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 2xdl_1_A DATA FIRST_RESID 17 DATA SEQUENCE VETFAFQAEI AQLMSLIINT FYSNKEIFLR ELISNSSDAL DKIRYESLTD DATA SEQUENCE PSKLDSGKEL HINLIPNKQD RTLTIVDTGI GMTKADLINN LGTIAKSGTK DATA SEQUENCE AFMEALQAGA DISMIGQFGV GFYSAYLVAE KVTVITKHND DEQYAWESSA DATA SEQUENCE GGSFTVRTDT GEPMGRGTKV ILHLKEDQTE YLEERRIKEI VKKHSQFIGY DATA SEQUENCE PITLFVEK 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.069 176.094 -0.042 0.000 1.182 17 V CA 0.000 62.302 62.300 0.003 0.000 1.235 17 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 18 E N 2.090 122.276 120.200 -0.024 0.000 2.197 18 E HA 0.621 4.971 4.350 0.000 0.000 0.281 18 E C -0.574 175.874 176.600 -0.253 0.000 0.995 18 E CA -0.502 55.796 56.400 -0.170 0.000 0.808 18 E CB 2.061 31.687 29.700 -0.124 0.000 1.093 18 E HN 0.653 nan 8.360 nan 0.000 0.394 19 T N 3.425 117.716 114.554 -0.439 0.000 2.771 19 T HA 0.466 4.816 4.350 0.000 0.000 0.281 19 T C -0.775 173.502 174.700 -0.705 0.000 0.982 19 T CA -0.451 61.392 62.100 -0.429 0.000 0.978 19 T CB 0.252 68.945 68.868 -0.291 0.000 0.930 19 T HN 0.194 nan 8.240 nan 0.000 0.447 20 F N 1.041 120.549 119.950 -0.736 0.000 2.579 20 F HA 0.722 5.249 4.527 0.000 0.000 0.324 20 F C 0.397 175.737 175.800 -0.768 0.000 1.058 20 F CA -1.341 56.180 58.000 -0.799 0.000 0.944 20 F CB 1.333 39.545 39.000 -1.313 0.000 1.245 20 F HN 0.582 nan 8.300 nan 0.000 0.477 21 A N 1.462 124.148 122.820 -0.223 0.000 2.301 21 A HA 0.647 4.967 4.320 0.000 0.000 0.312 21 A C -0.937 176.674 177.584 0.045 0.000 1.182 21 A CA -0.413 51.560 52.037 -0.107 0.000 0.826 21 A CB -0.021 18.975 19.000 -0.008 0.000 1.134 21 A HN 0.502 nan 8.150 nan 0.000 0.501 22 F N 0.952 121.050 119.950 0.248 0.000 2.545 22 F HA 0.113 4.640 4.527 0.000 0.000 0.348 22 F C 1.466 177.373 175.800 0.178 0.000 1.163 22 F CA 0.775 58.968 58.000 0.321 0.000 1.331 22 F CB 0.545 39.687 39.000 0.235 0.000 1.138 22 F HN 0.611 nan 8.300 nan 0.000 0.602 23 Q N 1.222 121.245 119.800 0.373 0.000 2.395 23 Q HA 0.167 4.507 4.340 0.000 0.000 0.271 23 Q C 1.170 177.266 176.000 0.160 0.000 1.026 23 Q CA 0.179 56.105 55.803 0.205 0.000 0.900 23 Q CB 0.792 29.621 28.738 0.151 0.000 1.266 23 Q HN 0.858 nan 8.270 nan 0.000 0.430 24 A N 2.958 125.837 122.820 0.098 0.000 1.917 24 A HA -0.280 4.040 4.320 0.000 0.000 0.219 24 A C 1.651 179.246 177.584 0.018 0.000 1.182 24 A CA 2.078 54.150 52.037 0.059 0.000 0.633 24 A CB -0.367 18.655 19.000 0.037 0.000 0.819 24 A HN 0.837 nan 8.150 nan 0.000 0.448 25 E N -0.532 119.671 120.200 0.006 0.000 2.204 25 E HA -0.102 4.248 4.350 0.000 0.000 0.194 25 E C 1.597 178.145 176.600 -0.088 0.000 0.989 25 E CA 0.992 57.372 56.400 -0.034 0.000 0.824 25 E CB -0.277 29.409 29.700 -0.024 0.000 0.756 25 E HN 0.630 nan 8.360 nan 0.000 0.477 26 I N 0.480 120.996 120.570 -0.091 0.000 2.406 26 I HA -0.096 4.074 4.170 0.000 0.000 0.249 26 I C 2.118 178.034 176.117 -0.336 0.000 1.122 26 I CA 0.889 62.033 61.300 -0.260 0.000 1.431 26 I CB -0.676 37.208 38.000 -0.193 0.000 1.087 26 I HN 0.058 nan 8.210 nan 0.000 0.424 27 A N -0.354 122.365 122.820 -0.169 0.000 1.908 27 A HA -0.292 4.028 4.320 0.000 0.000 0.218 27 A C 2.344 179.836 177.584 -0.154 0.000 1.181 27 A CA 1.962 53.901 52.037 -0.162 0.000 0.627 27 A CB -0.738 18.281 19.000 0.033 0.000 0.818 27 A HN 0.522 nan 8.150 nan 0.000 0.445 28 Q N -0.950 118.783 119.800 -0.111 0.000 2.079 28 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 28 Q C 2.025 177.954 176.000 -0.118 0.000 0.974 28 Q CA 1.561 57.307 55.803 -0.094 0.000 0.840 28 Q CB -0.224 28.471 28.738 -0.071 0.000 0.898 28 Q HN 0.579 nan 8.270 nan 0.000 0.430 29 L N 0.413 121.543 121.223 -0.154 0.000 2.012 29 L HA -0.188 4.152 4.340 0.000 0.000 0.210 29 L C 2.143 178.933 176.870 -0.133 0.000 1.073 29 L CA 1.858 56.617 54.840 -0.134 0.000 0.748 29 L CB -0.367 41.571 42.059 -0.202 0.000 0.891 29 L HN 0.298 nan 8.230 nan 0.000 0.431 30 M N -1.521 117.938 119.600 -0.236 0.000 2.117 30 M HA -0.199 4.281 4.480 0.000 0.000 0.262 30 M C 2.485 178.705 176.300 -0.134 0.000 1.065 30 M CA 1.847 57.012 55.300 -0.225 0.000 1.114 30 M CB -0.525 31.813 32.600 -0.437 0.000 1.361 30 M HN 0.316 nan 8.290 nan 0.000 0.408 31 S N 0.880 116.507 115.700 -0.121 0.000 2.368 31 S HA -0.121 4.349 4.470 0.000 0.000 0.225 31 S C 1.789 176.366 174.600 -0.037 0.000 1.030 31 S CA 1.129 59.290 58.200 -0.065 0.000 0.999 31 S CB -0.314 62.852 63.200 -0.058 0.000 0.844 31 S HN 0.454 nan 8.310 nan 0.000 0.459 32 L N 0.763 121.956 121.223 -0.050 0.000 2.017 32 L HA -0.073 4.267 4.340 0.000 0.000 0.208 32 L C 2.030 178.895 176.870 -0.009 0.000 1.073 32 L CA 1.536 56.350 54.840 -0.043 0.000 0.745 32 L CB -0.304 41.706 42.059 -0.082 0.000 0.894 32 L HN 0.349 nan 8.230 nan 0.000 0.432 33 I N -0.135 120.445 120.570 0.017 0.000 2.226 33 I HA -0.339 3.831 4.170 0.000 0.000 0.245 33 I C 2.331 178.493 176.117 0.074 0.000 1.100 33 I CA 1.517 62.853 61.300 0.060 0.000 1.374 33 I CB -0.168 37.895 38.000 0.105 0.000 1.057 33 I HN 0.267 nan 8.210 nan 0.000 0.413 34 I N 0.475 121.081 120.570 0.060 0.000 2.353 34 I HA -0.214 3.956 4.170 0.000 0.000 0.248 34 I C 1.945 178.104 176.117 0.071 0.000 1.119 34 I CA 1.084 62.428 61.300 0.074 0.000 1.417 34 I CB -0.330 37.703 38.000 0.054 0.000 1.078 34 I HN 0.282 nan 8.210 nan 0.000 0.421 35 N N -0.017 118.715 118.700 0.053 0.000 2.368 35 N HA 0.002 4.742 4.740 0.000 0.000 0.176 35 N C 0.542 176.105 175.510 0.087 0.000 1.021 35 N CA 0.500 53.587 53.050 0.060 0.000 0.888 35 N CB -0.185 38.323 38.487 0.034 0.000 0.995 35 N HN 0.175 nan 8.380 nan 0.000 0.437 36 T N 1.766 116.367 114.554 0.079 0.000 2.916 36 T HA 0.009 4.359 4.350 0.000 0.000 0.303 36 T C -0.030 174.780 174.700 0.183 0.000 1.025 36 T CA -0.287 61.878 62.100 0.108 0.000 1.142 36 T CB 0.229 69.127 68.868 0.050 0.000 0.947 36 T HN 0.008 nan 8.240 nan 0.000 0.544 37 F N 5.083 125.090 119.950 0.095 0.000 2.502 37 F HA 0.398 4.925 4.527 0.000 0.000 0.371 37 F C -0.510 175.406 175.800 0.193 0.000 1.083 37 F CA -0.994 57.071 58.000 0.109 0.000 1.174 37 F CB -0.073 38.969 39.000 0.069 0.000 1.096 37 F HN 0.571 nan 8.300 nan 0.000 0.545 38 Y N 4.857 124.744 120.300 -0.687 0.000 2.265 38 Y HA 0.210 4.760 4.550 0.000 0.000 0.325 38 Y C -0.022 175.615 175.900 -0.439 0.000 1.190 38 Y CA -0.679 57.142 58.100 -0.464 0.000 1.224 38 Y CB 0.657 39.021 38.460 -0.159 0.000 1.200 38 Y HN 0.494 nan 8.280 nan 0.000 0.421 39 S N 2.828 117.965 115.700 -0.939 0.000 2.402 39 S HA -0.140 4.330 4.470 0.000 0.000 0.229 39 S C 1.024 175.282 174.600 -0.569 0.000 1.021 39 S CA 1.047 58.870 58.200 -0.628 0.000 0.974 39 S CB -0.218 62.750 63.200 -0.386 0.000 0.800 39 S HN 0.774 nan 8.310 nan 0.000 0.484 40 N N 1.538 119.692 118.700 -0.910 0.000 3.167 40 N HA 0.035 4.775 4.740 0.000 0.000 0.318 40 N C 0.746 176.091 175.510 -0.274 0.000 1.268 40 N CA -0.091 52.654 53.050 -0.508 0.000 1.197 40 N CB 0.005 38.285 38.487 -0.345 0.000 1.464 40 N HN 0.335 nan 8.380 nan 0.000 0.555 41 K N 0.381 120.703 120.400 -0.129 0.000 2.288 41 K HA -0.157 4.163 4.320 0.000 0.000 0.201 41 K C 1.755 178.449 176.600 0.156 0.000 1.048 41 K CA 0.868 57.205 56.287 0.084 0.000 0.956 41 K CB 0.111 32.660 32.500 0.082 0.000 0.746 41 K HN 0.549 nan 8.250 nan 0.000 0.461 42 E N 1.811 122.091 120.200 0.134 0.000 2.267 42 E HA -0.227 4.123 4.350 0.000 0.000 0.197 42 E C 1.782 178.272 176.600 -0.182 0.000 0.998 42 E CA 1.342 57.770 56.400 0.048 0.000 0.830 42 E CB -0.672 29.157 29.700 0.215 0.000 0.751 42 E HN 0.443 nan 8.360 nan 0.000 0.491 43 I N 0.430 120.936 120.570 -0.108 0.000 2.657 43 I HA -0.175 3.995 4.170 0.000 0.000 0.261 43 I C 2.310 178.267 176.117 -0.266 0.000 1.212 43 I CA 0.993 62.141 61.300 -0.253 0.000 1.453 43 I CB -1.148 36.749 38.000 -0.171 0.000 1.092 43 I HN 0.190 nan 8.210 nan 0.000 0.452 44 F N 0.874 120.717 119.950 -0.177 0.000 2.154 44 F HA -0.190 4.337 4.527 -0.000 0.000 0.301 44 F C 1.971 177.657 175.800 -0.190 0.000 1.087 44 F CA 1.580 59.462 58.000 -0.197 0.000 1.274 44 F CB -1.266 37.584 39.000 -0.250 0.000 1.009 44 F HN 0.202 nan 8.300 nan 0.000 0.485 45 L N 1.315 121.585 121.223 -1.588 0.000 2.056 45 L HA -0.065 4.275 4.340 0.000 0.000 0.207 45 L C 2.815 179.416 176.870 -0.449 0.000 1.078 45 L CA 1.906 56.114 54.840 -1.053 0.000 0.749 45 L CB -0.989 40.429 42.059 -1.068 0.000 0.901 45 L HN 0.352 nan 8.230 nan 0.000 0.433 46 R N -0.723 119.551 120.500 -0.377 0.000 2.081 46 R HA -0.161 4.179 4.340 0.000 0.000 0.235 46 R C 1.911 178.114 176.300 -0.163 0.000 1.131 46 R CA 1.539 57.513 56.100 -0.211 0.000 0.960 46 R CB -0.192 29.970 30.300 -0.229 0.000 0.856 46 R HN 0.394 nan 8.270 nan 0.000 0.436 47 E N 0.957 121.051 120.200 -0.177 0.000 2.072 47 E HA -0.153 4.197 4.350 0.000 0.000 0.191 47 E C 2.186 178.735 176.600 -0.085 0.000 0.985 47 E CA 1.043 57.374 56.400 -0.114 0.000 0.801 47 E CB -0.239 29.402 29.700 -0.100 0.000 0.750 47 E HN 0.428 nan 8.360 nan 0.000 0.452 48 L N 0.396 121.561 121.223 -0.097 0.000 2.027 48 L HA -0.101 4.239 4.340 0.000 0.000 0.206 48 L C 2.615 179.444 176.870 -0.067 0.000 1.074 48 L CA 0.810 55.615 54.840 -0.059 0.000 0.745 48 L CB -0.439 41.596 42.059 -0.042 0.000 0.898 48 L HN 0.057 nan 8.230 nan 0.000 0.433 49 I N -0.422 120.095 120.570 -0.090 0.000 2.208 49 I HA -0.335 3.835 4.170 0.000 0.000 0.245 49 I C 2.892 178.985 176.117 -0.041 0.000 1.097 49 I CA 1.624 62.884 61.300 -0.067 0.000 1.363 49 I CB -0.252 37.708 38.000 -0.067 0.000 1.051 49 I HN 0.287 nan 8.210 nan 0.000 0.413 50 S N 1.069 116.744 115.700 -0.042 0.000 2.383 50 S HA -0.175 4.295 4.470 0.000 0.000 0.227 50 S C 1.853 176.435 174.600 -0.030 0.000 1.026 50 S CA 1.585 59.771 58.200 -0.023 0.000 0.981 50 S CB -0.290 62.893 63.200 -0.029 0.000 0.818 50 S HN 0.396 nan 8.310 nan 0.000 0.472 51 N N 1.532 120.206 118.700 -0.043 0.000 2.120 51 N HA 0.010 4.750 4.740 0.000 0.000 0.188 51 N C 1.982 177.452 175.510 -0.067 0.000 1.024 51 N CA 1.487 54.506 53.050 -0.052 0.000 0.852 51 N CB -0.936 37.521 38.487 -0.049 0.000 1.003 51 N HN 0.396 nan 8.380 nan 0.000 0.424 52 S N 0.198 115.854 115.700 -0.073 0.000 2.359 52 S HA -0.136 4.334 4.470 0.000 0.000 0.224 52 S C 2.095 176.617 174.600 -0.130 0.000 1.035 52 S CA 1.223 59.359 58.200 -0.106 0.000 1.018 52 S CB -0.464 62.670 63.200 -0.109 0.000 0.876 52 S HN 0.389 nan 8.310 nan 0.000 0.448 53 S N 1.244 116.905 115.700 -0.066 0.000 2.370 53 S HA -0.189 4.281 4.470 0.000 0.000 0.226 53 S C 1.479 176.077 174.600 -0.003 0.000 1.033 53 S CA 1.611 59.810 58.200 -0.002 0.000 1.011 53 S CB -0.598 62.678 63.200 0.127 0.000 0.852 53 S HN 0.411 nan 8.310 nan 0.000 0.457 54 D N 1.192 121.584 120.400 -0.013 0.000 2.117 54 D HA 0.012 4.652 4.640 0.000 0.000 0.197 54 D C 2.186 178.464 176.300 -0.037 0.000 0.987 54 D CA 1.290 55.282 54.000 -0.014 0.000 0.829 54 D CB -0.648 40.135 40.800 -0.028 0.000 0.961 54 D HN 0.490 nan 8.370 nan 0.000 0.460 55 A N 0.357 123.133 122.820 -0.074 0.000 1.930 55 A HA -0.083 4.237 4.320 0.000 0.000 0.217 55 A C 2.338 179.859 177.584 -0.105 0.000 1.175 55 A CA 0.776 52.764 52.037 -0.081 0.000 0.627 55 A CB -0.657 18.286 19.000 -0.096 0.000 0.815 55 A HN 0.194 nan 8.150 nan 0.000 0.443 56 L N -0.550 120.555 121.223 -0.196 0.000 2.056 56 L HA -0.167 4.173 4.340 0.000 0.000 0.207 56 L C 2.061 178.885 176.870 -0.077 0.000 1.078 56 L CA 1.307 55.961 54.840 -0.310 0.000 0.749 56 L CB -0.555 40.938 42.059 -0.943 0.000 0.901 56 L HN 0.271 nan 8.230 nan 0.000 0.433 57 D N 0.235 120.661 120.400 0.044 0.000 2.123 57 D HA -0.182 4.458 4.640 0.000 0.000 0.196 57 D C 2.174 178.543 176.300 0.114 0.000 0.992 57 D CA 1.190 55.283 54.000 0.155 0.000 0.833 57 D CB -0.059 40.815 40.800 0.123 0.000 0.954 57 D HN 0.249 nan 8.370 nan 0.000 0.455 58 K N -0.003 120.431 120.400 0.057 0.000 2.009 58 K HA -0.141 4.179 4.320 0.000 0.000 0.210 58 K C 2.169 178.822 176.600 0.090 0.000 1.049 58 K CA 0.685 57.014 56.287 0.071 0.000 0.929 58 K CB -0.228 32.290 32.500 0.030 0.000 0.714 58 K HN 0.074 nan 8.250 nan 0.000 0.440 59 I N 1.476 122.064 120.570 0.030 0.000 2.315 59 I HA -0.234 3.936 4.170 0.000 0.000 0.248 59 I C 2.406 178.550 176.117 0.045 0.000 1.117 59 I CA 1.288 62.593 61.300 0.009 0.000 1.404 59 I CB -0.176 37.799 38.000 -0.043 0.000 1.071 59 I HN 0.054 nan 8.210 nan 0.000 0.419 60 R N -0.856 119.694 120.500 0.082 0.000 2.083 60 R HA -0.278 4.062 4.340 0.000 0.000 0.237 60 R C 2.490 178.854 176.300 0.107 0.000 1.137 60 R CA 2.058 58.222 56.100 0.106 0.000 0.951 60 R CB -0.760 29.644 30.300 0.174 0.000 0.851 60 R HN 0.459 nan 8.270 nan 0.000 0.434 61 Y N 1.717 122.036 120.300 0.031 0.000 2.165 61 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 61 Y C 1.870 177.778 175.900 0.012 0.000 1.155 61 Y CA 2.111 60.224 58.100 0.021 0.000 1.164 61 Y CB -0.063 38.409 38.460 0.019 0.000 0.978 61 Y HN 0.209 nan 8.280 nan 0.000 0.513 62 E N -0.654 119.564 120.200 0.030 0.000 2.110 62 E HA -0.202 4.148 4.350 0.000 0.000 0.193 62 E C 2.318 178.859 176.600 -0.099 0.000 0.988 62 E CA 1.497 57.867 56.400 -0.051 0.000 0.804 62 E CB -0.304 29.407 29.700 0.018 0.000 0.745 62 E HN 0.579 nan 8.360 nan 0.000 0.458 63 S N 1.020 116.683 115.700 -0.061 0.000 2.442 63 S HA -0.094 4.376 4.470 0.000 0.000 0.236 63 S C 2.042 176.593 174.600 -0.082 0.000 1.007 63 S CA 0.538 58.706 58.200 -0.054 0.000 0.965 63 S CB -0.422 62.765 63.200 -0.021 0.000 0.773 63 S HN 0.187 nan 8.310 nan 0.000 0.504 64 L N 1.627 122.767 121.223 -0.138 0.000 2.131 64 L HA -0.049 4.291 4.340 0.000 0.000 0.210 64 L C 2.745 179.527 176.870 -0.147 0.000 1.092 64 L CA 1.620 56.368 54.840 -0.152 0.000 0.759 64 L CB -0.965 40.961 42.059 -0.222 0.000 0.903 64 L HN 0.654 nan 8.230 nan 0.000 0.435 65 T N -6.060 108.392 114.554 -0.169 0.000 3.010 65 T HA 0.089 4.439 4.350 0.000 0.000 0.257 65 T C 0.219 174.873 174.700 -0.077 0.000 1.020 65 T CA -0.263 61.764 62.100 -0.121 0.000 0.938 65 T CB 0.362 69.146 68.868 -0.139 0.000 1.049 65 T HN 0.012 nan 8.240 nan 0.000 0.522 66 D N 1.165 121.522 120.400 -0.072 0.000 2.411 66 D HA 0.349 4.989 4.640 0.000 0.000 0.239 66 D C -2.447 173.830 176.300 -0.038 0.000 1.307 66 D CA -2.030 51.943 54.000 -0.046 0.000 0.930 66 D CB 1.881 42.659 40.800 -0.037 0.000 1.395 66 D HN -0.159 nan 8.370 nan 0.000 0.536 67 P HA -0.142 nan 4.420 nan 0.000 0.219 67 P C 1.411 178.699 177.300 -0.020 0.000 1.146 67 P CA 1.071 64.156 63.100 -0.025 0.000 0.808 67 P CB 0.211 31.898 31.700 -0.021 0.000 0.779 68 S N -1.016 114.673 115.700 -0.018 0.000 2.474 68 S HA -0.105 4.365 4.470 0.000 0.000 0.235 68 S C 1.789 176.379 174.600 -0.018 0.000 0.997 68 S CA 0.748 58.939 58.200 -0.015 0.000 0.949 68 S CB -0.804 62.389 63.200 -0.011 0.000 0.766 68 S HN 0.050 nan 8.310 nan 0.000 0.517 69 K N 1.291 121.677 120.400 -0.023 0.000 2.211 69 K HA 0.088 4.408 4.320 0.000 0.000 0.204 69 K C 1.484 178.064 176.600 -0.032 0.000 1.047 69 K CA 0.846 57.115 56.287 -0.031 0.000 0.935 69 K CB -0.482 31.997 32.500 -0.035 0.000 0.728 69 K HN 0.506 nan 8.250 nan 0.000 0.452 70 L N 0.857 122.066 121.223 -0.023 0.000 2.629 70 L HA 0.008 4.348 4.340 0.000 0.000 0.230 70 L C 0.899 177.761 176.870 -0.013 0.000 1.151 70 L CA -0.160 54.670 54.840 -0.017 0.000 0.924 70 L CB -0.081 41.972 42.059 -0.009 0.000 1.137 70 L HN -0.069 nan 8.230 nan 0.000 0.457 71 D N 0.356 120.747 120.400 -0.014 0.000 2.178 71 D HA -0.153 4.487 4.640 0.000 0.000 0.201 71 D C 2.150 178.445 176.300 -0.008 0.000 0.980 71 D CA 1.564 55.558 54.000 -0.010 0.000 0.842 71 D CB 0.104 40.899 40.800 -0.008 0.000 0.948 71 D HN 0.300 nan 8.370 nan 0.000 0.472 72 S N -0.819 114.873 115.700 -0.013 0.000 2.660 72 S HA 0.347 4.817 4.470 0.000 0.000 0.223 72 S C 0.941 175.538 174.600 -0.005 0.000 0.963 72 S CA 0.180 58.374 58.200 -0.010 0.000 0.932 72 S CB 0.188 63.376 63.200 -0.020 0.000 0.775 72 S HN 0.266 nan 8.310 nan 0.000 0.531 73 G N 0.695 109.493 108.800 -0.003 0.000 2.414 73 G HA2 0.086 4.046 3.960 0.000 0.000 0.213 73 G HA3 0.086 4.046 3.960 0.000 0.000 0.213 73 G C -0.155 174.748 174.900 0.005 0.000 1.444 73 G CA -0.836 44.267 45.100 0.006 0.000 1.076 73 G HN 0.104 nan 8.290 nan 0.000 0.638 74 K N 0.218 120.619 120.400 0.001 0.000 2.243 74 K HA 0.039 4.359 4.320 0.000 0.000 0.201 74 K C 1.059 177.662 176.600 0.005 0.000 1.051 74 K CA 0.485 56.772 56.287 0.001 0.000 0.970 74 K CB 0.451 32.948 32.500 -0.005 0.000 0.755 74 K HN 0.570 nan 8.250 nan 0.000 0.465 75 E N 1.621 121.815 120.200 -0.010 0.000 2.289 75 E HA 0.114 4.464 4.350 0.000 0.000 0.278 75 E C -1.019 175.614 176.600 0.055 0.000 1.032 75 E CA -0.170 56.208 56.400 -0.036 0.000 0.854 75 E CB 0.576 30.163 29.700 -0.188 0.000 1.046 75 E HN 0.079 nan 8.360 nan 0.000 0.409 76 L N 6.744 128.031 121.223 0.106 0.000 2.295 76 L HA 0.446 4.786 4.340 0.000 0.000 0.281 76 L C -0.210 176.827 176.870 0.278 0.000 1.018 76 L CA -0.451 54.480 54.840 0.151 0.000 0.841 76 L CB 0.398 42.557 42.059 0.167 0.000 1.218 76 L HN 0.703 nan 8.230 nan 0.000 0.424 77 H N 1.979 121.043 119.070 -0.011 0.000 2.918 77 H HA 0.721 5.277 4.556 0.000 0.000 0.303 77 H C -1.435 173.881 175.328 -0.021 0.000 1.380 77 H CA -1.162 54.910 56.048 0.040 0.000 1.134 77 H CB 1.681 31.492 29.762 0.083 0.000 1.842 77 H HN 0.273 nan 8.280 nan 0.000 0.533 78 I N 0.961 121.434 120.570 -0.161 0.000 2.533 78 I HA 0.298 4.468 4.170 0.000 0.000 0.290 78 I C -1.056 174.934 176.117 -0.213 0.000 1.056 78 I CA -0.592 60.571 61.300 -0.228 0.000 1.057 78 I CB 2.076 40.023 38.000 -0.088 0.000 1.240 78 I HN 0.583 nan 8.210 nan 0.000 0.423 79 N N 6.143 124.682 118.700 -0.267 0.000 2.370 79 N HA 0.681 5.421 4.740 0.000 0.000 0.303 79 N C -1.409 173.954 175.510 -0.245 0.000 1.103 79 N CA -0.786 52.136 53.050 -0.213 0.000 0.848 79 N CB 2.271 40.537 38.487 -0.368 0.000 1.235 79 N HN 0.330 nan 8.380 nan 0.000 0.496 80 L N 2.886 123.993 121.223 -0.193 0.000 2.325 80 L HA 0.556 4.896 4.340 0.000 0.000 0.281 80 L C -0.843 175.892 176.870 -0.225 0.000 1.004 80 L CA -0.556 54.191 54.840 -0.155 0.000 0.823 80 L CB 1.157 43.190 42.059 -0.043 0.000 1.236 80 L HN 0.449 nan 8.230 nan 0.000 0.415 81 I N 5.096 125.510 120.570 -0.260 0.000 2.466 81 I HA 0.327 4.497 4.170 0.000 0.000 0.279 81 I C -2.375 173.689 176.117 -0.090 0.000 1.033 81 I CA -1.780 59.368 61.300 -0.254 0.000 1.123 81 I CB 1.802 39.539 38.000 -0.439 0.000 1.237 81 I HN 0.298 nan 8.210 nan 0.000 0.460 82 P HA 0.211 nan 4.420 nan 0.000 0.282 82 P C -0.948 176.364 177.300 0.020 0.000 1.249 82 P CA -0.489 62.620 63.100 0.015 0.000 0.806 82 P CB 1.218 32.946 31.700 0.046 0.000 0.984 83 N N 2.223 120.929 118.700 0.009 0.000 2.607 83 N HA 0.108 4.848 4.740 0.000 0.000 0.271 83 N C 0.444 175.964 175.510 0.016 0.000 1.142 83 N CA -0.302 52.758 53.050 0.016 0.000 0.810 83 N CB 0.916 39.407 38.487 0.006 0.000 1.306 83 N HN 0.130 nan 8.380 nan 0.000 0.536 84 K N 1.172 121.586 120.400 0.023 0.000 2.211 84 K HA -0.104 4.216 4.320 0.000 0.000 0.203 84 K C 1.134 177.747 176.600 0.022 0.000 1.050 84 K CA 1.221 57.521 56.287 0.021 0.000 0.945 84 K CB 0.387 32.900 32.500 0.020 0.000 0.732 84 K HN 0.394 nan 8.250 nan 0.000 0.451 85 Q N 0.971 120.785 119.800 0.024 0.000 2.020 85 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 85 Q C 1.302 177.319 176.000 0.029 0.000 0.982 85 Q CA 1.599 57.417 55.803 0.026 0.000 0.838 85 Q CB -0.120 28.634 28.738 0.027 0.000 0.899 85 Q HN 0.241 nan 8.270 nan 0.000 0.423 86 D N -0.734 119.684 120.400 0.029 0.000 2.348 86 D HA 0.025 4.665 4.640 0.000 0.000 0.211 86 D C -0.067 176.257 176.300 0.040 0.000 0.998 86 D CA 0.147 54.171 54.000 0.039 0.000 0.873 86 D CB 0.138 40.958 40.800 0.033 0.000 0.925 86 D HN 0.134 nan 8.370 nan 0.000 0.524 87 R N 0.559 121.073 120.500 0.024 0.000 3.423 87 R HA -0.154 4.186 4.340 0.000 0.000 0.271 87 R C -0.940 175.354 176.300 -0.010 0.000 1.093 87 R CA 0.926 57.037 56.100 0.019 0.000 0.730 87 R CB -2.249 28.072 30.300 0.035 0.000 1.190 87 R HN 0.352 nan 8.270 nan 0.000 0.437 88 T N -1.922 112.607 114.554 -0.042 0.000 2.863 88 T HA 0.626 4.976 4.350 0.000 0.000 0.285 88 T C -0.458 174.197 174.700 -0.075 0.000 1.009 88 T CA -1.105 60.927 62.100 -0.114 0.000 0.989 88 T CB 2.254 71.001 68.868 -0.201 0.000 1.004 88 T HN 0.153 nan 8.240 nan 0.000 0.455 89 L N 2.377 123.551 121.223 -0.083 0.000 2.325 89 L HA 0.672 5.013 4.340 0.000 0.000 0.281 89 L C -0.502 176.324 176.870 -0.073 0.000 1.004 89 L CA -0.011 54.807 54.840 -0.036 0.000 0.823 89 L CB 1.686 43.770 42.059 0.041 0.000 1.236 89 L HN 0.941 nan 8.230 nan 0.000 0.415 90 T N 6.252 120.751 114.554 -0.092 0.000 2.797 90 T HA 0.621 4.971 4.350 0.000 0.000 0.279 90 T C -0.374 174.252 174.700 -0.122 0.000 0.991 90 T CA -0.043 61.990 62.100 -0.113 0.000 0.979 90 T CB 0.936 69.722 68.868 -0.136 0.000 0.943 90 T HN 0.354 nan 8.240 nan 0.000 0.444 91 I N 3.597 124.109 120.570 -0.096 0.000 2.359 91 I HA 0.358 4.528 4.170 0.000 0.000 0.284 91 I C -0.354 175.690 176.117 -0.122 0.000 1.018 91 I CA -0.547 60.690 61.300 -0.105 0.000 1.173 91 I CB 1.268 39.228 38.000 -0.066 0.000 1.326 91 I HN 0.318 nan 8.210 nan 0.000 0.462 92 V N 5.124 124.935 119.914 -0.171 0.000 2.459 92 V HA 0.629 4.749 4.120 0.000 0.000 0.295 92 V C -0.483 175.490 176.094 -0.201 0.000 1.029 92 V CA -0.629 61.568 62.300 -0.171 0.000 0.874 92 V CB 1.663 33.367 31.823 -0.199 0.000 0.985 92 V HN 0.836 nan 8.190 nan 0.000 0.438 93 D N 1.165 121.464 120.400 -0.168 0.000 2.477 93 D HA 0.553 5.193 4.640 0.000 0.000 0.234 93 D C 0.163 176.379 176.300 -0.141 0.000 1.048 93 D CA -0.449 53.438 54.000 -0.188 0.000 0.959 93 D CB 1.953 42.650 40.800 -0.171 0.000 1.408 93 D HN 0.526 nan 8.370 nan 0.000 0.496 94 T N -2.046 112.439 114.554 -0.116 0.000 3.275 94 T HA 0.529 4.879 4.350 0.000 0.000 0.265 94 T C 0.882 175.534 174.700 -0.080 0.000 0.978 94 T CA -0.558 61.514 62.100 -0.046 0.000 0.923 94 T CB -0.257 68.650 68.868 0.064 0.000 1.126 94 T HN 0.540 nan 8.240 nan 0.000 0.538 95 G N 0.880 109.608 108.800 -0.120 0.000 2.486 95 G HA2 0.430 4.390 3.960 0.000 0.000 0.272 95 G HA3 0.430 4.390 3.960 0.000 0.000 0.272 95 G C 0.847 175.687 174.900 -0.099 0.000 1.426 95 G CA -0.742 44.281 45.100 -0.129 0.000 1.058 95 G HN 0.417 nan 8.290 nan 0.000 0.531 96 I N -0.089 120.426 120.570 -0.091 0.000 2.567 96 I HA 0.119 4.289 4.170 0.000 0.000 0.257 96 I C 1.494 177.542 176.117 -0.115 0.000 1.184 96 I CA 1.518 62.747 61.300 -0.118 0.000 1.451 96 I CB -0.529 37.434 38.000 -0.062 0.000 1.089 96 I HN 0.953 nan 8.210 nan 0.000 0.441 97 G N 0.697 109.477 108.800 -0.034 0.000 2.855 97 G HA2 -0.271 3.689 3.960 0.000 0.000 0.352 97 G HA3 -0.271 3.689 3.960 0.000 0.000 0.352 97 G C -0.479 174.509 174.900 0.148 0.000 1.415 97 G CA -0.199 44.919 45.100 0.030 0.000 0.871 97 G HN 0.230 nan 8.290 nan 0.000 0.543 98 M N 0.706 120.377 119.600 0.119 0.000 2.530 98 M HA 0.524 5.004 4.480 0.000 0.000 0.307 98 M C 0.821 177.146 176.300 0.042 0.000 1.161 98 M CA -0.377 54.952 55.300 0.048 0.000 0.903 98 M CB 2.606 35.157 32.600 -0.081 0.000 1.711 98 M HN 1.067 nan 8.290 nan 0.000 0.451 99 T N -2.131 112.354 114.554 -0.114 0.000 2.788 99 T HA 0.294 4.644 4.350 0.000 0.000 0.280 99 T C 0.892 175.471 174.700 -0.202 0.000 0.984 99 T CA -0.680 61.350 62.100 -0.117 0.000 0.972 99 T CB 1.246 69.977 68.868 -0.230 0.000 1.039 99 T HN 0.817 nan 8.240 nan 0.000 0.530 100 K N 0.082 120.263 120.400 -0.365 0.000 2.097 100 K HA -0.092 4.228 4.320 0.000 0.000 0.206 100 K C 2.400 178.803 176.600 -0.329 0.000 1.049 100 K CA 1.236 57.131 56.287 -0.654 0.000 0.933 100 K CB -0.836 31.178 32.500 -0.811 0.000 0.717 100 K HN 0.706 nan 8.250 nan 0.000 0.442 101 A N 1.606 124.296 122.820 -0.217 0.000 1.902 101 A HA -0.190 4.130 4.320 0.000 0.000 0.217 101 A C 1.691 179.180 177.584 -0.158 0.000 1.181 101 A CA 1.920 53.865 52.037 -0.153 0.000 0.623 101 A CB -0.534 18.402 19.000 -0.107 0.000 0.818 101 A HN 0.382 nan 8.150 nan 0.000 0.443 102 D N 0.132 120.428 120.400 -0.173 0.000 2.104 102 D HA -0.136 4.504 4.640 0.000 0.000 0.194 102 D C 2.006 178.175 176.300 -0.219 0.000 0.994 102 D CA 1.079 54.975 54.000 -0.173 0.000 0.830 102 D CB -0.364 40.336 40.800 -0.167 0.000 0.959 102 D HN 0.439 nan 8.370 nan 0.000 0.452 103 L N 0.503 121.583 121.223 -0.239 0.000 1.989 103 L HA -0.182 4.159 4.340 0.000 0.000 0.211 103 L C 2.619 179.333 176.870 -0.260 0.000 1.071 103 L CA 0.936 55.609 54.840 -0.279 0.000 0.749 103 L CB -0.368 41.590 42.059 -0.168 0.000 0.890 103 L HN 0.024 nan 8.230 nan 0.000 0.431 104 I N -0.363 120.079 120.570 -0.213 0.000 2.286 104 I HA -0.268 3.902 4.170 0.000 0.000 0.248 104 I C 1.079 177.114 176.117 -0.137 0.000 1.115 104 I CA 0.991 62.163 61.300 -0.212 0.000 1.392 104 I CB -0.294 37.532 38.000 -0.291 0.000 1.065 104 I HN 0.296 nan 8.210 nan 0.000 0.418 105 N N 3.286 121.912 118.700 -0.124 0.000 3.243 105 N HA -0.010 4.730 4.740 0.000 0.000 0.310 105 N C -0.564 174.895 175.510 -0.084 0.000 1.313 105 N CA 0.233 53.240 53.050 -0.071 0.000 1.204 105 N CB -0.335 38.116 38.487 -0.061 0.000 1.483 105 N HN 0.305 nan 8.380 nan 0.000 0.553 106 N N 0.745 119.392 118.700 -0.088 0.000 2.738 106 N HA -0.205 4.535 4.740 0.000 0.000 0.249 106 N C -0.222 175.161 175.510 -0.211 0.000 1.047 106 N CA 0.331 53.358 53.050 -0.039 0.000 0.707 106 N CB -1.369 37.181 38.487 0.106 0.000 0.937 106 N HN 0.422 nan 8.380 nan 0.000 0.545 107 L N -1.955 119.013 121.223 -0.425 0.000 3.833 107 L HA -0.266 4.074 4.340 0.000 0.000 0.447 107 L C 1.382 178.042 176.870 -0.350 0.000 1.213 107 L CA 1.292 55.798 54.840 -0.557 0.000 0.801 107 L CB -2.200 39.241 42.059 -1.031 0.000 1.676 107 L HN 0.660 nan 8.230 nan 0.000 0.883 108 G N -2.068 106.597 108.800 -0.225 0.000 2.153 108 G HA2 -0.269 3.691 3.960 0.000 0.000 0.252 108 G HA3 -0.269 3.691 3.960 0.000 0.000 0.252 108 G C 0.363 175.202 174.900 -0.101 0.000 0.994 108 G CA 0.874 45.886 45.100 -0.148 0.000 0.698 108 G HN 1.046 nan 8.290 nan 0.000 0.521 109 T N -1.767 112.739 114.554 -0.080 0.000 2.948 109 T HA 0.693 5.043 4.350 0.000 0.000 0.285 109 T C 0.959 175.661 174.700 0.004 0.000 1.019 109 T CA -0.512 61.576 62.100 -0.019 0.000 1.013 109 T CB 1.728 70.620 68.868 0.041 0.000 1.117 109 T HN 1.087 nan 8.240 nan 0.000 0.533 110 I N -0.548 120.035 120.570 0.020 0.000 2.541 110 I HA 0.596 4.766 4.170 0.000 0.000 0.295 110 I C 1.492 177.635 176.117 0.043 0.000 1.137 110 I CA -1.137 60.178 61.300 0.025 0.000 1.256 110 I CB -0.263 37.748 38.000 0.020 0.000 1.648 110 I HN 0.712 nan 8.210 nan 0.000 0.570 111 A N 3.163 126.015 122.820 0.053 0.000 1.978 111 A HA -0.207 4.113 4.320 0.000 0.000 0.220 111 A C 2.428 180.020 177.584 0.013 0.000 1.170 111 A CA 1.761 53.827 52.037 0.048 0.000 0.636 111 A CB -0.233 18.803 19.000 0.060 0.000 0.810 111 A HN 0.719 nan 8.150 nan 0.000 0.448 112 K N 0.269 120.680 120.400 0.020 0.000 2.001 112 K HA -0.146 4.174 4.320 0.000 0.000 0.208 112 K C 2.353 178.965 176.600 0.020 0.000 1.048 112 K CA 1.821 58.116 56.287 0.013 0.000 0.932 112 K CB -0.235 32.278 32.500 0.022 0.000 0.715 112 K HN 0.586 nan 8.250 nan 0.000 0.437 113 S N -0.544 115.175 115.700 0.032 0.000 2.402 113 S HA -0.043 4.427 4.470 0.000 0.000 0.229 113 S C 2.141 176.783 174.600 0.069 0.000 1.021 113 S CA 0.925 59.150 58.200 0.043 0.000 0.974 113 S CB -0.490 62.735 63.200 0.042 0.000 0.800 113 S HN 0.463 nan 8.310 nan 0.000 0.484 114 G N 1.171 110.018 108.800 0.079 0.000 2.403 114 G HA2 -0.066 3.894 3.960 0.000 0.000 0.216 114 G HA3 -0.066 3.894 3.960 0.000 0.000 0.216 114 G C 1.451 176.424 174.900 0.122 0.000 1.154 114 G CA 1.220 46.400 45.100 0.132 0.000 0.784 114 G HN 0.549 nan 8.290 nan 0.000 0.538 115 T N 0.325 114.915 114.554 0.061 0.000 2.777 115 T HA -0.053 4.297 4.350 0.000 0.000 0.266 115 T C 2.209 176.915 174.700 0.010 0.000 1.040 115 T CA 1.448 63.577 62.100 0.049 0.000 1.141 115 T CB -0.091 68.764 68.868 -0.021 0.000 0.868 115 T HN 0.383 nan 8.240 nan 0.000 0.444 116 K N 1.158 121.558 120.400 0.001 0.000 2.032 116 K HA -0.068 4.252 4.320 0.000 0.000 0.209 116 K C 2.491 179.064 176.600 -0.044 0.000 1.048 116 K CA 1.364 57.637 56.287 -0.023 0.000 0.927 116 K CB -0.341 32.159 32.500 -0.001 0.000 0.712 116 K HN 0.266 nan 8.250 nan 0.000 0.441 117 A N 0.608 123.430 122.820 0.004 0.000 1.902 117 A HA -0.150 4.170 4.320 0.000 0.000 0.217 117 A C 2.003 179.371 177.584 -0.359 0.000 1.181 117 A CA 1.276 53.314 52.037 0.001 0.000 0.623 117 A CB -0.807 18.351 19.000 0.263 0.000 0.818 117 A HN 0.529 nan 8.150 nan 0.000 0.443 118 F N 0.472 119.966 119.950 -0.760 0.000 2.134 118 F HA -0.186 4.341 4.527 0.000 0.000 0.299 118 F C 2.194 177.613 175.800 -0.635 0.000 1.097 118 F CA 1.711 58.974 58.000 -1.229 0.000 1.264 118 F CB -0.345 38.256 39.000 -0.665 0.000 1.001 118 F HN 0.097 nan 8.300 nan 0.000 0.479 119 M N 0.322 119.662 119.600 -0.434 0.000 2.080 119 M HA -0.208 4.272 4.480 0.000 0.000 0.260 119 M C 2.096 178.208 176.300 -0.313 0.000 1.068 119 M CA 1.631 56.689 55.300 -0.404 0.000 1.109 119 M CB -1.551 30.909 32.600 -0.232 0.000 1.342 119 M HN 0.252 nan 8.290 nan 0.000 0.405 120 E N 0.393 120.456 120.200 -0.228 0.000 2.058 120 E HA -0.148 4.202 4.350 0.000 0.000 0.194 120 E C 2.137 178.644 176.600 -0.154 0.000 0.997 120 E CA 1.428 57.740 56.400 -0.147 0.000 0.801 120 E CB -0.217 29.436 29.700 -0.079 0.000 0.746 120 E HN 0.527 nan 8.360 nan 0.000 0.450 121 A N 1.225 123.920 122.820 -0.207 0.000 1.908 121 A HA -0.198 4.122 4.320 0.000 0.000 0.218 121 A C 2.217 179.707 177.584 -0.157 0.000 1.181 121 A CA 1.236 53.201 52.037 -0.120 0.000 0.627 121 A CB -0.732 18.230 19.000 -0.064 0.000 0.818 121 A HN 0.141 nan 8.150 nan 0.000 0.445 122 L N -1.294 119.733 121.223 -0.327 0.000 2.017 122 L HA -0.247 4.093 4.340 0.000 0.000 0.208 122 L C 2.866 179.627 176.870 -0.181 0.000 1.073 122 L CA 1.793 56.449 54.840 -0.307 0.000 0.745 122 L CB -0.530 41.223 42.059 -0.509 0.000 0.894 122 L HN 0.464 nan 8.230 nan 0.000 0.432 123 Q N 0.451 120.146 119.800 -0.175 0.000 2.181 123 Q HA -0.156 4.184 4.340 0.000 0.000 0.205 123 Q C 1.646 177.606 176.000 -0.068 0.000 0.980 123 Q CA 1.774 57.511 55.803 -0.111 0.000 0.862 123 Q CB -0.141 28.535 28.738 -0.104 0.000 0.905 123 Q HN 0.455 nan 8.270 nan 0.000 0.429 124 A N -1.585 121.200 122.820 -0.058 0.000 2.462 124 A HA 0.537 4.857 4.320 0.000 0.000 0.261 124 A C 1.180 178.760 177.584 -0.006 0.000 1.323 124 A CA 0.472 52.496 52.037 -0.023 0.000 0.913 124 A CB -0.522 18.474 19.000 -0.007 0.000 1.028 124 A HN 0.562 nan 8.150 nan 0.000 0.511 125 G N -1.936 106.855 108.800 -0.016 0.000 2.179 125 G HA2 0.110 4.070 3.960 0.000 0.000 0.220 125 G HA3 0.110 4.070 3.960 0.000 0.000 0.220 125 G C 0.572 175.485 174.900 0.022 0.000 0.990 125 G CA 0.113 45.217 45.100 0.006 0.000 0.646 125 G HN 1.531 nan 8.290 nan 0.000 0.517 126 A N 0.477 123.309 122.820 0.021 0.000 2.327 126 A HA 0.576 4.896 4.320 0.000 0.000 0.255 126 A C 0.510 178.113 177.584 0.033 0.000 1.099 126 A CA 0.685 52.764 52.037 0.069 0.000 0.801 126 A CB 0.258 19.333 19.000 0.125 0.000 1.062 126 A HN 0.895 nan 8.150 nan 0.000 0.496 127 D N -0.956 119.492 120.400 0.080 0.000 2.450 127 D HA 0.337 4.977 4.640 0.000 0.000 0.238 127 D C 0.700 177.023 176.300 0.037 0.000 1.020 127 D CA -0.617 53.402 54.000 0.031 0.000 1.010 127 D CB 1.079 41.942 40.800 0.104 0.000 1.342 127 D HN 0.307 nan 8.370 nan 0.000 0.530 128 I N 0.610 121.048 120.570 -0.220 0.000 2.399 128 I HA -0.309 3.861 4.170 0.000 0.000 0.254 128 I C 2.527 178.613 176.117 -0.052 0.000 1.146 128 I CA 1.690 62.873 61.300 -0.195 0.000 1.412 128 I CB -0.311 37.196 38.000 -0.822 0.000 1.076 128 I HN 0.474 nan 8.210 nan 0.000 0.432 129 S N 0.796 116.494 115.700 -0.002 0.000 2.469 129 S HA -0.156 4.314 4.470 0.000 0.000 0.238 129 S C 1.744 176.382 174.600 0.065 0.000 0.998 129 S CA 0.966 59.225 58.200 0.098 0.000 0.957 129 S CB -0.435 62.868 63.200 0.171 0.000 0.764 129 S HN 0.475 nan 8.310 nan 0.000 0.514 130 M N 0.585 120.270 119.600 0.143 0.000 2.563 130 M HA 0.363 4.843 4.480 0.000 0.000 0.231 130 M C 1.700 178.088 176.300 0.147 0.000 1.136 130 M CA 0.062 55.463 55.300 0.168 0.000 1.026 130 M CB -0.332 32.445 32.600 0.295 0.000 1.597 130 M HN 0.334 nan 8.290 nan 0.000 0.495 131 I N 0.834 121.361 120.570 -0.072 0.000 2.185 131 I HA -0.276 3.894 4.170 0.000 0.000 0.246 131 I C 2.191 178.167 176.117 -0.235 0.000 1.088 131 I CA 1.797 62.775 61.300 -0.537 0.000 1.347 131 I CB -0.169 37.465 38.000 -0.609 0.000 1.041 131 I HN 0.400 nan 8.210 nan 0.000 0.415 132 G N -0.357 108.354 108.800 -0.148 0.000 2.462 132 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 132 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 132 G C 1.418 176.222 174.900 -0.161 0.000 1.121 132 G CA 0.576 45.602 45.100 -0.122 0.000 0.758 132 G HN 0.567 nan 8.290 nan 0.000 0.559 133 Q N -0.759 118.887 119.800 -0.257 0.000 2.436 133 Q HA 0.049 4.389 4.340 0.000 0.000 0.209 133 Q C 1.116 176.710 176.000 -0.677 0.000 0.965 133 Q CA 0.535 56.050 55.803 -0.480 0.000 0.910 133 Q CB -0.040 28.319 28.738 -0.632 0.000 0.980 133 Q HN 0.650 nan 8.270 nan 0.000 0.491 134 F N -0.799 119.089 119.950 -0.104 0.000 2.664 134 F HA 0.333 4.860 4.527 0.000 0.000 0.303 134 F C 1.314 177.071 175.800 -0.072 0.000 1.092 134 F CA 0.120 58.076 58.000 -0.073 0.000 1.305 134 F CB 0.631 39.600 39.000 -0.053 0.000 1.054 134 F HN 0.028 nan 8.300 nan 0.000 0.565 135 G N 1.168 109.968 108.800 -0.000 0.000 2.198 135 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 135 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 135 G C 0.425 175.356 174.900 0.052 0.000 1.025 135 G CA 0.567 45.671 45.100 0.006 0.000 0.769 135 G HN 0.677 nan 8.290 nan 0.000 0.507 136 V N -3.236 116.711 119.914 0.056 0.000 2.991 136 V HA 0.693 4.813 4.120 0.000 0.000 0.355 136 V C 1.802 177.989 176.094 0.154 0.000 1.384 136 V CA 0.895 63.304 62.300 0.180 0.000 1.171 136 V CB 0.086 32.001 31.823 0.153 0.000 1.190 136 V HN 0.786 nan 8.190 nan 0.000 0.540 137 G N 0.800 109.619 108.800 0.030 0.000 2.462 137 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 137 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 137 G C 1.114 176.008 174.900 -0.010 0.000 1.121 137 G CA 1.300 46.386 45.100 -0.022 0.000 0.758 137 G HN 0.643 nan 8.290 nan 0.000 0.559 138 F N 1.109 120.965 119.950 -0.156 0.000 2.091 138 F HA -0.178 4.349 4.527 0.000 0.000 0.299 138 F C 2.294 177.929 175.800 -0.275 0.000 1.103 138 F CA 1.310 59.128 58.000 -0.303 0.000 1.228 138 F CB -0.342 38.330 39.000 -0.547 0.000 0.984 138 F HN 0.226 nan 8.300 nan 0.000 0.477 139 Y N 0.722 120.948 120.300 -0.122 0.000 2.483 139 Y HA -0.156 4.394 4.550 0.000 0.000 0.291 139 Y C 2.824 178.679 175.900 -0.075 0.000 1.143 139 Y CA 1.066 59.104 58.100 -0.103 0.000 1.289 139 Y CB -1.263 37.226 38.460 0.049 0.000 0.983 139 Y HN 0.255 nan 8.280 nan 0.000 0.556 140 S N -0.401 115.287 115.700 -0.021 0.000 2.507 140 S HA -0.127 4.343 4.470 0.000 0.000 0.235 140 S C 2.192 176.746 174.600 -0.075 0.000 0.988 140 S CA 0.496 58.699 58.200 0.004 0.000 0.944 140 S CB -0.549 62.656 63.200 0.008 0.000 0.762 140 S HN 0.385 nan 8.310 nan 0.000 0.526 141 A N 0.888 123.532 122.820 -0.294 0.000 2.024 141 A HA -0.049 4.271 4.320 0.000 0.000 0.220 141 A C 1.712 178.981 177.584 -0.526 0.000 1.164 141 A CA 1.264 53.017 52.037 -0.473 0.000 0.643 141 A CB -1.114 17.402 19.000 -0.807 0.000 0.806 141 A HN 0.675 nan 8.150 nan 0.000 0.451 142 Y N -0.211 119.979 120.300 -0.183 0.000 2.632 142 Y HA 0.075 4.625 4.550 0.000 0.000 0.301 142 Y C 1.813 177.669 175.900 -0.073 0.000 1.172 142 Y CA 0.412 58.456 58.100 -0.093 0.000 1.328 142 Y CB -0.402 38.044 38.460 -0.024 0.000 1.016 142 Y HN 0.220 nan 8.280 nan 0.000 0.529 143 L N -0.802 120.411 121.223 -0.017 0.000 2.156 143 L HA -0.129 4.212 4.340 0.000 0.000 0.208 143 L C 1.930 178.739 176.870 -0.103 0.000 1.095 143 L CA 1.188 56.027 54.840 -0.001 0.000 0.770 143 L CB -0.240 41.846 42.059 0.044 0.000 0.914 143 L HN 0.293 nan 8.230 nan 0.000 0.439 144 V N -5.285 114.451 119.914 -0.296 0.000 3.539 144 V HA 0.483 4.603 4.120 0.000 0.000 0.262 144 V C 0.719 176.652 176.094 -0.268 0.000 1.381 144 V CA 0.017 62.105 62.300 -0.353 0.000 1.060 144 V CB 0.065 31.423 31.823 -0.775 0.000 0.842 144 V HN 0.080 nan 8.190 nan 0.000 0.445 145 A N 1.456 124.101 122.820 -0.291 0.000 2.324 145 A HA 0.701 5.021 4.320 0.000 0.000 0.330 145 A C 0.886 178.440 177.584 -0.050 0.000 1.165 145 A CA 0.152 52.067 52.037 -0.203 0.000 0.813 145 A CB 1.209 20.015 19.000 -0.323 0.000 1.197 145 A HN 0.551 nan 8.150 nan 0.000 0.484 146 E N 1.213 121.438 120.200 0.042 0.000 2.250 146 E HA 0.103 4.453 4.350 0.000 0.000 0.192 146 E C 0.446 177.157 176.600 0.185 0.000 0.986 146 E CA 0.529 57.002 56.400 0.122 0.000 0.849 146 E CB 0.191 29.945 29.700 0.090 0.000 0.797 146 E HN 0.475 nan 8.360 nan 0.000 0.482 147 K N 0.772 121.266 120.400 0.157 0.000 2.498 147 K HA 0.428 4.748 4.320 0.000 0.000 0.254 147 K C -1.898 174.857 176.600 0.259 0.000 0.933 147 K CA -0.743 55.660 56.287 0.193 0.000 0.806 147 K CB 2.695 35.185 32.500 -0.017 0.000 1.301 147 K HN -0.038 nan 8.250 nan 0.000 0.432 148 V N 2.603 122.705 119.914 0.313 0.000 2.531 148 V HA 0.438 4.558 4.120 0.000 0.000 0.301 148 V C -0.805 175.604 176.094 0.524 0.000 1.034 148 V CA -0.684 61.811 62.300 0.324 0.000 0.865 148 V CB 1.969 33.869 31.823 0.129 0.000 0.995 148 V HN 0.878 nan 8.190 nan 0.000 0.424 149 T N 4.051 118.880 114.554 0.458 0.000 2.807 149 T HA 0.628 4.978 4.350 0.000 0.000 0.279 149 T C -0.518 174.399 174.700 0.362 0.000 0.993 149 T CA -0.458 61.907 62.100 0.440 0.000 0.970 149 T CB 1.704 70.808 68.868 0.392 0.000 0.950 149 T HN 0.344 nan 8.240 nan 0.000 0.441 150 V N 5.112 125.273 119.914 0.412 0.000 2.378 150 V HA 0.455 4.575 4.120 0.000 0.000 0.288 150 V C -0.441 175.761 176.094 0.181 0.000 1.016 150 V CA -0.916 61.507 62.300 0.206 0.000 0.840 150 V CB 1.279 33.095 31.823 -0.011 0.000 0.994 150 V HN 0.742 nan 8.190 nan 0.000 0.431 151 I N 3.694 124.330 120.570 0.111 0.000 2.412 151 I HA 0.630 4.800 4.170 0.000 0.000 0.296 151 I C 0.186 176.341 176.117 0.062 0.000 0.987 151 I CA 0.024 61.386 61.300 0.102 0.000 1.180 151 I CB 1.605 39.650 38.000 0.075 0.000 1.340 151 I HN 0.618 nan 8.210 nan 0.000 0.455 152 T N 4.941 119.547 114.554 0.087 0.000 2.923 152 T HA 0.550 4.900 4.350 0.000 0.000 0.311 152 T C -1.233 173.525 174.700 0.097 0.000 1.183 152 T CA -0.629 61.512 62.100 0.068 0.000 1.020 152 T CB 1.860 70.752 68.868 0.040 0.000 1.165 152 T HN 0.601 nan 8.240 nan 0.000 0.482 153 K N 2.550 122.994 120.400 0.074 0.000 2.601 153 K HA 0.416 4.736 4.320 0.000 0.000 0.249 153 K C -1.550 175.108 176.600 0.097 0.000 0.966 153 K CA -0.711 55.623 56.287 0.079 0.000 0.827 153 K CB 0.734 33.250 32.500 0.028 0.000 1.178 153 K HN 0.695 nan 8.250 nan 0.000 0.437 154 H N 3.517 122.612 119.070 0.042 0.000 2.499 154 H HA 0.337 4.893 4.556 0.000 0.000 0.340 154 H C 0.167 175.511 175.328 0.027 0.000 1.148 154 H CA -0.287 55.779 56.048 0.029 0.000 1.215 154 H CB 1.572 31.357 29.762 0.038 0.000 1.529 154 H HN 0.667 nan 8.280 nan 0.000 0.510 155 N N 2.058 120.661 118.700 -0.162 0.000 2.137 155 N HA -0.151 4.589 4.740 0.000 0.000 0.190 155 N C 0.378 175.980 175.510 0.153 0.000 1.017 155 N CA 1.137 54.177 53.050 -0.017 0.000 0.859 155 N CB 0.069 38.500 38.487 -0.093 0.000 1.002 155 N HN 0.607 nan 8.380 nan 0.000 0.428 156 D N 0.008 120.667 120.400 0.431 0.000 2.336 156 D HA 0.067 4.707 4.640 0.000 0.000 0.229 156 D C 0.029 176.428 176.300 0.164 0.000 1.061 156 D CA 0.542 54.700 54.000 0.263 0.000 0.875 156 D CB 0.289 41.217 40.800 0.212 0.000 0.904 156 D HN 0.199 nan 8.370 nan 0.000 0.525 157 D N -0.490 120.019 120.400 0.182 0.000 2.825 157 D HA 0.123 4.763 4.640 0.000 0.000 0.327 157 D C -0.743 175.614 176.300 0.095 0.000 1.277 157 D CA -0.485 53.611 54.000 0.160 0.000 0.950 157 D CB 1.390 42.332 40.800 0.236 0.000 1.438 157 D HN -0.015 nan 8.370 nan 0.000 0.526 158 E N -0.268 119.937 120.200 0.008 0.000 2.267 158 E HA 0.404 4.754 4.350 0.000 0.000 0.258 158 E C -0.391 176.018 176.600 -0.318 0.000 1.074 158 E CA -0.818 55.482 56.400 -0.167 0.000 0.915 158 E CB 1.266 30.809 29.700 -0.262 0.000 1.186 158 E HN 0.209 nan 8.360 nan 0.000 0.439 159 Q N 0.635 120.264 119.800 -0.285 0.000 2.304 159 Q HA 0.159 4.499 4.340 0.000 0.000 0.260 159 Q C -1.636 174.122 176.000 -0.403 0.000 0.965 159 Q CA -0.004 55.669 55.803 -0.216 0.000 0.898 159 Q CB 0.403 29.086 28.738 -0.093 0.000 1.196 159 Q HN 0.463 nan 8.270 nan 0.000 0.402 160 Y N 0.719 121.055 120.300 0.060 0.000 2.570 160 Y HA 0.688 5.238 4.550 0.000 0.000 0.345 160 Y C -0.370 175.590 175.900 0.100 0.000 1.014 160 Y CA -1.028 57.120 58.100 0.081 0.000 1.063 160 Y CB 2.184 40.696 38.460 0.087 0.000 1.272 160 Y HN 0.640 nan 8.280 nan 0.000 0.477 161 A N 1.555 124.560 122.820 0.308 0.000 2.332 161 A HA 0.503 4.823 4.320 0.000 0.000 0.300 161 A C -1.849 175.934 177.584 0.332 0.000 1.153 161 A CA -0.541 51.655 52.037 0.265 0.000 0.764 161 A CB 0.243 19.356 19.000 0.187 0.000 1.174 161 A HN 0.842 nan 8.150 nan 0.000 0.467 162 W N 2.190 123.568 121.300 0.129 0.000 2.512 162 W HA 0.670 5.329 4.660 -0.000 0.000 0.335 162 W C -0.204 176.418 176.519 0.173 0.000 1.088 162 W CA -0.186 57.239 57.345 0.133 0.000 1.236 162 W CB 0.931 30.403 29.460 0.020 0.000 1.307 162 W HN 0.731 nan 8.180 nan 0.000 0.567 163 E N 3.547 123.632 120.200 -0.192 0.000 2.352 163 E HA 0.441 4.791 4.350 0.000 0.000 0.280 163 E C -1.794 174.469 176.600 -0.561 0.000 0.930 163 E CA -0.617 55.684 56.400 -0.166 0.000 0.765 163 E CB 2.135 31.841 29.700 0.010 0.000 1.219 163 E HN 0.263 nan 8.360 nan 0.000 0.434 164 S N 1.501 117.059 115.700 -0.237 0.000 2.543 164 S HA 0.360 4.830 4.470 0.000 0.000 0.271 164 S C -0.922 173.858 174.600 0.300 0.000 1.148 164 S CA -0.530 57.670 58.200 0.000 0.000 0.914 164 S CB 1.666 64.919 63.200 0.089 0.000 1.096 164 S HN 0.341 nan 8.310 nan 0.000 0.471 165 S N 2.820 118.647 115.700 0.212 0.000 2.561 165 S HA 0.628 5.098 4.470 0.000 0.000 0.245 165 S C 0.783 175.493 174.600 0.183 0.000 1.001 165 S CA 0.209 58.552 58.200 0.238 0.000 1.002 165 S CB -0.227 63.047 63.200 0.122 0.000 0.805 165 S HN 1.496 nan 8.310 nan 0.000 0.458 166 A N 1.231 124.142 122.820 0.152 0.000 5.699 166 A HA 0.095 4.415 4.320 0.000 0.000 0.280 166 A C 1.439 179.106 177.584 0.138 0.000 2.071 166 A CA 0.588 52.646 52.037 0.034 0.000 0.714 166 A CB -1.832 17.056 19.000 -0.187 0.000 1.162 166 A HN 1.792 nan 8.150 nan 0.000 0.363 167 G N -2.127 106.718 108.800 0.076 0.000 2.168 167 G HA2 0.330 4.290 3.960 0.000 0.000 0.263 167 G HA3 0.330 4.290 3.960 0.000 0.000 0.263 167 G C 1.393 176.373 174.900 0.134 0.000 0.977 167 G CA 1.076 46.227 45.100 0.085 0.000 0.659 167 G HN 3.189 nan 8.290 nan 0.000 0.533 168 G N -2.029 106.929 108.800 0.263 0.000 2.176 168 G HA2 0.192 4.153 3.960 0.000 0.000 0.232 168 G HA3 0.192 4.153 3.960 0.000 0.000 0.232 168 G C 0.561 175.670 174.900 0.347 0.000 0.986 168 G CA 1.408 46.720 45.100 0.355 0.000 0.643 168 G HN 2.574 nan 8.290 nan 0.000 0.522 169 S N -0.538 115.281 115.700 0.197 0.000 2.627 169 S HA 0.931 5.401 4.470 0.000 0.000 0.283 169 S C -0.656 173.754 174.600 -0.317 0.000 1.127 169 S CA -0.250 57.834 58.200 -0.192 0.000 0.863 169 S CB 2.639 65.740 63.200 -0.166 0.000 1.121 169 S HN 1.716 nan 8.310 nan 0.000 0.479 170 F N -0.981 118.610 119.950 -0.598 0.000 2.626 170 F HA 0.882 5.409 4.527 0.000 0.000 0.311 170 F C -0.464 175.114 175.800 -0.370 0.000 1.088 170 F CA -0.665 56.939 58.000 -0.660 0.000 0.949 170 F CB 1.308 39.659 39.000 -1.082 0.000 1.322 170 F HN 0.824 nan 8.300 nan 0.000 0.461 171 T N -0.489 113.928 114.554 -0.229 0.000 2.942 171 T HA 0.855 5.205 4.350 0.000 0.000 0.289 171 T C -1.328 173.421 174.700 0.083 0.000 1.044 171 T CA -0.844 61.215 62.100 -0.069 0.000 1.023 171 T CB 1.756 70.584 68.868 -0.066 0.000 1.123 171 T HN 0.772 nan 8.240 nan 0.000 0.512 172 V N 1.975 122.019 119.914 0.217 0.000 2.760 172 V HA 0.778 4.898 4.120 0.000 0.000 0.309 172 V C -0.363 175.872 176.094 0.236 0.000 1.077 172 V CA -1.033 61.428 62.300 0.267 0.000 0.910 172 V CB 1.881 33.884 31.823 0.301 0.000 1.008 172 V HN 1.207 nan 8.190 nan 0.000 0.424 173 R N 1.132 121.781 120.500 0.249 0.000 2.774 173 R HA 0.649 4.989 4.340 0.000 0.000 0.272 173 R C -1.011 175.457 176.300 0.279 0.000 1.000 173 R CA -0.669 55.562 56.100 0.217 0.000 0.906 173 R CB 1.762 32.141 30.300 0.131 0.000 1.227 173 R HN 0.468 nan 8.270 nan 0.000 0.468 174 T N 1.627 116.298 114.554 0.195 0.000 2.834 174 T HA 0.002 4.352 4.350 0.000 0.000 0.298 174 T C -0.469 174.238 174.700 0.011 0.000 0.966 174 T CA 0.350 62.471 62.100 0.035 0.000 1.141 174 T CB 0.526 69.384 68.868 -0.017 0.000 0.905 174 T HN 0.453 nan 8.240 nan 0.000 0.535 175 D N 1.950 122.328 120.400 -0.037 0.000 2.317 175 D HA 0.180 4.820 4.640 0.000 0.000 0.252 175 D C 1.415 177.705 176.300 -0.017 0.000 1.174 175 D CA -0.210 53.791 54.000 0.003 0.000 0.866 175 D CB 0.953 41.764 40.800 0.018 0.000 1.127 175 D HN 0.549 nan 8.370 nan 0.000 0.467 176 T N 0.419 114.976 114.554 0.005 0.000 3.051 176 T HA 0.228 4.578 4.350 0.000 0.000 0.255 176 T C 1.377 176.081 174.700 0.008 0.000 1.085 176 T CA 0.025 62.126 62.100 0.002 0.000 1.109 176 T CB -0.302 68.570 68.868 0.008 0.000 0.921 176 T HN 0.343 nan 8.240 nan 0.000 0.488 177 G N 1.414 110.225 108.800 0.018 0.000 2.714 177 G HA2 0.156 4.116 3.960 0.000 0.000 0.278 177 G HA3 0.156 4.116 3.960 0.000 0.000 0.278 177 G C -0.181 174.729 174.900 0.017 0.000 1.288 177 G CA -0.493 44.621 45.100 0.023 0.000 1.027 177 G HN 0.463 nan 8.290 nan 0.000 0.607 178 E N 0.365 120.577 120.200 0.020 0.000 2.652 178 E HA 0.137 4.487 4.350 0.000 0.000 0.255 178 E C -1.910 174.698 176.600 0.014 0.000 0.952 178 E CA -0.563 55.848 56.400 0.018 0.000 0.947 178 E CB 0.257 29.971 29.700 0.024 0.000 0.912 178 E HN 0.103 nan 8.360 nan 0.000 0.489 179 P HA 0.045 nan 4.420 nan 0.000 0.271 179 P C 0.052 177.359 177.300 0.010 0.000 1.216 179 P CA 0.226 63.329 63.100 0.005 0.000 0.771 179 P CB 0.626 32.328 31.700 0.002 0.000 0.864 180 M N 1.275 120.879 119.600 0.007 0.000 2.510 180 M HA 0.092 4.572 4.480 0.000 0.000 0.256 180 M C 1.560 177.867 176.300 0.011 0.000 1.132 180 M CA 1.115 56.421 55.300 0.010 0.000 1.105 180 M CB -0.229 32.375 32.600 0.005 0.000 1.375 180 M HN 0.750 nan 8.290 nan 0.000 0.477 181 G N 1.736 110.540 108.800 0.007 0.000 4.526 181 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 181 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 181 G C 0.430 175.328 174.900 -0.003 0.000 1.428 181 G CA 0.380 45.483 45.100 0.005 0.000 0.928 181 G HN 0.443 nan 8.290 nan 0.000 0.639 182 R N -0.062 120.434 120.500 -0.006 0.000 2.736 182 R HA 0.546 4.886 4.340 0.000 0.000 0.250 182 R C -0.062 176.222 176.300 -0.026 0.000 1.098 182 R CA 0.709 56.795 56.100 -0.023 0.000 0.978 182 R CB 0.684 30.957 30.300 -0.045 0.000 1.263 182 R HN 2.370 nan 8.270 nan 0.000 0.460 183 G N 0.894 109.675 108.800 -0.031 0.000 2.315 183 G HA2 0.043 4.003 3.960 0.000 0.000 0.296 183 G HA3 0.043 4.003 3.960 0.000 0.000 0.296 183 G C -1.545 173.333 174.900 -0.036 0.000 1.289 183 G CA -0.439 44.634 45.100 -0.045 0.000 0.996 183 G HN 0.554 nan 8.290 nan 0.000 0.487 184 T N 0.337 114.856 114.554 -0.058 0.000 2.886 184 T HA 0.647 4.997 4.350 0.000 0.000 0.292 184 T C -0.591 174.071 174.700 -0.063 0.000 1.012 184 T CA -0.518 61.546 62.100 -0.059 0.000 0.982 184 T CB 1.898 70.713 68.868 -0.088 0.000 1.018 184 T HN 0.729 nan 8.240 nan 0.000 0.451 185 K N 2.651 123.026 120.400 -0.041 0.000 2.502 185 K HA 0.626 4.946 4.320 0.000 0.000 0.254 185 K C -1.451 175.143 176.600 -0.010 0.000 0.947 185 K CA -0.603 55.660 56.287 -0.039 0.000 0.834 185 K CB 1.053 33.538 32.500 -0.026 0.000 1.112 185 K HN 0.358 nan 8.250 nan 0.000 0.427 186 V N 6.626 126.530 119.914 -0.016 0.000 2.333 186 V HA 0.364 4.484 4.120 0.000 0.000 0.274 186 V C -0.129 175.959 176.094 -0.010 0.000 1.028 186 V CA -0.662 61.654 62.300 0.026 0.000 0.851 186 V CB 0.928 32.781 31.823 0.049 0.000 1.000 186 V HN 0.699 nan 8.190 nan 0.000 0.456 187 I N 6.410 126.985 120.570 0.007 0.000 2.307 187 I HA 0.347 4.517 4.170 0.000 0.000 0.289 187 I C -0.296 175.727 176.117 -0.157 0.000 1.021 187 I CA -0.183 61.059 61.300 -0.097 0.000 1.224 187 I CB 0.963 38.905 38.000 -0.097 0.000 1.376 187 I HN 0.370 nan 8.210 nan 0.000 0.470 188 L N 6.370 127.472 121.223 -0.202 0.000 2.255 188 L HA 0.328 4.668 4.340 0.000 0.000 0.289 188 L C 0.098 176.807 176.870 -0.267 0.000 1.046 188 L CA -0.547 54.171 54.840 -0.203 0.000 0.816 188 L CB 0.084 42.021 42.059 -0.203 0.000 1.197 188 L HN 0.513 nan 8.230 nan 0.000 0.427 189 H N 5.461 124.500 119.070 -0.053 0.000 2.969 189 H HA 0.248 4.804 4.556 0.000 0.000 0.269 189 H C -0.007 175.291 175.328 -0.050 0.000 1.223 189 H CA -0.407 55.626 56.048 -0.025 0.000 1.400 189 H CB 0.617 30.385 29.762 0.009 0.000 1.500 189 H HN 0.453 nan 8.280 nan 0.000 0.486 190 L N 3.035 124.259 121.223 0.001 0.000 2.456 190 L HA 0.058 4.398 4.340 0.000 0.000 0.272 190 L C 0.912 177.790 176.870 0.012 0.000 1.189 190 L CA -0.049 54.774 54.840 -0.029 0.000 0.846 190 L CB 0.597 42.642 42.059 -0.023 0.000 1.111 190 L HN 0.392 nan 8.230 nan 0.000 0.475 191 K N 1.751 122.151 120.400 -0.000 0.000 2.355 191 K HA -0.052 4.268 4.320 0.000 0.000 0.270 191 K C 0.886 177.502 176.600 0.027 0.000 1.003 191 K CA -0.056 56.245 56.287 0.023 0.000 0.957 191 K CB 0.673 33.187 32.500 0.023 0.000 0.939 191 K HN 0.504 nan 8.250 nan 0.000 0.482 192 E N 1.572 121.790 120.200 0.031 0.000 2.187 192 E HA -0.248 4.102 4.350 0.000 0.000 0.199 192 E C 0.761 177.374 176.600 0.023 0.000 1.004 192 E CA 1.930 58.346 56.400 0.027 0.000 0.813 192 E CB 0.159 29.875 29.700 0.027 0.000 0.736 192 E HN 0.612 nan 8.360 nan 0.000 0.468 193 D N -0.948 119.468 120.400 0.027 0.000 2.340 193 D HA -0.061 4.579 4.640 0.000 0.000 0.217 193 D C 0.546 176.860 176.300 0.023 0.000 1.081 193 D CA 0.123 54.137 54.000 0.023 0.000 0.842 193 D CB 0.237 41.056 40.800 0.031 0.000 0.934 193 D HN 0.097 nan 8.370 nan 0.000 0.511 194 Q N 0.252 120.073 119.800 0.036 0.000 2.175 194 Q HA 0.096 4.436 4.340 0.000 0.000 0.225 194 Q C 1.158 177.188 176.000 0.050 0.000 0.837 194 Q CA 0.213 56.063 55.803 0.078 0.000 1.032 194 Q CB 0.537 29.347 28.738 0.120 0.000 1.137 194 Q HN 0.468 nan 8.270 nan 0.000 0.483 195 T N -2.366 112.185 114.554 -0.006 0.000 3.098 195 T HA -0.135 4.216 4.350 0.000 0.000 0.266 195 T C 1.468 176.125 174.700 -0.072 0.000 1.145 195 T CA 1.021 63.113 62.100 -0.014 0.000 1.092 195 T CB -0.002 68.861 68.868 -0.007 0.000 0.908 195 T HN 0.515 nan 8.240 nan 0.000 0.526 196 E N 0.405 120.487 120.200 -0.196 0.000 2.204 196 E HA -0.216 4.135 4.350 0.000 0.000 0.195 196 E C 0.880 177.287 176.600 -0.321 0.000 0.990 196 E CA 0.942 57.164 56.400 -0.297 0.000 0.821 196 E CB -0.744 28.688 29.700 -0.446 0.000 0.750 196 E HN 0.670 nan 8.360 nan 0.000 0.477 197 Y N 0.738 121.073 120.300 0.058 0.000 2.519 197 Y HA 0.168 4.718 4.550 0.000 0.000 0.311 197 Y C 1.509 177.453 175.900 0.074 0.000 1.207 197 Y CA 0.337 58.501 58.100 0.107 0.000 1.289 197 Y CB 0.033 38.617 38.460 0.208 0.000 1.059 197 Y HN 0.061 nan 8.280 nan 0.000 0.507 198 L N -0.886 120.394 121.223 0.096 0.000 2.638 198 L HA 0.167 4.507 4.340 0.000 0.000 0.232 198 L C 0.326 177.223 176.870 0.045 0.000 1.099 198 L CA 0.127 55.008 54.840 0.069 0.000 0.883 198 L CB 0.239 42.323 42.059 0.041 0.000 1.136 198 L HN 0.033 nan 8.230 nan 0.000 0.492 199 E N 1.003 121.215 120.200 0.021 0.000 2.259 199 E HA -0.027 4.323 4.350 0.000 0.000 0.281 199 E C 0.555 177.168 176.600 0.023 0.000 1.037 199 E CA -0.107 56.297 56.400 0.007 0.000 0.854 199 E CB 1.510 31.195 29.700 -0.025 0.000 1.051 199 E HN 0.114 nan 8.360 nan 0.000 0.409 200 E N 4.320 124.535 120.200 0.025 0.000 2.065 200 E HA -0.304 4.046 4.350 0.000 0.000 0.201 200 E C 1.859 178.473 176.600 0.023 0.000 1.016 200 E CA 1.920 58.338 56.400 0.031 0.000 0.818 200 E CB 0.136 29.853 29.700 0.029 0.000 0.749 200 E HN 0.518 nan 8.360 nan 0.000 0.453 201 R N -0.065 120.441 120.500 0.010 0.000 2.148 201 R HA -0.095 4.245 4.340 0.000 0.000 0.227 201 R C 2.331 178.634 176.300 0.006 0.000 1.103 201 R CA 1.348 57.450 56.100 0.004 0.000 0.983 201 R CB -0.348 29.950 30.300 -0.004 0.000 0.874 201 R HN 0.000 nan 8.270 nan 0.000 0.451 202 R N 1.666 122.170 120.500 0.006 0.000 2.073 202 R HA 0.080 4.420 4.340 0.000 0.000 0.229 202 R C 2.090 178.427 176.300 0.062 0.000 1.120 202 R CA 1.323 57.431 56.100 0.014 0.000 0.967 202 R CB -0.453 29.826 30.300 -0.035 0.000 0.862 202 R HN 0.311 nan 8.270 nan 0.000 0.436 203 I N 0.689 121.304 120.570 0.075 0.000 2.179 203 I HA -0.298 3.872 4.170 0.000 0.000 0.242 203 I C 2.159 178.301 176.117 0.040 0.000 1.088 203 I CA 1.620 62.971 61.300 0.085 0.000 1.357 203 I CB -0.302 37.748 38.000 0.083 0.000 1.051 203 I HN 0.164 nan 8.210 nan 0.000 0.409 204 K N 0.501 120.916 120.400 0.026 0.000 2.063 204 K HA -0.275 4.045 4.320 0.000 0.000 0.208 204 K C 2.089 178.683 176.600 -0.010 0.000 1.048 204 K CA 1.887 58.178 56.287 0.007 0.000 0.928 204 K CB -0.277 32.226 32.500 0.005 0.000 0.713 204 K HN 0.391 nan 8.250 nan 0.000 0.442 205 E N 1.224 121.420 120.200 -0.006 0.000 2.058 205 E HA -0.220 4.131 4.350 0.000 0.000 0.194 205 E C 1.962 178.538 176.600 -0.040 0.000 0.997 205 E CA 1.272 57.658 56.400 -0.024 0.000 0.801 205 E CB -0.070 29.622 29.700 -0.013 0.000 0.746 205 E HN 0.276 nan 8.360 nan 0.000 0.450 206 I N 0.541 121.110 120.570 -0.002 0.000 2.252 206 I HA -0.227 3.943 4.170 0.000 0.000 0.245 206 I C 2.435 178.539 176.117 -0.022 0.000 1.102 206 I CA 0.561 61.867 61.300 0.010 0.000 1.385 206 I CB -0.100 37.931 38.000 0.053 0.000 1.064 206 I HN 0.066 nan 8.210 nan 0.000 0.414 207 V N 1.145 121.041 119.914 -0.030 0.000 2.295 207 V HA -0.323 3.798 4.120 0.000 0.000 0.246 207 V C 2.532 178.585 176.094 -0.069 0.000 1.049 207 V CA 2.091 64.366 62.300 -0.041 0.000 1.024 207 V CB -0.690 31.116 31.823 -0.029 0.000 0.648 207 V HN 0.438 nan 8.190 nan 0.000 0.447 208 K N 0.362 120.713 120.400 -0.082 0.000 2.097 208 K HA -0.230 4.090 4.320 0.000 0.000 0.205 208 K C 2.260 178.761 176.600 -0.164 0.000 1.050 208 K CA 1.783 58.001 56.287 -0.115 0.000 0.938 208 K CB -0.116 32.329 32.500 -0.092 0.000 0.718 208 K HN 0.414 nan 8.250 nan 0.000 0.442 209 K N -0.673 119.607 120.400 -0.200 0.000 2.031 209 K HA -0.142 4.178 4.320 0.000 0.000 0.205 209 K C 1.543 177.910 176.600 -0.388 0.000 1.049 209 K CA 1.412 57.492 56.287 -0.345 0.000 0.939 209 K CB 0.072 32.262 32.500 -0.517 0.000 0.717 209 K HN 0.306 nan 8.250 nan 0.000 0.438 210 H N -1.522 117.500 119.070 -0.080 0.000 2.885 210 H HA 0.249 4.805 4.556 0.000 0.000 0.260 210 H C 0.382 175.662 175.328 -0.079 0.000 0.985 210 H CA 0.285 56.289 56.048 -0.072 0.000 1.210 210 H CB 1.170 30.886 29.762 -0.077 0.000 1.466 210 H HN 0.039 nan 8.280 nan 0.000 0.493 211 S N 2.324 118.024 115.700 0.000 0.000 2.624 211 S HA -0.000 4.470 4.470 0.000 0.000 0.246 211 S C 1.780 176.318 174.600 -0.103 0.000 1.072 211 S CA -0.371 57.813 58.200 -0.026 0.000 1.045 211 S CB 0.586 63.775 63.200 -0.018 0.000 0.851 211 S HN 0.393 nan 8.310 nan 0.000 0.480 212 Q N 0.509 120.162 119.800 -0.244 0.000 2.369 212 Q HA 0.022 4.362 4.340 0.000 0.000 0.206 212 Q C -0.050 175.629 176.000 -0.536 0.000 0.963 212 Q CA 1.286 56.819 55.803 -0.450 0.000 0.894 212 Q CB -0.504 27.833 28.738 -0.668 0.000 0.965 212 Q HN 0.555 nan 8.270 nan 0.000 0.475 213 F N 1.110 121.060 119.950 0.001 0.000 2.850 213 F HA 0.390 4.917 4.527 0.000 0.000 0.306 213 F C 0.156 175.955 175.800 -0.003 0.000 1.162 213 F CA -1.304 56.693 58.000 -0.006 0.000 1.327 213 F CB 0.495 39.491 39.000 -0.008 0.000 0.953 213 F HN -0.105 nan 8.300 nan 0.000 0.507 214 I N 0.680 121.315 120.570 0.108 0.000 2.325 214 I HA 0.192 4.362 4.170 0.000 0.000 0.291 214 I C 1.461 177.615 176.117 0.063 0.000 1.019 214 I CA 0.015 61.380 61.300 0.108 0.000 1.302 214 I CB 0.919 38.981 38.000 0.103 0.000 1.401 214 I HN 0.252 nan 8.210 nan 0.000 0.485 215 G N 6.658 115.443 108.800 -0.025 0.000 3.340 215 G HA2 0.062 4.022 3.960 0.000 0.000 0.240 215 G HA3 0.062 4.022 3.960 0.000 0.000 0.240 215 G C -0.176 174.376 174.900 -0.580 0.000 1.327 215 G CA 0.218 45.160 45.100 -0.265 0.000 1.170 215 G HN 0.496 nan 8.290 nan 0.000 0.520 216 Y N -1.374 118.952 120.300 0.044 0.000 2.562 216 Y HA 0.436 4.986 4.550 -0.000 0.000 0.345 216 Y C -2.289 173.645 175.900 0.057 0.000 1.045 216 Y CA -2.597 55.535 58.100 0.053 0.000 1.028 216 Y CB 1.663 40.157 38.460 0.057 0.000 1.297 216 Y HN -0.105 nan 8.280 nan 0.000 0.463 217 P HA 0.299 nan 4.420 nan 0.000 0.271 217 P C -0.940 176.464 177.300 0.174 0.000 1.216 217 P CA 0.162 63.363 63.100 0.169 0.000 0.776 217 P CB 0.629 32.433 31.700 0.174 0.000 0.881 218 I N 1.858 122.499 120.570 0.118 0.000 2.411 218 I HA 0.206 4.376 4.170 0.000 0.000 0.284 218 I C -0.176 176.002 176.117 0.101 0.000 1.012 218 I CA -0.256 61.096 61.300 0.086 0.000 1.119 218 I CB 1.635 39.664 38.000 0.048 0.000 1.261 218 I HN 0.134 nan 8.210 nan 0.000 0.448 219 T N 6.940 121.579 114.554 0.141 0.000 2.743 219 T HA 0.353 4.703 4.350 0.000 0.000 0.292 219 T C -0.370 174.472 174.700 0.237 0.000 0.972 219 T CA -0.344 61.877 62.100 0.201 0.000 0.967 219 T CB 1.124 70.172 68.868 0.299 0.000 0.926 219 T HN 0.204 nan 8.240 nan 0.000 0.459 220 L N 5.608 126.943 121.223 0.187 0.000 2.261 220 L HA 0.490 4.830 4.340 0.000 0.000 0.289 220 L C -0.832 176.219 176.870 0.301 0.000 1.059 220 L CA -0.504 54.449 54.840 0.190 0.000 0.816 220 L CB -0.629 41.492 42.059 0.103 0.000 1.191 220 L HN 0.391 nan 8.230 nan 0.000 0.431 221 F N 4.441 124.399 119.950 0.014 0.000 2.450 221 F HA 0.369 4.896 4.527 0.000 0.000 0.339 221 F C 0.693 176.501 175.800 0.014 0.000 1.146 221 F CA -0.263 57.746 58.000 0.015 0.000 1.267 221 F CB 0.804 39.811 39.000 0.013 0.000 1.178 221 F HN 0.406 nan 8.300 nan 0.000 0.585 222 V N -0.835 119.172 119.914 0.155 0.000 2.975 222 V HA 0.643 4.763 4.120 0.000 0.000 0.318 222 V C -0.592 175.556 176.094 0.090 0.000 1.077 222 V CA -1.049 61.306 62.300 0.091 0.000 1.000 222 V CB 1.732 33.578 31.823 0.037 0.000 1.066 222 V HN 0.715 nan 8.190 nan 0.000 0.452 223 E N 1.314 121.553 120.200 0.066 0.000 2.191 223 E HA 0.829 5.179 4.350 0.000 0.000 0.274 223 E C -0.121 176.501 176.600 0.037 0.000 0.948 223 E CA -0.451 55.984 56.400 0.059 0.000 0.802 223 E CB 1.878 31.610 29.700 0.053 0.000 1.137 223 E HN 1.104 nan 8.360 nan 0.000 0.397 224 K N 0.000 120.419 120.400 0.032 0.000 2.780 224 K HA 0.000 4.320 4.320 0.000 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543