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 3fnn_1_A DATA FIRST_RESID 3 DATA SEQUENCE EQVKLSVELI ACSSFTPPAD VEWSTDVEGA EALVEFAGRA CYETFDKPNP DATA SEQUENCE RTASNAAYLR HIMEVGHTAL LEHANATMYI RGISRSATHE LVRHRHFSFS DATA SEQUENCE QLSQXXXXXX XSEVVVPTLI DEDPQLRELF MHAMDESRFA FNELLNALEE DATA SEQUENCE KXXXXXXXXX RKKQARQAAR AVLPNATESR IVVSGNFRTW RHFIGMRASE DATA SEQUENCE HADVEIREVA VECLRKLQVA APTVFGDFEI ETLADGSQMA TSP 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.614 176.600 0.023 0.000 1.382 3 E CA 0.000 56.413 56.400 0.021 0.000 0.976 3 E CB 0.000 29.710 29.700 0.017 0.000 0.812 4 Q N 3.647 123.463 119.800 0.027 0.000 2.288 4 Q HA 0.465 4.823 4.340 0.030 0.000 0.258 4 Q C -0.657 175.347 176.000 0.006 0.000 0.957 4 Q CA -0.507 55.311 55.803 0.025 0.000 0.919 4 Q CB 1.140 29.892 28.738 0.023 0.000 1.185 4 Q HN 0.390 nan 8.270 nan 0.000 0.408 5 V N 1.121 121.034 119.914 -0.001 0.000 2.864 5 V HA 0.687 4.825 4.120 0.030 0.000 0.314 5 V C -0.931 175.148 176.094 -0.026 0.000 1.073 5 V CA -1.139 61.152 62.300 -0.015 0.000 0.956 5 V CB 1.955 33.767 31.823 -0.020 0.000 1.023 5 V HN 0.607 nan 8.190 nan 0.000 0.435 6 K N 1.858 122.239 120.400 -0.032 0.000 2.166 6 K HA 0.616 4.954 4.320 0.030 0.000 0.245 6 K C -0.602 175.970 176.600 -0.046 0.000 0.967 6 K CA -1.157 55.106 56.287 -0.039 0.000 0.863 6 K CB 2.042 34.520 32.500 -0.037 0.000 1.107 6 K HN 0.828 nan 8.250 nan 0.000 0.436 7 L N 1.306 122.501 121.223 -0.046 0.000 2.578 7 L HA 0.009 4.367 4.340 0.030 0.000 0.279 7 L C -0.048 176.788 176.870 -0.058 0.000 1.227 7 L CA 1.019 55.829 54.840 -0.051 0.000 0.900 7 L CB 0.294 42.330 42.059 -0.039 0.000 1.144 7 L HN 0.600 nan 8.230 nan 0.000 0.496 8 S N 4.566 120.219 115.700 -0.078 0.000 2.672 8 S HA 0.698 5.186 4.470 0.030 0.000 0.291 8 S C -1.179 173.361 174.600 -0.099 0.000 1.145 8 S CA -0.716 57.434 58.200 -0.083 0.000 1.013 8 S CB 1.057 64.200 63.200 -0.096 0.000 1.017 8 S HN 0.456 nan 8.310 nan 0.000 0.487 9 V N 4.225 124.098 119.914 -0.069 0.000 2.448 9 V HA 0.658 4.796 4.120 0.030 0.000 0.295 9 V C -0.561 175.506 176.094 -0.045 0.000 1.025 9 V CA -0.590 61.674 62.300 -0.060 0.000 0.859 9 V CB 1.598 33.390 31.823 -0.052 0.000 0.988 9 V HN 0.830 nan 8.190 nan 0.000 0.431 10 E N 3.123 123.315 120.200 -0.014 0.000 2.224 10 E HA 0.468 4.836 4.350 0.030 0.000 0.265 10 E C -1.028 175.585 176.600 0.021 0.000 0.878 10 E CA -0.492 55.918 56.400 0.017 0.000 0.759 10 E CB 2.065 31.811 29.700 0.077 0.000 1.164 10 E HN 0.617 nan 8.360 nan 0.000 0.414 11 L N 6.266 127.477 121.223 -0.021 0.000 2.342 11 L HA 0.289 4.647 4.340 0.030 0.000 0.285 11 L C 0.840 177.716 176.870 0.010 0.000 1.095 11 L CA 0.097 54.916 54.840 -0.035 0.000 0.843 11 L CB 0.192 42.200 42.059 -0.085 0.000 1.201 11 L HN 0.722 nan 8.230 nan 0.000 0.445 12 I N 1.570 122.162 120.570 0.037 0.000 4.057 12 I HA 0.488 4.676 4.170 0.030 0.000 0.334 12 I C 0.396 176.535 176.117 0.036 0.000 1.308 12 I CA -0.113 61.210 61.300 0.038 0.000 1.125 12 I CB 0.510 38.535 38.000 0.041 0.000 1.034 12 I HN 0.479 nan 8.210 nan 0.000 0.401 13 A N -0.029 122.820 122.820 0.049 0.000 2.589 13 A HA 0.761 5.099 4.320 0.030 0.000 0.296 13 A C -1.316 176.318 177.584 0.084 0.000 1.062 13 A CA -0.505 51.568 52.037 0.061 0.000 0.686 13 A CB 1.589 20.628 19.000 0.066 0.000 1.282 13 A HN 0.294 nan 8.150 nan 0.000 0.404 14 C N -0.145 119.206 119.300 0.085 0.000 3.321 14 C HA 0.772 5.250 4.460 0.030 0.000 0.329 14 C C -0.047 174.993 174.990 0.084 0.000 1.394 14 C CA -0.169 58.914 59.018 0.107 0.000 1.291 14 C CB 1.694 29.500 27.740 0.110 0.000 1.606 14 C HN 1.018 nan 8.230 nan 0.000 0.463 15 S N 2.053 117.797 115.700 0.073 0.000 2.523 15 S HA 0.498 4.986 4.470 0.030 0.000 0.275 15 S C -0.183 174.471 174.600 0.089 0.000 1.281 15 S CA -0.180 58.053 58.200 0.055 0.000 1.050 15 S CB 0.862 64.061 63.200 -0.001 0.000 0.937 15 S HN 0.916 nan 8.310 nan 0.000 0.492 16 S N 3.102 118.855 115.700 0.089 0.000 2.437 16 S HA 0.654 5.142 4.470 0.030 0.000 0.305 16 S C -0.815 173.873 174.600 0.147 0.000 1.109 16 S CA -0.734 57.528 58.200 0.104 0.000 1.099 16 S CB 0.467 63.701 63.200 0.057 0.000 1.004 16 S HN 0.508 nan 8.310 nan 0.000 0.475 17 F N 3.106 123.056 119.950 -0.000 0.000 2.436 17 F HA 0.657 5.203 4.527 0.030 0.000 0.340 17 F C -0.080 175.703 175.800 -0.028 0.000 1.113 17 F CA -0.315 57.672 58.000 -0.022 0.000 1.022 17 F CB 1.972 40.979 39.000 0.013 0.000 1.128 17 F HN 0.731 nan 8.300 nan 0.000 0.466 18 T N 7.571 121.623 114.554 -0.836 0.000 2.881 18 T HA 0.579 4.947 4.350 0.030 0.000 0.291 18 T C -2.847 171.188 174.700 -1.108 0.000 0.990 18 T CA -1.820 59.763 62.100 -0.863 0.000 0.976 18 T CB 0.991 69.635 68.868 -0.373 0.000 0.970 18 T HN 0.413 nan 8.240 nan 0.000 0.438 19 P HA 0.367 nan 4.420 nan 0.000 0.272 19 P C -2.621 174.470 177.300 -0.349 0.000 1.223 19 P CA -1.196 61.532 63.100 -0.619 0.000 0.784 19 P CB -0.399 31.272 31.700 -0.047 0.000 0.923 20 P HA 0.099 nan 4.420 nan 0.000 0.271 20 P C 0.507 177.764 177.300 -0.073 0.000 1.216 20 P CA -0.054 62.965 63.100 -0.136 0.000 0.771 20 P CB 0.458 32.112 31.700 -0.078 0.000 0.864 21 A N 3.417 126.197 122.820 -0.066 0.000 1.978 21 A HA -0.194 4.144 4.320 0.030 0.000 0.220 21 A C 1.470 179.041 177.584 -0.021 0.000 1.170 21 A CA 1.907 53.920 52.037 -0.040 0.000 0.636 21 A CB -0.993 17.982 19.000 -0.042 0.000 0.810 21 A HN 0.659 nan 8.150 nan 0.000 0.448 22 D N -0.670 119.713 120.400 -0.027 0.000 2.325 22 D HA 0.124 4.782 4.640 0.030 0.000 0.234 22 D C -0.195 176.084 176.300 -0.035 0.000 1.122 22 D CA 0.001 53.987 54.000 -0.024 0.000 0.850 22 D CB -0.355 40.430 40.800 -0.025 0.000 0.921 22 D HN 0.105 nan 8.370 nan 0.000 0.513 23 V N 1.102 120.995 119.914 -0.034 0.000 2.357 23 V HA 0.132 4.271 4.120 0.030 0.000 0.284 23 V C 0.110 176.219 176.094 0.024 0.000 1.018 23 V CA -0.852 61.392 62.300 -0.093 0.000 0.841 23 V CB 1.388 33.090 31.823 -0.201 0.000 0.991 23 V HN -0.043 nan 8.190 nan 0.000 0.437 24 E N 4.693 124.915 120.200 0.036 0.000 1.842 24 E HA 0.199 4.567 4.350 0.030 0.000 0.278 24 E C -1.005 175.752 176.600 0.261 0.000 1.171 24 E CA 0.161 56.631 56.400 0.116 0.000 1.127 24 E CB 0.014 29.768 29.700 0.090 0.000 1.100 24 E HN 0.583 nan 8.360 nan 0.000 0.456 25 W N 2.406 123.737 121.300 0.052 0.000 3.573 25 W HA 0.495 5.173 4.660 0.030 0.000 0.306 25 W C -1.561 175.035 176.519 0.128 0.000 1.227 25 W CA -0.506 56.919 57.345 0.133 0.000 1.212 25 W CB 1.062 30.677 29.460 0.258 0.000 1.331 25 W HN 0.101 nan 8.180 nan 0.000 0.524 26 S N 3.423 118.681 115.700 -0.737 0.000 2.556 26 S HA 0.817 5.305 4.470 0.030 0.000 0.271 26 S C -1.445 172.510 174.600 -1.075 0.000 1.135 26 S CA -0.280 57.418 58.200 -0.836 0.000 0.858 26 S CB 2.079 65.075 63.200 -0.340 0.000 1.114 26 S HN 0.570 nan 8.310 nan 0.000 0.468 27 T N 0.526 114.590 114.554 -0.817 0.000 2.864 27 T HA 0.377 4.745 4.350 0.030 0.000 0.299 27 T C -0.543 174.043 174.700 -0.190 0.000 1.166 27 T CA -0.495 61.335 62.100 -0.449 0.000 1.007 27 T CB 1.219 69.896 68.868 -0.318 0.000 1.219 27 T HN 0.763 nan 8.240 nan 0.000 0.506 28 D N 1.313 121.661 120.400 -0.086 0.000 2.338 28 D HA 0.136 4.794 4.640 0.030 0.000 0.239 28 D C 0.470 176.774 176.300 0.007 0.000 1.095 28 D CA 0.128 54.109 54.000 -0.032 0.000 0.888 28 D CB 0.315 41.110 40.800 -0.008 0.000 0.899 28 D HN 0.132 nan 8.370 nan 0.000 0.525 29 V N -0.532 119.395 119.914 0.023 0.000 3.188 29 V HA 0.323 4.461 4.120 0.030 0.000 0.305 29 V C -1.439 174.714 176.094 0.099 0.000 1.232 29 V CA -0.862 61.478 62.300 0.066 0.000 1.043 29 V CB 3.045 34.922 31.823 0.090 0.000 1.068 29 V HN -0.053 nan 8.190 nan 0.000 0.439 30 E N 0.560 120.830 120.200 0.117 0.000 2.249 30 E HA 0.738 5.106 4.350 0.030 0.000 0.263 30 E C 0.324 177.034 176.600 0.183 0.000 0.950 30 E CA 0.798 57.293 56.400 0.158 0.000 0.827 30 E CB 1.798 31.566 29.700 0.113 0.000 1.220 30 E HN 1.334 nan 8.360 nan 0.000 0.411 31 G N 1.002 109.948 108.800 0.243 0.000 2.547 31 G HA2 -0.349 3.629 3.960 0.030 0.000 0.271 31 G HA3 -0.349 3.629 3.960 0.030 0.000 0.271 31 G C 1.042 176.029 174.900 0.145 0.000 1.209 31 G CA 0.708 45.937 45.100 0.215 0.000 0.959 31 G HN 0.963 nan 8.290 nan 0.000 0.563 32 A N -0.835 122.058 122.820 0.123 0.000 1.903 32 A HA -0.117 4.221 4.320 0.030 0.000 0.219 32 A C 2.195 179.811 177.584 0.054 0.000 1.191 32 A CA 2.724 54.790 52.037 0.048 0.000 0.638 32 A CB -0.702 18.366 19.000 0.113 0.000 0.823 32 A HN 0.854 nan 8.150 nan 0.000 0.451 33 E N -0.695 119.596 120.200 0.153 0.000 2.152 33 E HA -0.008 4.361 4.350 0.030 0.000 0.192 33 E C 2.276 178.929 176.600 0.089 0.000 0.983 33 E CA 0.691 57.184 56.400 0.155 0.000 0.818 33 E CB -0.244 29.570 29.700 0.190 0.000 0.758 33 E HN 0.651 nan 8.360 nan 0.000 0.467 34 A N 1.291 124.138 122.820 0.044 0.000 1.898 34 A HA -0.148 4.190 4.320 0.030 0.000 0.216 34 A C 2.146 179.454 177.584 -0.460 0.000 1.181 34 A CA 0.833 52.878 52.037 0.013 0.000 0.620 34 A CB -0.457 18.643 19.000 0.166 0.000 0.819 34 A HN 0.222 nan 8.150 nan 0.000 0.442 35 L N 0.146 120.918 121.223 -0.752 0.000 2.012 35 L HA -0.136 4.222 4.340 0.030 0.000 0.210 35 L C 2.381 179.074 176.870 -0.295 0.000 1.073 35 L CA 2.121 56.472 54.840 -0.815 0.000 0.748 35 L CB -0.703 41.132 42.059 -0.373 0.000 0.891 35 L HN 0.154 nan 8.230 nan 0.000 0.431 36 V N -0.008 119.836 119.914 -0.117 0.000 2.332 36 V HA -0.325 3.813 4.120 0.030 0.000 0.248 36 V C 2.625 178.745 176.094 0.044 0.000 1.055 36 V CA 2.095 64.399 62.300 0.006 0.000 1.038 36 V CB -0.754 31.112 31.823 0.072 0.000 0.651 36 V HN 0.651 nan 8.190 nan 0.000 0.450 37 E N -0.376 119.869 120.200 0.075 0.000 2.051 37 E HA -0.270 4.098 4.350 0.030 0.000 0.192 37 E C 2.143 178.630 176.600 -0.188 0.000 0.991 37 E CA 1.623 58.071 56.400 0.079 0.000 0.799 37 E CB -0.251 29.552 29.700 0.172 0.000 0.748 37 E HN 0.535 nan 8.360 nan 0.000 0.449 38 F N 1.338 121.016 119.950 -0.452 0.000 2.065 38 F HA -0.262 4.283 4.527 0.030 0.000 0.298 38 F C 2.211 177.801 175.800 -0.351 0.000 1.112 38 F CA 2.067 59.688 58.000 -0.632 0.000 1.212 38 F CB -0.596 38.020 39.000 -0.639 0.000 0.975 38 F HN 0.127 nan 8.300 nan 0.000 0.476 39 A N 0.214 122.973 122.820 -0.103 0.000 1.908 39 A HA -0.127 4.211 4.320 0.030 0.000 0.218 39 A C 2.486 179.963 177.584 -0.179 0.000 1.181 39 A CA 1.894 53.832 52.037 -0.165 0.000 0.627 39 A CB -1.862 17.030 19.000 -0.180 0.000 0.818 39 A HN 0.553 nan 8.150 nan 0.000 0.445 40 G N -0.523 108.221 108.800 -0.093 0.000 2.459 40 G HA2 -0.249 3.729 3.960 0.030 0.000 0.217 40 G HA3 -0.249 3.729 3.960 0.030 0.000 0.217 40 G C 1.742 176.599 174.900 -0.073 0.000 1.183 40 G CA 0.916 46.045 45.100 0.048 0.000 0.776 40 G HN 0.592 nan 8.290 nan 0.000 0.552 41 R N 0.571 120.818 120.500 -0.422 0.000 2.120 41 R HA 0.069 4.427 4.340 0.030 0.000 0.234 41 R C 2.929 178.574 176.300 -1.092 0.000 1.123 41 R CA 0.911 56.523 56.100 -0.813 0.000 0.975 41 R CB -0.333 29.224 30.300 -1.239 0.000 0.866 41 R HN 0.356 nan 8.270 nan 0.000 0.446 42 A N 0.628 122.909 122.820 -0.898 0.000 2.019 42 A HA -0.159 4.179 4.320 0.030 0.000 0.219 42 A C 2.285 179.664 177.584 -0.342 0.000 1.164 42 A CA 1.197 52.918 52.037 -0.528 0.000 0.644 42 A CB -0.622 18.176 19.000 -0.338 0.000 0.805 42 A HN 0.416 nan 8.150 nan 0.000 0.449 43 C N -2.734 116.368 119.300 -0.330 0.000 2.446 43 C HA -0.031 4.447 4.460 0.030 0.000 0.277 43 C C 1.979 176.585 174.990 -0.639 0.000 1.275 43 C CA 0.846 59.603 59.018 -0.435 0.000 1.727 43 C CB -1.261 26.220 27.740 -0.432 0.000 2.010 43 C HN 0.722 nan 8.230 nan 0.000 0.486 44 Y N -0.536 119.675 120.300 -0.149 0.000 2.481 44 Y HA 0.209 4.777 4.550 0.030 0.000 0.247 44 Y C 0.712 176.516 175.900 -0.159 0.000 1.151 44 Y CA -0.140 57.892 58.100 -0.113 0.000 1.238 44 Y CB -0.166 38.258 38.460 -0.059 0.000 1.179 44 Y HN 0.146 nan 8.280 nan 0.000 0.524 45 E N 0.777 120.861 120.200 -0.195 0.000 2.271 45 E HA -0.181 4.187 4.350 0.030 0.000 0.223 45 E C 0.135 176.626 176.600 -0.183 0.000 1.223 45 E CA 1.187 57.467 56.400 -0.199 0.000 0.704 45 E CB -1.686 28.005 29.700 -0.014 0.000 1.194 45 E HN 0.551 nan 8.360 nan 0.000 0.375 46 T N -3.076 111.253 114.554 -0.374 0.000 3.275 46 T HA 0.353 4.721 4.350 0.030 0.000 0.265 46 T C 1.142 175.707 174.700 -0.225 0.000 0.978 46 T CA -0.513 61.467 62.100 -0.200 0.000 0.923 46 T CB -0.415 68.391 68.868 -0.103 0.000 1.126 46 T HN 0.023 nan 8.240 nan 0.000 0.538 47 F N 2.884 122.806 119.950 -0.047 0.000 2.171 47 F HA 0.022 4.567 4.527 0.030 0.000 0.300 47 F C 1.606 177.514 175.800 0.181 0.000 1.090 47 F CA 0.257 58.275 58.000 0.030 0.000 1.293 47 F CB -0.348 38.648 39.000 -0.008 0.000 1.013 47 F HN 0.429 nan 8.300 nan 0.000 0.486 48 D N 2.021 122.581 120.400 0.266 0.000 2.383 48 D HA -0.008 4.650 4.640 0.030 0.000 0.252 48 D C -0.558 175.811 176.300 0.115 0.000 1.166 48 D CA -0.134 53.967 54.000 0.169 0.000 0.879 48 D CB 0.697 41.569 40.800 0.119 0.000 1.164 48 D HN 0.263 nan 8.370 nan 0.000 0.462 49 K N 3.761 124.222 120.400 0.103 0.000 2.244 49 K HA 0.182 4.521 4.320 0.030 0.000 0.263 49 K C -1.530 175.099 176.600 0.048 0.000 1.103 49 K CA -1.452 54.880 56.287 0.074 0.000 0.966 49 K CB 1.140 33.688 32.500 0.080 0.000 1.429 49 K HN 0.384 nan 8.250 nan 0.000 0.434 50 P HA -0.102 nan 4.420 nan 0.000 0.227 50 P C -0.225 177.082 177.300 0.011 0.000 1.161 50 P CA 0.678 63.791 63.100 0.022 0.000 0.788 50 P CB 0.233 31.943 31.700 0.015 0.000 0.822 51 N N 1.078 119.784 118.700 0.010 0.000 2.426 51 N HA 0.132 4.890 4.740 0.030 0.000 0.257 51 N C -1.551 173.962 175.510 0.005 0.000 1.002 51 N CA -2.415 50.631 53.050 -0.007 0.000 0.942 51 N CB 1.255 39.720 38.487 -0.037 0.000 1.112 51 N HN -0.109 nan 8.380 nan 0.000 0.499 52 P HA -0.067 nan 4.420 nan 0.000 0.221 52 P C 0.849 178.152 177.300 0.006 0.000 1.150 52 P CA 0.748 63.852 63.100 0.007 0.000 0.800 52 P CB 0.601 32.302 31.700 0.002 0.000 0.787 53 R N 0.564 121.058 120.500 -0.011 0.000 2.073 53 R HA -0.030 4.328 4.340 0.030 0.000 0.234 53 R C 1.737 178.038 176.300 0.000 0.000 1.134 53 R CA 1.916 58.005 56.100 -0.018 0.000 0.952 53 R CB -2.211 28.058 30.300 -0.050 0.000 0.850 53 R HN 0.332 nan 8.270 nan 0.000 0.433 54 T N -2.110 112.446 114.554 0.004 0.000 3.258 54 T HA 0.557 4.925 4.350 0.030 0.000 0.259 54 T C 1.173 175.979 174.700 0.177 0.000 0.963 54 T CA 0.207 62.355 62.100 0.080 0.000 0.919 54 T CB 0.697 69.572 68.868 0.012 0.000 1.110 54 T HN 0.142 nan 8.240 nan 0.000 0.550 55 A N 2.005 124.888 122.820 0.105 0.000 1.898 55 A HA 0.278 4.616 4.320 0.030 0.000 0.214 55 A C 1.694 179.336 177.584 0.096 0.000 1.183 55 A CA 0.535 52.626 52.037 0.090 0.000 0.622 55 A CB -0.641 18.389 19.000 0.051 0.000 0.824 55 A HN 0.737 nan 8.150 nan 0.000 0.444 56 S N -0.378 115.378 115.700 0.093 0.000 2.585 56 S HA 0.133 4.621 4.470 0.030 0.000 0.273 56 S C 0.684 175.375 174.600 0.152 0.000 1.339 56 S CA 0.161 58.415 58.200 0.090 0.000 1.028 56 S CB 0.752 63.992 63.200 0.067 0.000 0.906 56 S HN 0.450 nan 8.310 nan 0.000 0.528 57 N N 2.230 121.013 118.700 0.138 0.000 2.036 57 N HA -0.184 4.574 4.740 0.030 0.000 0.195 57 N C 1.919 177.547 175.510 0.197 0.000 1.037 57 N CA 2.195 55.360 53.050 0.191 0.000 0.855 57 N CB -0.786 37.791 38.487 0.150 0.000 1.033 57 N HN 0.821 nan 8.380 nan 0.000 0.423 58 A N 0.084 122.985 122.820 0.135 0.000 1.883 58 A HA -0.018 4.320 4.320 0.030 0.000 0.217 58 A C 2.345 179.992 177.584 0.105 0.000 1.186 58 A CA 2.128 54.230 52.037 0.108 0.000 0.624 58 A CB -1.343 17.704 19.000 0.078 0.000 0.822 58 A HN 0.495 nan 8.150 nan 0.000 0.444 59 A N -1.835 121.052 122.820 0.112 0.000 1.898 59 A HA -0.056 4.282 4.320 0.030 0.000 0.216 59 A C 2.139 179.802 177.584 0.130 0.000 1.181 59 A CA 1.590 53.686 52.037 0.099 0.000 0.620 59 A CB -0.790 18.261 19.000 0.084 0.000 0.819 59 A HN 0.671 nan 8.150 nan 0.000 0.442 60 Y N 0.732 121.079 120.300 0.079 0.000 2.097 60 Y HA -0.195 4.373 4.550 0.030 0.000 0.282 60 Y C 2.051 178.019 175.900 0.114 0.000 1.152 60 Y CA 1.989 60.153 58.100 0.106 0.000 1.136 60 Y CB -0.294 38.235 38.460 0.114 0.000 0.975 60 Y HN 0.213 nan 8.280 nan 0.000 0.498 61 L N -0.334 120.973 121.223 0.140 0.000 2.131 61 L HA -0.240 4.118 4.340 0.030 0.000 0.210 61 L C 2.623 179.474 176.870 -0.032 0.000 1.092 61 L CA 1.646 56.512 54.840 0.043 0.000 0.759 61 L CB -0.592 41.528 42.059 0.103 0.000 0.903 61 L HN 0.174 nan 8.230 nan 0.000 0.435 62 R N -0.977 119.524 120.500 0.002 0.000 2.115 62 R HA -0.183 4.175 4.340 0.030 0.000 0.230 62 R C 2.485 178.771 176.300 -0.023 0.000 1.111 62 R CA 1.111 57.205 56.100 -0.011 0.000 0.976 62 R CB -0.210 30.100 30.300 0.016 0.000 0.870 62 R HN 0.459 nan 8.270 nan 0.000 0.445 63 H N 0.145 119.128 119.070 -0.145 0.000 2.333 63 H HA -0.062 4.512 4.556 0.030 0.000 0.302 63 H C 2.061 177.276 175.328 -0.188 0.000 1.075 63 H CA 1.693 57.637 56.048 -0.173 0.000 1.348 63 H CB 0.002 29.628 29.762 -0.226 0.000 1.393 63 H HN 0.154 nan 8.280 nan 0.000 0.509 64 I N 0.945 121.258 120.570 -0.428 0.000 2.143 64 I HA -0.394 3.794 4.170 0.030 0.000 0.245 64 I C 2.602 178.582 176.117 -0.229 0.000 1.068 64 I CA 1.402 62.490 61.300 -0.354 0.000 1.326 64 I CB -0.197 37.649 38.000 -0.256 0.000 1.028 64 I HN 0.353 nan 8.210 nan 0.000 0.412 65 M N 0.165 119.661 119.600 -0.173 0.000 2.067 65 M HA -0.222 4.277 4.480 0.030 0.000 0.260 65 M C 2.311 178.536 176.300 -0.126 0.000 1.069 65 M CA 2.060 57.284 55.300 -0.126 0.000 1.117 65 M CB -1.412 31.123 32.600 -0.107 0.000 1.334 65 M HN 0.407 nan 8.290 nan 0.000 0.407 66 E N -0.349 119.769 120.200 -0.138 0.000 2.072 66 E HA -0.118 4.250 4.350 0.030 0.000 0.191 66 E C 1.942 178.466 176.600 -0.127 0.000 0.985 66 E CA 1.300 57.636 56.400 -0.107 0.000 0.801 66 E CB -0.726 28.937 29.700 -0.063 0.000 0.750 66 E HN 0.262 nan 8.360 nan 0.000 0.452 67 V N 1.006 120.788 119.914 -0.221 0.000 3.305 67 V HA 0.061 4.199 4.120 0.030 0.000 0.269 67 V C 1.225 177.245 176.094 -0.123 0.000 1.157 67 V CA 1.314 63.492 62.300 -0.203 0.000 1.157 67 V CB -0.703 30.904 31.823 -0.359 0.000 0.772 67 V HN 0.639 nan 8.190 nan 0.000 0.498 68 G N 0.406 109.147 108.800 -0.098 0.000 2.198 68 G HA2 -0.289 3.689 3.960 0.030 0.000 0.257 68 G HA3 -0.289 3.689 3.960 0.030 0.000 0.257 68 G C 0.082 174.991 174.900 0.016 0.000 1.042 68 G CA 0.464 45.537 45.100 -0.045 0.000 0.791 68 G HN 0.712 nan 8.290 nan 0.000 0.502 69 H N 0.870 119.874 119.070 -0.110 0.000 2.746 69 H HA 0.546 5.120 4.556 0.030 0.000 0.269 69 H C 1.513 176.803 175.328 -0.063 0.000 1.248 69 H CA 0.208 56.213 56.048 -0.071 0.000 1.258 69 H CB 0.372 30.093 29.762 -0.068 0.000 1.441 69 H HN 0.276 nan 8.280 nan 0.000 0.508 70 T N -0.236 114.379 114.554 0.102 0.000 2.990 70 T HA 0.187 4.555 4.350 0.030 0.000 0.249 70 T C 2.154 176.856 174.700 0.005 0.000 1.039 70 T CA 0.344 62.452 62.100 0.015 0.000 1.036 70 T CB 0.067 68.940 68.868 0.009 0.000 0.994 70 T HN 0.336 nan 8.240 nan 0.000 0.489 71 A N 2.244 125.102 122.820 0.064 0.000 1.997 71 A HA 0.018 4.356 4.320 0.030 0.000 0.221 71 A C 2.265 179.798 177.584 -0.085 0.000 1.172 71 A CA 1.417 53.461 52.037 0.011 0.000 0.645 71 A CB -1.127 17.941 19.000 0.113 0.000 0.813 71 A HN 0.565 nan 8.150 nan 0.000 0.454 72 L N -0.740 120.378 121.223 -0.176 0.000 2.187 72 L HA -0.195 4.163 4.340 0.030 0.000 0.213 72 L C 2.272 179.132 176.870 -0.017 0.000 1.100 72 L CA 0.902 55.664 54.840 -0.130 0.000 0.765 72 L CB -0.551 41.337 42.059 -0.284 0.000 0.904 72 L HN 0.413 nan 8.230 nan 0.000 0.437 73 L N -0.649 120.556 121.223 -0.029 0.000 2.275 73 L HA -0.148 4.210 4.340 0.030 0.000 0.215 73 L C 2.221 179.090 176.870 -0.003 0.000 1.119 73 L CA 0.829 55.696 54.840 0.044 0.000 0.790 73 L CB -0.525 41.592 42.059 0.097 0.000 0.919 73 L HN 0.319 nan 8.230 nan 0.000 0.443 74 E N -0.622 119.505 120.200 -0.122 0.000 2.333 74 E HA -0.179 4.189 4.350 0.030 0.000 0.198 74 E C 1.784 178.224 176.600 -0.266 0.000 1.007 74 E CA 0.556 56.832 56.400 -0.206 0.000 0.845 74 E CB -0.012 29.513 29.700 -0.292 0.000 0.766 74 E HN 0.606 nan 8.360 nan 0.000 0.507 75 H N -0.088 118.939 119.070 -0.072 0.000 2.502 75 H HA 0.167 4.741 4.556 0.030 0.000 0.283 75 H C 0.724 175.965 175.328 -0.145 0.000 1.015 75 H CA 0.648 56.649 56.048 -0.079 0.000 1.298 75 H CB 0.137 29.866 29.762 -0.055 0.000 1.411 75 H HN 0.031 nan 8.280 nan 0.000 0.556 76 A N 1.558 124.260 122.820 -0.197 0.000 2.309 76 A HA 0.326 4.664 4.320 0.030 0.000 0.298 76 A C 0.237 177.521 177.584 -0.501 0.000 1.165 76 A CA -0.479 51.236 52.037 -0.535 0.000 0.821 76 A CB 0.705 19.002 19.000 -1.171 0.000 1.102 76 A HN 0.255 nan 8.150 nan 0.000 0.500 77 N N -0.057 118.481 118.700 -0.270 0.000 2.292 77 N HA 0.714 5.473 4.740 0.030 0.000 0.303 77 N C -1.020 174.634 175.510 0.241 0.000 1.140 77 N CA -0.182 52.908 53.050 0.067 0.000 0.788 77 N CB 2.363 40.901 38.487 0.086 0.000 1.361 77 N HN 0.843 nan 8.380 nan 0.000 0.489 78 A N 0.603 123.704 122.820 0.468 0.000 2.455 78 A HA 0.631 4.969 4.320 0.030 0.000 0.300 78 A C -0.937 176.913 177.584 0.443 0.000 1.040 78 A CA -0.523 51.733 52.037 0.364 0.000 0.697 78 A CB 1.274 20.361 19.000 0.146 0.000 1.265 78 A HN 0.427 nan 8.150 nan 0.000 0.407 79 T N 4.038 118.738 114.554 0.244 0.000 2.786 79 T HA 0.554 4.922 4.350 0.030 0.000 0.283 79 T C -0.228 174.562 174.700 0.150 0.000 0.992 79 T CA -0.398 61.843 62.100 0.235 0.000 0.954 79 T CB 0.727 69.684 68.868 0.148 0.000 0.934 79 T HN 0.573 nan 8.240 nan 0.000 0.440 80 M N 2.919 122.639 119.600 0.201 0.000 2.404 80 M HA 0.398 4.896 4.480 0.030 0.000 0.338 80 M C -0.942 175.479 176.300 0.202 0.000 1.150 80 M CA -1.050 54.327 55.300 0.128 0.000 1.016 80 M CB 1.370 34.024 32.600 0.091 0.000 1.672 80 M HN 0.620 nan 8.290 nan 0.000 0.448 81 Y N 3.660 123.972 120.300 0.021 0.000 2.342 81 Y HA 0.585 5.153 4.550 0.031 0.000 0.338 81 Y C -1.049 174.858 175.900 0.012 0.000 0.965 81 Y CA -1.340 56.772 58.100 0.020 0.000 1.159 81 Y CB 0.590 39.058 38.460 0.014 0.000 1.157 81 Y HN 0.573 nan 8.280 nan 0.000 0.486 82 I N 7.553 128.027 120.570 -0.160 0.000 2.378 82 I HA 0.546 4.734 4.170 0.030 0.000 0.291 82 I C -0.290 175.617 176.117 -0.351 0.000 0.992 82 I CA -0.755 60.419 61.300 -0.210 0.000 1.154 82 I CB 1.582 39.543 38.000 -0.065 0.000 1.315 82 I HN 0.503 nan 8.210 nan 0.000 0.448 83 R N 2.901 123.200 120.500 -0.335 0.000 2.888 83 R HA 0.636 4.994 4.340 0.030 0.000 0.266 83 R C 0.342 176.554 176.300 -0.148 0.000 1.020 83 R CA -0.675 55.261 56.100 -0.273 0.000 0.963 83 R CB 1.858 31.965 30.300 -0.322 0.000 1.197 83 R HN 0.872 nan 8.270 nan 0.000 0.481 84 G N 1.208 109.946 108.800 -0.103 0.000 2.198 84 G HA2 -0.257 3.721 3.960 0.030 0.000 0.257 84 G HA3 -0.257 3.721 3.960 0.030 0.000 0.257 84 G C -0.271 174.598 174.900 -0.051 0.000 1.042 84 G CA 0.264 45.325 45.100 -0.066 0.000 0.791 84 G HN 0.505 nan 8.290 nan 0.000 0.502 85 I N 1.256 121.796 120.570 -0.050 0.000 2.433 85 I HA 0.597 4.785 4.170 0.030 0.000 0.292 85 I C 0.858 176.963 176.117 -0.020 0.000 1.001 85 I CA -0.427 60.855 61.300 -0.030 0.000 1.119 85 I CB 1.531 39.513 38.000 -0.030 0.000 1.289 85 I HN 0.372 nan 8.210 nan 0.000 0.438 86 S N 7.053 122.750 115.700 -0.004 0.000 2.584 86 S HA 0.261 4.749 4.470 0.030 0.000 0.270 86 S C 1.253 175.855 174.600 0.004 0.000 1.346 86 S CA -0.514 57.690 58.200 0.007 0.000 1.018 86 S CB 1.249 64.464 63.200 0.025 0.000 0.899 86 S HN 0.719 nan 8.310 nan 0.000 0.542 87 R N 1.403 121.905 120.500 0.004 0.000 2.105 87 R HA -0.096 4.262 4.340 0.030 0.000 0.239 87 R C 2.683 179.009 176.300 0.043 0.000 1.135 87 R CA 1.745 57.849 56.100 0.007 0.000 0.967 87 R CB -1.588 28.714 30.300 0.004 0.000 0.861 87 R HN 0.947 nan 8.270 nan 0.000 0.442 88 S N 0.349 116.078 115.700 0.048 0.000 2.383 88 S HA -0.017 4.471 4.470 0.030 0.000 0.227 88 S C 2.178 176.816 174.600 0.063 0.000 1.026 88 S CA 0.912 59.148 58.200 0.059 0.000 0.981 88 S CB -0.118 63.101 63.200 0.033 0.000 0.818 88 S HN 0.333 nan 8.310 nan 0.000 0.472 89 A N 1.789 124.638 122.820 0.047 0.000 1.929 89 A HA 0.055 4.393 4.320 0.030 0.000 0.216 89 A C 2.379 179.995 177.584 0.052 0.000 1.176 89 A CA 1.711 53.781 52.037 0.056 0.000 0.628 89 A CB -1.510 17.518 19.000 0.046 0.000 0.816 89 A HN 0.519 nan 8.150 nan 0.000 0.444 90 T N -1.189 113.373 114.554 0.012 0.000 2.759 90 T HA -0.197 4.172 4.350 0.030 0.000 0.269 90 T C 1.759 176.426 174.700 -0.055 0.000 1.042 90 T CA 1.827 63.895 62.100 -0.054 0.000 1.140 90 T CB -0.478 68.338 68.868 -0.087 0.000 0.864 90 T HN 0.758 nan 8.240 nan 0.000 0.455 91 H N 0.500 119.520 119.070 -0.082 0.000 2.387 91 H HA -0.086 4.487 4.556 0.030 0.000 0.299 91 H C 2.332 177.625 175.328 -0.058 0.000 1.099 91 H CA 1.130 57.131 56.048 -0.078 0.000 1.315 91 H CB 0.272 30.006 29.762 -0.047 0.000 1.380 91 H HN 0.147 nan 8.280 nan 0.000 0.513 92 E N 0.275 120.563 120.200 0.148 0.000 2.107 92 E HA -0.118 4.250 4.350 0.030 0.000 0.191 92 E C 2.274 178.979 176.600 0.175 0.000 0.982 92 E CA 0.421 56.898 56.400 0.129 0.000 0.809 92 E CB -0.342 29.436 29.700 0.131 0.000 0.756 92 E HN 0.391 nan 8.360 nan 0.000 0.459 93 L N 1.114 122.418 121.223 0.136 0.000 2.017 93 L HA -0.121 4.237 4.340 0.030 0.000 0.208 93 L C 2.313 179.210 176.870 0.045 0.000 1.073 93 L CA 1.527 56.450 54.840 0.140 0.000 0.745 93 L CB -0.640 41.386 42.059 -0.056 0.000 0.894 93 L HN 0.074 nan 8.230 nan 0.000 0.432 94 V N -2.741 116.997 119.914 -0.292 0.000 3.241 94 V HA -0.048 4.090 4.120 0.030 0.000 0.269 94 V C 2.321 178.401 176.094 -0.024 0.000 1.151 94 V CA 0.841 62.846 62.300 -0.492 0.000 1.158 94 V CB -1.099 30.277 31.823 -0.745 0.000 0.764 94 V HN 0.388 nan 8.190 nan 0.000 0.508 95 R N 0.143 120.658 120.500 0.024 0.000 2.280 95 R HA 0.053 4.411 4.340 0.030 0.000 0.207 95 R C 0.019 176.292 176.300 -0.045 0.000 1.043 95 R CA 0.514 56.599 56.100 -0.026 0.000 1.006 95 R CB -0.726 29.519 30.300 -0.091 0.000 0.885 95 R HN 0.716 nan 8.270 nan 0.000 0.467 96 H N 0.013 119.245 119.070 0.270 0.000 2.761 96 H HA 0.246 4.820 4.556 0.030 0.000 0.284 96 H C 0.824 176.295 175.328 0.238 0.000 1.105 96 H CA -0.132 56.090 56.048 0.290 0.000 1.352 96 H CB 0.848 30.874 29.762 0.441 0.000 1.423 96 H HN -0.142 nan 8.280 nan 0.000 0.464 97 R N 1.415 121.976 120.500 0.102 0.000 2.297 97 R HA 0.007 4.365 4.340 0.030 0.000 0.197 97 R C 0.421 176.586 176.300 -0.224 0.000 0.943 97 R CA 0.457 56.529 56.100 -0.046 0.000 1.038 97 R CB 0.261 30.461 30.300 -0.167 0.000 0.957 97 R HN 0.707 nan 8.270 nan 0.000 0.484 98 H N -1.339 117.673 119.070 -0.097 0.000 2.539 98 H HA 0.125 4.699 4.556 0.030 0.000 0.269 98 H C -0.214 174.913 175.328 -0.334 0.000 0.980 98 H CA -0.197 55.723 56.048 -0.214 0.000 1.152 98 H CB 0.271 29.874 29.762 -0.264 0.000 1.407 98 H HN -0.021 nan 8.280 nan 0.000 0.564 99 F N 0.331 120.151 119.950 -0.216 0.000 2.380 99 F HA 0.226 4.771 4.527 0.031 0.000 0.325 99 F C 0.722 176.134 175.800 -0.646 0.000 1.136 99 F CA -0.590 57.064 58.000 -0.576 0.000 1.171 99 F CB 1.060 39.458 39.000 -1.004 0.000 1.230 99 F HN -0.122 nan 8.300 nan 0.000 0.554 100 S N 1.645 117.092 115.700 -0.421 0.000 2.475 100 S HA 0.632 5.120 4.470 0.030 0.000 0.298 100 S C -1.158 173.100 174.600 -0.569 0.000 1.119 100 S CA -0.530 57.444 58.200 -0.378 0.000 1.085 100 S CB 0.749 63.867 63.200 -0.137 0.000 1.028 100 S HN 0.299 nan 8.310 nan 0.000 0.489 101 F N 0.824 120.786 119.950 0.022 0.000 2.563 101 F HA 0.565 5.111 4.527 0.032 0.000 0.316 101 F C 0.405 176.208 175.800 0.004 0.000 1.076 101 F CA -0.762 57.234 58.000 -0.007 0.000 0.921 101 F CB 2.018 41.000 39.000 -0.030 0.000 1.209 101 F HN 0.337 nan 8.300 nan 0.000 0.462 102 S N 1.795 117.620 115.700 0.208 0.000 2.756 102 S HA 0.342 4.831 4.470 0.030 0.000 0.303 102 S C -0.931 173.746 174.600 0.129 0.000 1.135 102 S CA -0.722 57.557 58.200 0.132 0.000 1.066 102 S CB 1.383 64.632 63.200 0.081 0.000 1.008 102 S HN 0.636 nan 8.310 nan 0.000 0.482 103 Q N 2.351 122.205 119.800 0.089 0.000 2.245 103 Q HA 0.507 4.866 4.340 0.030 0.000 0.256 103 Q C -0.547 175.480 176.000 0.046 0.000 0.942 103 Q CA -1.008 54.827 55.803 0.053 0.000 0.896 103 Q CB 0.888 29.621 28.738 -0.009 0.000 1.272 103 Q HN 0.634 nan 8.270 nan 0.000 0.442 104 L N 3.291 124.545 121.223 0.052 0.000 2.700 104 L HA -0.037 4.321 4.340 0.030 0.000 0.276 104 L C -0.275 176.604 176.870 0.016 0.000 1.200 104 L CA 1.021 55.886 54.840 0.041 0.000 0.951 104 L CB 0.400 42.482 42.059 0.038 0.000 1.226 104 L HN 0.613 nan 8.230 nan 0.000 0.489 105 S N 5.141 120.852 115.700 0.018 0.000 2.506 105 S HA 0.054 4.542 4.470 0.030 0.000 0.291 105 S C 0.138 174.740 174.600 0.005 0.000 1.230 105 S CA -0.199 58.007 58.200 0.010 0.000 1.107 105 S CB -0.019 63.191 63.200 0.016 0.000 0.942 105 S HN 0.840 nan 8.310 nan 0.000 0.502 115 E N 1.538 121.721 120.200 -0.029 0.000 2.360 115 E HA 0.497 4.865 4.350 0.030 0.000 0.269 115 E C 0.200 176.793 176.600 -0.012 0.000 1.022 115 E CA -0.429 55.962 56.400 -0.015 0.000 0.887 115 E CB 1.164 30.856 29.700 -0.013 0.000 0.990 115 E HN 0.747 nan 8.360 nan 0.000 0.426 116 V N -0.118 119.804 119.914 0.014 0.000 3.040 116 V HA 0.633 4.771 4.120 0.030 0.000 0.312 116 V C -0.654 175.478 176.094 0.064 0.000 1.115 116 V CA -1.016 61.314 62.300 0.050 0.000 0.998 116 V CB 2.004 33.879 31.823 0.087 0.000 1.042 116 V HN 0.315 nan 8.190 nan 0.000 0.433 117 V N 3.043 123.004 119.914 0.079 0.000 2.384 117 V HA 0.489 4.627 4.120 0.030 0.000 0.287 117 V C 0.015 176.109 176.094 -0.000 0.000 1.020 117 V CA -0.525 61.791 62.300 0.026 0.000 0.850 117 V CB 1.440 33.265 31.823 0.002 0.000 0.987 117 V HN 0.781 nan 8.190 nan 0.000 0.436 118 V N 7.547 127.379 119.914 -0.136 0.000 2.432 118 V HA 0.319 4.457 4.120 0.030 0.000 0.275 118 V C -2.045 173.824 176.094 -0.375 0.000 1.043 118 V CA -1.756 60.258 62.300 -0.477 0.000 0.925 118 V CB 1.389 32.948 31.823 -0.439 0.000 0.985 118 V HN 0.757 nan 8.190 nan 0.000 0.466 119 P HA 0.106 nan 4.420 nan 0.000 0.268 119 P C 1.155 178.324 177.300 -0.217 0.000 1.205 119 P CA -0.033 62.920 63.100 -0.244 0.000 0.771 119 P CB 0.511 32.087 31.700 -0.207 0.000 0.858 120 T N 0.226 114.697 114.554 -0.138 0.000 2.833 120 T HA -0.186 4.183 4.350 0.030 0.000 0.269 120 T C 1.586 176.223 174.700 -0.104 0.000 1.054 120 T CA 0.835 62.868 62.100 -0.112 0.000 1.135 120 T CB -0.806 68.016 68.868 -0.076 0.000 0.869 120 T HN 0.171 nan 8.240 nan 0.000 0.466 121 L N 0.284 121.448 121.223 -0.097 0.000 2.191 121 L HA 0.235 4.593 4.340 0.030 0.000 0.212 121 L C 2.191 179.004 176.870 -0.094 0.000 1.103 121 L CA 1.333 56.126 54.840 -0.079 0.000 0.769 121 L CB -0.389 41.632 42.059 -0.063 0.000 0.908 121 L HN 0.358 nan 8.230 nan 0.000 0.438 122 I N -1.428 119.054 120.570 -0.147 0.000 2.494 122 I HA -0.142 4.046 4.170 0.030 0.000 0.250 122 I C 1.965 177.984 176.117 -0.163 0.000 1.112 122 I CA 0.917 62.117 61.300 -0.167 0.000 1.438 122 I CB -0.216 37.615 38.000 -0.281 0.000 1.111 122 I HN 0.181 nan 8.210 nan 0.000 0.431 123 D N 1.324 121.611 120.400 -0.189 0.000 2.182 123 D HA -0.237 4.422 4.640 0.030 0.000 0.201 123 D C 1.870 178.117 176.300 -0.089 0.000 0.986 123 D CA 1.382 55.297 54.000 -0.142 0.000 0.847 123 D CB 0.098 40.815 40.800 -0.138 0.000 0.942 123 D HN 0.294 nan 8.370 nan 0.000 0.467 124 E N -0.406 119.747 120.200 -0.079 0.000 2.482 124 E HA -0.036 4.332 4.350 0.030 0.000 0.196 124 E C -0.078 176.496 176.600 -0.045 0.000 1.047 124 E CA 0.254 56.621 56.400 -0.055 0.000 0.869 124 E CB 0.244 29.914 29.700 -0.050 0.000 0.836 124 E HN 0.241 nan 8.360 nan 0.000 0.520 125 D N -0.279 120.092 120.400 -0.049 0.000 2.462 125 D HA 0.106 4.764 4.640 0.030 0.000 0.245 125 D C -2.124 174.154 176.300 -0.036 0.000 1.122 125 D CA -2.342 51.636 54.000 -0.036 0.000 0.864 125 D CB 1.645 42.425 40.800 -0.033 0.000 1.098 125 D HN -0.225 nan 8.370 nan 0.000 0.541 126 P HA -0.146 nan 4.420 nan 0.000 0.216 126 P C 1.281 178.563 177.300 -0.029 0.000 1.150 126 P CA 1.189 64.272 63.100 -0.028 0.000 0.843 126 P CB 0.448 32.137 31.700 -0.019 0.000 0.787 127 Q N -1.093 118.694 119.800 -0.022 0.000 2.123 127 Q HA -0.033 4.325 4.340 0.030 0.000 0.199 127 Q C 2.199 178.186 176.000 -0.021 0.000 0.966 127 Q CA 1.008 56.800 55.803 -0.019 0.000 0.845 127 Q CB -0.504 28.230 28.738 -0.006 0.000 0.907 127 Q HN 0.330 nan 8.270 nan 0.000 0.439 128 L N 0.127 121.340 121.223 -0.017 0.000 2.056 128 L HA -0.153 4.205 4.340 0.030 0.000 0.207 128 L C 2.671 179.544 176.870 0.006 0.000 1.078 128 L CA 0.950 55.788 54.840 -0.003 0.000 0.749 128 L CB -0.475 41.577 42.059 -0.012 0.000 0.901 128 L HN 0.178 nan 8.230 nan 0.000 0.433 129 R N 0.529 121.014 120.500 -0.025 0.000 2.091 129 R HA -0.194 4.164 4.340 0.030 0.000 0.238 129 R C 2.130 178.419 176.300 -0.018 0.000 1.136 129 R CA 1.731 57.820 56.100 -0.018 0.000 0.959 129 R CB -0.072 30.201 30.300 -0.046 0.000 0.856 129 R HN 0.465 nan 8.270 nan 0.000 0.437 130 E N 0.441 120.578 120.200 -0.105 0.000 2.072 130 E HA -0.206 4.162 4.350 0.030 0.000 0.191 130 E C 2.135 178.453 176.600 -0.471 0.000 0.985 130 E CA 0.978 57.196 56.400 -0.302 0.000 0.801 130 E CB -0.153 29.392 29.700 -0.258 0.000 0.750 130 E HN 0.326 nan 8.360 nan 0.000 0.452 131 L N 0.425 121.530 121.223 -0.196 0.000 2.012 131 L HA -0.208 4.150 4.340 0.030 0.000 0.210 131 L C 2.414 179.274 176.870 -0.017 0.000 1.073 131 L CA 1.183 55.978 54.840 -0.074 0.000 0.748 131 L CB -0.204 41.862 42.059 0.011 0.000 0.891 131 L HN 0.116 nan 8.230 nan 0.000 0.431 132 F N -0.135 119.749 119.950 -0.110 0.000 2.102 132 F HA -0.309 4.243 4.527 0.041 0.000 0.298 132 F C 2.403 178.153 175.800 -0.083 0.000 1.105 132 F CA 1.717 59.670 58.000 -0.078 0.000 1.239 132 F CB -0.074 38.884 39.000 -0.070 0.000 0.991 132 F HN 0.032 nan 8.300 nan 0.000 0.474 133 M N -0.521 119.099 119.600 0.034 0.000 2.229 133 M HA -0.158 4.340 4.480 0.030 0.000 0.264 133 M C 2.119 178.386 176.300 -0.055 0.000 1.063 133 M CA 1.328 56.608 55.300 -0.033 0.000 1.114 133 M CB -1.625 30.986 32.600 0.018 0.000 1.387 133 M HN 0.223 nan 8.290 nan 0.000 0.420 134 H N 0.303 119.323 119.070 -0.083 0.000 2.389 134 H HA 0.092 4.673 4.556 0.042 0.000 0.299 134 H C 2.153 177.369 175.328 -0.186 0.000 1.081 134 H CA 1.620 57.603 56.048 -0.107 0.000 1.345 134 H CB -0.668 29.067 29.762 -0.044 0.000 1.393 134 H HN 0.371 nan 8.280 nan 0.000 0.520 135 A N 0.920 123.681 122.820 -0.099 0.000 1.972 135 A HA -0.132 4.207 4.320 0.030 0.000 0.219 135 A C 2.346 179.751 177.584 -0.299 0.000 1.169 135 A CA 1.364 53.280 52.037 -0.201 0.000 0.635 135 A CB -0.310 18.547 19.000 -0.238 0.000 0.810 135 A HN 0.162 nan 8.150 nan 0.000 0.446 136 M N -0.060 119.321 119.600 -0.366 0.000 2.123 136 M HA -0.082 4.416 4.480 0.030 0.000 0.263 136 M C 1.437 177.540 176.300 -0.328 0.000 1.069 136 M CA 1.282 56.375 55.300 -0.344 0.000 1.133 136 M CB -1.488 30.927 32.600 -0.309 0.000 1.356 136 M HN 0.332 nan 8.290 nan 0.000 0.415 137 D N 0.421 120.596 120.400 -0.375 0.000 2.123 137 D HA -0.194 4.464 4.640 0.030 0.000 0.196 137 D C 1.942 177.539 176.300 -1.172 0.000 0.992 137 D CA 1.340 54.898 54.000 -0.736 0.000 0.833 137 D CB -0.272 40.156 40.800 -0.619 0.000 0.954 137 D HN 0.302 nan 8.370 nan 0.000 0.455 138 E N 0.678 120.478 120.200 -0.667 0.000 2.058 138 E HA -0.113 4.255 4.350 0.030 0.000 0.194 138 E C 2.108 178.575 176.600 -0.221 0.000 0.997 138 E CA 1.099 57.268 56.400 -0.384 0.000 0.801 138 E CB -0.294 29.312 29.700 -0.158 0.000 0.746 138 E HN -0.013 nan 8.360 nan 0.000 0.450 139 S N -0.201 115.379 115.700 -0.200 0.000 2.374 139 S HA -0.233 4.255 4.470 0.030 0.000 0.227 139 S C 1.969 176.550 174.600 -0.031 0.000 1.037 139 S CA 1.605 59.745 58.200 -0.099 0.000 1.024 139 S CB -0.335 62.786 63.200 -0.132 0.000 0.861 139 S HN 0.247 nan 8.310 nan 0.000 0.456 140 R N 0.189 120.618 120.500 -0.118 0.000 2.090 140 R HA -0.014 4.344 4.340 0.030 0.000 0.228 140 R C 1.725 178.170 176.300 0.242 0.000 1.110 140 R CA 1.316 57.431 56.100 0.025 0.000 0.973 140 R CB -0.379 29.890 30.300 -0.052 0.000 0.869 140 R HN 0.285 nan 8.270 nan 0.000 0.440 141 F N 0.625 120.619 119.950 0.072 0.000 2.134 141 F HA 0.032 4.550 4.527 -0.016 0.000 0.299 141 F C 2.447 178.283 175.800 0.059 0.000 1.097 141 F CA 0.791 58.825 58.000 0.056 0.000 1.264 141 F CB -1.336 37.678 39.000 0.024 0.000 1.001 141 F HN 0.172 nan 8.300 nan 0.000 0.479 142 A N -0.323 122.643 122.820 0.243 0.000 1.933 142 A HA -0.202 4.136 4.320 0.030 0.000 0.218 142 A C 2.158 179.831 177.584 0.148 0.000 1.175 142 A CA 1.283 53.411 52.037 0.152 0.000 0.628 142 A CB -1.409 17.654 19.000 0.104 0.000 0.814 142 A HN 0.340 nan 8.150 nan 0.000 0.444 143 F N 1.609 121.587 119.950 0.048 0.000 2.075 143 F HA -0.202 4.339 4.527 0.024 0.000 0.297 143 F C 2.058 177.883 175.800 0.042 0.000 1.113 143 F CA 2.125 60.145 58.000 0.034 0.000 1.218 143 F CB -0.303 38.710 39.000 0.022 0.000 0.984 143 F HN 0.205 nan 8.300 nan 0.000 0.472 144 N N 0.679 119.402 118.700 0.038 0.000 2.084 144 N HA -0.223 4.535 4.740 0.030 0.000 0.190 144 N C 1.945 177.397 175.510 -0.096 0.000 1.030 144 N CA 1.601 54.607 53.050 -0.074 0.000 0.849 144 N CB -0.820 37.731 38.487 0.107 0.000 1.012 144 N HN 0.546 nan 8.380 nan 0.000 0.423 145 E N 0.665 120.855 120.200 -0.017 0.000 2.160 145 E HA -0.126 4.242 4.350 0.030 0.000 0.195 145 E C 1.917 178.480 176.600 -0.060 0.000 0.991 145 E CA 0.626 57.010 56.400 -0.027 0.000 0.810 145 E CB 0.020 29.728 29.700 0.013 0.000 0.742 145 E HN 0.294 nan 8.360 nan 0.000 0.466 146 L N 0.099 121.267 121.223 -0.092 0.000 2.127 146 L HA -0.099 4.259 4.340 0.030 0.000 0.203 146 L C 2.504 179.274 176.870 -0.166 0.000 1.080 146 L CA 0.278 55.053 54.840 -0.108 0.000 0.768 146 L CB -0.144 41.861 42.059 -0.090 0.000 0.924 146 L HN 0.253 nan 8.230 nan 0.000 0.444 147 L N -0.137 120.908 121.223 -0.297 0.000 2.093 147 L HA -0.153 4.205 4.340 0.030 0.000 0.208 147 L C 2.153 178.917 176.870 -0.176 0.000 1.085 147 L CA 1.683 56.335 54.840 -0.314 0.000 0.755 147 L CB -0.603 41.118 42.059 -0.563 0.000 0.904 147 L HN 0.230 nan 8.230 nan 0.000 0.435 148 N N 0.275 118.889 118.700 -0.144 0.000 2.216 148 N HA -0.085 4.673 4.740 0.030 0.000 0.183 148 N C 1.865 177.335 175.510 -0.066 0.000 1.017 148 N CA 1.417 54.415 53.050 -0.087 0.000 0.861 148 N CB -0.424 38.023 38.487 -0.068 0.000 0.986 148 N HN 0.525 nan 8.380 nan 0.000 0.428 149 A N 1.285 124.065 122.820 -0.067 0.000 1.902 149 A HA -0.065 4.273 4.320 0.030 0.000 0.217 149 A C 2.393 179.949 177.584 -0.047 0.000 1.181 149 A CA 0.960 52.967 52.037 -0.049 0.000 0.623 149 A CB -0.694 18.280 19.000 -0.043 0.000 0.818 149 A HN 0.182 nan 8.150 nan 0.000 0.443 150 L N -0.903 120.284 121.223 -0.060 0.000 1.988 150 L HA -0.168 4.190 4.340 0.030 0.000 0.207 150 L C 2.628 179.472 176.870 -0.043 0.000 1.071 150 L CA 1.636 56.446 54.840 -0.050 0.000 0.744 150 L CB -0.597 41.426 42.059 -0.060 0.000 0.893 150 L HN 0.430 nan 8.230 nan 0.000 0.433 151 E N -0.339 119.830 120.200 -0.051 0.000 2.160 151 E HA -0.275 4.093 4.350 0.030 0.000 0.195 151 E C 2.005 178.588 176.600 -0.029 0.000 0.991 151 E CA 0.938 57.315 56.400 -0.038 0.000 0.810 151 E CB -0.128 29.547 29.700 -0.042 0.000 0.742 151 E HN 0.393 nan 8.360 nan 0.000 0.466 152 E N 2.425 122.607 120.200 -0.031 0.000 2.086 152 E HA -0.232 4.136 4.350 0.030 0.000 0.205 152 E C 0.765 177.353 176.600 -0.019 0.000 1.027 152 E CA 1.527 57.912 56.400 -0.024 0.000 0.830 152 E CB -0.003 29.682 29.700 -0.026 0.000 0.751 152 E HN 0.270 nan 8.360 nan 0.000 0.456 164 K N 1.624 122.026 120.400 0.002 0.000 2.367 164 K HA 0.325 4.663 4.320 0.030 0.000 0.194 164 K C 0.855 177.460 176.600 0.008 0.000 1.027 164 K CA 0.116 56.403 56.287 0.001 0.000 1.075 164 K CB 0.394 32.893 32.500 -0.001 0.000 0.845 164 K HN 0.140 nan 8.250 nan 0.000 0.529 165 K N 1.113 121.521 120.400 0.013 0.000 2.217 165 K HA -0.033 4.305 4.320 0.030 0.000 0.202 165 K C 1.972 178.585 176.600 0.022 0.000 1.051 165 K CA 0.921 57.221 56.287 0.021 0.000 0.952 165 K CB 0.089 32.601 32.500 0.020 0.000 0.736 165 K HN 0.272 nan 8.250 nan 0.000 0.453 166 Q N 0.210 120.018 119.800 0.013 0.000 2.123 166 Q HA -0.042 4.316 4.340 0.030 0.000 0.199 166 Q C 2.153 178.159 176.000 0.009 0.000 0.966 166 Q CA 1.098 56.908 55.803 0.012 0.000 0.845 166 Q CB 0.007 28.749 28.738 0.007 0.000 0.907 166 Q HN 0.313 nan 8.270 nan 0.000 0.439 167 A N 1.167 123.986 122.820 -0.002 0.000 1.930 167 A HA -0.167 4.171 4.320 0.030 0.000 0.217 167 A C 2.031 179.602 177.584 -0.023 0.000 1.175 167 A CA 1.098 53.123 52.037 -0.020 0.000 0.627 167 A CB -0.381 18.598 19.000 -0.036 0.000 0.815 167 A HN 0.162 nan 8.150 nan 0.000 0.443 168 R N 0.113 120.618 120.500 0.008 0.000 2.075 168 R HA -0.179 4.180 4.340 0.030 0.000 0.232 168 R C 2.484 178.857 176.300 0.122 0.000 1.126 168 R CA 1.691 57.831 56.100 0.066 0.000 0.963 168 R CB -0.310 30.054 30.300 0.108 0.000 0.858 168 R HN 0.843 nan 8.270 nan 0.000 0.435 169 Q N -0.705 119.142 119.800 0.078 0.000 2.291 169 Q HA -0.043 4.315 4.340 0.030 0.000 0.205 169 Q C 1.628 177.671 176.000 0.072 0.000 0.970 169 Q CA 1.337 57.185 55.803 0.075 0.000 0.876 169 Q CB -0.039 28.727 28.738 0.047 0.000 0.935 169 Q HN 0.295 nan 8.270 nan 0.000 0.455 170 A N 1.669 124.521 122.820 0.053 0.000 1.855 170 A HA 0.159 4.497 4.320 0.030 0.000 0.213 170 A C 2.465 180.086 177.584 0.062 0.000 1.195 170 A CA 1.241 53.302 52.037 0.041 0.000 0.610 170 A CB -1.024 17.985 19.000 0.014 0.000 0.837 170 A HN 0.523 nan 8.150 nan 0.000 0.444 171 A N -0.114 122.734 122.820 0.047 0.000 1.948 171 A HA -0.217 4.121 4.320 0.030 0.000 0.220 171 A C 2.184 179.989 177.584 0.369 0.000 1.177 171 A CA 1.650 53.724 52.037 0.062 0.000 0.636 171 A CB -0.569 18.249 19.000 -0.304 0.000 0.815 171 A HN 0.530 nan 8.150 nan 0.000 0.449 172 R N -0.718 120.031 120.500 0.416 0.000 2.139 172 R HA -0.183 4.175 4.340 0.030 0.000 0.243 172 R C 2.340 178.722 176.300 0.136 0.000 1.145 172 R CA 1.089 57.350 56.100 0.269 0.000 0.976 172 R CB -0.555 29.832 30.300 0.145 0.000 0.866 172 R HN 0.553 nan 8.270 nan 0.000 0.449 173 A N 0.371 123.261 122.820 0.117 0.000 2.093 173 A HA -0.156 4.182 4.320 0.030 0.000 0.222 173 A C 2.129 179.751 177.584 0.064 0.000 1.162 173 A CA 1.494 53.574 52.037 0.071 0.000 0.655 173 A CB -0.297 18.737 19.000 0.058 0.000 0.805 173 A HN 0.185 nan 8.150 nan 0.000 0.461 174 V N -0.237 119.737 119.914 0.098 0.000 3.406 174 V HA 0.112 4.250 4.120 0.030 0.000 0.263 174 V C 0.858 176.975 176.094 0.037 0.000 1.172 174 V CA 0.153 62.501 62.300 0.080 0.000 1.140 174 V CB -0.414 31.487 31.823 0.130 0.000 0.784 174 V HN 0.461 nan 8.190 nan 0.000 0.467 175 L N 2.958 124.187 121.223 0.009 0.000 2.416 175 L HA 0.254 4.612 4.340 0.030 0.000 0.272 175 L C -1.688 175.150 176.870 -0.054 0.000 1.161 175 L CA -1.316 53.482 54.840 -0.069 0.000 0.845 175 L CB 0.173 42.140 42.059 -0.153 0.000 1.119 175 L HN 0.129 nan 8.230 nan 0.000 0.464 176 P HA 0.129 nan 4.420 nan 0.000 0.274 176 P C -0.116 177.169 177.300 -0.025 0.000 1.246 176 P CA -0.517 62.549 63.100 -0.057 0.000 0.795 176 P CB 0.698 32.335 31.700 -0.105 0.000 1.006 177 N N 0.869 119.570 118.700 0.002 0.000 2.184 177 N HA -0.184 4.574 4.740 0.030 0.000 0.190 177 N C 1.678 177.211 175.510 0.039 0.000 1.011 177 N CA 1.855 54.921 53.050 0.026 0.000 0.867 177 N CB -0.885 37.625 38.487 0.038 0.000 0.993 177 N HN 0.537 nan 8.380 nan 0.000 0.433 178 A N 0.047 122.906 122.820 0.065 0.000 2.119 178 A HA 0.003 4.342 4.320 0.030 0.000 0.217 178 A C 0.880 178.498 177.584 0.056 0.000 1.153 178 A CA 0.431 52.539 52.037 0.119 0.000 0.692 178 A CB -0.633 18.551 19.000 0.307 0.000 0.799 178 A HN 0.193 nan 8.150 nan 0.000 0.458 179 T N 1.867 116.422 114.554 0.002 0.000 2.891 179 T HA 0.032 4.400 4.350 0.030 0.000 0.296 179 T C 0.209 174.897 174.700 -0.020 0.000 1.025 179 T CA 0.169 62.250 62.100 -0.031 0.000 1.149 179 T CB 0.250 69.079 68.868 -0.066 0.000 1.007 179 T HN 0.535 nan 8.240 nan 0.000 0.528 180 E N 1.953 122.139 120.200 -0.024 0.000 2.392 180 E HA 0.213 4.581 4.350 0.030 0.000 0.264 180 E C -0.158 176.423 176.600 -0.032 0.000 1.024 180 E CA -0.118 56.267 56.400 -0.024 0.000 0.903 180 E CB 0.667 30.351 29.700 -0.026 0.000 0.963 180 E HN 0.552 nan 8.360 nan 0.000 0.432 181 S N 2.833 118.513 115.700 -0.034 0.000 2.689 181 S HA 0.655 5.143 4.470 0.030 0.000 0.306 181 S C -0.968 173.605 174.600 -0.045 0.000 1.104 181 S CA -0.726 57.453 58.200 -0.035 0.000 0.973 181 S CB 0.966 64.143 63.200 -0.038 0.000 1.121 181 S HN 0.505 nan 8.310 nan 0.000 0.523 182 R N 1.104 121.588 120.500 -0.027 0.000 2.621 182 R HA 0.664 5.022 4.340 0.030 0.000 0.284 182 R C -1.439 174.887 176.300 0.042 0.000 0.998 182 R CA -0.583 55.494 56.100 -0.039 0.000 0.895 182 R CB 1.921 32.226 30.300 0.008 0.000 1.195 182 R HN 0.625 nan 8.270 nan 0.000 0.450 183 I N 2.017 122.621 120.570 0.056 0.000 2.610 183 I HA 0.238 4.427 4.170 0.030 0.000 0.289 183 I C -1.153 175.110 176.117 0.243 0.000 1.163 183 I CA -0.976 60.405 61.300 0.135 0.000 1.044 183 I CB 2.202 40.234 38.000 0.054 0.000 1.251 183 I HN 0.319 nan 8.210 nan 0.000 0.424 184 V N 7.585 127.656 119.914 0.262 0.000 2.432 184 V HA 0.326 4.464 4.120 0.030 0.000 0.271 184 V C -0.184 176.004 176.094 0.157 0.000 1.046 184 V CA -0.371 62.061 62.300 0.221 0.000 0.945 184 V CB 1.268 33.165 31.823 0.123 0.000 0.992 184 V HN 0.461 nan 8.190 nan 0.000 0.471 185 V N 5.161 125.143 119.914 0.114 0.000 2.525 185 V HA 0.684 4.822 4.120 0.030 0.000 0.299 185 V C -0.230 175.880 176.094 0.027 0.000 1.034 185 V CA 0.178 62.443 62.300 -0.058 0.000 0.863 185 V CB 2.208 33.913 31.823 -0.196 0.000 0.999 185 V HN 0.873 nan 8.190 nan 0.000 0.423 186 S N 4.327 120.001 115.700 -0.042 0.000 2.503 186 S HA 0.996 5.484 4.470 0.030 0.000 0.301 186 S C 0.036 174.738 174.600 0.170 0.000 1.087 186 S CA -0.039 58.253 58.200 0.154 0.000 1.042 186 S CB 1.707 64.959 63.200 0.086 0.000 1.043 186 S HN 1.459 nan 8.310 nan 0.000 0.489 187 G N 1.836 110.815 108.800 0.299 0.000 2.601 187 G HA2 0.478 4.457 3.960 0.030 0.000 0.291 187 G HA3 0.478 4.457 3.960 0.030 0.000 0.291 187 G C -1.344 173.707 174.900 0.251 0.000 1.456 187 G CA -1.027 44.102 45.100 0.049 0.000 0.804 187 G HN 0.691 nan 8.290 nan 0.000 0.499 188 N N -1.022 117.747 118.700 0.116 0.000 2.408 188 N HA 0.368 5.126 4.740 0.030 0.000 0.260 188 N C 0.679 176.514 175.510 0.542 0.000 1.242 188 N CA -0.657 52.536 53.050 0.239 0.000 0.959 188 N CB 0.594 39.102 38.487 0.034 0.000 1.201 188 N HN 0.169 nan 8.380 nan 0.000 0.511 189 F N -0.800 119.356 119.950 0.342 0.000 2.269 189 F HA 0.043 4.588 4.527 0.030 0.000 0.301 189 F C 2.359 178.344 175.800 0.308 0.000 1.082 189 F CA 0.751 59.026 58.000 0.459 0.000 1.360 189 F CB -0.705 38.453 39.000 0.263 0.000 1.041 189 F HN 0.630 nan 8.300 nan 0.000 0.512 190 R N -0.254 120.435 120.500 0.316 0.000 2.075 190 R HA -0.123 4.235 4.340 0.030 0.000 0.232 190 R C 2.048 178.422 176.300 0.123 0.000 1.126 190 R CA 1.850 58.042 56.100 0.153 0.000 0.963 190 R CB -0.293 30.019 30.300 0.020 0.000 0.858 190 R HN 0.152 nan 8.270 nan 0.000 0.435 191 T N -0.434 114.122 114.554 0.003 0.000 2.777 191 T HA -0.149 4.219 4.350 0.030 0.000 0.266 191 T C 1.246 175.847 174.700 -0.165 0.000 1.040 191 T CA 1.475 63.425 62.100 -0.250 0.000 1.141 191 T CB -0.315 68.176 68.868 -0.628 0.000 0.868 191 T HN 0.432 nan 8.240 nan 0.000 0.444 192 W N 1.726 123.144 121.300 0.196 0.000 2.335 192 W HA -0.092 4.585 4.660 0.030 0.000 0.311 192 W C 2.762 179.516 176.519 0.393 0.000 1.213 192 W CA 0.731 58.317 57.345 0.400 0.000 1.274 192 W CB -0.218 29.502 29.460 0.433 0.000 1.148 192 W HN 0.112 nan 8.180 nan 0.000 0.498 193 R N -0.993 119.880 120.500 0.622 0.000 2.073 193 R HA -0.213 4.146 4.340 0.030 0.000 0.234 193 R C 1.928 178.459 176.300 0.384 0.000 1.134 193 R CA 1.948 58.355 56.100 0.512 0.000 0.952 193 R CB -0.980 29.544 30.300 0.374 0.000 0.850 193 R HN 0.323 nan 8.270 nan 0.000 0.433 194 H N 0.177 119.379 119.070 0.219 0.000 2.321 194 H HA -0.187 4.387 4.556 0.030 0.000 0.300 194 H C 1.830 177.240 175.328 0.136 0.000 1.087 194 H CA 2.026 58.164 56.048 0.150 0.000 1.319 194 H CB -0.308 29.506 29.762 0.087 0.000 1.379 194 H HN 0.164 nan 8.280 nan 0.000 0.501 195 F N 0.797 120.716 119.950 -0.052 0.000 2.065 195 F HA -0.226 4.319 4.527 0.030 0.000 0.298 195 F C 2.176 177.904 175.800 -0.120 0.000 1.112 195 F CA 1.998 59.871 58.000 -0.211 0.000 1.212 195 F CB -0.779 38.239 39.000 0.030 0.000 0.975 195 F HN 0.255 nan 8.300 nan 0.000 0.476 196 I N 0.218 120.667 120.570 -0.201 0.000 2.226 196 I HA -0.209 3.979 4.170 0.030 0.000 0.245 196 I C 2.801 178.715 176.117 -0.339 0.000 1.100 196 I CA 1.405 62.446 61.300 -0.432 0.000 1.374 196 I CB -1.334 36.397 38.000 -0.448 0.000 1.057 196 I HN 0.321 nan 8.210 nan 0.000 0.413 197 G N 0.475 109.221 108.800 -0.089 0.000 2.440 197 G HA2 -0.324 3.654 3.960 0.030 0.000 0.218 197 G HA3 -0.324 3.654 3.960 0.030 0.000 0.218 197 G C 1.741 176.583 174.900 -0.097 0.000 1.154 197 G CA 0.995 46.140 45.100 0.076 0.000 0.767 197 G HN 0.307 nan 8.290 nan 0.000 0.552 198 M N -0.534 118.930 119.600 -0.227 0.000 2.156 198 M HA 0.104 4.602 4.480 0.030 0.000 0.264 198 M C 2.495 178.683 176.300 -0.187 0.000 1.067 198 M CA 1.085 56.263 55.300 -0.204 0.000 1.131 198 M CB 0.171 32.672 32.600 -0.165 0.000 1.368 198 M HN 0.021 nan 8.290 nan 0.000 0.416 199 R N -0.243 120.082 120.500 -0.291 0.000 2.189 199 R HA 0.258 4.616 4.340 0.030 0.000 0.203 199 R C 1.885 178.049 176.300 -0.228 0.000 1.012 199 R CA 1.104 57.040 56.100 -0.275 0.000 1.015 199 R CB -0.867 29.145 30.300 -0.479 0.000 0.938 199 R HN 0.424 nan 8.270 nan 0.000 0.472 200 A N 1.548 124.215 122.820 -0.255 0.000 2.208 200 A HA 0.032 4.370 4.320 0.030 0.000 0.209 200 A C 0.967 178.522 177.584 -0.048 0.000 1.161 200 A CA 0.188 52.127 52.037 -0.165 0.000 0.782 200 A CB -0.201 18.668 19.000 -0.219 0.000 0.816 200 A HN 0.303 nan 8.150 nan 0.000 0.477 201 S N 0.293 115.982 115.700 -0.019 0.000 2.593 201 S HA 0.143 4.632 4.470 0.030 0.000 0.269 201 S C 0.872 175.591 174.600 0.199 0.000 1.334 201 S CA 0.187 58.449 58.200 0.104 0.000 1.015 201 S CB 0.744 63.962 63.200 0.031 0.000 0.912 201 S HN 0.583 nan 8.310 nan 0.000 0.541 202 E N 0.845 121.188 120.200 0.240 0.000 2.204 202 E HA -0.273 4.095 4.350 0.030 0.000 0.195 202 E C 1.180 177.831 176.600 0.084 0.000 0.990 202 E CA 1.589 58.045 56.400 0.093 0.000 0.821 202 E CB -0.782 28.914 29.700 -0.007 0.000 0.750 202 E HN 0.889 nan 8.360 nan 0.000 0.477 203 H N 2.419 121.485 119.070 -0.006 0.000 2.321 203 H HA -0.002 4.572 4.556 0.030 0.000 0.295 203 H C 1.141 176.466 175.328 -0.006 0.000 1.102 203 H CA 1.075 57.121 56.048 -0.004 0.000 1.266 203 H CB -0.903 28.860 29.762 0.001 0.000 1.363 203 H HN 0.367 nan 8.280 nan 0.000 0.492 204 A N 1.183 124.093 122.820 0.151 0.000 2.425 204 A HA 0.062 4.400 4.320 0.030 0.000 0.242 204 A C 0.044 177.652 177.584 0.041 0.000 1.077 204 A CA -0.202 51.876 52.037 0.067 0.000 0.781 204 A CB -0.180 18.831 19.000 0.017 0.000 1.020 204 A HN 0.493 nan 8.150 nan 0.000 0.494 205 D N 1.041 121.461 120.400 0.034 0.000 2.629 205 D HA 0.046 4.704 4.640 0.030 0.000 0.228 205 D C 1.176 177.485 176.300 0.014 0.000 1.127 205 D CA 0.601 54.615 54.000 0.023 0.000 0.855 205 D CB 0.559 41.375 40.800 0.028 0.000 1.180 205 D HN 0.166 nan 8.370 nan 0.000 0.484 206 V N 3.522 123.439 119.914 0.003 0.000 2.255 206 V HA -0.228 3.910 4.120 0.030 0.000 0.247 206 V C 2.239 178.329 176.094 -0.006 0.000 1.051 206 V CA 2.217 64.513 62.300 -0.007 0.000 1.018 206 V CB -0.806 31.007 31.823 -0.017 0.000 0.641 206 V HN 0.761 nan 8.190 nan 0.000 0.445 207 E N -0.350 119.849 120.200 -0.002 0.000 2.051 207 E HA -0.256 4.112 4.350 0.030 0.000 0.192 207 E C 2.157 178.773 176.600 0.027 0.000 0.991 207 E CA 1.652 58.055 56.400 0.004 0.000 0.799 207 E CB -0.139 29.563 29.700 0.003 0.000 0.748 207 E HN 0.489 nan 8.360 nan 0.000 0.449 208 I N 1.126 121.724 120.570 0.047 0.000 2.394 208 I HA -0.201 3.987 4.170 0.030 0.000 0.251 208 I C 2.434 178.568 176.117 0.028 0.000 1.136 208 I CA 1.091 62.444 61.300 0.088 0.000 1.425 208 I CB -0.214 37.870 38.000 0.141 0.000 1.079 208 I HN 0.010 nan 8.210 nan 0.000 0.425 209 R N 0.404 120.897 120.500 -0.011 0.000 2.073 209 R HA -0.238 4.121 4.340 0.030 0.000 0.234 209 R C 2.353 178.624 176.300 -0.049 0.000 1.134 209 R CA 1.993 58.060 56.100 -0.054 0.000 0.952 209 R CB -0.416 29.865 30.300 -0.032 0.000 0.850 209 R HN 0.504 nan 8.270 nan 0.000 0.433 210 E N -0.257 119.931 120.200 -0.022 0.000 2.077 210 E HA -0.168 4.200 4.350 0.030 0.000 0.193 210 E C 1.829 178.427 176.600 -0.003 0.000 0.989 210 E CA 1.576 57.965 56.400 -0.019 0.000 0.800 210 E CB 0.112 29.802 29.700 -0.017 0.000 0.746 210 E HN 0.252 nan 8.360 nan 0.000 0.452 211 V N 1.214 121.150 119.914 0.037 0.000 2.295 211 V HA -0.277 3.861 4.120 0.030 0.000 0.246 211 V C 2.469 178.646 176.094 0.138 0.000 1.049 211 V CA 1.857 64.216 62.300 0.099 0.000 1.024 211 V CB -0.826 31.099 31.823 0.171 0.000 0.648 211 V HN 0.448 nan 8.190 nan 0.000 0.447 212 A N -0.194 122.663 122.820 0.061 0.000 1.877 212 A HA -0.169 4.170 4.320 0.030 0.000 0.216 212 A C 2.404 179.927 177.584 -0.103 0.000 1.186 212 A CA 2.135 54.112 52.037 -0.099 0.000 0.620 212 A CB -0.782 17.889 19.000 -0.548 0.000 0.822 212 A HN 0.322 nan 8.150 nan 0.000 0.443 213 V N 0.055 119.904 119.914 -0.108 0.000 2.287 213 V HA -0.268 3.870 4.120 0.030 0.000 0.248 213 V C 2.645 178.684 176.094 -0.091 0.000 1.053 213 V CA 2.523 64.760 62.300 -0.105 0.000 1.027 213 V CB -0.762 31.018 31.823 -0.073 0.000 0.646 213 V HN 0.676 nan 8.190 nan 0.000 0.447 214 E N -0.318 119.847 120.200 -0.059 0.000 2.077 214 E HA -0.196 4.172 4.350 0.030 0.000 0.193 214 E C 2.151 178.693 176.600 -0.097 0.000 0.989 214 E CA 1.902 58.263 56.400 -0.064 0.000 0.800 214 E CB -0.643 29.034 29.700 -0.039 0.000 0.746 214 E HN 0.658 nan 8.360 nan 0.000 0.452 215 C N -0.014 119.247 119.300 -0.065 0.000 2.429 215 C HA -0.063 4.415 4.460 0.030 0.000 0.277 215 C C 2.570 177.375 174.990 -0.308 0.000 1.262 215 C CA 0.658 59.583 59.018 -0.156 0.000 1.733 215 C CB -1.136 26.640 27.740 0.060 0.000 2.010 215 C HN 0.502 nan 8.230 nan 0.000 0.483 216 L N 2.142 123.215 121.223 -0.250 0.000 1.989 216 L HA -0.153 4.205 4.340 0.030 0.000 0.211 216 L C 2.720 179.411 176.870 -0.298 0.000 1.071 216 L CA 2.253 56.890 54.840 -0.339 0.000 0.749 216 L CB -1.032 40.853 42.059 -0.290 0.000 0.890 216 L HN 0.340 nan 8.230 nan 0.000 0.431 217 R N -0.424 119.960 120.500 -0.193 0.000 2.113 217 R HA -0.220 4.138 4.340 0.030 0.000 0.244 217 R C 2.181 178.378 176.300 -0.172 0.000 1.142 217 R CA 1.943 57.958 56.100 -0.141 0.000 0.953 217 R CB -0.235 30.006 30.300 -0.099 0.000 0.860 217 R HN 0.336 nan 8.270 nan 0.000 0.438 218 K N 0.424 120.693 120.400 -0.218 0.000 2.097 218 K HA -0.118 4.220 4.320 0.030 0.000 0.206 218 K C 2.158 178.574 176.600 -0.308 0.000 1.049 218 K CA 1.245 57.395 56.287 -0.229 0.000 0.933 218 K CB -0.182 32.173 32.500 -0.243 0.000 0.717 218 K HN 0.348 nan 8.250 nan 0.000 0.442 219 L N 0.687 121.609 121.223 -0.500 0.000 2.209 219 L HA -0.087 4.271 4.340 0.030 0.000 0.207 219 L C 2.504 179.081 176.870 -0.488 0.000 1.094 219 L CA 0.678 55.068 54.840 -0.751 0.000 0.790 219 L CB -0.252 40.872 42.059 -1.559 0.000 0.932 219 L HN 0.179 nan 8.230 nan 0.000 0.447 220 Q N -0.550 119.070 119.800 -0.299 0.000 2.181 220 Q HA -0.192 4.166 4.340 0.030 0.000 0.205 220 Q C 2.298 178.282 176.000 -0.026 0.000 0.980 220 Q CA 1.397 57.170 55.803 -0.049 0.000 0.862 220 Q CB -0.042 28.691 28.738 -0.008 0.000 0.905 220 Q HN 0.342 nan 8.270 nan 0.000 0.429 221 V N 0.248 120.120 119.914 -0.070 0.000 2.379 221 V HA -0.228 3.910 4.120 0.030 0.000 0.245 221 V C 2.121 178.208 176.094 -0.013 0.000 1.044 221 V CA 1.768 64.047 62.300 -0.034 0.000 1.036 221 V CB -0.725 31.070 31.823 -0.047 0.000 0.664 221 V HN 0.397 nan 8.190 nan 0.000 0.453 222 A N -0.498 122.294 122.820 -0.046 0.000 1.930 222 A HA 0.338 4.676 4.320 0.030 0.000 0.217 222 A C 1.459 179.103 177.584 0.100 0.000 1.175 222 A CA 1.475 53.520 52.037 0.013 0.000 0.627 222 A CB -0.220 18.765 19.000 -0.024 0.000 0.815 222 A HN 0.782 nan 8.150 nan 0.000 0.443 223 A N -1.083 121.802 122.820 0.107 0.000 2.984 223 A HA 0.607 4.945 4.320 0.030 0.000 0.320 223 A C -2.053 175.654 177.584 0.206 0.000 1.142 223 A CA -0.895 51.268 52.037 0.210 0.000 0.772 223 A CB 0.532 19.720 19.000 0.314 0.000 1.195 223 A HN 0.078 nan 8.150 nan 0.000 0.459 224 P HA -0.111 nan 4.420 nan 0.000 0.218 224 P C 1.480 178.849 177.300 0.114 0.000 1.149 224 P CA 1.863 65.034 63.100 0.117 0.000 0.817 224 P CB 0.226 31.975 31.700 0.082 0.000 0.785 225 T N -1.348 113.267 114.554 0.101 0.000 2.894 225 T HA -0.033 4.335 4.350 0.030 0.000 0.258 225 T C 1.890 176.599 174.700 0.016 0.000 1.043 225 T CA 0.769 62.908 62.100 0.066 0.000 1.141 225 T CB -1.120 67.791 68.868 0.073 0.000 0.873 225 T HN -0.131 nan 8.240 nan 0.000 0.449 226 V N 0.944 120.851 119.914 -0.012 0.000 2.324 226 V HA -0.141 3.997 4.120 0.030 0.000 0.250 226 V C 1.772 177.608 176.094 -0.431 0.000 1.060 226 V CA 1.732 63.881 62.300 -0.251 0.000 1.042 226 V CB -0.729 30.887 31.823 -0.345 0.000 0.650 226 V HN 0.470 nan 8.190 nan 0.000 0.450 227 F N 0.185 120.145 119.950 0.017 0.000 2.653 227 F HA 0.378 4.923 4.527 0.031 0.000 0.304 227 F C 2.047 177.930 175.800 0.138 0.000 1.092 227 F CA 0.444 58.509 58.000 0.109 0.000 1.279 227 F CB -0.465 38.539 39.000 0.008 0.000 1.044 227 F HN 0.110 nan 8.300 nan 0.000 0.564 228 G N 0.552 109.452 108.800 0.167 0.000 2.448 228 G HA2 -0.252 3.726 3.960 0.030 0.000 0.219 228 G HA3 -0.252 3.726 3.960 0.030 0.000 0.219 228 G C 1.441 176.388 174.900 0.079 0.000 1.127 228 G CA 1.153 46.322 45.100 0.115 0.000 0.766 228 G HN 0.444 nan 8.290 nan 0.000 0.552 229 D N -0.257 120.151 120.400 0.013 0.000 2.371 229 D HA -0.038 4.620 4.640 0.030 0.000 0.221 229 D C 0.086 176.312 176.300 -0.123 0.000 0.986 229 D CA -0.179 53.767 54.000 -0.091 0.000 0.899 229 D CB -0.280 40.398 40.800 -0.203 0.000 0.902 229 D HN 0.204 nan 8.370 nan 0.000 0.530 230 F N 1.892 121.867 119.950 0.041 0.000 2.438 230 F HA 0.192 4.737 4.527 0.031 0.000 0.356 230 F C 0.884 176.701 175.800 0.028 0.000 1.099 230 F CA -0.382 57.643 58.000 0.042 0.000 1.185 230 F CB 0.895 39.938 39.000 0.072 0.000 1.115 230 F HN -0.274 nan 8.300 nan 0.000 0.526 231 E N 5.485 125.811 120.200 0.210 0.000 2.081 231 E HA 0.260 4.628 4.350 0.030 0.000 0.281 231 E C -0.177 176.489 176.600 0.110 0.000 0.986 231 E CA -0.250 56.222 56.400 0.121 0.000 0.796 231 E CB 1.261 31.002 29.700 0.069 0.000 1.085 231 E HN 0.496 nan 8.360 nan 0.000 0.398 232 I N 3.511 124.128 120.570 0.078 0.000 2.379 232 I HA 0.034 4.222 4.170 0.030 0.000 0.290 232 I C 0.769 176.903 176.117 0.029 0.000 1.063 232 I CA 0.099 61.424 61.300 0.041 0.000 1.351 232 I CB 0.312 38.322 38.000 0.018 0.000 1.410 232 I HN 0.168 nan 8.210 nan 0.000 0.505 233 E N 4.701 124.916 120.200 0.024 0.000 2.207 233 E HA 0.411 4.779 4.350 0.030 0.000 0.270 233 E C -0.805 175.799 176.600 0.006 0.000 0.927 233 E CA -0.876 55.533 56.400 0.015 0.000 0.799 233 E CB 1.739 31.450 29.700 0.018 0.000 1.172 233 E HN 0.386 nan 8.360 nan 0.000 0.404 234 T N 2.829 117.383 114.554 0.001 0.000 2.780 234 T HA 0.259 4.627 4.350 0.030 0.000 0.294 234 T C 0.596 175.293 174.700 -0.004 0.000 0.949 234 T CA -0.475 61.623 62.100 -0.004 0.000 1.074 234 T CB 0.229 69.093 68.868 -0.007 0.000 0.910 234 T HN 0.207 nan 8.240 nan 0.000 0.501 235 L N 1.912 123.132 121.223 -0.006 0.000 2.475 235 L HA 0.320 4.678 4.340 0.030 0.000 0.250 235 L C 2.076 178.940 176.870 -0.010 0.000 1.224 235 L CA -0.606 54.229 54.840 -0.008 0.000 0.821 235 L CB 0.076 42.129 42.059 -0.010 0.000 1.141 235 L HN 0.759 nan 8.230 nan 0.000 0.494 236 A N 0.663 123.477 122.820 -0.011 0.000 1.940 236 A HA -0.204 4.134 4.320 0.030 0.000 0.219 236 A C 1.587 179.163 177.584 -0.014 0.000 1.176 236 A CA 1.786 53.816 52.037 -0.012 0.000 0.631 236 A CB -0.692 18.301 19.000 -0.012 0.000 0.814 236 A HN 0.933 nan 8.150 nan 0.000 0.446 237 D N -1.869 118.522 120.400 -0.016 0.000 2.363 237 D HA 0.239 4.897 4.640 0.030 0.000 0.226 237 D C 1.182 177.470 176.300 -0.020 0.000 1.020 237 D CA 1.006 54.995 54.000 -0.018 0.000 0.892 237 D CB -0.728 40.060 40.800 -0.020 0.000 0.900 237 D HN 0.839 nan 8.370 nan 0.000 0.531 238 G N 0.055 108.845 108.800 -0.017 0.000 2.176 238 G HA2 -0.290 3.688 3.960 0.030 0.000 0.253 238 G HA3 -0.290 3.688 3.960 0.030 0.000 0.253 238 G C 0.365 175.253 174.900 -0.020 0.000 0.979 238 G CA 0.467 45.556 45.100 -0.018 0.000 0.641 238 G HN 0.891 nan 8.290 nan 0.000 0.530 239 S N -0.002 115.686 115.700 -0.020 0.000 2.584 239 S HA 0.684 5.172 4.470 0.030 0.000 0.273 239 S C 0.116 174.705 174.600 -0.017 0.000 1.311 239 S CA -0.142 58.045 58.200 -0.021 0.000 1.034 239 S CB 1.627 64.814 63.200 -0.021 0.000 0.939 239 S HN 0.542 nan 8.310 nan 0.000 0.513 240 Q N 1.644 121.433 119.800 -0.019 0.000 2.193 240 Q HA 0.638 4.996 4.340 0.030 0.000 0.246 240 Q C -0.535 175.455 176.000 -0.015 0.000 0.959 240 Q CA -0.638 55.155 55.803 -0.016 0.000 0.904 240 Q CB 1.672 30.398 28.738 -0.020 0.000 1.238 240 Q HN 0.801 nan 8.270 nan 0.000 0.469 241 M N 0.181 119.777 119.600 -0.007 0.000 2.622 241 M HA 0.733 5.231 4.480 0.030 0.000 0.276 241 M C -2.156 174.152 176.300 0.014 0.000 1.265 241 M CA -0.606 54.696 55.300 0.002 0.000 0.850 241 M CB 2.489 35.099 32.600 0.017 0.000 1.720 241 M HN 0.747 nan 8.290 nan 0.000 0.465 242 A N 1.526 124.363 122.820 0.029 0.000 2.488 242 A HA 0.821 5.159 4.320 0.030 0.000 0.298 242 A C -0.905 176.787 177.584 0.180 0.000 1.044 242 A CA -0.410 51.681 52.037 0.090 0.000 0.693 242 A CB 1.623 20.642 19.000 0.032 0.000 1.272 242 A HN 0.815 nan 8.150 nan 0.000 0.402 243 T N -1.328 113.362 114.554 0.226 0.000 2.901 243 T HA 0.867 5.235 4.350 0.030 0.000 0.293 243 T C -0.320 174.458 174.700 0.131 0.000 1.084 243 T CA -0.546 61.672 62.100 0.198 0.000 1.008 243 T CB 1.749 70.680 68.868 0.105 0.000 1.170 243 T HN 1.621 nan 8.240 nan 0.000 0.509 244 S N 0.995 116.677 115.700 -0.031 0.000 2.541 244 S HA 0.743 5.231 4.470 0.030 0.000 0.271 244 S C -2.543 171.962 174.600 -0.160 0.000 1.133 244 S CA -1.001 57.044 58.200 -0.258 0.000 0.876 244 S CB 0.652 63.348 63.200 -0.840 0.000 1.105 244 S HN 0.977 nan 8.310 nan 0.000 0.470 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 63.043 63.100 -0.095 0.000 0.800 245 P CB 0.000 31.652 31.700 -0.079 0.000 0.726