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 2x9u_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.281 176.300 -0.031 0.000 0.893 2 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 2 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 3 V N 2.947 122.849 119.914 -0.020 0.000 1.531 3 V HA -0.419 3.701 4.120 -0.000 0.000 0.035 3 V C 0.588 176.670 176.094 -0.019 0.000 1.135 3 V CA 2.691 64.982 62.300 -0.015 0.000 1.980 3 V CB -1.048 30.768 31.823 -0.012 0.000 1.692 3 V HN 0.749 nan 8.190 nan 0.000 0.821 4 K N -1.548 118.825 120.400 -0.045 0.000 3.165 4 K HA 0.633 4.953 4.320 -0.000 0.000 0.206 4 K C -0.497 175.981 176.600 -0.204 0.000 1.123 4 K CA -0.056 56.187 56.287 -0.074 0.000 0.978 4 K CB 0.521 32.979 32.500 -0.070 0.000 0.749 4 K HN 0.406 nan 8.250 nan 0.000 0.454 5 M N 1.676 121.191 119.600 -0.142 0.000 2.368 5 M HA 0.435 4.915 4.480 -0.000 0.000 0.311 5 M C -0.435 175.811 176.300 -0.089 0.000 1.168 5 M CA -0.510 54.674 55.300 -0.193 0.000 1.044 5 M CB 0.973 33.545 32.600 -0.047 0.000 1.506 5 M HN 0.559 nan 8.290 nan 0.000 0.475 6 H N -2.139 116.920 119.070 -0.020 0.000 2.932 6 H HA 0.289 4.845 4.556 -0.000 0.000 0.307 6 H C 0.372 175.668 175.328 -0.053 0.000 1.391 6 H CA -1.006 55.027 56.048 -0.026 0.000 1.130 6 H CB -0.662 28.958 29.762 -0.237 0.000 1.836 6 H HN 0.379 nan 8.280 nan 0.000 0.522 7 V N -1.113 118.846 119.914 0.075 0.000 2.257 7 V HA -0.296 3.824 4.120 -0.000 0.000 0.257 7 V C 0.423 176.476 176.094 -0.068 0.000 1.077 7 V CA 2.375 64.667 62.300 -0.013 0.000 1.063 7 V CB -1.306 30.503 31.823 -0.023 0.000 0.664 7 V HN 0.643 nan 8.190 nan 0.000 0.450 8 K N -0.171 120.118 120.400 -0.185 0.000 2.331 8 K HA 0.709 5.029 4.320 -0.000 0.000 0.238 8 K C -0.054 176.469 176.600 -0.127 0.000 1.058 8 K CA -0.762 55.441 56.287 -0.140 0.000 0.871 8 K CB 1.642 34.052 32.500 -0.150 0.000 1.292 8 K HN 0.539 nan 8.250 nan 0.000 0.470 9 K N -1.682 118.670 120.400 -0.080 0.000 1.730 9 K HA 0.441 4.761 4.320 -0.000 0.000 0.299 9 K C 0.144 176.715 176.600 -0.048 0.000 0.885 9 K CA -0.880 55.378 56.287 -0.049 0.000 0.489 9 K CB -0.234 32.256 32.500 -0.017 0.000 3.192 9 K HN 0.470 nan 8.250 nan 0.000 1.133 10 G N 2.055 110.837 108.800 -0.030 0.000 3.458 10 G HA2 0.306 4.266 3.960 -0.000 0.000 0.256 10 G HA3 0.306 4.266 3.960 -0.000 0.000 0.256 10 G C -1.060 173.825 174.900 -0.025 0.000 0.938 10 G CA 0.110 45.193 45.100 -0.027 0.000 1.890 10 G HN 0.563 nan 8.290 nan 0.000 0.639 11 D N -1.498 118.884 120.400 -0.031 0.000 2.867 11 D HA 0.432 5.072 4.640 -0.000 0.000 0.308 11 D C -0.301 175.983 176.300 -0.027 0.000 1.202 11 D CA -0.658 53.327 54.000 -0.025 0.000 1.035 11 D CB 0.252 41.039 40.800 -0.021 0.000 1.427 11 D HN -0.132 nan 8.370 nan 0.000 0.570 12 T N -0.092 114.450 114.554 -0.020 0.000 2.884 12 T HA 0.534 4.884 4.350 -0.000 0.000 0.298 12 T C -0.528 174.160 174.700 -0.021 0.000 0.998 12 T CA -0.247 61.842 62.100 -0.018 0.000 1.124 12 T CB 0.686 69.547 68.868 -0.011 0.000 0.931 12 T HN 0.314 nan 8.240 nan 0.000 0.531 13 V N 3.222 123.123 119.914 -0.021 0.000 3.159 13 V HA 0.685 4.805 4.120 -0.000 0.000 0.308 13 V C -1.175 174.913 176.094 -0.010 0.000 1.190 13 V CA -0.941 61.347 62.300 -0.021 0.000 1.037 13 V CB 2.537 34.338 31.823 -0.037 0.000 1.060 13 V HN 0.735 nan 8.190 nan 0.000 0.437 14 L N 3.413 124.633 121.223 -0.004 0.000 2.332 14 L HA 0.830 5.170 4.340 -0.000 0.000 0.269 14 L C -0.955 175.922 176.870 0.011 0.000 1.016 14 L CA -0.116 54.727 54.840 0.007 0.000 0.809 14 L CB 2.139 44.204 42.059 0.010 0.000 1.280 14 L HN 0.376 nan 8.230 nan 0.000 0.447 15 V N 3.991 123.920 119.914 0.025 0.000 2.357 15 V HA 0.511 4.631 4.120 -0.000 0.000 0.281 15 V C 0.656 176.778 176.094 0.046 0.000 1.015 15 V CA 0.108 62.431 62.300 0.037 0.000 0.827 15 V CB 0.824 32.678 31.823 0.051 0.000 1.018 15 V HN 0.957 nan 8.190 nan 0.000 0.432 16 A N 3.241 126.085 122.820 0.041 0.000 2.307 16 A HA 0.212 4.532 4.320 -0.000 0.000 0.218 16 A C 1.873 179.484 177.584 0.045 0.000 1.228 16 A CA 0.657 52.717 52.037 0.038 0.000 0.857 16 A CB -0.125 18.894 19.000 0.032 0.000 0.897 16 A HN 0.924 nan 8.150 nan 0.000 0.495 17 S N -0.015 115.720 115.700 0.059 0.000 2.792 17 S HA 0.164 4.634 4.470 -0.000 0.000 0.372 17 S C 1.408 176.044 174.600 0.060 0.000 1.449 17 S CA 1.201 59.442 58.200 0.067 0.000 2.377 17 S CB -0.860 62.394 63.200 0.090 0.000 0.838 17 S HN 0.808 nan 8.310 nan 0.000 0.331 18 G N -0.064 108.785 108.800 0.081 0.000 2.474 18 G HA2 0.269 4.229 3.960 -0.000 0.000 0.205 18 G HA3 0.269 4.229 3.960 -0.000 0.000 0.205 18 G C 1.074 176.008 174.900 0.057 0.000 1.934 18 G CA 0.304 45.440 45.100 0.059 0.000 0.713 18 G HN 0.607 nan 8.290 nan 0.000 0.773 19 K N -0.712 119.738 120.400 0.084 0.000 2.074 19 K HA -0.083 4.237 4.320 -0.000 0.000 0.209 19 K C 0.796 177.301 176.600 -0.159 0.000 1.048 19 K CA 1.362 57.631 56.287 -0.029 0.000 0.926 19 K CB -0.231 32.285 32.500 0.026 0.000 0.713 19 K HN 0.373 nan 8.250 nan 0.000 0.444 20 Y N 1.110 121.410 120.300 0.001 0.000 2.833 20 Y HA 0.237 4.787 4.550 -0.000 0.000 0.339 20 Y C 0.116 176.017 175.900 0.001 0.000 1.032 20 Y CA -0.581 57.519 58.100 -0.000 0.000 1.450 20 Y CB -0.084 38.376 38.460 0.000 0.000 1.296 20 Y HN -0.104 nan 8.280 nan 0.000 0.535 21 K N -0.011 120.443 120.400 0.090 0.000 2.286 21 K HA 0.217 4.537 4.320 -0.000 0.000 0.256 21 K C 1.431 178.059 176.600 0.048 0.000 0.999 21 K CA 1.163 57.487 56.287 0.061 0.000 0.908 21 K CB 0.228 32.746 32.500 0.030 0.000 0.981 21 K HN 0.629 nan 8.250 nan 0.000 0.500 22 G N 1.858 110.681 108.800 0.038 0.000 2.322 22 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.264 22 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.264 22 G C 0.128 175.050 174.900 0.036 0.000 0.992 22 G CA 0.403 45.520 45.100 0.029 0.000 0.624 22 G HN 0.592 nan 8.290 nan 0.000 0.543 23 R N 0.001 120.537 120.500 0.059 0.000 2.643 23 R HA 0.481 4.821 4.340 -0.000 0.000 0.270 23 R C -0.009 176.316 176.300 0.042 0.000 1.061 23 R CA -0.024 56.114 56.100 0.064 0.000 1.107 23 R CB 1.009 31.379 30.300 0.117 0.000 0.999 23 R HN 0.266 nan 8.270 nan 0.000 0.460 24 V N 0.927 120.860 119.914 0.031 0.000 2.531 24 V HA 0.701 4.821 4.120 -0.000 0.000 0.301 24 V C 0.441 176.541 176.094 0.010 0.000 1.034 24 V CA -0.698 61.612 62.300 0.017 0.000 0.865 24 V CB 2.022 33.852 31.823 0.012 0.000 0.995 24 V HN 0.956 nan 8.190 nan 0.000 0.424 25 G N 2.620 111.420 108.800 -0.000 0.000 2.690 25 G HA2 0.627 4.587 3.960 -0.000 0.000 0.291 25 G HA3 0.627 4.587 3.960 -0.000 0.000 0.291 25 G C -1.259 173.632 174.900 -0.016 0.000 1.403 25 G CA -0.743 44.352 45.100 -0.008 0.000 0.864 25 G HN 0.570 nan 8.290 nan 0.000 0.480 26 K N -0.629 119.762 120.400 -0.017 0.000 2.386 26 K HA 0.467 4.787 4.320 -0.000 0.000 0.249 26 K C 0.802 177.385 176.600 -0.029 0.000 1.055 26 K CA -0.416 55.860 56.287 -0.020 0.000 0.930 26 K CB 0.319 32.810 32.500 -0.015 0.000 1.230 26 K HN 0.378 nan 8.250 nan 0.000 0.507 27 V N 2.569 122.465 119.914 -0.029 0.000 2.971 27 V HA -0.208 3.912 4.120 -0.000 0.000 0.289 27 V C 0.374 176.441 176.094 -0.045 0.000 1.298 27 V CA 1.145 63.423 62.300 -0.036 0.000 1.374 27 V CB -0.601 31.205 31.823 -0.028 0.000 0.823 27 V HN 0.616 nan 8.190 nan 0.000 0.473 28 K N 3.105 123.469 120.400 -0.061 0.000 2.684 28 K HA 0.280 4.600 4.320 -0.000 0.000 0.215 28 K C 0.164 176.722 176.600 -0.071 0.000 1.073 28 K CA -0.417 55.827 56.287 -0.072 0.000 1.197 28 K CB 0.017 32.461 32.500 -0.094 0.000 0.955 28 K HN 0.720 nan 8.250 nan 0.000 0.473 29 E N 1.029 121.197 120.200 -0.053 0.000 1.173 29 E HA -0.202 4.148 4.350 -0.000 0.000 0.264 29 E C -0.333 176.238 176.600 -0.049 0.000 1.053 29 E CA 0.365 56.739 56.400 -0.042 0.000 0.899 29 E CB -1.099 28.583 29.700 -0.031 0.000 0.855 29 E HN 0.084 nan 8.360 nan 0.000 0.297 30 V N 4.024 123.906 119.914 -0.053 0.000 2.788 30 V HA -0.142 3.978 4.120 -0.000 0.000 0.307 30 V C 1.795 177.883 176.094 -0.010 0.000 1.069 30 V CA -0.121 62.151 62.300 -0.047 0.000 1.173 30 V CB 0.512 32.330 31.823 -0.008 0.000 0.925 30 V HN 0.534 nan 8.190 nan 0.000 0.492 31 L N 5.390 126.615 121.223 0.003 0.000 1.995 31 L HA 0.104 4.444 4.340 -0.000 0.000 0.206 31 L C 0.034 176.909 176.870 0.009 0.000 1.098 31 L CA 1.929 56.774 54.840 0.007 0.000 0.762 31 L CB -1.963 40.101 42.059 0.008 0.000 0.900 31 L HN 0.650 nan 8.230 nan 0.000 0.441 32 P HA 0.080 nan 4.420 nan 0.000 0.290 32 P C 0.747 178.052 177.300 0.008 0.000 1.447 32 P CA 0.074 63.183 63.100 0.015 0.000 1.127 32 P CB 0.267 31.883 31.700 -0.141 0.000 1.555 33 K N 1.471 121.876 120.400 0.008 0.000 2.687 33 K HA -0.040 4.280 4.320 -0.000 0.000 0.197 33 K C 0.791 177.416 176.600 0.042 0.000 1.018 33 K CA 0.719 57.017 56.287 0.019 0.000 1.035 33 K CB -0.061 32.446 32.500 0.011 0.000 0.834 33 K HN 0.092 nan 8.250 nan 0.000 0.496 34 K N -2.106 118.331 120.400 0.063 0.000 2.613 34 K HA -0.025 4.295 4.320 -0.000 0.000 0.209 34 K C -0.803 175.877 176.600 0.133 0.000 1.556 34 K CA -0.230 56.106 56.287 0.082 0.000 1.017 34 K CB 0.505 33.037 32.500 0.053 0.000 1.291 34 K HN 0.082 nan 8.250 nan 0.000 0.629 35 Y N 0.771 121.060 120.300 -0.018 0.000 3.477 35 Y HA -0.358 4.192 4.550 -0.000 0.000 0.216 35 Y C -0.554 175.234 175.900 -0.187 0.000 1.296 35 Y CA 0.469 58.543 58.100 -0.043 0.000 1.535 35 Y CB -1.192 37.184 38.460 -0.141 0.000 1.482 35 Y HN 0.262 nan 8.280 nan 0.000 0.597 36 A N -0.603 122.155 122.820 -0.104 0.000 2.387 36 A HA 0.941 5.261 4.320 -0.000 0.000 0.303 36 A C 0.083 177.584 177.584 -0.139 0.000 1.145 36 A CA -0.073 51.899 52.037 -0.108 0.000 0.801 36 A CB 1.534 20.518 19.000 -0.026 0.000 1.342 36 A HN 0.875 nan 8.150 nan 0.000 0.440 37 V N -2.660 117.184 119.914 -0.117 0.000 6.997 37 V HA 0.763 4.883 4.120 -0.000 0.000 0.248 37 V C 0.444 176.489 176.094 -0.083 0.000 1.621 37 V CA 0.449 62.676 62.300 -0.122 0.000 0.743 37 V CB 0.228 31.955 31.823 -0.160 0.000 1.826 37 V HN 1.075 nan 8.190 nan 0.000 0.339 38 I N -2.590 117.931 120.570 -0.082 0.000 3.931 38 I HA 0.370 4.540 4.170 -0.000 0.000 0.271 38 I C 0.556 176.624 176.117 -0.082 0.000 1.067 38 I CA 1.493 62.749 61.300 -0.075 0.000 1.376 38 I CB 0.761 38.726 38.000 -0.059 0.000 2.027 38 I HN 0.720 nan 8.210 nan 0.000 0.399 39 V N 1.265 121.138 119.914 -0.069 0.000 0.747 39 V HA -0.344 3.776 4.120 -0.000 0.000 0.099 39 V C 0.638 176.693 176.094 -0.065 0.000 0.790 39 V CA 1.643 63.906 62.300 -0.061 0.000 3.086 39 V CB -1.073 30.712 31.823 -0.063 0.000 0.264 39 V HN 0.534 nan 8.190 nan 0.000 0.072 40 E N 0.806 120.971 120.200 -0.058 0.000 2.538 40 E HA 0.390 4.740 4.350 -0.000 0.000 0.207 40 E C 0.549 177.099 176.600 -0.083 0.000 1.002 40 E CA 0.775 57.144 56.400 -0.052 0.000 0.952 40 E CB 0.691 30.381 29.700 -0.017 0.000 1.031 40 E HN 0.987 nan 8.360 nan 0.000 0.476 41 G N -0.036 108.669 108.800 -0.158 0.000 2.557 41 G HA2 0.395 4.355 3.960 -0.000 0.000 0.292 41 G HA3 0.395 4.355 3.960 -0.000 0.000 0.292 41 G C -0.202 174.272 174.900 -0.710 0.000 1.237 41 G CA -0.366 44.505 45.100 -0.381 0.000 0.978 41 G HN 0.032 nan 8.290 nan 0.000 0.498 42 V N -0.134 118.712 119.914 -1.779 0.000 3.910 42 V HA -0.222 3.898 4.120 -0.000 0.000 0.510 42 V C -0.494 175.377 176.094 -0.371 0.000 0.682 42 V CA 0.801 62.414 62.300 -1.144 0.000 2.016 42 V CB -1.678 29.794 31.823 -0.585 0.000 2.410 42 V HN 0.972 nan 8.190 nan 0.000 0.511 43 N N 4.183 122.817 118.700 -0.110 0.000 2.357 43 N HA 0.930 5.670 4.740 -0.000 0.000 0.284 43 N C -0.433 175.085 175.510 0.014 0.000 1.236 43 N CA -0.811 52.222 53.050 -0.028 0.000 0.774 43 N CB 2.198 40.691 38.487 0.010 0.000 1.534 43 N HN 0.643 nan 8.380 nan 0.000 0.478 44 I N -0.993 119.571 120.570 -0.011 0.000 3.524 44 I HA 0.506 4.676 4.170 -0.000 0.000 0.312 44 I C -1.073 175.012 176.117 -0.053 0.000 1.203 44 I CA -1.153 60.134 61.300 -0.021 0.000 0.974 44 I CB 1.727 39.720 38.000 -0.011 0.000 1.352 44 I HN 0.040 nan 8.210 nan 0.000 0.475 45 V N 1.879 121.745 119.914 -0.080 0.000 2.340 45 V HA 0.302 4.422 4.120 -0.000 0.000 0.277 45 V C -0.261 175.828 176.094 -0.008 0.000 1.017 45 V CA -0.695 61.528 62.300 -0.129 0.000 0.820 45 V CB 0.960 32.548 31.823 -0.392 0.000 1.028 45 V HN 0.503 nan 8.190 nan 0.000 0.436 46 K N 2.819 123.239 120.400 0.033 0.000 2.312 46 K HA 0.295 4.615 4.320 -0.000 0.000 0.287 46 K C 0.929 177.612 176.600 0.138 0.000 1.062 46 K CA -0.554 55.769 56.287 0.059 0.000 0.934 46 K CB 0.975 33.475 32.500 0.001 0.000 1.027 46 K HN 0.398 nan 8.250 nan 0.000 0.478 47 K N 3.023 123.523 120.400 0.167 0.000 2.052 47 K HA -0.167 4.153 4.320 -0.000 0.000 0.215 47 K C -0.060 176.471 176.600 -0.115 0.000 1.053 47 K CA 1.597 57.933 56.287 0.081 0.000 0.934 47 K CB -0.490 32.006 32.500 -0.007 0.000 0.717 47 K HN 0.884 nan 8.250 nan 0.000 0.450 48 A N -0.340 122.385 122.820 -0.158 0.000 1.726 48 A HA -0.127 4.193 4.320 -0.000 0.000 0.224 48 A C 0.094 177.563 177.584 -0.192 0.000 1.317 48 A CA 0.233 52.100 52.037 -0.283 0.000 0.685 48 A CB -1.777 16.835 19.000 -0.646 0.000 1.175 48 A HN 0.013 nan 8.150 nan 0.000 0.230 49 V N 3.519 123.370 119.914 -0.104 0.000 2.788 49 V HA 0.119 4.239 4.120 -0.000 0.000 0.307 49 V C 1.608 177.685 176.094 -0.029 0.000 1.069 49 V CA 1.016 63.273 62.300 -0.071 0.000 1.173 49 V CB 0.481 32.285 31.823 -0.031 0.000 0.925 49 V HN 1.229 nan 8.190 nan 0.000 0.492 50 R N 3.736 124.215 120.500 -0.034 0.000 4.874 50 R HA 0.187 4.527 4.340 -0.000 0.000 0.173 50 R C -0.361 175.961 176.300 0.036 0.000 2.034 50 R CA -0.103 56.001 56.100 0.007 0.000 1.630 50 R CB -1.615 28.675 30.300 -0.017 0.000 1.372 50 R HN 0.491 nan 8.270 nan 0.000 0.843 51 V N -2.404 117.550 119.914 0.068 0.000 2.743 51 V HA 0.361 4.481 4.120 -0.000 0.000 0.301 51 V C 1.062 177.196 176.094 0.066 0.000 1.057 51 V CA -0.687 61.648 62.300 0.059 0.000 1.006 51 V CB 1.827 33.686 31.823 0.059 0.000 1.024 51 V HN 0.350 nan 8.190 nan 0.000 0.473 52 S N 2.464 118.184 115.700 0.032 0.000 2.359 52 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 52 S C -0.346 174.247 174.600 -0.012 0.000 1.035 52 S CA 2.056 60.263 58.200 0.012 0.000 1.018 52 S CB -1.557 61.644 63.200 0.003 0.000 0.876 52 S HN 0.890 nan 8.310 nan 0.000 0.448 53 P HA -0.243 nan 4.420 nan 0.000 0.229 53 P C 1.125 178.354 177.300 -0.118 0.000 1.073 53 P CA 2.133 65.208 63.100 -0.042 0.000 1.022 53 P CB 0.068 31.764 31.700 -0.008 0.000 0.752 54 K N -5.952 114.319 120.400 -0.215 0.000 2.596 54 K HA 0.101 4.421 4.320 -0.000 0.000 0.202 54 K C -0.270 176.014 176.600 -0.526 0.000 1.638 54 K CA 0.025 56.073 56.287 -0.399 0.000 1.022 54 K CB 0.762 32.931 32.500 -0.551 0.000 1.382 54 K HN -0.013 nan 8.250 nan 0.000 0.622 55 Y N 2.097 122.399 120.300 0.003 0.000 2.685 55 Y HA 0.268 4.818 4.550 -0.000 0.000 0.339 55 Y C -2.415 173.484 175.900 -0.001 0.000 0.961 55 Y CA -2.640 55.463 58.100 0.004 0.000 1.330 55 Y CB 0.313 38.776 38.460 0.004 0.000 1.269 55 Y HN -0.057 nan 8.280 nan 0.000 0.566 56 P HA -0.152 nan 4.420 nan 0.000 0.242 56 P C -0.609 176.724 177.300 0.055 0.000 1.116 56 P CA 0.893 64.021 63.100 0.047 0.000 0.954 56 P CB 0.028 31.738 31.700 0.015 0.000 0.908 57 Q N 1.101 120.934 119.800 0.054 0.000 2.630 57 Q HA -0.138 4.202 4.340 -0.000 0.000 0.210 57 Q C 0.678 176.702 176.000 0.042 0.000 1.400 57 Q CA 1.048 56.872 55.803 0.034 0.000 0.668 57 Q CB -1.534 27.215 28.738 0.019 0.000 0.781 57 Q HN 0.871 nan 8.270 nan 0.000 0.311 58 G N 0.466 109.283 108.800 0.029 0.000 2.401 58 G HA2 0.530 4.490 3.960 -0.000 0.000 0.068 58 G HA3 0.530 4.490 3.960 -0.000 0.000 0.068 58 G C -0.054 174.829 174.900 -0.028 0.000 0.911 58 G CA 0.309 45.425 45.100 0.027 0.000 1.242 58 G HN 1.532 nan 8.290 nan 0.000 0.504 59 G N -0.798 107.989 108.800 -0.021 0.000 3.292 59 G HA2 0.317 4.277 3.960 -0.000 0.000 0.636 59 G HA3 0.317 4.277 3.960 -0.000 0.000 0.636 59 G C -0.186 174.673 174.900 -0.069 0.000 1.069 59 G CA 0.378 45.402 45.100 -0.127 0.000 0.890 59 G HN 1.728 nan 8.290 nan 0.000 0.427 60 F N 0.892 120.768 119.950 -0.123 0.000 2.942 60 F HA -0.009 4.518 4.527 0.000 0.000 0.281 60 F C 0.254 176.013 175.800 -0.068 0.000 1.039 60 F CA -0.817 57.133 58.000 -0.083 0.000 1.178 60 F CB -0.443 38.531 39.000 -0.045 0.000 2.182 60 F HN 0.617 nan 8.300 nan 0.000 0.420 61 I N 1.901 122.522 120.570 0.085 0.000 2.412 61 I HA 0.459 4.629 4.170 -0.000 0.000 0.296 61 I C -0.168 175.953 176.117 0.006 0.000 0.987 61 I CA 0.126 61.447 61.300 0.035 0.000 1.180 61 I CB 1.153 39.188 38.000 0.059 0.000 1.340 61 I HN 0.152 nan 8.210 nan 0.000 0.455 62 E N 7.143 127.344 120.200 0.002 0.000 2.355 62 E HA 0.403 4.753 4.350 -0.000 0.000 0.261 62 E C -1.280 175.324 176.600 0.007 0.000 0.943 62 E CA -0.587 55.813 56.400 -0.000 0.000 0.806 62 E CB 2.157 31.848 29.700 -0.014 0.000 1.286 62 E HN 0.715 nan 8.360 nan 0.000 0.424 63 K N 0.251 120.653 120.400 0.003 0.000 2.385 63 K HA 0.257 4.577 4.320 -0.000 0.000 0.274 63 K C -0.588 175.998 176.600 -0.024 0.000 0.981 63 K CA -0.366 55.921 56.287 -0.001 0.000 1.400 63 K CB 0.418 32.922 32.500 0.006 0.000 2.019 63 K HN 0.341 nan 8.250 nan 0.000 0.855 64 E N 0.296 120.475 120.200 -0.036 0.000 2.166 64 E HA 0.359 4.709 4.350 -0.000 0.000 0.275 64 E C -1.302 175.254 176.600 -0.072 0.000 0.941 64 E CA -0.547 55.811 56.400 -0.070 0.000 0.784 64 E CB 1.865 31.519 29.700 -0.077 0.000 1.115 64 E HN 0.564 nan 8.360 nan 0.000 0.399 65 A N 4.567 127.327 122.820 -0.101 0.000 2.462 65 A HA 0.191 4.511 4.320 -0.000 0.000 0.243 65 A C -1.512 176.028 177.584 -0.073 0.000 1.076 65 A CA -0.898 51.093 52.037 -0.077 0.000 0.773 65 A CB -0.025 18.923 19.000 -0.087 0.000 1.010 65 A HN 0.520 nan 8.150 nan 0.000 0.493 66 P HA -0.116 nan 4.420 nan 0.000 0.215 66 P C -0.019 177.261 177.300 -0.033 0.000 1.163 66 P CA 1.192 64.274 63.100 -0.030 0.000 0.894 66 P CB -0.133 31.565 31.700 -0.004 0.000 0.791 67 L N -2.209 119.007 121.223 -0.010 0.000 2.626 67 L HA -0.160 4.180 4.340 -0.000 0.000 0.571 67 L C -0.072 176.832 176.870 0.056 0.000 1.001 67 L CA 0.322 55.169 54.840 0.012 0.000 1.280 67 L CB -1.432 40.603 42.059 -0.039 0.000 1.779 67 L HN 0.356 nan 8.230 nan 0.000 0.887 68 H N 5.472 124.561 119.070 0.032 0.000 3.138 68 H HA 0.206 4.762 4.556 -0.000 0.000 0.275 68 H C 1.449 176.830 175.328 0.088 0.000 0.997 68 H CA 0.763 56.863 56.048 0.087 0.000 1.460 68 H CB 0.955 30.775 29.762 0.097 0.000 1.524 68 H HN 0.817 nan 8.280 nan 0.000 0.532 69 A N 3.981 126.708 122.820 -0.155 0.000 2.104 69 A HA -0.264 4.056 4.320 -0.000 0.000 0.223 69 A C 2.570 180.192 177.584 0.063 0.000 1.164 69 A CA 2.002 53.924 52.037 -0.191 0.000 0.659 69 A CB -0.585 18.019 19.000 -0.659 0.000 0.808 69 A HN 0.726 nan 8.150 nan 0.000 0.465 70 S N -0.719 115.211 115.700 0.384 0.000 2.447 70 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 70 S C 1.675 176.413 174.600 0.230 0.000 1.006 70 S CA 1.375 59.821 58.200 0.410 0.000 0.957 70 S CB -0.300 63.223 63.200 0.537 0.000 0.773 70 S HN 0.655 nan 8.310 nan 0.000 0.507 71 K N 1.044 121.568 120.400 0.206 0.000 2.444 71 K HA 0.126 4.446 4.320 -0.000 0.000 0.193 71 K C 0.472 177.110 176.600 0.063 0.000 1.024 71 K CA 0.221 56.576 56.287 0.113 0.000 1.077 71 K CB 0.432 32.996 32.500 0.107 0.000 0.833 71 K HN 0.464 nan 8.250 nan 0.000 0.517 72 V N -1.075 118.862 119.914 0.039 0.000 2.975 72 V HA 0.549 4.669 4.120 -0.000 0.000 0.318 72 V C -0.435 175.660 176.094 0.002 0.000 1.077 72 V CA -1.200 61.103 62.300 0.005 0.000 1.000 72 V CB 1.660 33.462 31.823 -0.035 0.000 1.066 72 V HN 0.044 nan 8.190 nan 0.000 0.452 73 R N 1.655 122.152 120.500 -0.004 0.000 2.566 73 R HA 0.522 4.862 4.340 -0.000 0.000 0.271 73 R C -3.042 173.253 176.300 -0.009 0.000 1.071 73 R CA -1.561 54.538 56.100 -0.002 0.000 0.915 73 R CB 2.807 33.114 30.300 0.011 0.000 1.228 73 R HN 0.595 nan 8.270 nan 0.000 0.449 74 P HA 0.303 nan 4.420 nan 0.000 0.274 74 P C -0.749 176.548 177.300 -0.004 0.000 1.256 74 P CA -0.294 62.799 63.100 -0.012 0.000 0.795 74 P CB 1.400 33.092 31.700 -0.013 0.000 1.038 75 I N -0.570 119.997 120.570 -0.004 0.000 2.692 75 I HA 0.489 4.659 4.170 -0.000 0.000 0.293 75 I C -1.906 174.210 176.117 -0.001 0.000 1.200 75 I CA -0.578 60.722 61.300 -0.001 0.000 1.036 75 I CB 1.680 39.681 38.000 0.000 0.000 1.258 75 I HN 0.431 nan 8.210 nan 0.000 0.421 76 C N 6.794 126.095 119.300 0.001 0.000 3.171 76 C HA 0.509 4.969 4.460 -0.000 0.000 0.336 76 C C -2.477 172.514 174.990 0.002 0.000 1.198 76 C CA -0.458 58.561 59.018 0.001 0.000 1.319 76 C CB 2.171 29.911 27.740 0.001 0.000 1.682 76 C HN 0.779 nan 8.230 nan 0.000 0.497 77 P HA -0.142 nan 4.420 nan 0.000 0.015 77 P C -0.036 177.266 177.300 0.002 0.000 0.566 77 P CA 2.174 65.274 63.100 0.001 0.000 1.034 77 P CB -0.587 31.114 31.700 0.001 0.000 1.905 78 A N -2.751 120.070 122.820 0.002 0.000 4.731 78 A HA 0.357 4.677 4.320 -0.000 0.000 0.142 78 A C 0.290 177.876 177.584 0.003 0.000 1.163 78 A CA -0.039 51.999 52.037 0.003 0.000 1.193 78 A CB -0.647 18.355 19.000 0.003 0.000 1.702 78 A HN 0.398 nan 8.150 nan 0.000 0.820 79 C N -1.182 118.120 119.300 0.004 0.000 2.942 79 C HA 0.896 5.356 4.460 -0.000 0.000 0.353 79 C C 2.085 177.078 174.990 0.005 0.000 2.933 79 C CA 0.438 59.459 59.018 0.005 0.000 1.840 79 C CB 0.072 27.815 27.740 0.006 0.000 2.833 79 C HN 2.307 nan 8.230 nan 0.000 0.440 80 G N 0.200 109.004 108.800 0.007 0.000 2.470 80 G HA2 0.221 4.181 3.960 -0.000 0.000 0.173 80 G HA3 0.221 4.181 3.960 -0.000 0.000 0.173 80 G C -0.253 174.652 174.900 0.008 0.000 1.515 80 G CA 0.985 46.090 45.100 0.008 0.000 0.889 80 G HN 1.167 nan 8.290 nan 0.000 0.467 81 K N -1.082 119.324 120.400 0.010 0.000 5.875 81 K HA -0.114 4.206 4.320 -0.000 0.000 0.758 81 K C -2.576 174.031 176.600 0.012 0.000 2.396 81 K CA -0.107 56.186 56.287 0.011 0.000 1.789 81 K CB -0.809 31.696 32.500 0.009 0.000 2.723 81 K HN 0.251 nan 8.250 nan 0.000 0.169 82 P HA 0.004 nan 4.420 nan 0.000 0.300 82 P C -0.283 177.027 177.300 0.016 0.000 1.294 82 P CA -0.148 62.963 63.100 0.019 0.000 0.757 82 P CB 0.398 32.111 31.700 0.022 0.000 1.377 83 T N -3.344 111.222 114.554 0.019 0.000 2.912 83 T HA 0.669 5.019 4.350 -0.000 0.000 0.299 83 T C -0.811 173.901 174.700 0.020 0.000 1.052 83 T CA -0.888 61.223 62.100 0.018 0.000 0.996 83 T CB 1.852 70.730 68.868 0.017 0.000 1.070 83 T HN 0.274 nan 8.240 nan 0.000 0.465 84 R N 1.187 121.697 120.500 0.018 0.000 2.923 84 R HA 0.859 5.199 4.340 -0.000 0.000 0.252 84 R C -1.452 174.859 176.300 0.018 0.000 1.130 84 R CA -0.890 55.221 56.100 0.018 0.000 1.043 84 R CB 2.009 32.319 30.300 0.016 0.000 1.205 84 R HN 0.617 nan 8.270 nan 0.000 0.495 85 V N 1.942 121.867 119.914 0.019 0.000 2.588 85 V HA 0.531 4.651 4.120 -0.000 0.000 0.304 85 V C -0.462 175.644 176.094 0.021 0.000 1.042 85 V CA -0.852 61.460 62.300 0.019 0.000 0.877 85 V CB 1.587 33.422 31.823 0.019 0.000 0.996 85 V HN 0.685 nan 8.190 nan 0.000 0.425 86 R N 2.960 123.473 120.500 0.023 0.000 2.778 86 R HA 0.453 4.793 4.340 -0.000 0.000 0.277 86 R C 1.131 177.450 176.300 0.032 0.000 0.977 86 R CA -0.618 55.499 56.100 0.028 0.000 0.950 86 R CB 2.019 32.337 30.300 0.029 0.000 1.165 86 R HN 0.864 nan 8.270 nan 0.000 0.474 87 K N 1.538 121.962 120.400 0.040 0.000 2.025 87 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 87 K C 0.151 176.784 176.600 0.055 0.000 1.049 87 K CA 1.260 57.572 56.287 0.042 0.000 0.933 87 K CB -0.008 32.520 32.500 0.048 0.000 0.714 87 K HN 0.589 nan 8.250 nan 0.000 0.438 88 K N -1.810 118.641 120.400 0.084 0.000 3.470 88 K HA -0.200 4.120 4.320 -0.000 0.000 0.305 88 K C -0.189 176.535 176.600 0.207 0.000 1.363 88 K CA 0.751 57.103 56.287 0.109 0.000 0.927 88 K CB -2.147 30.396 32.500 0.071 0.000 1.355 88 K HN 0.459 nan 8.250 nan 0.000 0.466 89 F N -1.603 118.348 119.950 0.002 0.000 2.935 89 F HA -0.377 4.150 4.527 -0.000 0.000 0.317 89 F C 0.388 176.189 175.800 0.002 0.000 0.699 89 F CA 2.218 60.219 58.000 0.002 0.000 1.127 89 F CB -1.046 37.955 39.000 0.002 0.000 1.491 89 F HN 0.274 nan 8.300 nan 0.000 0.337 90 L N -6.071 115.126 121.223 -0.043 0.000 1.998 90 L HA 0.254 4.594 4.340 -0.000 0.000 0.230 90 L C 0.976 177.825 176.870 -0.034 0.000 1.211 90 L CA -0.064 54.718 54.840 -0.098 0.000 1.390 90 L CB -0.693 41.321 42.059 -0.074 0.000 2.641 90 L HN -0.118 nan 8.230 nan 0.000 0.506 91 E N 1.539 121.743 120.200 0.007 0.000 3.491 91 E HA 0.506 4.856 4.350 -0.000 0.000 0.337 91 E C -0.723 175.884 176.600 0.012 0.000 0.545 91 E CA -0.314 56.091 56.400 0.009 0.000 2.130 91 E CB 0.097 29.808 29.700 0.020 0.000 2.087 91 E HN 0.265 nan 8.360 nan 0.000 0.434 92 N N -1.033 117.677 118.700 0.017 0.000 2.864 92 N HA 0.432 5.172 4.740 -0.000 0.000 0.247 92 N C -1.592 173.929 175.510 0.018 0.000 1.071 92 N CA 0.011 53.072 53.050 0.017 0.000 1.056 92 N CB 1.677 40.170 38.487 0.011 0.000 1.661 92 N HN 0.471 nan 8.380 nan 0.000 0.570 93 G N 1.291 110.103 108.800 0.021 0.000 2.704 93 G HA2 0.529 4.489 3.960 -0.000 0.000 0.293 93 G HA3 0.529 4.489 3.960 -0.000 0.000 0.293 93 G C -1.577 173.334 174.900 0.018 0.000 1.421 93 G CA -0.927 44.184 45.100 0.019 0.000 0.870 93 G HN 0.618 nan 8.290 nan 0.000 0.492 94 K N 0.499 120.908 120.400 0.015 0.000 2.211 94 K HA 0.660 4.980 4.320 -0.000 0.000 0.275 94 K C -0.415 176.192 176.600 0.013 0.000 1.024 94 K CA -0.851 55.444 56.287 0.015 0.000 0.887 94 K CB 2.504 35.013 32.500 0.014 0.000 1.084 94 K HN 0.461 nan 8.250 nan 0.000 0.463 95 K N 4.077 124.485 120.400 0.013 0.000 2.340 95 K HA 0.364 4.684 4.320 -0.000 0.000 0.244 95 K C -0.185 176.421 176.600 0.011 0.000 0.973 95 K CA -0.896 55.397 56.287 0.011 0.000 0.828 95 K CB 1.254 33.761 32.500 0.012 0.000 1.226 95 K HN 0.680 nan 8.250 nan 0.000 0.437 96 I N 0.996 121.572 120.570 0.009 0.000 2.590 96 I HA 0.037 4.207 4.170 -0.000 0.000 0.167 96 I C 0.365 176.487 176.117 0.010 0.000 1.434 96 I CA -0.304 61.001 61.300 0.009 0.000 0.559 96 I CB 0.001 38.005 38.000 0.007 0.000 1.902 96 I HN 0.608 nan 8.210 nan 0.000 1.069 97 R N -0.015 120.490 120.500 0.009 0.000 2.415 97 R HA 0.566 4.906 4.340 -0.000 0.000 0.292 97 R C -1.345 174.960 176.300 0.007 0.000 1.295 97 R CA -0.610 55.495 56.100 0.009 0.000 1.137 97 R CB 0.946 31.251 30.300 0.009 0.000 1.135 97 R HN 0.265 nan 8.270 nan 0.000 0.560 98 V N 2.328 122.246 119.914 0.006 0.000 6.341 98 V HA -0.293 3.827 4.120 -0.000 0.000 0.328 98 V C -0.150 175.946 176.094 0.004 0.000 0.496 98 V CA 0.788 63.091 62.300 0.005 0.000 0.895 98 V CB -2.420 29.405 31.823 0.004 0.000 0.869 98 V HN 1.070 nan 8.190 nan 0.000 0.630 99 C N -0.360 118.943 119.300 0.004 0.000 3.302 99 C HA 0.888 5.348 4.460 -0.000 0.000 0.318 99 C C 0.080 175.073 174.990 0.005 0.000 2.009 99 C CA 0.109 59.129 59.018 0.004 0.000 1.085 99 C CB 0.977 28.719 27.740 0.004 0.000 2.243 99 C HN 2.290 nan 8.230 nan 0.000 0.387 100 A N 0.310 123.133 122.820 0.005 0.000 2.583 100 A HA 0.720 5.040 4.320 -0.000 0.000 0.292 100 A C -0.699 176.888 177.584 0.005 0.000 1.045 100 A CA 0.598 52.638 52.037 0.006 0.000 0.672 100 A CB 0.774 19.777 19.000 0.005 0.000 1.283 100 A HN 1.441 nan 8.150 nan 0.000 0.419 101 K N -1.600 118.804 120.400 0.007 0.000 1.786 101 K HA 0.007 4.327 4.320 -0.000 0.000 0.615 101 K C -0.027 176.575 176.600 0.003 0.000 1.705 101 K CA 1.715 58.005 56.287 0.006 0.000 1.113 101 K CB -0.989 31.514 32.500 0.005 0.000 1.859 101 K HN 2.807 nan 8.250 nan 0.000 0.668 102 C N 0.000 119.301 119.300 0.001 0.000 2.653 102 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568