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 1oeu_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHXSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI M 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.652 176.600 0.087 0.000 1.382 2 E CA 0.000 56.434 56.400 0.057 0.000 0.976 2 E CB 0.000 29.733 29.700 0.056 0.000 0.812 3 M N -0.243 119.416 119.600 0.099 0.000 2.534 3 M HA 0.269 4.749 4.480 -0.001 0.000 0.263 3 M C 1.617 178.062 176.300 0.242 0.000 1.152 3 M CA 0.920 56.323 55.300 0.172 0.000 1.145 3 M CB -0.008 32.652 32.600 0.100 0.000 1.333 3 M HN 0.486 nan 8.290 nan 0.000 0.477 4 E N 2.055 122.348 120.200 0.156 0.000 2.108 4 E HA -0.239 4.111 4.350 -0.001 0.000 0.203 4 E C 1.689 178.437 176.600 0.248 0.000 1.022 4 E CA 2.481 58.982 56.400 0.167 0.000 0.823 4 E CB -0.023 29.731 29.700 0.090 0.000 0.744 4 E HN 0.659 nan 8.360 nan 0.000 0.456 5 K N -0.297 120.206 120.400 0.172 0.000 2.262 5 K HA -0.001 4.319 4.320 -0.001 0.000 0.200 5 K C 2.147 178.818 176.600 0.119 0.000 1.049 5 K CA 0.729 57.096 56.287 0.133 0.000 0.979 5 K CB 0.051 32.599 32.500 0.081 0.000 0.773 5 K HN 0.170 nan 8.250 nan 0.000 0.474 6 E N 0.660 120.951 120.200 0.151 0.000 2.153 6 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 6 E C 1.607 178.275 176.600 0.113 0.000 0.988 6 E CA 0.860 57.337 56.400 0.127 0.000 0.811 6 E CB 0.028 29.839 29.700 0.186 0.000 0.746 6 E HN 0.283 nan 8.360 nan 0.000 0.466 7 F N 1.460 121.471 119.950 0.103 0.000 2.128 7 F HA -0.071 4.456 4.527 -0.001 0.000 0.295 7 F C 2.085 177.895 175.800 0.016 0.000 1.100 7 F CA 1.414 59.475 58.000 0.102 0.000 1.260 7 F CB 0.023 39.196 39.000 0.288 0.000 1.009 7 F HN -0.065 nan 8.300 nan 0.000 0.476 8 E N -0.177 120.041 120.200 0.031 0.000 2.150 8 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 8 E C 2.226 178.717 176.600 -0.181 0.000 0.985 8 E CA 0.863 57.203 56.400 -0.100 0.000 0.814 8 E CB -0.208 29.544 29.700 0.087 0.000 0.752 8 E HN 0.463 nan 8.360 nan 0.000 0.466 9 Q N 0.516 120.227 119.800 -0.148 0.000 2.084 9 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 9 Q C 2.136 177.953 176.000 -0.306 0.000 0.978 9 Q CA 1.210 56.909 55.803 -0.173 0.000 0.844 9 Q CB -0.033 28.633 28.738 -0.119 0.000 0.898 9 Q HN 0.367 nan 8.270 nan 0.000 0.426 10 I N 0.986 121.261 120.570 -0.491 0.000 2.315 10 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 10 I C 1.928 177.589 176.117 -0.761 0.000 1.117 10 I CA 1.012 61.829 61.300 -0.805 0.000 1.404 10 I CB -0.293 36.825 38.000 -1.470 0.000 1.071 10 I HN 0.098 nan 8.210 nan 0.000 0.419 11 D N 1.121 121.157 120.400 -0.607 0.000 2.088 11 D HA -0.231 4.408 4.640 -0.001 0.000 0.191 11 D C 2.080 178.258 176.300 -0.204 0.000 0.992 11 D CA 1.444 55.258 54.000 -0.309 0.000 0.831 11 D CB -0.227 40.404 40.800 -0.282 0.000 0.973 11 D HN 0.220 nan 8.370 nan 0.000 0.447 12 K N 0.605 120.894 120.400 -0.184 0.000 2.020 12 K HA -0.168 4.152 4.320 -0.001 0.000 0.212 12 K C 1.982 178.510 176.600 -0.121 0.000 1.050 12 K CA 2.256 58.472 56.287 -0.119 0.000 0.929 12 K CB -0.197 32.245 32.500 -0.097 0.000 0.714 12 K HN 0.138 nan 8.250 nan 0.000 0.443 13 S N -0.437 115.167 115.700 -0.160 0.000 2.500 13 S HA 0.004 4.474 4.470 -0.001 0.000 0.239 13 S C 1.248 175.762 174.600 -0.143 0.000 0.989 13 S CA 0.648 58.761 58.200 -0.146 0.000 0.951 13 S CB -0.659 62.440 63.200 -0.168 0.000 0.759 13 S HN 0.651 nan 8.310 nan 0.000 0.523 14 G N 1.495 110.196 108.800 -0.165 0.000 2.338 14 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.296 14 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.296 14 G C 0.298 175.135 174.900 -0.105 0.000 1.040 14 G CA 0.477 45.516 45.100 -0.103 0.000 1.004 14 G HN 1.465 nan 8.290 nan 0.000 0.509 15 S N -2.360 113.203 115.700 -0.228 0.000 2.741 15 S HA 0.246 4.716 4.470 -0.001 0.000 0.247 15 S C 1.207 175.708 174.600 -0.166 0.000 1.050 15 S CA 0.267 58.358 58.200 -0.181 0.000 1.025 15 S CB -0.201 62.877 63.200 -0.203 0.000 0.897 15 S HN 0.495 nan 8.310 nan 0.000 0.508 16 W N 1.471 122.736 121.300 -0.059 0.000 2.363 16 W HA 0.074 4.734 4.660 -0.001 0.000 0.296 16 W C 2.507 179.043 176.519 0.029 0.000 1.212 16 W CA 0.957 58.274 57.345 -0.047 0.000 1.260 16 W CB -0.010 29.410 29.460 -0.067 0.000 1.131 16 W HN 0.578 nan 8.180 nan 0.000 0.530 17 A N -0.453 122.528 122.820 0.267 0.000 2.123 17 A HA 0.233 4.553 4.320 -0.001 0.000 0.214 17 A C 1.854 179.552 177.584 0.190 0.000 1.152 17 A CA 1.276 53.454 52.037 0.235 0.000 0.728 17 A CB -0.746 18.348 19.000 0.156 0.000 0.814 17 A HN 0.152 nan 8.150 nan 0.000 0.464 18 A N 0.265 123.155 122.820 0.116 0.000 1.903 18 A HA 0.107 4.427 4.320 -0.001 0.000 0.213 18 A C 1.869 179.499 177.584 0.075 0.000 1.185 18 A CA 1.086 53.162 52.037 0.066 0.000 0.628 18 A CB -0.371 18.638 19.000 0.015 0.000 0.830 18 A HN 0.332 nan 8.150 nan 0.000 0.446 19 I N -0.981 119.639 120.570 0.084 0.000 2.151 19 I HA -0.268 3.901 4.170 -0.001 0.000 0.243 19 I C 2.407 178.642 176.117 0.197 0.000 1.080 19 I CA 1.873 63.244 61.300 0.118 0.000 1.339 19 I CB -1.582 36.483 38.000 0.107 0.000 1.039 19 I HN 0.592 nan 8.210 nan 0.000 0.409 20 Y N 1.606 121.999 120.300 0.156 0.000 2.286 20 Y HA -0.208 4.341 4.550 -0.001 0.000 0.293 20 Y C 2.738 178.708 175.900 0.116 0.000 1.124 20 Y CA 1.569 59.765 58.100 0.160 0.000 1.178 20 Y CB -0.294 38.265 38.460 0.165 0.000 1.010 20 Y HN 0.097 nan 8.280 nan 0.000 0.536 21 Q N 0.866 120.689 119.800 0.038 0.000 2.170 21 Q HA -0.175 4.164 4.340 -0.001 0.000 0.203 21 Q C 1.617 177.587 176.000 -0.051 0.000 0.976 21 Q CA 2.109 57.885 55.803 -0.045 0.000 0.858 21 Q CB -0.470 28.288 28.738 0.033 0.000 0.907 21 Q HN 0.504 nan 8.270 nan 0.000 0.433 22 D N -0.462 119.937 120.400 -0.001 0.000 2.097 22 D HA -0.146 4.494 4.640 -0.001 0.000 0.195 22 D C 1.886 178.195 176.300 0.015 0.000 0.989 22 D CA 1.185 55.201 54.000 0.027 0.000 0.827 22 D CB -0.162 40.665 40.800 0.045 0.000 0.966 22 D HN 0.321 nan 8.370 nan 0.000 0.456 23 I N 0.980 121.535 120.570 -0.025 0.000 2.163 23 I HA -0.278 3.891 4.170 -0.001 0.000 0.243 23 I C 2.616 178.682 176.117 -0.084 0.000 1.085 23 I CA 1.116 62.392 61.300 -0.040 0.000 1.347 23 I CB -0.069 37.918 38.000 -0.022 0.000 1.044 23 I HN -0.066 nan 8.210 nan 0.000 0.408 24 R N -0.618 119.769 120.500 -0.188 0.000 2.096 24 R HA -0.245 4.095 4.340 -0.001 0.000 0.240 24 R C 2.364 178.672 176.300 0.013 0.000 1.139 24 R CA 1.904 57.929 56.100 -0.124 0.000 0.952 24 R CB -0.866 29.336 30.300 -0.164 0.000 0.854 24 R HN 0.576 nan 8.270 nan 0.000 0.436 25 H N 0.560 119.586 119.070 -0.075 0.000 2.326 25 H HA -0.058 4.498 4.556 -0.001 0.000 0.301 25 H C 1.564 176.864 175.328 -0.047 0.000 1.081 25 H CA 1.190 57.209 56.048 -0.049 0.000 1.334 25 H CB 0.274 30.015 29.762 -0.036 0.000 1.385 25 H HN 0.291 nan 8.280 nan 0.000 0.504 26 E N 0.581 120.784 120.200 0.004 0.000 2.401 26 E HA -0.009 4.340 4.350 -0.001 0.000 0.199 26 E C 0.562 177.121 176.600 -0.069 0.000 1.023 26 E CA -0.004 56.363 56.400 -0.055 0.000 0.859 26 E CB 0.148 29.843 29.700 -0.008 0.000 0.780 26 E HN 0.328 nan 8.360 nan 0.000 0.523 27 A N 1.265 124.054 122.820 -0.051 0.000 2.407 27 A HA 0.196 4.516 4.320 -0.001 0.000 0.248 27 A C 0.302 177.829 177.584 -0.096 0.000 1.082 27 A CA -0.413 51.603 52.037 -0.035 0.000 0.785 27 A CB 0.546 19.548 19.000 0.004 0.000 1.020 27 A HN 0.037 nan 8.150 nan 0.000 0.489 28 S N 1.138 116.774 115.700 -0.106 0.000 2.549 28 S HA 0.278 4.748 4.470 -0.001 0.000 0.286 28 S C -0.279 174.107 174.600 -0.356 0.000 1.314 28 S CA -0.133 57.867 58.200 -0.333 0.000 1.062 28 S CB 0.530 63.545 63.200 -0.309 0.000 0.865 28 S HN 0.719 nan 8.310 nan 0.000 0.498 29 D N 0.716 120.741 120.400 -0.625 0.000 2.502 29 D HA 0.629 5.268 4.640 -0.001 0.000 0.249 29 D C -1.308 174.481 176.300 -0.851 0.000 1.092 29 D CA -0.444 53.270 54.000 -0.478 0.000 0.839 29 D CB 0.582 41.257 40.800 -0.209 0.000 1.264 29 D HN 0.234 nan 8.370 nan 0.000 0.511 30 F N 2.162 121.808 119.950 -0.508 0.000 2.629 30 F HA 0.524 5.050 4.527 -0.001 0.000 0.316 30 F C -1.894 173.828 175.800 -0.129 0.000 1.081 30 F CA -1.929 55.781 58.000 -0.484 0.000 0.954 30 F CB 1.445 39.906 39.000 -0.899 0.000 1.337 30 F HN 0.103 nan 8.300 nan 0.000 0.474 31 P HA 0.259 nan 4.420 nan 0.000 0.274 31 P C -0.694 176.774 177.300 0.279 0.000 1.237 31 P CA -0.250 62.968 63.100 0.196 0.000 0.793 31 P CB 0.732 32.510 31.700 0.130 0.000 0.977 32 C N 1.502 120.936 119.300 0.224 0.000 3.158 32 C HA 0.284 4.744 4.460 -0.001 0.000 0.228 32 C C 1.912 176.970 174.990 0.113 0.000 2.110 32 C CA -0.201 58.943 59.018 0.211 0.000 1.407 32 C CB -1.193 26.676 27.740 0.214 0.000 2.635 32 C HN 0.638 nan 8.230 nan 0.000 0.509 33 R N 1.674 122.231 120.500 0.096 0.000 2.083 33 R HA -0.130 4.209 4.340 -0.001 0.000 0.237 33 R C 2.321 178.625 176.300 0.006 0.000 1.137 33 R CA 2.175 58.304 56.100 0.048 0.000 0.951 33 R CB -0.360 29.969 30.300 0.048 0.000 0.851 33 R HN 0.563 nan 8.270 nan 0.000 0.434 34 V N -0.468 119.455 119.914 0.014 0.000 2.488 34 V HA 0.001 4.120 4.120 -0.001 0.000 0.246 34 V C 1.919 177.855 176.094 -0.263 0.000 1.046 34 V CA 1.772 64.040 62.300 -0.053 0.000 1.053 34 V CB -0.480 31.366 31.823 0.038 0.000 0.679 34 V HN 0.335 nan 8.190 nan 0.000 0.458 35 A N 0.106 122.798 122.820 -0.213 0.000 1.948 35 A HA -0.204 4.116 4.320 -0.001 0.000 0.220 35 A C 2.121 179.495 177.584 -0.349 0.000 1.177 35 A CA 2.147 53.920 52.037 -0.439 0.000 0.636 35 A CB -0.505 18.512 19.000 0.029 0.000 0.815 35 A HN 0.538 nan 8.150 nan 0.000 0.449 36 K N -0.670 119.631 120.400 -0.165 0.000 2.374 36 K HA 0.303 4.622 4.320 -0.001 0.000 0.196 36 K C 0.063 176.606 176.600 -0.096 0.000 1.023 36 K CA -0.142 56.088 56.287 -0.095 0.000 1.103 36 K CB -0.243 32.242 32.500 -0.025 0.000 0.848 36 K HN 0.483 nan 8.250 nan 0.000 0.528 37 L N 2.127 123.271 121.223 -0.132 0.000 2.485 37 L HA -0.001 4.338 4.340 -0.001 0.000 0.275 37 L C -1.249 175.565 176.870 -0.094 0.000 1.207 37 L CA -0.990 53.792 54.840 -0.097 0.000 0.855 37 L CB 0.142 42.143 42.059 -0.097 0.000 1.114 37 L HN -0.097 nan 8.230 nan 0.000 0.485 38 P HA -0.108 nan 4.420 nan 0.000 0.225 38 P C 0.870 178.146 177.300 -0.040 0.000 1.156 38 P CA 0.836 63.911 63.100 -0.041 0.000 0.787 38 P CB 0.113 31.799 31.700 -0.023 0.000 0.802 39 K N -0.919 119.455 120.400 -0.043 0.000 2.288 39 K HA 0.013 4.333 4.320 -0.001 0.000 0.201 39 K C 1.123 177.700 176.600 -0.039 0.000 1.048 39 K CA 1.090 57.359 56.287 -0.030 0.000 0.956 39 K CB -0.613 31.875 32.500 -0.019 0.000 0.746 39 K HN -0.009 nan 8.250 nan 0.000 0.461 40 N N 1.417 120.057 118.700 -0.101 0.000 2.322 40 N HA -0.007 4.733 4.740 -0.001 0.000 0.194 40 N C 0.907 176.362 175.510 -0.092 0.000 1.126 40 N CA 0.282 53.250 53.050 -0.136 0.000 0.845 40 N CB 0.551 38.765 38.487 -0.456 0.000 0.976 40 N HN 0.319 nan 8.380 nan 0.000 0.475 41 K N 2.335 122.699 120.400 -0.060 0.000 2.032 41 K HA -0.180 4.140 4.320 -0.001 0.000 0.218 41 K C 1.348 177.947 176.600 -0.001 0.000 1.054 41 K CA 1.812 58.081 56.287 -0.031 0.000 0.941 41 K CB -0.123 32.366 32.500 -0.019 0.000 0.720 41 K HN 0.368 nan 8.250 nan 0.000 0.449 42 N N -0.466 118.243 118.700 0.015 0.000 2.461 42 N HA -0.080 4.659 4.740 -0.001 0.000 0.188 42 N C 0.601 176.145 175.510 0.058 0.000 1.134 42 N CA 0.063 53.128 53.050 0.026 0.000 0.878 42 N CB 0.127 38.630 38.487 0.026 0.000 0.972 42 N HN 0.211 nan 8.380 nan 0.000 0.456 43 R N 0.067 120.629 120.500 0.103 0.000 2.317 43 R HA 0.190 4.529 4.340 -0.001 0.000 0.208 43 R C -0.411 175.996 176.300 0.179 0.000 0.914 43 R CA 0.050 56.260 56.100 0.183 0.000 1.060 43 R CB 0.016 30.520 30.300 0.339 0.000 1.015 43 R HN 0.265 nan 8.270 nan 0.000 0.498 44 N N 0.700 119.461 118.700 0.102 0.000 2.314 44 N HA 0.138 4.878 4.740 -0.001 0.000 0.294 44 N C 0.079 175.566 175.510 -0.039 0.000 1.029 44 N CA -0.326 52.768 53.050 0.074 0.000 0.845 44 N CB 2.321 40.867 38.487 0.099 0.000 1.321 44 N HN -0.045 nan 8.380 nan 0.000 0.481 45 R N 1.373 121.796 120.500 -0.129 0.000 2.115 45 R HA 0.025 4.365 4.340 -0.001 0.000 0.226 45 R C -0.400 175.551 176.300 -0.581 0.000 1.100 45 R CA 1.358 57.207 56.100 -0.418 0.000 0.980 45 R CB 0.244 30.187 30.300 -0.595 0.000 0.875 45 R HN 0.488 nan 8.270 nan 0.000 0.445 46 Y N -1.030 119.283 120.300 0.022 0.000 2.457 46 Y HA 0.355 4.905 4.550 -0.001 0.000 0.343 46 Y C 0.358 176.272 175.900 0.024 0.000 0.994 46 Y CA -1.244 56.868 58.100 0.019 0.000 1.031 46 Y CB 1.650 40.119 38.460 0.015 0.000 1.246 46 Y HN -0.257 nan 8.280 nan 0.000 0.449 47 R N 0.880 121.491 120.500 0.185 0.000 2.235 47 R HA -0.051 4.289 4.340 -0.001 0.000 0.213 47 R C -0.025 176.335 176.300 0.100 0.000 1.059 47 R CA 1.135 57.298 56.100 0.106 0.000 0.997 47 R CB -0.054 30.295 30.300 0.081 0.000 0.884 47 R HN 0.802 nan 8.270 nan 0.000 0.462 48 D N -0.927 119.545 120.400 0.120 0.000 2.501 48 D HA 0.052 4.692 4.640 -0.001 0.000 0.224 48 D C -0.257 176.083 176.300 0.067 0.000 1.202 48 D CA -0.226 53.822 54.000 0.079 0.000 0.829 48 D CB 0.274 41.107 40.800 0.056 0.000 1.023 48 D HN -0.220 nan 8.370 nan 0.000 0.499 49 V N 0.662 120.642 119.914 0.109 0.000 2.409 49 V HA 0.589 4.709 4.120 -0.001 0.000 0.290 49 V C -0.496 175.650 176.094 0.086 0.000 1.017 49 V CA -0.477 61.870 62.300 0.078 0.000 0.841 49 V CB 1.469 33.352 31.823 0.099 0.000 1.003 49 V HN 0.141 nan 8.190 nan 0.000 0.426 50 S N 6.108 121.827 115.700 0.031 0.000 2.541 50 S HA 0.673 5.143 4.470 -0.001 0.000 0.271 50 S C -3.049 171.525 174.600 -0.044 0.000 1.133 50 S CA -1.079 57.156 58.200 0.058 0.000 0.876 50 S CB 2.935 66.184 63.200 0.083 0.000 1.105 50 S HN 0.581 nan 8.310 nan 0.000 0.470 51 P HA 0.443 nan 4.420 nan 0.000 0.288 51 P C -0.921 176.404 177.300 0.041 0.000 1.267 51 P CA -0.541 62.518 63.100 -0.069 0.000 0.815 51 P CB 0.252 31.954 31.700 0.003 0.000 0.989 52 F N 1.488 121.467 119.950 0.047 0.000 2.553 52 F HA -0.007 4.520 4.527 -0.001 0.000 0.356 52 F C 1.906 177.686 175.800 -0.034 0.000 1.142 52 F CA 0.297 58.310 58.000 0.022 0.000 1.322 52 F CB -0.441 38.520 39.000 -0.065 0.000 1.126 52 F HN 0.334 nan 8.300 nan 0.000 0.599 53 D N 0.303 120.840 120.400 0.229 0.000 2.144 53 D HA -0.184 4.456 4.640 -0.001 0.000 0.200 53 D C 1.965 178.317 176.300 0.087 0.000 0.978 53 D CA 1.903 55.986 54.000 0.139 0.000 0.833 53 D CB -0.401 40.478 40.800 0.131 0.000 0.961 53 D HN 0.785 nan 8.370 nan 0.000 0.470 54 H N 0.407 119.511 119.070 0.057 0.000 2.457 54 H HA 0.033 4.588 4.556 -0.001 0.000 0.294 54 H C 1.587 176.948 175.328 0.056 0.000 1.064 54 H CA 1.734 57.772 56.048 -0.017 0.000 1.330 54 H CB -0.186 29.460 29.762 -0.194 0.000 1.395 54 H HN 0.050 nan 8.280 nan 0.000 0.541 55 S N 0.289 115.795 115.700 -0.322 0.000 2.629 55 S HA 0.138 4.608 4.470 -0.001 0.000 0.236 55 S C 0.775 175.367 174.600 -0.013 0.000 1.010 55 S CA -0.810 57.323 58.200 -0.111 0.000 0.981 55 S CB -0.027 63.086 63.200 -0.146 0.000 0.919 55 S HN 0.623 nan 8.310 nan 0.000 0.514 56 R N 1.199 121.695 120.500 -0.007 0.000 2.539 56 R HA 0.388 4.728 4.340 -0.001 0.000 0.275 56 R C -0.390 175.905 176.300 -0.008 0.000 1.077 56 R CA -0.641 55.458 56.100 -0.003 0.000 1.097 56 R CB 0.238 30.559 30.300 0.034 0.000 1.018 56 R HN 0.109 nan 8.270 nan 0.000 0.483 57 I N 2.838 123.378 120.570 -0.050 0.000 2.416 57 I HA 0.124 4.294 4.170 -0.001 0.000 0.288 57 I C 0.373 176.463 176.117 -0.046 0.000 1.051 57 I CA -0.244 61.026 61.300 -0.049 0.000 1.375 57 I CB 0.898 38.841 38.000 -0.096 0.000 1.407 57 I HN 0.642 nan 8.210 nan 0.000 0.516 58 K N 6.553 126.961 120.400 0.015 0.000 2.156 58 K HA 0.528 4.848 4.320 -0.001 0.000 0.271 58 K C -0.572 176.072 176.600 0.073 0.000 0.995 58 K CA -0.740 55.569 56.287 0.038 0.000 0.890 58 K CB 1.535 34.076 32.500 0.069 0.000 1.073 58 K HN 0.403 nan 8.250 nan 0.000 0.454 59 L N 3.583 124.821 121.223 0.025 0.000 2.410 59 L HA 0.093 4.433 4.340 -0.001 0.000 0.273 59 L C 0.481 177.459 176.870 0.179 0.000 1.152 59 L CA -0.174 54.690 54.840 0.041 0.000 0.855 59 L CB -0.028 42.012 42.059 -0.033 0.000 1.129 59 L HN 0.546 nan 8.230 nan 0.000 0.463 60 H N 4.143 123.225 119.070 0.019 0.000 3.198 60 H HA 0.169 4.725 4.556 -0.001 0.000 0.255 60 H C -0.497 174.849 175.328 0.030 0.000 1.729 60 H CA -0.487 55.580 56.048 0.031 0.000 1.495 60 H CB 0.016 29.811 29.762 0.054 0.000 1.807 60 H HN 0.532 nan 8.280 nan 0.000 0.554 61 Q N 0.207 120.081 119.800 0.124 0.000 2.503 61 Q HA 0.142 4.482 4.340 -0.001 0.000 0.268 61 Q C -0.377 175.651 176.000 0.048 0.000 0.982 61 Q CA -0.752 55.096 55.803 0.076 0.000 0.907 61 Q CB 1.128 29.906 28.738 0.066 0.000 1.467 61 Q HN 0.178 nan 8.270 nan 0.000 0.394 62 E N 1.081 121.304 120.200 0.038 0.000 2.152 62 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 62 E C 0.721 177.336 176.600 0.025 0.000 0.983 62 E CA 1.663 58.080 56.400 0.028 0.000 0.818 62 E CB 0.243 29.958 29.700 0.024 0.000 0.758 62 E HN 0.791 nan 8.360 nan 0.000 0.467 63 D N 0.272 120.689 120.400 0.028 0.000 2.174 63 D HA -0.180 4.460 4.640 -0.001 0.000 0.215 63 D C 0.195 176.507 176.300 0.020 0.000 1.021 63 D CA 1.291 55.306 54.000 0.026 0.000 0.910 63 D CB 0.136 40.956 40.800 0.033 0.000 1.142 63 D HN 0.033 nan 8.370 nan 0.000 0.473 64 N N -0.649 118.057 118.700 0.009 0.000 2.500 64 N HA 0.118 4.858 4.740 -0.001 0.000 0.291 64 N C -1.565 173.935 175.510 -0.015 0.000 1.092 64 N CA -0.518 52.535 53.050 0.005 0.000 0.890 64 N CB 1.620 40.110 38.487 0.004 0.000 1.466 64 N HN 0.183 nan 8.380 nan 0.000 0.507 65 D N 1.992 122.404 120.400 0.020 0.000 2.325 65 D HA -0.009 4.630 4.640 -0.001 0.000 0.234 65 D C -0.269 176.042 176.300 0.018 0.000 1.122 65 D CA -0.128 53.880 54.000 0.013 0.000 0.850 65 D CB -0.611 40.214 40.800 0.042 0.000 0.921 65 D HN 0.424 nan 8.370 nan 0.000 0.513 66 Y N 0.859 121.103 120.300 -0.094 0.000 2.335 66 Y HA 0.454 5.003 4.550 -0.001 0.000 0.331 66 Y C -0.479 175.352 175.900 -0.115 0.000 1.094 66 Y CA -0.815 57.237 58.100 -0.080 0.000 1.253 66 Y CB 0.520 38.947 38.460 -0.055 0.000 1.203 66 Y HN 0.029 nan 8.280 nan 0.000 0.508 67 I N 5.854 125.898 120.570 -0.878 0.000 2.802 67 I HA 0.252 4.422 4.170 -0.001 0.000 0.298 67 I C -1.165 174.316 176.117 -1.060 0.000 1.176 67 I CA -0.997 59.828 61.300 -0.791 0.000 1.025 67 I CB 1.831 39.622 38.000 -0.348 0.000 1.243 67 I HN 0.613 nan 8.210 nan 0.000 0.424 68 N N 5.857 124.166 118.700 -0.651 0.000 2.605 68 N HA 0.462 5.202 4.740 -0.001 0.000 0.258 68 N C -1.254 174.141 175.510 -0.193 0.000 1.156 68 N CA 0.201 53.067 53.050 -0.308 0.000 1.008 68 N CB 0.318 38.782 38.487 -0.038 0.000 1.354 68 N HN 0.633 nan 8.380 nan 0.000 0.509 69 A N 1.731 124.430 122.820 -0.202 0.000 2.513 69 A HA 0.547 4.867 4.320 -0.001 0.000 0.296 69 A C -0.944 176.581 177.584 -0.098 0.000 1.052 69 A CA -0.667 51.290 52.037 -0.134 0.000 0.714 69 A CB 1.001 19.903 19.000 -0.164 0.000 1.279 69 A HN 0.335 nan 8.150 nan 0.000 0.397 70 S N 0.994 116.661 115.700 -0.055 0.000 2.503 70 S HA 0.590 5.060 4.470 -0.001 0.000 0.301 70 S C -0.615 173.990 174.600 0.007 0.000 1.087 70 S CA -0.538 57.651 58.200 -0.019 0.000 1.042 70 S CB 1.532 64.728 63.200 -0.008 0.000 1.043 70 S HN 1.013 nan 8.310 nan 0.000 0.489 71 L N 3.677 124.912 121.223 0.018 0.000 2.342 71 L HA 0.445 4.784 4.340 -0.001 0.000 0.285 71 L C -1.211 175.636 176.870 -0.039 0.000 1.095 71 L CA -0.146 54.694 54.840 0.001 0.000 0.843 71 L CB -0.447 41.609 42.059 -0.004 0.000 1.201 71 L HN 0.498 nan 8.230 nan 0.000 0.445 72 I N 5.430 125.955 120.570 -0.075 0.000 2.322 72 I HA 0.225 4.395 4.170 -0.001 0.000 0.292 72 I C 0.241 176.099 176.117 -0.432 0.000 1.060 72 I CA 0.241 61.362 61.300 -0.298 0.000 1.309 72 I CB 0.493 38.497 38.000 0.007 0.000 1.415 72 I HN 0.504 nan 8.210 nan 0.000 0.492 73 K N 7.044 126.870 120.400 -0.957 0.000 2.316 73 K HA 0.485 4.805 4.320 -0.001 0.000 0.267 73 K C -0.909 175.442 176.600 -0.414 0.000 1.025 73 K CA -0.522 55.453 56.287 -0.521 0.000 0.896 73 K CB 0.629 32.930 32.500 -0.331 0.000 1.124 73 K HN 0.355 nan 8.250 nan 0.000 0.451 74 M N 4.006 123.498 119.600 -0.180 0.000 2.385 74 M HA 0.097 4.576 4.480 -0.001 0.000 0.346 74 M C 0.777 177.061 176.300 -0.026 0.000 1.180 74 M CA -0.254 55.020 55.300 -0.042 0.000 1.154 74 M CB 0.305 32.924 32.600 0.031 0.000 1.251 74 M HN 0.730 nan 8.290 nan 0.000 0.430 75 E N 2.624 122.828 120.200 0.007 0.000 2.119 75 E HA -0.292 4.057 4.350 -0.001 0.000 0.221 75 E C 1.577 178.180 176.600 0.004 0.000 1.062 75 E CA 2.841 59.250 56.400 0.015 0.000 0.894 75 E CB 0.115 29.846 29.700 0.053 0.000 0.785 75 E HN 0.719 nan 8.360 nan 0.000 0.472 76 E N -1.048 119.163 120.200 0.018 0.000 2.107 76 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 76 E C 1.699 178.297 176.600 -0.003 0.000 0.982 76 E CA 0.877 57.284 56.400 0.011 0.000 0.809 76 E CB -0.183 29.530 29.700 0.022 0.000 0.756 76 E HN 0.363 nan 8.360 nan 0.000 0.459 77 A N 0.264 123.082 122.820 -0.004 0.000 2.208 77 A HA -0.005 4.314 4.320 -0.001 0.000 0.209 77 A C 0.476 178.032 177.584 -0.046 0.000 1.161 77 A CA 0.151 52.177 52.037 -0.017 0.000 0.782 77 A CB 0.177 19.177 19.000 0.001 0.000 0.816 77 A HN 0.279 nan 8.150 nan 0.000 0.477 78 Q N -1.368 118.400 119.800 -0.053 0.000 2.452 78 Q HA -0.189 4.151 4.340 -0.001 0.000 0.318 78 Q C -0.385 175.541 176.000 -0.123 0.000 1.386 78 Q CA 1.129 56.886 55.803 -0.076 0.000 0.872 78 Q CB -1.220 27.481 28.738 -0.061 0.000 1.151 78 Q HN 0.676 nan 8.270 nan 0.000 0.417 79 R N -0.572 119.831 120.500 -0.162 0.000 2.673 79 R HA 0.685 5.025 4.340 -0.001 0.000 0.281 79 R C -1.067 175.002 176.300 -0.385 0.000 0.991 79 R CA -0.331 55.583 56.100 -0.309 0.000 0.896 79 R CB 1.689 31.813 30.300 -0.294 0.000 1.201 79 R HN 0.070 nan 8.270 nan 0.000 0.457 80 S N 2.283 117.669 115.700 -0.524 0.000 2.548 80 S HA 0.681 5.151 4.470 -0.001 0.000 0.286 80 S C -1.646 172.621 174.600 -0.556 0.000 1.098 80 S CA -0.646 57.300 58.200 -0.423 0.000 0.930 80 S CB 1.140 64.203 63.200 -0.229 0.000 1.070 80 S HN 0.433 nan 8.310 nan 0.000 0.480 81 Y N 0.263 120.520 120.300 -0.072 0.000 2.553 81 Y HA 0.616 5.166 4.550 -0.001 0.000 0.347 81 Y C -0.446 175.424 175.900 -0.050 0.000 1.019 81 Y CA -1.047 57.034 58.100 -0.032 0.000 1.032 81 Y CB 1.018 39.487 38.460 0.016 0.000 1.284 81 Y HN 0.467 nan 8.280 nan 0.000 0.466 82 I N 3.581 124.220 120.570 0.114 0.000 2.328 82 I HA 0.247 4.417 4.170 -0.001 0.000 0.287 82 I C -1.179 174.963 176.117 0.043 0.000 1.012 82 I CA -0.510 60.809 61.300 0.033 0.000 1.195 82 I CB 0.736 38.711 38.000 -0.043 0.000 1.350 82 I HN 0.311 nan 8.210 nan 0.000 0.464 83 L N 6.202 127.447 121.223 0.037 0.000 2.312 83 L HA 0.573 4.912 4.340 -0.001 0.000 0.281 83 L C 0.307 177.178 176.870 0.002 0.000 1.070 83 L CA 0.336 55.191 54.840 0.024 0.000 0.805 83 L CB 1.512 43.582 42.059 0.020 0.000 1.174 83 L HN 0.534 nan 8.230 nan 0.000 0.434 84 T N 1.647 116.214 114.554 0.023 0.000 2.843 84 T HA 0.449 4.798 4.350 -0.001 0.000 0.302 84 T C -0.924 173.794 174.700 0.029 0.000 1.232 84 T CA -0.715 61.385 62.100 0.001 0.000 1.009 84 T CB 1.330 70.177 68.868 -0.035 0.000 1.254 84 T HN 0.671 nan 8.240 nan 0.000 0.504 85 Q N 1.192 120.983 119.800 -0.014 0.000 2.396 85 Q HA 0.567 4.907 4.340 -0.001 0.000 0.221 85 Q C 0.510 176.408 176.000 -0.170 0.000 1.025 85 Q CA -0.731 55.061 55.803 -0.019 0.000 0.946 85 Q CB 0.174 28.909 28.738 -0.005 0.000 1.224 85 Q HN 0.764 nan 8.270 nan 0.000 0.539 86 G N 1.662 110.351 108.800 -0.186 0.000 2.378 86 G HA2 0.325 4.285 3.960 -0.001 0.000 0.255 86 G HA3 0.325 4.285 3.960 -0.001 0.000 0.255 86 G C -2.391 172.275 174.900 -0.391 0.000 1.270 86 G CA -1.187 43.649 45.100 -0.439 0.000 0.876 86 G HN 0.488 nan 8.290 nan 0.000 0.521 87 P HA -0.008 nan 4.420 nan 0.000 0.261 87 P C 0.224 177.392 177.300 -0.221 0.000 1.173 87 P CA 0.291 63.121 63.100 -0.450 0.000 0.760 87 P CB 0.532 31.777 31.700 -0.759 0.000 0.783 88 L N 6.535 127.669 121.223 -0.148 0.000 2.468 88 L HA 0.259 4.598 4.340 -0.001 0.000 0.254 88 L C -1.004 175.828 176.870 -0.064 0.000 1.171 88 L CA -1.854 52.931 54.840 -0.091 0.000 0.809 88 L CB 0.258 42.276 42.059 -0.069 0.000 1.155 88 L HN 0.270 nan 8.230 nan 0.000 0.473 89 P HA -0.096 nan 4.420 nan 0.000 0.220 89 P C 0.486 177.776 177.300 -0.016 0.000 1.148 89 P CA 1.084 64.177 63.100 -0.011 0.000 0.803 89 P CB -0.054 31.641 31.700 -0.008 0.000 0.782 90 N N -1.091 117.589 118.700 -0.034 0.000 2.463 90 N HA -0.032 4.708 4.740 -0.001 0.000 0.181 90 N C 1.001 176.410 175.510 -0.169 0.000 1.078 90 N CA 1.230 54.248 53.050 -0.053 0.000 0.902 90 N CB -1.182 37.304 38.487 -0.001 0.000 0.970 90 N HN 0.233 nan 8.380 nan 0.000 0.451 91 T N -4.081 110.382 114.554 -0.152 0.000 3.132 91 T HA 0.241 4.591 4.350 -0.001 0.000 0.274 91 T C 1.425 175.996 174.700 -0.214 0.000 1.011 91 T CA -0.382 61.595 62.100 -0.205 0.000 0.899 91 T CB -0.920 67.962 68.868 0.023 0.000 1.089 91 T HN 0.099 nan 8.240 nan 0.000 0.543 92 C N 1.325 120.509 119.300 -0.193 0.000 2.440 92 C HA 0.207 4.667 4.460 -0.001 0.000 0.278 92 C C 3.037 177.813 174.990 -0.357 0.000 1.295 92 C CA 0.858 59.747 59.018 -0.215 0.000 1.738 92 C CB -1.283 26.474 27.740 0.028 0.000 1.987 92 C HN 0.777 nan 8.230 nan 0.000 0.492 93 G N -0.448 108.165 108.800 -0.312 0.000 2.402 93 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.216 93 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.216 93 G C 1.119 175.979 174.900 -0.067 0.000 1.162 93 G CA 0.777 45.734 45.100 -0.239 0.000 0.777 93 G HN 0.729 nan 8.290 nan 0.000 0.539 94 H N -1.085 117.959 119.070 -0.044 0.000 2.321 94 H HA -0.062 4.494 4.556 -0.001 0.000 0.300 94 H C 2.228 177.491 175.328 -0.108 0.000 1.087 94 H CA 1.122 57.137 56.048 -0.054 0.000 1.319 94 H CB -0.188 29.542 29.762 -0.052 0.000 1.379 94 H HN 0.365 nan 8.280 nan 0.000 0.501 95 F N 0.532 120.353 119.950 -0.215 0.000 2.065 95 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 95 F C 1.607 177.130 175.800 -0.463 0.000 1.112 95 F CA 1.547 59.279 58.000 -0.447 0.000 1.212 95 F CB -0.386 38.178 39.000 -0.726 0.000 0.975 95 F HN 0.122 nan 8.300 nan 0.000 0.476 96 W N 0.720 121.994 121.300 -0.043 0.000 2.519 96 W HA -0.029 4.631 4.660 -0.001 0.000 0.266 96 W C 2.483 178.981 176.519 -0.035 0.000 1.253 96 W CA 0.879 58.185 57.345 -0.066 0.000 1.274 96 W CB -0.381 29.024 29.460 -0.092 0.000 1.114 96 W HN 0.145 nan 8.180 nan 0.000 0.596 97 E N 0.783 121.062 120.200 0.132 0.000 2.077 97 E HA -0.278 4.071 4.350 -0.001 0.000 0.193 97 E C 2.133 178.763 176.600 0.050 0.000 0.989 97 E CA 1.467 57.936 56.400 0.115 0.000 0.800 97 E CB -0.306 29.439 29.700 0.075 0.000 0.746 97 E HN 0.276 nan 8.360 nan 0.000 0.452 98 M N 0.283 119.826 119.600 -0.096 0.000 2.080 98 M HA -0.173 4.307 4.480 -0.001 0.000 0.260 98 M C 2.184 178.378 176.300 -0.177 0.000 1.068 98 M CA 1.378 56.563 55.300 -0.191 0.000 1.109 98 M CB -0.005 32.408 32.600 -0.312 0.000 1.342 98 M HN 0.074 nan 8.290 nan 0.000 0.405 99 V N -0.023 119.764 119.914 -0.212 0.000 2.332 99 V HA -0.328 3.792 4.120 -0.001 0.000 0.248 99 V C 2.073 178.192 176.094 0.042 0.000 1.055 99 V CA 2.153 64.395 62.300 -0.097 0.000 1.038 99 V CB -0.960 30.885 31.823 0.035 0.000 0.651 99 V HN 0.764 nan 8.190 nan 0.000 0.450 100 W N 1.012 122.310 121.300 -0.002 0.000 2.379 100 W HA -0.130 4.529 4.660 -0.000 0.000 0.307 100 W C 2.221 178.704 176.519 -0.060 0.000 1.200 100 W CA 1.890 59.238 57.345 0.005 0.000 1.297 100 W CB -0.064 29.414 29.460 0.030 0.000 1.140 100 W HN 0.351 nan 8.180 nan 0.000 0.507 101 E N -0.323 119.895 120.200 0.030 0.000 2.158 101 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 101 E C 1.961 178.446 176.600 -0.192 0.000 0.982 101 E CA 0.727 57.037 56.400 -0.149 0.000 0.823 101 E CB -0.139 29.274 29.700 -0.479 0.000 0.766 101 E HN 0.115 nan 8.360 nan 0.000 0.468 102 Q N 0.491 120.193 119.800 -0.163 0.000 2.444 102 Q HA 0.026 4.365 4.340 -0.001 0.000 0.206 102 Q C -0.108 175.820 176.000 -0.120 0.000 0.948 102 Q CA 0.302 56.033 55.803 -0.120 0.000 0.946 102 Q CB 0.151 28.818 28.738 -0.119 0.000 1.027 102 Q HN 0.178 nan 8.270 nan 0.000 0.513 103 K N 0.349 120.640 120.400 -0.181 0.000 3.035 103 K HA -0.122 4.197 4.320 -0.001 0.000 0.262 103 K C -0.517 176.013 176.600 -0.117 0.000 1.024 103 K CA 0.349 56.518 56.287 -0.196 0.000 0.748 103 K CB -1.805 30.608 32.500 -0.145 0.000 1.247 103 K HN 0.066 nan 8.250 nan 0.000 0.482 104 S N 0.219 115.854 115.700 -0.109 0.000 2.576 104 S HA 0.146 4.616 4.470 -0.001 0.000 0.276 104 S C 1.284 175.831 174.600 -0.089 0.000 1.339 104 S CA -0.737 57.419 58.200 -0.074 0.000 1.039 104 S CB 1.621 64.778 63.200 -0.070 0.000 0.902 104 S HN 0.289 nan 8.310 nan 0.000 0.516 105 R N 1.178 121.600 120.500 -0.130 0.000 2.167 105 R HA 0.156 4.496 4.340 -0.001 0.000 0.201 105 R C 0.771 177.046 176.300 -0.041 0.000 1.024 105 R CA 0.382 56.346 56.100 -0.227 0.000 1.053 105 R CB -0.008 29.921 30.300 -0.619 0.000 0.987 105 R HN 0.718 nan 8.270 nan 0.000 0.493 106 G N 0.373 109.194 108.800 0.034 0.000 2.482 106 G HA2 0.493 4.452 3.960 -0.001 0.000 0.317 106 G HA3 0.493 4.452 3.960 -0.001 0.000 0.317 106 G C -1.461 173.531 174.900 0.152 0.000 1.241 106 G CA -0.366 44.831 45.100 0.162 0.000 0.967 106 G HN -0.025 nan 8.290 nan 0.000 0.482 107 V N 1.455 121.500 119.914 0.218 0.000 2.417 107 V HA 0.403 4.523 4.120 -0.001 0.000 0.291 107 V C -0.241 175.885 176.094 0.053 0.000 1.024 107 V CA -0.607 61.805 62.300 0.186 0.000 0.861 107 V CB 1.622 33.699 31.823 0.423 0.000 0.985 107 V HN 0.520 nan 8.190 nan 0.000 0.436 108 V N 6.636 126.512 119.914 -0.063 0.000 2.347 108 V HA 0.487 4.606 4.120 -0.001 0.000 0.280 108 V C -0.079 175.794 176.094 -0.369 0.000 1.021 108 V CA -0.329 61.850 62.300 -0.201 0.000 0.847 108 V CB 1.331 32.883 31.823 -0.452 0.000 0.990 108 V HN 0.917 nan 8.190 nan 0.000 0.444 109 M N 6.330 125.677 119.600 -0.422 0.000 2.243 109 M HA 0.572 5.051 4.480 -0.001 0.000 0.324 109 M C -0.919 175.185 176.300 -0.327 0.000 1.031 109 M CA -0.318 54.578 55.300 -0.674 0.000 0.949 109 M CB 1.372 33.545 32.600 -0.711 0.000 1.615 109 M HN 0.537 nan 8.290 nan 0.000 0.430 110 L N 5.188 126.241 121.223 -0.283 0.000 3.168 110 L HA 0.361 4.701 4.340 -0.001 0.000 0.277 110 L C -0.102 176.759 176.870 -0.015 0.000 1.245 110 L CA -0.384 54.406 54.840 -0.082 0.000 1.035 110 L CB -0.376 41.585 42.059 -0.163 0.000 1.399 110 L HN 0.758 nan 8.230 nan 0.000 0.580 111 N N -0.673 118.051 118.700 0.040 0.000 2.321 111 N HA 0.447 5.187 4.740 -0.001 0.000 0.290 111 N C -0.806 174.879 175.510 0.292 0.000 1.212 111 N CA -0.861 52.260 53.050 0.117 0.000 0.767 111 N CB 1.858 40.394 38.487 0.083 0.000 1.494 111 N HN -0.035 nan 8.380 nan 0.000 0.479 112 R N 0.078 120.726 120.500 0.246 0.000 2.528 112 R HA 0.308 4.648 4.340 -0.001 0.000 0.271 112 R C 1.190 177.630 176.300 0.234 0.000 1.056 112 R CA -0.714 55.554 56.100 0.281 0.000 1.117 112 R CB 1.350 31.735 30.300 0.141 0.000 1.085 112 R HN 0.373 nan 8.270 nan 0.000 0.530 113 V N 1.465 121.526 119.914 0.245 0.000 2.626 113 V HA -0.099 4.021 4.120 -0.001 0.000 0.252 113 V C 0.826 176.980 176.094 0.101 0.000 1.067 113 V CA 1.399 63.807 62.300 0.179 0.000 1.081 113 V CB -0.204 31.698 31.823 0.132 0.000 0.686 113 V HN 0.607 nan 8.190 nan 0.000 0.468 114 M N 0.162 119.811 119.600 0.083 0.000 2.253 114 M HA 0.454 4.934 4.480 -0.001 0.000 0.314 114 M C -1.244 175.081 176.300 0.042 0.000 1.019 114 M CA -0.129 55.200 55.300 0.049 0.000 0.932 114 M CB 1.762 34.380 32.600 0.031 0.000 1.606 114 M HN 0.093 nan 8.290 nan 0.000 0.430 115 E N 3.936 124.150 120.200 0.024 0.000 2.314 115 E HA 0.345 4.695 4.350 -0.001 0.000 0.272 115 E C -0.944 175.633 176.600 -0.038 0.000 0.884 115 E CA -0.813 55.581 56.400 -0.010 0.000 0.753 115 E CB 1.947 31.636 29.700 -0.018 0.000 1.213 115 E HN 0.699 nan 8.360 nan 0.000 0.432 116 K N 0.782 121.142 120.400 -0.066 0.000 3.016 116 K HA -0.288 4.032 4.320 -0.001 0.000 0.262 116 K C 0.694 177.298 176.600 0.006 0.000 1.043 116 K CA 0.637 56.891 56.287 -0.055 0.000 0.761 116 K CB -1.567 30.851 32.500 -0.136 0.000 1.230 116 K HN 1.113 nan 8.250 nan 0.000 0.485 117 G N -0.791 108.017 108.800 0.013 0.000 2.189 117 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.267 117 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.267 117 G C 0.070 174.982 174.900 0.019 0.000 0.975 117 G CA 0.756 45.869 45.100 0.021 0.000 0.644 117 G HN 0.539 nan 8.290 nan 0.000 0.537 118 S N -0.116 115.595 115.700 0.018 0.000 2.664 118 S HA 0.793 5.263 4.470 -0.001 0.000 0.304 118 S C -0.371 174.242 174.600 0.021 0.000 1.099 118 S CA -1.045 57.167 58.200 0.020 0.000 1.003 118 S CB 2.195 65.411 63.200 0.026 0.000 1.092 118 S HN 0.280 nan 8.310 nan 0.000 0.525 119 L N 2.434 123.668 121.223 0.018 0.000 2.361 119 L HA 0.352 4.691 4.340 -0.001 0.000 0.278 119 L C 1.095 177.981 176.870 0.026 0.000 1.113 119 L CA 0.350 55.201 54.840 0.019 0.000 0.849 119 L CB 0.160 42.222 42.059 0.005 0.000 1.155 119 L HN 0.621 nan 8.230 nan 0.000 0.452 120 K N 1.585 122.013 120.400 0.046 0.000 2.358 120 K HA 0.260 4.580 4.320 -0.001 0.000 0.197 120 K C -0.278 176.355 176.600 0.056 0.000 1.025 120 K CA 0.197 56.522 56.287 0.063 0.000 1.104 120 K CB 0.115 32.663 32.500 0.081 0.000 0.855 120 K HN 0.612 nan 8.250 nan 0.000 0.531 121 C N -0.890 118.437 119.300 0.045 0.000 3.099 121 C HA 0.619 5.078 4.460 -0.001 0.000 0.357 121 C C -1.068 173.954 174.990 0.054 0.000 1.171 121 C CA -0.969 58.078 59.018 0.048 0.000 1.129 121 C CB 0.487 28.316 27.740 0.148 0.000 1.420 121 C HN 0.393 nan 8.230 nan 0.000 0.510 122 A N 2.572 125.419 122.820 0.046 0.000 2.304 122 A HA 0.604 4.924 4.320 -0.001 0.000 0.271 122 A C -0.001 177.632 177.584 0.081 0.000 1.091 122 A CA 0.011 52.075 52.037 0.046 0.000 0.812 122 A CB 0.370 19.390 19.000 0.034 0.000 1.056 122 A HN 1.107 nan 8.150 nan 0.000 0.489 123 Q N 1.072 120.842 119.800 -0.049 0.000 2.513 123 Q HA 0.211 4.550 4.340 -0.001 0.000 0.227 123 Q C -0.276 175.634 176.000 -0.150 0.000 1.257 123 Q CA 0.420 56.056 55.803 -0.280 0.000 0.915 123 Q CB -0.627 27.897 28.738 -0.357 0.000 1.507 123 Q HN 0.701 nan 8.270 nan 0.000 0.543 124 Y N 1.376 121.707 120.300 0.051 0.000 2.490 124 Y HA 0.327 4.877 4.550 -0.001 0.000 0.281 124 Y C -0.621 175.615 175.900 0.561 0.000 1.174 124 Y CA -1.169 57.084 58.100 0.256 0.000 1.295 124 Y CB -0.359 38.117 38.460 0.027 0.000 1.062 124 Y HN 0.417 nan 8.280 nan 0.000 0.522 125 W N 0.351 121.615 121.300 -0.060 0.000 3.032 125 W HA 0.756 5.415 4.660 -0.000 0.000 0.335 125 W C -3.276 173.193 176.519 -0.084 0.000 1.154 125 W CA -3.225 54.096 57.345 -0.040 0.000 1.204 125 W CB 0.960 30.256 29.460 -0.274 0.000 1.416 125 W HN -0.326 nan 8.180 nan 0.000 0.521 126 P HA 0.049 nan 4.420 nan 0.000 0.276 126 P C -0.045 177.184 177.300 -0.119 0.000 1.235 126 P CA 0.308 63.329 63.100 -0.133 0.000 0.772 126 P CB 1.586 33.254 31.700 -0.055 0.000 0.871 127 Q N 1.481 121.167 119.800 -0.190 0.000 2.354 127 Q HA 0.050 4.390 4.340 -0.001 0.000 0.203 127 Q C 0.194 176.171 176.000 -0.037 0.000 0.933 127 Q CA 0.967 56.703 55.803 -0.113 0.000 0.901 127 Q CB 0.223 28.861 28.738 -0.166 0.000 1.007 127 Q HN 0.532 nan 8.270 nan 0.000 0.495 128 K N 0.316 120.686 120.400 -0.049 0.000 2.378 128 K HA 0.192 4.511 4.320 -0.001 0.000 0.252 128 K C -0.107 176.476 176.600 -0.028 0.000 0.931 128 K CA -0.345 55.922 56.287 -0.033 0.000 0.794 128 K CB 1.879 34.352 32.500 -0.044 0.000 1.181 128 K HN -0.188 nan 8.250 nan 0.000 0.425 129 E N 1.455 121.645 120.200 -0.018 0.000 2.114 129 E HA -0.255 4.094 4.350 -0.001 0.000 0.199 129 E C 0.857 177.439 176.600 -0.029 0.000 1.008 129 E CA 1.864 58.253 56.400 -0.018 0.000 0.810 129 E CB 0.080 29.772 29.700 -0.013 0.000 0.739 129 E HN 0.517 nan 8.360 nan 0.000 0.456 130 E N 0.319 120.500 120.200 -0.032 0.000 2.204 130 E HA -0.063 4.287 4.350 -0.001 0.000 0.194 130 E C 0.120 176.691 176.600 -0.048 0.000 0.989 130 E CA 0.876 57.254 56.400 -0.037 0.000 0.824 130 E CB 0.092 29.771 29.700 -0.035 0.000 0.756 130 E HN 0.026 nan 8.360 nan 0.000 0.477 131 K N 2.428 122.794 120.400 -0.057 0.000 2.423 131 K HA 0.095 4.414 4.320 -0.001 0.000 0.234 131 K C -0.412 176.135 176.600 -0.088 0.000 1.051 131 K CA -0.325 55.918 56.287 -0.073 0.000 1.021 131 K CB 0.807 33.261 32.500 -0.077 0.000 1.474 131 K HN 0.123 nan 8.250 nan 0.000 0.474 132 E N 4.051 124.195 120.200 -0.093 0.000 2.319 132 E HA 0.230 4.580 4.350 -0.001 0.000 0.268 132 E C -0.375 176.126 176.600 -0.165 0.000 1.050 132 E CA -0.360 55.973 56.400 -0.111 0.000 0.878 132 E CB 1.071 30.714 29.700 -0.096 0.000 1.066 132 E HN 0.273 nan 8.360 nan 0.000 0.406 133 M N 1.952 121.420 119.600 -0.219 0.000 2.314 133 M HA 0.462 4.941 4.480 -0.001 0.000 0.342 133 M C 0.025 176.015 176.300 -0.517 0.000 1.171 133 M CA -0.582 54.480 55.300 -0.397 0.000 1.098 133 M CB 1.131 33.445 32.600 -0.475 0.000 1.559 133 M HN 0.370 nan 8.290 nan 0.000 0.459 134 I N 2.273 122.477 120.570 -0.610 0.000 2.466 134 I HA 0.347 4.516 4.170 -0.001 0.000 0.289 134 I C -1.416 174.322 176.117 -0.632 0.000 1.026 134 I CA -0.528 60.465 61.300 -0.513 0.000 1.078 134 I CB 1.803 39.658 38.000 -0.242 0.000 1.249 134 I HN 0.562 nan 8.210 nan 0.000 0.429 135 F N 4.868 124.817 119.950 -0.001 0.000 2.303 135 F HA 0.321 4.848 4.527 -0.000 0.000 0.368 135 F C 1.453 177.256 175.800 0.004 0.000 1.105 135 F CA -0.501 57.512 58.000 0.022 0.000 1.153 135 F CB 0.479 39.526 39.000 0.078 0.000 1.362 135 F HN 0.498 nan 8.300 nan 0.000 0.511 136 E N 1.369 121.623 120.200 0.090 0.000 2.106 136 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 136 E C 1.700 178.343 176.600 0.072 0.000 0.984 136 E CA 1.423 57.852 56.400 0.049 0.000 0.806 136 E CB 0.032 29.741 29.700 0.015 0.000 0.750 136 E HN 0.671 nan 8.360 nan 0.000 0.458 137 D N 0.082 120.540 120.400 0.097 0.000 2.221 137 D HA -0.148 4.492 4.640 -0.001 0.000 0.204 137 D C 1.610 177.973 176.300 0.105 0.000 0.982 137 D CA 1.706 55.763 54.000 0.095 0.000 0.857 137 D CB -0.354 40.504 40.800 0.096 0.000 0.934 137 D HN 0.237 nan 8.370 nan 0.000 0.475 138 T N -3.849 110.778 114.554 0.121 0.000 3.091 138 T HA 0.115 4.465 4.350 -0.001 0.000 0.277 138 T C 0.512 175.241 174.700 0.049 0.000 0.996 138 T CA -0.415 61.743 62.100 0.097 0.000 0.897 138 T CB -0.511 68.430 68.868 0.121 0.000 1.109 138 T HN 0.152 nan 8.240 nan 0.000 0.534 139 N N 1.148 119.879 118.700 0.053 0.000 2.688 139 N HA -0.123 4.617 4.740 -0.001 0.000 0.258 139 N C -1.097 174.392 175.510 -0.034 0.000 1.016 139 N CA 0.303 53.353 53.050 -0.000 0.000 0.747 139 N CB -0.892 37.575 38.487 -0.034 0.000 0.895 139 N HN 0.575 nan 8.380 nan 0.000 0.543 140 L N 0.698 121.958 121.223 0.062 0.000 2.362 140 L HA 0.469 4.809 4.340 -0.001 0.000 0.271 140 L C 0.115 177.039 176.870 0.090 0.000 1.002 140 L CA -0.705 54.178 54.840 0.072 0.000 0.818 140 L CB 2.090 44.258 42.059 0.182 0.000 1.298 140 L HN 0.029 nan 8.230 nan 0.000 0.420 141 K N 2.421 122.820 120.400 -0.001 0.000 2.221 141 K HA 0.671 4.991 4.320 -0.001 0.000 0.258 141 K C -1.642 174.923 176.600 -0.058 0.000 0.944 141 K CA -0.638 55.612 56.287 -0.061 0.000 0.823 141 K CB 1.657 34.113 32.500 -0.072 0.000 1.113 141 K HN 0.354 nan 8.250 nan 0.000 0.431 142 L N 3.298 124.459 121.223 -0.104 0.000 2.376 142 L HA 0.496 4.836 4.340 -0.001 0.000 0.275 142 L C -1.401 175.402 176.870 -0.112 0.000 0.987 142 L CA 0.134 54.889 54.840 -0.140 0.000 0.828 142 L CB 1.961 43.929 42.059 -0.153 0.000 1.249 142 L HN 0.687 nan 8.230 nan 0.000 0.409 143 T N 5.197 119.698 114.554 -0.088 0.000 2.841 143 T HA 0.475 4.825 4.350 -0.001 0.000 0.283 143 T C -0.785 173.897 174.700 -0.030 0.000 1.000 143 T CA -0.418 61.649 62.100 -0.055 0.000 0.977 143 T CB 1.552 70.393 68.868 -0.045 0.000 0.979 143 T HN 0.515 nan 8.240 nan 0.000 0.446 144 L N 4.715 125.933 121.223 -0.008 0.000 2.315 144 L HA 0.337 4.676 4.340 -0.001 0.000 0.283 144 L C 0.584 177.457 176.870 0.006 0.000 1.089 144 L CA 0.039 54.891 54.840 0.020 0.000 0.833 144 L CB -0.196 41.891 42.059 0.046 0.000 1.170 144 L HN 0.612 nan 8.230 nan 0.000 0.442 145 I N 2.483 123.056 120.570 0.004 0.000 2.731 145 I HA 0.164 4.334 4.170 -0.001 0.000 0.260 145 I C 0.847 176.965 176.117 0.002 0.000 1.138 145 I CA 0.997 62.297 61.300 0.000 0.000 1.461 145 I CB -0.749 37.250 38.000 -0.001 0.000 1.128 145 I HN 0.794 nan 8.210 nan 0.000 0.438 146 S N 0.087 115.790 115.700 0.005 0.000 2.627 146 S HA 0.517 4.987 4.470 -0.001 0.000 0.268 146 S C -1.133 173.470 174.600 0.004 0.000 1.130 146 S CA -0.738 57.463 58.200 0.003 0.000 0.819 146 S CB 2.815 66.013 63.200 -0.003 0.000 1.100 146 S HN 0.218 nan 8.310 nan 0.000 0.465 147 E N 0.152 120.352 120.200 0.000 0.000 2.481 147 E HA 0.384 4.734 4.350 -0.001 0.000 0.301 147 E C -2.610 173.980 176.600 -0.017 0.000 0.948 147 E CA -0.268 56.134 56.400 0.004 0.000 0.804 147 E CB 1.666 31.385 29.700 0.032 0.000 1.265 147 E HN 0.641 nan 8.360 nan 0.000 0.406 148 D N 5.174 125.551 120.400 -0.038 0.000 2.402 148 D HA 0.345 4.985 4.640 -0.001 0.000 0.252 148 D C -0.982 175.235 176.300 -0.138 0.000 1.294 148 D CA -0.293 53.666 54.000 -0.069 0.000 0.948 148 D CB 0.633 41.401 40.800 -0.052 0.000 1.202 148 D HN 0.386 nan 8.370 nan 0.000 0.561 149 I N 3.079 123.566 120.570 -0.138 0.000 2.428 149 I HA 0.428 4.598 4.170 -0.001 0.000 0.296 149 I C 0.538 176.504 176.117 -0.252 0.000 0.985 149 I CA -0.597 60.592 61.300 -0.185 0.000 1.260 149 I CB 1.200 39.136 38.000 -0.107 0.000 1.389 149 I HN 0.108 nan 8.210 nan 0.000 0.484 150 K N 2.687 122.873 120.400 -0.356 0.000 2.555 150 K HA 0.301 4.621 4.320 -0.001 0.000 0.279 150 K C 0.653 177.084 176.600 -0.281 0.000 0.986 150 K CA -0.620 55.439 56.287 -0.380 0.000 0.880 150 K CB 1.919 33.982 32.500 -0.728 0.000 1.474 150 K HN 0.633 nan 8.250 nan 0.000 0.433 151 S N 0.509 116.148 115.700 -0.102 0.000 2.406 151 S HA -0.296 4.174 4.470 -0.001 0.000 0.242 151 S C 1.764 176.405 174.600 0.068 0.000 1.079 151 S CA 2.410 60.647 58.200 0.063 0.000 1.133 151 S CB -0.756 62.600 63.200 0.260 0.000 1.005 151 S HN 0.734 nan 8.310 nan 0.000 0.443 152 Y N 0.208 120.485 120.300 -0.038 0.000 2.430 152 Y HA 0.608 5.158 4.550 -0.001 0.000 0.248 152 Y C 0.391 176.226 175.900 -0.107 0.000 1.108 152 Y CA -1.635 56.424 58.100 -0.068 0.000 1.264 152 Y CB -0.293 38.225 38.460 0.097 0.000 1.172 152 Y HN 0.489 nan 8.280 nan 0.000 0.520 153 Y N -1.948 118.083 120.300 -0.449 0.000 2.713 153 Y HA 0.784 5.334 4.550 -0.000 0.000 0.335 153 Y C -1.443 174.345 175.900 -0.187 0.000 1.222 153 Y CA -1.904 56.020 58.100 -0.292 0.000 1.061 153 Y CB 1.154 39.595 38.460 -0.030 0.000 1.314 153 Y HN -0.169 nan 8.280 nan 0.000 0.453 154 T N 2.201 116.736 114.554 -0.032 0.000 2.893 154 T HA 0.667 5.017 4.350 -0.001 0.000 0.293 154 T C -1.340 173.465 174.700 0.176 0.000 1.027 154 T CA -0.671 61.390 62.100 -0.065 0.000 0.988 154 T CB 1.729 70.569 68.868 -0.047 0.000 1.043 154 T HN 0.645 nan 8.240 nan 0.000 0.461 155 V N 3.462 123.411 119.914 0.058 0.000 2.581 155 V HA 0.655 4.775 4.120 -0.001 0.000 0.303 155 V C -0.168 175.867 176.094 -0.098 0.000 1.041 155 V CA -1.070 61.183 62.300 -0.078 0.000 0.907 155 V CB 1.780 33.526 31.823 -0.128 0.000 0.994 155 V HN 0.742 nan 8.190 nan 0.000 0.442 156 R N 2.536 122.953 120.500 -0.139 0.000 2.621 156 R HA 0.553 4.893 4.340 -0.001 0.000 0.292 156 R C -1.077 175.173 176.300 -0.085 0.000 0.969 156 R CA -0.783 55.281 56.100 -0.060 0.000 0.887 156 R CB 2.356 32.654 30.300 -0.003 0.000 1.180 156 R HN 0.677 nan 8.270 nan 0.000 0.450 157 Q N 2.427 122.199 119.800 -0.048 0.000 2.274 157 Q HA 0.438 4.778 4.340 -0.001 0.000 0.256 157 Q C -0.766 175.228 176.000 -0.009 0.000 0.927 157 Q CA -0.154 55.629 55.803 -0.032 0.000 0.939 157 Q CB 1.345 30.070 28.738 -0.020 0.000 1.201 157 Q HN 0.331 nan 8.270 nan 0.000 0.426 158 L N 1.646 122.867 121.223 -0.004 0.000 2.370 158 L HA 0.525 4.865 4.340 -0.001 0.000 0.266 158 L C -0.527 176.331 176.870 -0.019 0.000 1.002 158 L CA -0.715 54.116 54.840 -0.014 0.000 0.818 158 L CB 2.312 44.356 42.059 -0.025 0.000 1.325 158 L HN 0.577 nan 8.230 nan 0.000 0.418 159 E N 2.133 122.313 120.200 -0.033 0.000 2.171 159 E HA 0.451 4.801 4.350 -0.001 0.000 0.271 159 E C -1.719 174.861 176.600 -0.034 0.000 0.916 159 E CA -0.842 55.551 56.400 -0.012 0.000 0.774 159 E CB 2.225 31.925 29.700 -0.001 0.000 1.128 159 E HN 0.314 nan 8.360 nan 0.000 0.403 160 L N 4.502 125.744 121.223 0.032 0.000 2.318 160 L HA 0.345 4.685 4.340 -0.001 0.000 0.277 160 L C -0.793 176.180 176.870 0.172 0.000 1.008 160 L CA -0.243 54.637 54.840 0.066 0.000 0.846 160 L CB 1.415 43.571 42.059 0.162 0.000 1.220 160 L HN 0.571 nan 8.230 nan 0.000 0.423 161 E N 3.357 123.586 120.200 0.048 0.000 2.197 161 E HA 0.181 4.531 4.350 -0.001 0.000 0.281 161 E C -0.576 175.903 176.600 -0.201 0.000 0.995 161 E CA -0.623 55.771 56.400 -0.009 0.000 0.808 161 E CB 0.836 30.520 29.700 -0.027 0.000 1.093 161 E HN 0.562 nan 8.360 nan 0.000 0.394 162 N N 5.175 123.583 118.700 -0.486 0.000 2.402 162 N HA -0.002 4.737 4.740 -0.001 0.000 0.252 162 N C 0.444 175.773 175.510 -0.302 0.000 1.118 162 N CA -0.155 52.496 53.050 -0.665 0.000 0.945 162 N CB 0.709 38.472 38.487 -1.208 0.000 1.147 162 N HN 0.541 nan 8.380 nan 0.000 0.495 163 L N 3.208 124.307 121.223 -0.206 0.000 2.141 163 L HA -0.056 4.284 4.340 -0.001 0.000 0.209 163 L C 2.095 178.909 176.870 -0.093 0.000 1.094 163 L CA 1.316 56.087 54.840 -0.115 0.000 0.763 163 L CB -1.325 40.685 42.059 -0.082 0.000 0.908 163 L HN 0.553 nan 8.230 nan 0.000 0.437 164 T N -0.911 113.577 114.554 -0.111 0.000 2.699 164 T HA -0.189 4.160 4.350 -0.001 0.000 0.268 164 T C 1.560 176.228 174.700 -0.053 0.000 1.036 164 T CA 2.084 64.139 62.100 -0.075 0.000 1.147 164 T CB -0.264 68.555 68.868 -0.081 0.000 0.862 164 T HN 0.571 nan 8.240 nan 0.000 0.446 165 T N -1.905 112.607 114.554 -0.070 0.000 3.040 165 T HA 0.225 4.575 4.350 -0.001 0.000 0.266 165 T C 0.823 175.524 174.700 0.001 0.000 1.005 165 T CA -0.051 62.039 62.100 -0.017 0.000 0.906 165 T CB 0.122 68.999 68.868 0.015 0.000 1.082 165 T HN 0.397 nan 8.240 nan 0.000 0.531 166 Q N 0.263 120.047 119.800 -0.026 0.000 2.284 166 Q HA -0.196 4.144 4.340 -0.001 0.000 0.205 166 Q C -0.711 175.313 176.000 0.041 0.000 0.682 166 Q CA 1.483 57.284 55.803 -0.003 0.000 1.401 166 Q CB -1.836 26.907 28.738 0.007 0.000 1.643 166 Q HN 0.812 nan 8.270 nan 0.000 0.717 167 E N 1.477 121.730 120.200 0.088 0.000 2.366 167 E HA 0.379 4.729 4.350 -0.001 0.000 0.266 167 E C 0.519 177.269 176.600 0.250 0.000 1.051 167 E CA 0.552 57.073 56.400 0.203 0.000 0.884 167 E CB 0.763 30.675 29.700 0.353 0.000 1.006 167 E HN 0.262 nan 8.360 nan 0.000 0.417 168 T N 0.167 114.868 114.554 0.244 0.000 2.907 168 T HA 0.695 5.044 4.350 -0.001 0.000 0.290 168 T C -0.395 174.435 174.700 0.217 0.000 1.066 168 T CA -1.120 61.123 62.100 0.238 0.000 1.012 168 T CB 1.713 70.651 68.868 0.116 0.000 1.184 168 T HN 0.438 nan 8.240 nan 0.000 0.522 169 R N 0.099 120.709 120.500 0.184 0.000 2.643 169 R HA 0.356 4.695 4.340 -0.001 0.000 0.269 169 R C -1.557 174.779 176.300 0.059 0.000 1.037 169 R CA -0.688 55.462 56.100 0.084 0.000 0.894 169 R CB 2.326 32.637 30.300 0.019 0.000 1.238 169 R HN 0.922 nan 8.270 nan 0.000 0.459 170 E N 4.289 124.503 120.200 0.023 0.000 2.130 170 E HA 0.217 4.567 4.350 -0.001 0.000 0.284 170 E C -0.530 176.078 176.600 0.013 0.000 1.018 170 E CA -0.523 55.887 56.400 0.017 0.000 0.817 170 E CB 0.659 30.364 29.700 0.009 0.000 1.078 170 E HN 0.251 nan 8.360 nan 0.000 0.396 171 I N 5.417 126.012 120.570 0.043 0.000 2.392 171 I HA 0.252 4.422 4.170 -0.001 0.000 0.295 171 I C 0.013 176.173 176.117 0.071 0.000 0.985 171 I CA -0.881 60.473 61.300 0.089 0.000 1.221 171 I CB 1.004 39.130 38.000 0.210 0.000 1.366 171 I HN 0.661 nan 8.210 nan 0.000 0.467 172 L N 5.529 126.791 121.223 0.065 0.000 2.275 172 L HA 0.363 4.702 4.340 -0.001 0.000 0.288 172 L C 0.184 177.048 176.870 -0.009 0.000 1.046 172 L CA -0.411 54.400 54.840 -0.048 0.000 0.805 172 L CB 0.859 42.885 42.059 -0.055 0.000 1.193 172 L HN 0.513 nan 8.230 nan 0.000 0.426 173 H N 4.180 123.102 119.070 -0.247 0.000 2.581 173 H HA 0.311 4.866 4.556 -0.000 0.000 0.308 173 H C -1.446 173.712 175.328 -0.284 0.000 1.040 173 H CA -0.560 55.387 56.048 -0.168 0.000 1.231 173 H CB 0.932 30.555 29.762 -0.232 0.000 1.396 173 H HN 0.381 nan 8.280 nan 0.000 0.467 174 F N 4.474 124.300 119.950 -0.207 0.000 2.293 174 F HA 0.146 4.673 4.527 -0.000 0.000 0.370 174 F C 0.490 176.345 175.800 0.092 0.000 1.090 174 F CA -0.505 57.512 58.000 0.027 0.000 1.133 174 F CB 0.406 39.362 39.000 -0.072 0.000 1.360 174 F HN 0.574 nan 8.300 nan 0.000 0.489 175 H N 3.318 122.460 119.070 0.121 0.000 2.705 175 H HA 0.165 4.720 4.556 -0.001 0.000 0.291 175 H C -1.070 174.273 175.328 0.025 0.000 1.085 175 H CA -0.724 55.313 56.048 -0.018 0.000 1.357 175 H CB 0.605 30.337 29.762 -0.050 0.000 1.419 175 H HN 0.615 nan 8.280 nan 0.000 0.462 176 Y N 5.112 125.303 120.300 -0.181 0.000 2.452 176 Y HA 0.042 4.591 4.550 -0.000 0.000 0.348 176 Y C 0.957 176.814 175.900 -0.072 0.000 0.985 176 Y CA -0.158 57.648 58.100 -0.491 0.000 1.214 176 Y CB 0.817 38.704 38.460 -0.956 0.000 1.136 176 Y HN 0.725 nan 8.280 nan 0.000 0.523 177 T N -1.403 112.888 114.554 -0.438 0.000 3.086 177 T HA 0.000 4.350 4.350 -0.001 0.000 0.250 177 T C 0.963 175.500 174.700 -0.273 0.000 1.074 177 T CA 0.645 62.529 62.100 -0.359 0.000 0.988 177 T CB -0.195 68.415 68.868 -0.430 0.000 0.988 177 T HN 0.677 nan 8.240 nan 0.000 0.530 178 T N -3.313 110.967 114.554 -0.457 0.000 3.145 178 T HA 0.208 4.557 4.350 -0.001 0.000 0.281 178 T C 0.078 174.789 174.700 0.019 0.000 1.003 178 T CA -0.815 61.146 62.100 -0.232 0.000 0.901 178 T CB -0.252 68.468 68.868 -0.247 0.000 1.112 178 T HN 0.437 nan 8.240 nan 0.000 0.535 179 W N 4.886 126.226 121.300 0.067 0.000 2.308 179 W HA 0.289 4.948 4.660 -0.001 0.000 0.324 179 W C -2.471 174.055 176.519 0.011 0.000 1.387 179 W CA -1.894 55.545 57.345 0.158 0.000 1.250 179 W CB 0.788 30.368 29.460 0.201 0.000 1.257 179 W HN 0.140 nan 8.180 nan 0.000 0.554 180 P HA 0.006 nan 4.420 nan 0.000 0.274 180 P C 0.345 177.718 177.300 0.122 0.000 1.246 180 P CA 0.144 63.278 63.100 0.056 0.000 0.795 180 P CB 1.131 32.809 31.700 -0.037 0.000 1.006 181 D N -0.377 120.025 120.400 0.004 0.000 2.097 181 D HA -0.040 4.599 4.640 -0.001 0.000 0.195 181 D C 0.325 176.364 176.300 -0.434 0.000 0.989 181 D CA 1.546 55.408 54.000 -0.230 0.000 0.827 181 D CB -0.334 40.259 40.800 -0.345 0.000 0.966 181 D HN 0.328 nan 8.370 nan 0.000 0.456 182 F N -0.926 119.054 119.950 0.050 0.000 2.507 182 F HA 0.522 5.049 4.527 -0.001 0.000 0.327 182 F C 1.543 177.335 175.800 -0.012 0.000 1.068 182 F CA -0.451 57.564 58.000 0.025 0.000 0.965 182 F CB 1.405 40.405 39.000 0.001 0.000 1.192 182 F HN 0.108 nan 8.300 nan 0.000 0.476 183 G N 0.625 109.533 108.800 0.180 0.000 2.574 183 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.282 183 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.282 183 G C -0.769 174.065 174.900 -0.110 0.000 1.257 183 G CA -0.119 44.994 45.100 0.021 0.000 0.956 183 G HN 1.526 nan 8.290 nan 0.000 0.560 184 V N -3.054 116.645 119.914 -0.358 0.000 3.074 184 V HA 0.861 4.981 4.120 -0.001 0.000 0.314 184 V C -2.454 173.116 176.094 -0.872 0.000 1.117 184 V CA -1.635 60.135 62.300 -0.882 0.000 1.014 184 V CB 1.666 32.890 31.823 -0.998 0.000 1.057 184 V HN 0.836 nan 8.190 nan 0.000 0.438 185 P HA 0.197 nan 4.420 nan 0.000 0.266 185 P C 0.574 177.687 177.300 -0.311 0.000 1.195 185 P CA 0.271 62.987 63.100 -0.639 0.000 0.768 185 P CB 0.520 31.877 31.700 -0.571 0.000 0.838 186 E N 0.437 120.547 120.200 -0.150 0.000 2.058 186 E HA -0.120 4.230 4.350 -0.001 0.000 0.194 186 E C 0.674 177.286 176.600 0.020 0.000 0.997 186 E CA 1.259 57.625 56.400 -0.055 0.000 0.801 186 E CB 0.058 29.738 29.700 -0.034 0.000 0.746 186 E HN 0.544 nan 8.360 nan 0.000 0.450 187 S N -0.637 115.090 115.700 0.045 0.000 2.600 187 S HA 0.314 4.784 4.470 -0.001 0.000 0.300 187 S C -2.359 172.346 174.600 0.174 0.000 1.087 187 S CA -1.470 56.784 58.200 0.089 0.000 0.965 187 S CB 2.001 65.230 63.200 0.048 0.000 1.089 187 S HN -0.162 nan 8.310 nan 0.000 0.496 188 P HA 0.302 nan 4.420 nan 0.000 0.257 188 P C 0.898 178.246 177.300 0.080 0.000 1.325 188 P CA 0.009 63.150 63.100 0.067 0.000 0.850 188 P CB -0.002 31.506 31.700 -0.320 0.000 1.324 189 A N 1.051 123.912 122.820 0.068 0.000 1.872 189 A HA -0.102 4.218 4.320 -0.001 0.000 0.214 189 A C 2.316 179.886 177.584 -0.025 0.000 1.187 189 A CA 1.859 53.911 52.037 0.025 0.000 0.614 189 A CB -1.277 17.742 19.000 0.031 0.000 0.826 189 A HN 0.278 nan 8.150 nan 0.000 0.442 190 S N -0.502 115.203 115.700 0.008 0.000 2.382 190 S HA -0.178 4.292 4.470 -0.001 0.000 0.228 190 S C 1.732 176.515 174.600 0.304 0.000 1.027 190 S CA 1.465 59.661 58.200 -0.005 0.000 0.991 190 S CB -0.654 62.636 63.200 0.150 0.000 0.823 190 S HN 0.540 nan 8.310 nan 0.000 0.469 191 F N 2.460 122.501 119.950 0.152 0.000 2.113 191 F HA 0.049 4.575 4.527 -0.001 0.000 0.297 191 F C 1.937 177.722 175.800 -0.024 0.000 1.103 191 F CA 0.954 58.972 58.000 0.029 0.000 1.248 191 F CB -0.441 38.576 39.000 0.029 0.000 0.999 191 F HN 0.071 nan 8.300 nan 0.000 0.475 192 L N 0.055 121.199 121.223 -0.131 0.000 2.012 192 L HA -0.297 4.043 4.340 -0.001 0.000 0.210 192 L C 2.216 178.504 176.870 -0.969 0.000 1.073 192 L CA 2.016 56.491 54.840 -0.608 0.000 0.748 192 L CB -1.007 40.716 42.059 -0.561 0.000 0.891 192 L HN 0.224 nan 8.230 nan 0.000 0.431 193 N N -0.563 117.824 118.700 -0.522 0.000 2.094 193 N HA -0.274 4.466 4.740 -0.001 0.000 0.191 193 N C 1.748 177.188 175.510 -0.115 0.000 1.023 193 N CA 1.400 54.275 53.050 -0.292 0.000 0.857 193 N CB -0.109 38.320 38.487 -0.097 0.000 1.013 193 N HN 0.231 nan 8.380 nan 0.000 0.426 194 F N 0.897 120.743 119.950 -0.173 0.000 2.146 194 F HA -0.048 4.478 4.527 -0.000 0.000 0.298 194 F C 1.896 177.485 175.800 -0.352 0.000 1.096 194 F CA 0.700 58.547 58.000 -0.254 0.000 1.275 194 F CB -0.590 38.379 39.000 -0.051 0.000 1.008 194 F HN 0.062 nan 8.300 nan 0.000 0.480 195 L N 0.035 120.949 121.223 -0.515 0.000 2.079 195 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 195 L C 2.076 178.730 176.870 -0.359 0.000 1.081 195 L CA 1.943 56.459 54.840 -0.540 0.000 0.752 195 L CB -1.208 40.488 42.059 -0.606 0.000 0.896 195 L HN 0.261 nan 8.230 nan 0.000 0.433 196 F N -0.731 119.006 119.950 -0.355 0.000 2.206 196 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 196 F C 2.212 177.824 175.800 -0.314 0.000 1.090 196 F CA 0.076 57.896 58.000 -0.299 0.000 1.323 196 F CB -0.207 38.636 39.000 -0.261 0.000 1.028 196 F HN 0.001 nan 8.300 nan 0.000 0.492 197 K N 0.459 120.747 120.400 -0.188 0.000 2.211 197 K HA -0.077 4.243 4.320 -0.001 0.000 0.203 197 K C 1.959 178.242 176.600 -0.528 0.000 1.050 197 K CA 0.663 56.796 56.287 -0.256 0.000 0.945 197 K CB -0.650 31.674 32.500 -0.293 0.000 0.732 197 K HN 0.186 nan 8.250 nan 0.000 0.451 198 V N 0.851 120.282 119.914 -0.804 0.000 2.346 198 V HA -0.129 3.990 4.120 -0.001 0.000 0.244 198 V C 2.412 178.192 176.094 -0.525 0.000 1.037 198 V CA 1.154 62.794 62.300 -1.100 0.000 1.029 198 V CB -0.339 30.931 31.823 -0.922 0.000 0.663 198 V HN 0.259 nan 8.190 nan 0.000 0.454 199 R N 0.002 120.313 120.500 -0.316 0.000 2.134 199 R HA -0.283 4.056 4.340 -0.001 0.000 0.248 199 R C 2.275 178.497 176.300 -0.130 0.000 1.143 199 R CA 2.249 58.246 56.100 -0.171 0.000 0.957 199 R CB -0.344 29.888 30.300 -0.113 0.000 0.867 199 R HN 0.585 nan 8.270 nan 0.000 0.441 200 E N -0.118 120.007 120.200 -0.125 0.000 2.204 200 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 200 E C 1.902 178.495 176.600 -0.012 0.000 0.989 200 E CA 1.421 57.786 56.400 -0.057 0.000 0.824 200 E CB 0.090 29.774 29.700 -0.027 0.000 0.756 200 E HN 0.354 nan 8.360 nan 0.000 0.477 201 S N -1.134 114.556 115.700 -0.016 0.000 2.515 201 S HA 0.031 4.501 4.470 -0.001 0.000 0.231 201 S C 1.712 176.360 174.600 0.081 0.000 0.987 201 S CA 0.575 58.831 58.200 0.094 0.000 0.936 201 S CB 0.188 63.541 63.200 0.254 0.000 0.766 201 S HN 0.375 nan 8.310 nan 0.000 0.528 202 G N 0.373 109.196 108.800 0.038 0.000 2.157 202 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.248 202 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.248 202 G C 0.845 175.821 174.900 0.126 0.000 0.979 202 G CA 0.407 45.557 45.100 0.084 0.000 0.650 202 G HN 0.582 nan 8.290 nan 0.000 0.529 203 S N -0.462 115.262 115.700 0.040 0.000 2.522 203 S HA 0.202 4.672 4.470 -0.001 0.000 0.227 203 S C 1.952 176.564 174.600 0.019 0.000 0.986 203 S CA 0.998 59.212 58.200 0.024 0.000 0.929 203 S CB -0.037 63.181 63.200 0.030 0.000 0.769 203 S HN 0.502 nan 8.310 nan 0.000 0.529 204 L N 0.516 121.734 121.223 -0.009 0.000 2.640 204 L HA 0.251 4.591 4.340 -0.001 0.000 0.230 204 L C 0.334 177.165 176.870 -0.065 0.000 1.123 204 L CA -0.042 54.768 54.840 -0.051 0.000 0.900 204 L CB 0.271 42.288 42.059 -0.070 0.000 1.146 204 L HN 0.051 nan 8.230 nan 0.000 0.484 205 S N 0.824 116.520 115.700 -0.007 0.000 2.616 205 S HA 0.256 4.725 4.470 -0.001 0.000 0.277 205 S C -1.556 173.011 174.600 -0.055 0.000 1.234 205 S CA -0.891 57.285 58.200 -0.039 0.000 1.028 205 S CB 1.196 64.381 63.200 -0.026 0.000 0.988 205 S HN 0.004 nan 8.310 nan 0.000 0.522 206 P HA -0.019 nan 4.420 nan 0.000 0.245 206 P C 1.013 178.226 177.300 -0.145 0.000 1.206 206 P CA 0.359 63.397 63.100 -0.104 0.000 0.781 206 P CB 0.072 31.713 31.700 -0.098 0.000 0.994 207 E N 0.306 120.368 120.200 -0.230 0.000 2.267 207 E HA -0.192 4.158 4.350 -0.001 0.000 0.197 207 E C -0.136 176.180 176.600 -0.474 0.000 0.998 207 E CA 1.028 57.205 56.400 -0.373 0.000 0.830 207 E CB -0.995 28.431 29.700 -0.457 0.000 0.751 207 E HN 0.470 nan 8.360 nan 0.000 0.491 208 H N -0.598 118.435 119.070 -0.060 0.000 2.710 208 H HA 0.560 5.115 4.556 -0.000 0.000 0.361 208 H C 0.422 175.704 175.328 -0.077 0.000 1.175 208 H CA -0.545 55.464 56.048 -0.065 0.000 1.206 208 H CB 1.600 31.331 29.762 -0.053 0.000 1.750 208 H HN 0.139 nan 8.280 nan 0.000 0.553 209 G N 0.843 109.682 108.800 0.065 0.000 2.636 209 G HA2 0.175 4.135 3.960 -0.001 0.000 0.246 209 G HA3 0.175 4.135 3.960 -0.001 0.000 0.246 209 G C -2.316 172.572 174.900 -0.021 0.000 1.216 209 G CA -1.088 44.005 45.100 -0.011 0.000 0.854 209 G HN 0.400 nan 8.290 nan 0.000 0.572 210 P HA 0.041 nan 4.420 nan 0.000 0.265 210 P C 0.460 177.738 177.300 -0.037 0.000 1.193 210 P CA -0.227 62.834 63.100 -0.066 0.000 0.765 210 P CB 0.952 32.610 31.700 -0.070 0.000 0.823 211 V N 4.511 124.419 119.914 -0.010 0.000 2.901 211 V HA -0.046 4.073 4.120 -0.001 0.000 0.307 211 V C 0.039 176.152 176.094 0.031 0.000 1.084 211 V CA 0.309 62.628 62.300 0.032 0.000 1.184 211 V CB 0.774 32.655 31.823 0.097 0.000 0.941 211 V HN 0.216 nan 8.190 nan 0.000 0.493 212 V N 7.204 127.117 119.914 -0.003 0.000 2.328 212 V HA 0.396 4.515 4.120 -0.001 0.000 0.278 212 V C -0.139 175.963 176.094 0.012 0.000 1.021 212 V CA -0.428 61.851 62.300 -0.035 0.000 0.838 212 V CB 1.382 33.099 31.823 -0.177 0.000 0.999 212 V HN 0.635 nan 8.190 nan 0.000 0.447 213 V N 5.709 125.631 119.914 0.013 0.000 2.513 213 V HA 0.716 4.836 4.120 -0.001 0.000 0.299 213 V C -0.265 175.837 176.094 0.013 0.000 1.035 213 V CA -0.438 61.818 62.300 -0.073 0.000 0.889 213 V CB 1.576 33.343 31.823 -0.094 0.000 0.988 213 V HN 1.183 nan 8.190 nan 0.000 0.440 217 A N 0.758 123.696 122.820 0.196 0.000 1.973 217 A HA 0.643 4.963 4.320 -0.001 0.000 0.210 217 A C 1.635 179.275 177.584 0.094 0.000 1.200 217 A CA 1.190 53.348 52.037 0.202 0.000 0.707 217 A CB -0.554 18.452 19.000 0.011 0.000 0.862 217 A HN 1.799 nan 8.150 nan 0.000 0.461 218 G N -0.275 108.555 108.800 0.050 0.000 2.270 218 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.224 218 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.224 218 G C 0.484 175.385 174.900 0.003 0.000 1.079 218 G CA 0.603 45.723 45.100 0.033 0.000 0.807 218 G HN 1.439 nan 8.290 nan 0.000 0.492 219 I N -5.239 115.320 120.570 -0.018 0.000 5.183 219 I HA 0.411 4.580 4.170 -0.001 0.000 0.343 219 I C 1.635 177.739 176.117 -0.022 0.000 1.230 219 I CA 0.825 62.117 61.300 -0.014 0.000 1.473 219 I CB -0.310 37.682 38.000 -0.012 0.000 1.569 219 I HN 0.145 nan 8.210 nan 0.000 0.544 220 G N 2.141 110.901 108.800 -0.067 0.000 2.670 220 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.215 220 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.215 220 G C 1.478 176.294 174.900 -0.141 0.000 1.359 220 G CA 0.670 45.715 45.100 -0.093 0.000 0.897 220 G HN 0.230 nan 8.290 nan 0.000 0.552 221 R N 0.448 120.747 120.500 -0.336 0.000 2.120 221 R HA -0.009 4.331 4.340 -0.001 0.000 0.234 221 R C 2.949 179.155 176.300 -0.158 0.000 1.123 221 R CA 1.345 57.127 56.100 -0.530 0.000 0.975 221 R CB -0.302 29.417 30.300 -0.968 0.000 0.866 221 R HN 0.294 nan 8.270 nan 0.000 0.446 222 S N 0.141 115.778 115.700 -0.106 0.000 2.382 222 S HA -0.092 4.377 4.470 -0.001 0.000 0.228 222 S C 2.050 176.686 174.600 0.060 0.000 1.027 222 S CA 1.236 59.428 58.200 -0.012 0.000 0.991 222 S CB -0.368 62.809 63.200 -0.038 0.000 0.823 222 S HN 0.623 nan 8.310 nan 0.000 0.469 223 G N 1.603 110.420 108.800 0.029 0.000 2.421 223 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.216 223 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.216 223 G C 1.472 176.418 174.900 0.075 0.000 1.171 223 G CA 1.515 46.639 45.100 0.041 0.000 0.775 223 G HN 0.479 nan 8.290 nan 0.000 0.543 224 T N 0.790 115.419 114.554 0.126 0.000 2.684 224 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 224 T C 1.919 176.790 174.700 0.285 0.000 1.036 224 T CA 1.318 63.530 62.100 0.187 0.000 1.148 224 T CB -0.342 68.652 68.868 0.210 0.000 0.863 224 T HN 0.271 nan 8.240 nan 0.000 0.436 225 F N 1.327 121.427 119.950 0.250 0.000 2.069 225 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 225 F C 2.466 178.233 175.800 -0.055 0.000 1.113 225 F CA 1.251 59.376 58.000 0.208 0.000 1.214 225 F CB -0.588 38.485 39.000 0.122 0.000 0.978 225 F HN 0.174 nan 8.300 nan 0.000 0.474 226 C N 0.001 119.212 119.300 -0.149 0.000 2.446 226 C HA -0.080 4.379 4.460 -0.001 0.000 0.277 226 C C 2.597 177.396 174.990 -0.319 0.000 1.275 226 C CA 0.713 59.368 59.018 -0.605 0.000 1.727 226 C CB -1.380 25.832 27.740 -0.879 0.000 2.010 226 C HN 0.658 nan 8.230 nan 0.000 0.486 227 L N 1.980 123.124 121.223 -0.132 0.000 2.027 227 L HA 0.028 4.368 4.340 -0.001 0.000 0.206 227 L C 2.627 179.464 176.870 -0.054 0.000 1.074 227 L CA 2.290 57.100 54.840 -0.050 0.000 0.745 227 L CB -0.936 41.130 42.059 0.011 0.000 0.898 227 L HN 0.242 nan 8.230 nan 0.000 0.433 228 A N -0.571 122.218 122.820 -0.052 0.000 1.883 228 A HA -0.321 3.999 4.320 -0.001 0.000 0.217 228 A C 2.107 179.629 177.584 -0.104 0.000 1.186 228 A CA 2.115 54.113 52.037 -0.065 0.000 0.624 228 A CB -1.182 17.807 19.000 -0.019 0.000 0.822 228 A HN 0.606 nan 8.150 nan 0.000 0.444 229 D N -1.458 118.824 120.400 -0.197 0.000 2.149 229 D HA -0.107 4.533 4.640 -0.001 0.000 0.198 229 D C 1.913 178.191 176.300 -0.036 0.000 0.990 229 D CA 1.983 55.881 54.000 -0.170 0.000 0.839 229 D CB -0.169 40.475 40.800 -0.260 0.000 0.948 229 D HN 0.344 nan 8.370 nan 0.000 0.460 230 T N -1.328 113.228 114.554 0.004 0.000 2.894 230 T HA -0.064 4.285 4.350 -0.001 0.000 0.258 230 T C 2.110 176.818 174.700 0.014 0.000 1.043 230 T CA 0.843 62.976 62.100 0.055 0.000 1.141 230 T CB -0.483 68.448 68.868 0.105 0.000 0.873 230 T HN 0.264 nan 8.240 nan 0.000 0.449 231 C N 1.122 120.417 119.300 -0.008 0.000 2.413 231 C HA 0.047 4.507 4.460 -0.001 0.000 0.277 231 C C 2.604 177.584 174.990 -0.016 0.000 1.265 231 C CA 0.569 59.575 59.018 -0.019 0.000 1.752 231 C CB -1.263 26.450 27.740 -0.044 0.000 1.998 231 C HN 0.515 nan 8.230 nan 0.000 0.489 232 L N -0.666 120.549 121.223 -0.014 0.000 2.095 232 L HA -0.072 4.268 4.340 -0.001 0.000 0.204 232 L C 2.493 179.359 176.870 -0.007 0.000 1.080 232 L CA 0.597 55.436 54.840 -0.001 0.000 0.759 232 L CB -0.683 41.390 42.059 0.023 0.000 0.914 232 L HN 0.233 nan 8.230 nan 0.000 0.439 233 L N -0.253 120.962 121.223 -0.013 0.000 2.012 233 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 233 L C 2.325 179.186 176.870 -0.015 0.000 1.073 233 L CA 1.791 56.619 54.840 -0.020 0.000 0.748 233 L CB -0.606 41.441 42.059 -0.020 0.000 0.891 233 L HN 0.117 nan 8.230 nan 0.000 0.431 234 L N -1.591 119.627 121.223 -0.007 0.000 2.093 234 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 234 L C 2.431 179.297 176.870 -0.007 0.000 1.085 234 L CA 1.588 56.426 54.840 -0.004 0.000 0.755 234 L CB -0.725 41.336 42.059 0.003 0.000 0.904 234 L HN 0.300 nan 8.230 nan 0.000 0.435 235 M N -1.094 118.501 119.600 -0.008 0.000 2.159 235 M HA -0.212 4.268 4.480 -0.001 0.000 0.263 235 M C 1.613 177.907 176.300 -0.009 0.000 1.063 235 M CA 1.430 56.725 55.300 -0.007 0.000 1.110 235 M CB -0.261 32.336 32.600 -0.006 0.000 1.374 235 M HN 0.121 nan 8.290 nan 0.000 0.411 236 D N -0.024 120.367 120.400 -0.014 0.000 2.219 236 D HA -0.115 4.524 4.640 -0.001 0.000 0.205 236 D C 1.896 178.184 176.300 -0.019 0.000 0.970 236 D CA 1.084 55.072 54.000 -0.020 0.000 0.851 236 D CB 0.028 40.809 40.800 -0.031 0.000 0.943 236 D HN 0.271 nan 8.370 nan 0.000 0.488 237 K N -0.308 120.082 120.400 -0.016 0.000 2.244 237 K HA 0.121 4.441 4.320 -0.001 0.000 0.200 237 K C 0.613 177.206 176.600 -0.011 0.000 1.052 237 K CA 0.018 56.296 56.287 -0.016 0.000 0.980 237 K CB 0.654 33.145 32.500 -0.015 0.000 0.838 237 K HN -0.033 nan 8.250 nan 0.000 0.481 238 R N 1.225 121.721 120.500 -0.008 0.000 2.490 238 R HA 0.081 4.421 4.340 -0.001 0.000 0.278 238 R C 1.069 177.366 176.300 -0.004 0.000 1.069 238 R CA 0.031 56.129 56.100 -0.004 0.000 1.080 238 R CB 0.851 31.150 30.300 -0.001 0.000 1.030 238 R HN -0.005 nan 8.270 nan 0.000 0.491 239 K N 0.598 120.996 120.400 -0.003 0.000 2.063 239 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 239 K C 0.295 176.894 176.600 -0.001 0.000 1.048 239 K CA 1.409 57.694 56.287 -0.003 0.000 0.928 239 K CB 0.063 32.562 32.500 -0.002 0.000 0.713 239 K HN 0.408 nan 8.250 nan 0.000 0.442 240 D N -0.489 119.911 120.400 0.001 0.000 2.477 240 D HA 0.138 4.778 4.640 -0.001 0.000 0.239 240 D C -2.168 174.133 176.300 0.002 0.000 1.102 240 D CA -2.555 51.446 54.000 0.002 0.000 0.901 240 D CB 1.432 42.234 40.800 0.004 0.000 1.026 240 D HN -0.159 nan 8.370 nan 0.000 0.515 241 P HA -0.104 nan 4.420 nan 0.000 0.216 241 P C 1.169 178.470 177.300 0.002 0.000 1.150 241 P CA 0.756 63.856 63.100 -0.000 0.000 0.837 241 P CB 0.283 31.982 31.700 -0.001 0.000 0.786 242 S N -0.423 115.281 115.700 0.006 0.000 2.493 242 S HA -0.122 4.348 4.470 -0.001 0.000 0.243 242 S C 1.905 176.512 174.600 0.011 0.000 0.991 242 S CA 1.412 59.619 58.200 0.011 0.000 0.957 242 S CB -0.981 62.227 63.200 0.015 0.000 0.756 242 S HN 0.373 nan 8.310 nan 0.000 0.521 243 S N 0.610 116.315 115.700 0.008 0.000 2.470 243 S HA 0.074 4.543 4.470 -0.001 0.000 0.225 243 S C 0.667 175.272 174.600 0.008 0.000 1.006 243 S CA -0.190 58.017 58.200 0.010 0.000 0.934 243 S CB -0.422 62.784 63.200 0.009 0.000 0.778 243 S HN 0.168 nan 8.310 nan 0.000 0.517 244 V N 3.668 123.582 119.914 0.001 0.000 2.458 244 V HA 0.147 4.267 4.120 -0.001 0.000 0.287 244 V C 0.169 176.255 176.094 -0.014 0.000 1.009 244 V CA 0.059 62.356 62.300 -0.006 0.000 1.091 244 V CB 0.038 31.852 31.823 -0.015 0.000 0.960 244 V HN 0.405 nan 8.190 nan 0.000 0.476 245 D N 4.459 124.857 120.400 -0.004 0.000 2.274 245 D HA 0.307 4.946 4.640 -0.001 0.000 0.239 245 D C 1.097 177.381 176.300 -0.026 0.000 1.104 245 D CA -0.370 53.626 54.000 -0.007 0.000 0.840 245 D CB 1.412 42.226 40.800 0.024 0.000 1.100 245 D HN 0.417 nan 8.370 nan 0.000 0.477 246 I N 3.151 123.661 120.570 -0.101 0.000 2.226 246 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 246 I C 2.107 178.221 176.117 -0.005 0.000 1.100 246 I CA 0.815 62.036 61.300 -0.131 0.000 1.374 246 I CB -0.263 37.481 38.000 -0.427 0.000 1.057 246 I HN 0.268 nan 8.210 nan 0.000 0.413 247 K N 1.412 121.843 120.400 0.053 0.000 2.057 247 K HA -0.155 4.165 4.320 -0.001 0.000 0.207 247 K C 2.198 178.851 176.600 0.090 0.000 1.049 247 K CA 1.303 57.665 56.287 0.125 0.000 0.931 247 K CB -0.236 32.361 32.500 0.161 0.000 0.714 247 K HN 0.296 nan 8.250 nan 0.000 0.440 248 K N 0.790 121.230 120.400 0.066 0.000 2.057 248 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 248 K C 2.145 178.789 176.600 0.073 0.000 1.049 248 K CA 1.232 57.557 56.287 0.063 0.000 0.931 248 K CB -0.076 32.454 32.500 0.050 0.000 0.714 248 K HN -0.035 nan 8.250 nan 0.000 0.440 249 V N 1.600 121.552 119.914 0.063 0.000 2.427 249 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 249 V C 2.187 178.342 176.094 0.101 0.000 1.051 249 V CA 1.140 63.485 62.300 0.076 0.000 1.048 249 V CB -0.375 31.476 31.823 0.047 0.000 0.666 249 V HN 0.249 nan 8.190 nan 0.000 0.456 250 L N -0.335 120.946 121.223 0.095 0.000 2.046 250 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 250 L C 2.128 179.078 176.870 0.133 0.000 1.077 250 L CA 1.941 56.852 54.840 0.118 0.000 0.747 250 L CB -0.656 41.483 42.059 0.133 0.000 0.896 250 L HN 0.160 nan 8.230 nan 0.000 0.432 251 L N -0.508 120.785 121.223 0.117 0.000 2.217 251 L HA -0.105 4.235 4.340 -0.001 0.000 0.211 251 L C 2.505 179.456 176.870 0.134 0.000 1.107 251 L CA 1.443 56.347 54.840 0.107 0.000 0.783 251 L CB -1.215 40.889 42.059 0.074 0.000 0.919 251 L HN 0.407 nan 8.230 nan 0.000 0.442 252 E N -0.270 120.025 120.200 0.158 0.000 2.047 252 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 252 E C 2.250 179.071 176.600 0.367 0.000 0.987 252 E CA 1.415 57.948 56.400 0.222 0.000 0.799 252 E CB -0.144 29.687 29.700 0.217 0.000 0.752 252 E HN 0.355 nan 8.360 nan 0.000 0.449 253 M N -0.101 119.698 119.600 0.332 0.000 2.149 253 M HA -0.117 4.363 4.480 -0.001 0.000 0.261 253 M C 2.253 178.812 176.300 0.432 0.000 1.064 253 M CA 1.401 56.941 55.300 0.399 0.000 1.102 253 M CB -0.291 32.436 32.600 0.212 0.000 1.369 253 M HN 0.058 nan 8.290 nan 0.000 0.408 254 R N 0.373 121.050 120.500 0.296 0.000 2.237 254 R HA -0.070 4.270 4.340 -0.001 0.000 0.219 254 R C 1.902 178.419 176.300 0.362 0.000 1.080 254 R CA 0.802 57.069 56.100 0.278 0.000 0.995 254 R CB -0.179 30.233 30.300 0.186 0.000 0.875 254 R HN 0.427 nan 8.270 nan 0.000 0.462 255 K N -0.370 120.176 120.400 0.244 0.000 2.280 255 K HA -0.119 4.200 4.320 -0.001 0.000 0.202 255 K C 1.222 177.937 176.600 0.193 0.000 1.047 255 K CA 1.297 57.670 56.287 0.143 0.000 0.942 255 K CB 0.036 32.396 32.500 -0.234 0.000 0.739 255 K HN 0.131 nan 8.250 nan 0.000 0.457 256 F N -0.379 119.866 119.950 0.491 0.000 2.622 256 F HA 0.193 4.719 4.527 -0.001 0.000 0.288 256 F C 0.788 176.722 175.800 0.223 0.000 1.120 256 F CA -0.290 57.932 58.000 0.370 0.000 1.423 256 F CB 0.515 39.645 39.000 0.216 0.000 1.127 256 F HN -0.208 nan 8.300 nan 0.000 0.588 257 R N 0.892 121.564 120.500 0.287 0.000 2.626 257 R HA 0.450 4.789 4.340 -0.001 0.000 0.274 257 R C -0.850 175.364 176.300 -0.143 0.000 1.031 257 R CA -0.742 55.279 56.100 -0.133 0.000 0.898 257 R CB 1.391 31.677 30.300 -0.023 0.000 1.222 257 R HN 0.084 nan 8.270 nan 0.000 0.455 258 M N 2.207 121.554 119.600 -0.422 0.000 2.240 258 M HA 0.465 4.944 4.480 -0.001 0.000 0.333 258 M C 0.749 177.034 176.300 -0.026 0.000 1.110 258 M CA 1.032 56.258 55.300 -0.123 0.000 1.173 258 M CB 0.984 33.498 32.600 -0.144 0.000 1.458 258 M HN 0.839 nan 8.290 nan 0.000 0.458 259 G N 1.709 110.535 108.800 0.043 0.000 2.175 259 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.244 259 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.244 259 G C -0.001 174.948 174.900 0.081 0.000 0.982 259 G CA -0.096 45.036 45.100 0.054 0.000 0.641 259 G HN 0.764 nan 8.290 nan 0.000 0.527 260 L N 1.856 123.129 121.223 0.082 0.000 2.667 260 L HA 0.201 4.540 4.340 -0.001 0.000 0.278 260 L C 0.943 177.898 176.870 0.142 0.000 1.217 260 L CA 0.212 55.107 54.840 0.091 0.000 0.935 260 L CB -0.164 41.954 42.059 0.099 0.000 1.193 260 L HN 0.357 nan 8.230 nan 0.000 0.493 261 I N 2.958 123.605 120.570 0.128 0.000 7.571 261 I HA -0.237 3.933 4.170 -0.001 0.000 0.126 261 I C 0.951 177.202 176.117 0.225 0.000 1.842 261 I CA 0.456 61.859 61.300 0.173 0.000 2.038 261 I CB -1.085 37.069 38.000 0.257 0.000 3.675 261 I HN 0.866 nan 8.210 nan 0.000 0.169 262 Q N 2.092 121.944 119.800 0.087 0.000 2.432 262 Q HA 0.059 4.398 4.340 -0.001 0.000 0.205 262 Q C 0.938 176.906 176.000 -0.053 0.000 0.945 262 Q CA 1.439 57.287 55.803 0.075 0.000 0.924 262 Q CB 0.547 29.281 28.738 -0.006 0.000 1.016 262 Q HN 0.873 nan 8.270 nan 0.000 0.503 263 T N -5.635 108.730 114.554 -0.315 0.000 2.894 263 T HA 0.569 4.918 4.350 -0.001 0.000 0.309 263 T C 0.411 174.627 174.700 -0.807 0.000 1.208 263 T CA -0.331 61.428 62.100 -0.569 0.000 1.016 263 T CB 1.523 70.250 68.868 -0.234 0.000 1.192 263 T HN -0.082 nan 8.240 nan 0.000 0.491 264 A N 1.208 123.559 122.820 -0.782 0.000 2.019 264 A HA -0.002 4.318 4.320 -0.001 0.000 0.219 264 A C 1.751 179.151 177.584 -0.306 0.000 1.164 264 A CA 2.063 53.843 52.037 -0.427 0.000 0.644 264 A CB -1.189 17.748 19.000 -0.105 0.000 0.805 264 A HN 0.928 nan 8.150 nan 0.000 0.449 265 D N -0.543 119.696 120.400 -0.268 0.000 2.092 265 D HA -0.166 4.473 4.640 -0.001 0.000 0.193 265 D C 2.239 178.442 176.300 -0.162 0.000 0.994 265 D CA 1.601 55.462 54.000 -0.232 0.000 0.828 265 D CB -0.223 40.483 40.800 -0.156 0.000 0.963 265 D HN 0.567 nan 8.370 nan 0.000 0.450 266 Q N -0.541 119.204 119.800 -0.092 0.000 2.135 266 Q HA -0.158 4.182 4.340 -0.001 0.000 0.204 266 Q C 2.134 178.189 176.000 0.092 0.000 0.981 266 Q CA 0.646 56.488 55.803 0.065 0.000 0.856 266 Q CB -0.129 28.649 28.738 0.068 0.000 0.902 266 Q HN 0.240 nan 8.270 nan 0.000 0.425 267 L N 0.812 122.034 121.223 -0.001 0.000 1.994 267 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 267 L C 2.431 179.278 176.870 -0.037 0.000 1.071 267 L CA 1.795 56.697 54.840 0.104 0.000 0.745 267 L CB -0.409 41.777 42.059 0.212 0.000 0.892 267 L HN 0.059 nan 8.230 nan 0.000 0.431 268 R N -1.393 118.784 120.500 -0.538 0.000 2.096 268 R HA -0.275 4.065 4.340 -0.001 0.000 0.240 268 R C 2.437 178.620 176.300 -0.195 0.000 1.139 268 R CA 2.250 57.779 56.100 -0.953 0.000 0.952 268 R CB -0.698 28.854 30.300 -1.247 0.000 0.854 268 R HN 0.428 nan 8.270 nan 0.000 0.436 269 F N 0.938 120.744 119.950 -0.240 0.000 2.126 269 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 269 F C 2.264 178.022 175.800 -0.069 0.000 1.096 269 F CA 1.982 59.888 58.000 -0.156 0.000 1.255 269 F CB -0.069 38.815 39.000 -0.193 0.000 0.997 269 F HN 0.044 nan 8.300 nan 0.000 0.479 270 S N -0.492 115.192 115.700 -0.027 0.000 2.355 270 S HA -0.212 4.257 4.470 -0.001 0.000 0.222 270 S C 1.659 176.235 174.600 -0.040 0.000 1.031 270 S CA 1.326 59.492 58.200 -0.056 0.000 0.993 270 S CB -0.838 62.416 63.200 0.089 0.000 0.859 270 S HN 0.423 nan 8.310 nan 0.000 0.453 271 Y N 1.427 121.694 120.300 -0.056 0.000 2.102 271 Y HA -0.179 4.371 4.550 -0.001 0.000 0.280 271 Y C 2.311 178.091 175.900 -0.199 0.000 1.178 271 Y CA 1.156 59.255 58.100 -0.002 0.000 1.146 271 Y CB -0.718 37.899 38.460 0.261 0.000 0.968 271 Y HN 0.162 nan 8.280 nan 0.000 0.504 272 L N -0.450 120.694 121.223 -0.132 0.000 2.046 272 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 272 L C 2.324 178.996 176.870 -0.329 0.000 1.077 272 L CA 2.034 56.656 54.840 -0.363 0.000 0.747 272 L CB -0.791 41.085 42.059 -0.305 0.000 0.896 272 L HN 0.164 nan 8.230 nan 0.000 0.432 273 A N -1.881 120.705 122.820 -0.390 0.000 2.016 273 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 273 A C 2.180 179.660 177.584 -0.173 0.000 1.162 273 A CA 1.249 53.080 52.037 -0.344 0.000 0.662 273 A CB -0.669 18.043 19.000 -0.480 0.000 0.812 273 A HN 0.253 nan 8.150 nan 0.000 0.450 274 V N 0.175 119.999 119.914 -0.149 0.000 2.453 274 V HA -0.210 3.910 4.120 -0.001 0.000 0.247 274 V C 2.326 178.380 176.094 -0.067 0.000 1.048 274 V CA 1.817 64.064 62.300 -0.088 0.000 1.049 274 V CB -0.558 31.205 31.823 -0.101 0.000 0.672 274 V HN 0.571 nan 8.190 nan 0.000 0.457 275 I N -0.532 119.975 120.570 -0.106 0.000 2.286 275 I HA -0.116 4.053 4.170 -0.001 0.000 0.245 275 I C 2.580 178.664 176.117 -0.055 0.000 1.104 275 I CA 1.060 62.306 61.300 -0.089 0.000 1.397 275 I CB -0.298 37.605 38.000 -0.162 0.000 1.072 275 I HN 0.262 nan 8.210 nan 0.000 0.417 276 E N 0.917 121.078 120.200 -0.065 0.000 2.072 276 E HA -0.102 4.248 4.350 -0.001 0.000 0.190 276 E C 2.297 178.962 176.600 0.108 0.000 0.982 276 E CA 1.310 57.708 56.400 -0.004 0.000 0.803 276 E CB -0.610 29.074 29.700 -0.026 0.000 0.755 276 E HN 0.497 nan 8.360 nan 0.000 0.453 277 G N 1.240 110.102 108.800 0.103 0.000 2.432 277 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.219 277 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.219 277 G C 1.658 176.696 174.900 0.230 0.000 1.135 277 G CA 1.004 46.242 45.100 0.230 0.000 0.767 277 G HN 0.369 nan 8.290 nan 0.000 0.550 278 A N 0.242 123.125 122.820 0.105 0.000 2.121 278 A HA 0.109 4.428 4.320 -0.001 0.000 0.218 278 A C 2.154 179.773 177.584 0.058 0.000 1.154 278 A CA 1.530 53.608 52.037 0.069 0.000 0.679 278 A CB -0.174 18.838 19.000 0.020 0.000 0.795 278 A HN 0.393 nan 8.150 nan 0.000 0.458 279 K N -1.558 118.874 120.400 0.053 0.000 2.393 279 K HA 0.191 4.511 4.320 -0.001 0.000 0.193 279 K C -0.262 176.278 176.600 -0.099 0.000 1.026 279 K CA 0.050 56.316 56.287 -0.034 0.000 1.064 279 K CB 0.054 32.502 32.500 -0.087 0.000 0.833 279 K HN 0.442 nan 8.250 nan 0.000 0.521 280 F N 1.268 121.245 119.950 0.046 0.000 2.869 280 F HA 0.208 4.735 4.527 -0.001 0.000 0.298 280 F C -0.311 175.468 175.800 -0.035 0.000 1.235 280 F CA 0.069 58.084 58.000 0.025 0.000 1.402 280 F CB 0.001 39.058 39.000 0.095 0.000 1.142 280 F HN -0.147 nan 8.300 nan 0.000 0.529 281 I N 1.049 121.661 120.570 0.071 0.000 2.710 281 I HA 0.490 4.659 4.170 -0.001 0.000 0.283 281 I C -0.201 175.917 176.117 0.001 0.000 1.355 281 I CA 0.133 61.450 61.300 0.027 0.000 1.094 281 I CB 1.236 39.254 38.000 0.029 0.000 1.365 281 I HN 0.012 nan 8.210 nan 0.000 0.435 282 M N 0.000 119.595 119.600 -0.009 0.000 2.572 282 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 282 M CA 0.000 nan 55.300 nan 0.000 0.988 282 M CB 0.000 nan 32.600 nan 0.000 1.302 282 M HN 0.000 nan 8.290 nan 0.000 0.411