REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zg1_1_A DATA FIRST_RESID 25 DATA SEQUENCE VYELQVQKSV TVQEGLcVLV PcSFSYPWRS WYSSPPLYVY WFRDGEIPYY DATA SEQUENCE AEVVATNNPD RRVKPETQGR FRLLGDVQKK NcSLSIGDAR MEDTGSYFFR DATA SEQUENCE VERGRDVKYS YQQNKLNLEV TALIEKPDIH XXEPLESGRP TRLScSLPGS DATA SEQUENCE cEAGPPLTFS WTGNALSPLD PETTRSSELT LTPRPEDHGT NLTcQMKRQX DATA SEQUENCE XXXTTERTVQ LNVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 25 V HA 0.000 nan 4.120 nan 0.000 0.244 25 V C 0.000 176.057 176.094 -0.062 0.000 1.182 25 V CA 0.000 62.306 62.300 0.009 0.000 1.235 25 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 26 Y N 2.981 123.251 120.300 -0.051 0.000 2.454 26 Y HA 0.677 5.228 4.550 0.002 0.000 0.345 26 Y C 0.383 176.396 175.900 0.188 0.000 0.970 26 Y CA -0.422 57.640 58.100 -0.064 0.000 1.204 26 Y CB 0.890 38.872 38.460 -0.797 0.000 1.122 26 Y HN 0.280 nan 8.280 nan 0.000 0.514 27 E N 3.931 124.377 120.200 0.411 0.000 2.288 27 E HA 0.584 4.935 4.350 0.002 0.000 0.268 27 E C -2.168 174.601 176.600 0.282 0.000 0.885 27 E CA -1.104 55.501 56.400 0.341 0.000 0.767 27 E CB 2.092 31.889 29.700 0.161 0.000 1.220 27 E HN 0.559 nan 8.360 nan 0.000 0.427 28 L N 3.348 124.676 121.223 0.176 0.000 2.441 28 L HA 0.323 4.665 4.340 0.002 0.000 0.270 28 L C -1.551 175.338 176.870 0.033 0.000 0.973 28 L CA -0.366 54.447 54.840 -0.044 0.000 0.842 28 L CB 1.764 43.644 42.059 -0.298 0.000 1.239 28 L HN 0.447 nan 8.230 nan 0.000 0.406 29 Q N 4.445 124.252 119.800 0.011 0.000 2.314 29 Q HA 0.710 5.052 4.340 0.002 0.000 0.259 29 Q C -1.159 174.860 176.000 0.032 0.000 0.951 29 Q CA -0.281 55.541 55.803 0.030 0.000 0.909 29 Q CB 2.480 31.228 28.738 0.017 0.000 1.236 29 Q HN 0.550 nan 8.270 nan 0.000 0.444 30 V N 2.511 122.460 119.914 0.058 0.000 3.106 30 V HA 0.151 4.273 4.120 0.002 0.000 0.280 30 V C -1.257 174.882 176.094 0.074 0.000 1.525 30 V CA -0.809 61.533 62.300 0.070 0.000 0.999 30 V CB 2.429 34.329 31.823 0.128 0.000 1.186 30 V HN 0.905 nan 8.190 nan 0.000 0.448 31 Q N 5.369 125.201 119.800 0.053 0.000 2.392 31 Q HA 0.303 4.644 4.340 0.002 0.000 0.262 31 Q C 0.387 176.432 176.000 0.075 0.000 1.003 31 Q CA -0.150 55.684 55.803 0.051 0.000 0.888 31 Q CB 0.996 29.751 28.738 0.028 0.000 1.260 31 Q HN 0.805 nan 8.270 nan 0.000 0.435 32 K N 1.030 121.476 120.400 0.077 0.000 2.103 32 K HA 0.012 4.333 4.320 0.002 0.000 0.204 32 K C 0.804 177.459 176.600 0.091 0.000 1.052 32 K CA 0.698 57.043 56.287 0.097 0.000 0.945 32 K CB 0.067 32.620 32.500 0.088 0.000 0.722 32 K HN 0.472 nan 8.250 nan 0.000 0.443 33 S N 0.409 116.148 115.700 0.064 0.000 2.568 33 S HA 0.558 5.029 4.470 0.002 0.000 0.302 33 S C -1.086 173.534 174.600 0.033 0.000 1.082 33 S CA -0.772 57.462 58.200 0.057 0.000 1.009 33 S CB 1.666 64.895 63.200 0.049 0.000 1.069 33 S HN 0.040 nan 8.310 nan 0.000 0.500 34 V N 2.369 122.299 119.914 0.026 0.000 3.012 34 V HA 0.619 4.740 4.120 0.002 0.000 0.307 34 V C -0.791 175.301 176.094 -0.002 0.000 1.166 34 V CA -0.824 61.474 62.300 -0.003 0.000 0.974 34 V CB 2.132 33.934 31.823 -0.036 0.000 1.040 34 V HN 0.982 nan 8.190 nan 0.000 0.428 35 T N 1.966 116.510 114.554 -0.017 0.000 2.893 35 T HA 0.881 5.232 4.350 0.002 0.000 0.291 35 T C -0.865 173.814 174.700 -0.035 0.000 1.028 35 T CA -0.779 61.312 62.100 -0.015 0.000 0.995 35 T CB 2.079 70.943 68.868 -0.008 0.000 1.051 35 T HN 0.623 nan 8.240 nan 0.000 0.470 36 V N 1.205 121.099 119.914 -0.034 0.000 2.969 36 V HA 0.407 4.528 4.120 0.002 0.000 0.304 36 V C -0.842 175.230 176.094 -0.038 0.000 1.192 36 V CA -1.243 61.027 62.300 -0.050 0.000 0.962 36 V CB 2.015 33.791 31.823 -0.080 0.000 1.045 36 V HN 0.879 nan 8.190 nan 0.000 0.428 37 Q N 1.885 121.661 119.800 -0.040 0.000 2.286 37 Q HA 0.303 4.645 4.340 0.002 0.000 0.257 37 Q C 0.248 176.225 176.000 -0.038 0.000 0.941 37 Q CA -0.180 55.603 55.803 -0.033 0.000 0.912 37 Q CB 1.563 30.281 28.738 -0.034 0.000 1.192 37 Q HN 0.826 nan 8.270 nan 0.000 0.410 38 E N 1.073 121.256 120.200 -0.029 0.000 2.565 38 E HA -0.161 4.190 4.350 0.002 0.000 0.268 38 E C 0.708 177.283 176.600 -0.042 0.000 1.000 38 E CA 1.067 57.450 56.400 -0.029 0.000 0.964 38 E CB 0.089 29.777 29.700 -0.019 0.000 0.955 38 E HN 0.831 nan 8.360 nan 0.000 0.459 39 G N 3.207 111.979 108.800 -0.046 0.000 2.304 39 G HA2 -0.295 3.666 3.960 0.002 0.000 0.252 39 G HA3 -0.295 3.666 3.960 0.002 0.000 0.252 39 G C 0.406 175.266 174.900 -0.067 0.000 1.014 39 G CA 0.608 45.675 45.100 -0.056 0.000 0.619 39 G HN 0.422 nan 8.290 nan 0.000 0.525 40 L N -0.039 121.143 121.223 -0.068 0.000 2.891 40 L HA 0.768 5.110 4.340 0.002 0.000 0.216 40 L C 1.322 178.133 176.870 -0.098 0.000 1.209 40 L CA -0.503 54.292 54.840 -0.074 0.000 0.957 40 L CB 0.738 42.759 42.059 -0.063 0.000 1.876 40 L HN 0.704 nan 8.230 nan 0.000 0.532 41 c N -1.309 117.229 118.600 -0.104 0.000 3.239 41 c HA 0.851 5.422 4.570 0.002 0.000 0.317 41 c C -0.535 173.476 174.090 -0.133 0.000 1.310 41 c CA -0.814 55.430 56.329 -0.142 0.000 1.371 41 c CB 1.055 43.480 42.510 -0.142 0.000 1.714 41 c HN 0.610 nan 8.230 nan 0.000 0.473 42 V N 1.283 121.096 119.914 -0.169 0.000 3.159 42 V HA 0.881 5.002 4.120 0.002 0.000 0.308 42 V C -1.820 174.174 176.094 -0.167 0.000 1.190 42 V CA -0.569 61.644 62.300 -0.146 0.000 1.037 42 V CB 2.075 33.814 31.823 -0.139 0.000 1.060 42 V HN 1.385 nan 8.190 nan 0.000 0.437 43 L N 5.058 126.201 121.223 -0.133 0.000 2.343 43 L HA 0.714 5.055 4.340 0.002 0.000 0.278 43 L C -0.992 175.803 176.870 -0.125 0.000 0.996 43 L CA -0.109 54.652 54.840 -0.131 0.000 0.831 43 L CB 1.565 43.567 42.059 -0.094 0.000 1.232 43 L HN 0.452 nan 8.230 nan 0.000 0.413 44 V N 7.417 127.235 119.914 -0.160 0.000 2.320 44 V HA 0.391 4.513 4.120 0.002 0.000 0.265 44 V C -1.990 174.043 176.094 -0.102 0.000 1.048 44 V CA -1.403 60.810 62.300 -0.145 0.000 0.865 44 V CB 0.584 32.274 31.823 -0.223 0.000 1.043 44 V HN 0.712 nan 8.190 nan 0.000 0.474 45 P HA 0.217 nan 4.420 nan 0.000 0.268 45 P C -0.473 176.819 177.300 -0.013 0.000 1.204 45 P CA 0.054 63.134 63.100 -0.032 0.000 0.768 45 P CB 0.581 32.266 31.700 -0.025 0.000 0.842 46 c N 2.943 121.545 118.600 0.004 0.000 2.985 46 c HA 0.726 5.297 4.570 0.002 0.000 0.332 46 c C -1.207 172.893 174.090 0.016 0.000 1.164 46 c CA -0.022 56.318 56.329 0.019 0.000 1.347 46 c CB 0.688 43.234 42.510 0.061 0.000 1.764 46 c HN 0.728 nan 8.230 nan 0.000 0.489 47 S N 2.988 118.689 115.700 0.003 0.000 2.564 47 S HA 0.944 5.415 4.470 0.002 0.000 0.274 47 S C -1.004 173.609 174.600 0.022 0.000 1.124 47 S CA -0.607 57.591 58.200 -0.003 0.000 0.869 47 S CB 1.631 64.804 63.200 -0.045 0.000 1.105 47 S HN 1.667 nan 8.310 nan 0.000 0.472 48 F N -0.987 118.889 119.950 -0.123 0.000 2.668 48 F HA 0.897 5.426 4.527 0.002 0.000 0.309 48 F C -0.886 174.944 175.800 0.050 0.000 1.117 48 F CA -0.754 57.184 58.000 -0.104 0.000 0.951 48 F CB 1.264 40.143 39.000 -0.202 0.000 1.323 48 F HN 0.852 nan 8.300 nan 0.000 0.451 49 S N 1.153 116.934 115.700 0.135 0.000 2.595 49 S HA 0.898 5.369 4.470 0.002 0.000 0.281 49 S C -1.614 173.100 174.600 0.189 0.000 1.117 49 S CA -0.723 57.475 58.200 -0.003 0.000 0.873 49 S CB 2.138 65.276 63.200 -0.105 0.000 1.108 49 S HN 1.599 nan 8.310 nan 0.000 0.477 50 Y N -2.074 118.159 120.300 -0.112 0.000 2.592 50 Y HA 0.739 5.290 4.550 0.002 0.000 0.334 50 Y C -3.307 172.435 175.900 -0.264 0.000 1.136 50 Y CA -2.283 55.570 58.100 -0.412 0.000 1.042 50 Y CB 0.493 38.814 38.460 -0.231 0.000 1.325 50 Y HN 0.568 nan 8.280 nan 0.000 0.457 51 P HA 0.025 nan 4.420 nan 0.000 0.266 51 P C -1.145 176.270 177.300 0.193 0.000 1.215 51 P CA 0.542 63.587 63.100 -0.092 0.000 0.763 51 P CB 0.639 32.333 31.700 -0.010 0.000 0.806 52 W N 5.596 126.793 121.300 -0.172 0.000 2.934 52 W HA 0.217 4.878 4.660 0.003 0.000 0.333 52 W C 0.520 177.033 176.519 -0.009 0.000 1.035 52 W CA -0.784 56.531 57.345 -0.051 0.000 1.256 52 W CB 1.729 31.118 29.460 -0.119 0.000 1.306 52 W HN 0.398 nan 8.180 nan 0.000 0.430 53 R N 2.279 122.513 120.500 -0.444 0.000 2.127 53 R HA -0.202 4.139 4.340 0.002 0.000 0.238 53 R C 1.809 177.980 176.300 -0.216 0.000 1.134 53 R CA 2.251 58.211 56.100 -0.233 0.000 0.975 53 R CB -0.014 30.285 30.300 -0.001 0.000 0.865 53 R HN 0.665 nan 8.270 nan 0.000 0.447 54 S N -2.575 112.766 115.700 -0.597 0.000 2.765 54 S HA -0.097 4.374 4.470 0.002 0.000 0.266 54 S C -0.012 174.520 174.600 -0.113 0.000 1.302 54 S CA 0.553 58.620 58.200 -0.222 0.000 1.274 54 S CB -2.466 60.722 63.200 -0.021 0.000 1.559 54 S HN 0.514 nan 8.310 nan 0.000 0.658 55 W N 0.780 121.891 121.300 -0.314 0.000 2.184 55 W HA 0.601 5.262 4.660 0.002 0.000 0.338 55 W C 0.984 177.424 176.519 -0.133 0.000 1.257 55 W CA -1.117 56.108 57.345 -0.200 0.000 1.243 55 W CB -0.564 28.850 29.460 -0.078 0.000 1.122 55 W HN 0.149 nan 8.180 nan 0.000 0.585 56 Y N 1.740 122.123 120.300 0.138 0.000 2.279 56 Y HA -0.330 4.221 4.550 0.002 0.000 0.278 56 Y C 2.254 178.096 175.900 -0.096 0.000 1.243 56 Y CA 2.428 60.553 58.100 0.042 0.000 1.223 56 Y CB -1.324 37.195 38.460 0.099 0.000 0.962 56 Y HN 0.359 nan 8.280 nan 0.000 0.543 57 S N -0.122 115.421 115.700 -0.261 0.000 2.670 57 S HA 0.163 4.635 4.470 0.002 0.000 0.328 57 S C 0.257 174.705 174.600 -0.254 0.000 1.179 57 S CA -0.135 57.824 58.200 -0.401 0.000 1.194 57 S CB 0.594 63.212 63.200 -0.970 0.000 1.359 57 S HN 0.208 nan 8.310 nan 0.000 0.555 58 S N 5.539 121.220 115.700 -0.032 0.000 2.457 58 S HA 0.405 4.877 4.470 0.002 0.000 0.216 58 S C -1.779 172.842 174.600 0.034 0.000 1.392 58 S CA -1.374 56.882 58.200 0.094 0.000 1.102 58 S CB -0.122 63.119 63.200 0.069 0.000 1.114 58 S HN 0.791 nan 8.310 nan 0.000 0.484 59 P HA 0.342 nan 4.420 nan 0.000 0.272 59 P C -2.769 174.414 177.300 -0.194 0.000 1.230 59 P CA -1.309 61.761 63.100 -0.049 0.000 0.788 59 P CB -0.148 31.552 31.700 0.000 0.000 0.949 60 P HA 0.095 nan 4.420 nan 0.000 0.272 60 P C -0.711 176.176 177.300 -0.688 0.000 1.223 60 P CA -0.266 62.536 63.100 -0.497 0.000 0.784 60 P CB 0.538 31.868 31.700 -0.616 0.000 0.923 61 L N 3.787 124.602 121.223 -0.680 0.000 2.262 61 L HA 0.380 4.722 4.340 0.002 0.000 0.288 61 L C -1.227 175.314 176.870 -0.548 0.000 1.035 61 L CA -0.791 53.712 54.840 -0.562 0.000 0.820 61 L CB -0.289 41.551 42.059 -0.364 0.000 1.204 61 L HN 0.231 nan 8.230 nan 0.000 0.424 62 Y N 4.817 124.991 120.300 -0.210 0.000 2.335 62 Y HA 0.647 5.198 4.550 0.002 0.000 0.338 62 Y C 0.173 175.818 175.900 -0.426 0.000 0.977 62 Y CA -1.146 56.775 58.100 -0.299 0.000 1.114 62 Y CB 1.972 40.318 38.460 -0.191 0.000 1.182 62 Y HN 0.536 nan 8.280 nan 0.000 0.463 63 V N 0.607 120.227 119.914 -0.490 0.000 2.960 63 V HA 0.740 4.861 4.120 0.002 0.000 0.315 63 V C -1.665 173.821 176.094 -1.013 0.000 1.087 63 V CA -1.085 60.804 62.300 -0.685 0.000 0.982 63 V CB 2.065 33.551 31.823 -0.561 0.000 1.039 63 V HN 0.630 nan 8.190 nan 0.000 0.437 64 Y N -0.032 119.796 120.300 -0.785 0.000 2.597 64 Y HA 0.715 5.267 4.550 0.003 0.000 0.340 64 Y C -1.196 174.175 175.900 -0.882 0.000 1.097 64 Y CA -1.336 56.327 58.100 -0.729 0.000 1.037 64 Y CB 1.725 39.670 38.460 -0.859 0.000 1.305 64 Y HN 0.806 nan 8.280 nan 0.000 0.463 65 W N 1.673 122.662 121.300 -0.517 0.000 2.739 65 W HA 0.732 5.394 4.660 0.003 0.000 0.331 65 W C -1.490 174.618 176.519 -0.685 0.000 1.049 65 W CA -0.454 56.685 57.345 -0.344 0.000 1.234 65 W CB 1.488 30.895 29.460 -0.087 0.000 1.404 65 W HN 0.285 nan 8.180 nan 0.000 0.477 66 F N 1.650 121.489 119.950 -0.186 0.000 2.631 66 F HA 0.581 5.110 4.527 0.003 0.000 0.328 66 F C 0.641 176.430 175.800 -0.019 0.000 1.067 66 F CA -1.404 56.431 58.000 -0.275 0.000 0.969 66 F CB 1.111 39.664 39.000 -0.745 0.000 1.332 66 F HN -0.091 nan 8.300 nan 0.000 0.490 67 R N 0.902 121.540 120.500 0.229 0.000 2.531 67 R HA 0.123 4.465 4.340 0.002 0.000 0.273 67 R C -1.032 175.398 176.300 0.216 0.000 1.070 67 R CA -0.489 55.609 56.100 -0.003 0.000 1.112 67 R CB 0.817 31.092 30.300 -0.042 0.000 1.049 67 R HN 0.616 nan 8.270 nan 0.000 0.508 68 D N 0.047 120.509 120.400 0.102 0.000 2.458 68 D HA 0.113 4.754 4.640 0.002 0.000 0.243 68 D C 0.952 177.315 176.300 0.105 0.000 1.146 68 D CA 1.865 55.982 54.000 0.195 0.000 0.877 68 D CB 0.381 41.220 40.800 0.065 0.000 1.176 68 D HN 0.672 nan 8.370 nan 0.000 0.461 69 G N 2.814 111.634 108.800 0.033 0.000 2.159 69 G HA2 -0.264 3.698 3.960 0.002 0.000 0.256 69 G HA3 -0.264 3.698 3.960 0.002 0.000 0.256 69 G C 0.266 175.168 174.900 0.003 0.000 0.977 69 G CA 0.321 45.396 45.100 -0.043 0.000 0.652 69 G HN 0.585 nan 8.290 nan 0.000 0.531 70 E N -0.689 119.584 120.200 0.122 0.000 2.345 70 E HA 0.548 4.900 4.350 0.002 0.000 0.259 70 E C -0.240 176.334 176.600 -0.043 0.000 1.117 70 E CA -0.704 55.727 56.400 0.053 0.000 0.913 70 E CB 0.950 30.697 29.700 0.079 0.000 1.057 70 E HN 0.171 nan 8.360 nan 0.000 0.432 71 I N 2.888 123.408 120.570 -0.083 0.000 2.312 71 I HA 0.129 4.301 4.170 0.002 0.000 0.290 71 I C -1.815 174.101 176.117 -0.334 0.000 1.008 71 I CA -2.095 59.128 61.300 -0.128 0.000 1.226 71 I CB 1.049 39.111 38.000 0.104 0.000 1.371 71 I HN 0.292 nan 8.210 nan 0.000 0.468 72 P HA -0.274 nan 4.420 nan 0.000 0.218 72 P C 1.542 178.549 177.300 -0.489 0.000 1.165 72 P CA 1.950 64.522 63.100 -0.880 0.000 0.922 72 P CB -0.067 31.190 31.700 -0.738 0.000 0.794 73 Y N -2.958 117.063 120.300 -0.466 0.000 2.173 73 Y HA -0.254 4.297 4.550 0.002 0.000 0.282 73 Y C 1.696 177.171 175.900 -0.707 0.000 1.192 73 Y CA 0.912 58.625 58.100 -0.645 0.000 1.176 73 Y CB -0.576 37.309 38.460 -0.959 0.000 0.969 73 Y HN 0.112 nan 8.280 nan 0.000 0.519 74 Y N -1.928 118.391 120.300 0.031 0.000 2.500 74 Y HA 0.490 5.041 4.550 0.002 0.000 0.246 74 Y C 0.663 176.558 175.900 -0.008 0.000 1.146 74 Y CA -0.352 57.752 58.100 0.005 0.000 1.230 74 Y CB 0.336 38.796 38.460 0.001 0.000 1.214 74 Y HN -0.128 nan 8.280 nan 0.000 0.526 75 A N 0.775 123.631 122.820 0.059 0.000 2.303 75 A HA 0.434 4.755 4.320 0.002 0.000 0.317 75 A C -0.217 177.494 177.584 0.212 0.000 1.149 75 A CA -0.587 51.512 52.037 0.104 0.000 0.822 75 A CB 0.442 19.453 19.000 0.018 0.000 1.131 75 A HN 0.313 nan 8.150 nan 0.000 0.493 76 E N 0.752 121.062 120.200 0.183 0.000 2.259 76 E HA 0.352 4.703 4.350 0.002 0.000 0.281 76 E C 0.175 176.889 176.600 0.191 0.000 1.037 76 E CA -0.478 56.013 56.400 0.152 0.000 0.854 76 E CB 1.283 31.034 29.700 0.085 0.000 1.051 76 E HN 0.606 nan 8.360 nan 0.000 0.409 77 V N 1.535 121.518 119.914 0.114 0.000 2.924 77 V HA 0.021 4.143 4.120 0.002 0.000 0.305 77 V C 1.217 177.241 176.094 -0.116 0.000 1.073 77 V CA -0.081 62.135 62.300 -0.141 0.000 1.098 77 V CB 1.268 32.932 31.823 -0.265 0.000 1.000 77 V HN 0.642 nan 8.190 nan 0.000 0.484 78 V N 0.563 120.371 119.914 -0.177 0.000 2.788 78 V HA 0.608 4.730 4.120 0.002 0.000 0.251 78 V C 0.863 176.867 176.094 -0.150 0.000 1.068 78 V CA 1.065 63.237 62.300 -0.212 0.000 1.090 78 V CB -0.585 31.046 31.823 -0.319 0.000 0.710 78 V HN 2.048 nan 8.190 nan 0.000 0.467 79 A N -1.234 121.532 122.820 -0.091 0.000 2.577 79 A HA 0.734 5.055 4.320 0.002 0.000 0.297 79 A C -0.469 177.077 177.584 -0.063 0.000 1.060 79 A CA 0.313 52.345 52.037 -0.008 0.000 0.697 79 A CB 1.533 20.595 19.000 0.103 0.000 1.281 79 A HN 0.596 nan 8.150 nan 0.000 0.402 80 T N 0.005 114.500 114.554 -0.099 0.000 2.749 80 T HA 0.476 4.827 4.350 0.002 0.000 0.310 80 T C -0.813 173.773 174.700 -0.190 0.000 1.496 80 T CA 0.157 62.103 62.100 -0.257 0.000 1.006 80 T CB 1.205 69.837 68.868 -0.392 0.000 1.457 80 T HN 1.235 nan 8.240 nan 0.000 0.497 81 N N 1.647 120.198 118.700 -0.249 0.000 2.200 81 N HA 0.088 4.830 4.740 0.002 0.000 0.224 81 N C -0.334 175.121 175.510 -0.091 0.000 1.179 81 N CA -0.440 52.550 53.050 -0.100 0.000 0.877 81 N CB 0.100 38.570 38.487 -0.028 0.000 1.072 81 N HN 0.445 nan 8.380 nan 0.000 0.519 82 N N 2.768 121.283 118.700 -0.309 0.000 2.420 82 N HA 0.177 4.918 4.740 0.002 0.000 0.249 82 N C -1.531 173.806 175.510 -0.288 0.000 1.033 82 N CA -1.436 51.292 53.050 -0.536 0.000 0.944 82 N CB 1.679 39.734 38.487 -0.720 0.000 1.113 82 N HN 0.032 nan 8.380 nan 0.000 0.502 83 P HA -0.046 nan 4.420 nan 0.000 0.225 83 P C 0.027 177.271 177.300 -0.095 0.000 1.148 83 P CA 0.941 63.983 63.100 -0.096 0.000 0.779 83 P CB 0.635 32.313 31.700 -0.036 0.000 0.780 84 D N -0.815 119.500 120.400 -0.141 0.000 2.327 84 D HA -0.002 4.639 4.640 0.002 0.000 0.205 84 D C 1.021 177.283 176.300 -0.064 0.000 0.989 84 D CA 0.441 54.388 54.000 -0.090 0.000 0.873 84 D CB -0.170 40.574 40.800 -0.093 0.000 0.955 84 D HN 0.058 nan 8.370 nan 0.000 0.515 85 R N 1.681 122.136 120.500 -0.076 0.000 2.389 85 R HA 0.149 4.490 4.340 0.002 0.000 0.295 85 R C -0.182 176.119 176.300 0.001 0.000 1.075 85 R CA -0.424 55.673 56.100 -0.005 0.000 1.005 85 R CB 0.266 30.610 30.300 0.074 0.000 0.987 85 R HN -0.174 nan 8.270 nan 0.000 0.452 86 R N 2.976 123.489 120.500 0.022 0.000 2.442 86 R HA 0.230 4.571 4.340 0.002 0.000 0.291 86 R C -0.958 175.358 176.300 0.026 0.000 1.069 86 R CA -0.239 55.874 56.100 0.021 0.000 1.022 86 R CB 0.601 30.918 30.300 0.028 0.000 0.976 86 R HN 0.418 nan 8.270 nan 0.000 0.443 87 V N 5.330 125.250 119.914 0.010 0.000 2.472 87 V HA 0.203 4.325 4.120 0.002 0.000 0.290 87 V C 0.008 176.105 176.094 0.005 0.000 1.037 87 V CA -0.815 61.485 62.300 0.001 0.000 0.908 87 V CB 1.673 33.490 31.823 -0.009 0.000 0.985 87 V HN 0.802 nan 8.190 nan 0.000 0.454 88 K N 5.419 125.817 120.400 -0.003 0.000 2.491 88 K HA 0.024 4.345 4.320 0.002 0.000 0.279 88 K C -1.704 174.897 176.600 0.001 0.000 1.026 88 K CA -0.783 55.503 56.287 -0.001 0.000 1.070 88 K CB 0.423 32.910 32.500 -0.022 0.000 0.887 88 K HN 0.397 nan 8.250 nan 0.000 0.481 89 P HA -0.214 nan 4.420 nan 0.000 0.217 89 P C 0.255 177.569 177.300 0.023 0.000 1.148 89 P CA 1.343 64.453 63.100 0.016 0.000 0.828 89 P CB 0.265 31.975 31.700 0.016 0.000 0.783 90 E N -1.328 118.884 120.200 0.021 0.000 2.204 90 E HA -0.110 4.242 4.350 0.002 0.000 0.194 90 E C 1.753 178.391 176.600 0.064 0.000 0.989 90 E CA 1.738 58.160 56.400 0.037 0.000 0.824 90 E CB -1.169 28.550 29.700 0.031 0.000 0.756 90 E HN 0.400 nan 8.360 nan 0.000 0.477 91 T N -2.751 111.820 114.554 0.028 0.000 3.022 91 T HA 0.085 4.437 4.350 0.002 0.000 0.250 91 T C 0.783 175.559 174.700 0.127 0.000 1.060 91 T CA -0.416 61.738 62.100 0.089 0.000 1.013 91 T CB 0.008 68.738 68.868 -0.230 0.000 0.982 91 T HN -0.095 nan 8.240 nan 0.000 0.508 92 Q N 1.112 120.949 119.800 0.061 0.000 2.262 92 Q HA 0.350 4.692 4.340 0.002 0.000 0.298 92 Q C 1.472 177.508 176.000 0.061 0.000 1.083 92 Q CA 1.266 57.099 55.803 0.050 0.000 0.962 92 Q CB -0.034 28.722 28.738 0.029 0.000 1.104 92 Q HN 0.673 nan 8.270 nan 0.000 0.376 93 G N 3.047 111.879 108.800 0.054 0.000 2.347 93 G HA2 -0.375 3.587 3.960 0.002 0.000 0.247 93 G HA3 -0.375 3.587 3.960 0.002 0.000 0.247 93 G C 0.926 175.845 174.900 0.031 0.000 1.037 93 G CA 0.566 45.687 45.100 0.036 0.000 0.622 93 G HN 0.655 nan 8.290 nan 0.000 0.521 94 R N -0.952 119.594 120.500 0.078 0.000 2.156 94 R HA 0.336 4.677 4.340 0.002 0.000 0.207 94 R C 0.067 176.309 176.300 -0.098 0.000 1.040 94 R CA 0.435 56.541 56.100 0.010 0.000 1.013 94 R CB 0.230 30.569 30.300 0.065 0.000 0.931 94 R HN 0.332 nan 8.270 nan 0.000 0.465 95 F N 1.463 121.360 119.950 -0.089 0.000 2.402 95 F HA 0.431 4.960 4.527 0.003 0.000 0.355 95 F C 0.074 175.812 175.800 -0.103 0.000 1.123 95 F CA -0.616 57.304 58.000 -0.133 0.000 1.021 95 F CB 1.292 40.198 39.000 -0.157 0.000 1.160 95 F HN -0.334 nan 8.300 nan 0.000 0.451 96 R N 3.642 124.146 120.500 0.006 0.000 2.621 96 R HA 0.521 4.862 4.340 0.002 0.000 0.284 96 R C -1.385 174.913 176.300 -0.003 0.000 0.998 96 R CA -1.084 55.021 56.100 0.009 0.000 0.895 96 R CB 2.507 32.800 30.300 -0.012 0.000 1.195 96 R HN 0.550 nan 8.270 nan 0.000 0.450 97 L N 4.625 125.871 121.223 0.039 0.000 2.361 97 L HA 0.277 4.618 4.340 0.002 0.000 0.278 97 L C -0.191 176.702 176.870 0.038 0.000 1.113 97 L CA -0.112 54.768 54.840 0.068 0.000 0.849 97 L CB 0.271 42.400 42.059 0.117 0.000 1.155 97 L HN 0.335 nan 8.230 nan 0.000 0.452 98 L N 2.973 124.211 121.223 0.025 0.000 2.387 98 L HA 0.798 5.139 4.340 0.002 0.000 0.266 98 L C 0.857 177.747 176.870 0.034 0.000 1.059 98 L CA -0.589 54.259 54.840 0.013 0.000 0.801 98 L CB 1.139 43.190 42.059 -0.013 0.000 1.223 98 L HN 0.769 nan 8.230 nan 0.000 0.456 99 G N 0.961 109.775 108.800 0.024 0.000 2.860 99 G HA2 -0.222 3.740 3.960 0.002 0.000 0.553 99 G HA3 -0.222 3.740 3.960 0.002 0.000 0.553 99 G C -0.927 174.002 174.900 0.048 0.000 1.439 99 G CA -0.524 44.595 45.100 0.031 0.000 0.879 99 G HN 0.765 nan 8.290 nan 0.000 0.545 100 D N -0.229 120.197 120.400 0.044 0.000 2.313 100 D HA 0.418 5.060 4.640 0.002 0.000 0.239 100 D C 1.728 178.082 176.300 0.090 0.000 1.142 100 D CA -0.046 53.984 54.000 0.051 0.000 0.847 100 D CB 1.293 42.109 40.800 0.026 0.000 1.082 100 D HN 0.317 nan 8.370 nan 0.000 0.480 101 V N 4.010 124.001 119.914 0.128 0.000 2.594 101 V HA -0.197 3.924 4.120 0.002 0.000 0.253 101 V C 2.102 178.321 176.094 0.208 0.000 1.069 101 V CA 1.290 63.734 62.300 0.239 0.000 1.082 101 V CB -0.368 31.570 31.823 0.191 0.000 0.680 101 V HN 0.595 nan 8.190 nan 0.000 0.469 102 Q N 0.163 120.017 119.800 0.090 0.000 2.515 102 Q HA -0.006 4.335 4.340 0.002 0.000 0.212 102 Q C 1.002 177.004 176.000 0.004 0.000 0.970 102 Q CA 0.706 56.532 55.803 0.038 0.000 0.941 102 Q CB -0.034 28.705 28.738 0.001 0.000 0.998 102 Q HN 0.592 nan 8.270 nan 0.000 0.518 103 K N 0.405 120.806 120.400 0.001 0.000 3.202 103 K HA 0.179 4.500 4.320 0.002 0.000 0.206 103 K C -0.305 176.229 176.600 -0.110 0.000 1.142 103 K CA -0.209 56.048 56.287 -0.051 0.000 0.979 103 K CB 0.648 33.132 32.500 -0.027 0.000 0.863 103 K HN -0.039 nan 8.250 nan 0.000 0.479 104 K N -0.374 119.879 120.400 -0.245 0.000 3.274 104 K HA -0.222 4.100 4.320 0.002 0.000 0.305 104 K C -0.132 176.314 176.600 -0.256 0.000 1.225 104 K CA 0.660 56.606 56.287 -0.570 0.000 0.904 104 K CB -1.065 31.167 32.500 -0.446 0.000 1.227 104 K HN 0.254 nan 8.250 nan 0.000 0.453 105 N N 1.119 119.851 118.700 0.054 0.000 2.439 105 N HA 0.150 4.892 4.740 0.002 0.000 0.249 105 N C 0.338 176.029 175.510 0.302 0.000 1.003 105 N CA -0.717 52.422 53.050 0.148 0.000 0.942 105 N CB 0.641 39.177 38.487 0.081 0.000 1.115 105 N HN 0.303 nan 8.380 nan 0.000 0.505 106 c N 0.601 119.341 118.600 0.233 0.000 2.778 106 c HA 0.411 4.982 4.570 0.002 0.000 0.294 106 c C 0.638 174.821 174.090 0.154 0.000 1.331 106 c CA -0.910 55.456 56.329 0.063 0.000 1.741 106 c CB -1.825 40.235 42.510 -0.750 0.000 2.106 106 c HN 0.499 nan 8.230 nan 0.000 0.603 107 S N 1.870 117.629 115.700 0.098 0.000 2.593 107 S HA 0.274 4.746 4.470 0.002 0.000 0.300 107 S C -0.341 174.258 174.600 -0.003 0.000 1.267 107 S CA 0.345 58.564 58.200 0.032 0.000 1.065 107 S CB 0.255 63.459 63.200 0.007 0.000 0.807 107 S HN 0.574 nan 8.310 nan 0.000 0.499 108 L N 3.191 124.333 121.223 -0.135 0.000 2.331 108 L HA 0.659 5.000 4.340 0.002 0.000 0.275 108 L C -0.053 176.671 176.870 -0.243 0.000 1.022 108 L CA 0.011 54.695 54.840 -0.261 0.000 0.812 108 L CB 2.050 43.733 42.059 -0.627 0.000 1.257 108 L HN 0.587 nan 8.230 nan 0.000 0.435 109 S N 5.175 120.734 115.700 -0.234 0.000 2.659 109 S HA 0.673 5.145 4.470 0.002 0.000 0.312 109 S C -0.929 173.443 174.600 -0.380 0.000 1.114 109 S CA -0.777 57.277 58.200 -0.244 0.000 1.063 109 S CB 0.279 63.384 63.200 -0.157 0.000 0.996 109 S HN 0.407 nan 8.310 nan 0.000 0.478 110 I N 4.378 124.658 120.570 -0.483 0.000 2.336 110 I HA 0.557 4.728 4.170 0.002 0.000 0.292 110 I C 0.869 176.702 176.117 -0.474 0.000 0.991 110 I CA -0.493 60.349 61.300 -0.763 0.000 1.227 110 I CB 0.562 38.057 38.000 -0.842 0.000 1.366 110 I HN 0.731 nan 8.210 nan 0.000 0.466 111 G N 2.996 111.542 108.800 -0.423 0.000 2.498 111 G HA2 0.442 4.403 3.960 0.002 0.000 0.312 111 G HA3 0.442 4.403 3.960 0.002 0.000 0.312 111 G C -0.316 174.476 174.900 -0.180 0.000 1.230 111 G CA -0.422 44.536 45.100 -0.236 0.000 0.968 111 G HN 0.721 nan 8.290 nan 0.000 0.481 112 D N -0.793 119.534 120.400 -0.121 0.000 2.697 112 D HA -0.037 4.605 4.640 0.002 0.000 0.235 112 D C 1.007 177.262 176.300 -0.075 0.000 1.167 112 D CA 0.914 54.865 54.000 -0.082 0.000 0.656 112 D CB -1.088 39.679 40.800 -0.056 0.000 1.025 112 D HN 0.969 nan 8.370 nan 0.000 0.419 113 A N 1.365 124.124 122.820 -0.101 0.000 2.613 113 A HA 0.317 4.638 4.320 0.002 0.000 0.230 113 A C 0.630 178.202 177.584 -0.019 0.000 1.051 113 A CA 0.580 52.570 52.037 -0.078 0.000 0.754 113 A CB 0.409 19.359 19.000 -0.083 0.000 0.979 113 A HN 0.381 nan 8.150 nan 0.000 0.510 114 R N 2.040 122.555 120.500 0.026 0.000 2.725 114 R HA 0.353 4.694 4.340 0.002 0.000 0.277 114 R C 0.683 177.017 176.300 0.058 0.000 0.987 114 R CA -1.018 55.106 56.100 0.041 0.000 0.901 114 R CB 1.099 31.437 30.300 0.063 0.000 1.207 114 R HN 0.785 nan 8.270 nan 0.000 0.463 115 M N 1.121 120.745 119.600 0.041 0.000 2.106 115 M HA -0.165 4.317 4.480 0.002 0.000 0.259 115 M C 1.043 177.381 176.300 0.064 0.000 1.068 115 M CA 1.925 57.252 55.300 0.044 0.000 1.100 115 M CB -0.555 32.062 32.600 0.028 0.000 1.351 115 M HN 0.510 nan 8.290 nan 0.000 0.404 116 E N 0.600 120.839 120.200 0.066 0.000 2.209 116 E HA -0.178 4.174 4.350 0.002 0.000 0.196 116 E C 1.437 178.105 176.600 0.114 0.000 0.993 116 E CA 1.084 57.528 56.400 0.073 0.000 0.819 116 E CB -0.429 29.309 29.700 0.063 0.000 0.745 116 E HN 0.468 nan 8.360 nan 0.000 0.477 117 D N -0.023 120.476 120.400 0.165 0.000 2.312 117 D HA -0.041 4.601 4.640 0.002 0.000 0.211 117 D C 0.057 176.538 176.300 0.302 0.000 0.964 117 D CA 0.601 54.774 54.000 0.289 0.000 0.877 117 D CB -0.371 40.643 40.800 0.357 0.000 0.924 117 D HN 0.067 nan 8.370 nan 0.000 0.515 118 T N 0.733 115.396 114.554 0.181 0.000 2.908 118 T HA 0.436 4.788 4.350 0.002 0.000 0.301 118 T C 0.724 175.500 174.700 0.126 0.000 1.019 118 T CA 0.642 62.834 62.100 0.154 0.000 1.152 118 T CB 0.964 69.886 68.868 0.089 0.000 0.966 118 T HN 0.302 nan 8.240 nan 0.000 0.540 119 G N 1.472 110.354 108.800 0.137 0.000 2.356 119 G HA2 0.355 4.317 3.960 0.002 0.000 0.288 119 G HA3 0.355 4.317 3.960 0.002 0.000 0.288 119 G C -0.887 174.032 174.900 0.032 0.000 1.302 119 G CA -0.541 44.571 45.100 0.020 0.000 0.887 119 G HN 0.748 nan 8.290 nan 0.000 0.521 120 S N -1.340 114.311 115.700 -0.081 0.000 2.651 120 S HA 0.898 5.369 4.470 0.002 0.000 0.291 120 S C -1.258 173.260 174.600 -0.138 0.000 1.141 120 S CA -0.445 57.778 58.200 0.039 0.000 1.027 120 S CB 0.833 64.082 63.200 0.080 0.000 1.043 120 S HN 0.612 nan 8.310 nan 0.000 0.530 121 Y N 1.419 121.904 120.300 0.309 0.000 2.562 121 Y HA 0.599 5.151 4.550 0.003 0.000 0.345 121 Y C -0.487 175.798 175.900 0.642 0.000 1.045 121 Y CA -1.086 57.269 58.100 0.425 0.000 1.028 121 Y CB 1.519 40.186 38.460 0.345 0.000 1.297 121 Y HN 0.718 nan 8.280 nan 0.000 0.463 122 F N 0.253 120.573 119.950 0.618 0.000 2.613 122 F HA 0.791 5.319 4.527 0.002 0.000 0.314 122 F C -1.949 173.987 175.800 0.227 0.000 1.075 122 F CA -1.923 56.335 58.000 0.430 0.000 0.945 122 F CB 1.337 40.486 39.000 0.248 0.000 1.310 122 F HN 0.306 nan 8.300 nan 0.000 0.467 123 F N 2.914 122.688 119.950 -0.293 0.000 2.450 123 F HA 0.743 5.271 4.527 0.003 0.000 0.332 123 F C -0.497 175.265 175.800 -0.063 0.000 1.093 123 F CA -0.729 56.782 58.000 -0.813 0.000 1.003 123 F CB 1.402 39.571 39.000 -1.385 0.000 1.151 123 F HN 0.821 nan 8.300 nan 0.000 0.474 124 R N 5.049 125.072 120.500 -0.796 0.000 2.725 124 R HA 0.763 5.104 4.340 0.002 0.000 0.277 124 R C -1.948 174.038 176.300 -0.524 0.000 0.987 124 R CA -0.825 55.087 56.100 -0.314 0.000 0.901 124 R CB 2.011 32.292 30.300 -0.032 0.000 1.207 124 R HN 0.635 nan 8.270 nan 0.000 0.463 125 V N -0.757 119.064 119.914 -0.155 0.000 2.864 125 V HA 0.728 4.850 4.120 0.002 0.000 0.314 125 V C -0.936 175.147 176.094 -0.019 0.000 1.073 125 V CA -0.662 61.547 62.300 -0.151 0.000 0.956 125 V CB 1.974 33.770 31.823 -0.045 0.000 1.023 125 V HN 0.915 nan 8.190 nan 0.000 0.435 126 E N 1.945 122.123 120.200 -0.037 0.000 2.311 126 E HA 0.638 4.989 4.350 0.002 0.000 0.281 126 E C -1.291 175.247 176.600 -0.103 0.000 0.905 126 E CA -0.716 55.691 56.400 0.011 0.000 0.778 126 E CB 2.828 32.617 29.700 0.149 0.000 1.240 126 E HN 0.783 nan 8.360 nan 0.000 0.410 127 R N 2.167 122.591 120.500 -0.126 0.000 2.518 127 R HA 0.500 4.841 4.340 0.002 0.000 0.287 127 R C -0.211 176.064 176.300 -0.043 0.000 1.135 127 R CA 0.362 56.321 56.100 -0.236 0.000 0.967 127 R CB 1.293 31.254 30.300 -0.566 0.000 1.212 127 R HN 0.771 nan 8.270 nan 0.000 0.422 128 G N 2.662 111.464 108.800 0.004 0.000 2.804 128 G HA2 -0.328 3.633 3.960 0.002 0.000 0.230 128 G HA3 -0.328 3.633 3.960 0.002 0.000 0.230 128 G C 0.109 175.075 174.900 0.110 0.000 1.386 128 G CA 0.187 45.351 45.100 0.106 0.000 0.875 128 G HN 0.697 nan 8.290 nan 0.000 0.557 129 R N -0.456 120.115 120.500 0.118 0.000 2.236 129 R HA 0.026 4.368 4.340 0.002 0.000 0.208 129 R C 1.768 178.140 176.300 0.120 0.000 1.036 129 R CA 1.517 57.679 56.100 0.105 0.000 1.001 129 R CB -0.200 30.154 30.300 0.091 0.000 0.896 129 R HN 0.621 nan 8.270 nan 0.000 0.464 130 D N -0.058 120.438 120.400 0.160 0.000 2.144 130 D HA -0.033 4.609 4.640 0.002 0.000 0.207 130 D C 0.218 176.646 176.300 0.214 0.000 0.970 130 D CA 0.747 54.856 54.000 0.183 0.000 0.853 130 D CB 0.193 41.121 40.800 0.212 0.000 1.007 130 D HN -0.033 nan 8.370 nan 0.000 0.469 131 V N 2.719 122.784 119.914 0.252 0.000 2.439 131 V HA 0.155 4.276 4.120 0.002 0.000 0.271 131 V C 0.179 176.372 176.094 0.165 0.000 1.040 131 V CA 0.317 62.779 62.300 0.271 0.000 1.002 131 V CB 0.408 32.369 31.823 0.230 0.000 1.000 131 V HN 0.032 nan 8.190 nan 0.000 0.477 132 K N 5.208 125.719 120.400 0.185 0.000 2.571 132 K HA 0.544 4.866 4.320 0.002 0.000 0.252 132 K C -1.778 174.891 176.600 0.117 0.000 0.956 132 K CA -0.868 55.472 56.287 0.088 0.000 0.822 132 K CB 2.840 35.349 32.500 0.015 0.000 1.286 132 K HN 0.594 nan 8.250 nan 0.000 0.439 133 Y N 0.244 120.473 120.300 -0.118 0.000 2.337 133 Y HA 0.140 4.691 4.550 0.002 0.000 0.318 133 Y C -1.625 174.116 175.900 -0.264 0.000 1.258 133 Y CA -0.347 57.598 58.100 -0.258 0.000 1.132 133 Y CB 1.741 39.996 38.460 -0.341 0.000 1.307 133 Y HN 0.538 nan 8.280 nan 0.000 0.428 134 S N 5.323 120.597 115.700 -0.710 0.000 2.462 134 S HA 0.343 4.814 4.470 0.002 0.000 0.294 134 S C -1.095 173.165 174.600 -0.566 0.000 1.144 134 S CA -0.451 57.540 58.200 -0.349 0.000 1.088 134 S CB 0.273 63.368 63.200 -0.175 0.000 1.009 134 S HN 0.519 nan 8.310 nan 0.000 0.484 135 Y N 2.787 123.114 120.300 0.045 0.000 2.735 135 Y HA 0.135 4.687 4.550 0.003 0.000 0.354 135 Y C 1.779 177.739 175.900 0.101 0.000 1.288 135 Y CA -0.396 57.796 58.100 0.154 0.000 1.836 135 Y CB -0.229 38.436 38.460 0.342 0.000 1.920 135 Y HN 0.608 nan 8.280 nan 0.000 0.438 136 Q N 0.188 119.980 119.800 -0.013 0.000 2.364 136 Q HA -0.149 4.192 4.340 0.002 0.000 0.207 136 Q C 1.275 177.298 176.000 0.039 0.000 0.970 136 Q CA 0.889 56.649 55.803 -0.072 0.000 0.888 136 Q CB 0.237 28.828 28.738 -0.244 0.000 0.951 136 Q HN 0.671 nan 8.270 nan 0.000 0.469 137 Q N 0.299 120.166 119.800 0.112 0.000 2.163 137 Q HA -0.008 4.333 4.340 0.002 0.000 0.198 137 Q C 0.441 176.547 176.000 0.177 0.000 0.954 137 Q CA 0.753 56.636 55.803 0.132 0.000 0.851 137 Q CB -0.156 28.675 28.738 0.156 0.000 0.928 137 Q HN 0.412 nan 8.270 nan 0.000 0.459 138 N N 0.778 119.629 118.700 0.253 0.000 2.575 138 N HA 0.093 4.835 4.740 0.002 0.000 0.275 138 N C -0.583 175.105 175.510 0.296 0.000 1.202 138 N CA -0.127 53.076 53.050 0.255 0.000 0.945 138 N CB 0.359 39.005 38.487 0.264 0.000 1.247 138 N HN -0.097 nan 8.380 nan 0.000 0.510 139 K N 0.388 120.956 120.400 0.280 0.000 2.402 139 K HA 0.140 4.461 4.320 0.002 0.000 0.265 139 K C -0.388 176.422 176.600 0.350 0.000 0.978 139 K CA -0.013 56.483 56.287 0.349 0.000 0.913 139 K CB 0.291 32.948 32.500 0.262 0.000 0.954 139 K HN 0.154 nan 8.250 nan 0.000 0.511 140 L N 2.337 123.817 121.223 0.428 0.000 2.343 140 L HA 0.373 4.714 4.340 0.002 0.000 0.278 140 L C -1.350 175.711 176.870 0.318 0.000 0.996 140 L CA -0.216 54.825 54.840 0.335 0.000 0.831 140 L CB 1.155 43.395 42.059 0.302 0.000 1.232 140 L HN 0.503 nan 8.230 nan 0.000 0.413 141 N N 5.510 124.339 118.700 0.214 0.000 2.426 141 N HA 0.408 5.150 4.740 0.002 0.000 0.275 141 N C -1.265 174.345 175.510 0.165 0.000 1.019 141 N CA -0.421 52.743 53.050 0.189 0.000 0.941 141 N CB 2.330 40.894 38.487 0.129 0.000 1.123 141 N HN 0.459 nan 8.380 nan 0.000 0.486 142 L N 1.458 122.808 121.223 0.212 0.000 2.349 142 L HA 0.369 4.710 4.340 0.002 0.000 0.278 142 L C -0.189 176.759 176.870 0.130 0.000 0.996 142 L CA -0.420 54.516 54.840 0.160 0.000 0.825 142 L CB 1.368 43.556 42.059 0.215 0.000 1.243 142 L HN 0.500 nan 8.230 nan 0.000 0.412 143 E N 4.107 124.352 120.200 0.074 0.000 2.145 143 E HA 0.461 4.813 4.350 0.002 0.000 0.270 143 E C -1.625 174.997 176.600 0.037 0.000 0.906 143 E CA -0.730 55.704 56.400 0.057 0.000 0.761 143 E CB 1.653 31.377 29.700 0.041 0.000 1.116 143 E HN 0.507 nan 8.360 nan 0.000 0.408 144 V N 5.374 125.312 119.914 0.041 0.000 2.288 144 V HA 0.156 4.278 4.120 0.002 0.000 0.266 144 V C 0.345 176.447 176.094 0.013 0.000 1.048 144 V CA -0.413 61.900 62.300 0.022 0.000 0.842 144 V CB 0.789 32.633 31.823 0.035 0.000 1.064 144 V HN 0.770 nan 8.190 nan 0.000 0.472 145 T N 3.432 117.988 114.554 0.003 0.000 2.698 145 T HA 0.526 4.878 4.350 0.002 0.000 0.295 145 T C 0.589 175.285 174.700 -0.006 0.000 1.007 145 T CA 0.080 62.180 62.100 -0.001 0.000 0.980 145 T CB 0.914 69.779 68.868 -0.005 0.000 1.036 145 T HN 0.803 nan 8.240 nan 0.000 0.526 146 A N 0.593 123.408 122.820 -0.008 0.000 2.302 146 A HA 0.575 4.896 4.320 0.002 0.000 0.285 146 A C -0.290 177.282 177.584 -0.019 0.000 1.105 146 A CA -0.607 51.422 52.037 -0.013 0.000 0.816 146 A CB 0.084 19.077 19.000 -0.011 0.000 1.067 146 A HN 0.654 nan 8.150 nan 0.000 0.489 147 L N 3.298 124.506 121.223 -0.025 0.000 2.407 147 L HA 0.281 4.623 4.340 0.002 0.000 0.282 147 L C 0.773 177.625 176.870 -0.031 0.000 1.110 147 L CA 0.392 55.213 54.840 -0.031 0.000 0.863 147 L CB -0.169 41.867 42.059 -0.040 0.000 1.207 147 L HN 0.652 nan 8.230 nan 0.000 0.454 148 I N -0.184 120.369 120.570 -0.028 0.000 4.057 148 I HA 0.344 4.516 4.170 0.002 0.000 0.334 148 I C 0.437 176.537 176.117 -0.028 0.000 1.308 148 I CA -0.320 60.965 61.300 -0.026 0.000 1.125 148 I CB 0.089 38.077 38.000 -0.020 0.000 1.034 148 I HN 0.377 nan 8.210 nan 0.000 0.401 149 E N 3.395 123.577 120.200 -0.030 0.000 2.383 149 E HA 0.279 4.631 4.350 0.002 0.000 0.264 149 E C -0.721 175.856 176.600 -0.039 0.000 1.050 149 E CA 0.171 56.552 56.400 -0.031 0.000 0.896 149 E CB 1.417 31.100 29.700 -0.029 0.000 0.982 149 E HN 0.346 nan 8.360 nan 0.000 0.424 150 K N 2.938 123.314 120.400 -0.038 0.000 2.203 150 K HA 0.368 4.690 4.320 0.002 0.000 0.251 150 K C -2.174 174.395 176.600 -0.052 0.000 0.944 150 K CA -1.873 54.384 56.287 -0.049 0.000 0.829 150 K CB 1.463 33.934 32.500 -0.048 0.000 1.125 150 K HN 0.307 nan 8.250 nan 0.000 0.430 151 P HA -0.025 nan 4.420 nan 0.000 0.272 151 P C -0.930 176.331 177.300 -0.064 0.000 1.243 151 P CA 0.133 63.196 63.100 -0.061 0.000 0.803 151 P CB 0.502 32.148 31.700 -0.090 0.000 0.974 152 D N -0.790 119.577 120.400 -0.054 0.000 2.527 152 D HA 0.500 5.142 4.640 0.002 0.000 0.233 152 D C -0.709 175.514 176.300 -0.128 0.000 1.063 152 D CA -0.272 53.657 54.000 -0.120 0.000 0.880 152 D CB 0.957 41.689 40.800 -0.114 0.000 1.457 152 D HN 0.103 nan 8.370 nan 0.000 0.475 153 I N 2.739 123.175 120.570 -0.223 0.000 2.466 153 I HA 0.269 4.441 4.170 0.002 0.000 0.279 153 I C -0.238 175.757 176.117 -0.203 0.000 1.033 153 I CA -0.454 60.791 61.300 -0.092 0.000 1.123 153 I CB 0.614 38.626 38.000 0.020 0.000 1.237 153 I HN 0.343 nan 8.210 nan 0.000 0.460 158 P HA 0.410 nan 4.420 nan 0.000 0.214 158 P C -0.404 176.906 177.300 0.015 0.000 1.110 158 P CA -0.205 62.902 63.100 0.013 0.000 0.659 158 P CB 0.297 32.001 31.700 0.008 0.000 0.803 159 L N -1.104 120.127 121.223 0.014 0.000 3.223 159 L HA -0.110 4.231 4.340 0.002 0.000 0.573 159 L C -0.778 176.102 176.870 0.018 0.000 1.328 159 L CA -0.042 54.810 54.840 0.020 0.000 0.992 159 L CB -1.847 40.231 42.059 0.032 0.000 1.794 159 L HN 0.357 nan 8.230 nan 0.000 0.823 160 E N 0.265 120.470 120.200 0.008 0.000 2.176 160 E HA 0.305 4.656 4.350 0.002 0.000 0.267 160 E C 0.128 176.727 176.600 -0.001 0.000 0.893 160 E CA -0.488 55.914 56.400 0.003 0.000 0.761 160 E CB 2.023 31.723 29.700 -0.001 0.000 1.133 160 E HN 0.192 nan 8.360 nan 0.000 0.409 161 S N 2.810 118.509 115.700 -0.003 0.000 2.858 161 S HA 0.205 4.676 4.470 0.002 0.000 0.328 161 S C 0.668 175.263 174.600 -0.009 0.000 1.149 161 S CA 0.944 59.140 58.200 -0.006 0.000 1.421 161 S CB -0.943 62.250 63.200 -0.012 0.000 1.461 161 S HN 0.825 nan 8.310 nan 0.000 0.587 162 G N 3.933 112.727 108.800 -0.010 0.000 2.338 162 G HA2 -0.110 3.852 3.960 0.002 0.000 0.115 162 G HA3 -0.110 3.852 3.960 0.002 0.000 0.115 162 G C -0.332 174.561 174.900 -0.013 0.000 1.053 162 G CA -0.625 44.468 45.100 -0.013 0.000 0.733 162 G HN 0.748 nan 8.290 nan 0.000 0.482 163 R N 0.427 120.918 120.500 -0.014 0.000 2.686 163 R HA 0.584 4.926 4.340 0.002 0.000 0.283 163 R C -2.443 173.845 176.300 -0.021 0.000 0.978 163 R CA -2.080 54.011 56.100 -0.015 0.000 0.897 163 R CB 2.607 32.900 30.300 -0.011 0.000 1.192 163 R HN -0.003 nan 8.270 nan 0.000 0.457 164 P HA 0.063 nan 4.420 nan 0.000 0.225 164 P C -0.750 176.530 177.300 -0.032 0.000 1.768 164 P CA -0.136 62.946 63.100 -0.030 0.000 0.943 164 P CB 0.001 31.685 31.700 -0.027 0.000 1.936 165 T N 2.022 116.557 114.554 -0.033 0.000 2.930 165 T HA 0.190 4.542 4.350 0.002 0.000 0.306 165 T C 0.632 175.302 174.700 -0.049 0.000 1.045 165 T CA 0.022 62.104 62.100 -0.031 0.000 1.134 165 T CB 0.695 69.549 68.868 -0.024 0.000 0.961 165 T HN 0.233 nan 8.240 nan 0.000 0.545 166 R N 2.196 122.673 120.500 -0.039 0.000 2.480 166 R HA 0.541 4.882 4.340 0.002 0.000 0.306 166 R C -0.663 175.618 176.300 -0.032 0.000 0.958 166 R CA -0.699 55.370 56.100 -0.053 0.000 0.861 166 R CB 1.432 31.707 30.300 -0.040 0.000 1.171 166 R HN 0.473 nan 8.270 nan 0.000 0.445 167 L N 1.239 122.425 121.223 -0.060 0.000 2.358 167 L HA 0.586 4.928 4.340 0.002 0.000 0.268 167 L C 0.122 177.038 176.870 0.077 0.000 1.032 167 L CA -0.757 54.089 54.840 0.010 0.000 0.805 167 L CB 1.833 43.872 42.059 -0.034 0.000 1.253 167 L HN 0.682 nan 8.230 nan 0.000 0.452 168 S N -0.465 115.338 115.700 0.173 0.000 2.750 168 S HA 0.234 4.705 4.470 0.002 0.000 0.276 168 S C -0.930 173.791 174.600 0.202 0.000 1.165 168 S CA -0.779 57.525 58.200 0.173 0.000 1.047 168 S CB 1.062 64.333 63.200 0.118 0.000 1.056 168 S HN 0.662 nan 8.310 nan 0.000 0.481 169 c N 5.309 124.035 118.600 0.209 0.000 2.146 169 c HA 0.765 5.336 4.570 0.002 0.000 0.338 169 c C 0.906 175.095 174.090 0.164 0.000 1.074 169 c CA 0.065 56.447 56.329 0.089 0.000 1.527 169 c CB -1.752 40.647 42.510 -0.185 0.000 1.915 169 c HN 1.009 nan 8.230 nan 0.000 0.453 170 S N 5.000 120.788 115.700 0.146 0.000 2.748 170 S HA 0.857 5.329 4.470 0.002 0.000 0.299 170 S C -0.890 173.772 174.600 0.103 0.000 1.119 170 S CA -0.761 57.545 58.200 0.177 0.000 0.997 170 S CB 1.426 64.715 63.200 0.148 0.000 1.223 170 S HN 0.926 nan 8.310 nan 0.000 0.541 171 L N 0.826 122.094 121.223 0.075 0.000 2.528 171 L HA 0.634 4.975 4.340 0.002 0.000 0.267 171 L C -3.079 173.802 176.870 0.018 0.000 0.961 171 L CA -1.737 53.116 54.840 0.021 0.000 0.866 171 L CB 1.207 43.253 42.059 -0.022 0.000 1.248 171 L HN 0.467 nan 8.230 nan 0.000 0.404 172 P HA 0.331 nan 4.420 nan 0.000 0.268 172 P C 0.636 177.930 177.300 -0.009 0.000 1.208 172 P CA 1.054 64.162 63.100 0.012 0.000 0.777 172 P CB 0.587 32.296 31.700 0.015 0.000 0.875 173 G N 0.493 109.284 108.800 -0.015 0.000 2.180 173 G HA2 -0.271 3.690 3.960 0.002 0.000 0.263 173 G HA3 -0.271 3.690 3.960 0.002 0.000 0.263 173 G C 0.498 175.374 174.900 -0.040 0.000 0.989 173 G CA 0.497 45.578 45.100 -0.032 0.000 0.692 173 G HN 0.753 nan 8.290 nan 0.000 0.526 174 S N -1.582 114.100 115.700 -0.030 0.000 2.632 174 S HA 0.724 5.195 4.470 0.002 0.000 0.271 174 S C 0.383 174.962 174.600 -0.035 0.000 1.260 174 S CA 0.167 58.346 58.200 -0.035 0.000 1.010 174 S CB 1.142 64.329 63.200 -0.022 0.000 0.965 174 S HN 0.725 nan 8.310 nan 0.000 0.534 175 c N 1.327 119.902 118.600 -0.042 0.000 3.080 175 c HA 0.494 5.066 4.570 0.002 0.000 0.307 175 c C 0.408 174.480 174.090 -0.029 0.000 1.311 175 c CA -0.784 55.520 56.329 -0.041 0.000 1.533 175 c CB 1.598 44.069 42.510 -0.065 0.000 1.970 175 c HN 1.013 nan 8.230 nan 0.000 0.467 176 E N 0.926 121.113 120.200 -0.021 0.000 2.311 176 E HA 0.373 4.724 4.350 0.002 0.000 0.198 176 E C 0.850 177.439 176.600 -0.018 0.000 1.115 176 E CA 0.225 56.619 56.400 -0.010 0.000 1.140 176 E CB 0.147 29.847 29.700 0.001 0.000 1.204 176 E HN 0.627 nan 8.360 nan 0.000 0.446 177 A N 1.710 124.510 122.820 -0.033 0.000 1.833 177 A HA 0.174 4.496 4.320 0.002 0.000 0.215 177 A C 1.618 179.188 177.584 -0.024 0.000 1.275 177 A CA 1.061 53.076 52.037 -0.038 0.000 0.602 177 A CB -1.213 17.747 19.000 -0.066 0.000 0.929 177 A HN 0.438 nan 8.150 nan 0.000 0.462 178 G N -0.105 108.678 108.800 -0.028 0.000 2.393 178 G HA2 0.377 4.338 3.960 0.002 0.000 0.268 178 G HA3 0.377 4.338 3.960 0.002 0.000 0.268 178 G C -2.227 172.665 174.900 -0.013 0.000 1.472 178 G CA 0.024 45.114 45.100 -0.016 0.000 1.059 178 G HN 0.474 nan 8.290 nan 0.000 0.555 179 P HA 0.299 nan 4.420 nan 0.000 0.287 179 P C -2.630 174.660 177.300 -0.017 0.000 1.294 179 P CA -1.272 61.823 63.100 -0.009 0.000 0.776 179 P CB 0.943 32.638 31.700 -0.008 0.000 0.889 180 P HA -0.101 nan 4.420 nan 0.000 0.270 180 P C 0.274 177.553 177.300 -0.036 0.000 1.167 180 P CA 0.834 63.936 63.100 0.003 0.000 0.759 180 P CB 0.330 32.053 31.700 0.038 0.000 0.777 181 L N 1.039 122.213 121.223 -0.082 0.000 2.475 181 L HA 0.390 4.731 4.340 0.002 0.000 0.253 181 L C 1.080 177.776 176.870 -0.290 0.000 1.198 181 L CA 0.234 54.922 54.840 -0.253 0.000 0.814 181 L CB 0.513 42.301 42.059 -0.452 0.000 1.134 181 L HN 0.317 nan 8.230 nan 0.000 0.478 182 T N 0.833 115.145 114.554 -0.403 0.000 2.841 182 T HA 0.620 4.971 4.350 0.002 0.000 0.285 182 T C -0.859 173.628 174.700 -0.354 0.000 0.991 182 T CA -0.446 61.524 62.100 -0.217 0.000 0.966 182 T CB 0.261 69.082 68.868 -0.079 0.000 0.962 182 T HN 0.195 nan 8.240 nan 0.000 0.438 183 F N 2.254 122.183 119.950 -0.036 0.000 2.523 183 F HA 0.778 5.306 4.527 0.003 0.000 0.329 183 F C 0.600 176.368 175.800 -0.053 0.000 1.061 183 F CA -1.047 56.896 58.000 -0.095 0.000 0.967 183 F CB 2.042 40.975 39.000 -0.110 0.000 1.218 183 F HN 0.567 nan 8.300 nan 0.000 0.480 184 S N -0.267 115.473 115.700 0.066 0.000 2.599 184 S HA 0.419 4.890 4.470 0.002 0.000 0.269 184 S C -1.860 172.754 174.600 0.022 0.000 1.135 184 S CA -0.957 57.301 58.200 0.097 0.000 1.027 184 S CB -0.203 63.033 63.200 0.061 0.000 1.129 184 S HN 0.528 nan 8.310 nan 0.000 0.458 185 W N 2.198 123.532 121.300 0.057 0.000 2.261 185 W HA 0.626 5.287 4.660 0.001 0.000 0.323 185 W C 0.531 177.064 176.519 0.023 0.000 1.243 185 W CA -0.058 57.309 57.345 0.037 0.000 1.210 185 W CB 1.244 30.717 29.460 0.021 0.000 1.149 185 W HN 0.608 nan 8.180 nan 0.000 0.562 186 T N 1.587 116.280 114.554 0.232 0.000 2.908 186 T HA 0.834 5.186 4.350 0.002 0.000 0.290 186 T C -0.097 174.683 174.700 0.134 0.000 1.034 186 T CA -0.396 61.786 62.100 0.137 0.000 1.010 186 T CB 1.732 70.642 68.868 0.069 0.000 1.068 186 T HN 0.812 nan 8.240 nan 0.000 0.481 187 G N 1.466 110.320 108.800 0.090 0.000 2.345 187 G HA2 0.095 4.056 3.960 0.002 0.000 0.310 187 G HA3 0.095 4.056 3.960 0.002 0.000 0.310 187 G C -0.084 174.846 174.900 0.049 0.000 1.476 187 G CA -0.848 44.294 45.100 0.069 0.000 0.978 187 G HN 0.526 nan 8.290 nan 0.000 0.656 188 N N -0.150 118.571 118.700 0.034 0.000 2.354 188 N HA 0.197 4.938 4.740 0.002 0.000 0.179 188 N C 1.917 177.439 175.510 0.020 0.000 1.021 188 N CA 1.234 54.299 53.050 0.025 0.000 0.887 188 N CB 0.203 38.702 38.487 0.020 0.000 0.974 188 N HN 0.923 nan 8.380 nan 0.000 0.437 189 A N 0.167 122.999 122.820 0.020 0.000 2.648 189 A HA 0.238 4.560 4.320 0.002 0.000 0.269 189 A C 0.563 178.144 177.584 -0.006 0.000 1.392 189 A CA 0.061 52.102 52.037 0.007 0.000 1.019 189 A CB -0.744 18.260 19.000 0.006 0.000 1.009 189 A HN 0.222 nan 8.150 nan 0.000 0.565 190 L N -1.159 120.065 121.223 0.002 0.000 2.959 190 L HA 0.203 4.544 4.340 0.002 0.000 0.259 190 L C 1.819 178.682 176.870 -0.012 0.000 1.185 190 L CA 0.336 55.170 54.840 -0.010 0.000 0.998 190 L CB 0.435 42.507 42.059 0.020 0.000 1.337 190 L HN 0.445 nan 8.230 nan 0.000 0.555 191 S N 0.199 115.894 115.700 -0.008 0.000 2.506 191 S HA 0.148 4.619 4.470 0.002 0.000 0.219 191 S C -0.529 174.063 174.600 -0.014 0.000 1.031 191 S CA 0.051 58.246 58.200 -0.007 0.000 0.911 191 S CB -0.184 63.016 63.200 -0.000 0.000 0.812 191 S HN 0.146 nan 8.310 nan 0.000 0.497 192 P HA -0.025 nan 4.420 nan 0.000 0.216 192 P C 0.323 177.607 177.300 -0.026 0.000 1.150 192 P CA 1.008 64.096 63.100 -0.020 0.000 0.843 192 P CB 0.195 31.881 31.700 -0.023 0.000 0.787 193 L N -2.434 118.768 121.223 -0.036 0.000 2.426 193 L HA 0.294 4.636 4.340 0.002 0.000 0.260 193 L C -0.364 176.484 176.870 -0.037 0.000 1.233 193 L CA -1.272 53.544 54.840 -0.040 0.000 1.267 193 L CB 0.253 42.278 42.059 -0.056 0.000 1.814 193 L HN -0.408 nan 8.230 nan 0.000 0.561 194 D N 2.233 122.609 120.400 -0.040 0.000 2.752 194 D HA -0.041 4.601 4.640 0.002 0.000 0.225 194 D C -1.887 174.398 176.300 -0.027 0.000 1.104 194 D CA 0.065 54.046 54.000 -0.032 0.000 0.832 194 D CB 0.278 41.056 40.800 -0.037 0.000 1.161 194 D HN 0.229 nan 8.370 nan 0.000 0.505 195 P HA 0.075 nan 4.420 nan 0.000 0.249 195 P C 0.057 177.362 177.300 0.009 0.000 1.583 195 P CA 0.220 63.319 63.100 -0.001 0.000 0.988 195 P CB 0.800 32.501 31.700 0.002 0.000 1.530 196 E N -0.286 119.917 120.200 0.006 0.000 2.521 196 E HA -0.001 4.350 4.350 0.002 0.000 0.199 196 E C 0.419 177.031 176.600 0.019 0.000 1.006 196 E CA 0.709 57.120 56.400 0.018 0.000 1.630 196 E CB -0.025 29.684 29.700 0.015 0.000 2.725 196 E HN 0.102 nan 8.360 nan 0.000 1.103 197 T N 0.700 115.252 114.554 -0.004 0.000 4.320 197 T HA 0.225 4.576 4.350 0.002 0.000 0.221 197 T C 0.147 174.828 174.700 -0.032 0.000 0.896 197 T CA 0.124 62.215 62.100 -0.014 0.000 0.928 197 T CB -0.818 68.029 68.868 -0.034 0.000 1.369 197 T HN -0.065 nan 8.240 nan 0.000 0.836 198 T N 0.460 115.028 114.554 0.023 0.000 3.533 198 T HA 0.370 4.721 4.350 0.002 0.000 0.275 198 T C 1.098 175.970 174.700 0.287 0.000 1.000 198 T CA -0.852 61.282 62.100 0.058 0.000 1.015 198 T CB 0.363 69.271 68.868 0.066 0.000 1.153 198 T HN 0.257 nan 8.240 nan 0.000 0.504 199 R N 0.700 121.319 120.500 0.198 0.000 2.316 199 R HA 0.327 4.669 4.340 0.002 0.000 0.201 199 R C 0.696 177.099 176.300 0.171 0.000 0.888 199 R CA -0.027 56.211 56.100 0.230 0.000 1.041 199 R CB 0.087 30.480 30.300 0.155 0.000 1.115 199 R HN 0.273 nan 8.270 nan 0.000 0.559 200 S N 1.441 117.185 115.700 0.072 0.000 2.566 200 S HA -0.041 4.430 4.470 0.002 0.000 0.280 200 S C 1.518 175.972 174.600 -0.244 0.000 1.343 200 S CA 0.335 58.494 58.200 -0.068 0.000 1.036 200 S CB 1.195 64.361 63.200 -0.056 0.000 0.866 200 S HN 0.393 nan 8.310 nan 0.000 0.526 201 S N 0.986 116.333 115.700 -0.589 0.000 2.355 201 S HA -0.107 4.364 4.470 0.002 0.000 0.222 201 S C 0.631 175.123 174.600 -0.180 0.000 1.031 201 S CA 0.632 58.276 58.200 -0.927 0.000 0.993 201 S CB -0.349 62.417 63.200 -0.725 0.000 0.859 201 S HN 0.810 nan 8.310 nan 0.000 0.453 202 E N 0.455 120.594 120.200 -0.102 0.000 2.319 202 E HA 0.521 4.872 4.350 0.002 0.000 0.268 202 E C -1.452 175.105 176.600 -0.073 0.000 1.050 202 E CA -0.777 55.612 56.400 -0.019 0.000 0.878 202 E CB 0.945 30.624 29.700 -0.035 0.000 1.066 202 E HN 0.319 nan 8.360 nan 0.000 0.406 203 L N 2.778 123.911 121.223 -0.151 0.000 2.470 203 L HA 0.366 4.708 4.340 0.002 0.000 0.268 203 L C -1.139 175.587 176.870 -0.239 0.000 0.964 203 L CA -0.199 54.457 54.840 -0.307 0.000 0.839 203 L CB 2.220 43.833 42.059 -0.742 0.000 1.276 203 L HN 0.469 nan 8.230 nan 0.000 0.403 204 T N 5.648 120.091 114.554 -0.185 0.000 2.806 204 T HA 0.719 5.070 4.350 0.002 0.000 0.290 204 T C -1.034 173.577 174.700 -0.148 0.000 0.966 204 T CA -0.100 61.920 62.100 -0.134 0.000 1.060 204 T CB 0.907 69.720 68.868 -0.092 0.000 0.927 204 T HN 0.533 nan 8.240 nan 0.000 0.485 205 L N 3.009 124.157 121.223 -0.125 0.000 2.549 205 L HA 0.518 4.860 4.340 0.002 0.000 0.259 205 L C -0.823 176.002 176.870 -0.075 0.000 0.934 205 L CA -0.221 54.550 54.840 -0.113 0.000 0.865 205 L CB 2.343 44.310 42.059 -0.152 0.000 1.352 205 L HN 0.556 nan 8.230 nan 0.000 0.410 206 T N 5.709 120.228 114.554 -0.059 0.000 2.929 206 T HA 0.411 4.762 4.350 0.002 0.000 0.331 206 T C -2.652 172.029 174.700 -0.033 0.000 1.120 206 T CA -0.931 61.145 62.100 -0.040 0.000 0.973 206 T CB 0.574 69.422 68.868 -0.033 0.000 1.036 206 T HN 0.480 nan 8.240 nan 0.000 0.502 207 P HA -0.012 nan 4.420 nan 0.000 0.250 207 P C -0.232 177.065 177.300 -0.005 0.000 1.161 207 P CA 0.003 63.096 63.100 -0.012 0.000 0.863 207 P CB 0.399 32.100 31.700 0.002 0.000 0.827 208 R N 5.223 125.719 120.500 -0.006 0.000 2.267 208 R HA 0.140 4.481 4.340 0.002 0.000 0.319 208 R C -1.367 174.937 176.300 0.006 0.000 1.067 208 R CA -1.576 54.522 56.100 -0.004 0.000 0.936 208 R CB 0.078 30.373 30.300 -0.007 0.000 1.006 208 R HN 0.309 nan 8.270 nan 0.000 0.452 209 P HA -0.351 nan 4.420 nan 0.000 0.224 209 P C 0.511 177.823 177.300 0.019 0.000 1.031 209 P CA 1.766 64.866 63.100 0.001 0.000 1.031 209 P CB 0.194 31.888 31.700 -0.010 0.000 0.742 210 E N -0.883 119.327 120.200 0.017 0.000 2.253 210 E HA -0.166 4.186 4.350 0.002 0.000 0.202 210 E C 0.361 176.994 176.600 0.055 0.000 1.014 210 E CA 1.231 57.648 56.400 0.029 0.000 0.823 210 E CB -1.117 28.594 29.700 0.019 0.000 0.736 210 E HN 0.464 nan 8.360 nan 0.000 0.478 211 D N 0.925 121.357 120.400 0.053 0.000 2.470 211 D HA 0.080 4.721 4.640 0.002 0.000 0.226 211 D C -0.605 175.766 176.300 0.117 0.000 1.196 211 D CA 0.275 54.311 54.000 0.060 0.000 0.979 211 D CB -0.058 40.761 40.800 0.032 0.000 1.059 211 D HN 0.175 nan 8.370 nan 0.000 0.515 212 H N -0.806 118.265 119.070 0.002 0.000 2.759 212 H HA 0.415 4.972 4.556 0.001 0.000 0.354 212 H C 0.777 176.109 175.328 0.006 0.000 1.074 212 H CA -0.107 55.943 56.048 0.003 0.000 1.226 212 H CB 1.549 31.312 29.762 0.002 0.000 1.648 212 H HN 0.379 nan 8.280 nan 0.000 0.529 213 G N 3.846 112.335 108.800 -0.520 0.000 2.323 213 G HA2 -0.245 3.716 3.960 0.002 0.000 0.292 213 G HA3 -0.245 3.716 3.960 0.002 0.000 0.292 213 G C -0.323 174.498 174.900 -0.132 0.000 1.040 213 G CA 0.696 45.588 45.100 -0.346 0.000 0.942 213 G HN 0.787 nan 8.290 nan 0.000 0.506 214 T N 0.345 114.851 114.554 -0.080 0.000 2.794 214 T HA 0.445 4.797 4.350 0.002 0.000 0.280 214 T C 0.200 174.892 174.700 -0.013 0.000 0.987 214 T CA -0.920 61.164 62.100 -0.026 0.000 0.993 214 T CB 1.322 70.189 68.868 -0.001 0.000 0.939 214 T HN 0.256 nan 8.240 nan 0.000 0.449 215 N N 2.775 121.473 118.700 -0.003 0.000 2.427 215 N HA 0.120 4.862 4.740 0.002 0.000 0.269 215 N C -0.793 174.739 175.510 0.036 0.000 1.235 215 N CA -0.336 52.720 53.050 0.009 0.000 0.934 215 N CB 0.479 38.970 38.487 0.007 0.000 1.121 215 N HN 0.434 nan 8.380 nan 0.000 0.480 216 L N 2.899 124.155 121.223 0.055 0.000 2.296 216 L HA 0.452 4.793 4.340 0.002 0.000 0.286 216 L C -0.108 176.833 176.870 0.119 0.000 1.023 216 L CA -0.092 54.816 54.840 0.114 0.000 0.812 216 L CB 1.368 43.513 42.059 0.144 0.000 1.223 216 L HN 0.380 nan 8.230 nan 0.000 0.421 217 T N 2.881 117.513 114.554 0.131 0.000 2.930 217 T HA 0.505 4.857 4.350 0.002 0.000 0.290 217 T C -1.283 173.384 174.700 -0.054 0.000 1.052 217 T CA -0.510 61.612 62.100 0.036 0.000 1.017 217 T CB 1.517 70.389 68.868 0.007 0.000 1.137 217 T HN 0.718 nan 8.240 nan 0.000 0.511 218 c N 2.998 121.445 118.600 -0.255 0.000 2.781 218 c HA 0.457 5.029 4.570 0.002 0.000 0.348 218 c C -0.379 173.513 174.090 -0.330 0.000 1.051 218 c CA -0.447 55.542 56.329 -0.566 0.000 1.347 218 c CB -0.439 41.436 42.510 -1.057 0.000 1.846 218 c HN 0.910 nan 8.230 nan 0.000 0.473 219 Q N 3.768 123.424 119.800 -0.239 0.000 2.249 219 Q HA 0.713 5.055 4.340 0.002 0.000 0.226 219 Q C -0.579 175.303 176.000 -0.196 0.000 0.983 219 Q CA -0.163 55.539 55.803 -0.167 0.000 0.930 219 Q CB 1.627 30.301 28.738 -0.106 0.000 1.193 219 Q HN 0.761 nan 8.270 nan 0.000 0.508 220 M N 0.465 119.946 119.600 -0.199 0.000 2.471 220 M HA 0.429 4.911 4.480 0.002 0.000 0.284 220 M C -1.203 174.963 176.300 -0.223 0.000 1.203 220 M CA -0.571 54.553 55.300 -0.293 0.000 0.915 220 M CB 2.696 35.074 32.600 -0.370 0.000 1.734 220 M HN 0.293 nan 8.290 nan 0.000 0.485 221 K N 0.811 121.065 120.400 -0.242 0.000 2.533 221 K HA 0.533 4.854 4.320 0.002 0.000 0.272 221 K C -1.226 175.270 176.600 -0.174 0.000 0.985 221 K CA -0.973 55.216 56.287 -0.163 0.000 0.876 221 K CB 2.806 35.238 32.500 -0.112 0.000 1.452 221 K HN 0.543 nan 8.250 nan 0.000 0.439 222 R N 2.424 122.851 120.500 -0.121 0.000 4.017 222 R HA 0.092 4.434 4.340 0.002 0.000 0.272 222 R C -0.711 175.547 176.300 -0.070 0.000 1.516 222 R CA 0.251 56.289 56.100 -0.102 0.000 1.519 222 R CB -0.499 29.753 30.300 -0.080 0.000 1.422 222 R HN 0.531 nan 8.270 nan 0.000 0.719 229 T N 1.025 115.533 114.554 -0.077 0.000 2.868 229 T HA 0.765 5.116 4.350 0.002 0.000 0.292 229 T C -0.080 174.565 174.700 -0.091 0.000 1.028 229 T CA -0.561 61.494 62.100 -0.075 0.000 1.059 229 T CB 1.381 70.205 68.868 -0.073 0.000 0.991 229 T HN 0.802 nan 8.240 nan 0.000 0.531 230 E N 0.257 120.407 120.200 -0.082 0.000 2.456 230 E HA 0.652 5.003 4.350 0.002 0.000 0.278 230 E C -1.209 175.339 176.600 -0.085 0.000 1.034 230 E CA -1.415 54.927 56.400 -0.096 0.000 0.846 230 E CB 1.435 31.084 29.700 -0.085 0.000 1.460 230 E HN 0.571 nan 8.360 nan 0.000 0.463 231 R N 0.397 120.839 120.500 -0.097 0.000 2.510 231 R HA 0.372 4.714 4.340 0.002 0.000 0.294 231 R C -1.840 174.424 176.300 -0.060 0.000 1.056 231 R CA -0.129 55.925 56.100 -0.078 0.000 0.918 231 R CB 1.952 32.198 30.300 -0.091 0.000 1.187 231 R HN 0.572 nan 8.270 nan 0.000 0.437 232 T N 4.597 119.130 114.554 -0.035 0.000 2.770 232 T HA 0.525 4.877 4.350 0.002 0.000 0.283 232 T C -0.525 174.172 174.700 -0.006 0.000 0.988 232 T CA -0.463 61.630 62.100 -0.013 0.000 0.957 232 T CB 1.079 69.941 68.868 -0.010 0.000 0.930 232 T HN 0.486 nan 8.240 nan 0.000 0.443 233 V N 1.699 121.620 119.914 0.012 0.000 2.864 233 V HA 0.638 4.759 4.120 0.002 0.000 0.314 233 V C -0.663 175.434 176.094 0.006 0.000 1.073 233 V CA -1.129 61.176 62.300 0.008 0.000 0.956 233 V CB 2.018 33.852 31.823 0.018 0.000 1.023 233 V HN 0.772 nan 8.190 nan 0.000 0.435 234 Q N 2.246 122.038 119.800 -0.013 0.000 2.278 234 Q HA 0.570 4.912 4.340 0.002 0.000 0.257 234 Q C -0.693 175.278 176.000 -0.048 0.000 0.928 234 Q CA -0.569 55.212 55.803 -0.037 0.000 0.932 234 Q CB 1.784 30.489 28.738 -0.054 0.000 1.221 234 Q HN 0.769 nan 8.270 nan 0.000 0.434 235 L N 2.423 123.608 121.223 -0.063 0.000 2.474 235 L HA 0.247 4.589 4.340 0.002 0.000 0.259 235 L C 0.512 177.308 176.870 -0.124 0.000 1.232 235 L CA -0.016 54.788 54.840 -0.059 0.000 0.821 235 L CB 0.166 42.203 42.059 -0.038 0.000 1.108 235 L HN 0.682 nan 8.230 nan 0.000 0.495 236 N N 0.059 118.745 118.700 -0.023 0.000 2.752 236 N HA 0.257 4.999 4.740 0.002 0.000 0.268 236 N C -1.947 173.679 175.510 0.194 0.000 1.190 236 N CA -0.293 52.800 53.050 0.071 0.000 0.897 236 N CB 1.559 40.075 38.487 0.048 0.000 1.515 236 N HN 0.274 nan 8.380 nan 0.000 0.567 237 V N 1.928 122.065 119.914 0.371 0.000 2.630 237 V HA 0.710 4.831 4.120 0.002 0.000 0.305 237 V C 0.430 176.547 176.094 0.038 0.000 1.046 237 V CA -0.405 61.983 62.300 0.147 0.000 0.934 237 V CB 1.444 33.331 31.823 0.108 0.000 1.003 237 V HN 0.824 nan 8.190 nan 0.000 0.451 238 S N 0.000 115.707 115.700 0.012 0.000 2.498 238 S HA 0.000 4.471 4.470 0.002 0.000 0.327 238 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 238 S CB 0.000 63.203 63.200 0.006 0.000 0.593 238 S HN 0.000 nan 8.310 nan 0.000 0.517