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 1aby_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY RGVLSPADKT DATA SEQUENCE NVKAAWGKVG AHAGEYGAEA LERMFLSFPT TKTYFPHFDL SHGSAQVKGH DATA SEQUENCE GKKVADALTN AVAHVDDMPN ALSALSDLHA HKLRVDPVNF KLLSHCLLVT DATA SEQUENCE LAAHLPAEFT PAVHASLDKF LASVSTVLTS KYR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 L N 2.906 124.154 121.223 0.043 0.000 2.319 2 L HA 0.297 4.635 4.340 -0.004 0.000 0.280 2 L C 0.547 177.440 176.870 0.037 0.000 1.099 2 L CA -0.369 54.503 54.840 0.052 0.000 0.828 2 L CB 1.127 43.234 42.059 0.080 0.000 1.150 2 L HN 0.569 nan 8.230 nan 0.000 0.442 3 S N 2.784 118.502 115.700 0.031 0.000 2.632 3 S HA 0.366 4.834 4.470 -0.004 0.000 0.271 3 S C -1.953 172.657 174.600 0.017 0.000 1.260 3 S CA -1.297 56.916 58.200 0.021 0.000 1.010 3 S CB 1.402 64.613 63.200 0.018 0.000 0.965 3 S HN 0.359 nan 8.310 nan 0.000 0.534 4 P HA -0.107 nan 4.420 nan 0.000 0.216 4 P C 1.619 178.922 177.300 0.005 0.000 1.153 4 P CA 2.068 65.173 63.100 0.008 0.000 0.858 4 P CB -0.240 31.463 31.700 0.006 0.000 0.789 5 A N -0.329 122.495 122.820 0.006 0.000 1.908 5 A HA -0.247 4.071 4.320 -0.004 0.000 0.218 5 A C 2.053 179.641 177.584 0.006 0.000 1.181 5 A CA 2.173 54.214 52.037 0.005 0.000 0.627 5 A CB -1.450 17.553 19.000 0.005 0.000 0.818 5 A HN 0.102 nan 8.150 nan 0.000 0.445 6 D N -0.019 120.388 120.400 0.012 0.000 2.097 6 D HA -0.124 4.514 4.640 -0.004 0.000 0.195 6 D C 1.970 178.271 176.300 0.003 0.000 0.989 6 D CA 1.253 55.264 54.000 0.017 0.000 0.827 6 D CB -0.182 40.638 40.800 0.034 0.000 0.966 6 D HN 0.312 nan 8.370 nan 0.000 0.456 7 K N 0.369 120.767 120.400 -0.002 0.000 2.044 7 K HA -0.104 4.214 4.320 -0.004 0.000 0.210 7 K C 2.183 178.759 176.600 -0.041 0.000 1.049 7 K CA 1.072 57.342 56.287 -0.028 0.000 0.927 7 K CB -1.181 31.311 32.500 -0.015 0.000 0.713 7 K HN 0.157 nan 8.250 nan 0.000 0.443 8 T N 2.253 116.796 114.554 -0.018 0.000 2.720 8 T HA -0.109 4.239 4.350 -0.004 0.000 0.268 8 T C 1.689 176.385 174.700 -0.006 0.000 1.037 8 T CA 1.578 63.671 62.100 -0.011 0.000 1.144 8 T CB -0.251 68.616 68.868 -0.002 0.000 0.864 8 T HN 0.207 nan 8.240 nan 0.000 0.444 9 N N 0.729 119.428 118.700 -0.002 0.000 2.166 9 N HA -0.045 4.693 4.740 -0.004 0.000 0.186 9 N C 1.901 177.420 175.510 0.014 0.000 1.019 9 N CA 0.597 53.654 53.050 0.013 0.000 0.856 9 N CB -0.750 37.747 38.487 0.016 0.000 0.993 9 N HN 0.216 nan 8.380 nan 0.000 0.426 10 V N 1.183 121.077 119.914 -0.033 0.000 2.223 10 V HA -0.215 3.903 4.120 -0.004 0.000 0.244 10 V C 2.183 178.247 176.094 -0.049 0.000 1.045 10 V CA 1.540 63.778 62.300 -0.103 0.000 1.000 10 V CB -0.483 31.143 31.823 -0.328 0.000 0.635 10 V HN 0.145 nan 8.190 nan 0.000 0.445 11 K N 0.545 120.904 120.400 -0.069 0.000 2.107 11 K HA -0.219 4.099 4.320 -0.004 0.000 0.211 11 K C 2.128 178.761 176.600 0.054 0.000 1.049 11 K CA 1.895 58.176 56.287 -0.010 0.000 0.927 11 K CB -0.912 31.572 32.500 -0.026 0.000 0.714 11 K HN 0.520 nan 8.250 nan 0.000 0.452 12 A N 0.183 123.028 122.820 0.042 0.000 1.873 12 A HA -0.015 4.303 4.320 -0.004 0.000 0.215 12 A C 2.320 179.951 177.584 0.079 0.000 1.186 12 A CA 1.845 53.912 52.037 0.050 0.000 0.616 12 A CB -0.887 18.135 19.000 0.038 0.000 0.823 12 A HN 0.314 nan 8.150 nan 0.000 0.442 13 A N -1.550 121.337 122.820 0.112 0.000 1.873 13 A HA -0.174 4.144 4.320 -0.004 0.000 0.215 13 A C 2.158 179.855 177.584 0.187 0.000 1.186 13 A CA 1.276 53.406 52.037 0.156 0.000 0.616 13 A CB -0.929 18.191 19.000 0.199 0.000 0.823 13 A HN 0.815 nan 8.150 nan 0.000 0.442 14 W N 0.721 122.022 121.300 0.002 0.000 2.402 14 W HA -0.117 4.541 4.660 -0.003 0.000 0.286 14 W C 2.061 178.580 176.519 -0.001 0.000 1.221 14 W CA 1.172 58.518 57.345 0.001 0.000 1.257 14 W CB -0.188 29.236 29.460 -0.059 0.000 1.120 14 W HN 0.417 nan 8.180 nan 0.000 0.551 15 G N 0.799 109.644 108.800 0.075 0.000 2.418 15 G HA2 -0.346 3.611 3.960 -0.004 0.000 0.217 15 G HA3 -0.346 3.611 3.960 -0.004 0.000 0.217 15 G C 1.390 176.247 174.900 -0.072 0.000 1.158 15 G CA 1.339 46.432 45.100 -0.011 0.000 0.771 15 G HN 0.135 nan 8.290 nan 0.000 0.545 16 K N 0.512 120.892 120.400 -0.033 0.000 2.148 16 K HA 0.032 4.350 4.320 -0.004 0.000 0.204 16 K C 2.436 179.006 176.600 -0.049 0.000 1.050 16 K CA 0.998 57.274 56.287 -0.018 0.000 0.942 16 K CB -0.533 31.989 32.500 0.037 0.000 0.724 16 K HN 0.176 nan 8.250 nan 0.000 0.446 17 V N 0.126 119.949 119.914 -0.151 0.000 2.287 17 V HA -0.130 3.988 4.120 -0.004 0.000 0.248 17 V C 1.834 177.721 176.094 -0.344 0.000 1.053 17 V CA 1.715 63.877 62.300 -0.231 0.000 1.027 17 V CB -1.515 29.907 31.823 -0.668 0.000 0.646 17 V HN 0.699 nan 8.190 nan 0.000 0.447 18 G N 0.172 108.723 108.800 -0.415 0.000 2.629 18 G HA2 -0.347 3.610 3.960 -0.004 0.000 0.313 18 G HA3 -0.347 3.610 3.960 -0.004 0.000 0.313 18 G C 1.088 175.719 174.900 -0.447 0.000 1.217 18 G CA 0.749 45.624 45.100 -0.375 0.000 0.994 18 G HN 1.244 nan 8.290 nan 0.000 0.549 19 A N -0.847 121.660 122.820 -0.522 0.000 2.209 19 A HA 0.177 4.495 4.320 -0.004 0.000 0.212 19 A C 1.726 178.966 177.584 -0.574 0.000 1.158 19 A CA 1.971 53.712 52.037 -0.494 0.000 0.742 19 A CB -0.495 18.232 19.000 -0.456 0.000 0.790 19 A HN 0.723 nan 8.150 nan 0.000 0.472 20 H N -0.808 117.958 119.070 -0.508 0.000 2.539 20 H HA 0.293 4.847 4.556 -0.004 0.000 0.267 20 H C 2.245 176.965 175.328 -1.013 0.000 0.982 20 H CA 0.520 56.064 56.048 -0.840 0.000 1.146 20 H CB -0.375 28.625 29.762 -1.270 0.000 1.382 20 H HN 0.528 nan 8.280 nan 0.000 0.577 21 A N 1.141 123.598 122.820 -0.605 0.000 1.892 21 A HA -0.179 4.138 4.320 -0.004 0.000 0.218 21 A C 2.811 180.297 177.584 -0.165 0.000 1.188 21 A CA 1.842 53.635 52.037 -0.407 0.000 0.631 21 A CB -1.229 17.620 19.000 -0.250 0.000 0.822 21 A HN 0.461 nan 8.150 nan 0.000 0.447 22 G N 0.310 109.026 108.800 -0.141 0.000 2.476 22 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.218 22 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.218 22 G C 1.392 176.283 174.900 -0.014 0.000 1.164 22 G CA 1.280 46.356 45.100 -0.040 0.000 0.768 22 G HN 0.827 nan 8.290 nan 0.000 0.560 23 E N -0.886 119.266 120.200 -0.080 0.000 2.216 23 E HA -0.046 4.302 4.350 -0.004 0.000 0.192 23 E C 2.020 178.714 176.600 0.157 0.000 0.988 23 E CA 0.549 56.958 56.400 0.015 0.000 0.834 23 E CB -0.340 29.359 29.700 -0.002 0.000 0.772 23 E HN 0.437 nan 8.360 nan 0.000 0.479 24 Y N 1.596 121.860 120.300 -0.060 0.000 2.373 24 Y HA 0.109 4.656 4.550 -0.004 0.000 0.293 24 Y C 2.579 178.501 175.900 0.035 0.000 1.129 24 Y CA 0.705 58.769 58.100 -0.061 0.000 1.226 24 Y CB -1.020 37.375 38.460 -0.109 0.000 1.000 24 Y HN 0.213 nan 8.280 nan 0.000 0.549 25 G N -0.479 108.458 108.800 0.228 0.000 2.403 25 G HA2 -0.118 3.840 3.960 -0.004 0.000 0.216 25 G HA3 -0.118 3.840 3.960 -0.004 0.000 0.216 25 G C 1.916 176.909 174.900 0.155 0.000 1.154 25 G CA 0.875 46.093 45.100 0.198 0.000 0.784 25 G HN 0.422 nan 8.290 nan 0.000 0.538 26 A N 0.403 123.310 122.820 0.145 0.000 2.014 26 A HA 0.089 4.407 4.320 -0.004 0.000 0.218 26 A C 2.082 179.731 177.584 0.108 0.000 1.163 26 A CA 1.815 53.931 52.037 0.132 0.000 0.652 26 A CB -0.276 18.798 19.000 0.123 0.000 0.808 26 A HN 0.457 nan 8.150 nan 0.000 0.449 27 E N -0.122 120.149 120.200 0.117 0.000 2.072 27 E HA -0.052 4.296 4.350 -0.004 0.000 0.190 27 E C 2.172 178.796 176.600 0.040 0.000 0.982 27 E CA 0.799 57.256 56.400 0.095 0.000 0.803 27 E CB -0.199 29.570 29.700 0.115 0.000 0.755 27 E HN 0.530 nan 8.360 nan 0.000 0.453 28 A N 1.171 124.016 122.820 0.041 0.000 1.902 28 A HA -0.165 4.153 4.320 -0.004 0.000 0.217 28 A C 2.183 179.717 177.584 -0.083 0.000 1.181 28 A CA 1.038 53.073 52.037 -0.004 0.000 0.623 28 A CB -0.656 18.367 19.000 0.039 0.000 0.818 28 A HN 0.288 nan 8.150 nan 0.000 0.443 29 L N -0.968 120.190 121.223 -0.110 0.000 2.017 29 L HA -0.211 4.127 4.340 -0.004 0.000 0.208 29 L C 2.741 179.368 176.870 -0.405 0.000 1.073 29 L CA 1.941 56.568 54.840 -0.355 0.000 0.745 29 L CB -0.528 41.378 42.059 -0.257 0.000 0.894 29 L HN 0.608 nan 8.230 nan 0.000 0.432 30 E N 0.348 120.501 120.200 -0.079 0.000 2.051 30 E HA -0.247 4.101 4.350 -0.004 0.000 0.192 30 E C 2.344 178.947 176.600 0.005 0.000 0.991 30 E CA 1.170 57.608 56.400 0.064 0.000 0.799 30 E CB 0.089 29.869 29.700 0.134 0.000 0.748 30 E HN 0.354 nan 8.360 nan 0.000 0.449 31 R N 0.011 120.488 120.500 -0.039 0.000 2.091 31 R HA -0.160 4.178 4.340 -0.004 0.000 0.238 31 R C 2.551 178.809 176.300 -0.070 0.000 1.136 31 R CA 1.807 57.873 56.100 -0.056 0.000 0.959 31 R CB -0.359 29.904 30.300 -0.062 0.000 0.856 31 R HN 0.354 nan 8.270 nan 0.000 0.437 32 M N -0.046 119.499 119.600 -0.092 0.000 2.099 32 M HA -0.153 4.325 4.480 -0.004 0.000 0.262 32 M C 1.391 177.690 176.300 -0.001 0.000 1.067 32 M CA 1.752 57.044 55.300 -0.014 0.000 1.124 32 M CB -0.035 32.457 32.600 -0.179 0.000 1.353 32 M HN 0.006 nan 8.290 nan 0.000 0.410 33 F N 0.635 120.584 119.950 -0.001 0.000 2.269 33 F HA -0.141 4.383 4.527 -0.004 0.000 0.301 33 F C 2.069 177.848 175.800 -0.034 0.000 1.082 33 F CA 1.135 59.118 58.000 -0.027 0.000 1.360 33 F CB -0.859 38.095 39.000 -0.077 0.000 1.041 33 F HN 0.186 nan 8.300 nan 0.000 0.512 34 L N -1.681 119.603 121.223 0.101 0.000 2.202 34 L HA -0.093 4.245 4.340 -0.004 0.000 0.205 34 L C 2.284 179.080 176.870 -0.125 0.000 1.083 34 L CA 0.794 55.633 54.840 -0.003 0.000 0.790 34 L CB -0.352 41.694 42.059 -0.022 0.000 0.942 34 L HN -0.024 nan 8.230 nan 0.000 0.452 35 S N -0.564 114.963 115.700 -0.289 0.000 2.406 35 S HA 0.073 4.541 4.470 -0.004 0.000 0.224 35 S C 0.283 174.399 174.600 -0.806 0.000 1.030 35 S CA 0.598 58.392 58.200 -0.677 0.000 0.958 35 S CB 0.088 62.592 63.200 -1.159 0.000 0.811 35 S HN 0.185 nan 8.310 nan 0.000 0.489 36 F N 1.823 121.808 119.950 0.059 0.000 2.449 36 F HA 0.391 4.916 4.527 -0.003 0.000 0.329 36 F C -1.947 173.914 175.800 0.101 0.000 1.245 36 F CA -2.673 55.368 58.000 0.067 0.000 1.193 36 F CB 0.728 39.763 39.000 0.058 0.000 1.425 36 F HN -0.019 nan 8.300 nan 0.000 0.544 37 P HA -0.219 nan 4.420 nan 0.000 0.218 37 P C 1.571 178.967 177.300 0.160 0.000 1.146 37 P CA 1.803 64.996 63.100 0.154 0.000 0.813 37 P CB -0.184 31.562 31.700 0.077 0.000 0.778 38 T N -2.606 112.047 114.554 0.165 0.000 2.929 38 T HA -0.149 4.199 4.350 -0.004 0.000 0.271 38 T C 1.783 176.587 174.700 0.172 0.000 1.085 38 T CA 2.010 64.187 62.100 0.128 0.000 1.125 38 T CB -1.801 67.138 68.868 0.120 0.000 0.874 38 T HN 0.293 nan 8.240 nan 0.000 0.494 39 T N 0.231 114.954 114.554 0.281 0.000 2.962 39 T HA 0.016 4.363 4.350 -0.004 0.000 0.270 39 T C 1.790 176.782 174.700 0.487 0.000 1.088 39 T CA 0.661 63.012 62.100 0.417 0.000 1.127 39 T CB -0.492 68.601 68.868 0.375 0.000 0.883 39 T HN 0.469 nan 8.240 nan 0.000 0.493 40 K N 1.364 121.945 120.400 0.302 0.000 2.360 40 K HA -0.072 4.246 4.320 -0.004 0.000 0.201 40 K C 2.561 179.168 176.600 0.010 0.000 1.046 40 K CA 1.566 57.889 56.287 0.059 0.000 0.945 40 K CB -0.508 31.931 32.500 -0.100 0.000 0.750 40 K HN 0.715 nan 8.250 nan 0.000 0.464 41 T N -1.919 112.605 114.554 -0.050 0.000 3.007 41 T HA -0.137 4.211 4.350 -0.004 0.000 0.270 41 T C 1.471 175.963 174.700 -0.347 0.000 1.107 41 T CA 0.789 62.749 62.100 -0.233 0.000 1.118 41 T CB -0.262 68.410 68.868 -0.325 0.000 0.889 41 T HN 0.166 nan 8.240 nan 0.000 0.506 42 Y N 0.070 120.381 120.300 0.018 0.000 2.511 42 Y HA 0.433 4.980 4.550 -0.004 0.000 0.279 42 Y C 0.293 175.965 175.900 -0.379 0.000 1.157 42 Y CA -0.993 57.024 58.100 -0.137 0.000 1.300 42 Y CB 0.075 38.475 38.460 -0.100 0.000 1.052 42 Y HN 0.245 nan 8.280 nan 0.000 0.529 43 F N 0.485 120.323 119.950 -0.187 0.000 2.577 43 F HA 0.342 4.867 4.527 -0.002 0.000 0.342 43 F C -1.884 173.725 175.800 -0.320 0.000 1.479 43 F CA -2.180 55.619 58.000 -0.335 0.000 1.110 43 F CB 0.843 39.506 39.000 -0.562 0.000 1.306 43 F HN -0.144 nan 8.300 nan 0.000 0.554 44 P HA -0.128 nan 4.420 nan 0.000 0.229 44 P C 0.904 178.178 177.300 -0.043 0.000 1.160 44 P CA 1.479 64.454 63.100 -0.208 0.000 0.777 44 P CB -0.123 31.419 31.700 -0.263 0.000 0.814 45 H N -3.546 115.641 119.070 0.195 0.000 2.562 45 H HA 0.209 4.762 4.556 -0.004 0.000 0.267 45 H C 0.498 176.000 175.328 0.288 0.000 0.959 45 H CA -0.613 55.565 56.048 0.217 0.000 1.204 45 H CB -0.382 29.509 29.762 0.215 0.000 1.430 45 H HN -0.008 nan 8.280 nan 0.000 0.545 46 F N 2.570 122.712 119.950 0.321 0.000 2.375 46 F HA 0.146 4.670 4.527 -0.004 0.000 0.313 46 F C 0.674 176.505 175.800 0.052 0.000 1.176 46 F CA -0.893 57.212 58.000 0.176 0.000 1.142 46 F CB 0.680 39.796 39.000 0.193 0.000 1.275 46 F HN 0.031 nan 8.300 nan 0.000 0.544 47 D N 1.684 122.199 120.400 0.191 0.000 2.443 47 D HA 0.234 4.872 4.640 -0.004 0.000 0.221 47 D C -0.030 176.327 176.300 0.095 0.000 1.097 47 D CA -0.014 54.039 54.000 0.090 0.000 0.865 47 D CB 0.168 40.989 40.800 0.035 0.000 1.034 47 D HN 0.419 nan 8.370 nan 0.000 0.511 48 L N 2.577 123.818 121.223 0.029 0.000 2.728 48 L HA 0.140 4.478 4.340 -0.004 0.000 0.235 48 L C 0.996 177.885 176.870 0.031 0.000 1.197 48 L CA -0.379 54.446 54.840 -0.025 0.000 0.992 48 L CB -0.546 41.362 42.059 -0.252 0.000 1.263 48 L HN 0.286 nan 8.230 nan 0.000 0.484 49 S N -1.752 113.975 115.700 0.045 0.000 2.579 49 S HA 0.049 4.517 4.470 -0.004 0.000 0.275 49 S C 0.107 174.766 174.600 0.099 0.000 1.345 49 S CA -0.517 57.721 58.200 0.063 0.000 1.031 49 S CB 0.722 63.948 63.200 0.043 0.000 0.892 49 S HN 0.348 nan 8.310 nan 0.000 0.529 50 H N 1.118 120.209 119.070 0.034 0.000 2.972 50 H HA 0.352 4.905 4.556 -0.004 0.000 0.343 50 H C 1.671 177.024 175.328 0.042 0.000 1.054 50 H CA 1.373 57.445 56.048 0.040 0.000 1.412 50 H CB -0.213 29.566 29.762 0.029 0.000 1.385 50 H HN 1.254 nan 8.280 nan 0.000 0.600 51 G N 3.249 111.685 108.800 -0.607 0.000 2.180 51 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.263 51 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.263 51 G C 0.585 175.390 174.900 -0.159 0.000 0.989 51 G CA 0.769 45.592 45.100 -0.461 0.000 0.692 51 G HN 0.925 nan 8.290 nan 0.000 0.526 52 S N -0.468 115.194 115.700 -0.064 0.000 2.550 52 S HA 0.402 4.870 4.470 -0.004 0.000 0.285 52 S C 1.874 176.477 174.600 0.005 0.000 1.326 52 S CA 0.761 58.959 58.200 -0.004 0.000 1.037 52 S CB 0.756 63.985 63.200 0.048 0.000 0.838 52 S HN 1.658 nan 8.310 nan 0.000 0.519 53 A N 3.043 125.864 122.820 0.002 0.000 1.975 53 A HA 0.043 4.360 4.320 -0.004 0.000 0.215 53 A C 2.135 179.730 177.584 0.018 0.000 1.170 53 A CA 1.167 53.206 52.037 0.004 0.000 0.656 53 A CB -0.679 18.315 19.000 -0.010 0.000 0.821 53 A HN 0.939 nan 8.150 nan 0.000 0.449 54 Q N -0.283 119.521 119.800 0.007 0.000 2.123 54 Q HA -0.086 4.252 4.340 -0.004 0.000 0.199 54 Q C 1.801 177.886 176.000 0.141 0.000 0.966 54 Q CA 1.574 57.364 55.803 -0.023 0.000 0.845 54 Q CB -0.077 28.560 28.738 -0.168 0.000 0.907 54 Q HN 0.421 nan 8.270 nan 0.000 0.439 55 V N 1.055 121.086 119.914 0.194 0.000 2.453 55 V HA -0.209 3.909 4.120 -0.004 0.000 0.247 55 V C 2.118 178.341 176.094 0.214 0.000 1.048 55 V CA 1.399 63.860 62.300 0.268 0.000 1.049 55 V CB -0.367 31.587 31.823 0.218 0.000 0.672 55 V HN 0.245 nan 8.190 nan 0.000 0.457 56 K N 0.826 121.306 120.400 0.133 0.000 2.097 56 K HA -0.095 4.223 4.320 -0.004 0.000 0.206 56 K C 2.222 178.893 176.600 0.119 0.000 1.049 56 K CA 1.562 57.910 56.287 0.102 0.000 0.933 56 K CB -1.031 31.501 32.500 0.054 0.000 0.717 56 K HN 0.524 nan 8.250 nan 0.000 0.442 57 G N 0.304 109.180 108.800 0.125 0.000 2.414 57 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.215 57 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.215 57 G C 1.567 176.573 174.900 0.176 0.000 1.188 57 G CA 1.214 46.385 45.100 0.119 0.000 0.783 57 G HN 0.452 nan 8.290 nan 0.000 0.537 58 H N 0.486 119.676 119.070 0.200 0.000 2.387 58 H HA -0.001 4.553 4.556 -0.004 0.000 0.299 58 H C 2.682 178.134 175.328 0.207 0.000 1.099 58 H CA 1.810 58.021 56.048 0.271 0.000 1.315 58 H CB -0.346 29.699 29.762 0.472 0.000 1.380 58 H HN 0.291 nan 8.280 nan 0.000 0.513 59 G N 0.263 109.252 108.800 0.315 0.000 2.440 59 G HA2 -0.333 3.624 3.960 -0.004 0.000 0.218 59 G HA3 -0.333 3.624 3.960 -0.004 0.000 0.218 59 G C 1.676 176.664 174.900 0.145 0.000 1.154 59 G CA 0.852 46.087 45.100 0.225 0.000 0.767 59 G HN 0.410 nan 8.290 nan 0.000 0.552 60 K N 0.487 120.952 120.400 0.109 0.000 2.097 60 K HA -0.040 4.278 4.320 -0.004 0.000 0.205 60 K C 2.468 179.105 176.600 0.061 0.000 1.050 60 K CA 1.203 57.535 56.287 0.075 0.000 0.938 60 K CB -0.097 32.434 32.500 0.052 0.000 0.718 60 K HN 0.238 nan 8.250 nan 0.000 0.442 61 K N -0.068 120.346 120.400 0.023 0.000 2.148 61 K HA -0.068 4.250 4.320 -0.004 0.000 0.204 61 K C 1.896 178.492 176.600 -0.006 0.000 1.050 61 K CA 1.113 57.389 56.287 -0.017 0.000 0.942 61 K CB 0.088 32.529 32.500 -0.098 0.000 0.724 61 K HN -0.033 nan 8.250 nan 0.000 0.446 62 V N 1.354 121.268 119.914 -0.001 0.000 2.453 62 V HA -0.197 3.920 4.120 -0.004 0.000 0.247 62 V C 2.298 178.470 176.094 0.130 0.000 1.048 62 V CA 1.918 64.262 62.300 0.072 0.000 1.049 62 V CB -0.479 31.437 31.823 0.155 0.000 0.672 62 V HN 0.340 nan 8.190 nan 0.000 0.457 63 A N -0.193 122.727 122.820 0.166 0.000 1.898 63 A HA -0.213 4.105 4.320 -0.004 0.000 0.216 63 A C 1.982 179.719 177.584 0.255 0.000 1.181 63 A CA 1.803 54.001 52.037 0.268 0.000 0.620 63 A CB -0.558 18.581 19.000 0.231 0.000 0.819 63 A HN 0.497 nan 8.150 nan 0.000 0.442 64 D N 0.125 120.619 120.400 0.157 0.000 2.178 64 D HA -0.044 4.594 4.640 -0.004 0.000 0.201 64 D C 2.109 178.476 176.300 0.111 0.000 0.980 64 D CA 1.379 55.456 54.000 0.129 0.000 0.842 64 D CB -0.264 40.585 40.800 0.082 0.000 0.948 64 D HN 0.437 nan 8.370 nan 0.000 0.472 65 A N 0.206 123.081 122.820 0.091 0.000 1.929 65 A HA -0.033 4.285 4.320 -0.004 0.000 0.216 65 A C 2.304 179.910 177.584 0.038 0.000 1.176 65 A CA 0.563 52.639 52.037 0.065 0.000 0.628 65 A CB -0.514 18.518 19.000 0.054 0.000 0.816 65 A HN 0.198 nan 8.150 nan 0.000 0.444 66 L N -0.669 120.560 121.223 0.011 0.000 2.156 66 L HA -0.106 4.232 4.340 -0.004 0.000 0.208 66 L C 2.608 179.318 176.870 -0.266 0.000 1.095 66 L CA 1.504 56.254 54.840 -0.151 0.000 0.770 66 L CB -0.706 41.141 42.059 -0.354 0.000 0.914 66 L HN 0.316 nan 8.230 nan 0.000 0.439 67 T N -0.750 113.776 114.554 -0.045 0.000 2.821 67 T HA -0.150 4.198 4.350 -0.004 0.000 0.267 67 T C 1.729 176.431 174.700 0.003 0.000 1.046 67 T CA 1.432 63.567 62.100 0.059 0.000 1.139 67 T CB -0.273 68.758 68.868 0.272 0.000 0.871 67 T HN 0.260 nan 8.240 nan 0.000 0.454 68 N N 1.833 120.567 118.700 0.057 0.000 2.084 68 N HA -0.051 4.686 4.740 -0.004 0.000 0.190 68 N C 1.988 177.581 175.510 0.138 0.000 1.030 68 N CA 1.782 54.911 53.050 0.131 0.000 0.849 68 N CB -0.605 37.977 38.487 0.158 0.000 1.012 68 N HN 0.353 nan 8.380 nan 0.000 0.423 69 A N 0.097 122.980 122.820 0.105 0.000 1.902 69 A HA -0.059 4.259 4.320 -0.004 0.000 0.217 69 A C 2.511 180.195 177.584 0.168 0.000 1.181 69 A CA 1.690 53.833 52.037 0.176 0.000 0.623 69 A CB -0.876 18.248 19.000 0.207 0.000 0.818 69 A HN 0.190 nan 8.150 nan 0.000 0.443 70 V N -0.469 119.415 119.914 -0.050 0.000 2.515 70 V HA -0.162 3.956 4.120 -0.004 0.000 0.250 70 V C 2.914 178.894 176.094 -0.190 0.000 1.058 70 V CA 1.748 63.871 62.300 -0.296 0.000 1.064 70 V CB -0.840 30.687 31.823 -0.492 0.000 0.675 70 V HN 0.607 nan 8.190 nan 0.000 0.461 71 A N -1.483 121.216 122.820 -0.202 0.000 2.016 71 A HA -0.087 4.231 4.320 -0.004 0.000 0.217 71 A C 1.532 178.829 177.584 -0.478 0.000 1.162 71 A CA 0.896 52.731 52.037 -0.337 0.000 0.662 71 A CB -0.304 18.442 19.000 -0.423 0.000 0.812 71 A HN 0.675 nan 8.150 nan 0.000 0.450 72 H N -1.072 118.008 119.070 0.017 0.000 2.481 72 H HA 0.217 4.771 4.556 -0.003 0.000 0.273 72 H C 1.231 176.582 175.328 0.039 0.000 1.145 72 H CA -0.091 55.971 56.048 0.023 0.000 0.964 72 H CB 0.092 29.866 29.762 0.021 0.000 1.722 72 H HN 0.185 nan 8.280 nan 0.000 0.573 73 V N 0.650 120.613 119.914 0.083 0.000 2.660 73 V HA -0.223 3.895 4.120 -0.004 0.000 0.257 73 V C 1.426 177.578 176.094 0.096 0.000 1.088 73 V CA 1.980 64.346 62.300 0.110 0.000 1.106 73 V CB 0.038 31.883 31.823 0.037 0.000 0.686 73 V HN 0.443 nan 8.190 nan 0.000 0.481 74 D N -0.807 119.639 120.400 0.077 0.000 2.323 74 D HA 0.014 4.652 4.640 -0.004 0.000 0.209 74 D C 0.428 176.760 176.300 0.054 0.000 0.973 74 D CA 0.749 54.784 54.000 0.058 0.000 0.874 74 D CB 0.279 41.106 40.800 0.045 0.000 0.930 74 D HN 0.497 nan 8.370 nan 0.000 0.521 75 D N -0.382 120.060 120.400 0.070 0.000 2.735 75 D HA 0.148 4.786 4.640 -0.004 0.000 0.291 75 D C 0.940 177.266 176.300 0.044 0.000 1.205 75 D CA -0.161 53.864 54.000 0.043 0.000 0.777 75 D CB 0.544 41.359 40.800 0.025 0.000 1.234 75 D HN -0.278 nan 8.370 nan 0.000 0.520 76 M N 1.730 121.356 119.600 0.042 0.000 2.065 76 M HA -0.013 4.465 4.480 -0.004 0.000 0.259 76 M C -0.958 175.334 176.300 -0.013 0.000 1.071 76 M CA 1.938 57.253 55.300 0.025 0.000 1.109 76 M CB -0.511 32.085 32.600 -0.006 0.000 1.313 76 M HN 0.198 nan 8.290 nan 0.000 0.408 77 P HA -0.194 nan 4.420 nan 0.000 0.216 77 P C 0.675 177.954 177.300 -0.036 0.000 1.150 77 P CA 1.881 64.957 63.100 -0.040 0.000 0.843 77 P CB -0.406 31.271 31.700 -0.038 0.000 0.787 78 N N 0.020 118.701 118.700 -0.033 0.000 2.022 78 N HA -0.107 4.631 4.740 -0.004 0.000 0.194 78 N C 2.036 177.508 175.510 -0.064 0.000 1.057 78 N CA 1.653 54.675 53.050 -0.046 0.000 0.849 78 N CB -0.588 37.869 38.487 -0.050 0.000 1.044 78 N HN -0.052 nan 8.380 nan 0.000 0.424 79 A N 0.231 123.001 122.820 -0.083 0.000 2.076 79 A HA -0.063 4.254 4.320 -0.004 0.000 0.220 79 A C 1.623 179.184 177.584 -0.039 0.000 1.160 79 A CA 1.081 53.053 52.037 -0.108 0.000 0.653 79 A CB -0.462 18.465 19.000 -0.120 0.000 0.801 79 A HN 0.389 nan 8.150 nan 0.000 0.455 80 L N 0.186 121.394 121.223 -0.025 0.000 2.769 80 L HA 0.036 4.374 4.340 -0.004 0.000 0.240 80 L C 2.266 179.124 176.870 -0.020 0.000 1.163 80 L CA 0.549 55.379 54.840 -0.016 0.000 0.962 80 L CB -0.068 41.973 42.059 -0.030 0.000 1.258 80 L HN 0.531 nan 8.230 nan 0.000 0.513 81 S N 1.009 116.694 115.700 -0.026 0.000 2.368 81 S HA -0.305 4.163 4.470 -0.004 0.000 0.226 81 S C 2.194 176.786 174.600 -0.014 0.000 1.044 81 S CA 1.330 59.515 58.200 -0.025 0.000 1.062 81 S CB -0.410 62.776 63.200 -0.024 0.000 0.931 81 S HN 0.395 nan 8.310 nan 0.000 0.440 82 A N 1.606 124.426 122.820 -0.001 0.000 1.908 82 A HA 0.052 4.370 4.320 -0.004 0.000 0.218 82 A C 2.268 179.872 177.584 0.034 0.000 1.181 82 A CA 1.625 53.670 52.037 0.013 0.000 0.627 82 A CB -0.927 18.082 19.000 0.016 0.000 0.818 82 A HN 0.468 nan 8.150 nan 0.000 0.445 83 L N -0.008 121.245 121.223 0.050 0.000 2.131 83 L HA -0.096 4.242 4.340 -0.004 0.000 0.210 83 L C 2.675 179.633 176.870 0.146 0.000 1.092 83 L CA 2.050 56.961 54.840 0.118 0.000 0.759 83 L CB -0.695 41.419 42.059 0.091 0.000 0.903 83 L HN 0.347 nan 8.230 nan 0.000 0.435 84 S N -0.891 114.830 115.700 0.035 0.000 2.357 84 S HA -0.144 4.324 4.470 -0.004 0.000 0.221 84 S C 1.587 176.125 174.600 -0.105 0.000 1.031 84 S CA 1.096 59.281 58.200 -0.024 0.000 0.982 84 S CB -0.263 62.891 63.200 -0.077 0.000 0.853 84 S HN 0.485 nan 8.310 nan 0.000 0.458 85 D N 1.206 121.541 120.400 -0.108 0.000 2.182 85 D HA -0.097 4.541 4.640 -0.004 0.000 0.201 85 D C 1.899 178.142 176.300 -0.095 0.000 0.986 85 D CA 0.728 54.636 54.000 -0.153 0.000 0.847 85 D CB -0.229 40.571 40.800 -0.000 0.000 0.942 85 D HN 0.210 nan 8.370 nan 0.000 0.467 86 L N 0.747 121.956 121.223 -0.023 0.000 1.973 86 L HA -0.153 4.185 4.340 -0.004 0.000 0.208 86 L C 2.054 178.868 176.870 -0.092 0.000 1.073 86 L CA 1.984 56.797 54.840 -0.044 0.000 0.746 86 L CB -0.922 41.115 42.059 -0.036 0.000 0.891 86 L HN -0.032 nan 8.230 nan 0.000 0.433 87 H N -0.646 118.419 119.070 -0.007 0.000 2.423 87 H HA 0.078 4.632 4.556 -0.003 0.000 0.297 87 H C 1.996 177.300 175.328 -0.041 0.000 1.075 87 H CA 1.390 57.472 56.048 0.057 0.000 1.342 87 H CB -0.231 29.685 29.762 0.257 0.000 1.395 87 H HN 0.535 nan 8.280 nan 0.000 0.530 88 A N 0.099 122.793 122.820 -0.210 0.000 1.862 88 A HA -0.068 4.250 4.320 -0.004 0.000 0.211 88 A C 1.676 178.946 177.584 -0.523 0.000 1.220 88 A CA 0.997 52.500 52.037 -0.890 0.000 0.616 88 A CB -0.196 18.168 19.000 -1.060 0.000 0.878 88 A HN 0.342 nan 8.150 nan 0.000 0.453 89 H N -0.333 118.579 119.070 -0.263 0.000 2.329 89 H HA 0.048 4.603 4.556 -0.001 0.000 0.306 89 H C 2.002 177.266 175.328 -0.107 0.000 1.062 89 H CA 1.653 57.601 56.048 -0.167 0.000 1.364 89 H CB -0.411 29.282 29.762 -0.115 0.000 1.409 89 H HN 0.544 nan 8.280 nan 0.000 0.519 90 K N 0.753 121.175 120.400 0.036 0.000 1.995 90 K HA -0.005 4.312 4.320 -0.004 0.000 0.207 90 K C 2.242 178.835 176.600 -0.011 0.000 1.041 90 K CA 0.685 56.975 56.287 0.006 0.000 0.942 90 K CB -0.109 32.386 32.500 -0.009 0.000 0.731 90 K HN 0.045 nan 8.250 nan 0.000 0.439 91 L N 0.453 121.646 121.223 -0.050 0.000 2.046 91 L HA -0.062 4.276 4.340 -0.004 0.000 0.208 91 L C 0.435 177.328 176.870 0.038 0.000 1.077 91 L CA 1.140 55.957 54.840 -0.039 0.000 0.747 91 L CB -0.506 41.457 42.059 -0.159 0.000 0.896 91 L HN 0.352 nan 8.230 nan 0.000 0.432 92 R N -1.056 119.460 120.500 0.026 0.000 3.223 92 R HA -0.099 4.239 4.340 -0.004 0.000 0.262 92 R C -0.866 175.573 176.300 0.231 0.000 1.052 92 R CA -0.217 55.940 56.100 0.095 0.000 0.700 92 R CB -2.472 27.888 30.300 0.101 0.000 1.217 92 R HN 0.070 nan 8.270 nan 0.000 0.408 93 V N 1.255 121.306 119.914 0.227 0.000 2.432 93 V HA 0.056 4.174 4.120 -0.004 0.000 0.271 93 V C 1.099 177.348 176.094 0.258 0.000 1.046 93 V CA -0.322 61.990 62.300 0.020 0.000 0.945 93 V CB 1.315 33.041 31.823 -0.162 0.000 0.992 93 V HN 0.221 nan 8.190 nan 0.000 0.471 94 D N 6.911 127.403 120.400 0.153 0.000 2.487 94 D HA 0.044 4.681 4.640 -0.004 0.000 0.243 94 D C -1.491 174.855 176.300 0.077 0.000 1.154 94 D CA -1.163 52.907 54.000 0.118 0.000 0.876 94 D CB 1.913 42.797 40.800 0.140 0.000 1.161 94 D HN 0.275 nan 8.370 nan 0.000 0.478 95 P HA -0.186 nan 4.420 nan 0.000 0.218 95 P C 1.401 178.771 177.300 0.117 0.000 1.146 95 P CA 0.447 63.545 63.100 -0.004 0.000 0.820 95 P CB 0.267 31.791 31.700 -0.293 0.000 0.778 96 V N -0.383 119.545 119.914 0.024 0.000 2.913 96 V HA -0.151 3.967 4.120 -0.004 0.000 0.260 96 V C 1.629 177.702 176.094 -0.034 0.000 1.098 96 V CA 1.732 64.024 62.300 -0.013 0.000 1.121 96 V CB -0.949 30.859 31.823 -0.026 0.000 0.714 96 V HN 0.160 nan 8.190 nan 0.000 0.487 97 N N -0.458 118.214 118.700 -0.046 0.000 2.446 97 N HA -0.026 4.712 4.740 -0.004 0.000 0.179 97 N C 1.519 176.880 175.510 -0.248 0.000 1.054 97 N CA 1.074 54.025 53.050 -0.166 0.000 0.905 97 N CB -0.129 38.225 38.487 -0.222 0.000 0.973 97 N HN 0.528 nan 8.380 nan 0.000 0.448 98 F N 1.937 121.806 119.950 -0.134 0.000 2.293 98 F HA 0.018 4.543 4.527 -0.004 0.000 0.300 98 F C 2.263 177.990 175.800 -0.123 0.000 1.086 98 F CA 0.847 58.767 58.000 -0.133 0.000 1.375 98 F CB 0.025 38.928 39.000 -0.161 0.000 1.045 98 F HN -0.093 nan 8.300 nan 0.000 0.516 99 K N 0.149 120.561 120.400 0.021 0.000 2.217 99 K HA -0.038 4.280 4.320 -0.004 0.000 0.202 99 K C 1.905 178.443 176.600 -0.103 0.000 1.051 99 K CA 0.908 57.170 56.287 -0.043 0.000 0.952 99 K CB -0.186 32.262 32.500 -0.086 0.000 0.736 99 K HN 0.328 nan 8.250 nan 0.000 0.453 100 L N 0.351 121.448 121.223 -0.209 0.000 2.095 100 L HA -0.112 4.226 4.340 -0.004 0.000 0.204 100 L C 2.347 179.155 176.870 -0.103 0.000 1.080 100 L CA 0.362 54.977 54.840 -0.375 0.000 0.759 100 L CB -0.449 41.265 42.059 -0.575 0.000 0.914 100 L HN 0.120 nan 8.230 nan 0.000 0.439 101 L N -0.064 121.108 121.223 -0.085 0.000 1.988 101 L HA -0.129 4.208 4.340 -0.004 0.000 0.207 101 L C 2.654 179.535 176.870 0.019 0.000 1.071 101 L CA 1.798 56.612 54.840 -0.044 0.000 0.744 101 L CB -0.670 41.336 42.059 -0.090 0.000 0.893 101 L HN 0.068 nan 8.230 nan 0.000 0.433 102 S N -0.956 114.766 115.700 0.037 0.000 2.372 102 S HA -0.357 4.110 4.470 -0.004 0.000 0.227 102 S C 1.980 176.649 174.600 0.115 0.000 1.044 102 S CA 1.763 60.007 58.200 0.074 0.000 1.050 102 S CB -0.857 62.385 63.200 0.070 0.000 0.901 102 S HN 0.763 nan 8.310 nan 0.000 0.447 103 H N 0.629 119.721 119.070 0.037 0.000 2.352 103 H HA -0.083 4.470 4.556 -0.004 0.000 0.299 103 H C 1.986 177.372 175.328 0.096 0.000 1.097 103 H CA 1.663 57.756 56.048 0.075 0.000 1.311 103 H CB -0.781 29.012 29.762 0.051 0.000 1.377 103 H HN 0.425 nan 8.280 nan 0.000 0.504 104 C N 0.082 119.337 119.300 -0.075 0.000 2.481 104 C HA 0.041 4.499 4.460 -0.004 0.000 0.275 104 C C 2.632 177.575 174.990 -0.078 0.000 1.419 104 C CA 0.036 58.984 59.018 -0.117 0.000 1.773 104 C CB -1.045 26.699 27.740 0.008 0.000 1.862 104 C HN 0.499 nan 8.230 nan 0.000 0.530 105 L N 0.246 121.463 121.223 -0.010 0.000 2.068 105 L HA 0.092 4.430 4.340 -0.004 0.000 0.204 105 L C 2.289 179.178 176.870 0.032 0.000 1.076 105 L CA 1.593 56.466 54.840 0.055 0.000 0.753 105 L CB -1.172 40.957 42.059 0.117 0.000 0.910 105 L HN 0.261 nan 8.230 nan 0.000 0.439 106 L N -1.647 119.594 121.223 0.029 0.000 2.083 106 L HA -0.207 4.131 4.340 -0.004 0.000 0.209 106 L C 2.416 179.158 176.870 -0.213 0.000 1.083 106 L CA 0.640 55.491 54.840 0.018 0.000 0.752 106 L CB -0.287 41.872 42.059 0.166 0.000 0.899 106 L HN 0.048 nan 8.230 nan 0.000 0.433 107 V N -0.748 119.021 119.914 -0.242 0.000 2.343 107 V HA -0.300 3.818 4.120 -0.004 0.000 0.247 107 V C 2.495 178.414 176.094 -0.292 0.000 1.051 107 V CA 2.304 64.426 62.300 -0.297 0.000 1.036 107 V CB -0.536 31.103 31.823 -0.307 0.000 0.654 107 V HN 0.490 nan 8.190 nan 0.000 0.451 108 T N 0.127 114.556 114.554 -0.209 0.000 2.737 108 T HA -0.122 4.226 4.350 -0.004 0.000 0.265 108 T C 1.857 176.413 174.700 -0.240 0.000 1.038 108 T CA 1.249 63.247 62.100 -0.170 0.000 1.144 108 T CB -0.258 68.559 68.868 -0.086 0.000 0.866 108 T HN 0.138 nan 8.240 nan 0.000 0.434 109 L N 1.295 122.371 121.223 -0.244 0.000 2.017 109 L HA 0.057 4.394 4.340 -0.004 0.000 0.208 109 L C 2.824 179.407 176.870 -0.478 0.000 1.073 109 L CA 1.656 56.343 54.840 -0.255 0.000 0.745 109 L CB -1.519 40.504 42.059 -0.061 0.000 0.894 109 L HN 0.236 nan 8.230 nan 0.000 0.432 110 A N -0.695 121.593 122.820 -0.886 0.000 1.883 110 A HA -0.191 4.127 4.320 -0.004 0.000 0.217 110 A C 2.396 179.646 177.584 -0.557 0.000 1.186 110 A CA 1.976 53.297 52.037 -1.193 0.000 0.624 110 A CB -0.921 17.296 19.000 -1.306 0.000 0.822 110 A HN 0.407 nan 8.150 nan 0.000 0.444 111 A N -2.179 120.366 122.820 -0.459 0.000 2.121 111 A HA -0.090 4.227 4.320 -0.004 0.000 0.218 111 A C 1.867 179.142 177.584 -0.514 0.000 1.154 111 A CA 1.338 53.119 52.037 -0.427 0.000 0.679 111 A CB -0.614 18.125 19.000 -0.436 0.000 0.795 111 A HN 0.687 nan 8.150 nan 0.000 0.458 112 H N -1.530 117.332 119.070 -0.346 0.000 2.750 112 H HA 0.306 4.860 4.556 -0.004 0.000 0.263 112 H C -0.112 175.115 175.328 -0.168 0.000 0.964 112 H CA 0.289 56.153 56.048 -0.306 0.000 1.205 112 H CB 0.421 29.837 29.762 -0.577 0.000 1.454 112 H HN 0.308 nan 8.280 nan 0.000 0.503 113 L N 3.386 124.576 121.223 -0.055 0.000 2.709 113 L HA 0.192 4.530 4.340 -0.004 0.000 0.236 113 L C -1.507 175.383 176.870 0.033 0.000 1.266 113 L CA -1.410 53.444 54.840 0.023 0.000 0.987 113 L CB 1.241 43.346 42.059 0.076 0.000 1.306 113 L HN -0.056 nan 8.230 nan 0.000 0.467 114 P HA -0.269 nan 4.420 nan 0.000 0.215 114 P C 1.413 178.748 177.300 0.059 0.000 1.163 114 P CA 1.829 64.940 63.100 0.018 0.000 0.894 114 P CB 0.482 32.179 31.700 -0.005 0.000 0.791 115 A N -0.193 122.660 122.820 0.055 0.000 1.929 115 A HA -0.147 4.171 4.320 -0.004 0.000 0.216 115 A C 2.125 179.758 177.584 0.081 0.000 1.176 115 A CA 1.581 53.653 52.037 0.059 0.000 0.628 115 A CB -1.016 18.011 19.000 0.044 0.000 0.816 115 A HN 0.130 nan 8.150 nan 0.000 0.444 116 E N -1.019 119.243 120.200 0.103 0.000 2.158 116 E HA 0.017 4.364 4.350 -0.004 0.000 0.191 116 E C 0.328 177.035 176.600 0.179 0.000 0.982 116 E CA 0.189 56.664 56.400 0.124 0.000 0.823 116 E CB -0.253 29.524 29.700 0.128 0.000 0.766 116 E HN 0.490 nan 8.360 nan 0.000 0.468 117 F N 2.911 122.874 119.950 0.021 0.000 2.626 117 F HA 0.016 4.541 4.527 -0.004 0.000 0.368 117 F C 0.435 176.258 175.800 0.039 0.000 1.227 117 F CA -0.235 57.777 58.000 0.019 0.000 1.302 117 F CB -1.013 37.971 39.000 -0.028 0.000 1.733 117 F HN -0.175 nan 8.300 nan 0.000 0.672 118 T N 0.566 115.085 114.554 -0.058 0.000 2.788 118 T HA 0.228 4.575 4.350 -0.004 0.000 0.287 118 T C -1.599 173.000 174.700 -0.167 0.000 1.007 118 T CA -1.556 60.503 62.100 -0.069 0.000 1.005 118 T CB 1.250 70.103 68.868 -0.026 0.000 1.012 118 T HN 0.085 nan 8.240 nan 0.000 0.530 119 P HA 0.061 nan 4.420 nan 0.000 0.219 119 P C 1.617 178.856 177.300 -0.103 0.000 1.150 119 P CA 1.135 64.184 63.100 -0.085 0.000 0.814 119 P CB -0.261 31.415 31.700 -0.041 0.000 0.787 120 A N -0.527 122.250 122.820 -0.073 0.000 1.902 120 A HA -0.139 4.179 4.320 -0.004 0.000 0.217 120 A C 2.268 179.819 177.584 -0.055 0.000 1.181 120 A CA 1.724 53.729 52.037 -0.055 0.000 0.623 120 A CB -1.659 17.323 19.000 -0.031 0.000 0.818 120 A HN 0.033 nan 8.150 nan 0.000 0.443 121 V N -0.554 119.317 119.914 -0.071 0.000 2.453 121 V HA -0.249 3.869 4.120 -0.004 0.000 0.247 121 V C 2.372 178.421 176.094 -0.074 0.000 1.048 121 V CA 2.060 64.332 62.300 -0.047 0.000 1.049 121 V CB -1.072 30.738 31.823 -0.022 0.000 0.672 121 V HN 0.845 nan 8.190 nan 0.000 0.457 122 H N 0.322 119.131 119.070 -0.435 0.000 2.353 122 H HA -0.162 4.392 4.556 -0.004 0.000 0.300 122 H C 2.248 177.484 175.328 -0.152 0.000 1.090 122 H CA 1.332 57.052 56.048 -0.546 0.000 1.327 122 H CB 0.182 29.464 29.762 -0.799 0.000 1.383 122 H HN 0.426 nan 8.280 nan 0.000 0.508 123 A N 0.048 122.804 122.820 -0.106 0.000 1.898 123 A HA -0.120 4.198 4.320 -0.004 0.000 0.216 123 A C 2.548 180.133 177.584 0.002 0.000 1.181 123 A CA 1.557 53.533 52.037 -0.102 0.000 0.620 123 A CB -0.549 18.388 19.000 -0.104 0.000 0.819 123 A HN 0.463 nan 8.150 nan 0.000 0.442 124 S N -0.262 115.453 115.700 0.024 0.000 2.428 124 S HA 0.016 4.483 4.470 -0.004 0.000 0.230 124 S C 1.758 176.431 174.600 0.122 0.000 1.014 124 S CA 1.031 59.266 58.200 0.059 0.000 0.957 124 S CB -0.305 62.918 63.200 0.038 0.000 0.784 124 S HN 0.486 nan 8.310 nan 0.000 0.499 125 L N 1.323 122.641 121.223 0.158 0.000 2.095 125 L HA -0.070 4.268 4.340 -0.004 0.000 0.204 125 L C 2.504 179.533 176.870 0.265 0.000 1.080 125 L CA 1.192 56.180 54.840 0.247 0.000 0.759 125 L CB -0.422 41.821 42.059 0.306 0.000 0.914 125 L HN 0.334 nan 8.230 nan 0.000 0.439 126 D N 0.453 120.987 120.400 0.222 0.000 2.178 126 D HA -0.201 4.437 4.640 -0.004 0.000 0.201 126 D C 1.896 178.265 176.300 0.115 0.000 0.980 126 D CA 1.188 55.295 54.000 0.178 0.000 0.842 126 D CB 0.296 41.179 40.800 0.139 0.000 0.948 126 D HN 0.333 nan 8.370 nan 0.000 0.472 127 K N -0.359 120.106 120.400 0.109 0.000 2.031 127 K HA -0.107 4.211 4.320 -0.004 0.000 0.205 127 K C 2.161 178.816 176.600 0.091 0.000 1.049 127 K CA 0.639 56.973 56.287 0.080 0.000 0.939 127 K CB -0.387 32.159 32.500 0.076 0.000 0.717 127 K HN 0.106 nan 8.250 nan 0.000 0.438 128 F N 2.462 122.416 119.950 0.007 0.000 2.043 128 F HA -0.221 4.304 4.527 -0.003 0.000 0.297 128 F C 1.849 177.635 175.800 -0.024 0.000 1.121 128 F CA 1.475 59.466 58.000 -0.015 0.000 1.199 128 F CB -0.506 38.483 39.000 -0.020 0.000 0.968 128 F HN -0.115 nan 8.300 nan 0.000 0.478 129 L N -0.067 121.093 121.223 -0.106 0.000 2.127 129 L HA -0.242 4.096 4.340 -0.004 0.000 0.211 129 L C 2.667 179.423 176.870 -0.191 0.000 1.089 129 L CA 1.173 55.892 54.840 -0.202 0.000 0.757 129 L CB -1.066 41.009 42.059 0.027 0.000 0.899 129 L HN 0.344 nan 8.230 nan 0.000 0.434 130 A N -1.282 121.469 122.820 -0.115 0.000 2.014 130 A HA -0.106 4.212 4.320 -0.004 0.000 0.218 130 A C 2.461 179.941 177.584 -0.172 0.000 1.163 130 A CA 1.556 53.525 52.037 -0.113 0.000 0.652 130 A CB -0.257 18.707 19.000 -0.060 0.000 0.808 130 A HN 0.357 nan 8.150 nan 0.000 0.449 131 S N -0.296 115.278 115.700 -0.211 0.000 2.357 131 S HA -0.098 4.370 4.470 -0.004 0.000 0.221 131 S C 1.913 176.338 174.600 -0.292 0.000 1.031 131 S CA 1.261 59.331 58.200 -0.216 0.000 0.982 131 S CB -0.474 62.622 63.200 -0.172 0.000 0.853 131 S HN 0.330 nan 8.310 nan 0.000 0.458 132 V N 2.177 121.821 119.914 -0.450 0.000 2.282 132 V HA -0.230 3.888 4.120 -0.004 0.000 0.249 132 V C 2.464 178.375 176.094 -0.306 0.000 1.057 132 V CA 2.124 64.174 62.300 -0.417 0.000 1.032 132 V CB -1.064 30.430 31.823 -0.548 0.000 0.645 132 V HN 0.427 nan 8.190 nan 0.000 0.447 133 S N -0.508 115.020 115.700 -0.286 0.000 2.356 133 S HA -0.221 4.246 4.470 -0.004 0.000 0.223 133 S C 2.082 176.406 174.600 -0.461 0.000 1.032 133 S CA 1.983 59.969 58.200 -0.357 0.000 1.005 133 S CB -0.543 62.526 63.200 -0.217 0.000 0.867 133 S HN 0.690 nan 8.310 nan 0.000 0.449 134 T N 2.216 116.577 114.554 -0.322 0.000 2.699 134 T HA -0.093 4.255 4.350 -0.004 0.000 0.268 134 T C 1.916 176.459 174.700 -0.263 0.000 1.036 134 T CA 1.346 63.277 62.100 -0.283 0.000 1.147 134 T CB -0.487 68.261 68.868 -0.201 0.000 0.862 134 T HN 0.173 nan 8.240 nan 0.000 0.446 135 V N 1.604 121.377 119.914 -0.234 0.000 2.343 135 V HA -0.081 4.036 4.120 -0.004 0.000 0.247 135 V C 2.273 178.250 176.094 -0.195 0.000 1.051 135 V CA 1.424 63.614 62.300 -0.183 0.000 1.036 135 V CB -0.586 31.145 31.823 -0.154 0.000 0.654 135 V HN 0.499 nan 8.190 nan 0.000 0.451 136 L N -0.959 120.096 121.223 -0.279 0.000 2.554 136 L HA 0.031 4.369 4.340 -0.004 0.000 0.226 136 L C 1.820 178.517 176.870 -0.288 0.000 1.137 136 L CA 0.906 55.593 54.840 -0.257 0.000 0.863 136 L CB -0.535 41.366 42.059 -0.263 0.000 0.985 136 L HN 0.271 nan 8.230 nan 0.000 0.451 137 T N -1.263 113.045 114.554 -0.410 0.000 3.085 137 T HA 0.032 4.380 4.350 -0.004 0.000 0.264 137 T C 1.769 176.404 174.700 -0.109 0.000 1.019 137 T CA 0.621 62.494 62.100 -0.379 0.000 0.910 137 T CB 0.299 68.669 68.868 -0.830 0.000 1.059 137 T HN 0.457 nan 8.240 nan 0.000 0.542 138 S N 2.138 117.796 115.700 -0.071 0.000 2.335 138 S HA -0.025 4.443 4.470 -0.004 0.000 0.216 138 S C 1.365 175.990 174.600 0.042 0.000 1.032 138 S CA 0.758 58.934 58.200 -0.040 0.000 1.000 138 S CB -0.407 62.750 63.200 -0.071 0.000 0.928 138 S HN 0.362 nan 8.310 nan 0.000 0.434 139 K N 1.048 121.455 120.400 0.012 0.000 3.225 139 K HA 0.202 4.520 4.320 -0.004 0.000 0.282 139 K C -0.387 176.213 176.600 0.000 0.000 1.060 139 K CA -0.169 56.111 56.287 -0.010 0.000 1.186 139 K CB -0.275 32.162 32.500 -0.105 0.000 1.214 139 K HN 0.416 nan 8.250 nan 0.000 0.428 140 Y N 0.844 121.121 120.300 -0.039 0.000 2.965 140 Y HA 0.072 4.621 4.550 -0.003 0.000 0.497 140 Y C 1.069 177.001 175.900 0.054 0.000 1.444 140 Y CA -0.496 57.612 58.100 0.013 0.000 2.064 140 Y CB 0.137 38.586 38.460 -0.019 0.000 1.739 140 Y HN 0.016 nan 8.280 nan 0.000 0.690 141 R N 1.664 122.304 120.500 0.233 0.000 2.435 141 R HA 0.232 4.570 4.340 -0.004 0.000 0.325 141 R C -0.546 175.808 176.300 0.091 0.000 1.149 141 R CA 0.359 56.534 56.100 0.125 0.000 0.995 141 R CB -1.027 29.336 30.300 0.105 0.000 1.008 141 R HN 0.766 nan 8.270 nan 0.000 0.470 142 G N 1.525 110.370 108.800 0.075 0.000 3.105 142 G HA2 0.508 4.466 3.960 -0.004 0.000 0.277 142 G HA3 0.508 4.466 3.960 -0.004 0.000 0.277 142 G C -0.318 174.603 174.900 0.036 0.000 1.375 142 G CA -0.168 44.961 45.100 0.048 0.000 0.962 142 G HN 0.852 nan 8.290 nan 0.000 0.541 143 V N -2.632 117.296 119.914 0.024 0.000 3.673 143 V HA -0.188 3.930 4.120 -0.004 0.000 0.521 143 V C -0.565 175.548 176.094 0.032 0.000 0.682 143 V CA -0.173 62.140 62.300 0.023 0.000 2.075 143 V CB -1.574 30.260 31.823 0.019 0.000 2.486 143 V HN 0.852 nan 8.190 nan 0.000 0.514 144 L N 5.839 127.086 121.223 0.040 0.000 2.312 144 L HA 0.494 4.832 4.340 -0.004 0.000 0.287 144 L C 1.218 178.113 176.870 0.042 0.000 1.091 144 L CA 0.648 55.524 54.840 0.060 0.000 0.846 144 L CB 1.125 43.242 42.059 0.096 0.000 1.219 144 L HN 1.151 nan 8.230 nan 0.000 0.439 145 S N 4.009 119.728 115.700 0.032 0.000 2.593 145 S HA 0.238 4.706 4.470 -0.004 0.000 0.269 145 S C -1.247 173.365 174.600 0.020 0.000 1.334 145 S CA -1.125 57.087 58.200 0.019 0.000 1.015 145 S CB 0.848 64.055 63.200 0.011 0.000 0.912 145 S HN 0.458 nan 8.310 nan 0.000 0.541 146 P HA -0.169 nan 4.420 nan 0.000 0.218 146 P C 1.268 178.573 177.300 0.009 0.000 1.146 146 P CA 1.826 64.933 63.100 0.011 0.000 0.820 146 P CB -0.284 31.420 31.700 0.006 0.000 0.778 147 A N 0.267 123.092 122.820 0.008 0.000 1.930 147 A HA -0.133 4.185 4.320 -0.004 0.000 0.215 147 A C 2.026 179.615 177.584 0.009 0.000 1.176 147 A CA 1.504 53.544 52.037 0.006 0.000 0.632 147 A CB -0.882 18.119 19.000 0.002 0.000 0.819 147 A HN 0.073 nan 8.150 nan 0.000 0.445 148 D N 0.373 120.783 120.400 0.017 0.000 2.097 148 D HA -0.121 4.516 4.640 -0.004 0.000 0.197 148 D C 1.711 178.022 176.300 0.018 0.000 0.984 148 D CA 1.040 55.056 54.000 0.027 0.000 0.826 148 D CB -0.281 40.549 40.800 0.050 0.000 0.973 148 D HN 0.306 nan 8.370 nan 0.000 0.460 149 K N 0.533 120.945 120.400 0.021 0.000 2.059 149 K HA -0.131 4.187 4.320 -0.004 0.000 0.212 149 K C 2.180 178.775 176.600 -0.008 0.000 1.050 149 K CA 1.163 57.456 56.287 0.010 0.000 0.927 149 K CB -0.785 31.725 32.500 0.017 0.000 0.714 149 K HN 0.161 nan 8.250 nan 0.000 0.447 150 T N 2.006 116.560 114.554 0.001 0.000 2.643 150 T HA -0.098 4.250 4.350 -0.004 0.000 0.264 150 T C 1.670 176.371 174.700 0.002 0.000 1.045 150 T CA 1.384 63.485 62.100 0.002 0.000 1.155 150 T CB -0.303 68.568 68.868 0.005 0.000 0.863 150 T HN 0.217 nan 8.240 nan 0.000 0.420 151 N N 1.180 119.882 118.700 0.003 0.000 2.037 151 N HA -0.118 4.620 4.740 -0.004 0.000 0.196 151 N C 1.981 177.495 175.510 0.007 0.000 1.034 151 N CA 1.055 54.110 53.050 0.009 0.000 0.861 151 N CB -1.047 37.445 38.487 0.008 0.000 1.039 151 N HN 0.200 nan 8.380 nan 0.000 0.427 152 V N 1.145 121.036 119.914 -0.038 0.000 2.392 152 V HA -0.204 3.913 4.120 -0.004 0.000 0.249 152 V C 2.315 178.379 176.094 -0.049 0.000 1.059 152 V CA 1.572 63.797 62.300 -0.125 0.000 1.051 152 V CB -0.373 31.225 31.823 -0.375 0.000 0.658 152 V HN 0.321 nan 8.190 nan 0.000 0.455 153 K N -0.259 120.127 120.400 -0.024 0.000 2.116 153 K HA 0.069 4.387 4.320 -0.004 0.000 0.203 153 K C 2.157 178.798 176.600 0.067 0.000 1.052 153 K CA 1.086 57.395 56.287 0.037 0.000 0.952 153 K CB -0.262 32.248 32.500 0.016 0.000 0.729 153 K HN 0.444 nan 8.250 nan 0.000 0.446 154 A N 0.443 123.290 122.820 0.044 0.000 2.168 154 A HA 0.023 4.341 4.320 -0.004 0.000 0.215 154 A C 1.895 179.514 177.584 0.058 0.000 1.152 154 A CA 1.557 53.620 52.037 0.042 0.000 0.716 154 A CB -0.235 18.782 19.000 0.029 0.000 0.794 154 A HN 0.341 nan 8.150 nan 0.000 0.465 155 A N -2.007 120.866 122.820 0.088 0.000 1.970 155 A HA 0.125 4.443 4.320 -0.004 0.000 0.204 155 A C 1.957 179.617 177.584 0.126 0.000 1.325 155 A CA 0.513 52.618 52.037 0.113 0.000 0.767 155 A CB -0.737 18.352 19.000 0.149 0.000 0.949 155 A HN 0.707 nan 8.150 nan 0.000 0.481 156 W N 1.400 122.691 121.300 -0.015 0.000 2.402 156 W HA -0.107 4.550 4.660 -0.005 0.000 0.286 156 W C 1.889 178.406 176.519 -0.002 0.000 1.221 156 W CA 1.569 58.907 57.345 -0.011 0.000 1.257 156 W CB -0.222 29.195 29.460 -0.071 0.000 1.120 156 W HN 0.371 nan 8.180 nan 0.000 0.551 157 G N 0.762 109.619 108.800 0.096 0.000 2.418 157 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.217 157 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.217 157 G C 1.347 176.204 174.900 -0.072 0.000 1.158 157 G CA 1.049 46.160 45.100 0.017 0.000 0.771 157 G HN 0.075 nan 8.290 nan 0.000 0.545 158 K N 0.321 120.690 120.400 -0.052 0.000 2.589 158 K HA 0.185 4.503 4.320 -0.004 0.000 0.192 158 K C 1.942 178.475 176.600 -0.112 0.000 1.029 158 K CA 0.195 56.446 56.287 -0.061 0.000 1.031 158 K CB -0.137 32.361 32.500 -0.005 0.000 0.821 158 K HN 0.247 nan 8.250 nan 0.000 0.502 159 V N -1.393 118.379 119.914 -0.237 0.000 2.398 159 V HA 0.230 4.348 4.120 -0.004 0.000 0.236 159 V C 1.621 177.491 176.094 -0.373 0.000 1.054 159 V CA 1.217 63.312 62.300 -0.341 0.000 1.060 159 V CB -0.815 30.565 31.823 -0.738 0.000 0.707 159 V HN 0.567 nan 8.190 nan 0.000 0.480 160 G N 0.369 108.942 108.800 -0.378 0.000 2.536 160 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.277 160 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.277 160 G C 0.916 175.666 174.900 -0.250 0.000 1.155 160 G CA 0.334 45.269 45.100 -0.274 0.000 0.960 160 G HN 1.315 nan 8.290 nan 0.000 0.544 161 A N -0.560 122.105 122.820 -0.258 0.000 2.278 161 A HA 0.456 4.774 4.320 -0.004 0.000 0.212 161 A C 1.364 178.902 177.584 -0.077 0.000 1.213 161 A CA 1.563 53.507 52.037 -0.156 0.000 0.840 161 A CB -0.306 18.616 19.000 -0.130 0.000 0.866 161 A HN 0.689 nan 8.150 nan 0.000 0.489 162 H N -1.155 117.662 119.070 -0.422 0.000 2.520 162 H HA 0.464 5.017 4.556 -0.004 0.000 0.284 162 H C 1.871 176.673 175.328 -0.878 0.000 1.037 162 H CA -0.022 55.605 56.048 -0.702 0.000 1.168 162 H CB -0.036 29.161 29.762 -0.942 0.000 1.497 162 H HN 0.471 nan 8.280 nan 0.000 0.547 163 A N 0.169 122.752 122.820 -0.394 0.000 1.855 163 A HA -0.025 4.293 4.320 -0.004 0.000 0.215 163 A C 2.661 180.197 177.584 -0.081 0.000 1.191 163 A CA 1.482 53.352 52.037 -0.279 0.000 0.613 163 A CB -0.996 17.922 19.000 -0.137 0.000 0.829 163 A HN 0.445 nan 8.150 nan 0.000 0.442 164 G N -0.611 108.164 108.800 -0.042 0.000 2.448 164 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.219 164 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.219 164 G C 1.465 176.370 174.900 0.008 0.000 1.127 164 G CA 1.116 46.226 45.100 0.016 0.000 0.766 164 G HN 0.669 nan 8.290 nan 0.000 0.552 165 E N -0.665 119.490 120.200 -0.075 0.000 2.072 165 E HA -0.134 4.214 4.350 -0.004 0.000 0.191 165 E C 1.986 178.677 176.600 0.152 0.000 0.985 165 E CA 0.687 57.058 56.400 -0.048 0.000 0.801 165 E CB -0.127 29.423 29.700 -0.249 0.000 0.750 165 E HN 0.475 nan 8.360 nan 0.000 0.452 166 Y N -0.006 120.289 120.300 -0.008 0.000 2.286 166 Y HA 0.096 4.643 4.550 -0.004 0.000 0.293 166 Y C 2.523 178.446 175.900 0.038 0.000 1.124 166 Y CA 0.934 59.048 58.100 0.023 0.000 1.178 166 Y CB -1.170 37.293 38.460 0.004 0.000 1.010 166 Y HN 0.143 nan 8.280 nan 0.000 0.536 167 G N -0.338 108.592 108.800 0.216 0.000 2.448 167 G HA2 -0.163 3.794 3.960 -0.004 0.000 0.219 167 G HA3 -0.163 3.794 3.960 -0.004 0.000 0.219 167 G C 1.880 176.842 174.900 0.104 0.000 1.127 167 G CA 1.028 46.225 45.100 0.162 0.000 0.766 167 G HN 0.441 nan 8.290 nan 0.000 0.552 168 A N 0.399 123.284 122.820 0.107 0.000 1.930 168 A HA 0.121 4.439 4.320 -0.004 0.000 0.215 168 A C 2.082 179.705 177.584 0.065 0.000 1.176 168 A CA 1.681 53.774 52.037 0.093 0.000 0.632 168 A CB -0.267 18.794 19.000 0.101 0.000 0.819 168 A HN 0.438 nan 8.150 nan 0.000 0.445 169 E N -0.149 120.095 120.200 0.074 0.000 2.274 169 E HA 0.003 4.350 4.350 -0.004 0.000 0.194 169 E C 1.944 178.521 176.600 -0.039 0.000 0.996 169 E CA 0.686 57.099 56.400 0.020 0.000 0.840 169 E CB -0.127 29.600 29.700 0.046 0.000 0.772 169 E HN 0.549 nan 8.360 nan 0.000 0.491 170 A N 0.867 123.676 122.820 -0.018 0.000 1.872 170 A HA -0.074 4.244 4.320 -0.004 0.000 0.214 170 A C 2.107 179.614 177.584 -0.129 0.000 1.187 170 A CA 0.660 52.664 52.037 -0.055 0.000 0.614 170 A CB -0.518 18.485 19.000 0.006 0.000 0.826 170 A HN 0.263 nan 8.150 nan 0.000 0.442 171 L N -0.619 120.512 121.223 -0.154 0.000 2.042 171 L HA -0.220 4.118 4.340 -0.004 0.000 0.210 171 L C 2.669 179.234 176.870 -0.509 0.000 1.076 171 L CA 1.947 56.547 54.840 -0.400 0.000 0.749 171 L CB -0.442 41.474 42.059 -0.238 0.000 0.893 171 L HN 0.611 nan 8.230 nan 0.000 0.432 172 E N 0.323 120.438 120.200 -0.142 0.000 2.072 172 E HA -0.211 4.137 4.350 -0.004 0.000 0.191 172 E C 2.354 178.921 176.600 -0.055 0.000 0.985 172 E CA 0.889 57.289 56.400 0.000 0.000 0.801 172 E CB 0.115 29.811 29.700 -0.006 0.000 0.750 172 E HN 0.355 nan 8.360 nan 0.000 0.452 173 R N -0.038 120.398 120.500 -0.106 0.000 2.120 173 R HA -0.103 4.235 4.340 -0.004 0.000 0.234 173 R C 2.470 178.732 176.300 -0.064 0.000 1.123 173 R CA 1.568 57.608 56.100 -0.099 0.000 0.975 173 R CB -0.251 29.977 30.300 -0.119 0.000 0.866 173 R HN 0.347 nan 8.270 nan 0.000 0.446 174 M N -0.144 119.405 119.600 -0.084 0.000 2.123 174 M HA -0.107 4.371 4.480 -0.004 0.000 0.263 174 M C 1.266 177.620 176.300 0.090 0.000 1.069 174 M CA 1.660 56.990 55.300 0.050 0.000 1.133 174 M CB 0.031 32.547 32.600 -0.140 0.000 1.356 174 M HN -0.012 nan 8.290 nan 0.000 0.415 175 F N 0.521 120.517 119.950 0.076 0.000 2.171 175 F HA -0.212 4.313 4.527 -0.003 0.000 0.300 175 F C 2.227 178.034 175.800 0.012 0.000 1.090 175 F CA 1.019 59.050 58.000 0.052 0.000 1.293 175 F CB -1.069 37.934 39.000 0.005 0.000 1.013 175 F HN 0.168 nan 8.300 nan 0.000 0.486 176 L N -0.957 120.349 121.223 0.139 0.000 2.068 176 L HA -0.106 4.232 4.340 -0.004 0.000 0.204 176 L C 2.384 179.201 176.870 -0.090 0.000 1.076 176 L CA 1.472 56.325 54.840 0.021 0.000 0.753 176 L CB -1.321 40.724 42.059 -0.023 0.000 0.910 176 L HN 0.093 nan 8.230 nan 0.000 0.439 177 S N -0.628 114.938 115.700 -0.222 0.000 2.371 177 S HA -0.032 4.436 4.470 -0.004 0.000 0.224 177 S C 0.400 174.507 174.600 -0.822 0.000 1.029 177 S CA 0.750 58.600 58.200 -0.583 0.000 0.978 177 S CB -0.109 62.596 63.200 -0.826 0.000 0.833 177 S HN 0.239 nan 8.310 nan 0.000 0.466 178 F N 0.926 120.924 119.950 0.080 0.000 2.451 178 F HA 0.417 4.942 4.527 -0.004 0.000 0.367 178 F C -2.272 173.610 175.800 0.136 0.000 1.100 178 F CA -2.590 55.466 58.000 0.093 0.000 1.171 178 F CB 0.955 40.007 39.000 0.086 0.000 1.405 178 F HN -0.042 nan 8.300 nan 0.000 0.482 179 P HA -0.190 nan 4.420 nan 0.000 0.216 179 P C 1.881 179.289 177.300 0.180 0.000 1.150 179 P CA 1.859 65.057 63.100 0.164 0.000 0.843 179 P CB 0.001 31.754 31.700 0.088 0.000 0.787 180 T N -3.704 110.961 114.554 0.185 0.000 2.977 180 T HA -0.155 4.193 4.350 -0.004 0.000 0.271 180 T C 1.651 176.467 174.700 0.194 0.000 1.105 180 T CA 1.830 64.017 62.100 0.146 0.000 1.116 180 T CB -1.737 67.210 68.868 0.133 0.000 0.878 180 T HN 0.229 nan 8.240 nan 0.000 0.509 181 T N -0.260 114.485 114.554 0.319 0.000 3.035 181 T HA 0.076 4.424 4.350 -0.004 0.000 0.268 181 T C 1.739 176.760 174.700 0.535 0.000 1.109 181 T CA 0.528 62.907 62.100 0.464 0.000 1.119 181 T CB -0.452 68.700 68.868 0.474 0.000 0.900 181 T HN 0.471 nan 8.240 nan 0.000 0.503 182 K N 1.464 122.069 120.400 0.342 0.000 2.442 182 K HA -0.022 4.296 4.320 -0.004 0.000 0.198 182 K C 2.375 178.994 176.600 0.031 0.000 1.042 182 K CA 1.335 57.714 56.287 0.154 0.000 0.958 182 K CB -0.362 32.120 32.500 -0.030 0.000 0.766 182 K HN 0.668 nan 8.250 nan 0.000 0.474 183 T N -2.002 112.513 114.554 -0.066 0.000 3.098 183 T HA -0.122 4.226 4.350 -0.004 0.000 0.266 183 T C 1.266 175.650 174.700 -0.526 0.000 1.145 183 T CA 0.808 62.726 62.100 -0.303 0.000 1.092 183 T CB -0.227 68.406 68.868 -0.391 0.000 0.908 183 T HN 0.192 nan 8.240 nan 0.000 0.526 184 Y N -0.114 120.070 120.300 -0.193 0.000 2.458 184 Y HA 0.452 5.000 4.550 -0.003 0.000 0.254 184 Y C 0.272 175.673 175.900 -0.833 0.000 1.120 184 Y CA -1.204 56.589 58.100 -0.512 0.000 1.282 184 Y CB 0.452 38.519 38.460 -0.655 0.000 1.109 184 Y HN 0.247 nan 8.280 nan 0.000 0.526 185 F N 0.751 120.561 119.950 -0.234 0.000 2.564 185 F HA 0.370 4.895 4.527 -0.004 0.000 0.329 185 F C -1.992 173.614 175.800 -0.323 0.000 1.458 185 F CA -2.096 55.607 58.000 -0.496 0.000 1.117 185 F CB 0.761 39.362 39.000 -0.664 0.000 1.383 185 F HN -0.152 nan 8.300 nan 0.000 0.571 186 P HA -0.077 nan 4.420 nan 0.000 0.227 186 P C 0.774 178.080 177.300 0.010 0.000 1.161 186 P CA 1.571 64.588 63.100 -0.138 0.000 0.788 186 P CB 0.148 31.675 31.700 -0.289 0.000 0.822 187 H N -2.656 116.487 119.070 0.122 0.000 2.575 187 H HA 0.179 4.733 4.556 -0.004 0.000 0.267 187 H C 0.397 175.899 175.328 0.289 0.000 0.966 187 H CA -0.661 55.492 56.048 0.175 0.000 1.165 187 H CB -0.017 29.844 29.762 0.166 0.000 1.433 187 H HN 0.037 nan 8.280 nan 0.000 0.544 188 F N 1.310 121.320 119.950 0.100 0.000 2.378 188 F HA 0.070 4.595 4.527 -0.004 0.000 0.319 188 F C 0.702 176.495 175.800 -0.012 0.000 1.155 188 F CA -1.250 56.773 58.000 0.037 0.000 1.157 188 F CB 0.504 39.504 39.000 0.000 0.000 1.252 188 F HN 0.018 nan 8.300 nan 0.000 0.550 189 D N 1.905 122.373 120.400 0.115 0.000 2.456 189 D HA 0.221 4.859 4.640 -0.004 0.000 0.219 189 D C 0.346 176.674 176.300 0.047 0.000 1.126 189 D CA 0.061 54.089 54.000 0.045 0.000 0.890 189 D CB 0.094 40.894 40.800 0.000 0.000 1.025 189 D HN 0.431 nan 8.370 nan 0.000 0.511 190 L N 2.304 123.524 121.223 -0.005 0.000 2.627 190 L HA 0.074 4.412 4.340 -0.004 0.000 0.233 190 L C 1.083 177.957 176.870 0.006 0.000 1.144 190 L CA -0.222 54.563 54.840 -0.091 0.000 0.892 190 L CB -0.645 41.181 42.059 -0.387 0.000 1.039 190 L HN 0.343 nan 8.230 nan 0.000 0.442 191 S N -1.334 114.387 115.700 0.036 0.000 2.566 191 S HA -0.081 4.387 4.470 -0.004 0.000 0.280 191 S C 0.220 174.905 174.600 0.141 0.000 1.343 191 S CA -0.452 57.792 58.200 0.073 0.000 1.036 191 S CB 0.155 63.384 63.200 0.048 0.000 0.866 191 S HN 0.391 nan 8.310 nan 0.000 0.526 192 H N 1.209 120.299 119.070 0.034 0.000 3.125 192 H HA 0.283 4.837 4.556 -0.003 0.000 0.310 192 H C 1.623 176.970 175.328 0.031 0.000 0.980 192 H CA 0.557 56.629 56.048 0.039 0.000 1.422 192 H CB -0.433 29.346 29.762 0.028 0.000 1.432 192 H HN 1.231 nan 8.280 nan 0.000 0.577 193 G N 3.783 112.789 108.800 0.344 0.000 2.153 193 G HA2 -0.345 3.613 3.960 -0.004 0.000 0.252 193 G HA3 -0.345 3.613 3.960 -0.004 0.000 0.252 193 G C 0.311 175.247 174.900 0.060 0.000 0.994 193 G CA 0.508 45.682 45.100 0.124 0.000 0.698 193 G HN 0.916 nan 8.290 nan 0.000 0.521 194 S N -0.826 114.922 115.700 0.080 0.000 2.600 194 S HA 0.683 5.151 4.470 -0.004 0.000 0.265 194 S C 1.655 176.278 174.600 0.038 0.000 1.325 194 S CA 0.496 58.721 58.200 0.042 0.000 1.002 194 S CB 1.811 65.036 63.200 0.043 0.000 0.921 194 S HN 1.668 nan 8.310 nan 0.000 0.554 195 A N 0.893 123.717 122.820 0.006 0.000 2.072 195 A HA 0.036 4.354 4.320 -0.004 0.000 0.216 195 A C 2.305 179.888 177.584 -0.002 0.000 1.156 195 A CA 0.394 52.433 52.037 0.004 0.000 0.701 195 A CB -0.567 18.424 19.000 -0.014 0.000 0.816 195 A HN 0.850 nan 8.150 nan 0.000 0.458 196 Q N -0.209 119.564 119.800 -0.046 0.000 2.016 196 Q HA -0.101 4.237 4.340 -0.004 0.000 0.200 196 Q C 2.208 178.264 176.000 0.093 0.000 0.978 196 Q CA 1.705 57.433 55.803 -0.124 0.000 0.833 196 Q CB -0.488 28.039 28.738 -0.353 0.000 0.895 196 Q HN 0.478 nan 8.270 nan 0.000 0.427 197 V N 1.539 121.544 119.914 0.152 0.000 2.427 197 V HA -0.234 3.884 4.120 -0.004 0.000 0.248 197 V C 2.367 178.581 176.094 0.199 0.000 1.051 197 V CA 1.827 64.266 62.300 0.233 0.000 1.048 197 V CB -0.466 31.486 31.823 0.215 0.000 0.666 197 V HN 0.320 nan 8.190 nan 0.000 0.456 198 K N 0.265 120.747 120.400 0.137 0.000 2.076 198 K HA -0.054 4.264 4.320 -0.004 0.000 0.204 198 K C 2.147 178.813 176.600 0.110 0.000 1.051 198 K CA 1.276 57.628 56.287 0.108 0.000 0.949 198 K CB -0.438 32.107 32.500 0.075 0.000 0.726 198 K HN 0.461 nan 8.250 nan 0.000 0.443 199 G N -0.663 108.205 108.800 0.113 0.000 2.443 199 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.219 199 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.219 199 G C 1.267 176.274 174.900 0.178 0.000 1.131 199 G CA 0.962 46.130 45.100 0.113 0.000 0.775 199 G HN 0.392 nan 8.290 nan 0.000 0.547 200 H N 0.173 119.328 119.070 0.141 0.000 2.431 200 H HA 0.143 4.697 4.556 -0.003 0.000 0.295 200 H C 2.663 178.087 175.328 0.160 0.000 1.038 200 H CA 1.304 57.471 56.048 0.199 0.000 1.360 200 H CB -0.302 29.650 29.762 0.316 0.000 1.433 200 H HN 0.183 nan 8.280 nan 0.000 0.536 201 G N 0.905 109.797 108.800 0.154 0.000 2.462 201 G HA2 -0.317 3.640 3.960 -0.004 0.000 0.220 201 G HA3 -0.317 3.640 3.960 -0.004 0.000 0.220 201 G C 1.593 176.528 174.900 0.058 0.000 1.121 201 G CA 1.056 46.209 45.100 0.088 0.000 0.758 201 G HN 0.601 nan 8.290 nan 0.000 0.559 202 K N 0.460 120.894 120.400 0.057 0.000 2.228 202 K HA 0.118 4.436 4.320 -0.004 0.000 0.202 202 K C 2.127 178.754 176.600 0.045 0.000 1.051 202 K CA 0.924 57.245 56.287 0.056 0.000 0.960 202 K CB -0.147 32.384 32.500 0.052 0.000 0.743 202 K HN 0.172 nan 8.250 nan 0.000 0.458 203 K N 1.053 121.453 120.400 0.000 0.000 2.097 203 K HA -0.043 4.275 4.320 -0.004 0.000 0.205 203 K C 2.092 178.684 176.600 -0.014 0.000 1.050 203 K CA 1.314 57.592 56.287 -0.016 0.000 0.938 203 K CB -0.126 32.337 32.500 -0.062 0.000 0.718 203 K HN -0.032 nan 8.250 nan 0.000 0.442 204 V N 1.643 121.528 119.914 -0.049 0.000 2.261 204 V HA -0.255 3.863 4.120 -0.004 0.000 0.246 204 V C 2.378 178.529 176.094 0.095 0.000 1.047 204 V CA 2.165 64.472 62.300 0.012 0.000 1.015 204 V CB -0.808 31.028 31.823 0.023 0.000 0.642 204 V HN 0.349 nan 8.190 nan 0.000 0.446 205 A N -0.496 122.420 122.820 0.160 0.000 2.067 205 A HA -0.185 4.133 4.320 -0.004 0.000 0.219 205 A C 1.889 179.642 177.584 0.281 0.000 1.158 205 A CA 1.678 53.904 52.037 0.315 0.000 0.661 205 A CB -0.493 18.703 19.000 0.326 0.000 0.801 205 A HN 0.543 nan 8.150 nan 0.000 0.452 206 D N -0.056 120.437 120.400 0.155 0.000 2.162 206 D HA 0.067 4.705 4.640 -0.004 0.000 0.203 206 D C 2.179 178.525 176.300 0.076 0.000 0.967 206 D CA 1.334 55.407 54.000 0.121 0.000 0.840 206 D CB -0.249 40.598 40.800 0.079 0.000 0.972 206 D HN 0.390 nan 8.370 nan 0.000 0.482 207 A N 0.241 123.089 122.820 0.047 0.000 2.014 207 A HA -0.009 4.309 4.320 -0.004 0.000 0.218 207 A C 2.234 179.799 177.584 -0.031 0.000 1.163 207 A CA 0.568 52.607 52.037 0.003 0.000 0.652 207 A CB -0.492 18.510 19.000 0.003 0.000 0.808 207 A HN 0.187 nan 8.150 nan 0.000 0.449 208 L N -0.934 120.270 121.223 -0.032 0.000 2.179 208 L HA -0.094 4.244 4.340 -0.004 0.000 0.208 208 L C 2.646 179.280 176.870 -0.393 0.000 1.096 208 L CA 1.462 56.185 54.840 -0.195 0.000 0.779 208 L CB -0.524 41.373 42.059 -0.270 0.000 0.922 208 L HN 0.327 nan 8.230 nan 0.000 0.443 209 T N -0.676 113.797 114.554 -0.135 0.000 2.737 209 T HA -0.167 4.181 4.350 -0.004 0.000 0.265 209 T C 1.695 176.379 174.700 -0.026 0.000 1.038 209 T CA 1.565 63.659 62.100 -0.010 0.000 1.144 209 T CB -0.235 68.822 68.868 0.314 0.000 0.866 209 T HN 0.235 nan 8.240 nan 0.000 0.434 210 N N 1.417 120.116 118.700 -0.002 0.000 2.223 210 N HA -0.013 4.725 4.740 -0.004 0.000 0.185 210 N C 1.827 177.332 175.510 -0.010 0.000 1.016 210 N CA 1.372 54.416 53.050 -0.011 0.000 0.863 210 N CB -0.392 38.050 38.487 -0.074 0.000 0.983 210 N HN 0.368 nan 8.380 nan 0.000 0.429 211 A N -0.292 122.517 122.820 -0.019 0.000 1.930 211 A HA -0.007 4.311 4.320 -0.004 0.000 0.217 211 A C 2.400 180.095 177.584 0.185 0.000 1.175 211 A CA 1.266 53.335 52.037 0.054 0.000 0.627 211 A CB -0.644 18.366 19.000 0.017 0.000 0.815 211 A HN 0.159 nan 8.150 nan 0.000 0.443 212 V N -0.147 119.805 119.914 0.064 0.000 2.307 212 V HA -0.211 3.907 4.120 -0.004 0.000 0.245 212 V C 3.071 179.191 176.094 0.044 0.000 1.045 212 V CA 1.808 64.076 62.300 -0.054 0.000 1.024 212 V CB -1.199 30.412 31.823 -0.352 0.000 0.651 212 V HN 0.594 nan 8.190 nan 0.000 0.449 213 A N -0.928 121.946 122.820 0.090 0.000 1.917 213 A HA -0.232 4.085 4.320 -0.004 0.000 0.219 213 A C 1.681 179.353 177.584 0.147 0.000 1.182 213 A CA 1.617 53.740 52.037 0.144 0.000 0.633 213 A CB -0.664 18.479 19.000 0.238 0.000 0.819 213 A HN 0.750 nan 8.150 nan 0.000 0.448 214 H N -1.081 118.003 119.070 0.022 0.000 2.533 214 H HA 0.253 4.807 4.556 -0.004 0.000 0.281 214 H C 1.207 176.558 175.328 0.038 0.000 1.238 214 H CA 0.092 56.154 56.048 0.023 0.000 1.024 214 H CB 0.446 30.216 29.762 0.012 0.000 1.604 214 H HN 0.264 nan 8.280 nan 0.000 0.531 215 V N 0.579 120.586 119.914 0.154 0.000 2.469 215 V HA -0.213 3.905 4.120 -0.004 0.000 0.251 215 V C 1.411 177.568 176.094 0.105 0.000 1.064 215 V CA 1.983 64.383 62.300 0.166 0.000 1.066 215 V CB -0.007 31.908 31.823 0.153 0.000 0.667 215 V HN 0.552 nan 8.190 nan 0.000 0.461 216 D N -0.678 119.762 120.400 0.068 0.000 2.340 216 D HA 0.030 4.668 4.640 -0.004 0.000 0.220 216 D C 0.266 176.587 176.300 0.035 0.000 1.039 216 D CA 0.788 54.812 54.000 0.040 0.000 0.866 216 D CB 0.369 41.180 40.800 0.019 0.000 0.913 216 D HN 0.577 nan 8.370 nan 0.000 0.523 217 D N -0.244 120.190 120.400 0.058 0.000 3.256 217 D HA 0.126 4.764 4.640 -0.004 0.000 0.332 217 D C 1.276 177.612 176.300 0.060 0.000 1.327 217 D CA -0.069 53.963 54.000 0.053 0.000 0.735 217 D CB 0.121 40.958 40.800 0.062 0.000 1.280 217 D HN -0.185 nan 8.370 nan 0.000 0.572 218 M N -0.110 119.504 119.600 0.023 0.000 2.159 218 M HA 0.030 4.507 4.480 -0.004 0.000 0.263 218 M C -0.852 175.423 176.300 -0.042 0.000 1.063 218 M CA 1.360 56.647 55.300 -0.021 0.000 1.110 218 M CB -1.037 31.514 32.600 -0.081 0.000 1.374 218 M HN 0.116 nan 8.290 nan 0.000 0.411 219 P HA -0.136 nan 4.420 nan 0.000 0.216 219 P C 0.537 177.822 177.300 -0.025 0.000 1.150 219 P CA 1.396 64.473 63.100 -0.039 0.000 0.843 219 P CB -0.085 31.596 31.700 -0.032 0.000 0.787 220 N N -1.079 117.617 118.700 -0.007 0.000 2.197 220 N HA -0.010 4.728 4.740 -0.004 0.000 0.184 220 N C 1.780 177.281 175.510 -0.015 0.000 1.030 220 N CA 1.154 54.205 53.050 0.001 0.000 0.851 220 N CB -1.113 37.391 38.487 0.027 0.000 1.003 220 N HN -0.070 nan 8.380 nan 0.000 0.430 221 A N 1.012 123.818 122.820 -0.024 0.000 1.884 221 A HA -0.137 4.181 4.320 -0.004 0.000 0.219 221 A C 1.703 179.230 177.584 -0.094 0.000 1.197 221 A CA 1.387 53.361 52.037 -0.105 0.000 0.637 221 A CB -0.983 17.914 19.000 -0.172 0.000 0.827 221 A HN 0.286 nan 8.150 nan 0.000 0.450 222 L N 0.885 122.062 121.223 -0.076 0.000 2.629 222 L HA 0.009 4.347 4.340 -0.004 0.000 0.230 222 L C 2.419 179.264 176.870 -0.041 0.000 1.151 222 L CA 0.568 55.367 54.840 -0.068 0.000 0.924 222 L CB -0.550 41.452 42.059 -0.094 0.000 1.137 222 L HN 0.588 nan 8.230 nan 0.000 0.457 223 S N 1.450 117.132 115.700 -0.030 0.000 2.368 223 S HA -0.310 4.158 4.470 -0.004 0.000 0.226 223 S C 2.088 176.691 174.600 0.005 0.000 1.044 223 S CA 1.385 59.577 58.200 -0.014 0.000 1.062 223 S CB -0.423 62.771 63.200 -0.011 0.000 0.931 223 S HN 0.425 nan 8.310 nan 0.000 0.440 224 A N 0.382 123.209 122.820 0.010 0.000 2.167 224 A HA 0.361 4.679 4.320 -0.004 0.000 0.214 224 A C 2.082 179.704 177.584 0.064 0.000 1.151 224 A CA 0.809 52.864 52.037 0.030 0.000 0.735 224 A CB -0.523 18.492 19.000 0.024 0.000 0.802 224 A HN 0.480 nan 8.150 nan 0.000 0.467 225 L N 0.112 121.371 121.223 0.059 0.000 2.209 225 L HA -0.013 4.325 4.340 -0.004 0.000 0.207 225 L C 2.658 179.618 176.870 0.150 0.000 1.094 225 L CA 2.088 56.996 54.840 0.113 0.000 0.790 225 L CB -0.246 41.835 42.059 0.037 0.000 0.932 225 L HN 0.450 nan 8.230 nan 0.000 0.447 226 S N -2.497 113.238 115.700 0.059 0.000 2.436 226 S HA -0.130 4.338 4.470 -0.004 0.000 0.228 226 S C 1.807 176.474 174.600 0.113 0.000 1.014 226 S CA 0.789 59.017 58.200 0.046 0.000 0.950 226 S CB -0.392 62.798 63.200 -0.017 0.000 0.784 226 S HN 0.461 nan 8.310 nan 0.000 0.504 227 D N 1.217 121.682 120.400 0.108 0.000 2.149 227 D HA -0.020 4.618 4.640 -0.004 0.000 0.201 227 D C 1.865 178.247 176.300 0.137 0.000 0.972 227 D CA 0.696 54.765 54.000 0.115 0.000 0.835 227 D CB -0.159 40.675 40.800 0.056 0.000 0.966 227 D HN 0.364 nan 8.370 nan 0.000 0.476 228 L N 0.849 122.160 121.223 0.148 0.000 1.955 228 L HA -0.190 4.148 4.340 -0.004 0.000 0.213 228 L C 2.185 179.096 176.870 0.068 0.000 1.072 228 L CA 2.045 56.948 54.840 0.105 0.000 0.755 228 L CB -0.931 41.207 42.059 0.130 0.000 0.888 228 L HN 0.037 nan 8.230 nan 0.000 0.432 229 H N -0.359 118.757 119.070 0.077 0.000 2.261 229 H HA 0.061 4.615 4.556 -0.003 0.000 0.301 229 H C 2.115 177.482 175.328 0.065 0.000 1.067 229 H CA 1.657 57.765 56.048 0.099 0.000 1.297 229 H CB -0.917 28.986 29.762 0.236 0.000 1.377 229 H HN 0.479 nan 8.280 nan 0.000 0.492 230 A N -0.436 122.500 122.820 0.193 0.000 2.019 230 A HA -0.186 4.132 4.320 -0.004 0.000 0.219 230 A C 1.637 179.104 177.584 -0.195 0.000 1.164 230 A CA 2.057 54.109 52.037 0.027 0.000 0.644 230 A CB -0.406 18.625 19.000 0.052 0.000 0.805 230 A HN 0.533 nan 8.150 nan 0.000 0.449 231 H N -2.314 116.725 119.070 -0.052 0.000 2.373 231 H HA 0.220 4.774 4.556 -0.004 0.000 0.290 231 H C 1.873 177.156 175.328 -0.074 0.000 0.989 231 H CA 0.413 56.410 56.048 -0.084 0.000 1.250 231 H CB 0.337 30.067 29.762 -0.053 0.000 1.477 231 H HN 0.083 nan 8.280 nan 0.000 0.551 232 K N 0.608 121.060 120.400 0.086 0.000 2.288 232 K HA 0.023 4.341 4.320 -0.004 0.000 0.201 232 K C 1.273 177.858 176.600 -0.025 0.000 1.048 232 K CA 0.898 57.200 56.287 0.025 0.000 0.956 232 K CB 0.322 32.831 32.500 0.016 0.000 0.746 232 K HN 0.323 nan 8.250 nan 0.000 0.461 233 L N -1.194 119.999 121.223 -0.049 0.000 2.653 233 L HA 0.212 4.550 4.340 -0.004 0.000 0.230 233 L C 0.217 177.063 176.870 -0.041 0.000 1.055 233 L CA -0.411 54.389 54.840 -0.066 0.000 0.880 233 L CB 0.301 42.275 42.059 -0.142 0.000 1.195 233 L HN -0.109 nan 8.230 nan 0.000 0.492 234 R N 1.331 121.781 120.500 -0.084 0.000 3.261 234 R HA -0.102 4.235 4.340 -0.004 0.000 0.257 234 R C -0.881 175.476 176.300 0.096 0.000 1.014 234 R CA 0.145 56.159 56.100 -0.144 0.000 0.681 234 R CB -2.450 27.722 30.300 -0.213 0.000 1.155 234 R HN 0.075 nan 8.270 nan 0.000 0.424 235 V N 1.344 121.329 119.914 0.119 0.000 2.508 235 V HA 0.048 4.166 4.120 -0.004 0.000 0.281 235 V C 1.352 177.621 176.094 0.292 0.000 1.041 235 V CA -0.298 61.983 62.300 -0.033 0.000 1.016 235 V CB 1.226 32.890 31.823 -0.266 0.000 0.984 235 V HN 0.212 nan 8.190 nan 0.000 0.478 236 D N 6.596 127.122 120.400 0.210 0.000 2.450 236 D HA 0.051 4.689 4.640 -0.004 0.000 0.247 236 D C -1.489 174.909 176.300 0.163 0.000 1.162 236 D CA -1.198 52.919 54.000 0.195 0.000 0.879 236 D CB 1.898 42.799 40.800 0.169 0.000 1.163 236 D HN 0.276 nan 8.370 nan 0.000 0.472 237 P HA -0.213 nan 4.420 nan 0.000 0.218 237 P C 1.506 178.898 177.300 0.153 0.000 1.154 237 P CA 0.608 63.760 63.100 0.087 0.000 0.872 237 P CB 0.191 31.769 31.700 -0.204 0.000 0.790 238 V N -0.269 119.665 119.914 0.034 0.000 2.594 238 V HA -0.228 3.890 4.120 -0.004 0.000 0.253 238 V C 1.833 177.919 176.094 -0.012 0.000 1.069 238 V CA 1.934 64.232 62.300 -0.003 0.000 1.082 238 V CB -1.127 30.676 31.823 -0.034 0.000 0.680 238 V HN 0.113 nan 8.190 nan 0.000 0.469 239 N N 0.115 118.809 118.700 -0.009 0.000 2.223 239 N HA -0.150 4.587 4.740 -0.004 0.000 0.185 239 N C 1.636 177.033 175.510 -0.187 0.000 1.016 239 N CA 1.915 54.884 53.050 -0.136 0.000 0.863 239 N CB -0.435 37.902 38.487 -0.250 0.000 0.983 239 N HN 0.591 nan 8.380 nan 0.000 0.429 240 F N 1.705 121.595 119.950 -0.099 0.000 2.269 240 F HA -0.032 4.492 4.527 -0.004 0.000 0.301 240 F C 2.252 178.003 175.800 -0.083 0.000 1.082 240 F CA 0.897 58.845 58.000 -0.087 0.000 1.360 240 F CB -0.066 38.876 39.000 -0.098 0.000 1.041 240 F HN -0.059 nan 8.300 nan 0.000 0.512 241 K N 0.053 120.491 120.400 0.064 0.000 2.296 241 K HA -0.004 4.314 4.320 -0.004 0.000 0.200 241 K C 1.882 178.442 176.600 -0.067 0.000 1.048 241 K CA 0.671 56.959 56.287 0.001 0.000 0.966 241 K CB -0.110 32.367 32.500 -0.038 0.000 0.754 241 K HN 0.341 nan 8.250 nan 0.000 0.466 242 L N 0.278 121.398 121.223 -0.172 0.000 2.068 242 L HA -0.121 4.217 4.340 -0.004 0.000 0.204 242 L C 2.288 179.101 176.870 -0.095 0.000 1.076 242 L CA 0.399 55.040 54.840 -0.331 0.000 0.753 242 L CB -0.450 41.294 42.059 -0.526 0.000 0.910 242 L HN 0.114 nan 8.230 nan 0.000 0.439 243 L N -0.293 120.886 121.223 -0.074 0.000 2.131 243 L HA -0.143 4.194 4.340 -0.004 0.000 0.210 243 L C 2.488 179.376 176.870 0.031 0.000 1.092 243 L CA 1.680 56.501 54.840 -0.032 0.000 0.759 243 L CB -0.545 41.479 42.059 -0.060 0.000 0.903 243 L HN 0.090 nan 8.230 nan 0.000 0.435 244 S N -1.466 114.271 115.700 0.062 0.000 2.368 244 S HA -0.216 4.252 4.470 -0.004 0.000 0.224 244 S C 1.910 176.591 174.600 0.135 0.000 1.029 244 S CA 1.220 59.483 58.200 0.104 0.000 0.988 244 S CB -0.556 62.709 63.200 0.108 0.000 0.838 244 S HN 0.747 nan 8.310 nan 0.000 0.462 245 H N 0.956 120.050 119.070 0.041 0.000 2.353 245 H HA -0.054 4.500 4.556 -0.004 0.000 0.300 245 H C 2.070 177.434 175.328 0.060 0.000 1.090 245 H CA 1.675 57.763 56.048 0.066 0.000 1.327 245 H CB -0.844 28.959 29.762 0.070 0.000 1.383 245 H HN 0.358 nan 8.280 nan 0.000 0.508 246 C N 0.033 119.297 119.300 -0.060 0.000 2.422 246 C HA -0.043 4.415 4.460 -0.004 0.000 0.279 246 C C 2.996 177.908 174.990 -0.130 0.000 1.305 246 C CA 0.808 59.742 59.018 -0.139 0.000 1.757 246 C CB -1.161 26.565 27.740 -0.023 0.000 1.962 246 C HN 0.547 nan 8.230 nan 0.000 0.499 247 L N -0.016 121.185 121.223 -0.037 0.000 2.093 247 L HA -0.118 4.220 4.340 -0.004 0.000 0.208 247 L C 2.499 179.344 176.870 -0.041 0.000 1.085 247 L CA 1.216 56.065 54.840 0.014 0.000 0.755 247 L CB -0.389 41.745 42.059 0.125 0.000 0.904 247 L HN 0.375 nan 8.230 nan 0.000 0.435 248 L N -1.337 119.852 121.223 -0.056 0.000 2.093 248 L HA -0.182 4.156 4.340 -0.004 0.000 0.208 248 L C 2.421 179.062 176.870 -0.382 0.000 1.085 248 L CA 0.744 55.514 54.840 -0.117 0.000 0.755 248 L CB -0.356 41.722 42.059 0.031 0.000 0.904 248 L HN 0.057 nan 8.230 nan 0.000 0.435 249 V N -0.838 118.851 119.914 -0.375 0.000 2.358 249 V HA -0.256 3.862 4.120 -0.004 0.000 0.246 249 V C 2.497 178.323 176.094 -0.446 0.000 1.047 249 V CA 2.211 64.259 62.300 -0.419 0.000 1.035 249 V CB -0.694 30.889 31.823 -0.399 0.000 0.658 249 V HN 0.465 nan 8.190 nan 0.000 0.452 250 T N 0.314 114.633 114.554 -0.390 0.000 2.701 250 T HA -0.152 4.196 4.350 -0.004 0.000 0.263 250 T C 1.921 176.290 174.700 -0.552 0.000 1.040 250 T CA 1.527 63.350 62.100 -0.462 0.000 1.147 250 T CB -0.356 68.327 68.868 -0.307 0.000 0.865 250 T HN 0.205 nan 8.240 nan 0.000 0.426 251 L N 1.317 122.299 121.223 -0.401 0.000 2.013 251 L HA -0.041 4.297 4.340 -0.004 0.000 0.212 251 L C 2.626 179.197 176.870 -0.499 0.000 1.073 251 L CA 1.870 56.512 54.840 -0.330 0.000 0.753 251 L CB -0.955 41.021 42.059 -0.139 0.000 0.890 251 L HN 0.276 nan 8.230 nan 0.000 0.432 252 A N -1.602 120.702 122.820 -0.860 0.000 2.066 252 A HA 0.081 4.398 4.320 -0.004 0.000 0.218 252 A C 2.293 179.566 177.584 -0.517 0.000 1.157 252 A CA 1.276 52.681 52.037 -1.053 0.000 0.670 252 A CB -0.684 17.402 19.000 -1.524 0.000 0.804 252 A HN 0.456 nan 8.150 nan 0.000 0.453 253 A N -1.865 120.654 122.820 -0.502 0.000 2.030 253 A HA 0.068 4.386 4.320 -0.004 0.000 0.215 253 A C 1.906 179.284 177.584 -0.345 0.000 1.164 253 A CA 1.026 52.807 52.037 -0.428 0.000 0.697 253 A CB -0.431 18.245 19.000 -0.541 0.000 0.827 253 A HN 0.537 nan 8.150 nan 0.000 0.457 254 H N -1.073 117.815 119.070 -0.303 0.000 2.553 254 H HA 0.331 4.885 4.556 -0.004 0.000 0.276 254 H C 0.157 175.426 175.328 -0.099 0.000 0.979 254 H CA 0.512 56.421 56.048 -0.231 0.000 1.268 254 H CB 0.282 29.768 29.762 -0.459 0.000 1.450 254 H HN 0.292 nan 8.280 nan 0.000 0.527 255 L N 3.053 124.284 121.223 0.013 0.000 2.784 255 L HA 0.188 4.526 4.340 -0.004 0.000 0.241 255 L C -1.539 175.375 176.870 0.074 0.000 1.352 255 L CA -1.256 53.620 54.840 0.060 0.000 0.911 255 L CB 1.611 43.724 42.059 0.090 0.000 1.227 255 L HN 0.010 nan 8.230 nan 0.000 0.501 256 P HA -0.248 nan 4.420 nan 0.000 0.211 256 P C 1.450 178.821 177.300 0.119 0.000 1.179 256 P CA 1.747 64.894 63.100 0.078 0.000 0.910 256 P CB 0.436 32.158 31.700 0.036 0.000 0.785 257 A N -0.158 122.711 122.820 0.082 0.000 2.076 257 A HA -0.192 4.125 4.320 -0.004 0.000 0.220 257 A C 2.214 179.848 177.584 0.082 0.000 1.160 257 A CA 1.719 53.799 52.037 0.072 0.000 0.653 257 A CB -1.279 17.751 19.000 0.050 0.000 0.801 257 A HN 0.310 nan 8.150 nan 0.000 0.455 258 E N -2.162 118.103 120.200 0.108 0.000 2.400 258 E HA 0.071 4.419 4.350 -0.004 0.000 0.195 258 E C -0.312 176.385 176.600 0.161 0.000 1.012 258 E CA -0.345 56.122 56.400 0.113 0.000 0.875 258 E CB 0.060 29.826 29.700 0.109 0.000 0.859 258 E HN 0.465 nan 8.360 nan 0.000 0.498 259 F N 2.459 122.421 119.950 0.020 0.000 2.640 259 F HA 0.113 4.639 4.527 -0.001 0.000 0.354 259 F C 0.293 176.120 175.800 0.045 0.000 1.213 259 F CA -0.229 57.783 58.000 0.020 0.000 1.314 259 F CB -0.330 38.658 39.000 -0.020 0.000 1.679 259 F HN -0.177 nan 8.300 nan 0.000 0.622 260 T N 0.519 115.016 114.554 -0.096 0.000 2.847 260 T HA 0.307 4.655 4.350 -0.004 0.000 0.279 260 T C -1.634 172.971 174.700 -0.159 0.000 0.984 260 T CA -1.760 60.295 62.100 -0.076 0.000 0.988 260 T CB 1.506 70.353 68.868 -0.036 0.000 1.040 260 T HN 0.080 nan 8.240 nan 0.000 0.528 261 P HA -0.075 nan 4.420 nan 0.000 0.216 261 P C 1.698 178.934 177.300 -0.106 0.000 1.153 261 P CA 1.743 64.794 63.100 -0.082 0.000 0.858 261 P CB -0.333 31.337 31.700 -0.050 0.000 0.789 262 A N -0.746 122.027 122.820 -0.078 0.000 1.902 262 A HA -0.175 4.142 4.320 -0.004 0.000 0.217 262 A C 2.306 179.849 177.584 -0.068 0.000 1.181 262 A CA 2.037 54.037 52.037 -0.062 0.000 0.623 262 A CB -1.720 17.257 19.000 -0.039 0.000 0.818 262 A HN 0.043 nan 8.150 nan 0.000 0.443 263 V N -0.454 119.400 119.914 -0.099 0.000 2.358 263 V HA -0.279 3.839 4.120 -0.004 0.000 0.246 263 V C 2.346 178.354 176.094 -0.143 0.000 1.047 263 V CA 2.234 64.474 62.300 -0.100 0.000 1.035 263 V CB -1.221 30.542 31.823 -0.100 0.000 0.658 263 V HN 0.847 nan 8.190 nan 0.000 0.452 264 H N 0.746 119.505 119.070 -0.519 0.000 2.280 264 H HA -0.254 4.300 4.556 -0.003 0.000 0.294 264 H C 2.330 177.561 175.328 -0.162 0.000 1.064 264 H CA 1.876 57.564 56.048 -0.600 0.000 1.208 264 H CB -0.138 29.222 29.762 -0.670 0.000 1.365 264 H HN 0.348 nan 8.280 nan 0.000 0.511 265 A N 0.160 122.951 122.820 -0.049 0.000 1.954 265 A HA -0.288 4.030 4.320 -0.004 0.000 0.222 265 A C 2.569 180.180 177.584 0.045 0.000 1.199 265 A CA 2.471 54.473 52.037 -0.057 0.000 0.657 265 A CB -1.045 17.898 19.000 -0.095 0.000 0.823 265 A HN 0.584 nan 8.150 nan 0.000 0.463 266 S N -0.619 115.110 115.700 0.049 0.000 2.387 266 S HA 0.009 4.477 4.470 -0.004 0.000 0.226 266 S C 1.746 176.432 174.600 0.142 0.000 1.026 266 S CA 1.318 59.564 58.200 0.077 0.000 0.972 266 S CB -0.351 62.875 63.200 0.043 0.000 0.814 266 S HN 0.511 nan 8.310 nan 0.000 0.477 267 L N 1.391 122.714 121.223 0.166 0.000 2.156 267 L HA -0.057 4.281 4.340 -0.004 0.000 0.208 267 L C 2.424 179.467 176.870 0.290 0.000 1.095 267 L CA 1.041 56.026 54.840 0.241 0.000 0.770 267 L CB -0.442 41.782 42.059 0.275 0.000 0.914 267 L HN 0.273 nan 8.230 nan 0.000 0.439 268 D N 0.672 121.229 120.400 0.262 0.000 2.144 268 D HA -0.232 4.406 4.640 -0.004 0.000 0.199 268 D C 2.131 178.530 176.300 0.164 0.000 0.984 268 D CA 1.247 55.386 54.000 0.230 0.000 0.834 268 D CB 0.325 41.261 40.800 0.228 0.000 0.955 268 D HN 0.197 nan 8.370 nan 0.000 0.465 269 K N -0.732 119.758 120.400 0.150 0.000 2.103 269 K HA -0.126 4.192 4.320 -0.004 0.000 0.204 269 K C 2.154 178.832 176.600 0.131 0.000 1.052 269 K CA 0.629 56.984 56.287 0.113 0.000 0.945 269 K CB -0.331 32.227 32.500 0.095 0.000 0.722 269 K HN 0.055 nan 8.250 nan 0.000 0.443 270 F N 1.192 121.160 119.950 0.029 0.000 2.060 270 F HA -0.108 4.417 4.527 -0.004 0.000 0.295 270 F C 1.527 177.324 175.800 -0.005 0.000 1.120 270 F CA 1.393 59.396 58.000 0.005 0.000 1.205 270 F CB -0.270 38.733 39.000 0.005 0.000 0.986 270 F HN -0.075 nan 8.300 nan 0.000 0.470 271 L N 0.295 121.581 121.223 0.106 0.000 2.079 271 L HA -0.234 4.104 4.340 -0.004 0.000 0.210 271 L C 2.797 179.610 176.870 -0.095 0.000 1.081 271 L CA 1.162 55.985 54.840 -0.028 0.000 0.752 271 L CB -1.223 40.925 42.059 0.150 0.000 0.896 271 L HN 0.324 nan 8.230 nan 0.000 0.433 272 A N -0.702 122.097 122.820 -0.035 0.000 1.940 272 A HA -0.197 4.121 4.320 -0.004 0.000 0.219 272 A C 2.501 180.008 177.584 -0.129 0.000 1.176 272 A CA 2.151 54.156 52.037 -0.053 0.000 0.631 272 A CB -0.502 18.492 19.000 -0.010 0.000 0.814 272 A HN 0.405 nan 8.150 nan 0.000 0.446 273 S N -0.496 115.098 115.700 -0.177 0.000 2.371 273 S HA -0.091 4.377 4.470 -0.004 0.000 0.224 273 S C 1.902 176.327 174.600 -0.292 0.000 1.029 273 S CA 1.237 59.306 58.200 -0.217 0.000 0.978 273 S CB -0.460 62.611 63.200 -0.215 0.000 0.833 273 S HN 0.351 nan 8.310 nan 0.000 0.466 274 V N 2.000 121.663 119.914 -0.417 0.000 2.255 274 V HA -0.202 3.916 4.120 -0.004 0.000 0.247 274 V C 2.475 178.394 176.094 -0.292 0.000 1.051 274 V CA 2.029 64.092 62.300 -0.396 0.000 1.018 274 V CB -1.088 30.459 31.823 -0.460 0.000 0.641 274 V HN 0.424 nan 8.190 nan 0.000 0.445 275 S N -0.034 115.514 115.700 -0.253 0.000 2.374 275 S HA -0.235 4.233 4.470 -0.004 0.000 0.227 275 S C 2.060 176.397 174.600 -0.437 0.000 1.037 275 S CA 2.115 60.119 58.200 -0.326 0.000 1.024 275 S CB -0.532 62.560 63.200 -0.181 0.000 0.861 275 S HN 0.748 nan 8.310 nan 0.000 0.456 276 T N 1.895 116.268 114.554 -0.301 0.000 2.788 276 T HA -0.038 4.310 4.350 -0.004 0.000 0.268 276 T C 1.914 176.462 174.700 -0.253 0.000 1.044 276 T CA 1.065 63.005 62.100 -0.268 0.000 1.139 276 T CB -0.431 68.322 68.868 -0.192 0.000 0.867 276 T HN 0.209 nan 8.240 nan 0.000 0.454 277 V N 1.707 121.478 119.914 -0.239 0.000 2.295 277 V HA -0.111 4.007 4.120 -0.004 0.000 0.246 277 V C 2.403 178.375 176.094 -0.203 0.000 1.049 277 V CA 1.517 63.702 62.300 -0.193 0.000 1.024 277 V CB -0.682 31.033 31.823 -0.180 0.000 0.648 277 V HN 0.467 nan 8.190 nan 0.000 0.447 278 L N -0.843 120.205 121.223 -0.292 0.000 2.395 278 L HA -0.069 4.269 4.340 -0.004 0.000 0.218 278 L C 2.397 179.072 176.870 -0.324 0.000 1.130 278 L CA 0.978 55.637 54.840 -0.300 0.000 0.826 278 L CB -0.830 40.991 42.059 -0.397 0.000 0.941 278 L HN 0.327 nan 8.230 nan 0.000 0.451 279 T N -0.932 113.374 114.554 -0.414 0.000 2.612 279 T HA -0.119 4.229 4.350 -0.004 0.000 0.251 279 T C 1.903 176.537 174.700 -0.111 0.000 1.090 279 T CA 1.347 63.256 62.100 -0.318 0.000 1.198 279 T CB -0.049 68.585 68.868 -0.391 0.000 0.878 279 T HN 0.246 nan 8.240 nan 0.000 0.401 280 S N 1.239 116.868 115.700 -0.117 0.000 2.498 280 S HA -0.353 4.115 4.470 -0.004 0.000 0.391 280 S C 1.650 176.255 174.600 0.009 0.000 1.216 280 S CA 2.321 60.487 58.200 -0.057 0.000 1.870 280 S CB -0.790 62.373 63.200 -0.061 0.000 1.585 280 S HN 0.544 nan 8.310 nan 0.000 0.491 281 K N -0.146 120.274 120.400 0.033 0.000 2.589 281 K HA -0.083 4.235 4.320 -0.004 0.000 0.195 281 K C 1.611 178.229 176.600 0.031 0.000 1.040 281 K CA 0.822 57.160 56.287 0.085 0.000 0.950 281 K CB -0.253 32.343 32.500 0.161 0.000 0.781 281 K HN 0.503 nan 8.250 nan 0.000 0.486 282 Y N 1.268 121.504 120.300 -0.107 0.000 2.165 282 Y HA -0.189 4.359 4.550 -0.003 0.000 0.286 282 Y C 1.034 176.845 175.900 -0.147 0.000 1.155 282 Y CA 1.533 59.539 58.100 -0.157 0.000 1.164 282 Y CB 0.286 38.675 38.460 -0.118 0.000 0.978 282 Y HN -0.062 nan 8.280 nan 0.000 0.513 283 R N 0.000 120.582 120.500 0.136 0.000 2.786 283 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 283 R CA 0.000 56.148 56.100 0.079 0.000 0.921 283 R CB 0.000 30.355 30.300 0.091 0.000 0.687 283 R HN 0.000 nan 8.270 nan 0.000 0.535