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 2hit_1_H DATA FIRST_RESID 9 DATA SEQUENCE NFDLASLAIY SFWIFLAGLI YYLQTENMRE GYPLENEDGT PAANQGPFPL DATA SEQUENCE PKPKTFILPH GRGTLTVPGP ESEDRPIALA RTAVSEGFPH APTGDPMKDG DATA SEQUENCE VGPASWVARR DLPELDGHGH NKIKPMKAAA GFHVSAGKNP IGLPVRGCDL DATA SEQUENCE EIAGKVVDIW VDIPEQMARF LEVELKDGST RLLPMQMVKV QSNRVHVNAL DATA SEQUENCE SSDLFAGIPT IKSPTEVTLL EEDKICGYVA GGLMYAAPKR KSV 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.582 175.510 0.119 0.000 1.280 9 N CA 0.000 53.009 53.050 -0.069 0.000 0.885 9 N CB 0.000 38.452 38.487 -0.059 0.000 1.341 10 F N -0.067 119.866 119.950 -0.028 0.000 2.225 10 F HA -0.122 4.405 4.527 0.000 0.000 0.302 10 F C 0.948 176.743 175.800 -0.007 0.000 1.068 10 F CA 0.623 58.613 58.000 -0.015 0.000 1.327 10 F CB -0.741 38.252 39.000 -0.012 0.000 1.043 10 F HN 0.254 nan 8.300 nan 0.000 0.506 11 D N 0.159 120.773 120.400 0.358 0.000 2.350 11 D HA 0.154 4.794 4.640 0.000 0.000 0.245 11 D C 0.719 177.086 176.300 0.111 0.000 1.036 11 D CA -0.588 53.491 54.000 0.132 0.000 0.848 11 D CB 2.299 43.102 40.800 0.005 0.000 1.307 11 D HN 0.122 nan 8.370 nan 0.000 0.469 12 L N 3.402 124.663 121.223 0.064 0.000 2.191 12 L HA -0.054 4.286 4.340 0.000 0.000 0.212 12 L C 2.451 179.361 176.870 0.067 0.000 1.103 12 L CA 1.863 56.739 54.840 0.060 0.000 0.769 12 L CB -0.292 41.788 42.059 0.036 0.000 0.908 12 L HN 0.700 nan 8.230 nan 0.000 0.438 13 A N -1.652 121.205 122.820 0.062 0.000 1.873 13 A HA -0.180 4.140 4.320 0.000 0.000 0.215 13 A C 2.418 180.068 177.584 0.109 0.000 1.186 13 A CA 1.905 53.982 52.037 0.068 0.000 0.616 13 A CB -0.780 18.250 19.000 0.050 0.000 0.823 13 A HN 0.428 nan 8.150 nan 0.000 0.442 14 S N -0.415 115.362 115.700 0.128 0.000 2.370 14 S HA -0.159 4.311 4.470 0.000 0.000 0.226 14 S C 1.871 176.577 174.600 0.176 0.000 1.033 14 S CA 1.509 59.804 58.200 0.158 0.000 1.011 14 S CB -0.448 62.845 63.200 0.156 0.000 0.852 14 S HN 0.509 nan 8.310 nan 0.000 0.457 15 L N 1.844 123.155 121.223 0.146 0.000 2.046 15 L HA 0.016 4.356 4.340 0.000 0.000 0.208 15 L C 2.325 179.325 176.870 0.216 0.000 1.077 15 L CA 1.827 56.768 54.840 0.168 0.000 0.747 15 L CB -0.978 41.150 42.059 0.116 0.000 0.896 15 L HN 0.231 nan 8.230 nan 0.000 0.432 16 A N -0.463 122.453 122.820 0.159 0.000 1.877 16 A HA -0.219 4.101 4.320 0.000 0.000 0.216 16 A C 2.276 179.976 177.584 0.193 0.000 1.186 16 A CA 2.096 54.216 52.037 0.139 0.000 0.620 16 A CB -0.949 18.098 19.000 0.078 0.000 0.822 16 A HN 0.476 nan 8.150 nan 0.000 0.443 17 I N -1.901 118.800 120.570 0.219 0.000 2.353 17 I HA -0.135 4.035 4.170 0.000 0.000 0.248 17 I C 2.170 178.557 176.117 0.449 0.000 1.119 17 I CA 1.255 62.718 61.300 0.271 0.000 1.417 17 I CB -0.471 37.689 38.000 0.267 0.000 1.078 17 I HN 0.499 nan 8.210 nan 0.000 0.421 18 Y N 0.623 121.098 120.300 0.291 0.000 2.163 18 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 18 Y C 2.578 178.635 175.900 0.263 0.000 1.136 18 Y CA 2.021 60.297 58.100 0.293 0.000 1.147 18 Y CB -0.529 38.039 38.460 0.179 0.000 0.987 18 Y HN 0.158 nan 8.280 nan 0.000 0.509 19 S N 0.532 116.385 115.700 0.256 0.000 2.370 19 S HA -0.247 4.223 4.470 0.000 0.000 0.226 19 S C 1.765 176.434 174.600 0.116 0.000 1.033 19 S CA 1.627 59.900 58.200 0.123 0.000 1.011 19 S CB -0.976 62.318 63.200 0.158 0.000 0.852 19 S HN 0.613 nan 8.310 nan 0.000 0.457 20 F N 0.764 120.738 119.950 0.040 0.000 2.146 20 F HA -0.052 4.475 4.527 0.000 0.000 0.298 20 F C 1.823 177.620 175.800 -0.005 0.000 1.096 20 F CA 1.044 59.040 58.000 -0.006 0.000 1.275 20 F CB -0.389 38.519 39.000 -0.155 0.000 1.008 20 F HN 0.183 nan 8.300 nan 0.000 0.480 21 W N 0.451 121.835 121.300 0.139 0.000 2.363 21 W HA -0.158 4.502 4.660 0.000 0.000 0.296 21 W C 2.293 178.725 176.519 -0.145 0.000 1.212 21 W CA 1.214 58.562 57.345 0.006 0.000 1.260 21 W CB -0.448 29.038 29.460 0.043 0.000 1.131 21 W HN 0.013 nan 8.180 nan 0.000 0.530 22 I N -0.944 119.641 120.570 0.026 0.000 2.202 22 I HA -0.324 3.846 4.170 0.000 0.000 0.242 22 I C 2.308 178.380 176.117 -0.074 0.000 1.091 22 I CA 1.365 62.623 61.300 -0.069 0.000 1.368 22 I CB -0.785 37.121 38.000 -0.156 0.000 1.058 22 I HN -0.065 nan 8.210 nan 0.000 0.410 23 F N 1.276 121.088 119.950 -0.230 0.000 2.091 23 F HA -0.311 4.216 4.527 0.000 0.000 0.299 23 F C 2.174 177.787 175.800 -0.312 0.000 1.103 23 F CA 1.848 59.681 58.000 -0.279 0.000 1.228 23 F CB -0.490 38.293 39.000 -0.361 0.000 0.984 23 F HN -0.008 nan 8.300 nan 0.000 0.477 24 L N 1.006 121.829 121.223 -0.668 0.000 2.046 24 L HA -0.021 4.319 4.340 0.000 0.000 0.208 24 L C 2.510 179.196 176.870 -0.306 0.000 1.077 24 L CA 2.068 56.526 54.840 -0.638 0.000 0.747 24 L CB -1.560 40.209 42.059 -0.483 0.000 0.896 24 L HN 0.225 nan 8.230 nan 0.000 0.432 25 A N -0.537 122.206 122.820 -0.127 0.000 1.908 25 A HA -0.135 4.185 4.320 0.000 0.000 0.218 25 A C 2.337 179.887 177.584 -0.057 0.000 1.181 25 A CA 1.756 53.775 52.037 -0.030 0.000 0.627 25 A CB -1.586 17.417 19.000 0.006 0.000 0.818 25 A HN 0.538 nan 8.150 nan 0.000 0.445 26 G N -0.577 108.128 108.800 -0.159 0.000 2.408 26 G HA2 -0.062 3.898 3.960 0.000 0.000 0.217 26 G HA3 -0.062 3.898 3.960 0.000 0.000 0.217 26 G C 1.477 176.329 174.900 -0.079 0.000 1.150 26 G CA 1.081 46.116 45.100 -0.108 0.000 0.776 26 G HN 0.470 nan 8.290 nan 0.000 0.542 27 L N 0.744 121.752 121.223 -0.358 0.000 2.017 27 L HA 0.075 4.415 4.340 0.000 0.000 0.208 27 L C 2.679 179.524 176.870 -0.041 0.000 1.073 27 L CA 1.435 56.098 54.840 -0.295 0.000 0.745 27 L CB -0.408 41.232 42.059 -0.698 0.000 0.894 27 L HN 0.241 nan 8.230 nan 0.000 0.432 28 I N -1.710 118.823 120.570 -0.063 0.000 2.226 28 I HA -0.345 3.825 4.170 0.000 0.000 0.245 28 I C 2.358 178.502 176.117 0.046 0.000 1.100 28 I CA 1.616 62.912 61.300 -0.006 0.000 1.374 28 I CB -0.456 37.562 38.000 0.030 0.000 1.057 28 I HN 0.360 nan 8.210 nan 0.000 0.413 29 Y N 0.980 121.311 120.300 0.051 0.000 2.053 29 Y HA -0.422 4.128 4.550 0.000 0.000 0.277 29 Y C 2.677 178.605 175.900 0.047 0.000 1.159 29 Y CA 2.243 60.445 58.100 0.169 0.000 1.125 29 Y CB -0.821 37.748 38.460 0.182 0.000 0.969 29 Y HN 0.259 nan 8.280 nan 0.000 0.492 30 Y N 0.214 120.568 120.300 0.090 0.000 2.097 30 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 30 Y C 2.153 177.965 175.900 -0.148 0.000 1.152 30 Y CA 2.129 60.208 58.100 -0.034 0.000 1.136 30 Y CB -0.903 37.563 38.460 0.011 0.000 0.975 30 Y HN 0.207 nan 8.280 nan 0.000 0.498 31 L N 0.115 121.123 121.223 -0.359 0.000 2.013 31 L HA -0.298 4.043 4.340 0.000 0.000 0.212 31 L C 2.689 179.281 176.870 -0.463 0.000 1.073 31 L CA 2.013 56.585 54.840 -0.446 0.000 0.753 31 L CB -0.679 41.260 42.059 -0.199 0.000 0.890 31 L HN 0.322 nan 8.230 nan 0.000 0.432 32 Q N -0.132 119.367 119.800 -0.502 0.000 2.079 32 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 32 Q C 2.183 177.795 176.000 -0.646 0.000 0.974 32 Q CA 2.400 57.807 55.803 -0.660 0.000 0.840 32 Q CB -0.410 27.654 28.738 -1.124 0.000 0.898 32 Q HN 0.601 nan 8.270 nan 0.000 0.430 33 T N -1.730 112.454 114.554 -0.617 0.000 2.833 33 T HA -0.105 4.246 4.350 0.000 0.000 0.269 33 T C 1.486 175.944 174.700 -0.403 0.000 1.054 33 T CA 1.205 63.018 62.100 -0.479 0.000 1.135 33 T CB -0.276 68.354 68.868 -0.396 0.000 0.869 33 T HN 0.187 nan 8.240 nan 0.000 0.466 34 E N 1.729 121.654 120.200 -0.457 0.000 2.204 34 E HA -0.020 4.330 4.350 0.000 0.000 0.195 34 E C 1.645 178.082 176.600 -0.272 0.000 0.990 34 E CA 0.589 56.766 56.400 -0.373 0.000 0.821 34 E CB -0.352 29.045 29.700 -0.506 0.000 0.750 34 E HN 0.642 nan 8.360 nan 0.000 0.477 35 N N -0.060 118.456 118.700 -0.307 0.000 2.370 35 N HA 0.079 4.820 4.740 0.000 0.000 0.198 35 N C 0.611 175.969 175.510 -0.253 0.000 1.156 35 N CA 0.129 53.042 53.050 -0.229 0.000 0.839 35 N CB 0.257 38.615 38.487 -0.215 0.000 0.989 35 N HN 0.175 nan 8.380 nan 0.000 0.468 36 M N -0.438 118.948 119.600 -0.357 0.000 2.576 36 M HA 0.218 4.698 4.480 0.000 0.000 0.322 36 M C 1.060 177.239 176.300 -0.202 0.000 1.184 36 M CA -0.070 54.919 55.300 -0.517 0.000 0.967 36 M CB 0.558 32.589 32.600 -0.949 0.000 1.372 36 M HN -0.111 nan 8.290 nan 0.000 0.509 37 R N 0.765 121.207 120.500 -0.096 0.000 2.307 37 R HA 0.098 4.438 4.340 0.000 0.000 0.199 37 R C -0.104 176.227 176.300 0.052 0.000 1.000 37 R CA 0.721 56.814 56.100 -0.012 0.000 1.023 37 R CB 0.274 30.578 30.300 0.007 0.000 0.908 37 R HN 0.379 nan 8.270 nan 0.000 0.473 38 E N -0.840 119.413 120.200 0.088 0.000 2.356 38 E HA 0.267 4.617 4.350 0.000 0.000 0.275 38 E C -0.038 176.677 176.600 0.191 0.000 0.904 38 E CA -0.273 56.191 56.400 0.108 0.000 0.757 38 E CB 2.085 31.823 29.700 0.065 0.000 1.232 38 E HN 0.130 nan 8.360 nan 0.000 0.442 39 G N 1.406 110.271 108.800 0.109 0.000 2.179 39 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 39 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 39 G C -0.539 174.307 174.900 -0.090 0.000 0.977 39 G CA 0.418 45.523 45.100 0.008 0.000 0.641 39 G HN 0.377 nan 8.290 nan 0.000 0.533 40 Y N 0.171 120.459 120.300 -0.021 0.000 2.499 40 Y HA 0.589 5.139 4.550 0.000 0.000 0.347 40 Y C -2.091 173.801 175.900 -0.013 0.000 0.987 40 Y CA -2.443 55.646 58.100 -0.018 0.000 1.044 40 Y CB 1.839 40.286 38.460 -0.021 0.000 1.245 40 Y HN -0.042 nan 8.280 nan 0.000 0.461 41 P HA 0.163 nan 4.420 nan 0.000 0.271 41 P C -0.548 176.720 177.300 -0.053 0.000 1.218 41 P CA -0.352 62.819 63.100 0.118 0.000 0.780 41 P CB 0.583 32.328 31.700 0.075 0.000 0.901 42 L N 1.726 122.857 121.223 -0.152 0.000 2.554 42 L HA -0.019 4.321 4.340 0.000 0.000 0.293 42 L C 0.999 177.809 176.870 -0.101 0.000 1.252 42 L CA 0.973 55.686 54.840 -0.212 0.000 0.862 42 L CB -0.279 41.678 42.059 -0.170 0.000 1.113 42 L HN 0.420 nan 8.230 nan 0.000 0.510 43 E N 1.572 121.707 120.200 -0.108 0.000 2.312 43 E HA 0.329 4.679 4.350 0.000 0.000 0.267 43 E C -0.908 175.654 176.600 -0.062 0.000 0.894 43 E CA -1.001 55.355 56.400 -0.073 0.000 0.773 43 E CB 1.691 31.344 29.700 -0.078 0.000 1.241 43 E HN 0.511 nan 8.360 nan 0.000 0.432 44 N N 1.126 119.801 118.700 -0.042 0.000 2.354 44 N HA -0.006 4.734 4.740 0.000 0.000 0.246 44 N C 0.657 176.142 175.510 -0.042 0.000 1.285 44 N CA 0.195 53.227 53.050 -0.030 0.000 0.925 44 N CB 0.539 39.017 38.487 -0.015 0.000 1.174 44 N HN 0.536 nan 8.380 nan 0.000 0.478 45 E N -0.089 120.096 120.200 -0.025 0.000 2.265 45 E HA -0.201 4.149 4.350 0.000 0.000 0.196 45 E C 0.442 176.999 176.600 -0.071 0.000 0.996 45 E CA 1.064 57.431 56.400 -0.055 0.000 0.832 45 E CB -0.017 29.701 29.700 0.029 0.000 0.756 45 E HN 0.584 nan 8.360 nan 0.000 0.491 46 D N -1.034 119.345 120.400 -0.035 0.000 2.349 46 D HA -0.000 4.640 4.640 0.000 0.000 0.224 46 D C 1.242 177.516 176.300 -0.044 0.000 1.029 46 D CA 0.803 54.782 54.000 -0.034 0.000 0.879 46 D CB 0.307 41.099 40.800 -0.014 0.000 0.906 46 D HN 0.159 nan 8.370 nan 0.000 0.528 47 G N -0.377 108.392 108.800 -0.053 0.000 2.176 47 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 47 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 47 G C 0.485 175.362 174.900 -0.038 0.000 0.986 47 G CA 0.387 45.455 45.100 -0.053 0.000 0.643 47 G HN 0.799 nan 8.290 nan 0.000 0.522 48 T N -0.382 114.155 114.554 -0.029 0.000 2.882 48 T HA 0.628 4.979 4.350 0.000 0.000 0.287 48 T C -2.414 172.274 174.700 -0.021 0.000 1.014 48 T CA -1.461 60.627 62.100 -0.020 0.000 1.049 48 T CB 2.087 70.948 68.868 -0.013 0.000 1.001 48 T HN 0.109 nan 8.240 nan 0.000 0.525 49 P HA 0.276 nan 4.420 nan 0.000 0.265 49 P C 0.001 177.297 177.300 -0.007 0.000 1.222 49 P CA -0.228 62.867 63.100 -0.009 0.000 0.767 49 P CB -0.167 31.533 31.700 0.001 0.000 0.801 50 A N 4.205 127.018 122.820 -0.013 0.000 2.429 50 A HA 0.345 4.665 4.320 0.000 0.000 0.242 50 A C 1.686 179.272 177.584 0.004 0.000 1.088 50 A CA 0.474 52.506 52.037 -0.008 0.000 0.784 50 A CB -0.197 18.793 19.000 -0.018 0.000 1.038 50 A HN 0.550 nan 8.150 nan 0.000 0.501 51 A N 0.813 123.636 122.820 0.005 0.000 1.854 51 A HA 0.029 4.350 4.320 0.000 0.000 0.214 51 A C 1.137 178.730 177.584 0.015 0.000 1.192 51 A CA 1.630 53.673 52.037 0.009 0.000 0.611 51 A CB -0.519 18.485 19.000 0.007 0.000 0.832 51 A HN 0.937 nan 8.150 nan 0.000 0.442 52 N N -0.110 118.600 118.700 0.016 0.000 2.469 52 N HA 0.247 4.987 4.740 0.000 0.000 0.253 52 N C 0.260 175.794 175.510 0.041 0.000 0.970 52 N CA -0.318 52.747 53.050 0.025 0.000 0.940 52 N CB 0.912 39.410 38.487 0.020 0.000 1.128 52 N HN 0.119 nan 8.380 nan 0.000 0.503 53 Q N 2.438 122.273 119.800 0.058 0.000 2.392 53 Q HA 0.244 4.584 4.340 0.000 0.000 0.203 53 Q C 0.574 176.655 176.000 0.135 0.000 0.917 53 Q CA 0.469 56.334 55.803 0.103 0.000 0.939 53 Q CB 0.227 29.032 28.738 0.111 0.000 1.063 53 Q HN 0.879 nan 8.270 nan 0.000 0.516 54 G N 1.954 110.809 108.800 0.091 0.000 2.712 54 G HA2 -0.165 3.795 3.960 0.000 0.000 0.683 54 G HA3 -0.165 3.795 3.960 0.000 0.000 0.683 54 G C -2.120 172.800 174.900 0.034 0.000 1.320 54 G CA -0.282 44.873 45.100 0.093 0.000 0.847 54 G HN 0.085 nan 8.290 nan 0.000 0.553 55 P HA 0.235 nan 4.420 nan 0.000 0.240 55 P C 0.326 177.460 177.300 -0.277 0.000 1.190 55 P CA 0.523 63.499 63.100 -0.207 0.000 0.781 55 P CB 0.127 31.630 31.700 -0.328 0.000 0.931 56 F N 3.075 123.016 119.950 -0.014 0.000 2.404 56 F HA 0.395 4.922 4.527 0.000 0.000 0.345 56 F C -1.556 174.173 175.800 -0.118 0.000 1.110 56 F CA -2.472 55.457 58.000 -0.119 0.000 1.130 56 F CB 0.136 38.984 39.000 -0.255 0.000 1.129 56 F HN -0.103 nan 8.300 nan 0.000 0.500 57 P HA 0.316 nan 4.420 nan 0.000 0.280 57 P C -0.833 176.437 177.300 -0.049 0.000 1.272 57 P CA -0.612 62.501 63.100 0.022 0.000 0.819 57 P CB 1.249 32.984 31.700 0.058 0.000 1.122 58 L N 2.076 123.277 121.223 -0.036 0.000 2.416 58 L HA 0.236 4.576 4.340 0.000 0.000 0.272 58 L C -1.498 175.336 176.870 -0.060 0.000 1.161 58 L CA -1.620 53.180 54.840 -0.068 0.000 0.845 58 L CB 0.060 42.107 42.059 -0.021 0.000 1.119 58 L HN 0.319 nan 8.230 nan 0.000 0.464 59 P HA 0.024 nan 4.420 nan 0.000 0.272 59 P C -0.946 176.336 177.300 -0.030 0.000 1.240 59 P CA -0.618 62.445 63.100 -0.062 0.000 0.791 59 P CB 0.602 32.245 31.700 -0.095 0.000 0.978 60 K N 2.699 123.093 120.400 -0.010 0.000 2.451 60 K HA 0.123 4.443 4.320 0.000 0.000 0.280 60 K C -1.853 174.733 176.600 -0.023 0.000 1.020 60 K CA -1.120 55.163 56.287 -0.007 0.000 1.008 60 K CB -0.479 32.024 32.500 0.005 0.000 0.917 60 K HN 0.306 nan 8.250 nan 0.000 0.478 61 P HA -0.059 nan 4.420 nan 0.000 0.268 61 P C -1.372 175.890 177.300 -0.063 0.000 1.208 61 P CA 0.185 63.265 63.100 -0.034 0.000 0.777 61 P CB 0.518 32.206 31.700 -0.019 0.000 0.875 62 K N 0.067 120.405 120.400 -0.104 0.000 2.318 62 K HA 0.606 4.926 4.320 0.000 0.000 0.249 62 K C -1.149 175.320 176.600 -0.217 0.000 0.942 62 K CA -0.705 55.468 56.287 -0.189 0.000 0.808 62 K CB 1.445 33.771 32.500 -0.290 0.000 1.189 62 K HN 0.237 nan 8.250 nan 0.000 0.428 63 T N 2.671 117.092 114.554 -0.221 0.000 2.779 63 T HA 0.419 4.769 4.350 0.000 0.000 0.280 63 T C -0.825 173.745 174.700 -0.215 0.000 0.987 63 T CA -0.479 61.527 62.100 -0.157 0.000 0.966 63 T CB 0.160 68.999 68.868 -0.048 0.000 0.933 63 T HN 0.347 nan 8.240 nan 0.000 0.442 64 F N 2.329 122.278 119.950 -0.000 0.000 2.394 64 F HA 0.484 5.011 4.527 0.000 0.000 0.340 64 F C 0.727 176.524 175.800 -0.005 0.000 1.105 64 F CA -1.209 56.790 58.000 -0.003 0.000 1.124 64 F CB 0.699 39.699 39.000 -0.001 0.000 1.145 64 F HN 0.339 nan 8.300 nan 0.000 0.505 65 I N 5.089 125.761 120.570 0.171 0.000 2.297 65 I HA 0.233 4.403 4.170 0.000 0.000 0.291 65 I C -0.386 175.775 176.117 0.073 0.000 1.033 65 I CA -0.420 60.932 61.300 0.087 0.000 1.253 65 I CB 0.534 38.556 38.000 0.038 0.000 1.396 65 I HN 0.358 nan 8.210 nan 0.000 0.476 66 L N 7.900 129.155 121.223 0.053 0.000 2.395 66 L HA 0.391 4.732 4.340 0.000 0.000 0.269 66 L C -1.985 174.870 176.870 -0.025 0.000 1.133 66 L CA -1.574 53.279 54.840 0.021 0.000 0.812 66 L CB 0.158 42.235 42.059 0.030 0.000 1.125 66 L HN 0.351 nan 8.230 nan 0.000 0.452 67 P HA 0.167 nan 4.420 nan 0.000 0.293 67 P C -0.670 176.521 177.300 -0.180 0.000 1.304 67 P CA -0.388 62.559 63.100 -0.256 0.000 0.767 67 P CB 0.277 31.668 31.700 -0.515 0.000 1.247 68 H N -1.122 117.940 119.070 -0.014 0.000 2.690 68 H HA -0.191 4.365 4.556 0.000 0.000 0.309 68 H C 1.162 176.486 175.328 -0.007 0.000 1.138 68 H CA 1.170 57.207 56.048 -0.017 0.000 1.142 68 H CB -2.232 27.517 29.762 -0.021 0.000 1.410 68 H HN 0.917 nan 8.280 nan 0.000 0.409 69 G N 0.099 108.930 108.800 0.051 0.000 2.168 69 G HA2 -0.405 3.555 3.960 0.000 0.000 0.257 69 G HA3 -0.405 3.555 3.960 0.000 0.000 0.257 69 G C 1.186 176.112 174.900 0.043 0.000 0.997 69 G CA 0.551 45.674 45.100 0.039 0.000 0.708 69 G HN 0.539 nan 8.290 nan 0.000 0.520 70 R N 0.290 120.821 120.500 0.050 0.000 2.320 70 R HA 0.369 4.709 4.340 0.000 0.000 0.211 70 R C 1.617 177.941 176.300 0.039 0.000 0.931 70 R CA 1.020 57.150 56.100 0.050 0.000 1.071 70 R CB -0.124 30.215 30.300 0.065 0.000 1.025 70 R HN 1.475 nan 8.270 nan 0.000 0.495 71 G N 0.533 109.353 108.800 0.034 0.000 2.512 71 G HA2 -0.265 3.695 3.960 0.000 0.000 0.210 71 G HA3 -0.265 3.695 3.960 0.000 0.000 0.210 71 G C -0.297 174.629 174.900 0.043 0.000 1.295 71 G CA -0.304 44.817 45.100 0.035 0.000 0.934 71 G HN 0.259 nan 8.290 nan 0.000 0.554 72 T N -2.503 112.082 114.554 0.052 0.000 2.916 72 T HA 0.779 5.129 4.350 0.000 0.000 0.292 72 T C -0.878 173.877 174.700 0.092 0.000 1.064 72 T CA -0.003 62.142 62.100 0.076 0.000 1.011 72 T CB 2.025 70.930 68.868 0.061 0.000 1.152 72 T HN 2.112 nan 8.240 nan 0.000 0.510 73 L N 1.076 122.389 121.223 0.149 0.000 2.376 73 L HA 0.718 5.058 4.340 0.000 0.000 0.275 73 L C -0.801 176.187 176.870 0.197 0.000 0.987 73 L CA -0.108 54.829 54.840 0.161 0.000 0.828 73 L CB 2.058 44.218 42.059 0.168 0.000 1.249 73 L HN 0.902 nan 8.230 nan 0.000 0.409 74 T N 5.241 119.864 114.554 0.115 0.000 2.758 74 T HA 0.691 5.041 4.350 0.000 0.000 0.285 74 T C -0.606 174.140 174.700 0.076 0.000 0.981 74 T CA -0.366 61.778 62.100 0.073 0.000 0.965 74 T CB 1.144 70.033 68.868 0.036 0.000 0.927 74 T HN 0.647 nan 8.240 nan 0.000 0.448 75 V N 1.852 121.810 119.914 0.072 0.000 2.789 75 V HA 0.816 4.936 4.120 0.000 0.000 0.311 75 V C -3.023 173.086 176.094 0.024 0.000 1.073 75 V CA -3.140 59.202 62.300 0.070 0.000 0.921 75 V CB 1.985 33.884 31.823 0.128 0.000 1.009 75 V HN 0.502 nan 8.190 nan 0.000 0.426 76 P HA 0.705 nan 4.420 nan 0.000 0.281 76 P C 0.003 177.322 177.300 0.032 0.000 1.249 76 P CA 0.240 63.359 63.100 0.032 0.000 0.810 76 P CB 1.711 33.425 31.700 0.024 0.000 1.008 77 G N 0.597 109.421 108.800 0.039 0.000 2.645 77 G HA2 0.529 4.489 3.960 0.000 0.000 0.292 77 G HA3 0.529 4.489 3.960 0.000 0.000 0.292 77 G C -3.109 171.810 174.900 0.031 0.000 1.415 77 G CA -1.419 43.700 45.100 0.032 0.000 0.785 77 G HN 0.209 nan 8.290 nan 0.000 0.483 78 P HA 0.099 nan 4.420 nan 0.000 0.253 78 P C -0.468 176.842 177.300 0.017 0.000 1.159 78 P CA 0.584 63.695 63.100 0.019 0.000 0.779 78 P CB 0.359 32.068 31.700 0.015 0.000 0.745 79 E N 1.927 122.134 120.200 0.013 0.000 2.259 79 E HA 0.417 4.767 4.350 0.000 0.000 0.281 79 E C -0.023 176.572 176.600 -0.007 0.000 1.027 79 E CA -0.043 56.360 56.400 0.006 0.000 0.838 79 E CB 1.432 31.134 29.700 0.003 0.000 1.066 79 E HN 0.315 nan 8.360 nan 0.000 0.401 80 S N 2.734 118.427 115.700 -0.012 0.000 2.582 80 S HA 0.124 4.594 4.470 0.000 0.000 0.287 80 S C 0.399 174.982 174.600 -0.029 0.000 1.146 80 S CA -0.617 57.571 58.200 -0.021 0.000 0.941 80 S CB 0.969 64.162 63.200 -0.011 0.000 1.115 80 S HN 0.296 nan 8.310 nan 0.000 0.458 81 E N 1.947 122.116 120.200 -0.052 0.000 2.153 81 E HA -0.083 4.267 4.350 0.000 0.000 0.194 81 E C -0.151 176.408 176.600 -0.068 0.000 0.988 81 E CA 1.195 57.547 56.400 -0.080 0.000 0.811 81 E CB -0.349 29.282 29.700 -0.116 0.000 0.746 81 E HN 0.849 nan 8.360 nan 0.000 0.466 82 D N 0.387 120.764 120.400 -0.038 0.000 2.751 82 D HA -0.220 4.420 4.640 0.000 0.000 0.233 82 D C -0.089 176.206 176.300 -0.008 0.000 1.149 82 D CA 1.228 55.223 54.000 -0.008 0.000 0.682 82 D CB -1.316 39.497 40.800 0.021 0.000 1.068 82 D HN 0.444 nan 8.370 nan 0.000 0.429 83 R N -2.239 118.227 120.500 -0.057 0.000 2.739 83 R HA 0.568 4.909 4.340 0.000 0.000 0.266 83 R C -3.263 172.979 176.300 -0.096 0.000 1.044 83 R CA -1.425 54.632 56.100 -0.071 0.000 0.885 83 R CB 0.665 30.849 30.300 -0.194 0.000 1.260 83 R HN -0.225 nan 8.270 nan 0.000 0.477 84 P HA 0.345 nan 4.420 nan 0.000 0.278 84 P C -0.660 176.583 177.300 -0.095 0.000 1.238 84 P CA -0.446 62.617 63.100 -0.060 0.000 0.794 84 P CB 0.923 32.610 31.700 -0.022 0.000 0.955 85 I N 1.800 122.316 120.570 -0.090 0.000 2.371 85 I HA 0.250 4.420 4.170 0.000 0.000 0.282 85 I C 0.694 176.771 176.117 -0.066 0.000 1.031 85 I CA -0.872 60.366 61.300 -0.104 0.000 1.180 85 I CB 1.231 39.156 38.000 -0.125 0.000 1.336 85 I HN 0.361 nan 8.210 nan 0.000 0.467 86 A N 8.533 131.322 122.820 -0.053 0.000 3.076 86 A HA 0.418 4.738 4.320 0.000 0.000 0.269 86 A C -0.051 177.521 177.584 -0.021 0.000 1.916 86 A CA 0.518 52.537 52.037 -0.030 0.000 1.492 86 A CB -0.706 18.280 19.000 -0.022 0.000 1.000 86 A HN 0.663 nan 8.150 nan 0.000 0.615 87 L N -0.273 120.942 121.223 -0.013 0.000 2.415 87 L HA 0.826 5.166 4.340 0.000 0.000 0.256 87 L C -0.119 176.773 176.870 0.036 0.000 1.010 87 L CA -0.776 54.077 54.840 0.020 0.000 0.826 87 L CB 2.362 44.442 42.059 0.035 0.000 1.405 87 L HN 0.373 nan 8.230 nan 0.000 0.410 88 A N 1.126 123.992 122.820 0.076 0.000 2.486 88 A HA 0.647 4.967 4.320 0.000 0.000 0.300 88 A C -0.877 176.790 177.584 0.138 0.000 1.048 88 A CA -0.652 51.433 52.037 0.080 0.000 0.696 88 A CB 1.753 20.776 19.000 0.039 0.000 1.278 88 A HN 0.725 nan 8.150 nan 0.000 0.405 89 R N 0.513 121.113 120.500 0.166 0.000 2.640 89 R HA 0.170 4.510 4.340 0.000 0.000 0.270 89 R C 1.052 177.358 176.300 0.011 0.000 1.024 89 R CA 1.141 57.328 56.100 0.145 0.000 1.085 89 R CB 0.404 30.778 30.300 0.124 0.000 0.963 89 R HN 0.878 nan 8.270 nan 0.000 0.426 90 T N -1.556 112.955 114.554 -0.073 0.000 3.044 90 T HA 0.377 4.727 4.350 0.000 0.000 0.260 90 T C 0.281 174.887 174.700 -0.156 0.000 1.019 90 T CA -0.031 62.012 62.100 -0.094 0.000 0.921 90 T CB 0.661 69.471 68.868 -0.096 0.000 1.053 90 T HN 0.541 nan 8.240 nan 0.000 0.533 91 A N 0.939 123.665 122.820 -0.158 0.000 2.486 91 A HA 0.729 5.049 4.320 0.000 0.000 0.289 91 A C 0.630 178.156 177.584 -0.096 0.000 1.176 91 A CA -0.304 51.586 52.037 -0.244 0.000 0.757 91 A CB 1.294 19.965 19.000 -0.548 0.000 1.337 91 A HN 0.664 nan 8.150 nan 0.000 0.423 92 V N -1.077 118.783 119.914 -0.091 0.000 3.514 92 V HA 0.450 4.570 4.120 0.000 0.000 0.301 92 V C 0.332 176.445 176.094 0.032 0.000 1.346 92 V CA 0.864 63.152 62.300 -0.021 0.000 1.156 92 V CB -1.638 30.168 31.823 -0.029 0.000 1.029 92 V HN 1.396 nan 8.190 nan 0.000 0.428 93 S N -1.732 114.021 115.700 0.089 0.000 2.625 93 S HA 0.517 4.987 4.470 0.000 0.000 0.271 93 S C -0.817 173.918 174.600 0.225 0.000 1.161 93 S CA -0.833 57.453 58.200 0.143 0.000 0.820 93 S CB 1.812 65.102 63.200 0.150 0.000 1.137 93 S HN 0.251 nan 8.310 nan 0.000 0.470 94 E N -0.073 120.214 120.200 0.146 0.000 2.398 94 E HA 0.429 4.779 4.350 0.000 0.000 0.263 94 E C 1.124 177.742 176.600 0.030 0.000 1.046 94 E CA 1.260 57.721 56.400 0.101 0.000 0.908 94 E CB 0.825 30.552 29.700 0.044 0.000 0.963 94 E HN 1.405 nan 8.360 nan 0.000 0.431 95 G N 1.960 110.751 108.800 -0.015 0.000 2.184 95 G HA2 -0.228 3.732 3.960 0.000 0.000 0.206 95 G HA3 -0.228 3.732 3.960 0.000 0.000 0.206 95 G C -0.102 174.560 174.900 -0.396 0.000 0.995 95 G CA -0.353 44.616 45.100 -0.219 0.000 0.651 95 G HN 0.349 nan 8.290 nan 0.000 0.511 96 F N 1.245 121.142 119.950 -0.089 0.000 2.411 96 F HA 0.675 5.202 4.527 0.000 0.000 0.324 96 F C -1.520 174.072 175.800 -0.346 0.000 1.086 96 F CA -2.377 55.529 58.000 -0.157 0.000 1.028 96 F CB 0.708 39.622 39.000 -0.143 0.000 1.284 96 F HN -0.159 nan 8.300 nan 0.000 0.501 97 P HA 0.150 nan 4.420 nan 0.000 0.274 97 P C -1.277 175.755 177.300 -0.447 0.000 1.256 97 P CA -0.202 62.783 63.100 -0.192 0.000 0.795 97 P CB 0.449 32.138 31.700 -0.018 0.000 1.038 98 H N -0.363 118.738 119.070 0.052 0.000 2.708 98 H HA 0.474 5.030 4.556 0.000 0.000 0.320 98 H C -0.280 175.065 175.328 0.029 0.000 0.991 98 H CA -0.737 55.331 56.048 0.033 0.000 1.243 98 H CB 1.204 30.978 29.762 0.019 0.000 1.446 98 H HN 0.440 nan 8.280 nan 0.000 0.502 99 A N 5.819 128.686 122.820 0.077 0.000 2.450 99 A HA 0.301 4.621 4.320 0.000 0.000 0.255 99 A C -2.207 175.406 177.584 0.048 0.000 1.096 99 A CA -1.241 50.827 52.037 0.051 0.000 0.778 99 A CB -0.094 18.918 19.000 0.021 0.000 1.031 99 A HN 0.364 nan 8.150 nan 0.000 0.494 100 P HA 0.102 nan 4.420 nan 0.000 0.268 100 P C 0.918 178.210 177.300 -0.014 0.000 1.205 100 P CA 0.232 63.328 63.100 -0.005 0.000 0.771 100 P CB 0.633 32.296 31.700 -0.061 0.000 0.858 101 T N -0.781 113.763 114.554 -0.016 0.000 3.065 101 T HA 0.310 4.660 4.350 0.000 0.000 0.252 101 T C 0.962 175.649 174.700 -0.020 0.000 1.099 101 T CA 0.607 62.699 62.100 -0.012 0.000 1.063 101 T CB -0.144 68.721 68.868 -0.006 0.000 0.948 101 T HN 0.456 nan 8.240 nan 0.000 0.506 102 G N 0.480 109.260 108.800 -0.033 0.000 3.214 102 G HA2 0.453 4.413 3.960 0.000 0.000 0.188 102 G HA3 0.453 4.413 3.960 0.000 0.000 0.188 102 G C -1.664 173.194 174.900 -0.069 0.000 1.126 102 G CA -0.402 44.676 45.100 -0.037 0.000 0.796 102 G HN 0.197 nan 8.290 nan 0.000 0.631 103 D N 1.099 121.458 120.400 -0.068 0.000 2.347 103 D HA 0.331 4.971 4.640 0.000 0.000 0.235 103 D C -1.253 174.952 176.300 -0.158 0.000 1.149 103 D CA -2.104 51.828 54.000 -0.113 0.000 0.850 103 D CB 1.987 42.752 40.800 -0.059 0.000 1.061 103 D HN -0.042 nan 8.370 nan 0.000 0.487 104 P HA -0.091 nan 4.420 nan 0.000 0.223 104 P C 1.721 178.885 177.300 -0.228 0.000 1.151 104 P CA 0.737 63.633 63.100 -0.341 0.000 0.787 104 P CB 0.347 31.615 31.700 -0.719 0.000 0.788 105 M N -0.156 119.289 119.600 -0.259 0.000 2.099 105 M HA -0.124 4.356 4.480 0.000 0.000 0.262 105 M C 2.156 178.540 176.300 0.140 0.000 1.067 105 M CA 1.996 57.243 55.300 -0.088 0.000 1.124 105 M CB -0.607 31.872 32.600 -0.201 0.000 1.353 105 M HN -0.077 nan 8.290 nan 0.000 0.410 106 K N 0.001 120.472 120.400 0.118 0.000 2.097 106 K HA -0.131 4.190 4.320 0.000 0.000 0.205 106 K C 1.305 177.995 176.600 0.149 0.000 1.050 106 K CA 1.128 57.504 56.287 0.148 0.000 0.938 106 K CB -0.206 32.344 32.500 0.082 0.000 0.718 106 K HN 0.255 nan 8.250 nan 0.000 0.442 107 D N -0.217 120.238 120.400 0.091 0.000 2.317 107 D HA -0.002 4.638 4.640 0.000 0.000 0.211 107 D C 0.697 177.079 176.300 0.136 0.000 0.966 107 D CA 0.857 54.911 54.000 0.090 0.000 0.876 107 D CB 0.146 40.953 40.800 0.012 0.000 0.927 107 D HN 0.384 nan 8.370 nan 0.000 0.519 108 G N 0.648 109.561 108.800 0.188 0.000 2.326 108 G HA2 -0.132 3.828 3.960 0.000 0.000 0.286 108 G HA3 -0.132 3.828 3.960 0.000 0.000 0.286 108 G C 0.226 175.117 174.900 -0.015 0.000 1.096 108 G CA 0.417 45.646 45.100 0.216 0.000 1.003 108 G HN 0.440 nan 8.290 nan 0.000 0.503 109 V N -2.686 117.244 119.914 0.026 0.000 3.126 109 V HA 1.023 5.144 4.120 0.000 0.000 0.314 109 V C 1.445 177.610 176.094 0.118 0.000 1.138 109 V CA 0.149 62.456 62.300 0.011 0.000 1.034 109 V CB 1.339 33.156 31.823 -0.010 0.000 1.075 109 V HN 2.352 nan 8.190 nan 0.000 0.442 110 G N 1.805 110.668 108.800 0.105 0.000 2.566 110 G HA2 -0.185 3.776 3.960 0.000 0.000 0.280 110 G HA3 -0.185 3.776 3.960 0.000 0.000 0.280 110 G C -1.186 173.772 174.900 0.096 0.000 1.225 110 G CA 0.300 45.487 45.100 0.144 0.000 0.966 110 G HN 0.966 nan 8.290 nan 0.000 0.560 111 P HA 0.176 nan 4.420 nan 0.000 0.239 111 P C 1.067 178.405 177.300 0.064 0.000 1.184 111 P CA 1.874 64.971 63.100 -0.006 0.000 0.760 111 P CB -0.177 31.441 31.700 -0.138 0.000 0.884 112 A N -0.860 122.064 122.820 0.173 0.000 2.379 112 A HA 0.227 4.547 4.320 0.000 0.000 0.236 112 A C 1.040 178.740 177.584 0.194 0.000 1.272 112 A CA -0.039 52.102 52.037 0.173 0.000 0.886 112 A CB -0.529 18.582 19.000 0.186 0.000 0.962 112 A HN 0.067 nan 8.150 nan 0.000 0.504 113 S N 1.504 117.277 115.700 0.122 0.000 2.572 113 S HA 0.352 4.822 4.470 0.000 0.000 0.279 113 S C -0.126 174.568 174.600 0.156 0.000 1.341 113 S CA -0.117 58.109 58.200 0.044 0.000 1.043 113 S CB 0.155 63.340 63.200 -0.024 0.000 0.887 113 S HN 0.633 nan 8.310 nan 0.000 0.516 114 W N 0.895 122.214 121.300 0.032 0.000 2.902 114 W HA 0.757 5.417 4.660 0.000 0.000 0.346 114 W C -1.706 174.821 176.519 0.015 0.000 1.139 114 W CA -1.087 56.273 57.345 0.025 0.000 1.139 114 W CB 0.131 29.608 29.460 0.028 0.000 1.439 114 W HN 0.232 nan 8.180 nan 0.000 0.558 115 V N 1.778 121.888 119.914 0.327 0.000 2.667 115 V HA 0.508 4.628 4.120 0.000 0.000 0.308 115 V C 0.539 176.874 176.094 0.403 0.000 1.048 115 V CA -0.862 61.547 62.300 0.181 0.000 0.928 115 V CB 1.334 33.219 31.823 0.103 0.000 1.004 115 V HN 0.719 nan 8.190 nan 0.000 0.444 116 A N 4.704 127.695 122.820 0.286 0.000 3.048 116 A HA 0.276 4.596 4.320 0.000 0.000 0.264 116 A C 0.830 178.520 177.584 0.175 0.000 1.796 116 A CA -0.199 52.038 52.037 0.333 0.000 1.445 116 A CB -0.778 18.371 19.000 0.248 0.000 1.074 116 A HN 0.806 nan 8.150 nan 0.000 0.621 117 R N 0.184 120.780 120.500 0.160 0.000 2.893 117 R HA 0.178 4.519 4.340 0.000 0.000 0.279 117 R C -0.085 176.260 176.300 0.074 0.000 1.076 117 R CA -0.214 55.943 56.100 0.095 0.000 1.203 117 R CB 0.435 30.785 30.300 0.083 0.000 1.137 117 R HN 0.561 nan 8.270 nan 0.000 0.541 118 R N 0.941 121.471 120.500 0.050 0.000 2.442 118 R HA -0.050 4.290 4.340 0.000 0.000 0.291 118 R C -0.019 176.296 176.300 0.025 0.000 1.069 118 R CA -0.037 56.085 56.100 0.038 0.000 1.022 118 R CB 0.251 30.570 30.300 0.033 0.000 0.976 118 R HN 0.469 nan 8.270 nan 0.000 0.443 119 D N 3.865 124.275 120.400 0.016 0.000 2.941 119 D HA 0.083 4.723 4.640 0.000 0.000 0.236 119 D C -0.753 175.547 176.300 -0.001 0.000 1.147 119 D CA 0.345 54.342 54.000 -0.004 0.000 0.975 119 D CB -0.237 40.556 40.800 -0.012 0.000 1.162 119 D HN 0.275 nan 8.370 nan 0.000 0.444 120 L N 0.583 121.811 121.223 0.008 0.000 2.350 120 L HA 0.557 4.898 4.340 0.000 0.000 0.260 120 L C -2.254 174.626 176.870 0.017 0.000 1.015 120 L CA -2.344 52.503 54.840 0.011 0.000 0.821 120 L CB 2.434 44.502 42.059 0.016 0.000 1.370 120 L HN -0.122 nan 8.230 nan 0.000 0.416 121 P HA 0.056 nan 4.420 nan 0.000 0.275 121 P C -0.938 176.380 177.300 0.031 0.000 1.228 121 P CA -0.330 62.789 63.100 0.032 0.000 0.786 121 P CB 0.658 32.380 31.700 0.036 0.000 0.927 122 E N 1.962 122.188 120.200 0.044 0.000 2.415 122 E HA 0.113 4.463 4.350 0.000 0.000 0.263 122 E C -0.512 176.103 176.600 0.026 0.000 0.995 122 E CA -0.170 56.255 56.400 0.041 0.000 0.915 122 E CB 0.035 29.767 29.700 0.052 0.000 0.951 122 E HN 0.328 nan 8.360 nan 0.000 0.449 123 L N 3.550 124.777 121.223 0.008 0.000 2.387 123 L HA 0.339 4.679 4.340 0.000 0.000 0.266 123 L C 0.349 177.214 176.870 -0.007 0.000 1.059 123 L CA -1.007 53.795 54.840 -0.063 0.000 0.801 123 L CB 0.971 42.885 42.059 -0.242 0.000 1.223 123 L HN 0.697 nan 8.230 nan 0.000 0.456 124 D N -0.031 120.358 120.400 -0.019 0.000 2.549 124 D HA 0.173 4.813 4.640 0.000 0.000 0.270 124 D C 1.118 177.506 176.300 0.147 0.000 1.181 124 D CA -0.314 53.736 54.000 0.084 0.000 1.070 124 D CB 0.677 41.547 40.800 0.117 0.000 1.154 124 D HN 0.525 nan 8.370 nan 0.000 0.602 125 G N -1.404 107.511 108.800 0.192 0.000 2.485 125 G HA2 -0.264 3.696 3.960 0.000 0.000 0.221 125 G HA3 -0.264 3.696 3.960 0.000 0.000 0.221 125 G C 0.821 175.748 174.900 0.044 0.000 1.115 125 G CA 1.026 46.211 45.100 0.142 0.000 0.751 125 G HN 0.612 nan 8.290 nan 0.000 0.567 126 H N -0.951 118.152 119.070 0.055 0.000 2.520 126 H HA 0.397 4.953 4.556 0.000 0.000 0.284 126 H C 1.787 176.930 175.328 -0.309 0.000 1.037 126 H CA -0.045 55.975 56.048 -0.047 0.000 1.168 126 H CB 0.360 30.120 29.762 -0.004 0.000 1.497 126 H HN 0.327 nan 8.280 nan 0.000 0.547 127 G N 0.879 109.476 108.800 -0.339 0.000 2.160 127 G HA2 -0.284 3.676 3.960 0.000 0.000 0.251 127 G HA3 -0.284 3.676 3.960 0.000 0.000 0.251 127 G C -0.315 174.300 174.900 -0.475 0.000 1.008 127 G CA -0.079 44.583 45.100 -0.731 0.000 0.724 127 G HN 0.439 nan 8.290 nan 0.000 0.514 128 H N 0.096 119.099 119.070 -0.111 0.000 2.502 128 H HA 0.341 4.897 4.556 0.000 0.000 0.338 128 H C 0.667 175.948 175.328 -0.078 0.000 1.155 128 H CA -1.012 54.992 56.048 -0.074 0.000 1.237 128 H CB 0.807 30.545 29.762 -0.040 0.000 1.534 128 H HN 0.138 nan 8.280 nan 0.000 0.523 129 N N 1.886 120.629 118.700 0.072 0.000 2.359 129 N HA -0.101 4.639 4.740 0.000 0.000 0.261 129 N C 1.363 176.883 175.510 0.016 0.000 1.267 129 N CA 0.311 53.373 53.050 0.020 0.000 0.864 129 N CB 0.887 39.376 38.487 0.004 0.000 1.063 129 N HN 0.603 nan 8.380 nan 0.000 0.474 130 K N 2.324 122.738 120.400 0.024 0.000 2.063 130 K HA -0.002 4.318 4.320 0.000 0.000 0.208 130 K C 0.143 176.746 176.600 0.004 0.000 1.048 130 K CA 1.003 57.304 56.287 0.024 0.000 0.928 130 K CB 0.170 32.697 32.500 0.045 0.000 0.713 130 K HN 0.542 nan 8.250 nan 0.000 0.442 131 I N 1.915 122.512 120.570 0.044 0.000 2.404 131 I HA 0.231 4.401 4.170 0.000 0.000 0.293 131 I C -0.929 175.189 176.117 0.002 0.000 0.992 131 I CA -0.888 60.462 61.300 0.085 0.000 1.149 131 I CB 1.865 40.023 38.000 0.264 0.000 1.315 131 I HN 0.057 nan 8.210 nan 0.000 0.446 132 K N 5.882 126.179 120.400 -0.172 0.000 2.536 132 K HA 0.601 4.921 4.320 0.000 0.000 0.269 132 K C -3.111 173.034 176.600 -0.758 0.000 0.965 132 K CA -1.960 54.044 56.287 -0.472 0.000 0.860 132 K CB 1.931 34.210 32.500 -0.368 0.000 1.423 132 K HN 0.114 nan 8.250 nan 0.000 0.438 133 P HA -0.036 nan 4.420 nan 0.000 0.269 133 P C 0.252 177.240 177.300 -0.520 0.000 1.209 133 P CA -0.176 62.191 63.100 -1.221 0.000 0.776 133 P CB 0.741 31.759 31.700 -1.137 0.000 0.876 134 M N 2.762 122.186 119.600 -0.294 0.000 2.296 134 M HA -0.168 4.312 4.480 0.000 0.000 0.265 134 M C 2.080 178.327 176.300 -0.088 0.000 1.064 134 M CA 1.712 56.931 55.300 -0.135 0.000 1.109 134 M CB -0.292 32.300 32.600 -0.014 0.000 1.396 134 M HN 0.312 nan 8.290 nan 0.000 0.430 135 K N 0.145 120.483 120.400 -0.103 0.000 2.074 135 K HA -0.153 4.167 4.320 0.000 0.000 0.209 135 K C 1.432 177.975 176.600 -0.094 0.000 1.048 135 K CA 1.837 58.081 56.287 -0.072 0.000 0.926 135 K CB -0.621 31.838 32.500 -0.067 0.000 0.713 135 K HN 0.342 nan 8.250 nan 0.000 0.444 136 A N 0.777 123.498 122.820 -0.165 0.000 2.238 136 A HA 0.331 4.652 4.320 0.000 0.000 0.208 136 A C 1.001 178.495 177.584 -0.151 0.000 1.177 136 A CA 0.368 52.309 52.037 -0.160 0.000 0.804 136 A CB -0.104 18.768 19.000 -0.213 0.000 0.823 136 A HN 0.450 nan 8.150 nan 0.000 0.482 137 A N 0.668 123.408 122.820 -0.133 0.000 2.838 137 A HA 0.646 4.966 4.320 0.000 0.000 0.337 137 A C 0.689 178.329 177.584 0.094 0.000 1.383 137 A CA 0.061 52.028 52.037 -0.116 0.000 0.985 137 A CB -0.846 17.965 19.000 -0.316 0.000 1.157 137 A HN 1.260 nan 8.150 nan 0.000 0.497 138 A N 1.213 124.070 122.820 0.062 0.000 2.600 138 A HA 0.364 4.684 4.320 0.000 0.000 0.253 138 A C 1.754 179.439 177.584 0.169 0.000 0.997 138 A CA 1.224 53.313 52.037 0.086 0.000 0.820 138 A CB -0.643 18.373 19.000 0.027 0.000 0.888 138 A HN 2.587 nan 8.150 nan 0.000 0.508 139 G N 1.442 110.310 108.800 0.113 0.000 2.189 139 G HA2 -0.274 3.686 3.960 0.000 0.000 0.267 139 G HA3 -0.274 3.686 3.960 0.000 0.000 0.267 139 G C 0.031 174.943 174.900 0.020 0.000 0.975 139 G CA 0.523 45.662 45.100 0.065 0.000 0.644 139 G HN 0.793 nan 8.290 nan 0.000 0.537 140 F N 3.006 122.969 119.950 0.020 0.000 2.427 140 F HA 0.581 5.108 4.527 0.000 0.000 0.352 140 F C 1.209 177.033 175.800 0.041 0.000 1.100 140 F CA 0.179 58.151 58.000 -0.047 0.000 1.191 140 F CB 0.710 39.667 39.000 -0.071 0.000 1.128 140 F HN 0.404 nan 8.300 nan 0.000 0.533 141 H N 0.356 119.474 119.070 0.080 0.000 3.016 141 H HA 0.438 4.994 4.556 0.000 0.000 0.362 141 H C -1.175 174.189 175.328 0.061 0.000 1.233 141 H CA -1.271 54.812 56.048 0.060 0.000 1.124 141 H CB 0.491 30.259 29.762 0.010 0.000 1.850 141 H HN 0.233 nan 8.280 nan 0.000 0.549 142 V N 2.618 122.633 119.914 0.169 0.000 2.509 142 V HA -0.091 4.029 4.120 0.000 0.000 0.297 142 V C 1.364 177.567 176.094 0.183 0.000 1.014 142 V CA 1.197 63.569 62.300 0.120 0.000 1.127 142 V CB 0.545 32.431 31.823 0.106 0.000 0.925 142 V HN 0.916 nan 8.190 nan 0.000 0.480 143 S N 2.490 118.246 115.700 0.093 0.000 2.512 143 S HA 0.657 5.127 4.470 0.000 0.000 0.216 143 S C 0.421 175.062 174.600 0.069 0.000 1.006 143 S CA 0.274 58.540 58.200 0.110 0.000 0.915 143 S CB 0.597 63.802 63.200 0.010 0.000 0.824 143 S HN 1.457 nan 8.310 nan 0.000 0.497 144 A N -0.302 122.550 122.820 0.053 0.000 2.586 144 A HA 0.689 5.009 4.320 0.000 0.000 0.296 144 A C 0.140 177.746 177.584 0.037 0.000 1.040 144 A CA -0.152 51.909 52.037 0.039 0.000 0.701 144 A CB 0.247 19.264 19.000 0.028 0.000 1.277 144 A HN 1.785 nan 8.150 nan 0.000 0.413 145 G N 0.233 109.052 108.800 0.032 0.000 2.710 145 G HA2 0.381 4.341 3.960 0.000 0.000 0.668 145 G HA3 0.381 4.341 3.960 0.000 0.000 0.668 145 G C -0.413 174.508 174.900 0.035 0.000 1.320 145 G CA 0.087 45.206 45.100 0.031 0.000 0.860 145 G HN 2.018 nan 8.290 nan 0.000 0.538 146 K N 0.322 120.742 120.400 0.035 0.000 2.297 146 K HA 0.440 4.760 4.320 0.000 0.000 0.286 146 K C 0.489 177.116 176.600 0.044 0.000 1.053 146 K CA -0.445 55.864 56.287 0.036 0.000 0.940 146 K CB 0.670 33.190 32.500 0.034 0.000 1.019 146 K HN 0.656 nan 8.250 nan 0.000 0.475 147 N N 5.806 124.534 118.700 0.047 0.000 2.431 147 N HA 0.078 4.819 4.740 0.000 0.000 0.265 147 N C -1.860 173.682 175.510 0.053 0.000 1.184 147 N CA -1.994 51.088 53.050 0.054 0.000 0.943 147 N CB 0.989 39.509 38.487 0.055 0.000 1.080 147 N HN 0.492 nan 8.380 nan 0.000 0.477 148 P HA 0.029 nan 4.420 nan 0.000 0.233 148 P C 0.290 177.628 177.300 0.063 0.000 1.167 148 P CA 0.465 63.603 63.100 0.062 0.000 0.770 148 P CB 0.225 31.968 31.700 0.072 0.000 0.837 149 I N 0.371 120.980 120.570 0.066 0.000 2.662 149 I HA 0.162 4.332 4.170 0.000 0.000 0.285 149 I C 1.663 177.811 176.117 0.051 0.000 1.161 149 I CA 1.290 62.628 61.300 0.065 0.000 1.415 149 I CB -0.356 37.684 38.000 0.067 0.000 1.385 149 I HN 0.165 nan 8.210 nan 0.000 0.552 150 G N 5.054 113.882 108.800 0.047 0.000 2.278 150 G HA2 -0.199 3.761 3.960 0.000 0.000 0.210 150 G HA3 -0.199 3.761 3.960 0.000 0.000 0.210 150 G C 0.244 175.163 174.900 0.031 0.000 1.000 150 G CA -0.673 44.448 45.100 0.035 0.000 0.635 150 G HN 0.426 nan 8.290 nan 0.000 0.495 151 L N 2.682 123.927 121.223 0.038 0.000 2.461 151 L HA 0.349 4.689 4.340 0.000 0.000 0.272 151 L C -1.693 175.195 176.870 0.029 0.000 1.197 151 L CA -1.524 53.337 54.840 0.035 0.000 0.836 151 L CB 0.458 42.544 42.059 0.045 0.000 1.105 151 L HN 0.042 nan 8.230 nan 0.000 0.477 152 P HA 0.155 nan 4.420 nan 0.000 0.279 152 P C -0.852 176.454 177.300 0.010 0.000 1.239 152 P CA -0.328 62.775 63.100 0.004 0.000 0.789 152 P CB 1.116 32.815 31.700 -0.002 0.000 0.933 153 V N 4.401 124.303 119.914 -0.020 0.000 2.407 153 V HA 0.395 4.515 4.120 0.000 0.000 0.278 153 V C 0.691 176.731 176.094 -0.091 0.000 1.037 153 V CA -0.365 61.924 62.300 -0.018 0.000 0.900 153 V CB 0.783 32.614 31.823 0.012 0.000 0.983 153 V HN 0.484 nan 8.190 nan 0.000 0.459 154 R N 2.694 123.177 120.500 -0.028 0.000 2.437 154 R HA 0.633 4.973 4.340 0.000 0.000 0.310 154 R C 0.205 176.438 176.300 -0.111 0.000 0.955 154 R CA -0.332 55.746 56.100 -0.036 0.000 0.851 154 R CB 1.733 32.106 30.300 0.123 0.000 1.161 154 R HN 0.899 nan 8.270 nan 0.000 0.446 155 G N 0.791 109.560 108.800 -0.053 0.000 2.547 155 G HA2 0.134 4.094 3.960 0.000 0.000 0.291 155 G HA3 0.134 4.094 3.960 0.000 0.000 0.291 155 G C 1.029 175.908 174.900 -0.034 0.000 1.211 155 G CA -0.525 44.608 45.100 0.054 0.000 0.950 155 G HN 0.956 nan 8.290 nan 0.000 0.504 156 C N -0.590 118.711 119.300 0.002 0.000 2.449 156 C HA 0.031 4.491 4.460 0.000 0.000 0.283 156 C C 1.548 176.599 174.990 0.103 0.000 1.453 156 C CA 0.548 59.615 59.018 0.081 0.000 1.779 156 C CB -1.008 26.776 27.740 0.075 0.000 1.779 156 C HN 0.644 nan 8.230 nan 0.000 0.546 157 D N 0.980 121.432 120.400 0.086 0.000 2.323 157 D HA 0.007 4.647 4.640 0.000 0.000 0.239 157 D C 1.052 177.396 176.300 0.072 0.000 1.129 157 D CA -0.157 53.886 54.000 0.073 0.000 0.865 157 D CB -0.912 39.924 40.800 0.061 0.000 0.913 157 D HN 0.678 nan 8.370 nan 0.000 0.517 158 L N -0.966 120.320 121.223 0.105 0.000 3.839 158 L HA -0.215 4.125 4.340 0.000 0.000 0.416 158 L C -0.439 176.466 176.870 0.057 0.000 1.195 158 L CA 0.892 55.795 54.840 0.105 0.000 0.946 158 L CB -1.433 40.676 42.059 0.083 0.000 1.891 158 L HN 0.175 nan 8.230 nan 0.000 0.963 159 E N 0.493 120.713 120.200 0.032 0.000 2.238 159 E HA 0.489 4.839 4.350 0.000 0.000 0.267 159 E C 0.072 176.637 176.600 -0.058 0.000 0.887 159 E CA -0.983 55.413 56.400 -0.007 0.000 0.769 159 E CB 2.340 32.034 29.700 -0.009 0.000 1.187 159 E HN -0.042 nan 8.360 nan 0.000 0.416 160 I N 2.045 122.571 120.570 -0.073 0.000 2.517 160 I HA 0.004 4.174 4.170 0.000 0.000 0.285 160 I C 1.207 177.187 176.117 -0.229 0.000 1.106 160 I CA 0.382 61.607 61.300 -0.124 0.000 1.402 160 I CB 0.419 38.370 38.000 -0.082 0.000 1.399 160 I HN 0.604 nan 8.210 nan 0.000 0.535 161 A N 4.939 127.504 122.820 -0.426 0.000 2.169 161 A HA 0.593 4.913 4.320 0.000 0.000 0.210 161 A C 0.988 178.284 177.584 -0.480 0.000 1.168 161 A CA 0.780 52.384 52.037 -0.722 0.000 0.813 161 A CB 0.173 17.954 19.000 -2.031 0.000 0.861 161 A HN 0.872 nan 8.150 nan 0.000 0.481 162 G N -0.498 108.123 108.800 -0.298 0.000 2.336 162 G HA2 0.432 4.393 3.960 0.000 0.000 0.286 162 G HA3 0.432 4.393 3.960 0.000 0.000 0.286 162 G C -1.554 173.300 174.900 -0.077 0.000 1.269 162 G CA -0.230 44.779 45.100 -0.151 0.000 0.873 162 G HN 0.589 nan 8.290 nan 0.000 0.494 163 K N -0.963 119.420 120.400 -0.029 0.000 2.435 163 K HA 0.761 5.082 4.320 0.000 0.000 0.251 163 K C -0.951 175.666 176.600 0.029 0.000 0.954 163 K CA -0.963 55.325 56.287 0.001 0.000 0.820 163 K CB 2.714 35.216 32.500 0.003 0.000 1.292 163 K HN 0.415 nan 8.250 nan 0.000 0.436 164 V N 2.480 122.421 119.914 0.044 0.000 2.455 164 V HA 0.041 4.161 4.120 0.000 0.000 0.273 164 V C 1.038 177.173 176.094 0.068 0.000 1.045 164 V CA -0.419 61.921 62.300 0.067 0.000 0.976 164 V CB 0.783 32.651 31.823 0.074 0.000 0.993 164 V HN 0.784 nan 8.190 nan 0.000 0.475 165 V N -0.311 119.654 119.914 0.084 0.000 3.661 165 V HA 0.502 4.622 4.120 0.000 0.000 0.271 165 V C 0.245 176.406 176.094 0.111 0.000 1.315 165 V CA 0.506 62.856 62.300 0.085 0.000 1.072 165 V CB 0.456 32.325 31.823 0.075 0.000 0.830 165 V HN 0.796 nan 8.190 nan 0.000 0.443 166 D N -0.928 119.565 120.400 0.155 0.000 2.742 166 D HA 0.452 5.092 4.640 0.000 0.000 0.262 166 D C -1.463 174.982 176.300 0.242 0.000 1.240 166 D CA -0.440 53.666 54.000 0.176 0.000 0.752 166 D CB 2.186 43.096 40.800 0.184 0.000 1.290 166 D HN 0.151 nan 8.370 nan 0.000 0.420 167 I N 1.178 121.874 120.570 0.210 0.000 2.392 167 I HA 0.343 4.514 4.170 0.000 0.000 0.295 167 I C -0.394 175.916 176.117 0.322 0.000 0.985 167 I CA -0.699 60.751 61.300 0.251 0.000 1.221 167 I CB 1.096 39.188 38.000 0.153 0.000 1.366 167 I HN 0.158 nan 8.210 nan 0.000 0.467 168 W N 6.496 127.852 121.300 0.093 0.000 2.338 168 W HA 0.499 5.159 4.660 0.000 0.000 0.307 168 W C -0.223 176.333 176.519 0.061 0.000 1.167 168 W CA -0.692 56.706 57.345 0.089 0.000 1.208 168 W CB 1.172 30.736 29.460 0.173 0.000 1.228 168 W HN 0.152 nan 8.180 nan 0.000 0.499 169 V N 0.594 120.554 119.914 0.076 0.000 2.667 169 V HA 0.465 4.585 4.120 0.000 0.000 0.308 169 V C -0.298 175.752 176.094 -0.074 0.000 1.048 169 V CA -1.058 61.224 62.300 -0.029 0.000 0.928 169 V CB 2.057 33.768 31.823 -0.187 0.000 1.004 169 V HN 0.470 nan 8.190 nan 0.000 0.444 170 D N 2.996 123.366 120.400 -0.050 0.000 2.352 170 D HA 0.202 4.842 4.640 0.000 0.000 0.245 170 D C 1.017 177.239 176.300 -0.129 0.000 1.224 170 D CA -0.322 53.648 54.000 -0.050 0.000 0.879 170 D CB 1.283 42.082 40.800 -0.001 0.000 1.057 170 D HN 0.447 nan 8.370 nan 0.000 0.491 171 I N 6.761 127.207 120.570 -0.207 0.000 2.090 171 I HA -0.170 4.000 4.170 0.000 0.000 0.236 171 I C -0.494 175.636 176.117 0.022 0.000 1.064 171 I CA 0.811 61.948 61.300 -0.272 0.000 1.324 171 I CB -2.524 35.330 38.000 -0.244 0.000 1.044 171 I HN 0.457 nan 8.210 nan 0.000 0.399 172 P HA -0.155 nan 4.420 nan 0.000 0.218 172 P C 1.034 178.387 177.300 0.089 0.000 1.148 172 P CA 1.528 64.680 63.100 0.088 0.000 0.822 172 P CB -0.104 31.646 31.700 0.084 0.000 0.784 173 E N -0.573 119.669 120.200 0.068 0.000 2.472 173 E HA 0.021 4.371 4.350 0.000 0.000 0.196 173 E C 0.170 176.821 176.600 0.084 0.000 1.033 173 E CA -0.050 56.388 56.400 0.063 0.000 0.886 173 E CB -0.172 29.552 29.700 0.039 0.000 0.944 173 E HN 0.368 nan 8.360 nan 0.000 0.492 174 Q N 0.309 120.192 119.800 0.138 0.000 2.447 174 Q HA -0.201 4.139 4.340 0.000 0.000 0.348 174 Q C -0.243 175.827 176.000 0.117 0.000 1.421 174 Q CA 0.826 56.764 55.803 0.224 0.000 0.978 174 Q CB -1.920 26.939 28.738 0.201 0.000 1.191 174 Q HN 0.380 nan 8.270 nan 0.000 0.371 175 M N -2.869 116.775 119.600 0.074 0.000 2.569 175 M HA 0.814 5.294 4.480 0.000 0.000 0.279 175 M C -0.845 175.473 176.300 0.031 0.000 1.253 175 M CA -0.731 54.596 55.300 0.044 0.000 0.867 175 M CB 1.651 34.263 32.600 0.021 0.000 1.727 175 M HN 0.071 nan 8.290 nan 0.000 0.467 176 A N 1.393 124.231 122.820 0.030 0.000 2.454 176 A HA 0.537 4.857 4.320 0.000 0.000 0.260 176 A C 0.389 177.966 177.584 -0.011 0.000 1.106 176 A CA -0.396 51.663 52.037 0.037 0.000 0.780 176 A CB 0.122 19.148 19.000 0.043 0.000 1.044 176 A HN 0.986 nan 8.150 nan 0.000 0.498 177 R N 1.040 121.539 120.500 -0.001 0.000 2.194 177 R HA 0.281 4.621 4.340 0.000 0.000 0.194 177 R C -0.767 175.253 176.300 -0.465 0.000 0.985 177 R CA 0.643 56.611 56.100 -0.219 0.000 1.104 177 R CB 0.351 30.534 30.300 -0.195 0.000 1.092 177 R HN 0.698 nan 8.270 nan 0.000 0.555 178 F N 0.093 120.093 119.950 0.083 0.000 2.620 178 F HA 0.462 4.989 4.527 0.000 0.000 0.320 178 F C -0.413 175.426 175.800 0.065 0.000 1.069 178 F CA -1.034 56.976 58.000 0.017 0.000 0.953 178 F CB 1.375 40.301 39.000 -0.123 0.000 1.322 178 F HN -0.291 nan 8.300 nan 0.000 0.479 179 L N 1.347 122.707 121.223 0.228 0.000 2.295 179 L HA 0.429 4.769 4.340 0.000 0.000 0.285 179 L C -0.320 176.607 176.870 0.094 0.000 1.035 179 L CA -0.599 54.344 54.840 0.173 0.000 0.806 179 L CB 1.715 43.852 42.059 0.130 0.000 1.214 179 L HN 0.650 nan 8.230 nan 0.000 0.426 180 E N 2.903 123.174 120.200 0.117 0.000 2.200 180 E HA 0.440 4.790 4.350 0.000 0.000 0.283 180 E C -1.485 175.155 176.600 0.066 0.000 1.015 180 E CA -0.559 55.858 56.400 0.028 0.000 0.819 180 E CB 1.467 31.288 29.700 0.203 0.000 1.081 180 E HN 0.317 nan 8.360 nan 0.000 0.397 181 V N 4.578 124.512 119.914 0.034 0.000 2.487 181 V HA 0.231 4.351 4.120 0.000 0.000 0.298 181 V C -0.290 175.829 176.094 0.042 0.000 1.028 181 V CA -0.826 61.510 62.300 0.061 0.000 0.860 181 V CB 1.596 33.485 31.823 0.110 0.000 0.991 181 V HN 0.775 nan 8.190 nan 0.000 0.427 182 E N 4.263 124.481 120.200 0.031 0.000 2.200 182 E HA 0.508 4.858 4.350 0.000 0.000 0.283 182 E C -0.897 175.701 176.600 -0.003 0.000 1.015 182 E CA -0.450 55.959 56.400 0.016 0.000 0.819 182 E CB 0.937 30.646 29.700 0.015 0.000 1.081 182 E HN 0.571 nan 8.360 nan 0.000 0.397 183 L N 4.096 125.318 121.223 -0.002 0.000 2.454 183 L HA 0.219 4.559 4.340 0.000 0.000 0.256 183 L C 1.794 178.650 176.870 -0.023 0.000 1.136 183 L CA -0.421 54.408 54.840 -0.017 0.000 0.804 183 L CB 0.502 42.565 42.059 0.006 0.000 1.181 183 L HN 0.667 nan 8.230 nan 0.000 0.469 184 K N 0.741 121.121 120.400 -0.033 0.000 2.173 184 K HA -0.225 4.095 4.320 0.000 0.000 0.207 184 K C 1.101 177.691 176.600 -0.017 0.000 1.046 184 K CA 2.171 58.441 56.287 -0.028 0.000 0.929 184 K CB 0.002 32.484 32.500 -0.029 0.000 0.720 184 K HN 0.818 nan 8.250 nan 0.000 0.453 185 D N -1.970 118.422 120.400 -0.013 0.000 2.328 185 D HA 0.056 4.696 4.640 0.000 0.000 0.221 185 D C 1.087 177.382 176.300 -0.008 0.000 1.072 185 D CA 0.773 54.767 54.000 -0.010 0.000 0.850 185 D CB 0.399 41.194 40.800 -0.009 0.000 0.922 185 D HN 0.412 nan 8.370 nan 0.000 0.516 186 G N 0.302 109.098 108.800 -0.007 0.000 2.241 186 G HA2 -0.303 3.657 3.960 0.000 0.000 0.244 186 G HA3 -0.303 3.657 3.960 0.000 0.000 0.244 186 G C 0.534 175.432 174.900 -0.003 0.000 0.998 186 G CA 0.393 45.491 45.100 -0.004 0.000 0.621 186 G HN 0.766 nan 8.290 nan 0.000 0.519 187 S N 0.158 115.854 115.700 -0.008 0.000 2.608 187 S HA 0.687 5.157 4.470 0.000 0.000 0.261 187 S C 0.322 174.916 174.600 -0.010 0.000 1.314 187 S CA 0.789 58.982 58.200 -0.013 0.000 0.992 187 S CB 1.658 64.844 63.200 -0.024 0.000 0.935 187 S HN 1.722 nan 8.310 nan 0.000 0.564 188 T N -1.381 113.161 114.554 -0.020 0.000 2.916 188 T HA 0.791 5.141 4.350 0.000 0.000 0.292 188 T C -0.906 173.751 174.700 -0.072 0.000 1.064 188 T CA -1.147 60.939 62.100 -0.024 0.000 1.011 188 T CB 1.310 70.176 68.868 -0.003 0.000 1.152 188 T HN 0.646 nan 8.240 nan 0.000 0.510 189 R N 0.702 121.154 120.500 -0.080 0.000 2.771 189 R HA 0.544 4.884 4.340 0.000 0.000 0.274 189 R C -1.025 175.151 176.300 -0.207 0.000 0.987 189 R CA -0.898 55.111 56.100 -0.151 0.000 0.908 189 R CB 1.840 32.087 30.300 -0.087 0.000 1.213 189 R HN 0.702 nan 8.270 nan 0.000 0.468 190 L N 2.292 123.307 121.223 -0.345 0.000 2.307 190 L HA 0.469 4.810 4.340 0.000 0.000 0.282 190 L C -0.319 176.467 176.870 -0.141 0.000 1.051 190 L CA -0.889 53.710 54.840 -0.402 0.000 0.804 190 L CB 0.817 42.327 42.059 -0.915 0.000 1.197 190 L HN 0.116 nan 8.230 nan 0.000 0.431 191 L N 4.824 126.070 121.223 0.040 0.000 2.333 191 L HA 0.491 4.831 4.340 0.000 0.000 0.280 191 L C -2.185 174.835 176.870 0.250 0.000 1.004 191 L CA -1.805 53.102 54.840 0.112 0.000 0.820 191 L CB 1.954 44.060 42.059 0.078 0.000 1.247 191 L HN 0.271 nan 8.230 nan 0.000 0.416 192 P HA 0.021 nan 4.420 nan 0.000 0.265 192 P C 0.549 177.820 177.300 -0.049 0.000 1.193 192 P CA -0.228 62.859 63.100 -0.021 0.000 0.765 192 P CB 0.871 32.548 31.700 -0.038 0.000 0.823 193 M N 3.342 122.863 119.600 -0.131 0.000 2.288 193 M HA -0.104 4.377 4.480 0.000 0.000 0.266 193 M C 1.639 177.912 176.300 -0.044 0.000 1.072 193 M CA 1.847 57.114 55.300 -0.056 0.000 1.132 193 M CB -0.809 31.745 32.600 -0.076 0.000 1.386 193 M HN 0.198 nan 8.290 nan 0.000 0.432 194 Q N -0.599 119.155 119.800 -0.077 0.000 2.439 194 Q HA -0.015 4.325 4.340 0.000 0.000 0.211 194 Q C 0.630 176.617 176.000 -0.023 0.000 0.978 194 Q CA 0.991 56.766 55.803 -0.048 0.000 0.897 194 Q CB -0.146 28.555 28.738 -0.061 0.000 0.956 194 Q HN 0.435 nan 8.270 nan 0.000 0.483 195 M N -0.085 119.506 119.600 -0.015 0.000 2.589 195 M HA 0.256 4.736 4.480 0.000 0.000 0.344 195 M C -0.360 175.950 176.300 0.017 0.000 1.168 195 M CA -0.090 55.209 55.300 -0.001 0.000 0.956 195 M CB 0.443 33.038 32.600 -0.008 0.000 1.370 195 M HN -0.033 nan 8.290 nan 0.000 0.518 196 V N -1.108 118.823 119.914 0.029 0.000 3.074 196 V HA 0.858 4.978 4.120 0.000 0.000 0.314 196 V C -1.056 175.076 176.094 0.062 0.000 1.117 196 V CA -0.955 61.377 62.300 0.053 0.000 1.014 196 V CB 2.936 34.796 31.823 0.062 0.000 1.057 196 V HN 0.208 nan 8.190 nan 0.000 0.438 197 K N 2.097 122.552 120.400 0.091 0.000 2.604 197 K HA 0.627 4.947 4.320 0.000 0.000 0.247 197 K C -1.318 175.337 176.600 0.093 0.000 0.956 197 K CA -0.449 55.892 56.287 0.091 0.000 0.896 197 K CB 1.413 33.984 32.500 0.118 0.000 1.131 197 K HN 0.769 nan 8.250 nan 0.000 0.440 198 V N 5.630 125.584 119.914 0.068 0.000 2.397 198 V HA 0.187 4.307 4.120 0.000 0.000 0.262 198 V C 0.250 176.376 176.094 0.053 0.000 1.047 198 V CA -0.193 62.144 62.300 0.063 0.000 1.003 198 V CB 0.402 32.257 31.823 0.053 0.000 1.037 198 V HN 0.722 nan 8.190 nan 0.000 0.480 199 Q N 2.435 122.269 119.800 0.056 0.000 2.194 199 Q HA 0.325 4.665 4.340 0.000 0.000 0.245 199 Q C 1.403 177.424 176.000 0.035 0.000 0.993 199 Q CA -0.072 55.755 55.803 0.040 0.000 0.930 199 Q CB 1.415 30.176 28.738 0.038 0.000 1.238 199 Q HN 0.793 nan 8.270 nan 0.000 0.486 200 S N 0.229 115.944 115.700 0.025 0.000 2.419 200 S HA -0.140 4.331 4.470 0.000 0.000 0.233 200 S C 0.913 175.528 174.600 0.025 0.000 1.016 200 S CA 1.629 59.843 58.200 0.023 0.000 0.974 200 S CB -0.139 63.070 63.200 0.016 0.000 0.786 200 S HN 0.797 nan 8.310 nan 0.000 0.492 201 N N 1.010 119.725 118.700 0.026 0.000 2.184 201 N HA 0.156 4.896 4.740 0.000 0.000 0.234 201 N C -0.165 175.364 175.510 0.032 0.000 1.282 201 N CA -0.478 52.587 53.050 0.025 0.000 0.877 201 N CB 0.349 38.847 38.487 0.018 0.000 1.184 201 N HN 0.778 nan 8.380 nan 0.000 0.510 202 R N -1.625 118.902 120.500 0.044 0.000 2.728 202 R HA 0.492 4.832 4.340 0.000 0.000 0.274 202 R C -2.188 174.158 176.300 0.076 0.000 1.032 202 R CA -0.810 55.325 56.100 0.058 0.000 0.866 202 R CB 0.548 30.890 30.300 0.070 0.000 1.263 202 R HN -0.196 nan 8.270 nan 0.000 0.475 203 V N 1.515 121.480 119.914 0.085 0.000 2.398 203 V HA 0.370 4.490 4.120 0.000 0.000 0.286 203 V C -0.866 175.312 176.094 0.140 0.000 1.026 203 V CA -0.619 61.744 62.300 0.105 0.000 0.868 203 V CB 1.157 33.034 31.823 0.090 0.000 0.982 203 V HN 0.736 nan 8.190 nan 0.000 0.443 204 H N 3.355 122.462 119.070 0.062 0.000 2.466 204 H HA 0.689 5.245 4.556 0.000 0.000 0.338 204 H C -0.970 174.410 175.328 0.087 0.000 1.091 204 H CA -0.420 55.671 56.048 0.071 0.000 1.207 204 H CB 1.788 31.579 29.762 0.050 0.000 1.466 204 H HN 0.399 nan 8.280 nan 0.000 0.493 205 V N 5.897 125.586 119.914 -0.377 0.000 2.325 205 V HA 0.076 4.196 4.120 0.000 0.000 0.280 205 V C 0.871 176.815 176.094 -0.250 0.000 1.016 205 V CA -0.774 61.428 62.300 -0.163 0.000 0.818 205 V CB 0.855 32.692 31.823 0.022 0.000 1.019 205 V HN 0.855 nan 8.190 nan 0.000 0.434 206 N N 4.902 123.550 118.700 -0.087 0.000 2.142 206 N HA -0.119 4.621 4.740 0.000 0.000 0.186 206 N C 1.906 177.411 175.510 -0.008 0.000 1.023 206 N CA 1.815 54.873 53.050 0.013 0.000 0.852 206 N CB 0.124 38.679 38.487 0.113 0.000 0.998 206 N HN 0.704 nan 8.380 nan 0.000 0.424 207 A N 0.212 123.014 122.820 -0.030 0.000 1.917 207 A HA -0.009 4.311 4.320 0.000 0.000 0.219 207 A C 0.700 178.243 177.584 -0.070 0.000 1.182 207 A CA 1.073 53.078 52.037 -0.053 0.000 0.633 207 A CB -0.475 18.485 19.000 -0.068 0.000 0.819 207 A HN 0.327 nan 8.150 nan 0.000 0.448 208 L N -0.144 121.032 121.223 -0.079 0.000 2.362 208 L HA 0.411 4.751 4.340 0.000 0.000 0.271 208 L C 0.207 177.137 176.870 0.101 0.000 1.002 208 L CA -0.769 54.033 54.840 -0.064 0.000 0.818 208 L CB 2.174 44.059 42.059 -0.291 0.000 1.298 208 L HN 0.259 nan 8.230 nan 0.000 0.420 209 S N -0.432 115.345 115.700 0.128 0.000 2.632 209 S HA 0.192 4.662 4.470 0.000 0.000 0.267 209 S C 1.108 175.911 174.600 0.338 0.000 1.276 209 S CA -0.187 58.123 58.200 0.183 0.000 0.998 209 S CB 1.525 64.792 63.200 0.112 0.000 0.953 209 S HN 0.736 nan 8.310 nan 0.000 0.547 210 S N 0.803 116.633 115.700 0.217 0.000 2.368 210 S HA -0.219 4.251 4.470 0.000 0.000 0.225 210 S C 1.548 176.283 174.600 0.225 0.000 1.030 210 S CA 1.173 59.445 58.200 0.119 0.000 0.999 210 S CB -1.039 62.120 63.200 -0.069 0.000 0.844 210 S HN 0.928 nan 8.310 nan 0.000 0.459 211 D N 1.990 122.485 120.400 0.158 0.000 2.265 211 D HA -0.155 4.485 4.640 0.000 0.000 0.208 211 D C 1.699 178.115 176.300 0.193 0.000 0.977 211 D CA 0.854 54.937 54.000 0.139 0.000 0.871 211 D CB -0.370 40.485 40.800 0.091 0.000 0.925 211 D HN 0.473 nan 8.370 nan 0.000 0.485 212 L N -1.012 120.365 121.223 0.257 0.000 2.591 212 L HA 0.100 4.440 4.340 0.000 0.000 0.228 212 L C 1.809 178.841 176.870 0.270 0.000 1.133 212 L CA -0.244 54.739 54.840 0.238 0.000 0.880 212 L CB -0.225 41.920 42.059 0.144 0.000 1.033 212 L HN -0.152 nan 8.230 nan 0.000 0.450 213 F N 0.645 120.651 119.950 0.092 0.000 2.146 213 F HA -0.147 4.380 4.527 0.000 0.000 0.298 213 F C 2.638 178.424 175.800 -0.023 0.000 1.096 213 F CA 1.233 59.263 58.000 0.049 0.000 1.275 213 F CB -0.650 38.359 39.000 0.016 0.000 1.008 213 F HN 0.046 nan 8.300 nan 0.000 0.480 214 A N 0.127 123.052 122.820 0.176 0.000 1.986 214 A HA -0.167 4.153 4.320 0.000 0.000 0.220 214 A C 2.492 180.044 177.584 -0.054 0.000 1.171 214 A CA 1.909 53.974 52.037 0.047 0.000 0.640 214 A CB -1.607 17.421 19.000 0.046 0.000 0.811 214 A HN 0.419 nan 8.150 nan 0.000 0.451 215 G N -0.700 108.065 108.800 -0.059 0.000 2.572 215 G HA2 0.207 4.167 3.960 0.000 0.000 0.216 215 G HA3 0.207 4.167 3.960 0.000 0.000 0.216 215 G C 0.630 175.095 174.900 -0.726 0.000 1.133 215 G CA 0.027 45.012 45.100 -0.191 0.000 0.791 215 G HN 0.494 nan 8.290 nan 0.000 0.538 216 I N 2.122 122.226 120.570 -0.777 0.000 2.752 216 I HA 0.076 4.246 4.170 0.000 0.000 0.289 216 I C -1.953 173.819 176.117 -0.575 0.000 1.197 216 I CA -1.488 59.247 61.300 -0.942 0.000 1.432 216 I CB 0.752 38.489 38.000 -0.437 0.000 1.359 216 I HN -0.074 nan 8.210 nan 0.000 0.571 217 P HA 0.044 nan 4.420 nan 0.000 0.268 217 P C -0.316 176.803 177.300 -0.301 0.000 1.205 217 P CA -0.109 62.770 63.100 -0.368 0.000 0.771 217 P CB 0.473 31.960 31.700 -0.356 0.000 0.858 218 T N 0.315 114.720 114.554 -0.248 0.000 2.897 218 T HA 0.705 5.055 4.350 0.000 0.000 0.278 218 T C 0.390 174.962 174.700 -0.214 0.000 0.981 218 T CA -0.936 61.034 62.100 -0.217 0.000 0.973 218 T CB 0.671 69.442 68.868 -0.161 0.000 1.092 218 T HN 0.355 nan 8.240 nan 0.000 0.543 219 I N -0.675 119.776 120.570 -0.198 0.000 2.441 219 I HA 0.465 4.635 4.170 0.000 0.000 0.295 219 I C 1.272 177.325 176.117 -0.107 0.000 0.994 219 I CA -1.258 59.937 61.300 -0.175 0.000 1.144 219 I CB 1.913 39.781 38.000 -0.220 0.000 1.314 219 I HN 0.828 nan 8.210 nan 0.000 0.445 220 K N 3.232 123.580 120.400 -0.087 0.000 2.147 220 K HA -0.051 4.269 4.320 0.000 0.000 0.205 220 K C 0.710 177.291 176.600 -0.031 0.000 1.049 220 K CA 0.973 57.225 56.287 -0.058 0.000 0.936 220 K CB -0.138 32.331 32.500 -0.053 0.000 0.722 220 K HN 0.630 nan 8.250 nan 0.000 0.446 221 S N 1.600 117.292 115.700 -0.013 0.000 2.519 221 S HA 0.290 4.760 4.470 0.000 0.000 0.309 221 S C -2.033 172.606 174.600 0.064 0.000 1.100 221 S CA -1.799 56.411 58.200 0.018 0.000 1.059 221 S CB 1.917 65.130 63.200 0.021 0.000 1.008 221 S HN -0.035 nan 8.310 nan 0.000 0.478 222 P HA -0.010 nan 4.420 nan 0.000 0.228 222 P C 0.845 178.296 177.300 0.251 0.000 1.151 222 P CA 1.025 64.207 63.100 0.136 0.000 0.770 222 P CB -0.204 31.544 31.700 0.079 0.000 0.786 223 T N -2.990 111.648 114.554 0.141 0.000 3.252 223 T HA 0.284 4.634 4.350 0.000 0.000 0.286 223 T C 0.019 174.695 174.700 -0.040 0.000 1.013 223 T CA -0.509 61.578 62.100 -0.022 0.000 0.914 223 T CB -0.298 68.500 68.868 -0.117 0.000 1.131 223 T HN 0.309 nan 8.240 nan 0.000 0.529 224 E N -0.108 120.213 120.200 0.203 0.000 2.412 224 E HA 0.628 4.978 4.350 0.000 0.000 0.279 224 E C -1.548 175.234 176.600 0.303 0.000 0.984 224 E CA -1.324 55.210 56.400 0.225 0.000 0.788 224 E CB 1.956 31.703 29.700 0.078 0.000 1.277 224 E HN 0.104 nan 8.360 nan 0.000 0.455 225 V N -0.637 119.418 119.914 0.236 0.000 2.769 225 V HA 0.703 4.823 4.120 0.000 0.000 0.312 225 V C 0.182 176.290 176.094 0.023 0.000 1.061 225 V CA -0.526 61.791 62.300 0.027 0.000 0.931 225 V CB 1.229 32.978 31.823 -0.124 0.000 1.010 225 V HN 0.916 nan 8.190 nan 0.000 0.433 226 T N 0.284 114.823 114.554 -0.024 0.000 2.934 226 T HA 0.591 4.941 4.350 0.000 0.000 0.283 226 T C 1.003 175.698 174.700 -0.008 0.000 1.005 226 T CA -0.659 61.435 62.100 -0.009 0.000 1.041 226 T CB 1.348 70.202 68.868 -0.024 0.000 1.042 226 T HN 0.470 nan 8.240 nan 0.000 0.505 227 L N 0.973 122.205 121.223 0.016 0.000 2.079 227 L HA -0.046 4.294 4.340 0.000 0.000 0.210 227 L C 2.549 179.430 176.870 0.017 0.000 1.081 227 L CA 1.009 55.868 54.840 0.031 0.000 0.752 227 L CB -0.767 41.315 42.059 0.039 0.000 0.896 227 L HN 0.613 nan 8.230 nan 0.000 0.433 228 L N 0.016 121.236 121.223 -0.005 0.000 2.017 228 L HA -0.223 4.118 4.340 0.000 0.000 0.208 228 L C 2.423 179.219 176.870 -0.124 0.000 1.073 228 L CA 1.826 56.645 54.840 -0.034 0.000 0.745 228 L CB -0.425 41.602 42.059 -0.055 0.000 0.894 228 L HN 0.218 nan 8.230 nan 0.000 0.432 229 E N -0.705 119.412 120.200 -0.138 0.000 2.106 229 E HA -0.216 4.135 4.350 0.000 0.000 0.192 229 E C 2.028 178.527 176.600 -0.168 0.000 0.984 229 E CA 1.239 57.519 56.400 -0.199 0.000 0.806 229 E CB -0.143 29.438 29.700 -0.198 0.000 0.750 229 E HN 0.609 nan 8.360 nan 0.000 0.458 230 E N 0.820 120.970 120.200 -0.083 0.000 2.085 230 E HA -0.228 4.123 4.350 0.000 0.000 0.194 230 E C 1.592 178.221 176.600 0.049 0.000 0.994 230 E CA 1.333 57.746 56.400 0.021 0.000 0.801 230 E CB -0.057 29.722 29.700 0.131 0.000 0.743 230 E HN 0.179 nan 8.360 nan 0.000 0.453 231 D N 0.184 120.606 120.400 0.037 0.000 2.117 231 D HA -0.079 4.561 4.640 0.000 0.000 0.198 231 D C 1.738 178.093 176.300 0.091 0.000 0.982 231 D CA 0.982 55.044 54.000 0.104 0.000 0.828 231 D CB 0.138 41.041 40.800 0.172 0.000 0.967 231 D HN 0.002 nan 8.370 nan 0.000 0.464 232 K N -0.148 120.186 120.400 -0.110 0.000 2.025 232 K HA -0.052 4.268 4.320 0.000 0.000 0.207 232 K C 2.172 178.732 176.600 -0.067 0.000 1.049 232 K CA 0.727 56.860 56.287 -0.257 0.000 0.933 232 K CB -0.049 32.086 32.500 -0.609 0.000 0.714 232 K HN 0.174 nan 8.250 nan 0.000 0.438 233 I N 0.772 121.287 120.570 -0.092 0.000 2.127 233 I HA -0.383 3.787 4.170 0.000 0.000 0.241 233 I C 2.453 178.620 176.117 0.085 0.000 1.075 233 I CA 1.132 62.405 61.300 -0.046 0.000 1.334 233 I CB -0.356 37.567 38.000 -0.129 0.000 1.040 233 I HN 0.261 nan 8.210 nan 0.000 0.405 234 C N 0.744 120.112 119.300 0.113 0.000 2.453 234 C HA -0.060 4.400 4.460 0.000 0.000 0.277 234 C C 3.008 178.069 174.990 0.119 0.000 1.262 234 C CA 0.786 59.877 59.018 0.123 0.000 1.718 234 C CB -1.784 26.027 27.740 0.119 0.000 2.031 234 C HN 0.686 nan 8.230 nan 0.000 0.480 235 G N -0.720 108.172 108.800 0.154 0.000 2.529 235 G HA2 -0.357 3.603 3.960 0.000 0.000 0.219 235 G HA3 -0.357 3.603 3.960 0.000 0.000 0.219 235 G C 1.411 176.417 174.900 0.177 0.000 1.177 235 G CA 1.503 46.716 45.100 0.188 0.000 0.773 235 G HN 0.590 nan 8.290 nan 0.000 0.573 236 Y N 1.013 121.353 120.300 0.067 0.000 2.114 236 Y HA -0.149 4.401 4.550 0.000 0.000 0.284 236 Y C 2.988 178.889 175.900 0.002 0.000 1.143 236 Y CA 1.999 60.121 58.100 0.036 0.000 1.135 236 Y CB -0.364 38.084 38.460 -0.021 0.000 0.980 236 Y HN 0.048 nan 8.280 nan 0.000 0.499 237 V N 0.499 120.492 119.914 0.133 0.000 2.295 237 V HA -0.350 3.770 4.120 0.000 0.000 0.246 237 V C 2.685 178.745 176.094 -0.057 0.000 1.049 237 V CA 1.844 64.147 62.300 0.005 0.000 1.024 237 V CB -1.712 30.125 31.823 0.024 0.000 0.648 237 V HN 0.579 nan 8.190 nan 0.000 0.447 238 A N 0.785 123.596 122.820 -0.016 0.000 1.917 238 A HA -0.180 4.140 4.320 0.000 0.000 0.219 238 A C 2.453 179.998 177.584 -0.065 0.000 1.182 238 A CA 2.136 54.155 52.037 -0.030 0.000 0.633 238 A CB -1.424 17.575 19.000 -0.002 0.000 0.819 238 A HN 0.571 nan 8.150 nan 0.000 0.448 239 G N -0.695 108.072 108.800 -0.055 0.000 2.485 239 G HA2 -0.068 3.892 3.960 0.000 0.000 0.221 239 G HA3 -0.068 3.892 3.960 0.000 0.000 0.221 239 G C 1.464 176.314 174.900 -0.084 0.000 1.115 239 G CA 1.336 46.414 45.100 -0.035 0.000 0.751 239 G HN 0.793 nan 8.290 nan 0.000 0.567 240 G N 0.847 109.565 108.800 -0.136 0.000 2.432 240 G HA2 -0.132 3.829 3.960 0.000 0.000 0.219 240 G HA3 -0.132 3.829 3.960 0.000 0.000 0.219 240 G C 1.768 176.613 174.900 -0.092 0.000 1.135 240 G CA 0.760 45.789 45.100 -0.119 0.000 0.767 240 G HN 0.457 nan 8.290 nan 0.000 0.550 241 L N -0.420 120.740 121.223 -0.105 0.000 2.013 241 L HA -0.125 4.215 4.340 0.000 0.000 0.212 241 L C 2.862 179.655 176.870 -0.129 0.000 1.073 241 L CA 1.875 56.659 54.840 -0.094 0.000 0.753 241 L CB -0.354 41.654 42.059 -0.085 0.000 0.890 241 L HN 0.323 nan 8.230 nan 0.000 0.432 242 M N -1.439 118.017 119.600 -0.240 0.000 2.115 242 M HA -0.185 4.295 4.480 0.000 0.000 0.261 242 M C 2.131 178.286 176.300 -0.242 0.000 1.079 242 M CA 1.789 56.883 55.300 -0.344 0.000 1.143 242 M CB -0.075 32.113 32.600 -0.687 0.000 1.332 242 M HN 0.046 nan 8.290 nan 0.000 0.421 243 Y N -0.230 120.034 120.300 -0.060 0.000 2.544 243 Y HA 0.259 4.809 4.550 0.000 0.000 0.286 243 Y C 2.211 178.076 175.900 -0.059 0.000 1.141 243 Y CA 0.621 58.685 58.100 -0.061 0.000 1.299 243 Y CB -0.755 37.655 38.460 -0.084 0.000 1.030 243 Y HN 0.367 nan 8.280 nan 0.000 0.543 244 A N -0.561 122.294 122.820 0.058 0.000 2.267 244 A HA 0.407 4.727 4.320 0.000 0.000 0.213 244 A C 2.292 179.893 177.584 0.027 0.000 1.192 244 A CA 0.645 52.701 52.037 0.033 0.000 0.851 244 A CB -0.646 18.355 19.000 0.002 0.000 0.881 244 A HN 0.259 nan 8.150 nan 0.000 0.494 245 A N 1.585 124.413 122.820 0.015 0.000 1.971 245 A HA -0.140 4.180 4.320 0.000 0.000 0.222 245 A C 0.047 177.644 177.584 0.021 0.000 1.182 245 A CA 2.124 54.167 52.037 0.010 0.000 0.649 245 A CB -1.661 17.334 19.000 -0.009 0.000 0.818 245 A HN 0.462 nan 8.150 nan 0.000 0.458 246 P HA -0.063 nan 4.420 nan 0.000 0.231 246 P C 0.498 177.816 177.300 0.031 0.000 1.158 246 P CA 1.149 64.266 63.100 0.029 0.000 0.763 246 P CB -0.005 31.714 31.700 0.032 0.000 0.805 247 K N -1.311 119.110 120.400 0.035 0.000 2.402 247 K HA 0.146 4.466 4.320 0.000 0.000 0.204 247 K C 0.812 177.439 176.600 0.045 0.000 1.056 247 K CA -0.353 55.958 56.287 0.040 0.000 1.069 247 K CB 0.621 33.149 32.500 0.047 0.000 0.888 247 K HN -0.044 nan 8.250 nan 0.000 0.546 248 R N 3.013 123.537 120.500 0.040 0.000 2.325 248 R HA 0.080 4.420 4.340 0.000 0.000 0.323 248 R C -0.511 175.816 176.300 0.045 0.000 1.177 248 R CA -0.155 55.973 56.100 0.047 0.000 1.018 248 R CB 0.205 30.526 30.300 0.037 0.000 1.070 248 R HN -0.055 nan 8.270 nan 0.000 0.495 249 K N 1.776 122.207 120.400 0.052 0.000 2.344 249 K HA 0.003 4.324 4.320 0.000 0.000 0.260 249 K C 0.390 177.014 176.600 0.040 0.000 0.988 249 K CA 0.250 56.562 56.287 0.043 0.000 0.909 249 K CB 0.439 32.967 32.500 0.046 0.000 0.968 249 K HN 0.679 nan 8.250 nan 0.000 0.505 250 S N 0.054 115.770 115.700 0.027 0.000 2.589 250 S HA 0.366 4.836 4.470 0.000 0.000 0.265 250 S C 0.276 174.885 174.600 0.014 0.000 1.342 250 S CA -0.942 57.269 58.200 0.019 0.000 1.005 250 S CB 1.053 64.260 63.200 0.011 0.000 0.909 250 S HN 0.447 nan 8.310 nan 0.000 0.555 251 V N 0.000 119.916 119.914 0.004 0.000 2.409 251 V HA 0.000 4.120 4.120 0.000 0.000 0.244 251 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 251 V CB 0.000 31.808 31.823 -0.024 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556