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 3gqt_1_D DATA FIRST_RESID 4 DATA SEQUENCE ATFHWDDPLL LDQQLADDER MVRDAAHAYA QGKLAPRVTE AFRHETTDAA DATA SEQUENCE IFREMGEIGL LGPTIPEQYG GPGLDYVSYG LIAREVERVD SGYRSMMSVQ DATA SEQUENCE SSLVMVPIFE FGSDAQKEKY LPKLATGEWI GCFGLTEPXX XXXXXXMVTR DATA SEQUENCE ARKVPGGYSL SGSKMWITNS PIADVFVVWA KLDXXXXDEI RGFILEKGCK DATA SEQUENCE GLSAPAIHGK VGLRASITGE IVLDEAFVPE ENILPHVKGL RGPFTCLNSA DATA SEQUENCE RYGIAWGALG AAESCWHIAR QYVLDRKQFG RPLAANQLIQ KKLADMQTEI DATA SEQUENCE TLGLQGVLRL GRMKDEGTAA VEITSIMKRN SCGKALDIAR LARDMLGGNG DATA SEQUENCE ISDEFGVARH LVNLEVVNTY EXXHDIHALI LGRAQTGIQA 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.664 177.584 0.133 0.000 1.274 4 A CA 0.000 52.093 52.037 0.093 0.000 0.836 4 A CB 0.000 19.055 19.000 0.091 0.000 0.831 5 T N 1.105 115.762 114.554 0.171 0.000 2.845 5 T HA 0.506 4.854 4.350 -0.004 0.000 0.288 5 T C -0.205 174.698 174.700 0.338 0.000 0.980 5 T CA 0.132 62.349 62.100 0.195 0.000 1.071 5 T CB 0.320 69.259 68.868 0.119 0.000 0.941 5 T HN 0.513 nan 8.240 nan 0.000 0.487 6 F N 2.897 122.926 119.950 0.131 0.000 2.456 6 F HA 0.232 4.757 4.527 -0.004 0.000 0.358 6 F C 0.320 176.221 175.800 0.167 0.000 1.095 6 F CA -0.520 57.588 58.000 0.180 0.000 1.216 6 F CB 0.435 39.519 39.000 0.139 0.000 1.125 6 F HN 0.606 nan 8.300 nan 0.000 0.549 7 H N 7.381 126.098 119.070 -0.588 0.000 2.683 7 H HA 0.067 4.621 4.556 -0.004 0.000 0.270 7 H C 0.595 175.346 175.328 -0.963 0.000 1.201 7 H CA -0.974 54.713 56.048 -0.602 0.000 1.277 7 H CB 0.062 29.602 29.762 -0.370 0.000 1.400 7 H HN 0.755 nan 8.280 nan 0.000 0.504 8 W N 3.517 124.344 121.300 -0.787 0.000 2.331 8 W HA -0.192 4.466 4.660 -0.004 0.000 0.291 8 W C 0.361 176.844 176.519 -0.059 0.000 1.214 8 W CA 1.454 58.514 57.345 -0.474 0.000 1.228 8 W CB -0.205 29.236 29.460 -0.032 0.000 1.135 8 W HN 0.520 nan 8.180 nan 0.000 0.537 9 D N -0.137 119.681 120.400 -0.971 0.000 2.355 9 D HA -0.101 4.536 4.640 -0.004 0.000 0.218 9 D C -0.132 176.038 176.300 -0.216 0.000 1.004 9 D CA 0.646 54.133 54.000 -0.854 0.000 0.880 9 D CB -0.465 39.462 40.800 -1.455 0.000 0.911 9 D HN 0.130 nan 8.370 nan 0.000 0.528 10 D N -0.274 120.017 120.400 -0.182 0.000 3.285 10 D HA 0.164 4.801 4.640 -0.004 0.000 0.273 10 D C -2.107 174.140 176.300 -0.090 0.000 1.295 10 D CA -1.451 52.501 54.000 -0.080 0.000 0.762 10 D CB 1.142 41.875 40.800 -0.111 0.000 1.379 10 D HN -0.207 nan 8.370 nan 0.000 0.612 11 P HA -0.079 nan 4.420 nan 0.000 0.216 11 P C 1.281 178.626 177.300 0.076 0.000 1.150 11 P CA 0.948 64.070 63.100 0.037 0.000 0.843 11 P CB 0.291 32.138 31.700 0.245 0.000 0.787 12 L N -1.475 119.769 121.223 0.035 0.000 2.628 12 L HA 0.194 4.531 4.340 -0.004 0.000 0.229 12 L C 0.425 177.277 176.870 -0.031 0.000 1.137 12 L CA -0.183 54.668 54.840 0.018 0.000 0.909 12 L CB -0.509 41.561 42.059 0.018 0.000 1.137 12 L HN -0.109 nan 8.230 nan 0.000 0.470 13 L N -0.007 121.166 121.223 -0.084 0.000 3.601 13 L HA -0.260 4.078 4.340 -0.004 0.000 0.469 13 L C 1.499 178.328 176.870 -0.068 0.000 1.294 13 L CA -0.261 54.498 54.840 -0.136 0.000 0.829 13 L CB -1.225 40.730 42.059 -0.175 0.000 1.628 13 L HN 0.294 nan 8.230 nan 0.000 0.868 14 L N 0.740 121.943 121.223 -0.035 0.000 2.043 14 L HA -0.218 4.120 4.340 -0.004 0.000 0.212 14 L C 1.980 178.854 176.870 0.008 0.000 1.075 14 L CA 2.785 57.630 54.840 0.009 0.000 0.752 14 L CB -0.248 41.836 42.059 0.041 0.000 0.891 14 L HN 0.560 nan 8.230 nan 0.000 0.432 15 D N -1.261 119.124 120.400 -0.024 0.000 2.133 15 D HA -0.262 4.376 4.640 -0.004 0.000 0.195 15 D C 1.999 178.282 176.300 -0.029 0.000 0.997 15 D CA 1.611 55.594 54.000 -0.029 0.000 0.840 15 D CB -0.096 40.669 40.800 -0.059 0.000 0.947 15 D HN 0.588 nan 8.370 nan 0.000 0.452 16 Q N -0.755 119.017 119.800 -0.046 0.000 2.369 16 Q HA -0.080 4.258 4.340 -0.004 0.000 0.206 16 Q C 1.634 177.627 176.000 -0.011 0.000 0.963 16 Q CA 0.653 56.435 55.803 -0.036 0.000 0.894 16 Q CB 0.019 28.724 28.738 -0.055 0.000 0.965 16 Q HN 0.589 nan 8.270 nan 0.000 0.475 17 Q N 0.158 119.960 119.800 0.003 0.000 2.403 17 Q HA 0.166 4.503 4.340 -0.004 0.000 0.203 17 Q C 0.109 176.132 176.000 0.037 0.000 0.932 17 Q CA 0.067 55.884 55.803 0.023 0.000 0.945 17 Q CB 0.340 29.099 28.738 0.035 0.000 1.045 17 Q HN 0.264 nan 8.270 nan 0.000 0.511 18 L N 0.549 121.789 121.223 0.029 0.000 2.343 18 L HA 0.535 4.873 4.340 -0.004 0.000 0.275 18 L C 0.224 177.104 176.870 0.016 0.000 1.056 18 L CA -1.085 53.774 54.840 0.032 0.000 0.804 18 L CB 0.892 42.966 42.059 0.025 0.000 1.203 18 L HN 0.022 nan 8.230 nan 0.000 0.440 19 A N 1.137 123.966 122.820 0.016 0.000 2.366 19 A HA 0.357 4.675 4.320 -0.004 0.000 0.249 19 A C 1.065 178.647 177.584 -0.002 0.000 1.084 19 A CA 0.459 52.500 52.037 0.006 0.000 0.794 19 A CB -0.028 18.976 19.000 0.007 0.000 1.034 19 A HN 0.968 nan 8.150 nan 0.000 0.491 20 D N 0.768 121.164 120.400 -0.006 0.000 2.133 20 D HA -0.248 4.389 4.640 -0.004 0.000 0.192 20 D C 1.256 177.548 176.300 -0.014 0.000 1.001 20 D CA 2.057 56.051 54.000 -0.010 0.000 0.844 20 D CB -0.746 40.048 40.800 -0.010 0.000 0.944 20 D HN 0.780 nan 8.370 nan 0.000 0.447 21 D N 0.210 120.601 120.400 -0.015 0.000 2.149 21 D HA -0.125 4.512 4.640 -0.004 0.000 0.201 21 D C 1.813 178.099 176.300 -0.024 0.000 0.972 21 D CA 1.249 55.237 54.000 -0.021 0.000 0.835 21 D CB -0.788 39.998 40.800 -0.023 0.000 0.966 21 D HN 0.655 nan 8.370 nan 0.000 0.476 22 E N 0.656 120.843 120.200 -0.022 0.000 2.058 22 E HA -0.193 4.155 4.350 -0.004 0.000 0.194 22 E C 2.307 178.889 176.600 -0.029 0.000 0.997 22 E CA 0.998 57.380 56.400 -0.029 0.000 0.801 22 E CB -0.101 29.589 29.700 -0.018 0.000 0.746 22 E HN 0.195 nan 8.360 nan 0.000 0.450 23 R N 0.478 120.966 120.500 -0.020 0.000 2.081 23 R HA -0.138 4.200 4.340 -0.004 0.000 0.235 23 R C 2.284 178.571 176.300 -0.021 0.000 1.131 23 R CA 1.507 57.595 56.100 -0.021 0.000 0.960 23 R CB -0.054 30.234 30.300 -0.020 0.000 0.856 23 R HN 0.183 nan 8.270 nan 0.000 0.436 24 M N -0.261 119.328 119.600 -0.019 0.000 2.099 24 M HA -0.148 4.330 4.480 -0.004 0.000 0.262 24 M C 2.245 178.539 176.300 -0.011 0.000 1.067 24 M CA 1.353 56.644 55.300 -0.015 0.000 1.124 24 M CB -0.133 32.458 32.600 -0.016 0.000 1.353 24 M HN 0.027 nan 8.290 nan 0.000 0.410 25 V N 0.349 120.252 119.914 -0.018 0.000 2.332 25 V HA -0.292 3.826 4.120 -0.004 0.000 0.248 25 V C 2.458 178.550 176.094 -0.004 0.000 1.055 25 V CA 1.934 64.223 62.300 -0.017 0.000 1.038 25 V CB -0.922 30.881 31.823 -0.034 0.000 0.651 25 V HN 0.479 nan 8.190 nan 0.000 0.450 26 R N 0.015 120.508 120.500 -0.012 0.000 2.083 26 R HA -0.210 4.127 4.340 -0.004 0.000 0.237 26 R C 2.073 178.401 176.300 0.046 0.000 1.137 26 R CA 2.225 58.328 56.100 0.005 0.000 0.951 26 R CB -0.399 29.893 30.300 -0.013 0.000 0.851 26 R HN 0.528 nan 8.270 nan 0.000 0.434 27 D N 0.059 120.472 120.400 0.021 0.000 2.117 27 D HA -0.102 4.535 4.640 -0.004 0.000 0.198 27 D C 1.737 178.088 176.300 0.085 0.000 0.982 27 D CA 1.383 55.403 54.000 0.032 0.000 0.828 27 D CB -0.284 40.513 40.800 -0.006 0.000 0.967 27 D HN 0.357 nan 8.370 nan 0.000 0.464 28 A N 1.238 124.093 122.820 0.058 0.000 1.865 28 A HA -0.094 4.223 4.320 -0.004 0.000 0.217 28 A C 2.341 179.989 177.584 0.107 0.000 1.191 28 A CA 2.464 54.540 52.037 0.065 0.000 0.623 28 A CB -0.852 18.163 19.000 0.026 0.000 0.826 28 A HN 0.239 nan 8.150 nan 0.000 0.444 29 A N -1.149 121.731 122.820 0.100 0.000 1.902 29 A HA -0.185 4.133 4.320 -0.004 0.000 0.217 29 A C 2.007 179.681 177.584 0.150 0.000 1.181 29 A CA 2.123 54.239 52.037 0.132 0.000 0.623 29 A CB -0.916 18.139 19.000 0.090 0.000 0.818 29 A HN 0.810 nan 8.150 nan 0.000 0.443 30 H N -0.247 118.852 119.070 0.047 0.000 2.321 30 H HA 0.010 4.564 4.556 -0.004 0.000 0.300 30 H C 2.187 177.525 175.328 0.017 0.000 1.087 30 H CA 2.030 58.094 56.048 0.027 0.000 1.319 30 H CB -0.156 29.615 29.762 0.015 0.000 1.379 30 H HN 0.405 nan 8.280 nan 0.000 0.501 31 A N -0.217 122.699 122.820 0.161 0.000 1.902 31 A HA -0.197 4.121 4.320 -0.004 0.000 0.217 31 A C 2.317 179.915 177.584 0.022 0.000 1.181 31 A CA 1.528 53.620 52.037 0.090 0.000 0.623 31 A CB -1.310 17.756 19.000 0.109 0.000 0.818 31 A HN 0.736 nan 8.150 nan 0.000 0.443 32 Y N 0.473 120.751 120.300 -0.037 0.000 2.114 32 Y HA -0.087 4.460 4.550 -0.004 0.000 0.284 32 Y C 2.637 178.474 175.900 -0.104 0.000 1.143 32 Y CA 1.627 59.688 58.100 -0.064 0.000 1.135 32 Y CB -0.408 38.018 38.460 -0.057 0.000 0.980 32 Y HN 0.307 nan 8.280 nan 0.000 0.499 33 A N 0.305 122.904 122.820 -0.369 0.000 1.908 33 A HA -0.221 4.097 4.320 -0.004 0.000 0.218 33 A C 2.047 179.400 177.584 -0.386 0.000 1.181 33 A CA 1.888 53.664 52.037 -0.436 0.000 0.627 33 A CB -0.617 18.267 19.000 -0.193 0.000 0.818 33 A HN 0.586 nan 8.150 nan 0.000 0.445 34 Q N -0.704 118.890 119.800 -0.344 0.000 2.137 34 Q HA -0.044 4.294 4.340 -0.004 0.000 0.198 34 Q C 2.216 178.096 176.000 -0.200 0.000 0.960 34 Q CA 1.470 57.111 55.803 -0.270 0.000 0.847 34 Q CB -0.953 27.597 28.738 -0.314 0.000 0.915 34 Q HN 0.632 nan 8.270 nan 0.000 0.448 35 G N 1.122 109.804 108.800 -0.197 0.000 2.394 35 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.215 35 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.215 35 G C 1.579 176.371 174.900 -0.180 0.000 1.165 35 G CA 0.478 45.495 45.100 -0.138 0.000 0.784 35 G HN 0.143 nan 8.290 nan 0.000 0.535 36 K N -0.309 119.888 120.400 -0.339 0.000 2.306 36 K HA 0.340 4.658 4.320 -0.004 0.000 0.200 36 K C 2.464 178.835 176.600 -0.383 0.000 1.083 36 K CA 0.046 56.121 56.287 -0.354 0.000 0.959 36 K CB -0.298 31.941 32.500 -0.436 0.000 0.994 36 K HN 0.283 nan 8.250 nan 0.000 0.492 37 L N 0.804 121.708 121.223 -0.531 0.000 2.127 37 L HA 0.059 4.396 4.340 -0.004 0.000 0.203 37 L C 2.525 179.293 176.870 -0.170 0.000 1.080 37 L CA 0.982 55.545 54.840 -0.461 0.000 0.768 37 L CB -0.574 41.111 42.059 -0.624 0.000 0.924 37 L HN 0.028 nan 8.230 nan 0.000 0.444 38 A N 0.719 123.452 122.820 -0.145 0.000 1.933 38 A HA -0.091 4.226 4.320 -0.004 0.000 0.218 38 A C -0.043 177.527 177.584 -0.023 0.000 1.175 38 A CA 1.419 53.425 52.037 -0.052 0.000 0.628 38 A CB -1.698 17.263 19.000 -0.065 0.000 0.814 38 A HN 0.288 nan 8.150 nan 0.000 0.444 39 P HA -0.072 nan 4.420 nan 0.000 0.223 39 P C 1.292 178.603 177.300 0.018 0.000 1.151 39 P CA 0.906 63.998 63.100 -0.014 0.000 0.787 39 P CB -0.009 31.674 31.700 -0.028 0.000 0.788 40 R N -1.185 119.330 120.500 0.025 0.000 2.223 40 R HA 0.072 4.410 4.340 -0.004 0.000 0.198 40 R C 2.114 178.507 176.300 0.156 0.000 0.984 40 R CA 0.235 56.386 56.100 0.084 0.000 1.018 40 R CB -0.907 29.442 30.300 0.082 0.000 0.945 40 R HN 0.071 nan 8.270 nan 0.000 0.479 41 V N 0.898 120.913 119.914 0.168 0.000 2.343 41 V HA -0.242 3.875 4.120 -0.004 0.000 0.247 41 V C 1.738 177.909 176.094 0.128 0.000 1.051 41 V CA 2.278 64.695 62.300 0.196 0.000 1.036 41 V CB -0.214 31.709 31.823 0.167 0.000 0.654 41 V HN 0.323 nan 8.190 nan 0.000 0.451 42 T N 0.091 114.697 114.554 0.088 0.000 2.635 42 T HA -0.186 4.162 4.350 -0.004 0.000 0.267 42 T C 1.829 176.608 174.700 0.131 0.000 1.040 42 T CA 1.878 64.028 62.100 0.082 0.000 1.156 42 T CB -0.319 68.583 68.868 0.056 0.000 0.863 42 T HN 0.510 nan 8.240 nan 0.000 0.430 43 E N 1.085 121.370 120.200 0.143 0.000 2.072 43 E HA 0.021 4.368 4.350 -0.004 0.000 0.191 43 E C 2.538 179.267 176.600 0.216 0.000 0.985 43 E CA 1.093 57.615 56.400 0.202 0.000 0.801 43 E CB -0.704 29.114 29.700 0.197 0.000 0.750 43 E HN 0.509 nan 8.360 nan 0.000 0.452 44 A N 0.735 123.667 122.820 0.185 0.000 1.883 44 A HA -0.188 4.130 4.320 -0.004 0.000 0.217 44 A C 2.153 179.808 177.584 0.118 0.000 1.186 44 A CA 1.395 53.531 52.037 0.165 0.000 0.624 44 A CB -0.865 18.252 19.000 0.195 0.000 0.822 44 A HN 0.275 nan 8.150 nan 0.000 0.444 45 F N 0.371 120.310 119.950 -0.018 0.000 2.075 45 F HA -0.144 4.381 4.527 -0.004 0.000 0.297 45 F C 2.438 178.201 175.800 -0.063 0.000 1.113 45 F CA 2.094 60.059 58.000 -0.059 0.000 1.218 45 F CB -0.273 38.674 39.000 -0.089 0.000 0.984 45 F HN 0.213 nan 8.300 nan 0.000 0.472 46 R N -0.632 119.914 120.500 0.077 0.000 2.096 46 R HA -0.202 4.135 4.340 -0.004 0.000 0.240 46 R C 1.764 177.851 176.300 -0.354 0.000 1.139 46 R CA 2.131 58.132 56.100 -0.165 0.000 0.952 46 R CB -0.661 29.477 30.300 -0.271 0.000 0.854 46 R HN 0.409 nan 8.270 nan 0.000 0.436 47 H N -0.465 118.593 119.070 -0.021 0.000 2.551 47 H HA 0.092 4.646 4.556 -0.004 0.000 0.271 47 H C -0.029 175.264 175.328 -0.058 0.000 0.984 47 H CA 0.308 56.335 56.048 -0.035 0.000 1.164 47 H CB 0.369 30.126 29.762 -0.008 0.000 1.437 47 H HN 0.402 nan 8.280 nan 0.000 0.550 48 E N 1.856 122.039 120.200 -0.029 0.000 2.360 48 E HA -0.162 4.186 4.350 -0.004 0.000 0.238 48 E C -0.172 176.454 176.600 0.044 0.000 1.186 48 E CA 0.507 56.881 56.400 -0.043 0.000 0.719 48 E CB -0.681 28.986 29.700 -0.054 0.000 1.236 48 E HN 0.566 nan 8.360 nan 0.000 0.386 49 T N -2.114 112.487 114.554 0.078 0.000 2.847 49 T HA 0.620 4.968 4.350 -0.004 0.000 0.279 49 T C 0.342 175.110 174.700 0.113 0.000 0.984 49 T CA 0.058 62.215 62.100 0.096 0.000 0.988 49 T CB 1.906 70.835 68.868 0.101 0.000 1.040 49 T HN 0.200 nan 8.240 nan 0.000 0.528 50 T N -0.831 113.801 114.554 0.130 0.000 2.896 50 T HA 0.584 4.931 4.350 -0.004 0.000 0.297 50 T C -1.447 173.352 174.700 0.165 0.000 1.108 50 T CA -0.870 61.328 62.100 0.163 0.000 1.004 50 T CB 1.953 70.921 68.868 0.166 0.000 1.159 50 T HN 0.655 nan 8.240 nan 0.000 0.499 51 D N 0.632 121.145 120.400 0.189 0.000 2.429 51 D HA 0.437 5.075 4.640 -0.004 0.000 0.255 51 D C 0.980 177.385 176.300 0.174 0.000 1.257 51 D CA -0.598 53.495 54.000 0.155 0.000 0.890 51 D CB 0.699 41.572 40.800 0.122 0.000 1.267 51 D HN 0.733 nan 8.370 nan 0.000 0.521 52 A N 1.918 124.875 122.820 0.228 0.000 2.272 52 A HA 0.088 4.406 4.320 -0.004 0.000 0.213 52 A C 2.055 179.821 177.584 0.304 0.000 1.183 52 A CA 1.323 53.580 52.037 0.366 0.000 0.719 52 A CB -0.260 18.953 19.000 0.354 0.000 0.771 52 A HN 0.527 nan 8.150 nan 0.000 0.484 53 A N 0.144 123.072 122.820 0.180 0.000 2.019 53 A HA -0.105 4.212 4.320 -0.004 0.000 0.219 53 A C 1.924 179.577 177.584 0.113 0.000 1.164 53 A CA 1.424 53.540 52.037 0.132 0.000 0.644 53 A CB -0.523 18.533 19.000 0.095 0.000 0.805 53 A HN 0.546 nan 8.150 nan 0.000 0.449 54 I N -1.698 118.923 120.570 0.086 0.000 2.264 54 I HA -0.274 3.894 4.170 -0.004 0.000 0.248 54 I C 2.161 178.230 176.117 -0.080 0.000 1.111 54 I CA 1.283 62.581 61.300 -0.004 0.000 1.382 54 I CB -0.343 37.601 38.000 -0.093 0.000 1.060 54 I HN 0.337 nan 8.210 nan 0.000 0.418 55 F N 0.513 120.496 119.950 0.055 0.000 2.075 55 F HA -0.243 4.282 4.527 -0.004 0.000 0.297 55 F C 2.722 178.518 175.800 -0.006 0.000 1.113 55 F CA 1.508 59.528 58.000 0.033 0.000 1.218 55 F CB -0.561 38.473 39.000 0.057 0.000 0.984 55 F HN -0.102 nan 8.300 nan 0.000 0.472 56 R N 0.830 121.448 120.500 0.197 0.000 2.096 56 R HA -0.135 4.203 4.340 -0.004 0.000 0.235 56 R C 1.943 178.242 176.300 -0.002 0.000 1.127 56 R CA 1.613 57.765 56.100 0.087 0.000 0.968 56 R CB -0.575 29.776 30.300 0.086 0.000 0.861 56 R HN 0.364 nan 8.270 nan 0.000 0.440 57 E N -0.702 119.480 120.200 -0.029 0.000 2.031 57 E HA -0.197 4.151 4.350 -0.004 0.000 0.193 57 E C 2.029 178.406 176.600 -0.372 0.000 0.994 57 E CA 1.705 58.022 56.400 -0.139 0.000 0.800 57 E CB -0.141 29.537 29.700 -0.036 0.000 0.752 57 E HN 0.320 nan 8.360 nan 0.000 0.447 58 M N 0.027 119.382 119.600 -0.408 0.000 2.175 58 M HA -0.082 4.396 4.480 -0.004 0.000 0.264 58 M C 2.404 178.563 176.300 -0.235 0.000 1.063 58 M CA 1.391 56.410 55.300 -0.467 0.000 1.119 58 M CB -0.317 32.102 32.600 -0.303 0.000 1.377 58 M HN 0.221 nan 8.290 nan 0.000 0.415 59 G N -0.118 108.616 108.800 -0.111 0.000 2.440 59 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.218 59 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.218 59 G C 1.392 176.243 174.900 -0.081 0.000 1.154 59 G CA 0.655 45.721 45.100 -0.056 0.000 0.767 59 G HN 0.321 nan 8.290 nan 0.000 0.552 60 E N 0.353 120.495 120.200 -0.097 0.000 2.118 60 E HA -0.061 4.287 4.350 -0.004 0.000 0.195 60 E C 2.449 178.989 176.600 -0.099 0.000 0.992 60 E CA 0.624 56.972 56.400 -0.086 0.000 0.804 60 E CB -0.152 29.501 29.700 -0.078 0.000 0.741 60 E HN 0.550 nan 8.360 nan 0.000 0.458 61 I N -0.635 119.846 120.570 -0.148 0.000 3.578 61 I HA 0.028 4.195 4.170 -0.004 0.000 0.295 61 I C 0.988 177.043 176.117 -0.104 0.000 1.280 61 I CA 0.487 61.707 61.300 -0.133 0.000 1.347 61 I CB 0.171 38.052 38.000 -0.198 0.000 1.051 61 I HN 0.107 nan 8.210 nan 0.000 0.460 62 G N 1.488 110.226 108.800 -0.102 0.000 2.248 62 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.252 62 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.252 62 G C 0.380 175.234 174.900 -0.077 0.000 1.085 62 G CA -0.141 44.912 45.100 -0.079 0.000 0.845 62 G HN 0.357 nan 8.290 nan 0.000 0.494 63 L N -1.026 120.145 121.223 -0.086 0.000 2.731 63 L HA 0.391 4.729 4.340 -0.004 0.000 0.240 63 L C 1.302 178.148 176.870 -0.039 0.000 1.120 63 L CA -0.082 54.721 54.840 -0.062 0.000 0.913 63 L CB 0.188 42.201 42.059 -0.077 0.000 1.213 63 L HN 0.226 nan 8.230 nan 0.000 0.515 64 L N 0.816 122.015 121.223 -0.040 0.000 2.305 64 L HA 0.410 4.747 4.340 -0.004 0.000 0.281 64 L C 0.939 177.774 176.870 -0.058 0.000 1.085 64 L CA -0.215 54.617 54.840 -0.013 0.000 0.813 64 L CB 0.944 43.026 42.059 0.039 0.000 1.157 64 L HN 0.241 nan 8.230 nan 0.000 0.436 65 G N 3.908 112.648 108.800 -0.100 0.000 2.359 65 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.298 65 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.298 65 G C -1.459 173.298 174.900 -0.237 0.000 1.030 65 G CA -0.288 44.700 45.100 -0.187 0.000 1.149 65 G HN 0.601 nan 8.290 nan 0.000 0.512 66 P HA -0.120 nan 4.420 nan 0.000 0.220 66 P C 1.813 178.952 177.300 -0.269 0.000 1.148 66 P CA 1.981 64.952 63.100 -0.214 0.000 0.803 66 P CB -0.106 31.512 31.700 -0.135 0.000 0.782 67 T N -4.086 110.236 114.554 -0.385 0.000 3.107 67 T HA 0.113 4.461 4.350 -0.004 0.000 0.249 67 T C 0.931 175.363 174.700 -0.447 0.000 1.096 67 T CA -0.219 61.618 62.100 -0.438 0.000 1.012 67 T CB -0.475 68.015 68.868 -0.629 0.000 0.977 67 T HN -0.184 nan 8.240 nan 0.000 0.527 68 I N 3.491 123.819 120.570 -0.403 0.000 2.496 68 I HA 0.332 4.499 4.170 -0.004 0.000 0.285 68 I C -2.303 173.630 176.117 -0.306 0.000 1.080 68 I CA -3.374 57.648 61.300 -0.464 0.000 1.404 68 I CB 0.342 38.163 38.000 -0.298 0.000 1.403 68 I HN 0.007 nan 8.210 nan 0.000 0.539 69 P HA 0.069 nan 4.420 nan 0.000 0.268 69 P C 0.737 178.002 177.300 -0.057 0.000 1.208 69 P CA -0.127 62.901 63.100 -0.119 0.000 0.777 69 P CB 0.621 32.319 31.700 -0.003 0.000 0.875 70 E N 0.959 121.114 120.200 -0.074 0.000 2.130 70 E HA -0.285 4.063 4.350 -0.004 0.000 0.196 70 E C 1.775 178.312 176.600 -0.106 0.000 0.998 70 E CA 1.046 57.400 56.400 -0.076 0.000 0.806 70 E CB -0.182 29.474 29.700 -0.074 0.000 0.738 70 E HN 0.569 nan 8.360 nan 0.000 0.459 71 Q N -0.236 119.467 119.800 -0.161 0.000 2.182 71 Q HA -0.219 4.118 4.340 -0.004 0.000 0.213 71 Q C 0.701 176.390 176.000 -0.518 0.000 1.000 71 Q CA 1.666 57.249 55.803 -0.367 0.000 0.889 71 Q CB -0.042 28.406 28.738 -0.483 0.000 0.932 71 Q HN 0.439 nan 8.270 nan 0.000 0.415 72 Y N -1.802 118.506 120.300 0.014 0.000 2.681 72 Y HA 0.312 4.859 4.550 -0.004 0.000 0.267 72 Y C 1.156 177.050 175.900 -0.009 0.000 1.166 72 Y CA 0.322 58.438 58.100 0.026 0.000 1.209 72 Y CB 0.972 39.485 38.460 0.089 0.000 1.161 72 Y HN 0.224 nan 8.280 nan 0.000 0.534 73 G N -0.470 108.353 108.800 0.039 0.000 2.175 73 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.244 73 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.244 73 G C 0.736 175.627 174.900 -0.014 0.000 0.982 73 G CA -0.143 44.958 45.100 0.002 0.000 0.641 73 G HN 0.750 nan 8.290 nan 0.000 0.527 74 G N 0.016 108.806 108.800 -0.015 0.000 2.562 74 G HA2 0.599 4.557 3.960 -0.004 0.000 0.275 74 G HA3 0.599 4.557 3.960 -0.004 0.000 0.275 74 G C -0.573 174.279 174.900 -0.080 0.000 1.196 74 G CA -0.300 44.763 45.100 -0.062 0.000 0.908 74 G HN 0.092 nan 8.290 nan 0.000 0.524 75 P HA 0.061 nan 4.420 nan 0.000 0.241 75 P C 1.070 178.311 177.300 -0.100 0.000 1.191 75 P CA 0.913 63.960 63.100 -0.089 0.000 0.771 75 P CB 0.323 31.971 31.700 -0.086 0.000 0.929 76 G N 0.496 109.218 108.800 -0.129 0.000 2.350 76 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.298 76 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.298 76 G C -0.185 174.636 174.900 -0.132 0.000 1.037 76 G CA -0.058 44.959 45.100 -0.138 0.000 1.074 76 G HN 0.282 nan 8.290 nan 0.000 0.511 77 L N -0.322 120.808 121.223 -0.154 0.000 2.365 77 L HA 0.659 4.996 4.340 -0.004 0.000 0.267 77 L C 0.744 177.508 176.870 -0.175 0.000 1.033 77 L CA -1.112 53.648 54.840 -0.132 0.000 0.802 77 L CB 0.836 42.831 42.059 -0.108 0.000 1.267 77 L HN 0.401 nan 8.230 nan 0.000 0.457 78 D N -1.670 118.654 120.400 -0.126 0.000 2.506 78 D HA 0.054 4.692 4.640 -0.004 0.000 0.272 78 D C 0.619 176.855 176.300 -0.108 0.000 1.214 78 D CA -0.198 53.722 54.000 -0.133 0.000 1.067 78 D CB 0.377 41.159 40.800 -0.030 0.000 1.117 78 D HN 0.352 nan 8.370 nan 0.000 0.578 79 Y N -0.666 119.644 120.300 0.016 0.000 2.293 79 Y HA -0.099 4.449 4.550 -0.004 0.000 0.291 79 Y C 2.376 178.375 175.900 0.164 0.000 1.137 79 Y CA 0.882 59.021 58.100 0.066 0.000 1.202 79 Y CB -0.359 38.032 38.460 -0.116 0.000 0.990 79 Y HN 0.164 nan 8.280 nan 0.000 0.537 80 V N -1.402 118.647 119.914 0.224 0.000 2.358 80 V HA -0.279 3.838 4.120 -0.004 0.000 0.246 80 V C 2.284 178.264 176.094 -0.190 0.000 1.047 80 V CA 2.015 64.355 62.300 0.067 0.000 1.035 80 V CB -0.859 31.032 31.823 0.114 0.000 0.658 80 V HN 0.314 nan 8.190 nan 0.000 0.452 81 S N -1.306 114.345 115.700 -0.081 0.000 2.359 81 S HA -0.267 4.200 4.470 -0.004 0.000 0.224 81 S C 1.814 176.363 174.600 -0.084 0.000 1.035 81 S CA 2.037 60.175 58.200 -0.103 0.000 1.018 81 S CB -0.527 62.638 63.200 -0.059 0.000 0.876 81 S HN 0.726 nan 8.310 nan 0.000 0.448 82 Y N 1.789 121.999 120.300 -0.150 0.000 2.114 82 Y HA -0.233 4.315 4.550 -0.003 0.000 0.282 82 Y C 2.492 178.235 175.900 -0.262 0.000 1.165 82 Y CA 1.115 59.151 58.100 -0.106 0.000 1.148 82 Y CB -0.663 37.833 38.460 0.060 0.000 0.972 82 Y HN 0.349 nan 8.280 nan 0.000 0.504 83 G N 0.253 108.661 108.800 -0.653 0.000 2.408 83 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.217 83 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.217 83 G C 1.550 175.745 174.900 -1.175 0.000 1.150 83 G CA 1.005 45.153 45.100 -1.586 0.000 0.776 83 G HN 0.431 nan 8.290 nan 0.000 0.542 84 L N -0.048 120.600 121.223 -0.958 0.000 2.093 84 L HA 0.017 4.355 4.340 -0.004 0.000 0.208 84 L C 2.786 179.542 176.870 -0.190 0.000 1.085 84 L CA 0.564 55.117 54.840 -0.479 0.000 0.755 84 L CB -0.279 41.586 42.059 -0.323 0.000 0.904 84 L HN 0.201 nan 8.230 nan 0.000 0.435 85 I N -0.269 120.209 120.570 -0.153 0.000 2.202 85 I HA -0.262 3.906 4.170 -0.004 0.000 0.242 85 I C 2.827 178.936 176.117 -0.013 0.000 1.091 85 I CA 1.135 62.418 61.300 -0.028 0.000 1.368 85 I CB -0.500 37.521 38.000 0.036 0.000 1.058 85 I HN 0.173 nan 8.210 nan 0.000 0.410 86 A N 0.963 123.735 122.820 -0.079 0.000 1.892 86 A HA -0.301 4.017 4.320 -0.004 0.000 0.218 86 A C 2.445 180.036 177.584 0.011 0.000 1.188 86 A CA 2.274 54.278 52.037 -0.055 0.000 0.631 86 A CB -0.795 18.085 19.000 -0.200 0.000 0.822 86 A HN 0.424 nan 8.150 nan 0.000 0.447 87 R N -0.752 119.764 120.500 0.027 0.000 2.096 87 R HA -0.142 4.195 4.340 -0.004 0.000 0.235 87 R C 1.758 178.110 176.300 0.087 0.000 1.127 87 R CA 1.607 57.766 56.100 0.099 0.000 0.968 87 R CB -0.186 30.239 30.300 0.210 0.000 0.861 87 R HN 0.435 nan 8.270 nan 0.000 0.440 88 E N 0.189 120.435 120.200 0.077 0.000 2.107 88 E HA -0.096 4.252 4.350 -0.004 0.000 0.191 88 E C 2.073 178.712 176.600 0.066 0.000 0.982 88 E CA 1.023 57.477 56.400 0.090 0.000 0.809 88 E CB -0.097 29.667 29.700 0.107 0.000 0.756 88 E HN 0.220 nan 8.360 nan 0.000 0.459 89 V N 1.045 121.005 119.914 0.077 0.000 2.307 89 V HA -0.209 3.909 4.120 -0.004 0.000 0.245 89 V C 2.402 178.571 176.094 0.124 0.000 1.045 89 V CA 1.914 64.271 62.300 0.095 0.000 1.024 89 V CB -0.401 31.492 31.823 0.116 0.000 0.651 89 V HN 0.227 nan 8.190 nan 0.000 0.449 90 E N 0.259 120.525 120.200 0.110 0.000 2.150 90 E HA -0.229 4.118 4.350 -0.004 0.000 0.193 90 E C 2.374 179.064 176.600 0.151 0.000 0.985 90 E CA 0.826 57.299 56.400 0.122 0.000 0.814 90 E CB -0.138 29.611 29.700 0.083 0.000 0.752 90 E HN 0.430 nan 8.360 nan 0.000 0.466 91 R N -0.085 120.478 120.500 0.104 0.000 2.133 91 R HA -0.199 4.139 4.340 -0.004 0.000 0.247 91 R C 1.842 178.248 176.300 0.177 0.000 1.151 91 R CA 1.787 57.941 56.100 0.089 0.000 0.971 91 R CB -0.098 30.244 30.300 0.070 0.000 0.866 91 R HN 0.133 nan 8.270 nan 0.000 0.447 92 V N -0.710 119.296 119.914 0.154 0.000 2.300 92 V HA -0.006 4.112 4.120 -0.004 0.000 0.241 92 V C 0.453 176.638 176.094 0.151 0.000 1.034 92 V CA 1.626 64.015 62.300 0.149 0.000 1.021 92 V CB -0.252 31.631 31.823 0.099 0.000 0.662 92 V HN 0.411 nan 8.190 nan 0.000 0.458 93 D N -2.828 117.677 120.400 0.175 0.000 2.836 93 D HA 0.290 4.927 4.640 -0.004 0.000 0.215 93 D C 0.521 176.853 176.300 0.053 0.000 1.255 93 D CA 0.004 54.015 54.000 0.018 0.000 0.822 93 D CB 1.881 42.579 40.800 -0.169 0.000 1.656 93 D HN -0.083 nan 8.370 nan 0.000 0.511 94 S N 1.229 116.950 115.700 0.036 0.000 2.399 94 S HA -0.048 4.420 4.470 -0.004 0.000 0.231 94 S C 1.980 176.592 174.600 0.020 0.000 1.022 94 S CA 1.129 59.358 58.200 0.049 0.000 0.983 94 S CB -0.215 63.016 63.200 0.052 0.000 0.803 94 S HN 0.652 nan 8.310 nan 0.000 0.480 95 G N 0.449 109.213 108.800 -0.059 0.000 2.446 95 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.217 95 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.217 95 G C 1.116 175.984 174.900 -0.054 0.000 1.168 95 G CA 0.821 45.866 45.100 -0.091 0.000 0.771 95 G HN 0.593 nan 8.290 nan 0.000 0.551 96 Y N 0.053 120.380 120.300 0.045 0.000 2.200 96 Y HA -0.042 4.506 4.550 -0.004 0.000 0.290 96 Y C 3.043 178.951 175.900 0.014 0.000 1.137 96 Y CA 0.973 59.079 58.100 0.010 0.000 1.163 96 Y CB -0.110 38.352 38.460 0.002 0.000 0.988 96 Y HN 0.013 nan 8.280 nan 0.000 0.518 97 R N 0.560 121.169 120.500 0.182 0.000 2.081 97 R HA -0.172 4.166 4.340 -0.004 0.000 0.235 97 R C 2.469 178.837 176.300 0.114 0.000 1.131 97 R CA 1.556 57.733 56.100 0.128 0.000 0.960 97 R CB -0.728 29.631 30.300 0.097 0.000 0.856 97 R HN 0.279 nan 8.270 nan 0.000 0.436 98 S N 0.365 116.127 115.700 0.103 0.000 2.370 98 S HA -0.173 4.295 4.470 -0.004 0.000 0.226 98 S C 2.148 176.834 174.600 0.144 0.000 1.033 98 S CA 1.691 59.957 58.200 0.109 0.000 1.011 98 S CB -0.108 63.150 63.200 0.096 0.000 0.852 98 S HN 0.355 nan 8.310 nan 0.000 0.457 99 M N 0.534 120.223 119.600 0.147 0.000 2.080 99 M HA -0.138 4.339 4.480 -0.004 0.000 0.260 99 M C 2.464 178.885 176.300 0.201 0.000 1.068 99 M CA 2.112 57.525 55.300 0.189 0.000 1.109 99 M CB -0.390 32.205 32.600 -0.008 0.000 1.342 99 M HN 0.461 nan 8.290 nan 0.000 0.405 100 M N -0.401 119.261 119.600 0.104 0.000 2.132 100 M HA -0.169 4.309 4.480 -0.004 0.000 0.263 100 M C 2.016 178.430 176.300 0.191 0.000 1.065 100 M CA 1.727 57.106 55.300 0.133 0.000 1.122 100 M CB -0.136 32.523 32.600 0.098 0.000 1.365 100 M HN 0.177 nan 8.290 nan 0.000 0.411 101 S N 0.415 116.228 115.700 0.189 0.000 2.370 101 S HA -0.135 4.332 4.470 -0.004 0.000 0.226 101 S C 1.876 176.567 174.600 0.151 0.000 1.033 101 S CA 1.538 59.862 58.200 0.206 0.000 1.011 101 S CB -0.639 62.649 63.200 0.146 0.000 0.852 101 S HN 0.424 nan 8.310 nan 0.000 0.457 102 V N 1.721 121.724 119.914 0.149 0.000 2.233 102 V HA -0.268 3.850 4.120 -0.004 0.000 0.247 102 V C 2.633 178.810 176.094 0.139 0.000 1.050 102 V CA 2.246 64.626 62.300 0.132 0.000 1.010 102 V CB -0.830 31.101 31.823 0.181 0.000 0.637 102 V HN 0.390 nan 8.190 nan 0.000 0.444 103 Q N 0.221 120.145 119.800 0.205 0.000 2.045 103 Q HA -0.196 4.142 4.340 -0.004 0.000 0.206 103 Q C 2.330 178.389 176.000 0.099 0.000 0.991 103 Q CA 2.729 58.640 55.803 0.180 0.000 0.851 103 Q CB -0.391 28.529 28.738 0.303 0.000 0.911 103 Q HN 0.672 nan 8.270 nan 0.000 0.418 104 S N -0.730 115.011 115.700 0.068 0.000 2.329 104 S HA -0.062 4.406 4.470 -0.004 0.000 0.215 104 S C 2.099 176.663 174.600 -0.061 0.000 1.031 104 S CA 1.248 59.415 58.200 -0.054 0.000 0.985 104 S CB -0.423 62.662 63.200 -0.191 0.000 0.917 104 S HN 0.336 nan 8.310 nan 0.000 0.441 105 S N 0.973 116.675 115.700 0.003 0.000 2.425 105 S HA 0.273 4.741 4.470 -0.004 0.000 0.225 105 S C 1.578 176.176 174.600 -0.004 0.000 1.024 105 S CA 0.454 58.669 58.200 0.025 0.000 0.951 105 S CB -0.103 63.178 63.200 0.134 0.000 0.796 105 S HN 0.293 nan 8.310 nan 0.000 0.498 106 L N 0.375 121.574 121.223 -0.040 0.000 2.554 106 L HA 0.224 4.562 4.340 -0.004 0.000 0.225 106 L C 1.263 178.250 176.870 0.195 0.000 1.104 106 L CA 0.204 54.957 54.840 -0.146 0.000 0.866 106 L CB 0.137 41.933 42.059 -0.438 0.000 1.047 106 L HN 0.181 nan 8.230 nan 0.000 0.468 107 V N -1.548 118.455 119.914 0.147 0.000 3.054 107 V HA 0.034 4.152 4.120 -0.004 0.000 0.227 107 V C 2.033 178.196 176.094 0.114 0.000 1.252 107 V CA 0.379 62.772 62.300 0.156 0.000 1.279 107 V CB 0.155 32.041 31.823 0.105 0.000 1.118 107 V HN 0.143 nan 8.190 nan 0.000 0.504 108 M N 0.113 119.759 119.600 0.077 0.000 2.132 108 M HA -0.121 4.357 4.480 -0.004 0.000 0.263 108 M C 2.217 178.550 176.300 0.056 0.000 1.065 108 M CA 1.542 56.876 55.300 0.056 0.000 1.122 108 M CB -0.441 32.166 32.600 0.012 0.000 1.365 108 M HN 0.237 nan 8.290 nan 0.000 0.411 109 V N 1.293 121.230 119.914 0.037 0.000 2.255 109 V HA -0.177 3.941 4.120 -0.004 0.000 0.247 109 V C -0.527 175.585 176.094 0.029 0.000 1.051 109 V CA 2.191 64.513 62.300 0.037 0.000 1.018 109 V CB -1.930 29.908 31.823 0.025 0.000 0.641 109 V HN 0.291 nan 8.190 nan 0.000 0.445 110 P HA -0.102 nan 4.420 nan 0.000 0.221 110 P C 1.782 179.152 177.300 0.117 0.000 1.150 110 P CA 1.480 64.697 63.100 0.195 0.000 0.800 110 P CB 0.020 32.084 31.700 0.608 0.000 0.787 111 I N -1.471 119.153 120.570 0.089 0.000 2.202 111 I HA -0.206 3.962 4.170 -0.004 0.000 0.242 111 I C 2.442 178.558 176.117 -0.001 0.000 1.091 111 I CA 1.237 62.564 61.300 0.044 0.000 1.368 111 I CB -0.587 37.441 38.000 0.047 0.000 1.058 111 I HN -0.172 nan 8.210 nan 0.000 0.410 112 F N 1.781 121.648 119.950 -0.139 0.000 2.186 112 F HA -0.183 4.342 4.527 -0.004 0.000 0.299 112 F C 2.460 178.132 175.800 -0.213 0.000 1.090 112 F CA 1.565 59.445 58.000 -0.200 0.000 1.307 112 F CB -0.061 38.832 39.000 -0.177 0.000 1.019 112 F HN -0.018 nan 8.300 nan 0.000 0.489 113 E N -0.383 119.602 120.200 -0.359 0.000 2.076 113 E HA -0.079 4.268 4.350 -0.004 0.000 0.190 113 E C 1.715 178.041 176.600 -0.457 0.000 0.979 113 E CA 1.168 57.194 56.400 -0.623 0.000 0.807 113 E CB -0.371 28.663 29.700 -1.111 0.000 0.761 113 E HN 0.460 nan 8.360 nan 0.000 0.454 114 F N -0.280 119.684 119.950 0.024 0.000 2.746 114 F HA 0.331 4.856 4.527 -0.004 0.000 0.313 114 F C 1.362 177.200 175.800 0.065 0.000 1.095 114 F CA -0.366 57.682 58.000 0.081 0.000 1.224 114 F CB -0.262 38.804 39.000 0.110 0.000 1.060 114 F HN -0.186 nan 8.300 nan 0.000 0.584 115 G N 0.488 109.361 108.800 0.122 0.000 2.537 115 G HA2 0.398 4.356 3.960 -0.004 0.000 0.273 115 G HA3 0.398 4.356 3.960 -0.004 0.000 0.273 115 G C 0.104 175.050 174.900 0.078 0.000 1.189 115 G CA -0.186 44.946 45.100 0.052 0.000 0.881 115 G HN 0.207 nan 8.290 nan 0.000 0.535 116 S N -0.139 115.581 115.700 0.034 0.000 2.624 116 S HA 0.144 4.612 4.470 -0.004 0.000 0.263 116 S C 0.741 175.371 174.600 0.051 0.000 1.287 116 S CA -0.192 58.049 58.200 0.068 0.000 0.990 116 S CB 1.229 64.445 63.200 0.027 0.000 0.950 116 S HN 0.487 nan 8.310 nan 0.000 0.561 117 D N 1.257 121.700 120.400 0.072 0.000 2.149 117 D HA -0.084 4.553 4.640 -0.004 0.000 0.198 117 D C 2.180 178.540 176.300 0.101 0.000 0.990 117 D CA 1.817 55.867 54.000 0.085 0.000 0.839 117 D CB -0.877 39.990 40.800 0.111 0.000 0.948 117 D HN 0.696 nan 8.370 nan 0.000 0.460 118 A N 0.713 123.588 122.820 0.091 0.000 1.902 118 A HA -0.235 4.082 4.320 -0.004 0.000 0.217 118 A C 2.165 179.823 177.584 0.122 0.000 1.181 118 A CA 1.502 53.596 52.037 0.095 0.000 0.623 118 A CB -0.600 18.449 19.000 0.081 0.000 0.818 118 A HN 0.215 nan 8.150 nan 0.000 0.443 119 Q N -0.256 119.630 119.800 0.143 0.000 2.020 119 Q HA -0.179 4.159 4.340 -0.004 0.000 0.202 119 Q C 2.138 178.289 176.000 0.252 0.000 0.982 119 Q CA 1.793 57.753 55.803 0.262 0.000 0.838 119 Q CB -0.215 28.619 28.738 0.160 0.000 0.899 119 Q HN 0.634 nan 8.270 nan 0.000 0.423 120 K N 0.792 121.231 120.400 0.066 0.000 2.044 120 K HA -0.218 4.099 4.320 -0.004 0.000 0.210 120 K C 1.990 178.638 176.600 0.078 0.000 1.049 120 K CA 1.680 57.914 56.287 -0.087 0.000 0.927 120 K CB -0.120 32.067 32.500 -0.522 0.000 0.713 120 K HN 0.242 nan 8.250 nan 0.000 0.443 121 E N 0.603 120.910 120.200 0.179 0.000 2.150 121 E HA -0.159 4.188 4.350 -0.004 0.000 0.193 121 E C 2.018 178.679 176.600 0.102 0.000 0.985 121 E CA 0.955 57.490 56.400 0.225 0.000 0.814 121 E CB 0.111 29.921 29.700 0.183 0.000 0.752 121 E HN 0.199 nan 8.360 nan 0.000 0.466 122 K N -0.225 120.202 120.400 0.046 0.000 2.044 122 K HA -0.108 4.210 4.320 -0.004 0.000 0.204 122 K C 1.435 177.953 176.600 -0.135 0.000 1.049 122 K CA 1.136 57.349 56.287 -0.124 0.000 0.945 122 K CB 0.109 32.428 32.500 -0.301 0.000 0.724 122 K HN 0.121 nan 8.250 nan 0.000 0.440 123 Y N 0.377 120.806 120.300 0.215 0.000 2.396 123 Y HA 0.078 4.626 4.550 -0.004 0.000 0.292 123 Y C 1.959 177.972 175.900 0.188 0.000 1.128 123 Y CA 0.250 58.528 58.100 0.295 0.000 1.194 123 Y CB -0.045 38.555 38.460 0.233 0.000 1.124 123 Y HN -0.093 nan 8.280 nan 0.000 0.543 124 L N 0.224 121.603 121.223 0.261 0.000 2.017 124 L HA -0.152 4.186 4.340 -0.004 0.000 0.208 124 L C -0.566 176.374 176.870 0.116 0.000 1.073 124 L CA 1.371 56.319 54.840 0.179 0.000 0.745 124 L CB -1.697 40.456 42.059 0.158 0.000 0.894 124 L HN 0.160 nan 8.230 nan 0.000 0.432 125 P HA -0.176 nan 4.420 nan 0.000 0.216 125 P C 1.288 178.544 177.300 -0.073 0.000 1.150 125 P CA 1.439 64.540 63.100 0.000 0.000 0.837 125 P CB 0.023 31.706 31.700 -0.030 0.000 0.786 126 K N -0.938 119.371 120.400 -0.151 0.000 2.186 126 K HA 0.058 4.375 4.320 -0.004 0.000 0.202 126 K C 2.020 178.598 176.600 -0.037 0.000 1.052 126 K CA 0.735 56.857 56.287 -0.274 0.000 0.965 126 K CB -0.473 31.505 32.500 -0.870 0.000 0.746 126 K HN 0.162 nan 8.250 nan 0.000 0.457 127 L N 0.584 121.875 121.223 0.112 0.000 2.083 127 L HA -0.156 4.181 4.340 -0.004 0.000 0.209 127 L C 2.540 179.460 176.870 0.083 0.000 1.083 127 L CA 1.143 56.071 54.840 0.146 0.000 0.752 127 L CB -0.536 41.627 42.059 0.174 0.000 0.899 127 L HN 0.154 nan 8.230 nan 0.000 0.433 128 A N 0.020 122.867 122.820 0.045 0.000 1.972 128 A HA -0.185 4.133 4.320 -0.004 0.000 0.219 128 A C 2.349 179.933 177.584 -0.000 0.000 1.169 128 A CA 2.114 54.160 52.037 0.014 0.000 0.635 128 A CB -0.841 18.158 19.000 -0.001 0.000 0.810 128 A HN 0.517 nan 8.150 nan 0.000 0.446 129 T N -4.533 110.013 114.554 -0.014 0.000 3.081 129 T HA 0.387 4.734 4.350 -0.004 0.000 0.255 129 T C 1.440 176.147 174.700 0.013 0.000 1.113 129 T CA 1.072 63.157 62.100 -0.025 0.000 1.082 129 T CB 0.061 68.893 68.868 -0.058 0.000 0.939 129 T HN 1.660 nan 8.240 nan 0.000 0.506 130 G N 1.471 110.306 108.800 0.059 0.000 2.143 130 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.249 130 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.249 130 G C 0.587 175.553 174.900 0.110 0.000 0.981 130 G CA 0.435 45.618 45.100 0.139 0.000 0.665 130 G HN 0.566 nan 8.290 nan 0.000 0.528 131 E N -1.551 118.669 120.200 0.033 0.000 2.106 131 E HA -0.026 4.322 4.350 -0.004 0.000 0.192 131 E C 0.628 177.321 176.600 0.155 0.000 0.984 131 E CA 0.910 57.314 56.400 0.007 0.000 0.806 131 E CB 0.128 29.731 29.700 -0.163 0.000 0.750 131 E HN 0.539 nan 8.360 nan 0.000 0.458 132 W N 0.724 122.019 121.300 -0.010 0.000 2.520 132 W HA 0.460 5.117 4.660 -0.004 0.000 0.323 132 W C -0.308 176.132 176.519 -0.131 0.000 1.062 132 W CA -1.243 56.078 57.345 -0.041 0.000 1.215 132 W CB 0.436 29.905 29.460 0.015 0.000 1.340 132 W HN -0.142 nan 8.180 nan 0.000 0.516 133 I N 2.996 123.538 120.570 -0.047 0.000 2.377 133 I HA 0.523 4.691 4.170 -0.004 0.000 0.293 133 I C 0.903 176.823 176.117 -0.329 0.000 0.987 133 I CA -0.567 60.485 61.300 -0.412 0.000 1.185 133 I CB 1.164 38.765 38.000 -0.665 0.000 1.341 133 I HN 0.397 nan 8.210 nan 0.000 0.455 134 G N 4.361 112.993 108.800 -0.279 0.000 2.434 134 G HA2 0.638 4.595 3.960 -0.004 0.000 0.330 134 G HA3 0.638 4.595 3.960 -0.004 0.000 0.330 134 G C -0.760 174.018 174.900 -0.203 0.000 1.155 134 G CA -0.450 44.529 45.100 -0.201 0.000 0.917 134 G HN 0.888 nan 8.290 nan 0.000 0.493 135 C N -0.817 118.358 119.300 -0.208 0.000 3.285 135 C HA 0.877 5.335 4.460 -0.004 0.000 0.320 135 C C -1.194 173.880 174.990 0.140 0.000 1.411 135 C CA -1.524 57.466 59.018 -0.046 0.000 1.429 135 C CB 1.008 28.659 27.740 -0.149 0.000 1.812 135 C HN 0.765 nan 8.230 nan 0.000 0.454 136 F N 1.185 121.180 119.950 0.074 0.000 2.553 136 F HA 0.650 5.174 4.527 -0.004 0.000 0.335 136 F C 0.172 176.098 175.800 0.210 0.000 1.148 136 F CA -0.060 58.041 58.000 0.169 0.000 0.963 136 F CB 1.334 40.461 39.000 0.210 0.000 1.217 136 F HN 1.100 nan 8.300 nan 0.000 0.441 137 G N 6.538 115.270 108.800 -0.113 0.000 2.655 137 G HA2 0.434 4.391 3.960 -0.004 0.000 0.334 137 G HA3 0.434 4.391 3.960 -0.004 0.000 0.334 137 G C -0.508 174.341 174.900 -0.086 0.000 1.099 137 G CA -0.254 44.821 45.100 -0.042 0.000 1.075 137 G HN 0.716 nan 8.290 nan 0.000 0.463 138 L N 2.226 123.409 121.223 -0.067 0.000 2.614 138 L HA 0.416 4.754 4.340 -0.004 0.000 0.185 138 L C 1.360 178.278 176.870 0.079 0.000 1.098 138 L CA 0.927 55.766 54.840 -0.002 0.000 0.852 138 L CB -0.097 41.924 42.059 -0.062 0.000 1.213 138 L HN 0.269 nan 8.230 nan 0.000 0.491 139 T N 2.307 116.938 114.554 0.127 0.000 2.928 139 T HA 0.216 4.564 4.350 -0.004 0.000 0.305 139 T C -0.321 174.446 174.700 0.111 0.000 1.035 139 T CA 0.110 62.291 62.100 0.135 0.000 1.145 139 T CB 0.177 69.159 68.868 0.190 0.000 0.963 139 T HN 0.260 nan 8.240 nan 0.000 0.545 140 E N 2.612 122.869 120.200 0.094 0.000 2.288 140 E HA 0.407 4.755 4.350 -0.004 0.000 0.268 140 E C -2.132 174.515 176.600 0.078 0.000 0.885 140 E CA -1.969 54.474 56.400 0.072 0.000 0.767 140 E CB 0.997 30.727 29.700 0.051 0.000 1.220 140 E HN 0.411 nan 8.360 nan 0.000 0.427 151 V N 1.357 121.286 119.914 0.025 0.000 3.431 151 V HA 0.094 4.211 4.120 -0.004 0.000 0.253 151 V C 0.872 176.970 176.094 0.007 0.000 1.184 151 V CA 1.039 63.348 62.300 0.015 0.000 1.104 151 V CB 0.900 32.729 31.823 0.011 0.000 0.799 151 V HN 0.894 nan 8.190 nan 0.000 0.462 152 T N 2.889 117.447 114.554 0.007 0.000 2.831 152 T HA 0.160 4.508 4.350 -0.004 0.000 0.291 152 T C 0.081 174.772 174.700 -0.016 0.000 0.981 152 T CA 0.626 62.717 62.100 -0.015 0.000 1.174 152 T CB 0.141 69.000 68.868 -0.016 0.000 0.929 152 T HN 0.359 nan 8.240 nan 0.000 0.532 153 R N 1.711 122.185 120.500 -0.042 0.000 2.561 153 R HA 0.637 4.975 4.340 -0.004 0.000 0.297 153 R C -0.918 175.327 176.300 -0.093 0.000 0.969 153 R CA -0.689 55.389 56.100 -0.036 0.000 0.879 153 R CB 1.159 31.453 30.300 -0.011 0.000 1.178 153 R HN 0.681 nan 8.270 nan 0.000 0.445 154 A N 4.119 126.879 122.820 -0.101 0.000 2.310 154 A HA 0.597 4.915 4.320 -0.004 0.000 0.299 154 A C -0.586 177.015 177.584 0.030 0.000 1.147 154 A CA -0.576 51.373 52.037 -0.146 0.000 0.818 154 A CB 0.720 19.528 19.000 -0.320 0.000 1.096 154 A HN 0.816 nan 8.150 nan 0.000 0.495 155 R N 0.589 121.119 120.500 0.051 0.000 2.750 155 R HA 0.436 4.774 4.340 -0.004 0.000 0.281 155 R C -0.849 175.497 176.300 0.078 0.000 0.972 155 R CA -0.990 55.154 56.100 0.073 0.000 0.912 155 R CB 1.837 32.151 30.300 0.023 0.000 1.187 155 R HN 0.669 nan 8.270 nan 0.000 0.464 156 K N 1.712 122.124 120.400 0.019 0.000 2.298 156 K HA 0.294 4.611 4.320 -0.004 0.000 0.280 156 K C -0.683 175.854 176.600 -0.104 0.000 1.032 156 K CA -0.212 55.984 56.287 -0.152 0.000 0.958 156 K CB 0.817 33.234 32.500 -0.138 0.000 0.978 156 K HN 0.445 nan 8.250 nan 0.000 0.472 157 V N 0.927 120.763 119.914 -0.130 0.000 3.181 157 V HA 0.662 4.780 4.120 -0.004 0.000 0.308 157 V C -2.625 173.458 176.094 -0.018 0.000 1.214 157 V CA -2.815 59.469 62.300 -0.027 0.000 1.053 157 V CB 1.350 33.210 31.823 0.062 0.000 1.069 157 V HN 0.647 nan 8.190 nan 0.000 0.441 158 P HA 0.253 nan 4.420 nan 0.000 0.260 158 P C 1.033 178.391 177.300 0.097 0.000 1.172 158 P CA 2.188 65.294 63.100 0.010 0.000 0.760 158 P CB 0.370 32.058 31.700 -0.020 0.000 0.773 159 G N 1.982 110.829 108.800 0.077 0.000 2.234 159 G HA2 -0.108 3.850 3.960 -0.004 0.000 0.260 159 G HA3 -0.108 3.850 3.960 -0.004 0.000 0.260 159 G C 0.552 175.550 174.900 0.163 0.000 0.987 159 G CA 0.428 45.628 45.100 0.166 0.000 0.625 159 G HN 0.983 nan 8.290 nan 0.000 0.532 160 G N -1.506 107.307 108.800 0.022 0.000 2.600 160 G HA2 0.560 4.518 3.960 -0.004 0.000 0.072 160 G HA3 0.560 4.518 3.960 -0.004 0.000 0.072 160 G C -1.160 173.387 174.900 -0.588 0.000 1.051 160 G CA 0.116 45.064 45.100 -0.253 0.000 1.230 160 G HN 0.891 nan 8.290 nan 0.000 0.547 161 Y N -0.315 119.859 120.300 -0.210 0.000 2.534 161 Y HA 0.726 5.274 4.550 -0.004 0.000 0.345 161 Y C -0.025 175.775 175.900 -0.166 0.000 1.031 161 Y CA -0.689 57.323 58.100 -0.147 0.000 1.022 161 Y CB 2.586 40.942 38.460 -0.173 0.000 1.292 161 Y HN 0.518 nan 8.280 nan 0.000 0.459 162 S N 2.518 118.246 115.700 0.047 0.000 2.456 162 S HA 0.739 5.206 4.470 -0.004 0.000 0.316 162 S C -1.568 172.976 174.600 -0.093 0.000 1.089 162 S CA -0.422 57.781 58.200 0.004 0.000 1.101 162 S CB 0.165 63.388 63.200 0.038 0.000 0.995 162 S HN 0.494 nan 8.310 nan 0.000 0.468 163 L N 4.008 125.133 121.223 -0.164 0.000 2.322 163 L HA 0.632 4.970 4.340 -0.004 0.000 0.281 163 L C -0.181 176.602 176.870 -0.145 0.000 1.014 163 L CA 0.028 54.735 54.840 -0.221 0.000 0.815 163 L CB 2.070 43.907 42.059 -0.371 0.000 1.247 163 L HN 0.610 nan 8.230 nan 0.000 0.421 164 S N 1.067 116.697 115.700 -0.115 0.000 2.538 164 S HA 0.966 5.434 4.470 -0.004 0.000 0.288 164 S C -0.159 174.399 174.600 -0.071 0.000 1.108 164 S CA -0.336 57.815 58.200 -0.083 0.000 0.971 164 S CB 1.976 65.142 63.200 -0.057 0.000 1.041 164 S HN 1.051 nan 8.310 nan 0.000 0.483 165 G N 1.181 109.943 108.800 -0.063 0.000 2.369 165 G HA2 0.382 4.340 3.960 -0.004 0.000 0.293 165 G HA3 0.382 4.340 3.960 -0.004 0.000 0.293 165 G C -1.618 173.254 174.900 -0.047 0.000 1.301 165 G CA -0.750 44.322 45.100 -0.047 0.000 0.913 165 G HN 0.709 nan 8.290 nan 0.000 0.540 166 S N 0.266 115.948 115.700 -0.030 0.000 2.571 166 S HA 0.683 5.151 4.470 -0.004 0.000 0.284 166 S C -0.617 173.981 174.600 -0.005 0.000 1.128 166 S CA -0.856 57.329 58.200 -0.026 0.000 0.970 166 S CB 1.776 64.960 63.200 -0.026 0.000 1.039 166 S HN 0.605 nan 8.310 nan 0.000 0.485 167 K N 1.935 122.336 120.400 0.001 0.000 2.123 167 K HA 0.619 4.937 4.320 -0.004 0.000 0.259 167 K C -0.505 176.110 176.600 0.026 0.000 0.960 167 K CA -0.717 55.589 56.287 0.033 0.000 0.872 167 K CB 1.609 34.139 32.500 0.050 0.000 1.079 167 K HN 0.560 nan 8.250 nan 0.000 0.440 168 M N 0.457 120.093 119.600 0.059 0.000 2.644 168 M HA 0.313 4.791 4.480 -0.004 0.000 0.304 168 M C -1.301 175.091 176.300 0.152 0.000 1.215 168 M CA -0.079 55.231 55.300 0.018 0.000 0.871 168 M CB 1.098 33.707 32.600 0.015 0.000 1.740 168 M HN 0.604 nan 8.290 nan 0.000 0.464 169 W N 3.735 125.066 121.300 0.052 0.000 6.111 169 W HA -0.173 4.485 4.660 -0.003 0.000 0.409 169 W C -0.882 175.689 176.519 0.087 0.000 1.586 169 W CA -0.159 57.222 57.345 0.061 0.000 1.027 169 W CB -1.483 28.012 29.460 0.060 0.000 2.784 169 W HN 0.315 nan 8.180 nan 0.000 1.485 170 I N 1.049 121.749 120.570 0.216 0.000 2.297 170 I HA 0.123 4.290 4.170 -0.004 0.000 0.291 170 I C 1.184 177.416 176.117 0.191 0.000 1.033 170 I CA -0.429 60.999 61.300 0.213 0.000 1.253 170 I CB 0.009 38.106 38.000 0.162 0.000 1.396 170 I HN -0.160 nan 8.210 nan 0.000 0.476 171 T N 7.362 122.049 114.554 0.222 0.000 2.902 171 T HA 0.079 4.426 4.350 -0.004 0.000 0.301 171 T C 0.983 175.775 174.700 0.152 0.000 1.012 171 T CA 0.268 62.485 62.100 0.195 0.000 1.151 171 T CB 0.198 69.187 68.868 0.201 0.000 0.946 171 T HN 0.625 nan 8.240 nan 0.000 0.542 172 N N 0.338 119.119 118.700 0.136 0.000 2.967 172 N HA -0.241 4.496 4.740 -0.004 0.000 0.212 172 N C 1.610 177.106 175.510 -0.023 0.000 0.884 172 N CA 1.630 54.725 53.050 0.074 0.000 1.030 172 N CB -1.743 36.764 38.487 0.033 0.000 1.018 172 N HN 0.739 nan 8.380 nan 0.000 0.596 173 S N 0.252 115.957 115.700 0.009 0.000 2.374 173 S HA -0.059 4.409 4.470 -0.004 0.000 0.227 173 S C -0.854 173.766 174.600 0.034 0.000 1.037 173 S CA 1.643 59.844 58.200 0.001 0.000 1.024 173 S CB -1.014 62.253 63.200 0.112 0.000 0.861 173 S HN 0.279 nan 8.310 nan 0.000 0.456 174 P HA 0.147 nan 4.420 nan 0.000 0.230 174 P C 1.258 178.582 177.300 0.039 0.000 1.158 174 P CA 0.732 63.859 63.100 0.045 0.000 0.769 174 P CB -0.260 31.453 31.700 0.020 0.000 0.807 175 I N -6.402 114.169 120.570 0.001 0.000 4.154 175 I HA 0.469 4.637 4.170 -0.004 0.000 0.334 175 I C 0.545 176.589 176.117 -0.121 0.000 1.371 175 I CA -0.669 60.620 61.300 -0.018 0.000 1.110 175 I CB 0.114 38.130 38.000 0.027 0.000 1.085 175 I HN -0.300 nan 8.210 nan 0.000 0.398 176 A N 1.401 124.076 122.820 -0.241 0.000 2.371 176 A HA 0.296 4.613 4.320 -0.004 0.000 0.257 176 A C 0.432 177.789 177.584 -0.379 0.000 1.089 176 A CA -0.197 51.563 52.037 -0.463 0.000 0.794 176 A CB 0.329 18.827 19.000 -0.838 0.000 1.029 176 A HN 0.370 nan 8.150 nan 0.000 0.488 177 D N 0.183 120.384 120.400 -0.331 0.000 2.324 177 D HA 0.114 4.751 4.640 -0.004 0.000 0.212 177 D C -0.125 176.028 176.300 -0.246 0.000 0.984 177 D CA 1.092 54.942 54.000 -0.250 0.000 0.885 177 D CB 0.460 41.050 40.800 -0.349 0.000 0.996 177 D HN 0.235 nan 8.370 nan 0.000 0.505 178 V N 1.528 121.241 119.914 -0.334 0.000 2.487 178 V HA 0.349 4.467 4.120 -0.004 0.000 0.298 178 V C -0.823 175.096 176.094 -0.293 0.000 1.028 178 V CA -0.726 61.463 62.300 -0.186 0.000 0.860 178 V CB 1.636 33.389 31.823 -0.117 0.000 0.991 178 V HN -0.106 nan 8.190 nan 0.000 0.427 179 F N 3.083 122.937 119.950 -0.160 0.000 2.467 179 F HA 0.590 5.114 4.527 -0.004 0.000 0.336 179 F C 0.036 175.728 175.800 -0.179 0.000 1.123 179 F CA -1.124 56.799 58.000 -0.128 0.000 0.964 179 F CB 2.000 40.926 39.000 -0.123 0.000 1.136 179 F HN 0.166 nan 8.300 nan 0.000 0.447 180 V N 5.045 124.953 119.914 -0.009 0.000 2.304 180 V HA 0.337 4.455 4.120 -0.004 0.000 0.269 180 V C -0.197 175.677 176.094 -0.365 0.000 1.036 180 V CA -0.554 61.634 62.300 -0.188 0.000 0.840 180 V CB 0.940 32.715 31.823 -0.079 0.000 1.036 180 V HN 0.528 nan 8.190 nan 0.000 0.466 181 V N 4.253 123.912 119.914 -0.425 0.000 2.581 181 V HA 0.515 4.632 4.120 -0.004 0.000 0.303 181 V C -0.848 174.925 176.094 -0.535 0.000 1.041 181 V CA -0.821 61.255 62.300 -0.374 0.000 0.907 181 V CB 2.123 33.851 31.823 -0.159 0.000 0.994 181 V HN 0.882 nan 8.190 nan 0.000 0.442 182 W N 2.929 124.191 121.300 -0.063 0.000 2.376 182 W HA 0.780 5.438 4.660 -0.003 0.000 0.312 182 W C 0.022 176.556 176.519 0.025 0.000 1.060 182 W CA -0.278 57.056 57.345 -0.019 0.000 1.221 182 W CB 1.693 31.086 29.460 -0.111 0.000 1.281 182 W HN 0.703 nan 8.180 nan 0.000 0.456 183 A N 3.116 126.124 122.820 0.314 0.000 2.515 183 A HA 0.650 4.967 4.320 -0.004 0.000 0.298 183 A C -0.885 176.835 177.584 0.227 0.000 1.059 183 A CA -1.211 50.937 52.037 0.185 0.000 0.698 183 A CB 1.278 20.273 19.000 -0.008 0.000 1.289 183 A HN 0.544 nan 8.150 nan 0.000 0.404 184 K N 0.760 121.237 120.400 0.128 0.000 2.322 184 K HA 0.391 4.709 4.320 -0.004 0.000 0.283 184 K C -1.183 175.485 176.600 0.114 0.000 1.042 184 K CA -0.177 56.175 56.287 0.108 0.000 0.958 184 K CB 0.997 33.537 32.500 0.066 0.000 0.984 184 K HN 0.461 nan 8.250 nan 0.000 0.473 185 L N 2.854 124.153 121.223 0.126 0.000 2.349 185 L HA 0.341 4.679 4.340 -0.004 0.000 0.278 185 L C -0.823 176.105 176.870 0.097 0.000 0.996 185 L CA -0.309 54.614 54.840 0.138 0.000 0.825 185 L CB 1.454 43.636 42.059 0.205 0.000 1.243 185 L HN 0.566 nan 8.230 nan 0.000 0.412 192 E N 1.997 122.218 120.200 0.034 0.000 2.263 192 E HA 0.507 4.854 4.350 -0.004 0.000 0.264 192 E C 0.113 176.742 176.600 0.049 0.000 0.923 192 E CA -1.224 55.192 56.400 0.026 0.000 0.802 192 E CB 2.260 31.964 29.700 0.007 0.000 1.228 192 E HN 0.351 nan 8.360 nan 0.000 0.417 193 I N 2.925 123.524 120.570 0.047 0.000 2.533 193 I HA 0.047 4.215 4.170 -0.004 0.000 0.284 193 I C 0.302 176.481 176.117 0.103 0.000 1.109 193 I CA 0.352 61.711 61.300 0.098 0.000 1.412 193 I CB 0.037 38.080 38.000 0.073 0.000 1.396 193 I HN 0.149 nan 8.210 nan 0.000 0.543 194 R N 4.543 125.125 120.500 0.136 0.000 2.837 194 R HA 0.647 4.984 4.340 -0.004 0.000 0.271 194 R C -0.355 175.837 176.300 -0.180 0.000 0.993 194 R CA -1.011 55.036 56.100 -0.088 0.000 0.931 194 R CB 1.759 31.844 30.300 -0.358 0.000 1.206 194 R HN 0.694 nan 8.270 nan 0.000 0.474 195 G N 0.905 109.352 108.800 -0.588 0.000 2.388 195 G HA2 0.684 4.642 3.960 -0.004 0.000 0.330 195 G HA3 0.684 4.642 3.960 -0.004 0.000 0.330 195 G C -1.232 173.010 174.900 -1.097 0.000 1.142 195 G CA -0.318 44.148 45.100 -1.057 0.000 0.908 195 G HN 0.252 nan 8.290 nan 0.000 0.473 196 F N 0.842 120.433 119.950 -0.597 0.000 2.547 196 F HA 0.438 4.963 4.527 -0.004 0.000 0.316 196 F C 0.216 175.776 175.800 -0.400 0.000 1.121 196 F CA -0.820 56.917 58.000 -0.440 0.000 0.911 196 F CB 2.321 41.085 39.000 -0.394 0.000 1.179 196 F HN 0.205 nan 8.300 nan 0.000 0.443 197 I N 4.906 125.362 120.570 -0.190 0.000 2.337 197 I HA 0.308 4.476 4.170 -0.004 0.000 0.291 197 I C -0.721 175.301 176.117 -0.158 0.000 1.046 197 I CA -0.253 60.898 61.300 -0.250 0.000 1.324 197 I CB 0.536 38.261 38.000 -0.458 0.000 1.409 197 I HN 0.378 nan 8.210 nan 0.000 0.494 198 L N 6.606 127.766 121.223 -0.105 0.000 2.303 198 L HA 0.550 4.888 4.340 -0.004 0.000 0.266 198 L C -0.149 176.731 176.870 0.016 0.000 1.011 198 L CA -0.489 54.297 54.840 -0.089 0.000 0.818 198 L CB 1.485 43.426 42.059 -0.197 0.000 1.326 198 L HN 0.499 nan 8.230 nan 0.000 0.435 199 E N 0.076 120.263 120.200 -0.023 0.000 2.277 199 E HA 0.329 4.677 4.350 -0.004 0.000 0.266 199 E C -1.162 175.441 176.600 0.004 0.000 0.901 199 E CA -1.113 55.304 56.400 0.029 0.000 0.782 199 E CB 2.062 31.736 29.700 -0.044 0.000 1.228 199 E HN 0.294 nan 8.360 nan 0.000 0.424 200 K N 0.609 121.101 120.400 0.153 0.000 2.447 200 K HA 0.101 4.419 4.320 -0.004 0.000 0.281 200 K C 0.490 177.087 176.600 -0.005 0.000 1.031 200 K CA 1.218 57.573 56.287 0.113 0.000 1.019 200 K CB 0.006 32.601 32.500 0.158 0.000 0.918 200 K HN 0.781 nan 8.250 nan 0.000 0.476 201 G N 2.801 111.580 108.800 -0.036 0.000 2.184 201 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.206 201 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.206 201 G C 0.088 174.966 174.900 -0.037 0.000 0.995 201 G CA -0.122 44.962 45.100 -0.027 0.000 0.651 201 G HN 0.760 nan 8.290 nan 0.000 0.511 202 C N 3.114 122.372 119.300 -0.071 0.000 2.627 202 C HA 0.549 5.007 4.460 -0.004 0.000 0.404 202 C C 1.139 176.088 174.990 -0.068 0.000 1.340 202 C CA -0.679 58.302 59.018 -0.062 0.000 1.758 202 C CB -0.729 26.943 27.740 -0.114 0.000 2.501 202 C HN 0.397 nan 8.230 nan 0.000 0.588 203 K N 4.836 125.221 120.400 -0.025 0.000 2.379 203 K HA 0.411 4.729 4.320 -0.004 0.000 0.284 203 K C 1.187 177.764 176.600 -0.039 0.000 1.044 203 K CA 0.846 57.114 56.287 -0.031 0.000 0.974 203 K CB 0.532 33.021 32.500 -0.018 0.000 0.962 203 K HN 1.181 nan 8.250 nan 0.000 0.474 204 G N 2.023 110.786 108.800 -0.060 0.000 2.218 204 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.216 204 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.216 204 G C -0.490 174.341 174.900 -0.114 0.000 0.994 204 G CA -0.285 44.772 45.100 -0.072 0.000 0.637 204 G HN 0.488 nan 8.290 nan 0.000 0.505 205 L N 1.897 123.029 121.223 -0.152 0.000 2.287 205 L HA 0.874 5.211 4.340 -0.004 0.000 0.287 205 L C -0.089 176.664 176.870 -0.194 0.000 1.022 205 L CA -0.202 54.499 54.840 -0.233 0.000 0.814 205 L CB 2.036 43.867 42.059 -0.380 0.000 1.217 205 L HN 0.379 nan 8.230 nan 0.000 0.420 206 S N 4.101 119.704 115.700 -0.162 0.000 2.532 206 S HA 0.860 5.328 4.470 -0.004 0.000 0.299 206 S C -0.525 174.032 174.600 -0.072 0.000 1.105 206 S CA -0.117 58.023 58.200 -0.100 0.000 1.018 206 S CB 1.541 64.699 63.200 -0.071 0.000 1.021 206 S HN 1.005 nan 8.310 nan 0.000 0.483 207 A N 5.866 128.680 122.820 -0.010 0.000 3.047 207 A HA 0.583 4.900 4.320 -0.004 0.000 0.337 207 A C -2.693 174.901 177.584 0.017 0.000 1.143 207 A CA -1.438 50.633 52.037 0.056 0.000 0.905 207 A CB 0.028 19.161 19.000 0.221 0.000 1.088 207 A HN 0.648 nan 8.150 nan 0.000 0.488 208 P HA 0.394 nan 4.420 nan 0.000 0.278 208 P C 0.095 177.333 177.300 -0.102 0.000 1.238 208 P CA 0.041 63.109 63.100 -0.055 0.000 0.794 208 P CB 1.312 32.973 31.700 -0.066 0.000 0.955 209 A N 3.467 126.206 122.820 -0.135 0.000 2.371 209 A HA 0.456 4.774 4.320 -0.004 0.000 0.257 209 A C 0.204 177.549 177.584 -0.400 0.000 1.089 209 A CA -0.459 51.429 52.037 -0.249 0.000 0.794 209 A CB -0.335 18.498 19.000 -0.277 0.000 1.029 209 A HN 0.510 nan 8.150 nan 0.000 0.488 210 I N 2.868 123.180 120.570 -0.431 0.000 2.362 210 I HA 0.316 4.483 4.170 -0.004 0.000 0.289 210 I C -0.187 175.699 176.117 -0.385 0.000 0.994 210 I CA -0.418 60.621 61.300 -0.436 0.000 1.158 210 I CB 1.124 38.814 38.000 -0.517 0.000 1.315 210 I HN 0.666 nan 8.210 nan 0.000 0.451 211 H N 3.692 122.741 119.070 -0.036 0.000 2.630 211 H HA 0.488 5.042 4.556 -0.004 0.000 0.343 211 H C 0.840 176.185 175.328 0.027 0.000 1.232 211 H CA -0.545 55.505 56.048 0.003 0.000 1.294 211 H CB 1.714 31.476 29.762 -0.000 0.000 1.746 211 H HN 0.803 nan 8.280 nan 0.000 0.593 212 G N 0.996 109.900 108.800 0.174 0.000 2.149 212 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.235 212 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.235 212 G C 0.018 174.978 174.900 0.100 0.000 1.018 212 G CA -0.099 45.062 45.100 0.103 0.000 0.728 212 G HN 0.457 nan 8.290 nan 0.000 0.508 213 K N -0.551 119.911 120.400 0.102 0.000 2.319 213 K HA 0.443 4.761 4.320 -0.004 0.000 0.265 213 K C 1.460 178.058 176.600 -0.003 0.000 1.000 213 K CA -0.126 56.220 56.287 0.099 0.000 0.943 213 K CB 1.579 34.151 32.500 0.121 0.000 0.950 213 K HN 0.008 nan 8.250 nan 0.000 0.485 214 V N 1.089 121.007 119.914 0.006 0.000 2.426 214 V HA -0.001 4.117 4.120 -0.004 0.000 0.242 214 V C 1.051 177.162 176.094 0.029 0.000 1.036 214 V CA 1.527 63.829 62.300 0.004 0.000 1.044 214 V CB 0.118 31.955 31.823 0.024 0.000 0.688 214 V HN 0.944 nan 8.190 nan 0.000 0.462 215 G N -1.695 107.130 108.800 0.041 0.000 2.644 215 G HA2 0.536 4.493 3.960 -0.004 0.000 0.307 215 G HA3 0.536 4.493 3.960 -0.004 0.000 0.307 215 G C -0.210 174.737 174.900 0.078 0.000 1.250 215 G CA -0.765 44.410 45.100 0.126 0.000 0.996 215 G HN 0.273 nan 8.290 nan 0.000 0.489 216 L N -1.021 120.296 121.223 0.157 0.000 3.737 216 L HA -0.228 4.110 4.340 -0.004 0.000 0.418 216 L C 1.999 178.882 176.870 0.021 0.000 1.216 216 L CA 0.078 54.972 54.840 0.090 0.000 0.915 216 L CB -1.001 41.093 42.059 0.057 0.000 1.834 216 L HN 0.659 nan 8.230 nan 0.000 0.943 217 R N 0.405 120.848 120.500 -0.095 0.000 2.237 217 R HA -0.015 4.323 4.340 -0.004 0.000 0.219 217 R C 2.138 178.355 176.300 -0.139 0.000 1.080 217 R CA 1.169 57.097 56.100 -0.286 0.000 0.995 217 R CB -0.044 29.732 30.300 -0.874 0.000 0.875 217 R HN 0.602 nan 8.270 nan 0.000 0.462 218 A N 0.824 123.603 122.820 -0.069 0.000 2.208 218 A HA 0.008 4.326 4.320 -0.004 0.000 0.209 218 A C 0.816 178.370 177.584 -0.050 0.000 1.161 218 A CA 0.308 52.277 52.037 -0.113 0.000 0.782 218 A CB 0.071 18.825 19.000 -0.410 0.000 0.816 218 A HN 0.275 nan 8.150 nan 0.000 0.477 219 S N -0.901 114.801 115.700 0.004 0.000 2.537 219 S HA 0.704 5.171 4.470 -0.004 0.000 0.301 219 S C -0.442 174.227 174.600 0.114 0.000 1.092 219 S CA -0.744 57.508 58.200 0.087 0.000 1.048 219 S CB 1.385 64.646 63.200 0.102 0.000 1.053 219 S HN 0.339 nan 8.310 nan 0.000 0.501 220 I N 1.922 122.580 120.570 0.146 0.000 2.385 220 I HA 0.518 4.686 4.170 -0.004 0.000 0.294 220 I C -0.703 175.491 176.117 0.128 0.000 0.988 220 I CA 0.069 61.447 61.300 0.131 0.000 1.265 220 I CB 1.601 39.678 38.000 0.128 0.000 1.388 220 I HN 0.799 nan 8.210 nan 0.000 0.480 221 T N 4.984 119.597 114.554 0.099 0.000 2.907 221 T HA 0.802 5.150 4.350 -0.004 0.000 0.292 221 T C -0.211 174.465 174.700 -0.040 0.000 1.043 221 T CA -0.567 61.592 62.100 0.098 0.000 1.003 221 T CB 1.820 70.843 68.868 0.257 0.000 1.084 221 T HN 0.879 nan 8.240 nan 0.000 0.483 222 G N 0.725 109.493 108.800 -0.054 0.000 2.731 222 G HA2 0.647 4.605 3.960 -0.004 0.000 0.309 222 G HA3 0.647 4.605 3.960 -0.004 0.000 0.309 222 G C -1.576 173.249 174.900 -0.125 0.000 1.273 222 G CA -0.782 44.234 45.100 -0.140 0.000 0.798 222 G HN 0.621 nan 8.290 nan 0.000 0.509 223 E N -1.079 119.055 120.200 -0.110 0.000 2.254 223 E HA 0.629 4.977 4.350 -0.004 0.000 0.258 223 E C -0.866 175.738 176.600 0.006 0.000 1.033 223 E CA -0.623 55.735 56.400 -0.071 0.000 0.893 223 E CB 2.394 32.034 29.700 -0.100 0.000 1.204 223 E HN 0.245 nan 8.360 nan 0.000 0.425 224 I N 1.541 122.117 120.570 0.010 0.000 2.439 224 I HA 0.215 4.383 4.170 -0.004 0.000 0.283 224 I C -1.086 175.003 176.117 -0.046 0.000 1.023 224 I CA -0.785 60.518 61.300 0.005 0.000 1.100 224 I CB 1.676 39.703 38.000 0.045 0.000 1.238 224 I HN 0.127 nan 8.210 nan 0.000 0.445 225 V N 7.565 127.436 119.914 -0.072 0.000 2.370 225 V HA 0.444 4.562 4.120 -0.004 0.000 0.283 225 V C -0.092 175.939 176.094 -0.105 0.000 1.023 225 V CA -0.451 61.803 62.300 -0.077 0.000 0.857 225 V CB 1.645 33.428 31.823 -0.067 0.000 0.985 225 V HN 0.467 nan 8.190 nan 0.000 0.443 226 L N 4.598 125.761 121.223 -0.101 0.000 2.319 226 L HA 0.600 4.938 4.340 -0.004 0.000 0.281 226 L C -0.779 176.036 176.870 -0.091 0.000 1.005 226 L CA -0.279 54.490 54.840 -0.119 0.000 0.828 226 L CB 1.749 43.724 42.059 -0.141 0.000 1.227 226 L HN 0.616 nan 8.230 nan 0.000 0.415 227 D N 4.156 124.505 120.400 -0.084 0.000 2.375 227 D HA 0.196 4.834 4.640 -0.004 0.000 0.259 227 D C -0.186 176.081 176.300 -0.055 0.000 1.235 227 D CA -0.295 53.667 54.000 -0.062 0.000 0.924 227 D CB 0.628 41.397 40.800 -0.053 0.000 1.143 227 D HN 0.571 nan 8.370 nan 0.000 0.529 228 E N 1.094 121.263 120.200 -0.052 0.000 2.297 228 E HA -0.208 4.140 4.350 -0.004 0.000 0.228 228 E C -0.593 175.995 176.600 -0.019 0.000 1.213 228 E CA 0.610 56.991 56.400 -0.031 0.000 0.712 228 E CB -1.314 28.376 29.700 -0.017 0.000 1.202 228 E HN 0.527 nan 8.360 nan 0.000 0.376 229 A N 1.144 123.929 122.820 -0.059 0.000 2.404 229 A HA 0.354 4.672 4.320 -0.004 0.000 0.273 229 A C -0.140 177.437 177.584 -0.012 0.000 1.144 229 A CA -0.239 51.762 52.037 -0.059 0.000 0.806 229 A CB 0.085 19.000 19.000 -0.142 0.000 1.080 229 A HN 0.316 nan 8.150 nan 0.000 0.509 230 F N 3.981 123.878 119.950 -0.088 0.000 2.467 230 F HA 0.443 4.968 4.527 -0.004 0.000 0.362 230 F C -0.185 175.591 175.800 -0.040 0.000 1.090 230 F CA 0.001 57.969 58.000 -0.054 0.000 1.202 230 F CB 0.831 39.808 39.000 -0.039 0.000 1.113 230 F HN 0.282 nan 8.300 nan 0.000 0.541 231 V N 8.359 127.811 119.914 -0.769 0.000 2.407 231 V HA 0.332 4.450 4.120 -0.004 0.000 0.291 231 V C -2.203 173.383 176.094 -0.846 0.000 1.018 231 V CA -2.074 59.870 62.300 -0.593 0.000 0.842 231 V CB 1.449 33.123 31.823 -0.247 0.000 0.996 231 V HN 0.648 nan 8.190 nan 0.000 0.426 232 P HA 0.056 nan 4.420 nan 0.000 0.267 232 P C 0.775 178.060 177.300 -0.026 0.000 1.200 232 P CA 0.081 63.006 63.100 -0.292 0.000 0.772 232 P CB 0.949 32.636 31.700 -0.022 0.000 0.855 233 E N 3.107 123.348 120.200 0.068 0.000 2.118 233 E HA -0.259 4.088 4.350 -0.004 0.000 0.195 233 E C 1.392 178.063 176.600 0.118 0.000 0.992 233 E CA 1.520 58.028 56.400 0.180 0.000 0.804 233 E CB -0.512 29.252 29.700 0.107 0.000 0.741 233 E HN 0.491 nan 8.360 nan 0.000 0.458 234 E N -0.241 120.004 120.200 0.076 0.000 2.510 234 E HA -0.163 4.185 4.350 -0.004 0.000 0.202 234 E C 0.357 176.986 176.600 0.048 0.000 1.072 234 E CA 0.695 57.132 56.400 0.061 0.000 0.883 234 E CB -0.172 29.572 29.700 0.073 0.000 0.818 234 E HN 0.212 nan 8.360 nan 0.000 0.548 235 N N 0.382 119.097 118.700 0.025 0.000 2.171 235 N HA 0.226 4.963 4.740 -0.004 0.000 0.212 235 N C -0.081 175.361 175.510 -0.113 0.000 1.184 235 N CA -0.238 52.801 53.050 -0.018 0.000 0.888 235 N CB 0.878 39.356 38.487 -0.014 0.000 1.038 235 N HN 0.243 nan 8.380 nan 0.000 0.517 236 I N 1.456 121.928 120.570 -0.163 0.000 2.474 236 I HA 0.128 4.296 4.170 -0.004 0.000 0.287 236 I C -0.269 175.636 176.117 -0.355 0.000 1.048 236 I CA -0.579 60.463 61.300 -0.430 0.000 1.383 236 I CB 0.890 38.553 38.000 -0.561 0.000 1.412 236 I HN -0.138 nan 8.210 nan 0.000 0.531 237 L N 10.108 131.072 121.223 -0.431 0.000 2.530 237 L HA 0.142 4.480 4.340 -0.004 0.000 0.273 237 L C -1.312 175.397 176.870 -0.269 0.000 1.141 237 L CA -1.112 53.571 54.840 -0.262 0.000 0.905 237 L CB 0.163 42.105 42.059 -0.194 0.000 1.202 237 L HN 0.558 nan 8.230 nan 0.000 0.473 238 P HA -0.120 nan 4.420 nan 0.000 0.222 238 P C 0.546 177.614 177.300 -0.388 0.000 1.153 238 P CA 1.298 64.153 63.100 -0.409 0.000 0.798 238 P CB 0.144 31.492 31.700 -0.587 0.000 0.796 239 H N -1.403 117.674 119.070 0.010 0.000 2.503 239 H HA 0.481 5.034 4.556 -0.004 0.000 0.296 239 H C -0.217 175.126 175.328 0.025 0.000 1.097 239 H CA -0.506 55.571 56.048 0.048 0.000 1.055 239 H CB 0.354 30.175 29.762 0.099 0.000 1.580 239 H HN -0.104 nan 8.280 nan 0.000 0.546 240 V N 0.805 120.685 119.914 -0.057 0.000 3.077 240 V HA 0.386 4.504 4.120 -0.004 0.000 0.299 240 V C -1.753 174.228 176.094 -0.188 0.000 1.276 240 V CA -0.794 61.353 62.300 -0.255 0.000 0.993 240 V CB 2.438 33.719 31.823 -0.904 0.000 1.076 240 V HN 0.282 nan 8.190 nan 0.000 0.434 241 K N 3.523 123.831 120.400 -0.154 0.000 2.508 241 K HA 0.840 5.158 4.320 -0.004 0.000 0.260 241 K C -0.041 176.503 176.600 -0.094 0.000 0.949 241 K CA -0.202 56.026 56.287 -0.098 0.000 0.834 241 K CB 2.099 34.561 32.500 -0.064 0.000 1.365 241 K HN 1.625 nan 8.250 nan 0.000 0.437 242 G N 0.578 109.341 108.800 -0.061 0.000 2.741 242 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.222 242 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.222 242 G C 0.522 175.358 174.900 -0.106 0.000 1.364 242 G CA -0.238 44.824 45.100 -0.064 0.000 0.866 242 G HN 0.544 nan 8.290 nan 0.000 0.555 243 L N -0.021 121.148 121.223 -0.091 0.000 2.197 243 L HA -0.161 4.176 4.340 -0.004 0.000 0.215 243 L C 3.112 179.928 176.870 -0.089 0.000 1.095 243 L CA 2.203 56.988 54.840 -0.092 0.000 0.764 243 L CB -0.377 41.640 42.059 -0.071 0.000 0.897 243 L HN 0.693 nan 8.230 nan 0.000 0.436 244 R N 0.242 120.680 120.500 -0.103 0.000 2.117 244 R HA -0.172 4.166 4.340 -0.004 0.000 0.243 244 R C 2.208 178.452 176.300 -0.094 0.000 1.143 244 R CA 1.534 57.598 56.100 -0.060 0.000 0.968 244 R CB -0.450 29.803 30.300 -0.077 0.000 0.863 244 R HN 0.419 nan 8.270 nan 0.000 0.444 245 G N 1.291 109.892 108.800 -0.333 0.000 2.552 245 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.216 245 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.216 245 G C -0.947 173.680 174.900 -0.456 0.000 1.240 245 G CA 0.712 45.506 45.100 -0.510 0.000 0.796 245 G HN 0.384 nan 8.290 nan 0.000 0.568 246 P HA -0.079 nan 4.420 nan 0.000 0.217 246 P C 1.656 178.919 177.300 -0.062 0.000 1.150 246 P CA 0.713 63.446 63.100 -0.611 0.000 0.832 246 P CB -0.147 31.123 31.700 -0.716 0.000 0.787 247 F N 1.129 121.004 119.950 -0.125 0.000 2.186 247 F HA -0.146 4.378 4.527 -0.004 0.000 0.299 247 F C 2.091 177.924 175.800 0.055 0.000 1.090 247 F CA 1.741 59.732 58.000 -0.016 0.000 1.307 247 F CB -0.849 38.138 39.000 -0.021 0.000 1.019 247 F HN -0.135 nan 8.300 nan 0.000 0.489 248 T N -0.322 114.430 114.554 0.329 0.000 2.720 248 T HA -0.244 4.103 4.350 -0.004 0.000 0.268 248 T C 2.124 176.922 174.700 0.164 0.000 1.037 248 T CA 1.573 63.857 62.100 0.306 0.000 1.144 248 T CB -1.005 68.150 68.868 0.478 0.000 0.864 248 T HN 0.406 nan 8.240 nan 0.000 0.444 249 C N 1.054 120.458 119.300 0.172 0.000 2.436 249 C HA 0.028 4.486 4.460 -0.004 0.000 0.277 249 C C 2.726 177.661 174.990 -0.092 0.000 1.241 249 C CA 0.381 59.441 59.018 0.070 0.000 1.721 249 C CB -1.452 26.369 27.740 0.134 0.000 2.043 249 C HN 0.508 nan 8.230 nan 0.000 0.472 250 L N 1.160 122.284 121.223 -0.164 0.000 2.083 250 L HA -0.147 4.190 4.340 -0.004 0.000 0.209 250 L C 2.435 179.172 176.870 -0.222 0.000 1.083 250 L CA 1.776 56.482 54.840 -0.223 0.000 0.752 250 L CB -0.825 41.085 42.059 -0.249 0.000 0.899 250 L HN 0.433 nan 8.230 nan 0.000 0.433 251 N N -0.446 118.063 118.700 -0.318 0.000 2.149 251 N HA -0.224 4.514 4.740 -0.004 0.000 0.188 251 N C 2.032 177.542 175.510 -0.001 0.000 1.019 251 N CA 1.631 54.555 53.050 -0.210 0.000 0.857 251 N CB -0.038 38.366 38.487 -0.139 0.000 0.997 251 N HN 0.182 nan 8.380 nan 0.000 0.426 252 S N -0.872 114.862 115.700 0.057 0.000 2.371 252 S HA 0.045 4.513 4.470 -0.004 0.000 0.224 252 S C 1.985 176.752 174.600 0.279 0.000 1.029 252 S CA 1.136 59.459 58.200 0.204 0.000 0.978 252 S CB -0.641 62.683 63.200 0.207 0.000 0.833 252 S HN 0.467 nan 8.310 nan 0.000 0.466 253 A N 1.892 124.792 122.820 0.134 0.000 1.902 253 A HA -0.068 4.250 4.320 -0.004 0.000 0.217 253 A C 2.240 179.873 177.584 0.081 0.000 1.181 253 A CA 1.512 53.619 52.037 0.118 0.000 0.623 253 A CB -0.704 18.292 19.000 -0.006 0.000 0.818 253 A HN 0.639 nan 8.150 nan 0.000 0.443 254 R N -2.082 118.442 120.500 0.040 0.000 2.091 254 R HA -0.196 4.141 4.340 -0.004 0.000 0.238 254 R C 2.153 178.469 176.300 0.026 0.000 1.136 254 R CA 1.804 57.909 56.100 0.008 0.000 0.959 254 R CB -0.613 29.672 30.300 -0.024 0.000 0.856 254 R HN 0.747 nan 8.270 nan 0.000 0.437 255 Y N 0.794 121.088 120.300 -0.009 0.000 2.128 255 Y HA -0.187 4.361 4.550 -0.004 0.000 0.284 255 Y C 2.344 178.249 175.900 0.009 0.000 1.154 255 Y CA 1.777 59.890 58.100 0.021 0.000 1.149 255 Y CB -0.606 37.891 38.460 0.061 0.000 0.976 255 Y HN 0.056 nan 8.280 nan 0.000 0.505 256 G N 0.403 109.070 108.800 -0.221 0.000 2.422 256 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.218 256 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.218 256 G C 1.647 176.398 174.900 -0.249 0.000 1.146 256 G CA 1.282 46.057 45.100 -0.542 0.000 0.769 256 G HN 0.522 nan 8.290 nan 0.000 0.547 257 I N 1.433 121.929 120.570 -0.123 0.000 2.286 257 I HA -0.160 4.008 4.170 -0.004 0.000 0.248 257 I C 3.272 179.331 176.117 -0.097 0.000 1.115 257 I CA 0.849 62.105 61.300 -0.073 0.000 1.392 257 I CB -0.200 37.778 38.000 -0.037 0.000 1.065 257 I HN 0.231 nan 8.210 nan 0.000 0.418 258 A N 0.378 123.110 122.820 -0.146 0.000 1.908 258 A HA -0.244 4.074 4.320 -0.004 0.000 0.218 258 A C 1.993 179.437 177.584 -0.233 0.000 1.181 258 A CA 1.715 53.631 52.037 -0.203 0.000 0.627 258 A CB -1.095 17.757 19.000 -0.247 0.000 0.818 258 A HN 0.538 nan 8.150 nan 0.000 0.445 259 W N -0.434 120.650 121.300 -0.360 0.000 2.409 259 W HA 0.097 4.755 4.660 -0.003 0.000 0.299 259 W C 2.600 179.005 176.519 -0.190 0.000 1.203 259 W CA 1.171 58.345 57.345 -0.285 0.000 1.298 259 W CB -0.783 28.461 29.460 -0.360 0.000 1.127 259 W HN 0.361 nan 8.180 nan 0.000 0.528 260 G N 0.270 109.108 108.800 0.062 0.000 2.446 260 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.217 260 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.217 260 G C 1.655 176.562 174.900 0.011 0.000 1.168 260 G CA 1.657 46.776 45.100 0.031 0.000 0.771 260 G HN 0.310 nan 8.290 nan 0.000 0.551 261 A N 0.285 123.091 122.820 -0.025 0.000 2.019 261 A HA 0.149 4.466 4.320 -0.004 0.000 0.219 261 A C 2.397 179.946 177.584 -0.058 0.000 1.164 261 A CA 1.142 53.155 52.037 -0.040 0.000 0.644 261 A CB -0.299 18.666 19.000 -0.058 0.000 0.805 261 A HN 0.377 nan 8.150 nan 0.000 0.449 262 L N -0.945 120.238 121.223 -0.067 0.000 2.217 262 L HA -0.057 4.281 4.340 -0.004 0.000 0.211 262 L C 2.724 179.573 176.870 -0.036 0.000 1.107 262 L CA 0.775 55.571 54.840 -0.074 0.000 0.783 262 L CB -0.592 41.397 42.059 -0.117 0.000 0.919 262 L HN 0.474 nan 8.230 nan 0.000 0.442 263 G N -0.258 108.541 108.800 -0.001 0.000 2.402 263 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.216 263 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.216 263 G C 1.787 176.641 174.900 -0.076 0.000 1.162 263 G CA 0.737 45.839 45.100 0.004 0.000 0.777 263 G HN 0.435 nan 8.290 nan 0.000 0.539 264 A N 1.165 123.926 122.820 -0.099 0.000 1.930 264 A HA 0.316 4.634 4.320 -0.004 0.000 0.217 264 A C 2.802 180.191 177.584 -0.325 0.000 1.175 264 A CA 2.098 53.970 52.037 -0.275 0.000 0.627 264 A CB -0.740 18.203 19.000 -0.095 0.000 0.815 264 A HN 0.728 nan 8.150 nan 0.000 0.443 265 A N -0.103 122.620 122.820 -0.163 0.000 1.883 265 A HA -0.208 4.110 4.320 -0.004 0.000 0.217 265 A C 1.920 179.459 177.584 -0.074 0.000 1.186 265 A CA 1.766 53.735 52.037 -0.113 0.000 0.624 265 A CB -0.597 18.352 19.000 -0.085 0.000 0.822 265 A HN 0.627 nan 8.150 nan 0.000 0.444 266 E N -0.171 119.982 120.200 -0.079 0.000 2.085 266 E HA -0.142 4.206 4.350 -0.004 0.000 0.194 266 E C 2.367 178.737 176.600 -0.385 0.000 0.994 266 E CA 1.398 57.713 56.400 -0.143 0.000 0.801 266 E CB -0.154 29.458 29.700 -0.146 0.000 0.743 266 E HN 0.604 nan 8.360 nan 0.000 0.453 267 S N 0.302 115.829 115.700 -0.289 0.000 2.359 267 S HA -0.196 4.272 4.470 -0.004 0.000 0.224 267 S C 2.199 176.701 174.600 -0.164 0.000 1.035 267 S CA 1.097 59.159 58.200 -0.229 0.000 1.018 267 S CB -0.381 62.656 63.200 -0.272 0.000 0.876 267 S HN 0.411 nan 8.310 nan 0.000 0.448 268 C N 0.316 119.496 119.300 -0.200 0.000 2.413 268 C HA -0.113 4.345 4.460 -0.004 0.000 0.276 268 C C 2.294 177.319 174.990 0.058 0.000 1.248 268 C CA 0.417 59.391 59.018 -0.072 0.000 1.742 268 C CB -1.489 26.201 27.740 -0.083 0.000 2.017 268 C HN 0.861 nan 8.230 nan 0.000 0.481 269 W N 1.459 122.682 121.300 -0.127 0.000 2.355 269 W HA -0.126 4.532 4.660 -0.003 0.000 0.309 269 W C 2.422 178.996 176.519 0.092 0.000 1.206 269 W CA 1.818 59.139 57.345 -0.040 0.000 1.284 269 W CB -1.256 28.171 29.460 -0.055 0.000 1.145 269 W HN 0.538 nan 8.180 nan 0.000 0.502 270 H N -0.622 118.348 119.070 -0.166 0.000 2.352 270 H HA -0.176 4.378 4.556 -0.004 0.000 0.299 270 H C 2.297 177.566 175.328 -0.098 0.000 1.097 270 H CA 1.835 57.739 56.048 -0.240 0.000 1.311 270 H CB -0.267 29.400 29.762 -0.158 0.000 1.377 270 H HN 0.154 nan 8.280 nan 0.000 0.504 271 I N 0.723 121.338 120.570 0.074 0.000 2.179 271 I HA -0.258 3.910 4.170 -0.004 0.000 0.242 271 I C 2.813 178.959 176.117 0.049 0.000 1.088 271 I CA 0.873 62.201 61.300 0.046 0.000 1.357 271 I CB -0.275 37.730 38.000 0.008 0.000 1.051 271 I HN 0.297 nan 8.210 nan 0.000 0.409 272 A N 0.725 123.573 122.820 0.047 0.000 1.902 272 A HA -0.260 4.058 4.320 -0.004 0.000 0.217 272 A C 2.451 180.105 177.584 0.117 0.000 1.181 272 A CA 1.910 53.991 52.037 0.074 0.000 0.623 272 A CB -0.686 18.369 19.000 0.092 0.000 0.818 272 A HN 0.377 nan 8.150 nan 0.000 0.443 273 R N -0.923 119.619 120.500 0.070 0.000 2.073 273 R HA -0.224 4.114 4.340 -0.004 0.000 0.234 273 R C 2.377 178.658 176.300 -0.032 0.000 1.134 273 R CA 2.001 58.094 56.100 -0.012 0.000 0.952 273 R CB -0.344 29.847 30.300 -0.182 0.000 0.850 273 R HN 0.491 nan 8.270 nan 0.000 0.433 274 Q N -0.258 119.532 119.800 -0.018 0.000 2.096 274 Q HA -0.228 4.110 4.340 -0.004 0.000 0.204 274 Q C 1.764 177.786 176.000 0.038 0.000 0.982 274 Q CA 2.028 57.827 55.803 -0.006 0.000 0.850 274 Q CB -0.589 28.157 28.738 0.013 0.000 0.901 274 Q HN 0.546 nan 8.270 nan 0.000 0.422 275 Y N -0.072 120.204 120.300 -0.039 0.000 2.145 275 Y HA -0.197 4.350 4.550 -0.004 0.000 0.286 275 Y C 1.928 177.813 175.900 -0.025 0.000 1.145 275 Y CA 1.957 60.039 58.100 -0.031 0.000 1.148 275 Y CB -0.232 38.202 38.460 -0.043 0.000 0.981 275 Y HN 0.111 nan 8.280 nan 0.000 0.507 276 V N -1.680 118.270 119.914 0.061 0.000 3.141 276 V HA -0.138 3.979 4.120 -0.004 0.000 0.265 276 V C 1.899 177.942 176.094 -0.085 0.000 1.126 276 V CA 1.483 63.765 62.300 -0.030 0.000 1.141 276 V CB -0.852 31.008 31.823 0.061 0.000 0.743 276 V HN 0.453 nan 8.190 nan 0.000 0.492 277 L N -0.041 121.131 121.223 -0.085 0.000 2.127 277 L HA 0.040 4.377 4.340 -0.004 0.000 0.203 277 L C 2.365 179.171 176.870 -0.106 0.000 1.080 277 L CA 1.452 56.238 54.840 -0.091 0.000 0.768 277 L CB -0.544 41.461 42.059 -0.090 0.000 0.924 277 L HN 0.259 nan 8.230 nan 0.000 0.444 278 D N -0.473 119.846 120.400 -0.135 0.000 2.234 278 D HA -0.011 4.626 4.640 -0.004 0.000 0.205 278 D C 0.990 177.175 176.300 -0.192 0.000 0.962 278 D CA 0.773 54.688 54.000 -0.141 0.000 0.855 278 D CB 0.183 40.907 40.800 -0.126 0.000 0.951 278 D HN 0.043 nan 8.370 nan 0.000 0.500 279 R N 0.908 121.227 120.500 -0.301 0.000 2.486 279 R HA 0.478 4.816 4.340 -0.004 0.000 0.286 279 R C -0.074 176.127 176.300 -0.164 0.000 0.999 279 R CA -0.320 55.603 56.100 -0.295 0.000 0.993 279 R CB 1.608 31.583 30.300 -0.542 0.000 1.084 279 R HN -0.073 nan 8.270 nan 0.000 0.487 280 K N 1.286 121.622 120.400 -0.106 0.000 2.318 280 K HA 0.487 4.805 4.320 -0.004 0.000 0.249 280 K C -0.467 176.119 176.600 -0.024 0.000 0.942 280 K CA -0.461 55.797 56.287 -0.049 0.000 0.808 280 K CB 2.167 34.643 32.500 -0.041 0.000 1.189 280 K HN 0.612 nan 8.250 nan 0.000 0.428 281 Q N 1.450 121.274 119.800 0.039 0.000 2.421 281 Q HA 0.477 4.815 4.340 -0.004 0.000 0.280 281 Q C -0.331 175.800 176.000 0.219 0.000 1.085 281 Q CA -0.862 54.984 55.803 0.072 0.000 0.807 281 Q CB 0.449 29.295 28.738 0.180 0.000 1.405 281 Q HN 0.696 nan 8.270 nan 0.000 0.419 282 F N 0.492 120.434 119.950 -0.012 0.000 3.048 282 F HA -0.157 4.368 4.527 -0.003 0.000 0.269 282 F C 1.655 177.446 175.800 -0.014 0.000 0.960 282 F CA 1.905 59.898 58.000 -0.011 0.000 0.909 282 F CB -1.579 37.416 39.000 -0.008 0.000 0.837 282 F HN 1.764 nan 8.300 nan 0.000 0.768 283 G N -0.326 108.519 108.800 0.076 0.000 2.168 283 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.263 283 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.263 283 G C 0.350 175.275 174.900 0.042 0.000 0.977 283 G CA 0.424 45.550 45.100 0.045 0.000 0.659 283 G HN 0.610 nan 8.290 nan 0.000 0.533 284 R N 0.026 120.562 120.500 0.061 0.000 2.807 284 R HA 0.509 4.847 4.340 -0.004 0.000 0.276 284 R C -2.730 173.581 176.300 0.018 0.000 0.979 284 R CA -2.235 53.886 56.100 0.034 0.000 0.928 284 R CB 1.833 32.156 30.300 0.038 0.000 1.191 284 R HN -0.007 nan 8.270 nan 0.000 0.471 285 P HA -0.055 nan 4.420 nan 0.000 0.267 285 P C 0.448 177.740 177.300 -0.014 0.000 1.200 285 P CA -0.138 62.945 63.100 -0.028 0.000 0.772 285 P CB 0.519 32.194 31.700 -0.041 0.000 0.855 286 L N 3.108 124.315 121.223 -0.027 0.000 2.129 286 L HA -0.221 4.117 4.340 -0.004 0.000 0.212 286 L C 2.349 179.223 176.870 0.006 0.000 1.087 286 L CA 2.180 57.021 54.840 0.002 0.000 0.757 286 L CB -1.720 40.335 42.059 -0.007 0.000 0.896 286 L HN 0.455 nan 8.230 nan 0.000 0.434 287 A N -1.011 121.801 122.820 -0.013 0.000 2.186 287 A HA -0.116 4.202 4.320 -0.004 0.000 0.219 287 A C 2.369 179.946 177.584 -0.013 0.000 1.159 287 A CA 1.440 53.468 52.037 -0.014 0.000 0.680 287 A CB -0.727 18.250 19.000 -0.039 0.000 0.787 287 A HN 0.405 nan 8.150 nan 0.000 0.467 288 A N -0.247 122.567 122.820 -0.010 0.000 2.119 288 A HA -0.000 4.318 4.320 -0.004 0.000 0.216 288 A C 1.194 178.771 177.584 -0.011 0.000 1.152 288 A CA 0.266 52.296 52.037 -0.011 0.000 0.708 288 A CB -0.414 18.582 19.000 -0.007 0.000 0.805 288 A HN 0.610 nan 8.150 nan 0.000 0.460 289 N N 0.349 119.046 118.700 -0.005 0.000 2.513 289 N HA -0.025 4.713 4.740 -0.004 0.000 0.268 289 N C 0.772 176.277 175.510 -0.009 0.000 1.180 289 N CA 0.060 53.104 53.050 -0.010 0.000 0.948 289 N CB 0.662 39.151 38.487 0.002 0.000 1.083 289 N HN 0.509 nan 8.380 nan 0.000 0.455 290 Q N 3.471 123.261 119.800 -0.018 0.000 2.096 290 Q HA -0.148 4.189 4.340 -0.004 0.000 0.204 290 Q C 1.814 177.808 176.000 -0.009 0.000 0.982 290 Q CA 1.192 56.985 55.803 -0.016 0.000 0.850 290 Q CB 0.135 28.860 28.738 -0.023 0.000 0.901 290 Q HN 0.736 nan 8.270 nan 0.000 0.422 291 L N 0.299 121.518 121.223 -0.007 0.000 2.109 291 L HA -0.155 4.183 4.340 -0.004 0.000 0.207 291 L C 2.129 179.003 176.870 0.007 0.000 1.086 291 L CA 0.534 55.373 54.840 -0.002 0.000 0.760 291 L CB -0.177 41.882 42.059 -0.001 0.000 0.910 291 L HN 0.326 nan 8.230 nan 0.000 0.437 292 I N 0.059 120.638 120.570 0.014 0.000 2.179 292 I HA -0.310 3.858 4.170 -0.004 0.000 0.242 292 I C 2.584 178.716 176.117 0.026 0.000 1.088 292 I CA 1.427 62.744 61.300 0.027 0.000 1.357 292 I CB -1.259 36.762 38.000 0.035 0.000 1.051 292 I HN 0.426 nan 8.210 nan 0.000 0.409 293 Q N 0.515 120.324 119.800 0.016 0.000 2.124 293 Q HA -0.209 4.129 4.340 -0.004 0.000 0.202 293 Q C 2.221 178.229 176.000 0.013 0.000 0.977 293 Q CA 1.283 57.096 55.803 0.017 0.000 0.850 293 Q CB -0.141 28.601 28.738 0.006 0.000 0.901 293 Q HN 0.507 nan 8.270 nan 0.000 0.429 294 K N 1.041 121.443 120.400 0.002 0.000 2.044 294 K HA -0.181 4.136 4.320 -0.004 0.000 0.210 294 K C 2.056 178.648 176.600 -0.013 0.000 1.049 294 K CA 1.423 57.705 56.287 -0.007 0.000 0.927 294 K CB -0.032 32.462 32.500 -0.011 0.000 0.713 294 K HN 0.082 nan 8.250 nan 0.000 0.443 295 K N 0.686 121.084 120.400 -0.004 0.000 2.057 295 K HA -0.093 4.225 4.320 -0.004 0.000 0.207 295 K C 2.120 178.711 176.600 -0.015 0.000 1.049 295 K CA 1.125 57.406 56.287 -0.010 0.000 0.931 295 K CB -0.130 32.374 32.500 0.007 0.000 0.714 295 K HN 0.075 nan 8.250 nan 0.000 0.440 296 L N 0.499 121.739 121.223 0.029 0.000 2.046 296 L HA -0.184 4.154 4.340 -0.004 0.000 0.208 296 L C 2.590 179.452 176.870 -0.013 0.000 1.077 296 L CA 1.114 55.998 54.840 0.072 0.000 0.747 296 L CB -0.589 41.562 42.059 0.154 0.000 0.896 296 L HN 0.214 nan 8.230 nan 0.000 0.432 297 A N -0.243 122.573 122.820 -0.007 0.000 1.933 297 A HA -0.228 4.090 4.320 -0.004 0.000 0.218 297 A C 1.937 179.459 177.584 -0.103 0.000 1.175 297 A CA 1.941 53.962 52.037 -0.028 0.000 0.628 297 A CB -0.463 18.532 19.000 -0.007 0.000 0.814 297 A HN 0.350 nan 8.150 nan 0.000 0.444 298 D N -0.331 120.004 120.400 -0.108 0.000 2.097 298 D HA -0.129 4.509 4.640 -0.004 0.000 0.197 298 D C 2.101 178.268 176.300 -0.223 0.000 0.984 298 D CA 1.400 55.321 54.000 -0.132 0.000 0.826 298 D CB -0.370 40.373 40.800 -0.095 0.000 0.973 298 D HN 0.486 nan 8.370 nan 0.000 0.460 299 M N 0.370 119.794 119.600 -0.293 0.000 2.065 299 M HA -0.229 4.248 4.480 -0.004 0.000 0.259 299 M C 2.397 178.220 176.300 -0.795 0.000 1.069 299 M CA 1.509 56.515 55.300 -0.489 0.000 1.110 299 M CB -0.439 31.829 32.600 -0.553 0.000 1.328 299 M HN 0.002 nan 8.290 nan 0.000 0.405 300 Q N -0.143 119.067 119.800 -0.983 0.000 2.096 300 Q HA -0.172 4.166 4.340 -0.004 0.000 0.204 300 Q C 1.757 177.497 176.000 -0.433 0.000 0.982 300 Q CA 2.247 57.462 55.803 -0.980 0.000 0.850 300 Q CB -0.020 28.475 28.738 -0.406 0.000 0.901 300 Q HN 0.480 nan 8.270 nan 0.000 0.422 301 T N 1.174 115.568 114.554 -0.267 0.000 2.708 301 T HA -0.120 4.228 4.350 -0.004 0.000 0.266 301 T C 1.521 176.122 174.700 -0.165 0.000 1.037 301 T CA 1.326 63.334 62.100 -0.152 0.000 1.146 301 T CB -0.156 68.650 68.868 -0.103 0.000 0.865 301 T HN 0.314 nan 8.240 nan 0.000 0.435 302 E N 0.821 120.903 120.200 -0.196 0.000 2.106 302 E HA 0.012 4.360 4.350 -0.004 0.000 0.192 302 E C 2.233 178.728 176.600 -0.175 0.000 0.984 302 E CA 0.648 56.949 56.400 -0.165 0.000 0.806 302 E CB -0.380 29.228 29.700 -0.154 0.000 0.750 302 E HN 0.518 nan 8.360 nan 0.000 0.458 303 I N 0.866 121.300 120.570 -0.226 0.000 2.202 303 I HA -0.235 3.932 4.170 -0.004 0.000 0.242 303 I C 2.311 178.347 176.117 -0.136 0.000 1.091 303 I CA 1.227 62.418 61.300 -0.182 0.000 1.368 303 I CB -0.341 37.544 38.000 -0.191 0.000 1.058 303 I HN 0.050 nan 8.210 nan 0.000 0.410 304 T N 1.299 115.776 114.554 -0.129 0.000 2.674 304 T HA -0.142 4.206 4.350 -0.004 0.000 0.265 304 T C 1.917 176.568 174.700 -0.082 0.000 1.039 304 T CA 1.391 63.450 62.100 -0.069 0.000 1.150 304 T CB -0.330 68.518 68.868 -0.034 0.000 0.864 304 T HN 0.230 nan 8.240 nan 0.000 0.427 305 L N 0.523 121.691 121.223 -0.093 0.000 2.093 305 L HA 0.056 4.394 4.340 -0.004 0.000 0.208 305 L C 3.032 179.827 176.870 -0.124 0.000 1.085 305 L CA 1.164 55.949 54.840 -0.091 0.000 0.755 305 L CB -1.001 41.009 42.059 -0.082 0.000 0.904 305 L HN 0.349 nan 8.230 nan 0.000 0.435 306 G N 0.380 109.092 108.800 -0.148 0.000 2.418 306 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.217 306 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.217 306 G C 1.649 176.386 174.900 -0.272 0.000 1.158 306 G CA 0.577 45.560 45.100 -0.194 0.000 0.771 306 G HN 0.201 nan 8.290 nan 0.000 0.545 307 L N -0.156 120.914 121.223 -0.254 0.000 2.017 307 L HA -0.130 4.208 4.340 -0.004 0.000 0.208 307 L C 3.224 179.917 176.870 -0.294 0.000 1.073 307 L CA 1.038 55.677 54.840 -0.334 0.000 0.745 307 L CB -0.362 41.584 42.059 -0.188 0.000 0.894 307 L HN 0.150 nan 8.230 nan 0.000 0.432 308 Q N -0.161 119.539 119.800 -0.167 0.000 2.135 308 Q HA -0.172 4.166 4.340 -0.004 0.000 0.204 308 Q C 2.247 178.173 176.000 -0.123 0.000 0.981 308 Q CA 1.803 57.540 55.803 -0.110 0.000 0.856 308 Q CB -0.735 27.962 28.738 -0.067 0.000 0.902 308 Q HN 0.598 nan 8.270 nan 0.000 0.425 309 G N 0.533 109.237 108.800 -0.160 0.000 2.402 309 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.216 309 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.216 309 G C 1.579 176.372 174.900 -0.177 0.000 1.162 309 G CA 1.391 46.405 45.100 -0.144 0.000 0.777 309 G HN 0.381 nan 8.290 nan 0.000 0.539 310 V N -0.682 119.013 119.914 -0.366 0.000 2.548 310 V HA 0.007 4.124 4.120 -0.004 0.000 0.249 310 V C 2.568 178.540 176.094 -0.203 0.000 1.055 310 V CA 1.522 63.524 62.300 -0.498 0.000 1.065 310 V CB -0.587 30.475 31.823 -1.268 0.000 0.681 310 V HN 0.209 nan 8.190 nan 0.000 0.462 311 L N 1.033 122.141 121.223 -0.193 0.000 2.017 311 L HA -0.035 4.303 4.340 -0.004 0.000 0.208 311 L C 2.666 179.643 176.870 0.180 0.000 1.073 311 L CA 2.521 57.479 54.840 0.196 0.000 0.745 311 L CB -0.931 41.209 42.059 0.135 0.000 0.894 311 L HN 0.394 nan 8.230 nan 0.000 0.432 312 R N -0.371 120.170 120.500 0.069 0.000 2.081 312 R HA -0.177 4.161 4.340 -0.004 0.000 0.235 312 R C 2.157 178.506 176.300 0.083 0.000 1.131 312 R CA 2.053 58.191 56.100 0.062 0.000 0.960 312 R CB -1.168 29.142 30.300 0.018 0.000 0.856 312 R HN 0.457 nan 8.270 nan 0.000 0.436 313 L N 0.202 121.480 121.223 0.093 0.000 2.012 313 L HA 0.003 4.341 4.340 -0.004 0.000 0.210 313 L C 2.135 179.088 176.870 0.139 0.000 1.073 313 L CA 2.541 57.449 54.840 0.114 0.000 0.748 313 L CB -1.371 40.779 42.059 0.152 0.000 0.891 313 L HN 0.337 nan 8.230 nan 0.000 0.431 314 G N -0.697 108.312 108.800 0.349 0.000 2.469 314 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.219 314 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.219 314 G C 1.679 176.681 174.900 0.170 0.000 1.150 314 G CA 0.717 46.012 45.100 0.325 0.000 0.763 314 G HN 0.326 nan 8.290 nan 0.000 0.561 315 R N -0.166 120.432 120.500 0.163 0.000 2.081 315 R HA 0.065 4.403 4.340 -0.004 0.000 0.235 315 R C 2.710 179.048 176.300 0.063 0.000 1.131 315 R CA 1.162 57.327 56.100 0.109 0.000 0.960 315 R CB -0.709 29.647 30.300 0.094 0.000 0.856 315 R HN 0.438 nan 8.270 nan 0.000 0.436 316 M N 0.489 120.111 119.600 0.038 0.000 2.099 316 M HA -0.143 4.335 4.480 -0.004 0.000 0.262 316 M C 2.195 178.478 176.300 -0.028 0.000 1.067 316 M CA 1.693 56.996 55.300 0.007 0.000 1.124 316 M CB -0.304 32.295 32.600 -0.001 0.000 1.353 316 M HN 0.004 nan 8.290 nan 0.000 0.410 317 K N 0.373 120.712 120.400 -0.103 0.000 2.032 317 K HA -0.182 4.136 4.320 -0.004 0.000 0.209 317 K C 1.584 178.169 176.600 -0.026 0.000 1.048 317 K CA 1.551 57.696 56.287 -0.238 0.000 0.927 317 K CB -0.257 31.811 32.500 -0.720 0.000 0.712 317 K HN 0.267 nan 8.250 nan 0.000 0.441 318 D N 0.739 121.202 120.400 0.105 0.000 2.178 318 D HA -0.161 4.476 4.640 -0.004 0.000 0.201 318 D C 1.518 177.875 176.300 0.095 0.000 0.980 318 D CA 1.285 55.388 54.000 0.172 0.000 0.842 318 D CB -0.009 40.879 40.800 0.146 0.000 0.948 318 D HN 0.532 nan 8.370 nan 0.000 0.472 319 E N -0.694 119.541 120.200 0.059 0.000 2.479 319 E HA 0.231 4.579 4.350 -0.004 0.000 0.193 319 E C 1.192 177.813 176.600 0.034 0.000 1.049 319 E CA 0.542 56.968 56.400 0.043 0.000 0.870 319 E CB 0.143 29.864 29.700 0.035 0.000 0.944 319 E HN 0.084 nan 8.360 nan 0.000 0.492 320 G N 1.640 110.458 108.800 0.030 0.000 2.143 320 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.248 320 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.248 320 G C 0.912 175.818 174.900 0.010 0.000 0.991 320 G CA 0.802 45.915 45.100 0.022 0.000 0.689 320 G HN 0.495 nan 8.290 nan 0.000 0.522 321 T N -3.112 111.444 114.554 0.003 0.000 3.069 321 T HA 0.656 5.004 4.350 -0.004 0.000 0.252 321 T C 1.015 175.712 174.700 -0.005 0.000 1.053 321 T CA 1.179 63.281 62.100 0.002 0.000 0.964 321 T CB 0.851 69.723 68.868 0.007 0.000 1.005 321 T HN 1.584 nan 8.240 nan 0.000 0.532 322 A N 1.556 124.363 122.820 -0.021 0.000 2.279 322 A HA 0.817 5.135 4.320 -0.004 0.000 0.306 322 A C 0.714 178.289 177.584 -0.015 0.000 1.300 322 A CA -0.641 51.379 52.037 -0.028 0.000 0.925 322 A CB -0.201 18.758 19.000 -0.069 0.000 1.152 322 A HN 0.700 nan 8.150 nan 0.000 0.544 323 A N 2.364 125.185 122.820 0.002 0.000 2.425 323 A HA 0.409 4.726 4.320 -0.004 0.000 0.242 323 A C 1.351 178.958 177.584 0.038 0.000 1.077 323 A CA -0.090 51.958 52.037 0.019 0.000 0.781 323 A CB 0.130 19.141 19.000 0.019 0.000 1.020 323 A HN 1.150 nan 8.150 nan 0.000 0.494 324 V N 1.331 121.289 119.914 0.074 0.000 2.469 324 V HA -0.212 3.906 4.120 -0.004 0.000 0.251 324 V C 2.237 178.415 176.094 0.140 0.000 1.064 324 V CA 2.549 64.936 62.300 0.145 0.000 1.066 324 V CB -1.059 30.916 31.823 0.253 0.000 0.667 324 V HN 0.977 nan 8.190 nan 0.000 0.461 325 E N -0.010 120.249 120.200 0.100 0.000 2.268 325 E HA -0.119 4.229 4.350 -0.004 0.000 0.195 325 E C 1.934 178.571 176.600 0.061 0.000 0.995 325 E CA 0.931 57.387 56.400 0.092 0.000 0.836 325 E CB -0.275 29.463 29.700 0.062 0.000 0.763 325 E HN 0.620 nan 8.360 nan 0.000 0.491 326 I N 0.362 120.956 120.570 0.041 0.000 2.394 326 I HA -0.228 3.939 4.170 -0.004 0.000 0.251 326 I C 1.892 178.015 176.117 0.010 0.000 1.136 326 I CA 1.063 62.374 61.300 0.018 0.000 1.425 326 I CB -0.428 37.579 38.000 0.011 0.000 1.079 326 I HN 0.074 nan 8.210 nan 0.000 0.425 327 T N 0.094 114.665 114.554 0.027 0.000 2.759 327 T HA -0.159 4.189 4.350 -0.004 0.000 0.269 327 T C 2.165 176.815 174.700 -0.083 0.000 1.042 327 T CA 1.703 63.809 62.100 0.010 0.000 1.140 327 T CB -0.186 68.705 68.868 0.039 0.000 0.864 327 T HN 0.283 nan 8.240 nan 0.000 0.455 328 S N 1.035 116.710 115.700 -0.042 0.000 2.370 328 S HA -0.040 4.427 4.470 -0.004 0.000 0.226 328 S C 2.018 176.537 174.600 -0.135 0.000 1.033 328 S CA 0.965 59.100 58.200 -0.109 0.000 1.011 328 S CB -0.438 62.879 63.200 0.194 0.000 0.852 328 S HN 0.438 nan 8.310 nan 0.000 0.457 329 I N 1.135 121.672 120.570 -0.055 0.000 2.127 329 I HA -0.234 3.933 4.170 -0.004 0.000 0.241 329 I C 2.354 178.409 176.117 -0.102 0.000 1.075 329 I CA 1.095 62.361 61.300 -0.057 0.000 1.334 329 I CB -0.299 37.679 38.000 -0.036 0.000 1.040 329 I HN 0.296 nan 8.210 nan 0.000 0.405 330 M N -0.039 119.493 119.600 -0.113 0.000 2.156 330 M HA -0.117 4.361 4.480 -0.004 0.000 0.264 330 M C 2.214 178.407 176.300 -0.178 0.000 1.067 330 M CA 1.459 56.674 55.300 -0.141 0.000 1.131 330 M CB -1.180 31.344 32.600 -0.126 0.000 1.368 330 M HN 0.125 nan 8.290 nan 0.000 0.416 331 K N 0.745 121.014 120.400 -0.218 0.000 2.026 331 K HA -0.163 4.154 4.320 -0.004 0.000 0.208 331 K C 2.181 178.645 176.600 -0.228 0.000 1.048 331 K CA 1.400 57.535 56.287 -0.254 0.000 0.929 331 K CB -0.262 32.012 32.500 -0.377 0.000 0.713 331 K HN 0.260 nan 8.250 nan 0.000 0.439 332 R N 0.668 121.014 120.500 -0.257 0.000 2.083 332 R HA -0.182 4.155 4.340 -0.004 0.000 0.237 332 R C 2.141 178.390 176.300 -0.085 0.000 1.137 332 R CA 2.145 58.177 56.100 -0.114 0.000 0.951 332 R CB -0.360 29.913 30.300 -0.045 0.000 0.851 332 R HN 0.208 nan 8.270 nan 0.000 0.434 333 N N -0.199 118.440 118.700 -0.101 0.000 2.058 333 N HA -0.124 4.614 4.740 -0.004 0.000 0.191 333 N C 1.595 177.040 175.510 -0.108 0.000 1.037 333 N CA 2.221 55.214 53.050 -0.095 0.000 0.848 333 N CB -0.141 38.284 38.487 -0.103 0.000 1.021 333 N HN 0.109 nan 8.380 nan 0.000 0.422 334 S N -0.742 114.878 115.700 -0.134 0.000 2.359 334 S HA -0.146 4.321 4.470 -0.004 0.000 0.224 334 S C 2.267 176.806 174.600 -0.102 0.000 1.035 334 S CA 1.217 59.335 58.200 -0.137 0.000 1.018 334 S CB -0.622 62.476 63.200 -0.169 0.000 0.876 334 S HN 0.541 nan 8.310 nan 0.000 0.448 335 C N 1.261 120.508 119.300 -0.088 0.000 2.453 335 C HA 0.033 4.490 4.460 -0.004 0.000 0.277 335 C C 2.976 177.936 174.990 -0.049 0.000 1.262 335 C CA 0.489 59.471 59.018 -0.059 0.000 1.718 335 C CB -1.744 25.971 27.740 -0.042 0.000 2.031 335 C HN 0.727 nan 8.230 nan 0.000 0.480 336 G N 0.649 109.419 108.800 -0.049 0.000 2.433 336 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.216 336 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.216 336 G C 1.706 176.575 174.900 -0.051 0.000 1.186 336 G CA 0.730 45.806 45.100 -0.040 0.000 0.779 336 G HN 0.441 nan 8.290 nan 0.000 0.543 337 K N 0.972 121.333 120.400 -0.067 0.000 2.097 337 K HA 0.094 4.412 4.320 -0.004 0.000 0.205 337 K C 2.882 179.435 176.600 -0.078 0.000 1.050 337 K CA 1.082 57.323 56.287 -0.077 0.000 0.938 337 K CB -0.746 31.697 32.500 -0.096 0.000 0.718 337 K HN 0.263 nan 8.250 nan 0.000 0.442 338 A N 1.710 124.484 122.820 -0.077 0.000 1.883 338 A HA -0.168 4.149 4.320 -0.004 0.000 0.217 338 A C 2.224 179.775 177.584 -0.055 0.000 1.186 338 A CA 1.384 53.378 52.037 -0.072 0.000 0.624 338 A CB -0.615 18.343 19.000 -0.069 0.000 0.822 338 A HN 0.225 nan 8.150 nan 0.000 0.444 339 L N 0.178 121.375 121.223 -0.043 0.000 2.017 339 L HA -0.169 4.169 4.340 -0.004 0.000 0.208 339 L C 1.666 178.516 176.870 -0.033 0.000 1.073 339 L CA 2.567 57.389 54.840 -0.030 0.000 0.745 339 L CB -0.806 41.239 42.059 -0.023 0.000 0.894 339 L HN 0.346 nan 8.230 nan 0.000 0.432 340 D N -0.164 120.212 120.400 -0.040 0.000 2.104 340 D HA -0.221 4.417 4.640 -0.004 0.000 0.194 340 D C 2.322 178.595 176.300 -0.045 0.000 0.994 340 D CA 2.043 56.019 54.000 -0.041 0.000 0.830 340 D CB -0.179 40.592 40.800 -0.049 0.000 0.959 340 D HN 0.458 nan 8.370 nan 0.000 0.452 341 I N 1.016 121.552 120.570 -0.056 0.000 2.226 341 I HA -0.238 3.930 4.170 -0.004 0.000 0.245 341 I C 2.470 178.563 176.117 -0.040 0.000 1.100 341 I CA 0.950 62.216 61.300 -0.056 0.000 1.374 341 I CB -0.186 37.770 38.000 -0.073 0.000 1.057 341 I HN -0.078 nan 8.210 nan 0.000 0.413 342 A N 0.766 123.561 122.820 -0.041 0.000 1.933 342 A HA -0.202 4.116 4.320 -0.004 0.000 0.218 342 A C 2.389 179.953 177.584 -0.035 0.000 1.175 342 A CA 1.509 53.525 52.037 -0.035 0.000 0.628 342 A CB -0.513 18.474 19.000 -0.021 0.000 0.814 342 A HN 0.318 nan 8.150 nan 0.000 0.444 343 R N -1.449 119.034 120.500 -0.029 0.000 2.090 343 R HA -0.005 4.333 4.340 -0.004 0.000 0.228 343 R C 1.996 178.278 176.300 -0.030 0.000 1.110 343 R CA 1.028 57.113 56.100 -0.026 0.000 0.973 343 R CB -0.413 29.876 30.300 -0.019 0.000 0.869 343 R HN 0.418 nan 8.270 nan 0.000 0.440 344 L N 0.660 121.864 121.223 -0.031 0.000 2.017 344 L HA -0.134 4.204 4.340 -0.004 0.000 0.208 344 L C 2.266 179.117 176.870 -0.031 0.000 1.073 344 L CA 1.982 56.806 54.840 -0.027 0.000 0.745 344 L CB -0.797 41.246 42.059 -0.027 0.000 0.894 344 L HN 0.151 nan 8.230 nan 0.000 0.432 345 A N -0.885 121.913 122.820 -0.037 0.000 1.898 345 A HA -0.241 4.077 4.320 -0.004 0.000 0.216 345 A C 2.413 179.919 177.584 -0.131 0.000 1.181 345 A CA 1.658 53.658 52.037 -0.060 0.000 0.620 345 A CB -0.539 18.433 19.000 -0.047 0.000 0.819 345 A HN 0.394 nan 8.150 nan 0.000 0.442 346 R N 0.683 121.111 120.500 -0.119 0.000 2.091 346 R HA -0.153 4.184 4.340 -0.004 0.000 0.238 346 R C 1.004 177.233 176.300 -0.119 0.000 1.136 346 R CA 2.199 58.212 56.100 -0.145 0.000 0.959 346 R CB -0.727 29.530 30.300 -0.071 0.000 0.856 346 R HN 0.458 nan 8.270 nan 0.000 0.437 347 D N -0.442 119.918 120.400 -0.066 0.000 2.348 347 D HA -0.074 4.564 4.640 -0.004 0.000 0.216 347 D C 1.476 177.757 176.300 -0.032 0.000 0.970 347 D CA 0.978 54.959 54.000 -0.032 0.000 0.889 347 D CB -0.028 40.764 40.800 -0.013 0.000 0.912 347 D HN 0.387 nan 8.370 nan 0.000 0.524 348 M N -0.217 119.344 119.600 -0.063 0.000 2.506 348 M HA 0.072 4.550 4.480 -0.004 0.000 0.260 348 M C 0.355 176.591 176.300 -0.106 0.000 1.104 348 M CA 0.429 55.707 55.300 -0.036 0.000 1.112 348 M CB 0.344 32.936 32.600 -0.013 0.000 1.401 348 M HN -0.156 nan 8.290 nan 0.000 0.473 349 L N -0.506 120.551 121.223 -0.277 0.000 2.312 349 L HA 0.376 4.714 4.340 -0.004 0.000 0.281 349 L C 1.224 178.048 176.870 -0.077 0.000 1.070 349 L CA -0.542 54.014 54.840 -0.473 0.000 0.805 349 L CB 1.013 42.571 42.059 -0.836 0.000 1.174 349 L HN 0.123 nan 8.230 nan 0.000 0.434 350 G N 1.480 110.336 108.800 0.095 0.000 3.126 350 G HA2 0.252 4.210 3.960 -0.004 0.000 0.224 350 G HA3 0.252 4.210 3.960 -0.004 0.000 0.224 350 G C 0.611 175.646 174.900 0.224 0.000 1.142 350 G CA 0.433 45.645 45.100 0.186 0.000 0.759 350 G HN 0.770 nan 8.290 nan 0.000 0.550 351 G N 0.088 109.098 108.800 0.350 0.000 2.714 351 G HA2 0.382 4.340 3.960 -0.004 0.000 0.197 351 G HA3 0.382 4.340 3.960 -0.004 0.000 0.197 351 G C -0.333 174.607 174.900 0.067 0.000 1.449 351 G CA -0.426 44.829 45.100 0.258 0.000 1.065 351 G HN 0.205 nan 8.290 nan 0.000 0.575 352 N N -1.710 116.736 118.700 -0.423 0.000 2.884 352 N HA 0.351 5.089 4.740 -0.004 0.000 0.211 352 N C 0.390 175.363 175.510 -0.895 0.000 1.442 352 N CA 0.894 53.534 53.050 -0.684 0.000 0.757 352 N CB 0.205 38.544 38.487 -0.247 0.000 1.461 352 N HN 1.373 nan 8.380 nan 0.000 0.557 353 G N 0.838 108.557 108.800 -1.802 0.000 2.234 353 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.235 353 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.235 353 G C 0.854 175.546 174.900 -0.347 0.000 0.997 353 G CA 0.442 45.021 45.100 -0.868 0.000 0.623 353 G HN 0.372 nan 8.290 nan 0.000 0.514 354 I N 1.376 121.797 120.570 -0.249 0.000 2.429 354 I HA 0.156 4.324 4.170 -0.004 0.000 0.247 354 I C 1.661 177.816 176.117 0.064 0.000 1.099 354 I CA 1.012 62.280 61.300 -0.052 0.000 1.422 354 I CB -1.590 36.389 38.000 -0.035 0.000 1.112 354 I HN 0.181 nan 8.210 nan 0.000 0.430 355 S N 1.994 117.788 115.700 0.156 0.000 2.589 355 S HA 0.015 4.483 4.470 -0.004 0.000 0.265 355 S C 0.841 175.572 174.600 0.218 0.000 1.342 355 S CA -0.404 57.914 58.200 0.198 0.000 1.005 355 S CB 0.969 64.318 63.200 0.247 0.000 0.909 355 S HN 0.230 nan 8.310 nan 0.000 0.555 356 D N 1.485 121.972 120.400 0.144 0.000 2.218 356 D HA -0.129 4.508 4.640 -0.004 0.000 0.204 356 D C 2.047 178.399 176.300 0.086 0.000 0.976 356 D CA 0.841 54.903 54.000 0.103 0.000 0.853 356 D CB -0.138 40.707 40.800 0.075 0.000 0.939 356 D HN 0.724 nan 8.370 nan 0.000 0.481 357 E N 0.496 120.743 120.200 0.080 0.000 2.204 357 E HA -0.208 4.140 4.350 -0.004 0.000 0.195 357 E C 1.444 177.899 176.600 -0.241 0.000 0.990 357 E CA 0.630 56.983 56.400 -0.079 0.000 0.821 357 E CB -0.838 28.775 29.700 -0.146 0.000 0.750 357 E HN 0.323 nan 8.360 nan 0.000 0.477 358 F N 1.997 121.918 119.950 -0.048 0.000 2.664 358 F HA 0.097 4.622 4.527 -0.004 0.000 0.297 358 F C 2.362 178.113 175.800 -0.081 0.000 1.164 358 F CA 0.791 58.752 58.000 -0.065 0.000 1.472 358 F CB -0.364 38.604 39.000 -0.053 0.000 1.108 358 F HN 0.152 nan 8.300 nan 0.000 0.596 359 G N -0.125 108.680 108.800 0.009 0.000 2.485 359 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.221 359 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.221 359 G C 1.843 176.716 174.900 -0.045 0.000 1.115 359 G CA 1.136 46.203 45.100 -0.055 0.000 0.751 359 G HN 0.294 nan 8.290 nan 0.000 0.567 360 V N 1.171 121.054 119.914 -0.051 0.000 2.407 360 V HA -0.139 3.978 4.120 -0.004 0.000 0.248 360 V C 3.244 179.313 176.094 -0.042 0.000 1.055 360 V CA 1.979 64.255 62.300 -0.041 0.000 1.049 360 V CB -0.603 31.116 31.823 -0.172 0.000 0.662 360 V HN 0.488 nan 8.190 nan 0.000 0.455 361 A N -0.169 122.626 122.820 -0.042 0.000 2.014 361 A HA -0.191 4.127 4.320 -0.004 0.000 0.218 361 A C 2.379 179.909 177.584 -0.090 0.000 1.163 361 A CA 1.706 53.750 52.037 0.011 0.000 0.652 361 A CB -0.457 18.649 19.000 0.176 0.000 0.808 361 A HN 0.531 nan 8.150 nan 0.000 0.449 362 R N -1.359 118.988 120.500 -0.254 0.000 2.062 362 R HA -0.128 4.210 4.340 -0.004 0.000 0.229 362 R C 2.057 178.110 176.300 -0.413 0.000 1.128 362 R CA 1.338 57.067 56.100 -0.618 0.000 0.960 362 R CB -0.486 29.237 30.300 -0.962 0.000 0.855 362 R HN 0.582 nan 8.270 nan 0.000 0.432 363 H N 0.588 119.524 119.070 -0.223 0.000 2.352 363 H HA -0.163 4.390 4.556 -0.004 0.000 0.299 363 H C 2.058 177.334 175.328 -0.087 0.000 1.097 363 H CA 1.723 57.691 56.048 -0.133 0.000 1.311 363 H CB -0.155 29.548 29.762 -0.098 0.000 1.377 363 H HN 0.199 nan 8.280 nan 0.000 0.504 364 L N 1.248 122.497 121.223 0.043 0.000 1.994 364 L HA -0.150 4.188 4.340 -0.004 0.000 0.208 364 L C 2.709 179.594 176.870 0.024 0.000 1.071 364 L CA 1.657 56.511 54.840 0.023 0.000 0.745 364 L CB -0.985 41.080 42.059 0.010 0.000 0.892 364 L HN 0.171 nan 8.230 nan 0.000 0.431 365 V N -2.063 117.867 119.914 0.027 0.000 2.407 365 V HA -0.209 3.908 4.120 -0.004 0.000 0.248 365 V C 2.358 178.498 176.094 0.076 0.000 1.055 365 V CA 1.958 64.299 62.300 0.069 0.000 1.049 365 V CB -1.284 30.628 31.823 0.148 0.000 0.662 365 V HN 0.496 nan 8.190 nan 0.000 0.455 366 N N 1.099 119.838 118.700 0.064 0.000 2.069 366 N HA -0.075 4.663 4.740 -0.004 0.000 0.191 366 N C 1.796 177.331 175.510 0.042 0.000 1.031 366 N CA 2.129 55.219 53.050 0.067 0.000 0.852 366 N CB -0.583 37.929 38.487 0.042 0.000 1.018 366 N HN 0.512 nan 8.380 nan 0.000 0.423 367 L N 1.091 122.336 121.223 0.037 0.000 2.156 367 L HA -0.066 4.271 4.340 -0.004 0.000 0.208 367 L C 2.039 178.913 176.870 0.007 0.000 1.095 367 L CA 0.813 55.665 54.840 0.020 0.000 0.770 367 L CB -0.261 41.806 42.059 0.015 0.000 0.914 367 L HN 0.171 nan 8.230 nan 0.000 0.439 368 E N -0.443 119.763 120.200 0.010 0.000 2.118 368 E HA -0.197 4.151 4.350 -0.004 0.000 0.195 368 E C 2.219 178.812 176.600 -0.013 0.000 0.992 368 E CA 1.301 57.701 56.400 0.001 0.000 0.804 368 E CB 0.010 29.715 29.700 0.007 0.000 0.741 368 E HN 0.278 nan 8.360 nan 0.000 0.458 369 V N 0.382 120.289 119.914 -0.012 0.000 2.379 369 V HA -0.188 3.930 4.120 -0.004 0.000 0.245 369 V C 2.259 178.332 176.094 -0.035 0.000 1.044 369 V CA 1.067 63.342 62.300 -0.042 0.000 1.036 369 V CB -0.218 31.578 31.823 -0.045 0.000 0.664 369 V HN 0.131 nan 8.190 nan 0.000 0.453 370 V N 0.702 120.609 119.914 -0.011 0.000 2.392 370 V HA -0.256 3.862 4.120 -0.004 0.000 0.249 370 V C 2.242 178.333 176.094 -0.006 0.000 1.059 370 V CA 2.080 64.377 62.300 -0.005 0.000 1.051 370 V CB -0.787 31.039 31.823 0.005 0.000 0.658 370 V HN 0.594 nan 8.190 nan 0.000 0.455 371 N N -0.738 117.958 118.700 -0.008 0.000 2.396 371 N HA -0.087 4.651 4.740 -0.004 0.000 0.180 371 N C 1.477 176.985 175.510 -0.003 0.000 1.028 371 N CA 1.325 54.373 53.050 -0.002 0.000 0.893 371 N CB 0.234 38.718 38.487 -0.006 0.000 0.967 371 N HN 0.379 nan 8.380 nan 0.000 0.440 372 T N -0.827 113.714 114.554 -0.021 0.000 3.266 372 T HA 0.209 4.557 4.350 -0.004 0.000 0.278 372 T C 1.354 176.023 174.700 -0.052 0.000 1.010 372 T CA -0.329 61.751 62.100 -0.033 0.000 0.909 372 T CB -0.361 68.481 68.868 -0.044 0.000 1.122 372 T HN 0.300 nan 8.240 nan 0.000 0.536 373 Y N 0.671 120.949 120.300 -0.035 0.000 2.231 373 Y HA 0.376 4.923 4.550 -0.004 0.000 0.294 373 Y C 1.071 176.958 175.900 -0.022 0.000 1.120 373 Y CA 0.249 58.325 58.100 -0.041 0.000 1.141 373 Y CB -0.254 38.198 38.460 -0.013 0.000 1.022 373 Y HN 0.432 nan 8.280 nan 0.000 0.523 378 D N 0.732 121.125 120.400 -0.011 0.000 2.745 378 D HA -0.137 4.501 4.640 -0.004 0.000 0.225 378 D C 1.382 177.667 176.300 -0.024 0.000 1.212 378 D CA 0.868 54.868 54.000 -0.001 0.000 0.632 378 D CB -1.522 39.285 40.800 0.012 0.000 0.994 378 D HN 0.816 nan 8.370 nan 0.000 0.407 379 I N 0.860 121.378 120.570 -0.086 0.000 2.236 379 I HA -0.295 3.873 4.170 -0.004 0.000 0.249 379 I C 1.995 178.010 176.117 -0.170 0.000 1.102 379 I CA 1.858 63.063 61.300 -0.159 0.000 1.365 379 I CB -0.154 37.684 38.000 -0.269 0.000 1.051 379 I HN 0.354 nan 8.210 nan 0.000 0.420 380 H N 0.361 119.441 119.070 0.016 0.000 2.395 380 H HA 0.111 4.665 4.556 -0.004 0.000 0.299 380 H C 2.258 177.593 175.328 0.013 0.000 1.070 380 H CA 1.234 57.293 56.048 0.017 0.000 1.356 380 H CB -0.558 29.208 29.762 0.007 0.000 1.401 380 H HN 0.472 nan 8.280 nan 0.000 0.524 381 A N 1.236 124.118 122.820 0.104 0.000 1.908 381 A HA -0.134 4.184 4.320 -0.004 0.000 0.218 381 A C 2.617 180.224 177.584 0.038 0.000 1.181 381 A CA 1.247 53.317 52.037 0.056 0.000 0.627 381 A CB -0.844 18.176 19.000 0.033 0.000 0.818 381 A HN 0.290 nan 8.150 nan 0.000 0.445 382 L N -0.945 120.291 121.223 0.023 0.000 2.179 382 L HA -0.056 4.281 4.340 -0.004 0.000 0.208 382 L C 2.389 179.271 176.870 0.020 0.000 1.096 382 L CA 0.650 55.498 54.840 0.012 0.000 0.779 382 L CB -0.441 41.617 42.059 -0.002 0.000 0.922 382 L HN 0.339 nan 8.230 nan 0.000 0.443 383 I N 0.006 120.596 120.570 0.034 0.000 2.179 383 I HA -0.320 3.848 4.170 -0.004 0.000 0.242 383 I C 2.382 178.532 176.117 0.056 0.000 1.088 383 I CA 1.518 62.852 61.300 0.057 0.000 1.357 383 I CB -0.172 37.894 38.000 0.111 0.000 1.051 383 I HN 0.213 nan 8.210 nan 0.000 0.409 384 L N 0.014 121.275 121.223 0.063 0.000 2.056 384 L HA -0.097 4.241 4.340 -0.004 0.000 0.207 384 L C 2.703 179.589 176.870 0.027 0.000 1.078 384 L CA 1.433 56.300 54.840 0.045 0.000 0.749 384 L CB -1.255 40.831 42.059 0.044 0.000 0.901 384 L HN 0.306 nan 8.230 nan 0.000 0.433 385 G N -0.022 108.791 108.800 0.023 0.000 2.446 385 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.217 385 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.217 385 G C 1.745 176.651 174.900 0.010 0.000 1.168 385 G CA 0.874 45.982 45.100 0.013 0.000 0.771 385 G HN 0.263 nan 8.290 nan 0.000 0.551 386 R N 0.577 121.084 120.500 0.011 0.000 2.070 386 R HA 0.016 4.354 4.340 -0.004 0.000 0.233 386 R C 2.863 179.167 176.300 0.006 0.000 1.137 386 R CA 1.536 57.640 56.100 0.006 0.000 0.945 386 R CB -0.493 29.809 30.300 0.005 0.000 0.845 386 R HN 0.264 nan 8.270 nan 0.000 0.430 387 A N 0.490 123.317 122.820 0.012 0.000 2.024 387 A HA -0.209 4.109 4.320 -0.004 0.000 0.220 387 A C 1.945 179.533 177.584 0.007 0.000 1.164 387 A CA 1.498 53.541 52.037 0.010 0.000 0.643 387 A CB -0.322 18.689 19.000 0.018 0.000 0.806 387 A HN 0.544 nan 8.150 nan 0.000 0.451 388 Q N -1.666 118.138 119.800 0.007 0.000 2.302 388 Q HA -0.040 4.298 4.340 -0.004 0.000 0.202 388 Q C 1.931 177.933 176.000 0.002 0.000 0.936 388 Q CA 1.469 57.274 55.803 0.005 0.000 0.886 388 Q CB 0.168 28.909 28.738 0.005 0.000 0.986 388 Q HN 0.845 nan 8.270 nan 0.000 0.487 389 T N -5.048 109.508 114.554 0.002 0.000 2.985 389 T HA 0.275 4.623 4.350 -0.004 0.000 0.254 389 T C 1.359 176.059 174.700 -0.001 0.000 1.021 389 T CA 0.523 62.623 62.100 0.000 0.000 0.957 389 T CB 0.838 69.706 68.868 0.001 0.000 1.047 389 T HN 0.326 nan 8.240 nan 0.000 0.511 390 G N 1.697 110.496 108.800 -0.001 0.000 2.175 390 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.265 390 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.265 390 G C -0.018 174.879 174.900 -0.004 0.000 0.979 390 G CA 0.563 45.661 45.100 -0.004 0.000 0.663 390 G HN 0.699 nan 8.290 nan 0.000 0.533 391 I N 0.354 120.922 120.570 -0.003 0.000 2.436 391 I HA 0.332 4.500 4.170 -0.004 0.000 0.289 391 I C 0.246 176.362 176.117 -0.003 0.000 1.010 391 I CA -0.979 60.319 61.300 -0.003 0.000 1.098 391 I CB 1.871 39.869 38.000 -0.002 0.000 1.266 391 I HN 0.041 nan 8.210 nan 0.000 0.434 392 Q N 5.471 125.268 119.800 -0.004 0.000 2.288 392 Q HA 0.666 5.003 4.340 -0.004 0.000 0.254 392 Q C -1.187 174.811 176.000 -0.003 0.000 0.932 392 Q CA -0.087 55.713 55.803 -0.004 0.000 0.902 392 Q CB 1.786 30.519 28.738 -0.007 0.000 1.203 392 Q HN 0.847 nan 8.270 nan 0.000 0.415 393 A N 0.000 122.818 122.820 -0.003 0.000 2.254 393 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 393 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 393 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 393 A HN 0.000 nan 8.150 nan 0.000 0.486