RESID 23 (K): CB 30.800 30.800 32.340 -1.540
RESID 23 (K): H 8.040 8.040 7.576 0.464
RESID 24 (M): N 115.250 115.250 119.665 -4.415
RESID 24 (M): HA 3.950 3.950 3.497 0.453
RESID 24 (M): CA 57.980 57.980 58.838 -0.858
RESID 24 (M): CB 35.500 35.500 32.230 3.269
RESID 24 (M): H 7.610 7.610 7.422 0.188
RESID 25 (F): N 119.090 119.090 116.099 2.991
RESID 25 (F): HA 4.340 4.340 4.619 -0.279
RESID 25 (F): CA 60.030 60.030 59.897 0.133
RESID 25 (F): CB 39.460 39.460 37.462 1.998
RESID 25 (F): H 8.560 8.560 7.861 0.699
RESID 26 (A): N 117.830 117.830 122.261 -4.431
RESID 26 (A): HA 3.930 3.930 3.574 0.356
RESID 26 (A): CA 56.060 56.060 55.023 1.038
RESID 26 (A): CB 18.410 18.410 17.435 0.975
RESID 26 (A): H 8.800 8.800 7.292 1.508
RESID 27 (Q): N 117.550 117.550 118.232 -0.682
RESID 27 (Q): HA 4.050 4.050 4.031 0.019
RESID 27 (Q): CA 59.610 59.610 58.840 0.770
RESID 27 (Q): CB 28.450 28.450 27.925 0.525
RESID 27 (Q): H 7.690 7.690 7.786 -0.096
RESID 28 (Q): N 117.530 117.530 119.810 -2.280
RESID 28 (Q): HA 4.140 4.140 4.079 0.061
RESID 28 (Q): CA 59.180 59.180 58.866 0.314
RESID 28 (Q): CB 28.110 28.110 28.972 -0.862
RESID 28 (Q): H 8.210 8.210 7.546 0.664
RESID 29 (L): N 119.330 119.330 119.705 -0.375
RESID 29 (L): HA 3.930 3.930 3.963 -0.033
RESID 29 (L): CA 58.080 58.080 58.181 -0.101
RESID 29 (L): CB 41.900 41.900 41.392 0.508
RESID 29 (L): H 8.540 8.540 8.337 0.203
RESID 30 (R): N 120.880 120.880 118.243 2.637
RESID 30 (R): HA 3.970 3.970 4.058 -0.088
RESID 30 (R): CA 59.790 59.790 59.102 0.688
RESID 30 (R): CB 29.520 29.520 29.264 0.256
RESID 30 (R): H 8.050 8.050 8.037 0.013
RESID 31 (H): N 119.770 119.770 118.456 1.314
RESID 31 (H): HA 4.550 4.550 4.443 0.107
RESID 31 (H): CA 58.080 58.080 58.605 -0.525
RESID 31 (H): CB 30.710 30.710 30.296 0.414
RESID 31 (H): H 8.440 8.440 8.328 0.112
RESID 32 (R): N 115.430 115.430 117.331 -1.901
RESID 32 (R): HA 4.590 4.590 4.480 0.110
RESID 32 (R): CA 55.970 55.970 56.258 -0.288
RESID 32 (R): CB 31.220 31.220 31.892 -0.672
RESID 32 (R): H 7.500 7.500 7.832 -0.332
RESID 33 (G): N 106.730 106.730 108.829 -2.099
RESID 33 (G): CA 46.200 46.200 45.038 1.163
RESID 33 (G): H 7.750 7.750 8.340 -0.590
RESID 34 (L): N 119.980 119.980 117.647 2.333
RESID 34 (L): HA 4.680 4.680 4.857 -0.177
RESID 34 (L): CA 54.150 54.150 53.706 0.444
RESID 34 (L): CB 43.190 43.190 42.469 0.720
RESID 34 (L): H 7.980 7.980 8.531 -0.551
RESID 35 (G): N 108.660 108.660 109.128 -0.468
RESID 35 (G): CA 47.100 47.100 47.613 -0.513
RESID 35 (G): H 8.830 8.830 7.902 0.928
RESID 36 (D): N 115.360 115.360 118.246 -2.886
RESID 36 (D): HA 4.770 4.770 4.538 0.232
RESID 36 (D): CA 54.390 54.390 55.529 -1.139
RESID 36 (D): CB 41.170 41.170 41.008 0.162
RESID 36 (D): H 8.300 8.300 8.417 -0.117
RESID 37 (A): N 121.460 121.460 119.691 1.769
RESID 37 (A): HA 4.310 4.310 4.275 0.035
RESID 37 (A): CA 52.950 52.950 53.314 -0.364
RESID 37 (A): CB 20.850 20.850 20.080 0.770
RESID 37 (A): H 7.380 7.380 7.154 0.226
RESID 38 (V): N 115.660 115.660 116.163 -0.503
RESID 38 (V): HA 4.800 4.800 4.416 0.384
RESID 38 (V): CA 60.040 60.040 60.731 -0.691
RESID 38 (V): CB 35.190 35.190 34.096 1.095
RESID 38 (V): H 7.100 7.100 7.972 -0.872
RESID 39 (R): N 129.230 129.230 127.724 1.506
RESID 39 (R): HA 4.540 4.540 4.573 -0.033
RESID 39 (R): CA 54.710 54.710 53.349 1.361
RESID 39 (R): CB 32.320 32.320 28.986 3.334
RESID 39 (R): H 9.730 9.730 8.387 1.343
RESID 40 (V): N 126.240 126.240 124.224 2.016
RESID 40 (V): HA 5.690 5.690 4.836 0.854
RESID 40 (V): CA 60.560 60.560 61.311 -0.751
RESID 40 (V): CB 33.940 33.940 33.195 0.745
RESID 40 (V): H 8.610 8.610 8.113 0.497
RESID 41 (T): N 117.310 117.310 118.034 -0.724
RESID 41 (T): HA 4.890 4.890 4.792 0.098
RESID 41 (T): CA 60.300 60.300 60.160 0.140
RESID 41 (T): CB 73.890 73.890 71.321 2.569
RESID 41 (T): H 8.870 8.870 8.750 0.120
RESID 42 (S): N 109.960 109.960 113.522 -3.562
RESID 42 (S): HA 5.720 5.720 5.150 0.570
RESID 42 (S): CA 58.090 58.090 57.820 0.270
RESID 42 (S): CB 65.870 65.870 66.603 -0.733
RESID 42 (S): H 8.060 8.060 8.619 -0.559
RESID 43 (A): N 119.200 119.200 120.012 -0.812
RESID 43 (A): HA 4.260 4.260 5.133 -0.873
RESID 43 (A): CA 51.180 51.180 51.859 -0.679
RESID 43 (A): CB 20.830 20.830 21.964 -1.134
RESID 43 (A): H 8.710 8.710 9.126 -0.416
RESID 44 (G): N 104.090 104.090 106.117 -2.027
RESID 44 (G): CA 42.540 42.540 44.173 -1.633
RESID 44 (G): H 8.670 8.670 8.270 0.400
RESID 45 (T): N 114.060 114.060 117.028 -2.968
RESID 45 (T): HA 4.080 4.080 4.105 -0.025
RESID 45 (T): CA 64.680 64.680 64.383 0.297
RESID 45 (T): CB 67.880 67.880 68.606 -0.727
RESID 45 (T): H 9.120 9.120 8.420 0.700
RESID 46 (G): N 110.380 110.380 107.883 2.497
RESID 46 (G): CA 43.830 43.830 43.853 -0.023
RESID 46 (G): H 8.930 8.930 8.263 0.667
RESID 47 (N): N 113.440 113.440 117.503 -4.063
RESID 47 (N): HA 4.490 4.490 4.335 0.155
RESID 47 (N): CA 51.760 51.760 54.181 -2.421
RESID 47 (N): CB 38.850 38.850 36.723 2.127
RESID 47 (N): H 7.600 7.600 7.707 -0.107
RESID 48 (W): N 117.300 117.300 121.464 -4.164
RESID 48 (W): HA 3.900 3.900 4.304 -0.404
RESID 48 (W): CA 60.860 60.860 60.127 0.733
RESID 48 (W): CB 28.520 28.520 28.996 -0.476
RESID 48 (W): H 6.920 6.920 8.531 -1.611
RESID 49 (H): N 111.590 111.590 114.737 -3.147
RESID 49 (H): HA 4.880 4.880 4.830 0.050
RESID 49 (H): CA 53.860 53.860 55.604 -1.744
RESID 49 (H): CB 31.040 31.040 29.187 1.853
RESID 49 (H): H 8.620 8.620 8.448 0.172
RESID 50 (V): N 119.010 119.010 119.718 -0.708
RESID 50 (V): HA 3.200 3.200 3.650 -0.450
RESID 50 (V): CA 65.680 65.680 64.638 1.042
RESID 50 (V): CB 31.390 31.390 31.754 -0.364
RESID 50 (V): H 6.880 6.880 7.505 -0.625
RESID 51 (G): N 115.450 115.450 116.045 -0.595
RESID 51 (G): CA 44.940 44.940 45.160 -0.220
RESID 51 (G): H 9.120 9.120 9.129 -0.009
RESID 52 (S): N 116.620 116.620 115.693 0.927
RESID 52 (S): HA 4.610 4.610 4.702 -0.092
RESID 52 (S): CA 59.310 59.310 58.767 0.543
RESID 52 (S): CB 64.630 64.630 64.967 -0.337
RESID 52 (S): H 8.430 8.430 8.195 0.235
RESID 53 (C): N 118.690 118.690 117.896 0.794
RESID 53 (C): HA 5.100 5.100 5.551 -0.451
RESID 53 (C): CA 57.670 57.670 56.005 1.665
RESID 53 (C): CB 28.350 28.350 31.775 -3.425
RESID 53 (C): H 8.170 8.170 8.366 -0.196
RESID 54 (A): N 118.580 118.580 124.721 -6.141
RESID 54 (A): HA 4.120 4.120 4.190 -0.070
RESID 54 (A): CA 52.640 52.640 53.209 -0.569
RESID 54 (A): CB 16.630 16.630 19.171 -2.541
RESID 54 (A): H 8.420 8.420 8.463 -0.043
RESID 55 (D): N 121.500 121.500 123.833 -2.333
RESID 55 (D): HA 4.340 4.340 4.429 -0.089
RESID 55 (D): CA 55.050 55.050 54.681 0.368
RESID 55 (D): CB 46.060 46.060 42.943 3.117
RESID 55 (D): H 8.470 8.470 8.529 -0.059
RESID 56 (E): N 127.840 127.840 126.677 1.163
RESID 56 (E): HA 4.040 4.040 3.850 0.190
RESID 56 (E): CA 59.640 59.640 59.213 0.427
RESID 56 (E): CB 29.500 29.500 29.289 0.211
RESID 56 (E): H 9.230 9.230 8.862 0.368
RESID 57 (R): N 120.820 120.820 118.072 2.748
RESID 57 (R): HA 3.810 3.810 3.790 0.020
RESID 57 (R): CA 58.150 58.150 58.439 -0.289
RESID 57 (R): CB 27.270 27.270 29.061 -1.791
RESID 57 (R): H 9.220 9.220 8.829 0.391
RESID 58 (A): N 121.590 121.590 122.718 -1.128
RESID 58 (A): HA 4.160 4.160 4.137 0.023
RESID 58 (A): CA 54.780 54.780 54.483 0.297
RESID 58 (A): CB 18.490 18.490 18.209 0.281
RESID 58 (A): H 6.680 6.680 7.531 -0.851
RESID 59 (A): N 118.970 118.970 121.349 -2.379
RESID 59 (A): HA 3.860 3.860 3.950 -0.090
RESID 59 (A): CA 55.020 55.020 55.157 -0.137
RESID 59 (A): CB 18.070 18.070 18.366 -0.296
RESID 59 (A): H 8.540 8.540 8.516 0.024
RESID 60 (G): N 104.160 104.160 106.700 -2.540
RESID 60 (G): CA 47.270 47.270 47.219 0.051
RESID 60 (G): H 8.210 8.210 8.236 -0.026
RESID 61 (V): N 122.820 122.820 120.038 2.782
RESID 61 (V): HA 3.850 3.850 3.811 0.039
RESID 61 (V): CA 66.250 66.250 65.070 1.180
RESID 61 (V): CB 31.890 31.890 31.593 0.297
RESID 61 (V): H 7.310 7.310 7.472 -0.162
RESID 62 (L): N 120.310 120.310 121.237 -0.927
RESID 62 (L): HA 3.980 3.980 4.251 -0.271
RESID 62 (L): CA 58.950 58.950 58.425 0.525
RESID 62 (L): CB 41.500 41.500 41.433 0.067
RESID 62 (L): H 8.090 8.090 8.345 -0.255
RESID 63 (R): N 119.440 119.440 119.374 0.066
RESID 63 (R): HA 4.180 4.180 4.289 -0.109
RESID 63 (R): CA 59.450 59.450 58.929 0.521
RESID 63 (R): CB 30.380 30.380 29.594 0.786
RESID 63 (R): H 8.740 8.740 8.488 0.252
RESID 64 (A): N 122.560 122.560 121.550 1.010
RESID 64 (A): HA 4.030 4.030 4.081 -0.051
RESID 64 (A): CA 54.540 54.540 54.174 0.366
RESID 64 (A): CB 18.080 18.080 18.275 -0.195
RESID 64 (A): H 7.910 7.910 7.802 0.108
RESID 65 (H): N 112.690 112.690 114.898 -2.208
RESID 65 (H): HA 4.640 4.640 4.665 -0.025
RESID 65 (H): CA 55.500 55.500 56.067 -0.567
RESID 65 (H): CB 30.320 30.320 29.871 0.449
RESID 65 (H): H 7.410 7.410 7.891 -0.481
RESID 66 (G): N 107.440 107.440 106.316 1.124
RESID 66 (G): CA 46.360 46.360 45.234 1.126
RESID 66 (G): H 7.850 7.850 7.672 0.178
RESID 67 (Y): N 119.940 119.940 121.497 -1.557
RESID 67 (Y): HA 4.800 4.800 4.846 -0.046
RESID 67 (Y): CA 57.100 57.100 56.101 0.999
RESID 67 (Y): CB 39.860 39.860 38.989 0.872
RESID 67 (Y): H 8.380 8.380 8.253 0.127
RESID 68 (P): HA 4.560 4.560 4.498 0.062
RESID 68 (P): CA 62.600 62.600 62.870 -0.270
RESID 68 (P): CB 32.810 32.810 32.459 0.351
RESID 69 (T): N 100.660 100.660 107.139 -6.479
RESID 69 (T): HA 4.300 4.300 4.419 -0.119
RESID 69 (T): CA 61.250 61.250 61.175 0.075
RESID 69 (T): CB 70.740 70.740 69.368 1.372
RESID 69 (T): H 7.860 7.860 8.022 -0.162
RESID 70 (D): N 122.880 122.880 122.568 0.312
RESID 70 (D): HA 4.410 4.410 4.652 -0.242
RESID 70 (D): CA 55.870 55.870 54.681 1.189
RESID 70 (D): CB 40.970 40.970 41.371 -0.401
RESID 70 (D): H 7.940 7.940 7.785 0.155
RESID 71 (H): N 121.720 121.720 123.778 -2.058
RESID 71 (H): HA 4.700 4.700 4.855 -0.155
RESID 71 (H): CA 57.390 57.390 56.431 0.959
RESID 71 (H): CB 35.340 35.340 32.700 2.640
RESID 71 (H): H 8.000 8.000 7.873 0.127
RESID 72 (R): N 125.760 125.760 127.141 -1.381
RESID 72 (R): HA 4.290 4.290 4.931 -0.641
RESID 72 (R): CA 54.430 54.430 54.107 0.323
RESID 72 (R): CB 32.310 32.310 31.583 0.727
RESID 72 (R): H 7.230 7.230 8.193 -0.963
RESID 73 (A): N 127.970 127.970 129.704 -1.734
RESID 73 (A): HA 4.630 4.630 4.217 0.413
RESID 73 (A): CA 52.180 52.180 52.586 -0.406
RESID 73 (A): CB 18.900 18.900 20.254 -1.354
RESID 73 (A): H 9.090 9.090 8.302 0.788
RESID 74 (A): N 126.090 126.090 124.920 1.170
RESID 74 (A): HA 4.790 4.790 4.771 0.019
RESID 74 (A): CA 50.970 50.970 50.784 0.186
RESID 74 (A): CB 23.620 23.620 21.860 1.760
RESID 74 (A): H 9.410 9.410 8.210 1.200
RESID 75 (Q): N 123.260 123.260 119.883 3.377
RESID 75 (Q): HA 4.950 4.950 4.663 0.287
RESID 75 (Q): CA 53.550 53.550 53.679 -0.129
RESID 75 (Q): CB 30.050 30.050 31.166 -1.116
RESID 75 (Q): H 8.800 8.800 8.392 0.408
RESID 76 (V): N 125.510 125.510 124.085 1.425
RESID 76 (V): HA 3.300 3.300 3.375 -0.075
RESID 76 (V): CA 63.580 63.580 63.063 0.517
RESID 76 (V): CB 32.490 32.490 30.820 1.670
RESID 76 (V): H 8.550 8.550 7.843 0.707
RESID 77 (G): N 121.850 121.850 116.318 5.532
RESID 77 (G): CA 43.840 43.840 44.299 -0.459
RESID 77 (G): H 10.930 10.930 8.162 2.768
RESID 78 (T): N 115.210 115.210 116.456 -1.246
RESID 78 (T): HA 3.700 3.700 3.975 -0.275
RESID 78 (T): CA 66.440 66.440 67.286 -0.846
RESID 78 (T): CB 68.770 68.770 68.596 0.174
RESID 78 (T): H 8.540 8.540 8.445 0.094
RESID 79 (E): N 119.360 119.360 119.317 0.043
RESID 79 (E): HA 3.960 3.960 4.023 -0.063
RESID 79 (E): CA 59.030 59.030 58.998 0.032
RESID 79 (E): CB 29.060 29.060 28.356 0.704
RESID 79 (E): H 9.110 9.110 8.928 0.182
RESID 80 (H): N 118.380 118.380 117.125 1.255
RESID 80 (H): HA 3.940 3.940 4.231 -0.291
RESID 80 (H): CA 60.420 60.420 58.850 1.570
RESID 80 (H): CB 30.930 30.930 30.071 0.859
RESID 80 (H): H 7.040 7.040 7.493 -0.453
RESID 81 (L): N 114.010 114.010 119.766 -5.756
RESID 81 (L): HA 3.900 3.900 4.077 -0.177
RESID 81 (L): CA 56.680 56.680 56.898 -0.218
RESID 81 (L): CB 40.730 40.730 41.607 -0.877
RESID 81 (L): H 7.850 7.850 8.311 -0.461
RESID 82 (A): N 119.050 119.050 118.218 0.832
RESID 82 (A): HA 4.390 4.390 4.333 0.057
RESID 82 (A): CA 51.200 51.200 51.772 -0.572
RESID 82 (A): CB 19.180 19.180 18.667 0.513
RESID 82 (A): H 6.950 6.950 7.363 -0.413
RESID 83 (A): N 122.500 122.500 121.889 0.611
RESID 83 (A): HA 3.760 3.760 4.150 -0.390
RESID 83 (A): CA 53.350 53.350 52.120 1.230
RESID 83 (A): CB 17.320 17.320 19.316 -1.996
RESID 83 (A): H 7.280 7.280 7.154 0.126
RESID 84 (D): N 118.740 118.740 120.350 -1.610
RESID 84 (D): HA 4.410 4.410 4.720 -0.310
RESID 84 (D): CA 57.640 57.640 56.046 1.594
RESID 84 (D): CB 42.900 42.900 42.005 0.895
RESID 84 (D): H 8.440 8.440 8.414 0.026
RESID 85 (L): N 115.180 115.180 119.570 -4.390
RESID 85 (L): HA 4.180 4.180 4.745 -0.565
RESID 85 (L): CA 55.040 55.040 54.094 0.946
RESID 85 (L): CB 45.170 45.170 44.719 0.451
RESID 85 (L): H 7.280 7.280 8.227 -0.947
RESID 86 (L): N 128.140 128.140 127.632 0.508
RESID 86 (L): HA 4.690 4.690 4.908 -0.218
RESID 86 (L): CA 55.380 55.380 53.864 1.516
RESID 86 (L): CB 42.170 42.170 42.512 -0.342
RESID 86 (L): H 8.780 8.780 9.142 -0.362
RESID 87 (V): N 122.630 122.630 126.901 -4.271
RESID 87 (V): HA 4.630 4.630 4.918 -0.288
RESID 87 (V): CA 59.910 59.910 61.823 -1.913
RESID 87 (V): CB 30.840 30.840 31.910 -1.070
RESID 87 (V): H 9.010 9.010 9.096 -0.086
RESID 88 (A): N 129.820 129.820 131.090 -1.270
RESID 88 (A): HA 4.520 4.520 4.937 -0.417
RESID 88 (A): CA 50.780 50.780 51.206 -0.426
RESID 88 (A): CB 20.780 20.780 21.139 -0.359
RESID 88 (A): H 8.590 8.590 9.243 -0.653
RESID 89 (L): N 129.280 129.280 120.787 8.493
RESID 89 (L): HA 4.310 4.310 4.522 -0.212
RESID 89 (L): CA 55.450 55.450 55.173 0.277
RESID 89 (L): CB 38.020 38.020 41.930 -3.910
RESID 89 (L): H 8.570 8.570 8.631 -0.061
RESID 90 (D): N 126.910 126.910 116.915 9.995
RESID 90 (D): HA 4.800 4.800 4.827 -0.027
RESID 90 (D): CA 52.950 52.950 53.374 -0.424
RESID 90 (D): CB 43.810 43.810 43.961 -0.151
RESID 90 (D): H 11.450 11.450 7.478 3.972
RESID 91 (R): N 116.950 116.950 120.985 -4.035
RESID 91 (R): HA 4.020 4.020 3.928 0.092
RESID 91 (R): CA 58.830 58.830 59.592 -0.762
RESID 91 (R): CB 30.280 30.280 29.896 0.384
RESID 91 (R): H 8.650 8.650 8.165 0.485
RESID 92 (N): N 120.740 120.740 118.638 2.102
RESID 92 (N): HA 4.380 4.380 4.479 -0.099
RESID 92 (N): CA 56.130 56.130 55.757 0.373
RESID 92 (N): CB 37.620 37.620 37.408 0.212
RESID 92 (N): H 8.610 8.610 8.177 0.433
RESID 93 (H): N 121.170 121.170 119.784 1.386
RESID 93 (H): HA 4.190 4.190 4.332 -0.142
RESID 93 (H): CA 59.510 59.510 58.873 0.637
RESID 93 (H): CB 31.380 31.380 29.475 1.905
RESID 93 (H): H 7.430 7.430 7.621 -0.191
RESID 94 (A): N 118.270 118.270 121.735 -3.465
RESID 94 (A): HA 3.740 3.740 3.958 -0.218
RESID 94 (A): CA 55.500 55.500 55.496 0.004
RESID 94 (A): CB 17.970 17.970 18.307 -0.337
RESID 94 (A): H 7.190 7.190 8.354 -1.164
RESID 95 (R): N 117.190 117.190 119.241 -2.051
RESID 95 (R): HA 3.910 3.910 4.031 -0.121
RESID 95 (R): CA 59.500 59.500 59.331 0.169
RESID 95 (R): CB 30.230 30.230 30.028 0.202
RESID 95 (R): H 7.600 7.600 7.840 -0.240
RESID 96 (L): N 120.700 120.700 119.704 0.996
RESID 96 (L): HA 4.080 4.080 3.978 0.102
RESID 96 (L): CA 57.900 57.900 57.667 0.233
RESID 96 (L): CB 41.340 41.340 41.738 -0.398
RESID 96 (L): H 7.990 7.990 7.840 0.150
RESID 97 (L): N 118.390 118.390 118.370 0.020
RESID 97 (L): HA 3.910 3.910 3.824 0.086
RESID 97 (L): CA 58.100 58.100 58.002 0.098
RESID 97 (L): CB 41.890 41.890 41.250 0.640
RESID 97 (L): H 8.210 8.210 8.270 -0.060
RESID 98 (R): N 117.470 117.470 117.664 -0.194
RESID 98 (R): HA 4.480 4.480 3.918 0.562
RESID 98 (R): CA 58.360 58.360 59.080 -0.720
RESID 98 (R): CB 28.740 28.740 29.728 -0.988
RESID 98 (R): H 7.740 7.740 7.858 -0.118
RESID 99 (Q): N 121.400 121.400 118.433 2.967
RESID 99 (Q): HA 4.070 4.070 4.197 -0.127
RESID 99 (Q): CA 58.680 58.680 58.096 0.584
RESID 99 (Q): CB 28.320 28.320 28.163 0.157
RESID 99 (Q): H 8.030 8.030 7.876 0.154
RESID 100 (L): N 118.940 118.940 117.470 1.470
RESID 100 (L): HA 4.260 4.260 4.178 0.082
RESID 100 (L): CA 55.460 55.460 55.187 0.273
RESID 100 (L): CB 42.240 42.240 41.950 0.290
RESID 100 (L): H 7.780 7.780 7.812 -0.032
RESID 101 (G): N 105.740 105.740 104.898 0.842
RESID 101 (G): CA 45.030 45.030 44.367 0.663
RESID 101 (G): H 7.700 7.700 7.637 0.063
RESID 102 (V): N 122.330 122.330 121.031 1.299
RESID 102 (V): HA 3.630 3.630 4.177 -0.547
RESID 102 (V): CA 63.600 63.600 62.014 1.586
RESID 102 (V): CB 31.490 31.490 32.785 -1.295
RESID 102 (V): H 7.520 7.520 7.676 -0.156
RESID 103 (E): N 128.990 128.990 114.342 14.648
RESID 103 (E): HA 4.170 4.170 4.438 -0.268
RESID 103 (E): CA 56.920 56.920 55.283 1.637
RESID 103 (E): CB 28.950 28.950 32.785 -3.835
RESID 103 (E): H 9.210 9.210 7.950 1.260
RESID 104 (A): N 124.410 124.410 122.709 1.701
RESID 104 (A): HA 3.760 3.760 4.245 -0.485
RESID 104 (A): CA 55.640 55.640 54.614 1.026
RESID 104 (A): CB 18.140 18.140 18.505 -0.365
RESID 104 (A): H 8.500 8.500 8.703 -0.203
RESID 105 (A): N 115.110 115.110 120.114 -5.004
RESID 105 (A): HA 4.130 4.130 4.106 0.024
RESID 105 (A): CA 54.040 54.040 54.538 -0.497
RESID 105 (A): CB 19.060 19.060 18.765 0.295
RESID 105 (A): H 8.270 8.270 8.259 0.011
RESID 106 (R): N 115.080 115.080 115.626 -0.546
RESID 106 (R): HA 4.460 4.460 4.703 -0.243
RESID 106 (R): CA 56.510 56.510 57.160 -0.650
RESID 106 (R): CB 32.370 32.370 31.533 0.837
RESID 106 (R): H 7.740 7.740 7.942 -0.202
RESID 107 (V): N 118.170 118.170 121.131 -2.961
RESID 107 (V): HA 5.070 5.070 4.337 0.733
RESID 107 (V): CA 60.640 60.640 63.022 -2.382
RESID 107 (V): CB 33.600 33.600 30.709 2.890
RESID 107 (V): H 7.290 7.290 7.924 -0.634
RESID 108 (R): N 124.250 124.250 127.406 -3.156
RESID 108 (R): HA 4.620 4.620 4.614 0.006
RESID 108 (R): CA 51.890 51.890 52.551 -0.661
RESID 108 (R): CB 34.980 34.980 33.884 1.096
RESID 108 (R): H 8.420 8.420 9.191 -0.771
RESID 109 (M): N 119.570 119.570 121.835 -2.265
RESID 109 (M): HA 4.960 4.960 4.918 0.042
RESID 109 (M): CA 53.820 53.820 54.299 -0.479
RESID 109 (M): CB 30.680 30.680 32.398 -1.718
RESID 109 (M): H 8.890 8.890 8.682 0.208
RESID 110 (L): N 128.660 128.660 126.797 1.863
RESID 110 (L): HA 3.960 3.960 4.271 -0.311
RESID 110 (L): CA 59.600 59.600 59.168 0.432
RESID 110 (L): CB 41.080 41.080 41.666 -0.586
RESID 110 (L): H 9.200 9.200 9.191 0.009
RESID 111 (R): N 111.910 111.910 116.209 -4.299
RESID 111 (R): HA 3.950 3.950 4.124 -0.174
RESID 111 (R): CA 59.920 59.920 58.007 1.913
RESID 111 (R): CB 28.500 28.500 29.213 -0.713
RESID 111 (R): H 8.930 8.930 8.572 0.358
RESID 112 (S): N 114.800 114.800 115.125 -0.325
RESID 112 (S): HA 4.290 4.290 4.302 -0.012
RESID 112 (S): CA 60.880 60.880 59.630 1.250
RESID 112 (S): CB 63.190 63.190 62.500 0.690
RESID 112 (S): H 7.680 7.680 7.713 -0.033
RESID 113 (F): N 119.260 119.260 118.464 0.796
RESID 113 (F): HA 4.350 4.350 4.479 -0.129
RESID 113 (F): CA 59.930 59.930 59.133 0.797
RESID 113 (F): CB 39.720 39.720 39.885 -0.165
RESID 113 (F): H 7.600 7.600 7.681 -0.081
RESID 114 (D): N 121.170 121.170 121.495 -0.325
RESID 114 (D): HA 5.020 5.020 4.952 0.068
RESID 114 (D): CA 51.100 51.100 52.178 -1.077
RESID 114 (D): CB 42.510 42.510 41.656 0.854
RESID 114 (D): H 7.430 7.430 7.495 -0.065
RESID 115 (P): HA 4.490 4.490 4.379 0.111
RESID 115 (P): CA 64.350 64.350 64.105 0.245
RESID 115 (P): CB 32.270 32.270 32.027 0.243
RESID 116 (R): N 117.910 117.910 117.152 0.758
RESID 116 (R): HA 4.270 4.270 4.501 -0.231
RESID 116 (R): CA 56.450 56.450 54.593 1.857
RESID 116 (R): CB 29.960 29.960 29.562 0.398
RESID 116 (R): H 8.580 8.580 8.371 0.209
RESID 117 (S): N 116.130 116.130 114.743 1.387
RESID 117 (S): HA 3.980 3.980 4.208 -0.228
RESID 117 (S): CA 59.790 59.790 60.776 -0.987
RESID 117 (S): CB 63.760 63.760 63.611 0.149
RESID 117 (S): H 7.950 7.950 7.654 0.296
RESID 118 (G): N 110.080 110.080 107.634 2.446
RESID 118 (G): CA 45.370 45.370 44.951 0.419
RESID 118 (G): H 8.150 8.150 8.448 -0.298
RESID 119 (T): HA 4.020 4.020 4.443 -0.423
RESID 119 (T): CA 63.290 63.290 62.901 0.389
RESID 119 (T): CB 69.140 69.140 69.984 -0.844
RESID 120 (H): HA 4.570 4.570 4.776 -0.206
RESID 120 (H): CA 56.010 56.010 55.349 0.660
RESID 120 (H): CB 30.990 30.990 32.797 -1.807
RESID 121 (A): N 125.880 125.880 125.251 0.629
RESID 121 (A): HA 4.340 4.340 4.644 -0.304
RESID 121 (A): CA 51.510 51.510 51.517 -0.007
RESID 121 (A): CB 18.600 18.600 20.918 -2.318
RESID 121 (A): H 7.980 7.980 8.159 -0.179
RESID 122 (L): N 119.810 119.810 118.414 1.396
RESID 122 (L): HA 4.280 4.280 4.616 -0.336
RESID 122 (L): CA 54.490 54.490 55.443 -0.953
RESID 122 (L): CB 43.700 43.700 42.941 0.759
RESID 122 (L): H 7.810 7.810 8.286 -0.476
RESID 123 (D): N 119.050 119.050 114.623 4.427
RESID 123 (D): HA 4.570 4.570 4.589 -0.019
RESID 123 (D): CA 55.320 55.320 53.140 2.180
RESID 123 (D): CB 42.670 42.670 43.041 -0.371
RESID 123 (D): H 8.270 8.270 7.487 0.783
RESID 124 (V): N 121.970 121.970 121.500 0.470
RESID 124 (V): HA 4.260 4.260 4.263 -0.003
RESID 124 (V): CA 62.310 62.310 61.067 1.243
RESID 124 (V): CB 30.780 30.780 33.105 -2.325
RESID 124 (V): H 7.930 7.930 8.412 -0.482
RESID 125 (E): N 129.490 129.490 126.782 2.708
RESID 125 (E): HA 4.080 4.080 4.122 -0.042
RESID 125 (E): CA 57.010 57.010 56.479 0.531
RESID 125 (E): CB 29.800 29.800 30.537 -0.737
RESID 125 (E): H 9.100 9.100 8.461 0.639
RESID 126 (D): N 122.300 122.300 117.432 4.868
RESID 126 (D): HA 4.110 4.110 4.735 -0.625
RESID 126 (D): CA 51.720 51.720 51.687 0.033
RESID 126 (D): CB 42.520 42.520 41.745 0.775
RESID 126 (D): H 8.630 8.630 8.298 0.332
RESID 127 (P): HA 4.550 4.550 4.255 0.295
RESID 127 (P): CA 62.600 62.600 63.532 -0.932
RESID 127 (P): CB 30.980 30.980 32.116 -1.136
RESID 128 (Y): N 122.380 122.380 122.219 0.161
RESID 128 (Y): HA 3.800 3.800 4.291 -0.491
RESID 128 (Y): CA 63.120 63.120 59.671 3.449
RESID 128 (Y): CB 39.390 39.390 40.474 -1.084
RESID 128 (Y): H 8.670 8.670 9.379 -0.709
RESID 129 (Y): N 116.300 116.300 112.183 4.117
RESID 129 (Y): HA 4.490 4.490 4.861 -0.371
RESID 129 (Y): CA 58.480 58.480 56.910 1.570
RESID 129 (Y): CB 36.660 36.660 39.400 -2.740
RESID 129 (Y): H 8.680 8.680 7.861 0.819
RESID 130 (G): N 110.870 110.870 111.367 -0.497
RESID 130 (G): CA 44.080 44.080 44.984 -0.904
RESID 130 (G): H 8.060 8.060 8.141 -0.081
RESID 131 (D): N 121.590 121.590 121.277 0.313
RESID 131 (D): HA 5.070 5.070 4.554 0.516
RESID 131 (D): CA 52.000 52.000 51.977 0.023
RESID 131 (D): CB 43.600 43.600 42.952 0.648
RESID 131 (D): H 9.290 9.290 7.943 1.347
RESID 132 (H): HA 4.110 4.110 4.167 -0.057
RESID 132 (H): CA 61.570 61.570 60.351 1.219
RESID 132 (H): CB 30.480 30.480 30.116 0.364
RESID 133 (S): N 115.370 115.370 115.357 0.013
RESID 133 (S): HA 4.180 4.180 4.121 0.059
RESID 133 (S): CA 62.070 62.070 62.265 -0.195
RESID 133 (S): CB 62.160 62.160 62.377 -0.217
RESID 133 (S): H 8.420 8.420 8.256 0.164
RESID 134 (D): N 123.360 123.360 122.337 1.023
RESID 134 (D): HA 4.530 4.530 4.381 0.149
RESID 134 (D): CA 58.040 58.040 57.835 0.205
RESID 134 (D): CB 40.810 40.810 40.023 0.787
RESID 134 (D): H 7.980 7.980 8.375 -0.395
RESID 135 (F): N 118.940 118.940 118.663 0.277
RESID 135 (F): HA 3.800 3.800 4.284 -0.484
RESID 135 (F): CA 62.820 62.820 59.081 3.739
RESID 135 (F): CB 39.350 39.350 38.107 1.243
RESID 135 (F): H 7.850 7.850 7.369 0.481
RESID 136 (E): N 121.410 121.410 118.285 3.125
RESID 136 (E): HA 4.180 4.180 4.208 -0.028
RESID 136 (E): CA 59.500 59.500 58.778 0.722
RESID 136 (E): CB 28.990 28.990 29.334 -0.344
RESID 136 (E): H 8.150 8.150 8.389 -0.239
RESID 137 (E): N 121.530 121.530 121.664 -0.134
RESID 137 (E): HA 4.290 4.290 4.165 0.125
RESID 137 (E): CA 59.400 59.400 59.395 0.005
RESID 137 (E): CB 28.890 28.890 29.191 -0.301
RESID 137 (E): H 7.870 7.870 8.737 -0.867
RESID 138 (V): N 119.930 119.930 119.579 0.351
RESID 138 (V): HA 3.480 3.480 3.626 -0.146
RESID 138 (V): CA 67.080 67.080 66.531 0.549
RESID 138 (V): CB 31.350 31.350 31.720 -0.370
RESID 138 (V): H 7.770 7.770 7.520 0.250
RESID 139 (F): N 119.130 119.130 120.402 -1.272
RESID 139 (F): HA 3.560 3.560 3.945 -0.385
RESID 139 (F): CA 62.680 62.680 61.802 0.878
RESID 139 (F): CB 39.170 39.170 38.846 0.323
RESID 139 (F): H 8.050 8.050 7.947 0.103
RESID 140 (A): N 121.040 121.040 122.251 -1.211
RESID 140 (A): HA 3.990 3.990 4.419 -0.429
RESID 140 (A): CA 55.120 55.120 54.824 0.296
RESID 140 (A): CB 18.300 18.300 18.408 -0.108
RESID 140 (A): H 8.010 8.010 8.421 -0.411
RESID 141 (V): N 118.550 118.550 118.769 -0.219
RESID 141 (V): HA 3.810 3.810 3.597 0.213
RESID 141 (V): CA 65.600 65.600 66.609 -1.009
RESID 141 (V): CB 31.450 31.450 30.986 0.464
RESID 141 (V): H 8.300 8.300 8.135 0.165
RESID 142 (I): N 121.410 121.410 119.656 1.754
RESID 142 (I): HA 3.390 3.390 3.451 -0.061
RESID 142 (I): CA 66.050 66.050 65.494 0.556
RESID 142 (I): CB 37.310 37.310 37.769 -0.459
RESID 142 (I): H 8.150 8.150 8.027 0.123
RESID 143 (E): N 119.630 119.630 118.985 0.645
RESID 143 (E): HA 3.540 3.540 3.756 -0.216
RESID 143 (E): CA 59.760 59.760 59.178 0.582
RESID 143 (E): CB 29.730 29.730 29.074 0.656
RESID 143 (E): H 8.640 8.640 8.324 0.316
RESID 144 (S): N 110.920 110.920 114.312 -3.392
RESID 144 (S): HA 4.230 4.230 4.223 0.007
RESID 144 (S): CA 60.810 60.810 61.586 -0.776
RESID 144 (S): CB 63.610 63.610 63.465 0.145
RESID 144 (S): H 7.640 7.640 7.975 -0.335
RESID 145 (A): N 123.110 123.110 124.269 -1.159
RESID 145 (A): HA 4.120 4.120 4.354 -0.234
RESID 145 (A): CA 53.400 53.400 53.989 -0.589
RESID 145 (A): CB 20.880 20.880 18.266 2.614
RESID 145 (A): H 7.500 7.500 7.695 -0.195
RESID 146 (L): N 114.220 114.220 119.675 -5.455
RESID 146 (L): HA 3.940 3.940 3.874 0.066
RESID 146 (L): CA 59.050 59.050 59.489 -0.439
RESID 146 (L): CB 39.460 39.460 39.406 0.054
RESID 146 (L): H 7.410 7.410 8.067 -0.657
RESID 147 (P): HA 4.450 4.450 4.313 0.137
RESID 147 (P): CA 67.840 67.840 64.429 3.411
RESID 147 (P): CB 31.220 31.220 30.985 0.235
RESID 148 (G): N 102.590 102.590 106.385 -3.795
RESID 148 (G): CA 47.260 47.260 45.481 1.779
RESID 148 (G): H 7.960 7.960 7.931 0.029
RESID 149 (L): N 128.060 128.060 123.725 4.335
RESID 149 (L): HA 3.630 3.630 3.420 0.210
RESID 149 (L): CA 57.350 57.350 57.267 0.083
RESID 149 (L): CB 41.200 41.200 41.329 -0.129
RESID 149 (L): H 7.620 7.620 8.331 -0.711
RESID 150 (H): N 120.730 120.730 118.091 2.639
RESID 150 (H): HA 4.170 4.170 4.165 0.005
RESID 150 (H): CA 62.380 62.380 61.424 0.956
RESID 150 (H): CB 30.510 30.510 29.917 0.593
RESID 150 (H): H 8.430 8.430 8.662 -0.232
RESID 151 (D): N 118.170 118.170 119.684 -1.514
RESID 151 (D): HA 4.420 4.420 4.425 -0.005
RESID 151 (D): CA 57.810 57.810 57.855 -0.044
RESID 151 (D): CB 40.030 40.030 40.635 -0.605
RESID 151 (D): H 7.820 7.820 8.231 -0.411
RESID 152 (W): N 122.780 122.780 122.145 0.635
RESID 152 (W): HA 4.110 4.110 4.723 -0.613
RESID 152 (W): CA 62.610 62.610 61.058 1.552
RESID 152 (W): CB 29.790 29.790 30.219 -0.429
RESID 152 (W): H 7.900 7.900 7.862 0.038
RESID 153 (V): N 119.460 119.460 116.094 3.366
RESID 153 (V): HA 3.350 3.350 3.834 -0.484
RESID 153 (V): CA 66.980 66.980 66.509 0.471
RESID 153 (V): CB 31.900 31.900 31.555 0.344
RESID 153 (V): H 8.560 8.560 8.416 0.144
RESID 154 (D): N 120.500 120.500 121.388 -0.888
RESID 154 (D): HA 4.200 4.200 4.325 -0.125
RESID 154 (D): CA 57.570 57.570 58.350 -0.780
RESID 154 (D): CB 39.860 39.860 40.988 -1.128
RESID 154 (D): H 8.530 8.530 8.332 0.198
RESID 155 (E): N 120.090 120.090 119.454 0.636
RESID 155 (E): HA 3.930 3.930 3.937 -0.007
RESID 155 (E): CA 59.160 59.160 59.270 -0.110
RESID 155 (E): CB 29.290 29.290 29.298 -0.008
RESID 155 (E): H 7.870 7.870 8.495 -0.625
RESID 156 (R): N 119.230 119.230 118.990 0.240
RESID 156 (R): HA 3.810 3.810 4.012 -0.202
RESID 156 (R): CA 56.990 56.990 57.196 -0.205
RESID 156 (R): CB 29.110 29.110 29.394 -0.284
RESID 156 (R): H 7.660 7.660 7.950 -0.290
RESID 157 (L): N 118.790 118.790 116.884 1.906
RESID 157 (L): HA 4.100 4.100 4.139 -0.039
RESID 157 (L): CA 56.680 56.680 57.153 -0.473
RESID 157 (L): CB 41.690 41.690 40.884 0.806
RESID 157 (L): H 8.470 8.470 8.181 0.289
RESID 158 (A): N 120.760 120.760 121.076 -0.316
RESID 158 (A): HA 4.190 4.190 4.213 -0.023
RESID 158 (A): CA 53.280 53.280 54.170 -0.890
RESID 158 (A): CB 18.390 18.390 19.098 -0.708
RESID 158 (A): H 7.490 7.490 7.835 -0.345
RESID 159 (R): N 117.810 117.810 116.260 1.550
RESID 159 (R): HA 4.210 4.210 4.194 0.016
RESID 159 (R): CA 56.780 56.780 57.125 -0.345
RESID 159 (R): CB 30.530 30.530 29.949 0.581
RESID 159 (R): H 7.650 7.650 7.738 -0.088
RESID 160 (N): N 118.560 118.560 119.318 -0.758
RESID 160 (N): HA 4.740 4.740 4.609 0.131
RESID 160 (N): CA 53.250 53.250 53.276 -0.027
RESID 160 (N): CB 39.170 39.170 38.258 0.912
RESID 160 (N): H 8.100 8.100 7.564 0.536
RESID 161 (G): N 108.900 108.900 107.468 1.432
RESID 161 (G): CA 44.730 44.730 44.330 0.400
RESID 161 (G): H 7.980 7.980 7.539 0.441
RESID 162 (P): HA 4.460 4.460 4.535 -0.075
RESID 162 (P): CA 63.450 63.450 62.979 0.471
RESID 162 (P): CB 32.200 32.200 31.926 0.274
N HA C CA CB H
RESID 2 (S): -1.432 -0.176 ----- 0.474 -0.015 -0.163
RESID 3 (D): 1.898 0.213 ----- 0.235 0.886 -0.112
RESID 4 (P): ----- 0.069 ----- -0.013 -0.669 -----
RESID 5 (L): 2.785 0.004 ----- -0.014 0.670 -0.440
RESID 6 (H): 9.522 0.855 ----- -2.065 1.188 1.392
RESID 7 (V): 0.786 -0.386 ----- -0.732 2.629 0.446
RESID 8 (T): -1.008 0.536 ----- -0.337 1.208 -0.942
RESID 9 (F): -2.715 0.029 ----- 0.723 3.418 -0.042
RESID 10 (V): -1.460 0.178 ----- -0.552 2.066 -0.556
RESID 11 (C): -3.103 -1.207 ----- 1.242 -1.122 -0.779
RESID 12 (T): ----- 0.875 ----- 1.637 1.984 -----
RESID 13 (G): ----- ----- ----- -0.362 ----- -----
RESID 14 (N): 3.008 -0.369 ----- 0.351 4.186 1.124
RESID 15 (I): -8.791 -0.171 ----- 1.476 3.006 -0.716
RESID 16 (C): -4.805 0.339 ----- 0.561 0.008 -0.414
RESID 18 (S): 7.056 -0.563 ----- -0.635 3.674 2.887
RESID 19 (P): ----- -0.202 ----- 0.064 -2.217 -----
RESID 20 (M): -5.783 -0.234 ----- 1.742 1.573 -1.229
RESID 21 (A): -1.772 -0.411 ----- 0.681 -1.260 -0.938
RESID 22 (E): -3.499 -0.497 ----- -0.262 -0.054 0.106
RESID 23 (K): -1.994 -0.180 ----- -0.272 -1.540 0.464
RESID 24 (M): -4.415 0.453 ----- -0.858 3.269 0.188
RESID 25 (F): 2.991 -0.279 ----- 0.133 1.998 0.699
RESID 26 (A): -4.431 0.356 ----- 1.038 0.975 1.508
RESID 27 (Q): -0.682 0.019 ----- 0.770 0.525 -0.096
RESID 28 (Q): -2.280 0.061 ----- 0.314 -0.862 0.664
RESID 29 (L): -0.375 -0.033 ----- -0.101 0.508 0.203
RESID 30 (R): 2.637 -0.088 ----- 0.688 0.256 0.013
RESID 31 (H): 1.314 0.107 ----- -0.525 0.414 0.112
RESID 32 (R): -1.901 0.110 ----- -0.288 -0.672 -0.332
RESID 33 (G): -2.099 ----- ----- 1.163 ----- -0.590
RESID 34 (L): 2.333 -0.177 ----- 0.444 0.720 -0.551
RESID 35 (G): -0.468 ----- ----- -0.513 ----- 0.928
RESID 36 (D): -2.886 0.232 ----- -1.139 0.162 -0.117
RESID 37 (A): 1.769 0.035 ----- -0.364 0.770 0.226
RESID 38 (V): -0.503 0.384 ----- -0.691 1.095 -0.872
RESID 39 (R): 1.506 -0.033 ----- 1.361 3.334 1.343
RESID 40 (V): 2.016 0.854 ----- -0.751 0.745 0.497
RESID 41 (T): -0.724 0.098 ----- 0.140 2.569 0.120
RESID 42 (S): -3.562 0.570 ----- 0.270 -0.733 -0.559
RESID 43 (A): -0.812 -0.873 ----- -0.679 -1.134 -0.416
RESID 44 (G): -2.027 ----- ----- -1.633 ----- 0.400
RESID 45 (T): -2.968 -0.025 ----- 0.297 -0.727 0.700
RESID 46 (G): 2.497 ----- ----- -0.023 ----- 0.667
RESID 47 (N): -4.063 0.155 ----- -2.421 2.127 -0.107
RESID 48 (W): -4.164 -0.404 ----- 0.733 -0.476 -1.611
RESID 49 (H): -3.147 0.050 ----- -1.744 1.853 0.172
RESID 50 (V): -0.708 -0.450 ----- 1.042 -0.364 -0.625
RESID 51 (G): -0.595 ----- ----- -0.220 ----- -0.009
RESID 52 (S): 0.927 -0.092 ----- 0.543 -0.337 0.235
RESID 53 (C): 0.794 -0.451 ----- 1.665 -3.425 -0.196
RESID 54 (A): -6.141 -0.070 ----- -0.569 -2.541 -0.043
RESID 55 (D): -2.333 -0.089 ----- 0.368 3.117 -0.059
RESID 56 (E): 1.163 0.190 ----- 0.427 0.211 0.368
RESID 57 (R): 2.748 0.020 ----- -0.289 -1.791 0.391
RESID 58 (A): -1.128 0.023 ----- 0.297 0.281 -0.851
RESID 59 (A): -2.379 -0.090 ----- -0.137 -0.296 0.024
RESID 60 (G): -2.540 ----- ----- 0.051 ----- -0.026
RESID 61 (V): 2.782 0.039 ----- 1.180 0.297 -0.162
RESID 62 (L): -0.927 -0.271 ----- 0.525 0.067 -0.255
RESID 63 (R): 0.066 -0.109 ----- 0.521 0.786 0.252
RESID 64 (A): 1.010 -0.051 ----- 0.366 -0.195 0.108
RESID 65 (H): -2.208 -0.025 ----- -0.567 0.449 -0.481
RESID 66 (G): 1.124 ----- ----- 1.126 ----- 0.178
RESID 67 (Y): -1.557 -0.046 ----- 0.999 0.872 0.127
RESID 68 (P): ----- 0.062 ----- -0.270 0.351 -----
RESID 69 (T): -6.479 -0.119 ----- 0.075 1.372 -0.162
RESID 70 (D): 0.312 -0.242 ----- 1.189 -0.401 0.155
RESID 71 (H): -2.058 -0.155 ----- 0.959 2.640 0.127
RESID 72 (R): -1.381 -0.641 ----- 0.323 0.727 -0.963
RESID 73 (A): -1.734 0.413 ----- -0.406 -1.354 0.788
RESID 74 (A): 1.170 0.019 ----- 0.186 1.760 1.200
RESID 75 (Q): 3.377 0.287 ----- -0.129 -1.116 0.408
RESID 76 (V): 1.425 -0.075 ----- 0.517 1.670 0.707
RESID 77 (G): 5.532 ----- ----- -0.459 ----- 2.768
RESID 78 (T): -1.246 -0.275 ----- -0.846 0.174 0.094
RESID 79 (E): 0.043 -0.063 ----- 0.032 0.704 0.182
RESID 80 (H): 1.255 -0.291 ----- 1.570 0.859 -0.453
RESID 81 (L): -5.756 -0.177 ----- -0.218 -0.877 -0.461
RESID 82 (A): 0.832 0.057 ----- -0.572 0.513 -0.413
RESID 83 (A): 0.611 -0.390 ----- 1.230 -1.996 0.126
RESID 84 (D): -1.610 -0.310 ----- 1.594 0.895 0.026
RESID 85 (L): -4.390 -0.565 ----- 0.946 0.451 -0.947
RESID 86 (L): 0.508 -0.218 ----- 1.516 -0.342 -0.362
RESID 87 (V): -4.271 -0.288 ----- -1.913 -1.070 -0.086
RESID 88 (A): -1.270 -0.417 ----- -0.426 -0.359 -0.653
RESID 89 (L): 8.493 -0.212 ----- 0.277 -3.910 -0.061
RESID 90 (D): 9.995 -0.027 ----- -0.424 -0.151 3.972
RESID 91 (R): -4.035 0.092 ----- -0.762 0.384 0.485
RESID 92 (N): 2.102 -0.099 ----- 0.373 0.212 0.433
RESID 93 (H): 1.386 -0.142 ----- 0.637 1.905 -0.191
RESID 94 (A): -3.465 -0.218 ----- 0.004 -0.337 -1.164
RESID 95 (R): -2.051 -0.121 ----- 0.169 0.202 -0.240
RESID 96 (L): 0.996 0.102 ----- 0.233 -0.398 0.150
RESID 97 (L): 0.020 0.086 ----- 0.098 0.640 -0.060
RESID 98 (R): -0.194 0.562 ----- -0.720 -0.988 -0.118
RESID 99 (Q): 2.967 -0.127 ----- 0.584 0.157 0.154
RESID 100 (L): 1.470 0.082 ----- 0.273 0.290 -0.032
RESID 101 (G): 0.842 ----- ----- 0.663 ----- 0.063
RESID 102 (V): 1.299 -0.547 ----- 1.586 -1.295 -0.156
RESID 103 (E): 14.648 -0.268 ----- 1.637 -3.835 1.260
RESID 104 (A): 1.701 -0.485 ----- 1.026 -0.365 -0.203
RESID 105 (A): -5.004 0.024 ----- -0.497 0.295 0.011
RESID 106 (R): -0.546 -0.243 ----- -0.650 0.837 -0.202
RESID 107 (V): -2.961 0.733 ----- -2.382 2.890 -0.634
RESID 108 (R): -3.156 0.006 ----- -0.661 1.096 -0.771
RESID 109 (M): -2.265 0.042 ----- -0.479 -1.718 0.208
RESID 110 (L): 1.863 -0.311 ----- 0.432 -0.586 0.009
RESID 111 (R): -4.299 -0.174 ----- 1.913 -0.713 0.358
RESID 112 (S): -0.325 -0.012 ----- 1.250 0.690 -0.033
RESID 113 (F): 0.796 -0.129 ----- 0.797 -0.165 -0.081
RESID 114 (D): -0.325 0.068 ----- -1.077 0.854 -0.065
RESID 115 (P): ----- 0.111 ----- 0.245 0.243 -----
RESID 116 (R): 0.758 -0.231 ----- 1.857 0.398 0.209
RESID 117 (S): 1.387 -0.228 ----- -0.987 0.149 0.296
RESID 118 (G): 2.446 ----- ----- 0.419 ----- -0.298
RESID 119 (T): ----- -0.423 ----- 0.389 -0.844 -----
RESID 120 (H): ----- -0.206 ----- 0.660 -1.807 -----
RESID 121 (A): 0.629 -0.304 ----- -0.007 -2.318 -0.179
RESID 122 (L): 1.396 -0.336 ----- -0.953 0.759 -0.476
RESID 123 (D): 4.427 -0.019 ----- 2.180 -0.371 0.783
RESID 124 (V): 0.470 -0.003 ----- 1.243 -2.325 -0.482
RESID 125 (E): 2.708 -0.042 ----- 0.531 -0.737 0.639
RESID 126 (D): 4.868 -0.625 ----- 0.033 0.775 0.332
RESID 127 (P): ----- 0.295 ----- -0.932 -1.136 -----
RESID 128 (Y): 0.161 -0.491 ----- 3.449 -1.084 -0.709
RESID 129 (Y): 4.117 -0.371 ----- 1.570 -2.740 0.819
RESID 130 (G): -0.497 ----- ----- -0.904 ----- -0.081
RESID 131 (D): 0.313 0.516 ----- 0.023 0.648 1.347
RESID 132 (H): ----- -0.057 ----- 1.219 0.364 -----
RESID 133 (S): 0.013 0.059 ----- -0.195 -0.217 0.164
RESID 134 (D): 1.023 0.149 ----- 0.205 0.787 -0.395
RESID 135 (F): 0.277 -0.484 ----- 3.739 1.243 0.481
RESID 136 (E): 3.125 -0.028 ----- 0.722 -0.344 -0.239
RESID 137 (E): -0.134 0.125 ----- 0.005 -0.301 -0.867
RESID 138 (V): 0.351 -0.146 ----- 0.549 -0.370 0.250
RESID 139 (F): -1.272 -0.385 ----- 0.878 0.323 0.103
RESID 140 (A): -1.211 -0.429 ----- 0.296 -0.108 -0.411
RESID 141 (V): -0.219 0.213 ----- -1.009 0.464 0.165
RESID 142 (I): 1.754 -0.061 ----- 0.556 -0.459 0.123
RESID 143 (E): 0.645 -0.216 ----- 0.582 0.656 0.316
RESID 144 (S): -3.392 0.007 ----- -0.776 0.145 -0.335
RESID 145 (A): -1.159 -0.234 ----- -0.589 2.614 -0.195
RESID 146 (L): -5.455 0.066 ----- -0.439 0.054 -0.657
RESID 147 (P): ----- 0.137 ----- 3.411 0.235 -----
RESID 148 (G): -3.795 ----- ----- 1.779 ----- 0.029
RESID 149 (L): 4.335 0.210 ----- 0.083 -0.129 -0.711
RESID 150 (H): 2.639 0.005 ----- 0.956 0.593 -0.232
RESID 151 (D): -1.514 -0.005 ----- -0.044 -0.605 -0.411
RESID 152 (W): 0.635 -0.613 ----- 1.552 -0.429 0.038
RESID 153 (V): 3.366 -0.484 ----- 0.471 0.344 0.144
RESID 154 (D): -0.888 -0.125 ----- -0.780 -1.128 0.198
RESID 155 (E): 0.636 -0.007 ----- -0.110 -0.008 -0.625
RESID 156 (R): 0.240 -0.202 ----- -0.205 -0.284 -0.290
RESID 157 (L): 1.906 -0.039 ----- -0.473 0.806 0.289
RESID 158 (A): -0.316 -0.023 ----- -0.890 -0.708 -0.345
RESID 159 (R): 1.550 0.016 ----- -0.345 0.581 -0.088
RESID 160 (N): -0.758 0.131 ----- -0.027 0.912 0.536
RESID 161 (G): 1.432 ----- ----- 0.400 ----- 0.441
RESID 162 (P): ----- -0.075 ----- 0.471 0.274 -----
DATA CS_STAT_INFO N RMS: 3.160 ppm Count: 149 Average Difference: 0.090 +/- 3.170 ppm
DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 175 Average Difference: 0.039 +/- 0.371 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 161 Average Difference: -0.227 +/- 0.972 ppm
DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 147 Average Difference: -0.209 +/- 1.398 ppm
DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 149 Average Difference: -0.047 +/- 0.706 ppm