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 1xle_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQPTPADHFT FGLWTVGWTG ADPFGVATRK NLDPVEAVHK LAELGAYGIT DATA SEQUENCE FHDNDLIPFD ATEAEREKIL GDFNQALKDT GLKVPMVTTN LFSHPVFKDG DATA SEQUENCE GFTSNDRSIR RFALAKVLHN IDLAAEMGAE TFVMWGGREG SEYDGSKDLA DATA SEQUENCE AALDRMREGV DTAAGYIKDK GYNLRIALEP KPNEPRGDIF LPTVGHGLAF DATA SEQUENCE IEQLEHGDIV GLNPETGHEQ MAGLNFTHGI AQALWAEKLF HIDLNGQRGI DATA SEQUENCE KYDQDLVFGH GDLTSAFFTV DLLENGFPNG GPKYTGPRHF DYKPSRTDGY DATA SEQUENCE DGVWDSAKAN MSMYLLLKER ALAFRADPEV QEAMKTSGVF ELGETTLNAG DATA SEQUENCE ESAADLMNDS ASFAGFDAEA AAERNFAFIR LNQLAIEHLL GSR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.156 176.094 0.104 0.000 1.182 2 V CA 0.000 62.359 62.300 0.099 0.000 1.235 2 V CB 0.000 31.890 31.823 0.112 0.000 1.184 3 Q N 4.924 124.796 119.800 0.120 0.000 2.292 3 Q HA 0.889 5.229 4.340 -0.000 0.000 0.270 3 Q C -2.864 173.239 176.000 0.172 0.000 1.024 3 Q CA -1.448 54.429 55.803 0.124 0.000 0.768 3 Q CB 2.005 30.798 28.738 0.091 0.000 1.250 3 Q HN 0.917 nan 8.270 nan 0.000 0.447 4 P HA 0.387 nan 4.420 nan 0.000 0.271 4 P C -0.344 177.096 177.300 0.232 0.000 1.216 4 P CA 0.258 63.555 63.100 0.328 0.000 0.776 4 P CB 1.161 33.110 31.700 0.415 0.000 0.881 5 T N -1.719 112.959 114.554 0.206 0.000 2.896 5 T HA 0.415 4.765 4.350 -0.000 0.000 0.297 5 T C -2.285 172.502 174.700 0.144 0.000 1.108 5 T CA -2.172 60.015 62.100 0.145 0.000 1.004 5 T CB 1.366 70.293 68.868 0.097 0.000 1.159 5 T HN -0.025 nan 8.240 nan 0.000 0.499 6 P HA -0.121 nan 4.420 nan 0.000 0.218 6 P C 1.473 178.872 177.300 0.165 0.000 1.147 6 P CA 1.576 64.809 63.100 0.221 0.000 0.827 6 P CB -0.244 31.578 31.700 0.203 0.000 0.778 7 A N -0.872 121.999 122.820 0.085 0.000 2.172 7 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 7 A C 1.809 179.335 177.584 -0.097 0.000 1.154 7 A CA 1.451 53.503 52.037 0.025 0.000 0.701 7 A CB -0.873 18.128 19.000 0.002 0.000 0.789 7 A HN 0.095 nan 8.150 nan 0.000 0.465 8 D N -1.426 118.863 120.400 -0.185 0.000 2.289 8 D HA 0.020 4.660 4.640 -0.000 0.000 0.207 8 D C -0.231 175.645 176.300 -0.707 0.000 0.966 8 D CA 0.591 54.263 54.000 -0.548 0.000 0.868 8 D CB -0.156 40.229 40.800 -0.691 0.000 0.943 8 D HN 0.520 nan 8.370 nan 0.000 0.514 9 H N -1.191 117.470 119.070 -0.681 0.000 2.819 9 H HA -0.179 4.376 4.556 -0.001 0.000 0.315 9 H C -0.780 174.339 175.328 -0.348 0.000 1.242 9 H CA -0.115 55.540 56.048 -0.654 0.000 1.157 9 H CB -2.563 26.795 29.762 -0.673 0.000 1.451 9 H HN 0.025 nan 8.280 nan 0.000 0.430 10 F N 0.489 120.476 119.950 0.062 0.000 2.438 10 F HA 0.425 4.952 4.527 -0.000 0.000 0.356 10 F C 1.294 177.182 175.800 0.146 0.000 1.099 10 F CA -0.012 58.015 58.000 0.045 0.000 1.185 10 F CB 1.032 40.166 39.000 0.223 0.000 1.115 10 F HN 0.176 nan 8.300 nan 0.000 0.526 11 T N 0.204 114.871 114.554 0.188 0.000 2.908 11 T HA 0.824 5.174 4.350 -0.000 0.000 0.290 11 T C -1.037 173.710 174.700 0.077 0.000 1.034 11 T CA -0.774 61.491 62.100 0.276 0.000 1.010 11 T CB 1.638 70.708 68.868 0.336 0.000 1.068 11 T HN 0.210 nan 8.240 nan 0.000 0.481 12 F N -0.325 119.800 119.950 0.291 0.000 2.601 12 F HA 0.689 5.216 4.527 -0.001 0.000 0.309 12 F C 0.716 176.529 175.800 0.022 0.000 1.089 12 F CA -0.744 57.329 58.000 0.120 0.000 0.940 12 F CB 2.416 41.507 39.000 0.153 0.000 1.273 12 F HN 1.050 nan 8.300 nan 0.000 0.450 13 G N 1.107 109.800 108.800 -0.178 0.000 2.451 13 G HA2 0.416 4.376 3.960 -0.000 0.000 0.303 13 G HA3 0.416 4.376 3.960 -0.000 0.000 0.303 13 G C 0.317 175.009 174.900 -0.347 0.000 1.166 13 G CA -0.477 44.197 45.100 -0.711 0.000 0.884 13 G HN 0.722 nan 8.290 nan 0.000 0.514 14 L N 0.900 122.138 121.223 0.024 0.000 2.093 14 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 14 L C 2.414 179.420 176.870 0.227 0.000 1.085 14 L CA 1.819 56.796 54.840 0.229 0.000 0.755 14 L CB -0.669 41.614 42.059 0.372 0.000 0.904 14 L HN 0.854 nan 8.230 nan 0.000 0.435 15 W N -0.748 120.722 121.300 0.284 0.000 2.465 15 W HA -0.044 4.615 4.660 -0.001 0.000 0.268 15 W C 2.210 178.844 176.519 0.191 0.000 1.242 15 W CA 1.358 58.864 57.345 0.269 0.000 1.248 15 W CB -1.709 27.966 29.460 0.358 0.000 1.118 15 W HN 0.265 nan 8.180 nan 0.000 0.587 16 T N 0.303 114.611 114.554 -0.410 0.000 2.643 16 T HA -0.236 4.114 4.350 -0.000 0.000 0.256 16 T C 1.878 176.422 174.700 -0.261 0.000 1.061 16 T CA 2.626 64.496 62.100 -0.384 0.000 1.163 16 T CB -1.201 67.413 68.868 -0.424 0.000 0.865 16 T HN 0.371 nan 8.240 nan 0.000 0.407 17 V N 0.232 120.048 119.914 -0.163 0.000 2.515 17 V HA 0.285 4.405 4.120 -0.000 0.000 0.250 17 V C 2.756 178.793 176.094 -0.096 0.000 1.058 17 V CA 1.554 63.733 62.300 -0.201 0.000 1.064 17 V CB -1.704 30.003 31.823 -0.195 0.000 0.675 17 V HN 0.625 nan 8.190 nan 0.000 0.461 18 G N -1.171 107.668 108.800 0.065 0.000 2.848 18 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.208 18 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.208 18 G C 0.325 175.324 174.900 0.164 0.000 1.152 18 G CA -0.244 44.946 45.100 0.151 0.000 0.789 18 G HN 0.666 nan 8.290 nan 0.000 0.531 19 W N 1.727 123.007 121.300 -0.034 0.000 2.591 19 W HA 0.312 4.971 4.660 -0.001 0.000 0.330 19 W C 1.121 177.597 176.519 -0.071 0.000 1.435 19 W CA -0.146 57.185 57.345 -0.024 0.000 1.350 19 W CB 0.598 30.016 29.460 -0.070 0.000 1.434 19 W HN -0.133 nan 8.180 nan 0.000 0.553 20 T N 4.185 118.425 114.554 -0.523 0.000 3.085 20 T HA 0.102 4.452 4.350 -0.000 0.000 0.263 20 T C 1.514 175.682 174.700 -0.886 0.000 1.127 20 T CA 1.623 63.404 62.100 -0.532 0.000 1.103 20 T CB -0.354 68.387 68.868 -0.212 0.000 0.921 20 T HN 0.952 nan 8.240 nan 0.000 0.510 21 G N 0.599 108.290 108.800 -1.850 0.000 2.218 21 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.216 21 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.216 21 G C 0.287 174.753 174.900 -0.724 0.000 0.994 21 G CA -0.134 44.063 45.100 -1.505 0.000 0.637 21 G HN 0.809 nan 8.290 nan 0.000 0.505 22 A N 1.081 123.629 122.820 -0.454 0.000 2.491 22 A HA 0.535 4.854 4.320 -0.000 0.000 0.261 22 A C 0.544 178.246 177.584 0.197 0.000 1.101 22 A CA 1.214 53.210 52.037 -0.067 0.000 0.772 22 A CB 0.049 19.031 19.000 -0.029 0.000 1.043 22 A HN 1.030 nan 8.150 nan 0.000 0.501 23 D N 1.923 122.411 120.400 0.148 0.000 2.727 23 D HA 0.563 5.203 4.640 -0.000 0.000 0.264 23 D C -2.345 173.971 176.300 0.026 0.000 1.101 23 D CA -1.388 52.724 54.000 0.186 0.000 1.122 23 D CB -0.127 40.829 40.800 0.261 0.000 1.390 23 D HN 0.127 nan 8.370 nan 0.000 0.606 24 P HA 0.117 nan 4.420 nan 0.000 0.221 24 P C 0.488 177.417 177.300 -0.617 0.000 1.150 24 P CA 0.875 63.760 63.100 -0.357 0.000 0.800 24 P CB -0.009 31.386 31.700 -0.509 0.000 0.787 25 F N -1.069 118.869 119.950 -0.020 0.000 2.653 25 F HA 0.477 5.003 4.527 -0.000 0.000 0.304 25 F C 1.372 177.162 175.800 -0.017 0.000 1.092 25 F CA 0.030 58.017 58.000 -0.023 0.000 1.279 25 F CB 0.397 39.374 39.000 -0.038 0.000 1.044 25 F HN -0.121 nan 8.300 nan 0.000 0.564 26 G N -0.406 108.438 108.800 0.073 0.000 2.559 26 G HA2 0.493 4.453 3.960 -0.000 0.000 0.291 26 G HA3 0.493 4.453 3.960 -0.000 0.000 0.291 26 G C -1.371 173.528 174.900 -0.001 0.000 1.424 26 G CA -0.458 44.667 45.100 0.041 0.000 0.786 26 G HN -0.007 nan 8.290 nan 0.000 0.485 27 V N -1.513 118.388 119.914 -0.021 0.000 3.262 27 V HA 0.859 4.979 4.120 -0.000 0.000 0.313 27 V C 1.141 177.178 176.094 -0.095 0.000 1.070 27 V CA -0.288 61.983 62.300 -0.047 0.000 1.049 27 V CB 0.893 32.693 31.823 -0.038 0.000 1.157 27 V HN 2.133 nan 8.190 nan 0.000 0.454 28 A N 1.356 124.104 122.820 -0.120 0.000 2.587 28 A HA 0.364 4.684 4.320 -0.000 0.000 0.233 28 A C 1.235 178.714 177.584 -0.174 0.000 1.049 28 A CA 0.735 52.656 52.037 -0.194 0.000 0.754 28 A CB -0.267 18.649 19.000 -0.139 0.000 0.977 28 A HN 1.722 nan 8.150 nan 0.000 0.509 29 T N -0.295 114.118 114.554 -0.234 0.000 2.985 29 T HA 0.301 4.651 4.350 -0.000 0.000 0.254 29 T C 0.662 175.286 174.700 -0.127 0.000 1.021 29 T CA 0.027 62.033 62.100 -0.158 0.000 0.957 29 T CB 0.090 68.863 68.868 -0.159 0.000 1.047 29 T HN 0.663 nan 8.240 nan 0.000 0.511 30 R N 0.753 121.161 120.500 -0.153 0.000 2.807 30 R HA 0.722 5.061 4.340 -0.000 0.000 0.276 30 R C -0.183 176.136 176.300 0.032 0.000 0.979 30 R CA -0.809 55.257 56.100 -0.057 0.000 0.928 30 R CB 1.383 31.547 30.300 -0.226 0.000 1.191 30 R HN 0.269 nan 8.270 nan 0.000 0.471 31 K N 1.274 121.776 120.400 0.170 0.000 2.180 31 K HA 0.108 4.427 4.320 -0.000 0.000 0.251 31 K C 0.011 176.693 176.600 0.136 0.000 1.014 31 K CA -0.166 56.188 56.287 0.112 0.000 0.913 31 K CB -0.069 32.472 32.500 0.068 0.000 1.008 31 K HN 0.693 nan 8.250 nan 0.000 0.490 32 N N -0.407 118.340 118.700 0.079 0.000 2.441 32 N HA 0.255 4.995 4.740 -0.000 0.000 0.251 32 N C -0.346 175.230 175.510 0.111 0.000 1.242 32 N CA -0.267 52.839 53.050 0.093 0.000 0.898 32 N CB 0.403 38.930 38.487 0.065 0.000 1.100 32 N HN 0.543 nan 8.380 nan 0.000 0.443 33 L N 1.872 123.189 121.223 0.156 0.000 2.292 33 L HA 0.258 4.598 4.340 -0.000 0.000 0.284 33 L C -0.395 176.553 176.870 0.129 0.000 1.065 33 L CA -0.441 54.497 54.840 0.162 0.000 0.806 33 L CB 0.858 43.081 42.059 0.273 0.000 1.175 33 L HN 0.500 nan 8.230 nan 0.000 0.431 34 D N 6.408 126.867 120.400 0.098 0.000 2.351 34 D HA 0.183 4.822 4.640 -0.000 0.000 0.251 34 D C -1.870 174.517 176.300 0.145 0.000 1.137 34 D CA -1.902 52.155 54.000 0.096 0.000 0.879 34 D CB 1.810 42.645 40.800 0.059 0.000 1.181 34 D HN 0.366 nan 8.370 nan 0.000 0.448 35 P HA -0.161 nan 4.420 nan 0.000 0.216 35 P C 1.686 179.144 177.300 0.262 0.000 1.153 35 P CA 0.589 63.822 63.100 0.222 0.000 0.858 35 P CB 0.208 32.012 31.700 0.173 0.000 0.789 36 V N 0.627 120.668 119.914 0.211 0.000 2.252 36 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 36 V C 2.560 178.789 176.094 0.226 0.000 1.056 36 V CA 2.125 64.541 62.300 0.193 0.000 1.022 36 V CB -1.216 30.693 31.823 0.144 0.000 0.641 36 V HN 0.207 nan 8.190 nan 0.000 0.445 37 E N -0.373 119.917 120.200 0.150 0.000 2.153 37 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 37 E C 2.244 178.912 176.600 0.115 0.000 0.988 37 E CA 1.133 57.592 56.400 0.098 0.000 0.811 37 E CB -0.132 29.599 29.700 0.053 0.000 0.746 37 E HN 0.602 nan 8.360 nan 0.000 0.466 38 A N 0.370 123.312 122.820 0.203 0.000 1.873 38 A HA -0.131 4.188 4.320 -0.000 0.000 0.215 38 A C 2.384 180.058 177.584 0.150 0.000 1.186 38 A CA 1.283 53.485 52.037 0.274 0.000 0.616 38 A CB -0.661 18.531 19.000 0.319 0.000 0.823 38 A HN 0.182 nan 8.150 nan 0.000 0.442 39 V N -0.291 119.690 119.914 0.110 0.000 2.255 39 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 39 V C 2.395 178.422 176.094 -0.112 0.000 1.051 39 V CA 2.617 64.903 62.300 -0.023 0.000 1.018 39 V CB -1.191 30.538 31.823 -0.156 0.000 0.641 39 V HN 0.724 nan 8.190 nan 0.000 0.445 40 H N -0.267 118.752 119.070 -0.084 0.000 2.299 40 H HA -0.129 4.426 4.556 -0.001 0.000 0.302 40 H C 2.356 177.581 175.328 -0.173 0.000 1.078 40 H CA 1.944 57.922 56.048 -0.117 0.000 1.323 40 H CB -0.094 29.600 29.762 -0.115 0.000 1.381 40 H HN 0.230 nan 8.280 nan 0.000 0.498 41 K N 0.393 120.702 120.400 -0.152 0.000 2.063 41 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 41 K C 1.888 178.305 176.600 -0.305 0.000 1.048 41 K CA 0.993 57.028 56.287 -0.420 0.000 0.928 41 K CB -0.135 31.777 32.500 -0.981 0.000 0.713 41 K HN 0.195 nan 8.250 nan 0.000 0.442 42 L N -0.626 120.503 121.223 -0.157 0.000 2.240 42 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 42 L C 2.317 179.178 176.870 -0.015 0.000 1.106 42 L CA 0.785 55.587 54.840 -0.065 0.000 0.793 42 L CB -0.432 41.630 42.059 0.006 0.000 0.927 42 L HN 0.198 nan 8.230 nan 0.000 0.446 43 A N 1.104 123.899 122.820 -0.041 0.000 1.877 43 A HA -0.215 4.104 4.320 -0.000 0.000 0.216 43 A C 2.119 179.691 177.584 -0.020 0.000 1.186 43 A CA 1.775 53.790 52.037 -0.037 0.000 0.620 43 A CB -0.409 18.532 19.000 -0.099 0.000 0.822 43 A HN 0.569 nan 8.150 nan 0.000 0.443 44 E N 0.194 120.367 120.200 -0.045 0.000 2.358 44 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 44 E C 1.679 178.269 176.600 -0.017 0.000 1.010 44 E CA 0.623 57.002 56.400 -0.035 0.000 0.856 44 E CB -0.284 29.378 29.700 -0.063 0.000 0.795 44 E HN 0.603 nan 8.360 nan 0.000 0.504 45 L N -0.131 121.082 121.223 -0.017 0.000 2.179 45 L HA 0.105 4.445 4.340 -0.000 0.000 0.208 45 L C 1.774 178.694 176.870 0.083 0.000 1.096 45 L CA 1.135 55.984 54.840 0.015 0.000 0.779 45 L CB -0.113 41.937 42.059 -0.016 0.000 0.922 45 L HN 0.498 nan 8.230 nan 0.000 0.443 46 G N -1.207 107.665 108.800 0.119 0.000 2.613 46 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.199 46 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.199 46 G C 0.403 175.470 174.900 0.278 0.000 0.991 46 G CA -0.184 45.031 45.100 0.192 0.000 0.756 46 G HN 0.390 nan 8.290 nan 0.000 0.515 47 A N -0.156 122.834 122.820 0.285 0.000 2.555 47 A HA 0.465 4.785 4.320 -0.000 0.000 0.233 47 A C 0.770 178.528 177.584 0.289 0.000 1.060 47 A CA 1.286 53.551 52.037 0.382 0.000 0.759 47 A CB 0.232 19.471 19.000 0.398 0.000 0.995 47 A HN 1.230 nan 8.150 nan 0.000 0.506 48 Y N 1.966 122.368 120.300 0.171 0.000 2.230 48 Y HA 0.411 4.961 4.550 -0.001 0.000 0.294 48 Y C 1.139 177.061 175.900 0.037 0.000 1.120 48 Y CA 1.330 59.447 58.100 0.028 0.000 1.129 48 Y CB -0.196 38.198 38.460 -0.110 0.000 1.040 48 Y HN 0.846 nan 8.280 nan 0.000 0.519 49 G N -0.166 108.702 108.800 0.114 0.000 2.645 49 G HA2 0.435 4.395 3.960 -0.000 0.000 0.292 49 G HA3 0.435 4.395 3.960 -0.000 0.000 0.292 49 G C -2.099 172.928 174.900 0.211 0.000 1.415 49 G CA -0.633 44.478 45.100 0.018 0.000 0.785 49 G HN 0.213 nan 8.290 nan 0.000 0.483 50 I N 0.299 120.990 120.570 0.201 0.000 2.693 50 I HA 0.776 4.946 4.170 -0.000 0.000 0.303 50 I C 0.016 176.339 176.117 0.345 0.000 1.025 50 I CA -0.721 60.767 61.300 0.313 0.000 1.086 50 I CB 2.454 40.652 38.000 0.331 0.000 1.268 50 I HN 0.800 nan 8.210 nan 0.000 0.440 51 T N 2.771 117.543 114.554 0.363 0.000 2.906 51 T HA 0.754 5.104 4.350 -0.000 0.000 0.295 51 T C -0.813 174.191 174.700 0.507 0.000 1.075 51 T CA -0.580 61.700 62.100 0.300 0.000 1.005 51 T CB 1.944 70.897 68.868 0.140 0.000 1.136 51 T HN 0.544 nan 8.240 nan 0.000 0.498 52 F N -1.648 118.506 119.950 0.339 0.000 2.741 52 F HA 0.737 5.264 4.527 -0.001 0.000 0.313 52 F C -1.264 174.600 175.800 0.107 0.000 1.153 52 F CA -1.470 56.749 58.000 0.364 0.000 0.931 52 F CB 0.713 39.820 39.000 0.178 0.000 1.335 52 F HN 0.746 nan 8.300 nan 0.000 0.460 53 H N 1.131 120.399 119.070 0.331 0.000 2.463 53 H HA 0.245 4.800 4.556 -0.000 0.000 0.332 53 H C 0.304 175.805 175.328 0.290 0.000 1.127 53 H CA 0.205 56.312 56.048 0.098 0.000 1.238 53 H CB 1.395 31.170 29.762 0.021 0.000 1.478 53 H HN 0.712 nan 8.280 nan 0.000 0.499 54 D N 1.994 122.575 120.400 0.301 0.000 2.177 54 D HA -0.290 4.349 4.640 -0.000 0.000 0.189 54 D C 0.616 177.067 176.300 0.250 0.000 1.002 54 D CA 1.809 55.985 54.000 0.295 0.000 0.845 54 D CB -0.548 40.359 40.800 0.178 0.000 0.960 54 D HN 0.631 nan 8.370 nan 0.000 0.447 55 N N 0.282 119.096 118.700 0.190 0.000 2.571 55 N HA -0.048 4.692 4.740 -0.000 0.000 0.189 55 N C 0.721 176.333 175.510 0.169 0.000 1.154 55 N CA 0.539 53.686 53.050 0.160 0.000 0.907 55 N CB 0.130 38.704 38.487 0.145 0.000 0.977 55 N HN 0.229 nan 8.380 nan 0.000 0.449 56 D N 0.370 120.919 120.400 0.248 0.000 2.149 56 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 56 D C 1.748 178.121 176.300 0.122 0.000 0.972 56 D CA 0.670 54.832 54.000 0.270 0.000 0.835 56 D CB 0.094 41.164 40.800 0.450 0.000 0.966 56 D HN 0.202 nan 8.370 nan 0.000 0.476 57 L N -0.105 121.126 121.223 0.013 0.000 2.185 57 L HA 0.239 4.578 4.340 -0.000 0.000 0.198 57 L C 0.426 177.246 176.870 -0.083 0.000 1.079 57 L CA 0.761 55.489 54.840 -0.186 0.000 0.780 57 L CB 0.209 41.886 42.059 -0.636 0.000 0.955 57 L HN -0.201 nan 8.230 nan 0.000 0.462 58 I N 1.411 121.966 120.570 -0.024 0.000 2.312 58 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 58 I C -2.096 174.060 176.117 0.065 0.000 1.008 58 I CA -2.044 59.263 61.300 0.012 0.000 1.226 58 I CB 1.085 39.089 38.000 0.007 0.000 1.371 58 I HN 0.066 nan 8.210 nan 0.000 0.468 59 P HA -0.093 nan 4.420 nan 0.000 0.267 59 P C 0.555 177.950 177.300 0.158 0.000 1.201 59 P CA 0.098 63.269 63.100 0.118 0.000 0.775 59 P CB 0.494 32.251 31.700 0.094 0.000 0.854 60 F N 2.906 122.895 119.950 0.065 0.000 2.126 60 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 60 F C 1.409 177.245 175.800 0.060 0.000 1.096 60 F CA 2.074 60.120 58.000 0.077 0.000 1.255 60 F CB -0.183 38.886 39.000 0.115 0.000 0.997 60 F HN 0.284 nan 8.300 nan 0.000 0.479 61 D N 0.495 121.016 120.400 0.202 0.000 2.325 61 D HA 0.169 4.809 4.640 -0.000 0.000 0.225 61 D C 0.594 176.914 176.300 0.033 0.000 1.096 61 D CA 0.320 54.376 54.000 0.094 0.000 0.844 61 D CB -1.057 39.847 40.800 0.173 0.000 0.925 61 D HN 0.263 nan 8.370 nan 0.000 0.513 62 A N 1.093 123.925 122.820 0.020 0.000 2.546 62 A HA 0.389 4.709 4.320 -0.000 0.000 0.243 62 A C 1.075 178.653 177.584 -0.011 0.000 1.063 62 A CA 0.112 52.156 52.037 0.011 0.000 0.757 62 A CB -0.197 18.808 19.000 0.007 0.000 0.991 62 A HN 0.389 nan 8.150 nan 0.000 0.503 63 T N -0.281 114.272 114.554 -0.002 0.000 2.754 63 T HA 0.521 4.870 4.350 -0.000 0.000 0.286 63 T C 1.379 176.074 174.700 -0.008 0.000 0.997 63 T CA 0.412 62.507 62.100 -0.007 0.000 0.982 63 T CB 0.662 69.530 68.868 0.001 0.000 1.027 63 T HN 0.990 nan 8.240 nan 0.000 0.529 64 E N 0.347 120.542 120.200 -0.008 0.000 2.077 64 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 64 E C 2.463 179.067 176.600 0.006 0.000 0.989 64 E CA 1.825 58.224 56.400 -0.002 0.000 0.800 64 E CB -1.324 28.375 29.700 -0.001 0.000 0.746 64 E HN 0.940 nan 8.360 nan 0.000 0.452 65 A N 0.961 123.785 122.820 0.007 0.000 1.835 65 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 65 A C 2.224 179.816 177.584 0.012 0.000 1.199 65 A CA 1.927 53.970 52.037 0.011 0.000 0.615 65 A CB -0.593 18.413 19.000 0.010 0.000 0.838 65 A HN 0.575 nan 8.150 nan 0.000 0.444 66 E N -0.927 119.280 120.200 0.011 0.000 2.065 66 E HA -0.303 4.046 4.350 -0.000 0.000 0.201 66 E C 2.298 178.905 176.600 0.012 0.000 1.016 66 E CA 1.770 58.178 56.400 0.013 0.000 0.818 66 E CB -0.245 29.463 29.700 0.013 0.000 0.749 66 E HN 0.601 nan 8.360 nan 0.000 0.453 67 R N 1.007 121.512 120.500 0.008 0.000 2.096 67 R HA -0.246 4.094 4.340 -0.000 0.000 0.240 67 R C 2.138 178.447 176.300 0.014 0.000 1.139 67 R CA 1.981 58.085 56.100 0.006 0.000 0.952 67 R CB -0.083 30.219 30.300 0.003 0.000 0.854 67 R HN 0.044 nan 8.270 nan 0.000 0.436 68 E N 0.318 120.529 120.200 0.019 0.000 2.077 68 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 68 E C 1.811 178.429 176.600 0.030 0.000 0.989 68 E CA 1.276 57.691 56.400 0.026 0.000 0.800 68 E CB 0.027 29.742 29.700 0.025 0.000 0.746 68 E HN 0.148 nan 8.360 nan 0.000 0.452 69 K N 0.492 120.907 120.400 0.026 0.000 1.991 69 K HA -0.165 4.154 4.320 -0.000 0.000 0.212 69 K C 2.123 178.745 176.600 0.036 0.000 1.049 69 K CA 1.530 57.834 56.287 0.028 0.000 0.932 69 K CB -0.446 32.067 32.500 0.023 0.000 0.717 69 K HN 0.194 nan 8.250 nan 0.000 0.441 70 I N 1.410 121.996 120.570 0.027 0.000 2.151 70 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 70 I C 2.492 178.635 176.117 0.042 0.000 1.080 70 I CA 1.165 62.480 61.300 0.023 0.000 1.339 70 I CB -0.265 37.729 38.000 -0.011 0.000 1.039 70 I HN 0.188 nan 8.210 nan 0.000 0.409 71 L N 0.307 121.551 121.223 0.036 0.000 2.083 71 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 71 L C 2.610 179.547 176.870 0.111 0.000 1.083 71 L CA 1.655 56.537 54.840 0.071 0.000 0.752 71 L CB -1.025 41.067 42.059 0.055 0.000 0.899 71 L HN 0.360 nan 8.230 nan 0.000 0.433 72 G N -0.962 107.885 108.800 0.078 0.000 2.422 72 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.218 72 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.218 72 G C 1.152 176.093 174.900 0.069 0.000 1.140 72 G CA 0.502 45.642 45.100 0.066 0.000 0.775 72 G HN 0.272 nan 8.290 nan 0.000 0.545 73 D N -0.218 120.232 120.400 0.083 0.000 2.123 73 D HA -0.055 4.584 4.640 -0.000 0.000 0.200 73 D C 1.916 178.290 176.300 0.122 0.000 0.976 73 D CA 0.383 54.437 54.000 0.089 0.000 0.831 73 D CB -0.257 40.595 40.800 0.087 0.000 0.974 73 D HN 0.290 nan 8.370 nan 0.000 0.469 74 F N 1.457 121.397 119.950 -0.016 0.000 2.163 74 F HA -0.028 4.499 4.527 -0.001 0.000 0.297 74 F C 1.868 177.654 175.800 -0.024 0.000 1.094 74 F CA 1.209 59.188 58.000 -0.035 0.000 1.290 74 F CB -0.237 38.706 39.000 -0.095 0.000 1.017 74 F HN -0.116 nan 8.300 nan 0.000 0.483 75 N N -0.373 118.360 118.700 0.054 0.000 2.309 75 N HA -0.219 4.521 4.740 -0.000 0.000 0.182 75 N C 1.716 177.183 175.510 -0.071 0.000 1.018 75 N CA 0.797 53.833 53.050 -0.023 0.000 0.876 75 N CB -0.128 38.398 38.487 0.065 0.000 0.972 75 N HN 0.314 nan 8.380 nan 0.000 0.434 76 Q N 1.335 121.112 119.800 -0.038 0.000 1.993 76 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 76 Q C 2.024 177.980 176.000 -0.073 0.000 0.984 76 Q CA 1.933 57.719 55.803 -0.028 0.000 0.837 76 Q CB -0.444 28.302 28.738 0.013 0.000 0.902 76 Q HN 0.329 nan 8.270 nan 0.000 0.423 77 A N 0.421 123.181 122.820 -0.100 0.000 1.884 77 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 77 A C 2.190 179.570 177.584 -0.340 0.000 1.197 77 A CA 1.897 53.820 52.037 -0.190 0.000 0.637 77 A CB -1.170 17.727 19.000 -0.170 0.000 0.827 77 A HN 0.483 nan 8.150 nan 0.000 0.450 78 L N -0.813 120.186 121.223 -0.373 0.000 2.012 78 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 78 L C 3.259 179.997 176.870 -0.221 0.000 1.073 78 L CA 2.176 56.809 54.840 -0.346 0.000 0.748 78 L CB -0.747 41.082 42.059 -0.384 0.000 0.891 78 L HN 0.591 nan 8.230 nan 0.000 0.431 79 K N -0.293 120.010 120.400 -0.162 0.000 2.026 79 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 79 K C 1.715 178.255 176.600 -0.101 0.000 1.048 79 K CA 1.990 58.215 56.287 -0.104 0.000 0.929 79 K CB -1.042 31.419 32.500 -0.065 0.000 0.713 79 K HN 0.311 nan 8.250 nan 0.000 0.439 80 D N 0.210 120.545 120.400 -0.109 0.000 2.104 80 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 80 D C 2.238 178.459 176.300 -0.131 0.000 0.994 80 D CA 2.612 56.560 54.000 -0.086 0.000 0.830 80 D CB -0.387 40.391 40.800 -0.036 0.000 0.959 80 D HN 0.675 nan 8.370 nan 0.000 0.452 81 T N -3.822 110.594 114.554 -0.230 0.000 3.051 81 T HA 0.303 4.652 4.350 -0.000 0.000 0.255 81 T C 1.706 176.315 174.700 -0.151 0.000 1.085 81 T CA 1.007 62.977 62.100 -0.217 0.000 1.109 81 T CB 0.547 69.216 68.868 -0.331 0.000 0.921 81 T HN 0.239 nan 8.240 nan 0.000 0.488 82 G N 0.903 109.612 108.800 -0.151 0.000 2.176 82 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.253 82 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.253 82 G C -0.164 174.636 174.900 -0.167 0.000 0.979 82 G CA -0.015 45.007 45.100 -0.130 0.000 0.641 82 G HN 0.586 nan 8.290 nan 0.000 0.530 83 L N 0.958 122.066 121.223 -0.191 0.000 2.490 83 L HA 0.495 4.835 4.340 -0.000 0.000 0.274 83 L C 0.882 177.614 176.870 -0.230 0.000 1.201 83 L CA 0.622 55.334 54.840 -0.213 0.000 0.869 83 L CB 0.885 42.844 42.059 -0.167 0.000 1.123 83 L HN 0.446 nan 8.230 nan 0.000 0.484 84 K N 2.280 122.485 120.400 -0.324 0.000 2.109 84 K HA 0.581 4.900 4.320 -0.000 0.000 0.243 84 K C -1.131 175.400 176.600 -0.115 0.000 1.006 84 K CA -0.594 55.529 56.287 -0.274 0.000 0.917 84 K CB 1.257 33.459 32.500 -0.496 0.000 1.081 84 K HN 0.272 nan 8.250 nan 0.000 0.468 85 V N 4.652 124.561 119.914 -0.008 0.000 2.315 85 V HA 0.240 4.360 4.120 -0.000 0.000 0.265 85 V C -2.083 174.046 176.094 0.058 0.000 1.019 85 V CA -1.264 61.102 62.300 0.110 0.000 0.824 85 V CB 1.024 33.002 31.823 0.258 0.000 1.072 85 V HN 0.845 nan 8.190 nan 0.000 0.448 86 P HA 0.053 nan 4.420 nan 0.000 0.224 86 P C 0.285 177.582 177.300 -0.005 0.000 1.157 86 P CA 0.823 63.960 63.100 0.062 0.000 0.799 86 P CB 0.461 32.252 31.700 0.153 0.000 0.809 87 M N -0.295 119.257 119.600 -0.079 0.000 2.470 87 M HA 0.405 4.885 4.480 -0.000 0.000 0.285 87 M C -2.150 173.995 176.300 -0.259 0.000 1.213 87 M CA -1.048 54.117 55.300 -0.225 0.000 0.901 87 M CB 2.377 34.684 32.600 -0.488 0.000 1.718 87 M HN -0.402 nan 8.290 nan 0.000 0.469 88 V N 2.117 121.837 119.914 -0.324 0.000 2.876 88 V HA 0.845 4.965 4.120 -0.000 0.000 0.312 88 V C -0.427 175.352 176.094 -0.526 0.000 1.085 88 V CA -0.415 61.592 62.300 -0.488 0.000 0.945 88 V CB 2.199 33.777 31.823 -0.408 0.000 1.017 88 V HN 0.992 nan 8.190 nan 0.000 0.428 89 T N 1.686 115.922 114.554 -0.530 0.000 2.841 89 T HA 0.615 4.964 4.350 -0.000 0.000 0.296 89 T C -0.740 173.801 174.700 -0.266 0.000 1.166 89 T CA -0.216 61.532 62.100 -0.587 0.000 1.007 89 T CB 2.138 70.702 68.868 -0.508 0.000 1.253 89 T HN 0.727 nan 8.240 nan 0.000 0.511 90 T N 3.180 117.636 114.554 -0.164 0.000 2.895 90 T HA 0.464 4.814 4.350 -0.000 0.000 0.283 90 T C -0.303 174.376 174.700 -0.036 0.000 1.014 90 T CA -0.757 61.328 62.100 -0.026 0.000 1.037 90 T CB 0.971 69.834 68.868 -0.008 0.000 1.006 90 T HN 0.556 nan 8.240 nan 0.000 0.468 91 N N 2.737 121.321 118.700 -0.193 0.000 2.500 91 N HA 0.190 4.929 4.740 -0.000 0.000 0.236 91 N C -0.442 174.593 175.510 -0.791 0.000 1.022 91 N CA -0.403 52.226 53.050 -0.702 0.000 0.935 91 N CB 0.099 38.146 38.487 -0.733 0.000 1.147 91 N HN 0.562 nan 8.380 nan 0.000 0.512 92 L N 4.247 124.941 121.223 -0.881 0.000 3.062 92 L HA 0.285 4.624 4.340 -0.000 0.000 0.255 92 L C -0.008 176.382 176.870 -0.799 0.000 1.274 92 L CA -0.136 53.970 54.840 -1.223 0.000 1.047 92 L CB -0.390 41.115 42.059 -0.923 0.000 1.402 92 L HN 0.485 nan 8.230 nan 0.000 0.550 93 F N -5.304 114.470 119.950 -0.294 0.000 2.883 93 F HA 0.256 4.783 4.527 -0.000 0.000 0.351 93 F C 1.773 177.609 175.800 0.060 0.000 0.970 93 F CA -0.237 57.708 58.000 -0.092 0.000 1.130 93 F CB -0.281 38.641 39.000 -0.131 0.000 1.015 93 F HN -0.144 nan 8.300 nan 0.000 0.585 94 S N -0.762 114.868 115.700 -0.117 0.000 2.406 94 S HA -0.041 4.428 4.470 -0.000 0.000 0.224 94 S C 0.570 175.199 174.600 0.048 0.000 1.030 94 S CA 0.513 58.743 58.200 0.051 0.000 0.958 94 S CB -0.623 62.563 63.200 -0.024 0.000 0.811 94 S HN 0.521 nan 8.310 nan 0.000 0.489 95 H N 2.890 121.948 119.070 -0.020 0.000 2.815 95 H HA 0.117 4.673 4.556 -0.000 0.000 0.350 95 H C -1.921 173.334 175.328 -0.122 0.000 1.080 95 H CA -1.081 54.853 56.048 -0.190 0.000 1.433 95 H CB 0.697 30.148 29.762 -0.519 0.000 1.432 95 H HN -0.123 nan 8.280 nan 0.000 0.592 96 P HA -0.249 nan 4.420 nan 0.000 0.217 96 P C 1.615 178.865 177.300 -0.084 0.000 1.151 96 P CA 1.114 64.086 63.100 -0.214 0.000 0.849 96 P CB 0.102 31.608 31.700 -0.324 0.000 0.787 97 V N -1.047 118.871 119.914 0.007 0.000 2.317 97 V HA -0.252 3.868 4.120 -0.000 0.000 0.251 97 V C 1.593 177.558 176.094 -0.216 0.000 1.065 97 V CA 1.888 64.076 62.300 -0.186 0.000 1.049 97 V CB -1.084 30.463 31.823 -0.460 0.000 0.651 97 V HN -0.024 nan 8.190 nan 0.000 0.450 98 F N 1.562 121.577 119.950 0.108 0.000 2.795 98 F HA 0.084 4.610 4.527 -0.001 0.000 0.303 98 F C 2.093 177.910 175.800 0.027 0.000 1.186 98 F CA 0.708 58.748 58.000 0.067 0.000 1.415 98 F CB -1.018 38.011 39.000 0.048 0.000 1.106 98 F HN 0.371 nan 8.300 nan 0.000 0.558 99 K N -0.311 120.166 120.400 0.130 0.000 2.281 99 K HA -0.232 4.088 4.320 -0.000 0.000 0.203 99 K C 0.855 177.485 176.600 0.049 0.000 1.046 99 K CA 2.082 58.409 56.287 0.067 0.000 0.938 99 K CB -0.237 32.276 32.500 0.022 0.000 0.737 99 K HN 0.209 nan 8.250 nan 0.000 0.458 100 D N 0.046 120.489 120.400 0.072 0.000 2.469 100 D HA 0.204 4.844 4.640 -0.000 0.000 0.215 100 D C 0.044 176.387 176.300 0.072 0.000 1.154 100 D CA 0.652 54.685 54.000 0.054 0.000 0.832 100 D CB 1.051 41.889 40.800 0.063 0.000 1.008 100 D HN 0.472 nan 8.370 nan 0.000 0.506 101 G N -1.906 106.959 108.800 0.108 0.000 2.371 101 G HA2 0.285 4.245 3.960 -0.000 0.000 0.663 101 G HA3 0.285 4.245 3.960 -0.000 0.000 0.663 101 G C 0.397 175.442 174.900 0.242 0.000 1.311 101 G CA -0.331 44.828 45.100 0.098 0.000 0.985 101 G HN 0.285 nan 8.290 nan 0.000 0.566 102 G N -1.493 107.402 108.800 0.158 0.000 2.463 102 G HA2 0.460 4.420 3.960 -0.000 0.000 0.211 102 G HA3 0.460 4.420 3.960 -0.000 0.000 0.211 102 G C 1.363 176.466 174.900 0.338 0.000 1.881 102 G CA 1.036 46.292 45.100 0.260 0.000 0.722 102 G HN 0.531 nan 8.290 nan 0.000 0.709 103 F N 2.425 122.418 119.950 0.073 0.000 2.154 103 F HA -0.049 4.478 4.527 -0.000 0.000 0.301 103 F C 2.784 178.642 175.800 0.096 0.000 1.087 103 F CA 1.640 59.688 58.000 0.080 0.000 1.274 103 F CB -0.850 38.185 39.000 0.058 0.000 1.009 103 F HN 0.292 nan 8.300 nan 0.000 0.485 104 T N -3.713 111.015 114.554 0.290 0.000 3.248 104 T HA 0.242 4.592 4.350 -0.000 0.000 0.271 104 T C 0.559 175.380 174.700 0.202 0.000 1.005 104 T CA -0.132 62.108 62.100 0.233 0.000 0.902 104 T CB -0.274 68.766 68.868 0.286 0.000 1.102 104 T HN 0.001 nan 8.240 nan 0.000 0.548 105 S N 0.983 116.798 115.700 0.192 0.000 2.573 105 S HA 0.163 4.632 4.470 -0.000 0.000 0.277 105 S C 1.303 175.983 174.600 0.134 0.000 1.346 105 S CA -0.418 57.879 58.200 0.161 0.000 1.034 105 S CB 0.294 63.604 63.200 0.183 0.000 0.879 105 S HN 0.470 nan 8.310 nan 0.000 0.528 106 N N 1.751 120.516 118.700 0.109 0.000 2.300 106 N HA 0.010 4.749 4.740 -0.000 0.000 0.179 106 N C 0.103 175.659 175.510 0.075 0.000 1.016 106 N CA 0.526 53.629 53.050 0.088 0.000 0.876 106 N CB -0.216 38.318 38.487 0.079 0.000 0.979 106 N HN 0.657 nan 8.380 nan 0.000 0.432 107 D N 0.608 121.053 120.400 0.076 0.000 2.348 107 D HA 0.005 4.644 4.640 -0.000 0.000 0.253 107 D C 0.985 177.333 176.300 0.080 0.000 1.161 107 D CA -0.011 54.027 54.000 0.064 0.000 0.876 107 D CB 1.091 41.922 40.800 0.052 0.000 1.160 107 D HN 0.057 nan 8.370 nan 0.000 0.459 108 R N 2.212 122.752 120.500 0.066 0.000 2.090 108 R HA -0.123 4.216 4.340 -0.000 0.000 0.228 108 R C 2.166 178.515 176.300 0.082 0.000 1.110 108 R CA 1.432 57.575 56.100 0.071 0.000 0.973 108 R CB 0.075 30.406 30.300 0.053 0.000 0.869 108 R HN 0.533 nan 8.270 nan 0.000 0.440 109 S N 0.619 116.360 115.700 0.068 0.000 2.355 109 S HA -0.138 4.331 4.470 -0.000 0.000 0.222 109 S C 2.070 176.743 174.600 0.122 0.000 1.031 109 S CA 1.179 59.424 58.200 0.075 0.000 0.993 109 S CB -0.595 62.628 63.200 0.037 0.000 0.859 109 S HN 0.330 nan 8.310 nan 0.000 0.453 110 I N 2.303 122.942 120.570 0.114 0.000 2.145 110 I HA -0.287 3.882 4.170 -0.000 0.000 0.244 110 I C 3.088 179.381 176.117 0.293 0.000 1.075 110 I CA 1.861 63.271 61.300 0.183 0.000 1.332 110 I CB -0.510 37.562 38.000 0.121 0.000 1.033 110 I HN 0.303 nan 8.210 nan 0.000 0.410 111 R N 0.694 121.333 120.500 0.231 0.000 2.091 111 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 111 R C 2.455 178.892 176.300 0.229 0.000 1.136 111 R CA 1.493 57.738 56.100 0.242 0.000 0.959 111 R CB -0.426 29.977 30.300 0.171 0.000 0.856 111 R HN 0.489 nan 8.270 nan 0.000 0.437 112 R N -0.133 120.480 120.500 0.187 0.000 2.066 112 R HA -0.119 4.220 4.340 -0.000 0.000 0.232 112 R C 2.196 178.629 176.300 0.221 0.000 1.131 112 R CA 1.425 57.621 56.100 0.159 0.000 0.955 112 R CB -0.663 29.710 30.300 0.122 0.000 0.851 112 R HN 0.150 nan 8.270 nan 0.000 0.432 113 F N 2.229 122.254 119.950 0.125 0.000 2.065 113 F HA -0.230 4.297 4.527 -0.001 0.000 0.298 113 F C 2.431 178.378 175.800 0.245 0.000 1.112 113 F CA 1.513 59.598 58.000 0.142 0.000 1.212 113 F CB -0.667 38.388 39.000 0.091 0.000 0.975 113 F HN 0.034 nan 8.300 nan 0.000 0.476 114 A N 0.318 123.311 122.820 0.289 0.000 1.892 114 A HA -0.225 4.094 4.320 -0.000 0.000 0.218 114 A C 2.153 179.852 177.584 0.193 0.000 1.188 114 A CA 1.986 54.175 52.037 0.252 0.000 0.631 114 A CB -1.408 17.858 19.000 0.443 0.000 0.822 114 A HN 0.531 nan 8.150 nan 0.000 0.447 115 L N -0.412 120.967 121.223 0.261 0.000 2.093 115 L HA -0.018 4.321 4.340 -0.000 0.000 0.208 115 L C 2.674 179.585 176.870 0.069 0.000 1.085 115 L CA 2.093 57.063 54.840 0.216 0.000 0.755 115 L CB -0.909 41.187 42.059 0.062 0.000 0.904 115 L HN 0.361 nan 8.230 nan 0.000 0.435 116 A N -0.462 122.373 122.820 0.025 0.000 1.865 116 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 116 A C 2.470 180.093 177.584 0.065 0.000 1.191 116 A CA 2.122 54.177 52.037 0.030 0.000 0.623 116 A CB -0.718 18.331 19.000 0.081 0.000 0.826 116 A HN 0.486 nan 8.150 nan 0.000 0.444 117 K N -0.504 119.824 120.400 -0.120 0.000 2.103 117 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 117 K C 1.829 178.428 176.600 -0.002 0.000 1.048 117 K CA 1.586 57.786 56.287 -0.144 0.000 0.930 117 K CB -0.242 32.028 32.500 -0.383 0.000 0.716 117 K HN 0.282 nan 8.250 nan 0.000 0.444 118 V N 1.416 121.354 119.914 0.041 0.000 2.283 118 V HA -0.238 3.882 4.120 -0.000 0.000 0.243 118 V C 2.276 178.355 176.094 -0.026 0.000 1.039 118 V CA 1.473 63.842 62.300 0.113 0.000 1.016 118 V CB -0.321 31.657 31.823 0.258 0.000 0.650 118 V HN 0.298 nan 8.190 nan 0.000 0.449 119 L N -0.661 120.484 121.223 -0.130 0.000 1.971 119 L HA -0.285 4.054 4.340 -0.000 0.000 0.215 119 L C 2.535 179.214 176.870 -0.319 0.000 1.072 119 L CA 2.307 56.903 54.840 -0.407 0.000 0.758 119 L CB -0.976 40.723 42.059 -0.599 0.000 0.889 119 L HN 0.402 nan 8.230 nan 0.000 0.433 120 H N -0.948 118.037 119.070 -0.140 0.000 2.319 120 H HA -0.214 4.342 4.556 -0.000 0.000 0.297 120 H C 2.196 177.514 175.328 -0.016 0.000 1.097 120 H CA 2.051 58.068 56.048 -0.053 0.000 1.285 120 H CB -0.174 29.558 29.762 -0.052 0.000 1.368 120 H HN 0.275 nan 8.280 nan 0.000 0.495 121 N N 0.340 119.100 118.700 0.101 0.000 2.223 121 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 121 N C 1.599 177.106 175.510 -0.004 0.000 1.016 121 N CA 0.901 54.022 53.050 0.118 0.000 0.863 121 N CB -0.163 38.461 38.487 0.228 0.000 0.983 121 N HN 0.337 nan 8.380 nan 0.000 0.429 122 I N 0.328 120.764 120.570 -0.223 0.000 2.163 122 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 122 I C 1.599 177.566 176.117 -0.251 0.000 1.085 122 I CA 1.103 62.177 61.300 -0.377 0.000 1.347 122 I CB -0.345 37.520 38.000 -0.225 0.000 1.044 122 I HN 0.141 nan 8.210 nan 0.000 0.408 123 D N 0.836 121.199 120.400 -0.061 0.000 2.103 123 D HA -0.217 4.423 4.640 -0.000 0.000 0.190 123 D C 2.032 178.275 176.300 -0.096 0.000 0.997 123 D CA 1.359 55.328 54.000 -0.053 0.000 0.833 123 D CB -0.509 40.365 40.800 0.122 0.000 0.961 123 D HN 0.181 nan 8.370 nan 0.000 0.447 124 L N 0.917 122.145 121.223 0.008 0.000 2.012 124 L HA -0.162 4.177 4.340 -0.000 0.000 0.210 124 L C 2.178 179.068 176.870 0.033 0.000 1.073 124 L CA 2.247 57.126 54.840 0.065 0.000 0.748 124 L CB -0.828 41.317 42.059 0.144 0.000 0.891 124 L HN 0.012 nan 8.230 nan 0.000 0.431 125 A N -0.465 122.351 122.820 -0.006 0.000 1.917 125 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 125 A C 2.451 179.975 177.584 -0.099 0.000 1.182 125 A CA 2.277 54.305 52.037 -0.014 0.000 0.633 125 A CB -1.296 17.757 19.000 0.088 0.000 0.819 125 A HN 0.640 nan 8.150 nan 0.000 0.448 126 A N -0.080 122.569 122.820 -0.286 0.000 1.873 126 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 126 A C 1.888 179.374 177.584 -0.164 0.000 1.186 126 A CA 1.578 53.380 52.037 -0.391 0.000 0.616 126 A CB -0.596 17.716 19.000 -1.146 0.000 0.823 126 A HN 0.657 nan 8.150 nan 0.000 0.442 127 E N -0.292 119.851 120.200 -0.095 0.000 2.077 127 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 127 E C 1.828 178.454 176.600 0.043 0.000 0.989 127 E CA 1.279 57.682 56.400 0.004 0.000 0.800 127 E CB -0.319 29.412 29.700 0.052 0.000 0.746 127 E HN 0.466 nan 8.360 nan 0.000 0.452 128 M N -0.474 119.171 119.600 0.075 0.000 2.549 128 M HA -0.006 4.474 4.480 -0.000 0.000 0.260 128 M C 1.478 177.823 176.300 0.076 0.000 1.076 128 M CA 1.327 56.703 55.300 0.127 0.000 1.090 128 M CB -0.533 32.198 32.600 0.218 0.000 1.418 128 M HN 0.422 nan 8.290 nan 0.000 0.486 129 G N 0.490 109.309 108.800 0.032 0.000 2.143 129 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.249 129 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.249 129 G C 0.326 175.237 174.900 0.019 0.000 0.981 129 G CA 0.248 45.359 45.100 0.019 0.000 0.665 129 G HN 0.802 nan 8.290 nan 0.000 0.528 130 A N -0.189 122.642 122.820 0.018 0.000 2.462 130 A HA 0.594 4.913 4.320 -0.000 0.000 0.243 130 A C 1.318 178.913 177.584 0.018 0.000 1.076 130 A CA 0.868 52.914 52.037 0.016 0.000 0.773 130 A CB 0.363 19.363 19.000 -0.000 0.000 1.010 130 A HN 0.261 nan 8.150 nan 0.000 0.493 131 E N 0.892 121.109 120.200 0.028 0.000 2.276 131 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 131 E C 0.119 176.746 176.600 0.043 0.000 0.983 131 E CA 1.001 57.419 56.400 0.030 0.000 0.861 131 E CB 0.017 29.735 29.700 0.030 0.000 0.817 131 E HN 0.669 nan 8.360 nan 0.000 0.485 132 T N 0.613 115.186 114.554 0.031 0.000 2.856 132 T HA 0.475 4.824 4.350 -0.000 0.000 0.283 132 T C -0.925 173.796 174.700 0.035 0.000 1.008 132 T CA -0.551 61.568 62.100 0.032 0.000 0.997 132 T CB 1.308 70.143 68.868 -0.055 0.000 0.992 132 T HN -0.103 nan 8.240 nan 0.000 0.454 133 F N 3.216 123.145 119.950 -0.035 0.000 2.430 133 F HA 0.558 5.085 4.527 -0.000 0.000 0.362 133 F C -0.728 175.071 175.800 -0.001 0.000 1.103 133 F CA -0.883 57.097 58.000 -0.033 0.000 1.045 133 F CB 0.701 39.707 39.000 0.011 0.000 1.276 133 F HN 0.287 nan 8.300 nan 0.000 0.444 134 V N 6.976 126.578 119.914 -0.520 0.000 2.465 134 V HA 0.319 4.439 4.120 -0.000 0.000 0.279 134 V C 0.177 176.057 176.094 -0.357 0.000 1.045 134 V CA -0.357 61.755 62.300 -0.314 0.000 0.938 134 V CB 1.465 33.125 31.823 -0.271 0.000 0.986 134 V HN 0.627 nan 8.190 nan 0.000 0.467 135 M N 5.504 125.045 119.600 -0.098 0.000 2.072 135 M HA 0.293 4.773 4.480 -0.000 0.000 0.331 135 M C -1.223 175.120 176.300 0.072 0.000 1.004 135 M CA -0.213 55.062 55.300 -0.041 0.000 0.952 135 M CB 1.541 34.162 32.600 0.034 0.000 1.511 135 M HN 0.796 nan 8.290 nan 0.000 0.422 136 W N 3.914 125.146 121.300 -0.114 0.000 2.299 136 W HA 0.589 5.248 4.660 -0.001 0.000 0.319 136 W C 0.071 176.521 176.519 -0.115 0.000 1.008 136 W CA -0.918 56.372 57.345 -0.091 0.000 1.384 136 W CB 1.100 30.504 29.460 -0.094 0.000 1.220 136 W HN 0.754 nan 8.180 nan 0.000 0.402 137 G N 3.478 111.932 108.800 -0.577 0.000 3.316 137 G HA2 0.253 4.213 3.960 -0.000 0.000 0.255 137 G HA3 0.253 4.213 3.960 -0.000 0.000 0.255 137 G C 1.012 175.322 174.900 -0.982 0.000 0.880 137 G CA 0.037 44.760 45.100 -0.628 0.000 1.956 137 G HN 0.826 nan 8.290 nan 0.000 0.634 138 G N 0.698 108.444 108.800 -1.758 0.000 2.535 138 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.218 138 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.218 138 G C 1.608 176.042 174.900 -0.777 0.000 1.122 138 G CA 0.066 44.098 45.100 -1.779 0.000 0.769 138 G HN 0.419 nan 8.290 nan 0.000 0.549 139 R N 0.063 120.258 120.500 -0.508 0.000 2.437 139 R HA 0.125 4.465 4.340 -0.000 0.000 0.257 139 R C -0.352 175.795 176.300 -0.256 0.000 0.927 139 R CA -0.037 55.902 56.100 -0.268 0.000 1.078 139 R CB 0.529 30.771 30.300 -0.097 0.000 1.161 139 R HN 0.244 nan 8.270 nan 0.000 0.529 140 E N 1.450 121.458 120.200 -0.321 0.000 2.070 140 E HA 0.438 4.788 4.350 -0.000 0.000 0.282 140 E C 0.609 176.787 176.600 -0.703 0.000 1.104 140 E CA -0.061 56.173 56.400 -0.277 0.000 0.876 140 E CB 0.927 30.552 29.700 -0.125 0.000 1.055 140 E HN 0.360 nan 8.360 nan 0.000 0.401 141 G N 1.226 109.455 108.800 -0.951 0.000 2.404 141 G HA2 0.368 4.328 3.960 -0.000 0.000 0.253 141 G HA3 0.368 4.328 3.960 -0.000 0.000 0.253 141 G C -1.043 173.458 174.900 -0.664 0.000 1.253 141 G CA -0.049 44.227 45.100 -1.373 0.000 0.917 141 G HN 0.662 nan 8.290 nan 0.000 0.480 142 S N -1.721 113.710 115.700 -0.448 0.000 2.615 142 S HA 0.694 5.164 4.470 -0.000 0.000 0.269 142 S C -0.133 174.292 174.600 -0.292 0.000 1.161 142 S CA -0.092 57.959 58.200 -0.248 0.000 0.817 142 S CB 2.245 65.386 63.200 -0.099 0.000 1.131 142 S HN 0.546 nan 8.310 nan 0.000 0.467 143 E N -0.625 119.330 120.200 -0.409 0.000 2.290 143 E HA 0.322 4.672 4.350 -0.000 0.000 0.197 143 E C -0.923 175.237 176.600 -0.734 0.000 0.948 143 E CA 0.744 56.745 56.400 -0.666 0.000 0.895 143 E CB 0.112 29.183 29.700 -1.049 0.000 0.865 143 E HN 0.616 nan 8.360 nan 0.000 0.486 144 Y N 0.189 120.480 120.300 -0.014 0.000 2.393 144 Y HA 0.300 4.850 4.550 -0.001 0.000 0.341 144 Y C 0.676 176.585 175.900 0.016 0.000 0.988 144 Y CA -1.348 56.753 58.100 0.002 0.000 1.078 144 Y CB 1.206 39.669 38.460 0.005 0.000 1.203 144 Y HN -0.205 nan 8.280 nan 0.000 0.453 145 D N 1.976 122.471 120.400 0.157 0.000 2.264 145 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 145 D C 1.873 178.241 176.300 0.114 0.000 0.966 145 D CA 1.352 55.418 54.000 0.110 0.000 0.864 145 D CB -0.073 40.778 40.800 0.084 0.000 0.933 145 D HN 0.932 nan 8.370 nan 0.000 0.499 146 G N -0.277 108.597 108.800 0.122 0.000 3.042 146 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.212 146 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.212 146 G C 1.460 176.420 174.900 0.099 0.000 1.166 146 G CA -0.114 45.041 45.100 0.092 0.000 0.767 146 G HN 0.100 nan 8.290 nan 0.000 0.546 147 S N 0.025 115.803 115.700 0.131 0.000 2.481 147 S HA 0.122 4.592 4.470 -0.000 0.000 0.231 147 S C 0.827 175.499 174.600 0.120 0.000 0.996 147 S CA 0.752 59.030 58.200 0.129 0.000 0.942 147 S CB 0.152 63.447 63.200 0.157 0.000 0.768 147 S HN 0.114 nan 8.310 nan 0.000 0.520 148 K N 1.477 121.955 120.400 0.131 0.000 2.435 148 K HA 0.301 4.621 4.320 -0.000 0.000 0.251 148 K C -1.452 175.202 176.600 0.090 0.000 0.954 148 K CA -0.752 55.619 56.287 0.140 0.000 0.820 148 K CB 1.478 34.136 32.500 0.263 0.000 1.292 148 K HN -0.097 nan 8.250 nan 0.000 0.436 149 D N 3.537 123.971 120.400 0.057 0.000 2.428 149 D HA 0.041 4.681 4.640 -0.000 0.000 0.221 149 D C 0.783 177.070 176.300 -0.022 0.000 1.123 149 D CA -0.397 53.616 54.000 0.022 0.000 0.869 149 D CB 0.745 41.554 40.800 0.015 0.000 1.032 149 D HN 0.159 nan 8.370 nan 0.000 0.506 150 L N 3.949 125.149 121.223 -0.038 0.000 2.191 150 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 150 L C 2.023 178.798 176.870 -0.158 0.000 1.103 150 L CA 1.439 56.195 54.840 -0.140 0.000 0.769 150 L CB -1.234 40.782 42.059 -0.072 0.000 0.908 150 L HN 0.562 nan 8.230 nan 0.000 0.438 151 A N -0.739 122.034 122.820 -0.078 0.000 1.897 151 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 151 A C 2.463 180.012 177.584 -0.058 0.000 1.181 151 A CA 1.432 53.436 52.037 -0.055 0.000 0.620 151 A CB -0.580 18.405 19.000 -0.024 0.000 0.821 151 A HN 0.405 nan 8.150 nan 0.000 0.443 152 A N -0.080 122.711 122.820 -0.048 0.000 1.930 152 A HA 0.209 4.529 4.320 -0.000 0.000 0.217 152 A C 2.468 180.023 177.584 -0.049 0.000 1.175 152 A CA 1.877 53.896 52.037 -0.029 0.000 0.627 152 A CB -0.943 18.053 19.000 -0.007 0.000 0.815 152 A HN 1.004 nan 8.150 nan 0.000 0.443 153 A N -0.076 122.670 122.820 -0.125 0.000 1.908 153 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 153 A C 2.145 179.612 177.584 -0.195 0.000 1.181 153 A CA 1.632 53.545 52.037 -0.206 0.000 0.627 153 A CB -0.612 18.061 19.000 -0.545 0.000 0.818 153 A HN 0.482 nan 8.150 nan 0.000 0.445 154 L N -0.703 120.406 121.223 -0.189 0.000 2.109 154 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 154 L C 2.076 179.010 176.870 0.106 0.000 1.086 154 L CA 1.197 56.023 54.840 -0.023 0.000 0.760 154 L CB -0.591 41.475 42.059 0.012 0.000 0.910 154 L HN 0.268 nan 8.230 nan 0.000 0.437 155 D N -0.085 120.340 120.400 0.041 0.000 2.097 155 D HA -0.140 4.499 4.640 -0.000 0.000 0.195 155 D C 2.391 178.721 176.300 0.049 0.000 0.989 155 D CA 0.931 54.956 54.000 0.042 0.000 0.827 155 D CB -0.102 40.706 40.800 0.013 0.000 0.966 155 D HN 0.098 nan 8.370 nan 0.000 0.456 156 R N 0.181 120.704 120.500 0.039 0.000 2.081 156 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 156 R C 2.204 178.540 176.300 0.060 0.000 1.131 156 R CA 0.554 56.677 56.100 0.039 0.000 0.960 156 R CB -0.920 29.414 30.300 0.057 0.000 0.856 156 R HN 0.266 nan 8.270 nan 0.000 0.436 157 M N 0.716 120.393 119.600 0.128 0.000 2.065 157 M HA -0.158 4.322 4.480 -0.000 0.000 0.259 157 M C 2.292 178.781 176.300 0.314 0.000 1.069 157 M CA 1.750 57.185 55.300 0.226 0.000 1.110 157 M CB -0.324 32.335 32.600 0.100 0.000 1.328 157 M HN -0.040 nan 8.290 nan 0.000 0.405 158 R N -0.246 120.476 120.500 0.370 0.000 2.096 158 R HA -0.247 4.093 4.340 -0.000 0.000 0.240 158 R C 2.284 178.613 176.300 0.048 0.000 1.139 158 R CA 2.306 58.530 56.100 0.206 0.000 0.952 158 R CB -0.581 29.756 30.300 0.062 0.000 0.854 158 R HN 0.685 nan 8.270 nan 0.000 0.436 159 E N -1.023 119.174 120.200 -0.006 0.000 2.058 159 E HA -0.175 4.174 4.350 -0.000 0.000 0.194 159 E C 1.821 178.320 176.600 -0.168 0.000 0.997 159 E CA 1.559 57.919 56.400 -0.066 0.000 0.801 159 E CB -0.335 29.329 29.700 -0.059 0.000 0.746 159 E HN 0.532 nan 8.360 nan 0.000 0.450 160 G N 0.419 108.993 108.800 -0.377 0.000 2.421 160 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.216 160 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.216 160 G C 1.667 176.251 174.900 -0.527 0.000 1.171 160 G CA 0.974 45.523 45.100 -0.919 0.000 0.775 160 G HN 0.250 nan 8.290 nan 0.000 0.543 161 V N 1.047 120.886 119.914 -0.125 0.000 2.358 161 V HA -0.117 4.002 4.120 -0.000 0.000 0.246 161 V C 2.495 178.666 176.094 0.128 0.000 1.047 161 V CA 2.030 64.445 62.300 0.191 0.000 1.035 161 V CB -0.316 31.735 31.823 0.381 0.000 0.658 161 V HN 0.254 nan 8.190 nan 0.000 0.452 162 D N -0.232 120.217 120.400 0.081 0.000 2.183 162 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 162 D C 2.279 178.638 176.300 0.099 0.000 0.969 162 D CA 1.565 55.659 54.000 0.157 0.000 0.842 162 D CB -0.072 40.825 40.800 0.161 0.000 0.957 162 D HN 0.391 nan 8.370 nan 0.000 0.484 163 T N 0.584 115.145 114.554 0.011 0.000 2.746 163 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 163 T C 1.988 176.690 174.700 0.004 0.000 1.039 163 T CA 1.372 63.462 62.100 -0.016 0.000 1.142 163 T CB -0.129 68.694 68.868 -0.076 0.000 0.866 163 T HN 0.165 nan 8.240 nan 0.000 0.444 164 A N 1.252 124.089 122.820 0.028 0.000 1.930 164 A HA 0.245 4.564 4.320 -0.000 0.000 0.217 164 A C 2.597 180.232 177.584 0.084 0.000 1.175 164 A CA 1.668 53.752 52.037 0.078 0.000 0.627 164 A CB -0.942 18.159 19.000 0.169 0.000 0.815 164 A HN 0.499 nan 8.150 nan 0.000 0.443 165 A N -0.462 122.384 122.820 0.044 0.000 1.897 165 A HA 0.217 4.536 4.320 -0.000 0.000 0.215 165 A C 2.392 179.827 177.584 -0.248 0.000 1.181 165 A CA 1.715 53.730 52.037 -0.036 0.000 0.620 165 A CB -1.336 17.686 19.000 0.037 0.000 0.821 165 A HN 0.657 nan 8.150 nan 0.000 0.443 166 G N -1.347 107.239 108.800 -0.356 0.000 2.459 166 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 166 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 166 G C 1.559 176.370 174.900 -0.149 0.000 1.183 166 G CA 1.336 46.196 45.100 -0.400 0.000 0.776 166 G HN 0.530 nan 8.290 nan 0.000 0.552 167 Y N 1.362 121.567 120.300 -0.158 0.000 2.114 167 Y HA -0.167 4.383 4.550 -0.000 0.000 0.282 167 Y C 2.674 178.501 175.900 -0.121 0.000 1.165 167 Y CA 1.607 59.633 58.100 -0.122 0.000 1.148 167 Y CB -0.336 38.071 38.460 -0.089 0.000 0.972 167 Y HN 0.202 nan 8.280 nan 0.000 0.504 168 I N 0.087 120.617 120.570 -0.067 0.000 2.118 168 I HA -0.412 3.758 4.170 -0.000 0.000 0.241 168 I C 2.479 178.480 176.117 -0.193 0.000 1.070 168 I CA 1.941 63.193 61.300 -0.080 0.000 1.327 168 I CB -0.454 37.572 38.000 0.044 0.000 1.034 168 I HN 0.187 nan 8.210 nan 0.000 0.405 169 K N 0.517 120.816 120.400 -0.170 0.000 1.991 169 K HA -0.222 4.098 4.320 -0.000 0.000 0.212 169 K C 1.848 178.323 176.600 -0.207 0.000 1.049 169 K CA 2.014 58.207 56.287 -0.157 0.000 0.932 169 K CB -0.274 32.139 32.500 -0.145 0.000 0.717 169 K HN 0.246 nan 8.250 nan 0.000 0.441 170 D N 0.637 120.896 120.400 -0.234 0.000 2.133 170 D HA -0.165 4.474 4.640 -0.000 0.000 0.195 170 D C 1.638 177.722 176.300 -0.360 0.000 0.997 170 D CA 1.206 55.057 54.000 -0.248 0.000 0.840 170 D CB -0.004 40.671 40.800 -0.208 0.000 0.947 170 D HN 0.081 nan 8.370 nan 0.000 0.452 171 K N -0.503 119.544 120.400 -0.587 0.000 2.432 171 K HA 0.058 4.378 4.320 -0.000 0.000 0.196 171 K C 1.308 177.479 176.600 -0.716 0.000 1.038 171 K CA 0.699 56.486 56.287 -0.833 0.000 0.986 171 K CB 0.402 31.933 32.500 -1.615 0.000 0.782 171 K HN 0.243 nan 8.250 nan 0.000 0.485 172 G N 1.350 109.884 108.800 -0.443 0.000 2.148 172 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.254 172 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.254 172 G C -0.234 174.592 174.900 -0.124 0.000 0.981 172 G CA 0.060 45.014 45.100 -0.243 0.000 0.670 172 G HN 0.168 nan 8.290 nan 0.000 0.528 173 Y N 1.022 121.252 120.300 -0.116 0.000 2.526 173 Y HA 0.211 4.761 4.550 -0.000 0.000 0.330 173 Y C 1.326 177.190 175.900 -0.059 0.000 1.156 173 Y CA -0.937 57.110 58.100 -0.089 0.000 1.419 173 Y CB 0.305 38.698 38.460 -0.111 0.000 1.250 173 Y HN 0.187 nan 8.280 nan 0.000 0.540 174 N N 4.998 123.784 118.700 0.144 0.000 3.245 174 N HA 0.226 4.966 4.740 -0.000 0.000 0.296 174 N C -1.181 174.363 175.510 0.056 0.000 1.254 174 N CA 0.007 53.097 53.050 0.066 0.000 1.190 174 N CB 0.107 38.621 38.487 0.045 0.000 1.460 174 N HN 0.392 nan 8.380 nan 0.000 0.538 175 L N 1.008 122.275 121.223 0.073 0.000 2.431 175 L HA 0.489 4.829 4.340 -0.000 0.000 0.266 175 L C -0.290 176.645 176.870 0.108 0.000 0.978 175 L CA -0.692 54.197 54.840 0.082 0.000 0.822 175 L CB 2.568 44.679 42.059 0.086 0.000 1.310 175 L HN 0.115 nan 8.230 nan 0.000 0.409 176 R N 2.664 123.245 120.500 0.135 0.000 2.711 176 R HA 0.676 5.016 4.340 -0.000 0.000 0.284 176 R C -1.039 175.462 176.300 0.335 0.000 0.968 176 R CA -0.843 55.394 56.100 0.228 0.000 0.924 176 R CB 2.586 32.962 30.300 0.127 0.000 1.162 176 R HN 0.461 nan 8.270 nan 0.000 0.465 177 I N 1.615 122.417 120.570 0.386 0.000 2.396 177 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 177 I C -0.040 176.268 176.117 0.318 0.000 0.999 177 I CA -0.412 61.106 61.300 0.364 0.000 1.310 177 I CB 1.752 39.958 38.000 0.343 0.000 1.404 177 I HN 0.581 nan 8.210 nan 0.000 0.496 178 A N 7.743 130.702 122.820 0.231 0.000 2.311 178 A HA 0.697 5.017 4.320 -0.000 0.000 0.306 178 A C -0.645 177.013 177.584 0.123 0.000 1.189 178 A CA -0.548 51.589 52.037 0.166 0.000 0.791 178 A CB 0.734 19.867 19.000 0.222 0.000 1.172 178 A HN 0.654 nan 8.150 nan 0.000 0.481 179 L N 1.509 122.800 121.223 0.114 0.000 2.375 179 L HA 0.487 4.827 4.340 -0.000 0.000 0.271 179 L C 0.531 177.489 176.870 0.147 0.000 1.107 179 L CA -0.240 54.680 54.840 0.133 0.000 0.806 179 L CB 1.288 43.438 42.059 0.152 0.000 1.146 179 L HN 0.834 nan 8.230 nan 0.000 0.447 180 E N 4.195 124.508 120.200 0.188 0.000 2.220 180 E HA 0.382 4.732 4.350 -0.000 0.000 0.256 180 E C -2.547 174.260 176.600 0.346 0.000 0.881 180 E CA -1.900 54.658 56.400 0.264 0.000 0.766 180 E CB 1.997 31.867 29.700 0.284 0.000 1.187 180 E HN 0.248 nan 8.360 nan 0.000 0.419 181 P HA 0.254 nan 4.420 nan 0.000 0.276 181 P C -1.337 176.120 177.300 0.263 0.000 1.244 181 P CA -0.435 62.796 63.100 0.217 0.000 0.801 181 P CB 0.814 32.621 31.700 0.178 0.000 1.006 182 K N 1.762 122.224 120.400 0.103 0.000 2.579 182 K HA 0.231 4.550 4.320 -0.000 0.000 0.257 182 K C -2.465 174.086 176.600 -0.082 0.000 0.950 182 K CA -1.283 54.940 56.287 -0.106 0.000 0.862 182 K CB 1.862 34.253 32.500 -0.182 0.000 1.317 182 K HN 0.081 nan 8.250 nan 0.000 0.436 183 P HA -0.092 nan 4.420 nan 0.000 0.220 183 P C -0.711 176.523 177.300 -0.110 0.000 1.152 183 P CA 0.876 63.924 63.100 -0.087 0.000 0.812 183 P CB 0.025 31.694 31.700 -0.052 0.000 0.792 184 N N -1.484 117.151 118.700 -0.109 0.000 3.046 184 N HA 0.091 4.831 4.740 -0.000 0.000 0.243 184 N C -1.374 174.087 175.510 -0.082 0.000 1.452 184 N CA -0.513 52.473 53.050 -0.106 0.000 0.882 184 N CB 1.432 39.870 38.487 -0.081 0.000 1.425 184 N HN -0.141 nan 8.380 nan 0.000 0.517 185 E N -0.006 120.152 120.200 -0.071 0.000 7.439 185 E HA -0.086 4.263 4.350 -0.000 0.000 0.300 185 E C -2.080 174.527 176.600 0.011 0.000 0.813 185 E CA -0.145 56.238 56.400 -0.028 0.000 1.419 185 E CB 0.222 29.923 29.700 0.002 0.000 0.921 185 E HN 0.614 nan 8.360 nan 0.000 0.266 186 P HA -0.071 nan 4.420 nan 0.000 0.225 186 P C 0.294 177.538 177.300 -0.093 0.000 1.156 186 P CA 0.848 63.923 63.100 -0.042 0.000 0.787 186 P CB 0.216 31.904 31.700 -0.020 0.000 0.802 187 R N -0.452 119.959 120.500 -0.148 0.000 2.546 187 R HA 0.375 4.714 4.340 -0.000 0.000 0.266 187 R C 1.931 178.127 176.300 -0.173 0.000 1.086 187 R CA 0.018 56.006 56.100 -0.188 0.000 1.160 187 R CB -0.999 29.143 30.300 -0.264 0.000 1.138 187 R HN -0.020 nan 8.270 nan 0.000 0.567 188 G N -0.050 108.633 108.800 -0.195 0.000 2.408 188 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 188 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 188 G C -0.075 174.728 174.900 -0.160 0.000 1.150 188 G CA 0.722 45.722 45.100 -0.168 0.000 0.776 188 G HN 0.439 nan 8.290 nan 0.000 0.542 189 D N -0.647 119.628 120.400 -0.208 0.000 2.863 189 D HA 0.467 5.107 4.640 -0.000 0.000 0.245 189 D C -0.889 175.229 176.300 -0.302 0.000 1.211 189 D CA -0.349 53.532 54.000 -0.199 0.000 0.888 189 D CB 2.393 43.101 40.800 -0.153 0.000 1.483 189 D HN -0.011 nan 8.370 nan 0.000 0.533 190 I N 2.049 122.456 120.570 -0.271 0.000 2.460 190 I HA 0.301 4.471 4.170 -0.000 0.000 0.298 190 I C 0.048 176.011 176.117 -0.256 0.000 0.989 190 I CA -0.791 60.291 61.300 -0.362 0.000 1.173 190 I CB 1.098 38.926 38.000 -0.287 0.000 1.338 190 I HN 0.129 nan 8.210 nan 0.000 0.456 191 F N 5.330 125.178 119.950 -0.170 0.000 2.506 191 F HA 0.203 4.729 4.527 -0.000 0.000 0.351 191 F C 0.816 176.501 175.800 -0.191 0.000 1.136 191 F CA -0.653 57.245 58.000 -0.170 0.000 1.298 191 F CB -0.080 38.826 39.000 -0.156 0.000 1.145 191 F HN 0.245 nan 8.300 nan 0.000 0.593 192 L N 2.344 123.585 121.223 0.031 0.000 3.755 192 L HA -0.210 4.130 4.340 -0.000 0.000 0.587 192 L C -1.687 175.167 176.870 -0.026 0.000 1.235 192 L CA -0.470 54.368 54.840 -0.004 0.000 0.876 192 L CB -1.155 40.852 42.059 -0.086 0.000 1.431 192 L HN 0.480 nan 8.230 nan 0.000 0.840 193 P HA -0.082 nan 4.420 nan 0.000 0.221 193 P C 0.817 178.124 177.300 0.011 0.000 1.150 193 P CA 1.797 64.824 63.100 -0.122 0.000 0.800 193 P CB 0.192 31.752 31.700 -0.232 0.000 0.787 194 T N -5.171 109.469 114.554 0.144 0.000 2.864 194 T HA 0.373 4.723 4.350 -0.000 0.000 0.289 194 T C 1.129 175.960 174.700 0.219 0.000 1.082 194 T CA -0.688 61.542 62.100 0.216 0.000 1.009 194 T CB 1.214 70.240 68.868 0.263 0.000 1.234 194 T HN -0.279 nan 8.240 nan 0.000 0.526 195 V N 1.464 121.483 119.914 0.175 0.000 2.282 195 V HA -0.084 4.036 4.120 -0.000 0.000 0.249 195 V C 2.907 179.073 176.094 0.120 0.000 1.057 195 V CA 2.826 65.207 62.300 0.135 0.000 1.032 195 V CB -1.514 30.366 31.823 0.095 0.000 0.645 195 V HN 1.104 nan 8.190 nan 0.000 0.447 196 G N -1.005 107.854 108.800 0.099 0.000 2.553 196 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.218 196 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.218 196 G C 1.275 176.172 174.900 -0.006 0.000 1.195 196 G CA 1.531 46.639 45.100 0.013 0.000 0.779 196 G HN 0.651 nan 8.290 nan 0.000 0.577 197 H N 0.152 119.270 119.070 0.080 0.000 2.353 197 H HA 0.046 4.602 4.556 -0.000 0.000 0.300 197 H C 2.817 178.214 175.328 0.115 0.000 1.090 197 H CA 1.274 57.375 56.048 0.087 0.000 1.327 197 H CB -0.450 29.353 29.762 0.068 0.000 1.383 197 H HN 0.387 nan 8.280 nan 0.000 0.508 198 G N 0.615 109.548 108.800 0.221 0.000 2.453 198 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 198 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 198 G C 1.629 176.645 174.900 0.194 0.000 1.201 198 G CA 0.957 46.174 45.100 0.195 0.000 0.784 198 G HN 0.269 nan 8.290 nan 0.000 0.545 199 L N 0.925 122.223 121.223 0.126 0.000 2.013 199 L HA -0.162 4.177 4.340 -0.000 0.000 0.212 199 L C 3.455 180.381 176.870 0.093 0.000 1.073 199 L CA 1.275 56.167 54.840 0.087 0.000 0.753 199 L CB -0.626 41.478 42.059 0.074 0.000 0.890 199 L HN 0.314 nan 8.230 nan 0.000 0.432 200 A N 0.166 123.044 122.820 0.098 0.000 1.873 200 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 200 A C 2.217 179.880 177.584 0.132 0.000 1.193 200 A CA 2.041 54.130 52.037 0.087 0.000 0.629 200 A CB -1.045 17.992 19.000 0.060 0.000 0.826 200 A HN 0.430 nan 8.150 nan 0.000 0.447 201 F N 0.629 120.603 119.950 0.039 0.000 2.095 201 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 201 F C 1.966 177.784 175.800 0.030 0.000 1.104 201 F CA 1.886 59.910 58.000 0.041 0.000 1.232 201 F CB -0.322 38.717 39.000 0.065 0.000 0.987 201 F HN 0.202 nan 8.300 nan 0.000 0.475 202 I N 0.548 121.137 120.570 0.032 0.000 2.185 202 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 202 I C 2.066 178.099 176.117 -0.140 0.000 1.088 202 I CA 1.511 62.759 61.300 -0.087 0.000 1.347 202 I CB -0.563 37.443 38.000 0.011 0.000 1.041 202 I HN 0.156 nan 8.210 nan 0.000 0.415 203 E N 0.444 120.593 120.200 -0.086 0.000 2.463 203 E HA -0.175 4.175 4.350 -0.000 0.000 0.201 203 E C 1.734 178.265 176.600 -0.116 0.000 1.045 203 E CA 0.724 57.075 56.400 -0.082 0.000 0.872 203 E CB -0.156 29.520 29.700 -0.040 0.000 0.797 203 E HN 0.580 nan 8.360 nan 0.000 0.538 204 Q N -0.405 119.284 119.800 -0.184 0.000 2.319 204 Q HA 0.195 4.534 4.340 -0.000 0.000 0.209 204 Q C 0.720 176.574 176.000 -0.243 0.000 0.884 204 Q CA -0.019 55.668 55.803 -0.193 0.000 0.938 204 Q CB 0.667 29.291 28.738 -0.190 0.000 1.098 204 Q HN 0.277 nan 8.270 nan 0.000 0.517 205 L N 1.148 122.200 121.223 -0.285 0.000 2.371 205 L HA 0.126 4.466 4.340 -0.000 0.000 0.272 205 L C 1.854 178.618 176.870 -0.177 0.000 1.124 205 L CA -0.217 54.477 54.840 -0.244 0.000 0.816 205 L CB 0.789 42.698 42.059 -0.249 0.000 1.129 205 L HN 0.056 nan 8.230 nan 0.000 0.448 206 E N 1.414 121.497 120.200 -0.196 0.000 2.051 206 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 206 E C 0.533 176.879 176.600 -0.424 0.000 0.991 206 E CA 1.269 57.476 56.400 -0.323 0.000 0.799 206 E CB 0.223 29.658 29.700 -0.442 0.000 0.748 206 E HN 0.550 nan 8.360 nan 0.000 0.449 207 H N -1.217 117.835 119.070 -0.030 0.000 2.524 207 H HA 0.200 4.756 4.556 -0.001 0.000 0.297 207 H C 1.147 176.481 175.328 0.010 0.000 1.115 207 H CA 0.355 56.402 56.048 -0.001 0.000 1.027 207 H CB 0.377 30.151 29.762 0.020 0.000 1.591 207 H HN 0.168 nan 8.280 nan 0.000 0.543 208 G N 1.151 109.980 108.800 0.048 0.000 2.586 208 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 208 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 208 G C 1.440 176.388 174.900 0.079 0.000 1.128 208 G CA 0.602 45.723 45.100 0.034 0.000 0.774 208 G HN 0.468 nan 8.290 nan 0.000 0.543 209 D N 1.493 121.957 120.400 0.107 0.000 2.144 209 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 209 D C 2.156 178.593 176.300 0.227 0.000 0.984 209 D CA 0.963 55.044 54.000 0.135 0.000 0.834 209 D CB -0.460 40.398 40.800 0.097 0.000 0.955 209 D HN 0.590 nan 8.370 nan 0.000 0.465 210 I N -1.692 119.017 120.570 0.232 0.000 3.914 210 I HA 0.296 4.465 4.170 -0.000 0.000 0.333 210 I C -0.688 175.672 176.117 0.405 0.000 1.449 210 I CA -0.638 60.848 61.300 0.310 0.000 1.135 210 I CB 0.643 38.758 38.000 0.191 0.000 1.073 210 I HN -0.311 nan 8.210 nan 0.000 0.401 211 V N 1.656 121.732 119.914 0.270 0.000 2.444 211 V HA 0.880 5.000 4.120 -0.000 0.000 0.294 211 V C 0.532 176.467 176.094 -0.265 0.000 1.022 211 V CA -0.221 62.150 62.300 0.117 0.000 0.850 211 V CB 0.929 32.828 31.823 0.126 0.000 0.992 211 V HN 0.440 nan 8.190 nan 0.000 0.426 212 G N 3.679 112.085 108.800 -0.657 0.000 3.166 212 G HA2 0.722 4.682 3.960 -0.000 0.000 0.267 212 G HA3 0.722 4.682 3.960 -0.000 0.000 0.267 212 G C -1.466 173.168 174.900 -0.443 0.000 1.256 212 G CA -0.682 43.716 45.100 -1.170 0.000 0.859 212 G HN 0.437 nan 8.290 nan 0.000 0.590 213 L N 0.196 121.242 121.223 -0.295 0.000 2.332 213 L HA 0.529 4.869 4.340 -0.000 0.000 0.269 213 L C -0.837 176.093 176.870 0.100 0.000 1.016 213 L CA -0.696 54.132 54.840 -0.019 0.000 0.809 213 L CB 1.960 44.022 42.059 0.004 0.000 1.280 213 L HN 0.654 nan 8.230 nan 0.000 0.447 214 N N 2.085 120.868 118.700 0.138 0.000 2.752 214 N HA 0.300 5.040 4.740 -0.000 0.000 0.260 214 N C -2.708 172.901 175.510 0.165 0.000 1.562 214 N CA -1.338 51.823 53.050 0.185 0.000 0.788 214 N CB 0.994 39.606 38.487 0.209 0.000 1.192 214 N HN 0.133 nan 8.380 nan 0.000 0.503 215 P HA 0.144 nan 4.420 nan 0.000 0.275 215 P C -0.753 176.696 177.300 0.248 0.000 1.227 215 P CA 0.117 63.346 63.100 0.216 0.000 0.781 215 P CB 1.010 32.818 31.700 0.180 0.000 0.906 216 E N 1.221 121.529 120.200 0.180 0.000 2.187 216 E HA 0.225 4.575 4.350 -0.000 0.000 0.268 216 E C 0.473 176.920 176.600 -0.255 0.000 0.896 216 E CA -0.511 55.818 56.400 -0.118 0.000 0.766 216 E CB 0.995 30.379 29.700 -0.527 0.000 1.142 216 E HN 0.254 nan 8.360 nan 0.000 0.408 217 T N 2.931 117.025 114.554 -0.767 0.000 2.592 217 T HA -0.222 4.127 4.350 -0.000 0.000 0.267 217 T C 1.538 175.909 174.700 -0.549 0.000 1.060 217 T CA 1.798 63.090 62.100 -1.347 0.000 1.167 217 T CB -0.432 67.912 68.868 -0.874 0.000 0.863 217 T HN 0.737 nan 8.240 nan 0.000 0.431 218 G N 0.088 108.696 108.800 -0.320 0.000 2.422 218 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 218 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 218 G C 1.241 176.153 174.900 0.020 0.000 1.140 218 G CA 0.656 45.670 45.100 -0.144 0.000 0.775 218 G HN 0.652 nan 8.290 nan 0.000 0.545 219 H N -0.012 119.005 119.070 -0.088 0.000 2.357 219 H HA -0.025 4.530 4.556 -0.001 0.000 0.301 219 H C 2.553 177.898 175.328 0.029 0.000 1.082 219 H CA 0.868 56.903 56.048 -0.022 0.000 1.342 219 H CB 0.349 30.113 29.762 0.003 0.000 1.389 219 H HN 0.225 nan 8.280 nan 0.000 0.511 220 E N 1.102 121.430 120.200 0.213 0.000 2.077 220 E HA -0.152 4.197 4.350 -0.000 0.000 0.193 220 E C 2.067 178.741 176.600 0.123 0.000 0.989 220 E CA 0.859 57.382 56.400 0.205 0.000 0.800 220 E CB -0.214 29.700 29.700 0.356 0.000 0.746 220 E HN 0.620 nan 8.360 nan 0.000 0.452 221 Q N -0.291 119.553 119.800 0.073 0.000 2.437 221 Q HA 0.020 4.359 4.340 -0.000 0.000 0.210 221 Q C 1.965 177.970 176.000 0.009 0.000 0.972 221 Q CA 0.583 56.402 55.803 0.025 0.000 0.903 221 Q CB -0.131 28.596 28.738 -0.018 0.000 0.967 221 Q HN 0.282 nan 8.270 nan 0.000 0.486 222 M N -0.804 118.806 119.600 0.015 0.000 2.476 222 M HA -0.033 4.447 4.480 -0.000 0.000 0.262 222 M C 1.443 177.745 176.300 0.003 0.000 1.079 222 M CA 0.772 56.070 55.300 -0.003 0.000 1.104 222 M CB 0.344 32.940 32.600 -0.008 0.000 1.409 222 M HN 0.114 nan 8.290 nan 0.000 0.467 223 A N -0.571 122.261 122.820 0.020 0.000 2.503 223 A HA 0.510 4.830 4.320 -0.000 0.000 0.263 223 A C 1.343 178.941 177.584 0.023 0.000 1.258 223 A CA 0.315 52.365 52.037 0.021 0.000 0.936 223 A CB -0.421 18.602 19.000 0.039 0.000 1.070 223 A HN 0.536 nan 8.150 nan 0.000 0.522 224 G N 0.023 108.834 108.800 0.017 0.000 2.249 224 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.273 224 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.273 224 G C 0.122 175.029 174.900 0.013 0.000 1.036 224 G CA 0.711 45.816 45.100 0.009 0.000 0.824 224 G HN 0.493 nan 8.290 nan 0.000 0.504 225 L N -0.543 120.701 121.223 0.034 0.000 2.454 225 L HA 0.397 4.737 4.340 -0.000 0.000 0.256 225 L C 0.843 177.729 176.870 0.027 0.000 1.136 225 L CA -1.071 53.789 54.840 0.033 0.000 0.804 225 L CB 0.665 42.766 42.059 0.070 0.000 1.181 225 L HN 0.193 nan 8.230 nan 0.000 0.469 226 N N 0.584 119.266 118.700 -0.031 0.000 2.420 226 N HA 0.004 4.744 4.740 -0.000 0.000 0.249 226 N C 0.553 176.097 175.510 0.057 0.000 1.033 226 N CA -0.096 52.904 53.050 -0.083 0.000 0.944 226 N CB 0.764 39.001 38.487 -0.418 0.000 1.113 226 N HN 0.504 nan 8.380 nan 0.000 0.502 227 F N 3.931 123.870 119.950 -0.018 0.000 2.063 227 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 227 F C 2.048 177.883 175.800 0.057 0.000 1.109 227 F CA 1.881 59.900 58.000 0.031 0.000 1.212 227 F CB -0.707 38.323 39.000 0.050 0.000 0.973 227 F HN 0.489 nan 8.300 nan 0.000 0.480 228 T N -0.795 113.788 114.554 0.047 0.000 2.665 228 T HA -0.287 4.062 4.350 -0.000 0.000 0.268 228 T C 1.787 176.528 174.700 0.068 0.000 1.035 228 T CA 2.102 64.215 62.100 0.023 0.000 1.151 228 T CB -0.916 68.032 68.868 0.135 0.000 0.862 228 T HN 0.536 nan 8.240 nan 0.000 0.438 229 H N 0.199 119.232 119.070 -0.063 0.000 2.353 229 H HA 0.012 4.568 4.556 -0.000 0.000 0.300 229 H C 2.769 178.052 175.328 -0.075 0.000 1.090 229 H CA 0.538 56.548 56.048 -0.065 0.000 1.327 229 H CB -0.359 29.363 29.762 -0.067 0.000 1.383 229 H HN 0.440 nan 8.280 nan 0.000 0.508 230 G N 1.726 110.545 108.800 0.033 0.000 2.421 230 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 230 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 230 G C 1.772 176.605 174.900 -0.111 0.000 1.171 230 G CA 1.206 46.286 45.100 -0.033 0.000 0.775 230 G HN 0.528 nan 8.290 nan 0.000 0.543 231 I N -1.189 119.207 120.570 -0.290 0.000 2.676 231 I HA 0.250 4.420 4.170 -0.000 0.000 0.259 231 I C 2.718 178.811 176.117 -0.039 0.000 1.194 231 I CA 1.194 62.341 61.300 -0.254 0.000 1.473 231 I CB -0.208 37.474 38.000 -0.530 0.000 1.096 231 I HN 0.117 nan 8.210 nan 0.000 0.443 232 A N 0.799 123.643 122.820 0.040 0.000 1.933 232 A HA -0.227 4.092 4.320 -0.000 0.000 0.218 232 A C 2.455 180.158 177.584 0.198 0.000 1.175 232 A CA 1.882 54.057 52.037 0.230 0.000 0.628 232 A CB -0.685 18.450 19.000 0.226 0.000 0.814 232 A HN 0.651 nan 8.150 nan 0.000 0.444 233 Q N -0.903 118.957 119.800 0.101 0.000 2.137 233 Q HA -0.002 4.338 4.340 -0.000 0.000 0.198 233 Q C 2.224 178.367 176.000 0.240 0.000 0.960 233 Q CA 1.020 56.913 55.803 0.149 0.000 0.847 233 Q CB -0.249 28.526 28.738 0.060 0.000 0.915 233 Q HN 0.627 nan 8.270 nan 0.000 0.448 234 A N 0.869 123.777 122.820 0.146 0.000 1.877 234 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 234 A C 2.010 179.697 177.584 0.172 0.000 1.186 234 A CA 0.932 53.042 52.037 0.123 0.000 0.620 234 A CB -0.777 18.255 19.000 0.054 0.000 0.822 234 A HN 0.454 nan 8.150 nan 0.000 0.443 235 L N -2.191 119.162 121.223 0.216 0.000 2.017 235 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 235 L C 2.524 179.570 176.870 0.294 0.000 1.073 235 L CA 1.981 56.991 54.840 0.283 0.000 0.745 235 L CB -0.395 41.870 42.059 0.343 0.000 0.894 235 L HN 0.810 nan 8.230 nan 0.000 0.432 236 W N 0.499 121.855 121.300 0.092 0.000 2.363 236 W HA -0.229 4.431 4.660 -0.000 0.000 0.296 236 W C 2.220 178.742 176.519 0.006 0.000 1.212 236 W CA 1.717 59.053 57.345 -0.014 0.000 1.260 236 W CB -0.090 29.302 29.460 -0.115 0.000 1.131 236 W HN 0.116 nan 8.180 nan 0.000 0.530 237 A N 0.004 122.798 122.820 -0.043 0.000 2.208 237 A HA 0.029 4.349 4.320 -0.000 0.000 0.209 237 A C 0.735 178.269 177.584 -0.083 0.000 1.161 237 A CA 0.990 52.920 52.037 -0.178 0.000 0.782 237 A CB -0.580 18.439 19.000 0.031 0.000 0.816 237 A HN 0.421 nan 8.150 nan 0.000 0.477 238 E N -1.010 119.196 120.200 0.010 0.000 2.287 238 E HA -0.162 4.187 4.350 -0.000 0.000 0.229 238 E C -0.412 176.307 176.600 0.197 0.000 1.194 238 E CA 0.507 56.969 56.400 0.104 0.000 0.704 238 E CB -0.874 28.857 29.700 0.051 0.000 1.216 238 E HN 0.463 nan 8.360 nan 0.000 0.381 239 K N 0.152 120.644 120.400 0.152 0.000 2.501 239 K HA 0.151 4.471 4.320 -0.000 0.000 0.204 239 K C 0.049 176.681 176.600 0.054 0.000 1.067 239 K CA -0.393 55.908 56.287 0.023 0.000 1.060 239 K CB 0.516 32.961 32.500 -0.092 0.000 0.873 239 K HN 0.093 nan 8.250 nan 0.000 0.540 240 L N 2.019 123.401 121.223 0.265 0.000 2.375 240 L HA 0.243 4.583 4.340 -0.000 0.000 0.276 240 L C 0.321 177.532 176.870 0.567 0.000 1.162 240 L CA 0.024 55.035 54.840 0.284 0.000 0.991 240 L CB -0.341 41.826 42.059 0.181 0.000 1.315 240 L HN -0.092 nan 8.230 nan 0.000 0.431 241 F N 2.207 122.290 119.950 0.222 0.000 2.387 241 F HA 0.182 4.709 4.527 -0.000 0.000 0.294 241 F C 1.308 177.333 175.800 0.376 0.000 1.093 241 F CA 0.195 58.351 58.000 0.259 0.000 1.420 241 F CB -0.384 38.732 39.000 0.192 0.000 1.086 241 F HN 0.518 nan 8.300 nan 0.000 0.531 242 H N -1.884 117.422 119.070 0.393 0.000 2.948 242 H HA 0.507 5.063 4.556 -0.001 0.000 0.315 242 H C -1.422 173.958 175.328 0.087 0.000 1.360 242 H CA -0.743 55.465 56.048 0.266 0.000 1.125 242 H CB 2.288 32.152 29.762 0.170 0.000 1.844 242 H HN -0.066 nan 8.280 nan 0.000 0.529 243 I N 1.490 121.893 120.570 -0.279 0.000 2.827 243 I HA 0.186 4.356 4.170 -0.000 0.000 0.298 243 I C -1.587 174.476 176.117 -0.090 0.000 1.235 243 I CA -0.594 60.602 61.300 -0.175 0.000 1.021 243 I CB 2.297 40.068 38.000 -0.383 0.000 1.259 243 I HN 0.454 nan 8.210 nan 0.000 0.427 244 D N 7.350 127.752 120.400 0.004 0.000 2.440 244 D HA 0.495 5.134 4.640 -0.000 0.000 0.239 244 D C -0.912 175.284 176.300 -0.173 0.000 1.084 244 D CA 0.049 54.033 54.000 -0.027 0.000 0.843 244 D CB 1.874 42.678 40.800 0.007 0.000 1.097 244 D HN 0.295 nan 8.370 nan 0.000 0.531 245 L N 3.204 124.257 121.223 -0.284 0.000 2.309 245 L HA 0.558 4.898 4.340 -0.000 0.000 0.282 245 L C 0.349 177.214 176.870 -0.009 0.000 1.036 245 L CA -0.686 53.990 54.840 -0.274 0.000 0.806 245 L CB 0.944 42.598 42.059 -0.675 0.000 1.220 245 L HN 0.417 nan 8.230 nan 0.000 0.429 246 N N 1.391 120.160 118.700 0.116 0.000 3.427 246 N HA 0.563 5.303 4.740 -0.000 0.000 0.313 246 N C -1.038 174.534 175.510 0.102 0.000 1.491 246 N CA -0.525 52.606 53.050 0.135 0.000 0.870 246 N CB 1.123 39.628 38.487 0.029 0.000 1.763 246 N HN 0.529 nan 8.380 nan 0.000 0.502 247 G N -1.374 107.436 108.800 0.017 0.000 2.620 247 G HA2 0.562 4.522 3.960 -0.000 0.000 0.301 247 G HA3 0.562 4.522 3.960 -0.000 0.000 0.301 247 G C -1.853 173.008 174.900 -0.064 0.000 1.347 247 G CA -0.338 44.744 45.100 -0.030 0.000 0.971 247 G HN 0.648 nan 8.290 nan 0.000 0.488 248 Q N 0.032 119.781 119.800 -0.085 0.000 2.305 248 Q HA 0.544 4.883 4.340 -0.000 0.000 0.271 248 Q C -0.708 175.236 176.000 -0.094 0.000 1.046 248 Q CA -0.572 55.164 55.803 -0.111 0.000 0.798 248 Q CB 1.654 30.324 28.738 -0.114 0.000 1.286 248 Q HN 0.490 nan 8.270 nan 0.000 0.435 249 R N 2.641 123.076 120.500 -0.107 0.000 3.050 249 R HA 0.669 5.009 4.340 -0.000 0.000 0.275 249 R C -0.430 175.822 176.300 -0.081 0.000 1.373 249 R CA 0.109 56.162 56.100 -0.079 0.000 1.612 249 R CB 0.790 31.054 30.300 -0.061 0.000 1.218 249 R HN 0.931 nan 8.270 nan 0.000 0.621 250 G N 1.130 109.887 108.800 -0.072 0.000 2.603 250 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.686 250 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.686 250 G C -0.444 174.418 174.900 -0.064 0.000 1.286 250 G CA -1.151 43.914 45.100 -0.058 0.000 0.871 250 G HN 0.319 nan 8.290 nan 0.000 0.568 251 I N 2.137 122.683 120.570 -0.040 0.000 2.372 251 I HA 0.350 4.520 4.170 -0.000 0.000 0.298 251 I C 0.898 177.000 176.117 -0.025 0.000 1.137 251 I CA 0.514 61.796 61.300 -0.029 0.000 1.314 251 I CB -0.378 37.615 38.000 -0.012 0.000 1.444 251 I HN 0.815 nan 8.210 nan 0.000 0.541 252 K N 5.374 125.746 120.400 -0.047 0.000 2.522 252 K HA 0.259 4.579 4.320 -0.000 0.000 0.270 252 K C -0.723 175.860 176.600 -0.029 0.000 0.926 252 K CA -0.988 55.295 56.287 -0.006 0.000 0.730 252 K CB 0.549 33.046 32.500 -0.004 0.000 1.418 252 K HN 0.159 nan 8.250 nan 0.000 0.337 253 Y N 0.779 121.082 120.300 0.005 0.000 2.607 253 Y HA 0.145 4.695 4.550 -0.001 0.000 0.348 253 Y C 0.057 175.952 175.900 -0.008 0.000 1.261 253 Y CA -0.253 57.849 58.100 0.002 0.000 1.480 253 Y CB -0.000 38.472 38.460 0.021 0.000 1.358 253 Y HN 0.613 nan 8.280 nan 0.000 0.630 254 D N 2.086 122.470 120.400 -0.026 0.000 2.348 254 D HA 0.038 4.677 4.640 -0.000 0.000 0.259 254 D C 0.496 176.701 176.300 -0.158 0.000 1.296 254 D CA 0.284 54.230 54.000 -0.090 0.000 0.931 254 D CB 0.716 41.516 40.800 -0.001 0.000 1.067 254 D HN 0.725 nan 8.370 nan 0.000 0.503 255 Q N 1.973 121.570 119.800 -0.339 0.000 2.083 255 Q HA -0.076 4.263 4.340 -0.000 0.000 0.198 255 Q C -0.053 175.866 176.000 -0.135 0.000 0.969 255 Q CA 0.733 56.364 55.803 -0.287 0.000 0.838 255 Q CB 0.235 28.765 28.738 -0.347 0.000 0.900 255 Q HN 0.569 nan 8.270 nan 0.000 0.436 256 D N 0.256 120.578 120.400 -0.129 0.000 2.699 256 D HA -0.157 4.483 4.640 -0.000 0.000 0.239 256 D C -0.794 175.493 176.300 -0.022 0.000 1.136 256 D CA 0.628 54.568 54.000 -0.101 0.000 0.668 256 D CB -1.355 39.334 40.800 -0.185 0.000 1.060 256 D HN 0.210 nan 8.370 nan 0.000 0.429 257 L N -1.001 120.224 121.223 0.003 0.000 2.479 257 L HA 0.355 4.694 4.340 -0.000 0.000 0.249 257 L C 1.342 178.248 176.870 0.061 0.000 1.178 257 L CA -0.988 53.883 54.840 0.052 0.000 0.811 257 L CB 0.371 42.456 42.059 0.044 0.000 1.187 257 L HN -0.213 nan 8.230 nan 0.000 0.480 258 V N 0.768 120.630 119.914 -0.085 0.000 2.763 258 V HA -0.115 4.005 4.120 -0.000 0.000 0.306 258 V C 0.183 176.175 176.094 -0.170 0.000 1.059 258 V CA -0.032 62.056 62.300 -0.354 0.000 1.138 258 V CB 0.380 31.679 31.823 -0.872 0.000 0.940 258 V HN 0.379 nan 8.190 nan 0.000 0.489 259 F N 4.305 124.116 119.950 -0.233 0.000 2.612 259 F HA 0.435 4.962 4.527 -0.000 0.000 0.389 259 F C 1.253 177.040 175.800 -0.022 0.000 1.055 259 F CA 1.063 59.035 58.000 -0.047 0.000 1.232 259 F CB 0.106 39.191 39.000 0.142 0.000 1.044 259 F HN 0.801 nan 8.300 nan 0.000 0.560 260 G N 4.373 112.806 108.800 -0.611 0.000 2.195 260 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.246 260 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.246 260 G C 0.934 175.770 174.900 -0.106 0.000 0.984 260 G CA 0.284 45.103 45.100 -0.468 0.000 0.633 260 G HN 0.822 nan 8.290 nan 0.000 0.525 261 H N 0.631 119.582 119.070 -0.198 0.000 2.533 261 H HA 0.323 4.878 4.556 -0.000 0.000 0.271 261 H C 1.928 177.193 175.328 -0.105 0.000 1.000 261 H CA 0.382 56.356 56.048 -0.124 0.000 1.149 261 H CB 0.572 30.284 29.762 -0.084 0.000 1.375 261 H HN 0.515 nan 8.280 nan 0.000 0.582 262 G N 0.055 108.841 108.800 -0.024 0.000 3.434 262 G HA2 -0.063 3.896 3.960 -0.000 0.000 0.197 262 G HA3 -0.063 3.896 3.960 -0.000 0.000 0.197 262 G C -0.496 174.361 174.900 -0.072 0.000 1.559 262 G CA -0.278 44.790 45.100 -0.054 0.000 0.852 262 G HN 0.121 nan 8.290 nan 0.000 0.682 263 D N 0.770 121.129 120.400 -0.069 0.000 2.352 263 D HA 0.166 4.806 4.640 -0.000 0.000 0.245 263 D C 1.252 177.516 176.300 -0.061 0.000 1.224 263 D CA -0.516 53.455 54.000 -0.049 0.000 0.879 263 D CB 1.396 42.181 40.800 -0.025 0.000 1.057 263 D HN 0.024 nan 8.370 nan 0.000 0.491 264 L N 4.148 125.331 121.223 -0.067 0.000 1.988 264 L HA -0.120 4.219 4.340 -0.000 0.000 0.207 264 L C 2.131 178.994 176.870 -0.011 0.000 1.071 264 L CA 1.846 56.636 54.840 -0.083 0.000 0.744 264 L CB -0.871 41.127 42.059 -0.101 0.000 0.893 264 L HN 0.426 nan 8.230 nan 0.000 0.433 265 T N -1.547 113.029 114.554 0.037 0.000 2.720 265 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 265 T C 2.092 176.960 174.700 0.280 0.000 1.037 265 T CA 1.574 63.774 62.100 0.167 0.000 1.144 265 T CB -0.474 68.484 68.868 0.151 0.000 0.864 265 T HN 0.408 nan 8.240 nan 0.000 0.444 266 S N 0.807 116.615 115.700 0.178 0.000 2.368 266 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 266 S C 2.412 177.143 174.600 0.219 0.000 1.030 266 S CA 1.243 59.563 58.200 0.201 0.000 0.999 266 S CB -0.577 62.698 63.200 0.125 0.000 0.844 266 S HN 0.542 nan 8.310 nan 0.000 0.459 267 A N 0.980 123.862 122.820 0.103 0.000 1.865 267 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 267 A C 1.962 179.618 177.584 0.120 0.000 1.191 267 A CA 1.855 53.906 52.037 0.023 0.000 0.623 267 A CB -1.230 17.504 19.000 -0.443 0.000 0.826 267 A HN 0.671 nan 8.150 nan 0.000 0.444 268 F N -0.228 119.675 119.950 -0.079 0.000 2.065 268 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 268 F C 1.888 177.583 175.800 -0.176 0.000 1.112 268 F CA 1.854 59.744 58.000 -0.183 0.000 1.212 268 F CB -0.671 38.136 39.000 -0.320 0.000 0.975 268 F HN 0.194 nan 8.300 nan 0.000 0.476 269 F N 0.479 120.312 119.950 -0.195 0.000 2.293 269 F HA -0.137 4.389 4.527 -0.001 0.000 0.300 269 F C 2.539 178.272 175.800 -0.113 0.000 1.086 269 F CA 1.749 59.611 58.000 -0.230 0.000 1.375 269 F CB -1.266 37.709 39.000 -0.042 0.000 1.045 269 F HN -0.059 nan 8.300 nan 0.000 0.516 270 T N -0.561 114.101 114.554 0.180 0.000 2.737 270 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 270 T C 2.306 177.052 174.700 0.078 0.000 1.038 270 T CA 1.373 63.592 62.100 0.198 0.000 1.144 270 T CB -0.537 68.591 68.868 0.434 0.000 0.866 270 T HN -0.002 nan 8.240 nan 0.000 0.434 271 V N 1.868 121.797 119.914 0.025 0.000 2.287 271 V HA -0.229 3.890 4.120 -0.000 0.000 0.248 271 V C 2.352 178.335 176.094 -0.185 0.000 1.053 271 V CA 2.238 64.455 62.300 -0.138 0.000 1.027 271 V CB -0.733 30.936 31.823 -0.256 0.000 0.646 271 V HN 0.561 nan 8.190 nan 0.000 0.447 272 D N -0.477 119.732 120.400 -0.318 0.000 2.133 272 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 272 D C 2.084 178.297 176.300 -0.144 0.000 0.997 272 D CA 1.360 55.188 54.000 -0.287 0.000 0.840 272 D CB -0.152 40.358 40.800 -0.483 0.000 0.947 272 D HN 0.272 nan 8.370 nan 0.000 0.452 273 L N 0.258 121.411 121.223 -0.118 0.000 2.109 273 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 273 L C 2.125 178.902 176.870 -0.154 0.000 1.086 273 L CA 1.222 55.955 54.840 -0.179 0.000 0.760 273 L CB -0.685 41.288 42.059 -0.143 0.000 0.910 273 L HN 0.304 nan 8.230 nan 0.000 0.437 274 L N -0.663 120.526 121.223 -0.056 0.000 2.072 274 L HA -0.142 4.197 4.340 -0.000 0.000 0.205 274 L C 2.659 179.548 176.870 0.031 0.000 1.079 274 L CA 0.807 55.669 54.840 0.037 0.000 0.752 274 L CB -0.364 41.784 42.059 0.149 0.000 0.906 274 L HN 0.198 nan 8.230 nan 0.000 0.436 275 E N 0.134 120.338 120.200 0.007 0.000 2.021 275 E HA -0.070 4.280 4.350 -0.000 0.000 0.189 275 E C 1.766 178.345 176.600 -0.036 0.000 0.980 275 E CA 0.937 57.336 56.400 -0.002 0.000 0.803 275 E CB -0.362 29.339 29.700 0.003 0.000 0.766 275 E HN 0.425 nan 8.360 nan 0.000 0.449 276 N N 0.566 119.230 118.700 -0.060 0.000 2.412 276 N HA 0.042 4.781 4.740 -0.000 0.000 0.184 276 N C 1.110 176.571 175.510 -0.081 0.000 1.101 276 N CA 0.836 53.854 53.050 -0.054 0.000 0.881 276 N CB 0.788 39.248 38.487 -0.045 0.000 0.969 276 N HN 0.174 nan 8.380 nan 0.000 0.459 277 G N 1.291 109.996 108.800 -0.158 0.000 2.641 277 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 277 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 277 G C -0.627 174.067 174.900 -0.344 0.000 1.315 277 G CA -0.456 44.469 45.100 -0.291 0.000 0.907 277 G HN 0.160 nan 8.290 nan 0.000 0.572 278 F N 1.649 121.628 119.950 0.048 0.000 2.412 278 F HA 0.448 4.975 4.527 -0.001 0.000 0.348 278 F C -0.400 175.428 175.800 0.046 0.000 1.102 278 F CA -1.316 56.708 58.000 0.040 0.000 1.196 278 F CB 0.919 39.948 39.000 0.048 0.000 1.144 278 F HN 0.148 nan 8.300 nan 0.000 0.541 279 P HA -0.211 nan 4.420 nan 0.000 0.216 279 P C 0.621 178.064 177.300 0.238 0.000 1.154 279 P CA 1.583 64.763 63.100 0.134 0.000 0.865 279 P CB 0.193 31.854 31.700 -0.065 0.000 0.789 280 N N -1.028 117.807 118.700 0.224 0.000 2.268 280 N HA 0.201 4.941 4.740 -0.000 0.000 0.204 280 N C 0.863 176.486 175.510 0.189 0.000 1.124 280 N CA 0.850 54.037 53.050 0.228 0.000 0.838 280 N CB 0.408 38.999 38.487 0.174 0.000 0.994 280 N HN 0.138 nan 8.380 nan 0.000 0.489 281 G N -0.426 108.505 108.800 0.219 0.000 2.781 281 G HA2 0.248 4.208 3.960 -0.000 0.000 0.683 281 G HA3 0.248 4.208 3.960 -0.000 0.000 0.683 281 G C -0.121 174.923 174.900 0.240 0.000 1.390 281 G CA -0.494 44.724 45.100 0.197 0.000 0.850 281 G HN 0.646 nan 8.290 nan 0.000 0.557 282 G N -0.276 108.663 108.800 0.232 0.000 2.369 282 G HA2 0.669 4.628 3.960 -0.000 0.000 0.293 282 G HA3 0.669 4.628 3.960 -0.000 0.000 0.293 282 G C -2.487 172.583 174.900 0.283 0.000 1.301 282 G CA 0.433 45.681 45.100 0.246 0.000 0.913 282 G HN 1.448 nan 8.290 nan 0.000 0.540 283 P HA 0.386 nan 4.420 nan 0.000 0.271 283 P C -0.986 176.443 177.300 0.215 0.000 1.238 283 P CA 0.124 63.351 63.100 0.212 0.000 0.794 283 P CB 0.771 32.582 31.700 0.186 0.000 0.959 284 K N 0.478 120.951 120.400 0.120 0.000 2.422 284 K HA 0.235 4.555 4.320 -0.000 0.000 0.251 284 K C -1.066 175.580 176.600 0.076 0.000 0.933 284 K CA -0.810 55.513 56.287 0.060 0.000 0.798 284 K CB 1.801 34.308 32.500 0.012 0.000 1.238 284 K HN 0.471 nan 8.250 nan 0.000 0.428 285 Y N 1.972 122.249 120.300 -0.037 0.000 2.402 285 Y HA 0.028 4.577 4.550 -0.000 0.000 0.333 285 Y C 1.007 176.870 175.900 -0.062 0.000 1.076 285 Y CA 0.716 58.798 58.100 -0.030 0.000 1.299 285 Y CB 0.736 39.174 38.460 -0.037 0.000 1.197 285 Y HN 0.648 nan 8.280 nan 0.000 0.517 286 T N 1.438 115.524 114.554 -0.780 0.000 2.985 286 T HA 0.311 4.661 4.350 -0.000 0.000 0.254 286 T C 1.096 175.295 174.700 -0.836 0.000 1.021 286 T CA 0.188 61.882 62.100 -0.678 0.000 0.957 286 T CB -0.199 68.457 68.868 -0.353 0.000 1.047 286 T HN 0.760 nan 8.240 nan 0.000 0.511 287 G N 3.086 111.186 108.800 -1.166 0.000 2.527 287 G HA2 0.433 4.392 3.960 -0.000 0.000 0.279 287 G HA3 0.433 4.392 3.960 -0.000 0.000 0.279 287 G C -2.467 172.286 174.900 -0.245 0.000 1.374 287 G CA -0.979 43.810 45.100 -0.518 0.000 1.053 287 G HN 0.234 nan 8.290 nan 0.000 0.539 288 P HA 0.318 nan 4.420 nan 0.000 0.275 288 P C -0.706 176.544 177.300 -0.084 0.000 1.228 288 P CA -0.487 62.608 63.100 -0.008 0.000 0.786 288 P CB 0.778 32.533 31.700 0.091 0.000 0.927 289 R N 1.365 121.750 120.500 -0.193 0.000 2.391 289 R HA 0.242 4.582 4.340 -0.000 0.000 0.310 289 R C 0.230 176.171 176.300 -0.598 0.000 1.174 289 R CA -0.147 55.705 56.100 -0.413 0.000 1.118 289 R CB -0.926 29.042 30.300 -0.553 0.000 1.134 289 R HN 0.521 nan 8.270 nan 0.000 0.524 290 H N 3.190 121.855 119.070 -0.674 0.000 2.489 290 H HA 0.271 4.827 4.556 -0.000 0.000 0.322 290 H C -0.888 173.986 175.328 -0.757 0.000 1.091 290 H CA -0.604 55.098 56.048 -0.575 0.000 1.291 290 H CB 0.666 30.306 29.762 -0.203 0.000 1.436 290 H HN 0.251 nan 8.280 nan 0.000 0.480 291 F N 3.223 122.635 119.950 -0.897 0.000 2.411 291 F HA 0.118 4.644 4.527 -0.000 0.000 0.352 291 F C 0.249 175.696 175.800 -0.588 0.000 1.123 291 F CA -0.929 56.666 58.000 -0.675 0.000 1.044 291 F CB 1.286 39.867 39.000 -0.698 0.000 1.135 291 F HN 0.517 nan 8.300 nan 0.000 0.461 292 D N 4.289 124.587 120.400 -0.170 0.000 2.458 292 D HA 0.213 4.853 4.640 -0.000 0.000 0.258 292 D C -1.123 175.226 176.300 0.081 0.000 1.134 292 D CA -0.244 53.746 54.000 -0.017 0.000 0.915 292 D CB 0.079 40.956 40.800 0.128 0.000 1.028 292 D HN 0.367 nan 8.370 nan 0.000 0.508 293 Y N -0.050 120.196 120.300 -0.090 0.000 2.698 293 Y HA 0.715 5.265 4.550 -0.001 0.000 0.332 293 Y C -1.394 174.442 175.900 -0.107 0.000 1.119 293 Y CA -1.366 56.677 58.100 -0.095 0.000 1.109 293 Y CB 1.279 39.696 38.460 -0.072 0.000 1.308 293 Y HN -0.068 nan 8.280 nan 0.000 0.499 294 K N 2.032 122.065 120.400 -0.612 0.000 2.541 294 K HA 0.410 4.730 4.320 -0.000 0.000 0.250 294 K C -3.067 173.361 176.600 -0.287 0.000 0.950 294 K CA -1.958 53.973 56.287 -0.595 0.000 0.805 294 K CB 2.166 34.189 32.500 -0.796 0.000 1.166 294 K HN 0.387 nan 8.250 nan 0.000 0.430 295 P HA 0.002 nan 4.420 nan 0.000 0.263 295 P C -0.715 176.689 177.300 0.174 0.000 1.195 295 P CA 0.126 63.239 63.100 0.021 0.000 0.762 295 P CB 0.621 32.259 31.700 -0.102 0.000 0.799 296 S N 3.108 118.900 115.700 0.153 0.000 2.554 296 S HA -0.082 4.388 4.470 -0.000 0.000 0.290 296 S C 1.615 176.328 174.600 0.187 0.000 1.309 296 S CA -0.209 58.116 58.200 0.208 0.000 1.047 296 S CB 0.242 63.522 63.200 0.134 0.000 0.828 296 S HN 0.530 nan 8.310 nan 0.000 0.509 297 R N 0.929 121.565 120.500 0.227 0.000 2.328 297 R HA -0.082 4.257 4.340 -0.000 0.000 0.207 297 R C 1.512 177.787 176.300 -0.041 0.000 1.056 297 R CA 1.520 57.611 56.100 -0.015 0.000 1.016 297 R CB -1.027 29.223 30.300 -0.084 0.000 0.872 297 R HN 0.746 nan 8.270 nan 0.000 0.471 298 T N -2.637 111.921 114.554 0.007 0.000 3.023 298 T HA -0.009 4.340 4.350 -0.000 0.000 0.266 298 T C 0.076 174.762 174.700 -0.024 0.000 1.093 298 T CA 0.308 62.405 62.100 -0.004 0.000 1.129 298 T CB -0.063 68.816 68.868 0.019 0.000 0.899 298 T HN 0.122 nan 8.240 nan 0.000 0.491 299 D N 1.217 121.594 120.400 -0.039 0.000 2.210 299 D HA 0.607 5.247 4.640 -0.000 0.000 0.249 299 D C 0.636 176.864 176.300 -0.119 0.000 1.062 299 D CA -0.168 53.797 54.000 -0.059 0.000 0.891 299 D CB 1.302 42.072 40.800 -0.051 0.000 1.186 299 D HN 0.359 nan 8.370 nan 0.000 0.432 300 G N -0.051 108.695 108.800 -0.091 0.000 2.532 300 G HA2 0.097 4.057 3.960 -0.000 0.000 0.291 300 G HA3 0.097 4.057 3.960 -0.000 0.000 0.291 300 G C 0.275 175.081 174.900 -0.156 0.000 1.349 300 G CA -0.269 44.776 45.100 -0.092 0.000 1.038 300 G HN 0.505 nan 8.290 nan 0.000 0.518 301 Y N -0.495 119.772 120.300 -0.056 0.000 2.256 301 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 301 Y C 2.741 178.627 175.900 -0.023 0.000 1.155 301 Y CA 1.783 59.835 58.100 -0.079 0.000 1.203 301 Y CB 0.187 38.677 38.460 0.051 0.000 0.980 301 Y HN 0.397 nan 8.280 nan 0.000 0.530 302 D N -0.766 119.738 120.400 0.173 0.000 2.104 302 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 302 D C 2.383 178.728 176.300 0.076 0.000 0.994 302 D CA 1.549 55.653 54.000 0.175 0.000 0.830 302 D CB -0.593 40.283 40.800 0.127 0.000 0.959 302 D HN 0.465 nan 8.370 nan 0.000 0.452 303 G N 0.967 109.758 108.800 -0.014 0.000 2.469 303 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 303 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 303 G C 1.908 176.722 174.900 -0.144 0.000 1.136 303 G CA 0.790 45.855 45.100 -0.058 0.000 0.759 303 G HN 0.218 nan 8.290 nan 0.000 0.562 304 V N -0.237 119.472 119.914 -0.341 0.000 2.295 304 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 304 V C 2.459 178.270 176.094 -0.472 0.000 1.049 304 V CA 2.022 63.980 62.300 -0.569 0.000 1.024 304 V CB -0.680 30.530 31.823 -1.021 0.000 0.648 304 V HN 0.675 nan 8.190 nan 0.000 0.447 305 W N -0.376 120.935 121.300 0.018 0.000 2.476 305 W HA -0.022 4.638 4.660 -0.000 0.000 0.281 305 W C 2.234 178.728 176.519 -0.042 0.000 1.230 305 W CA 0.408 57.743 57.345 -0.016 0.000 1.287 305 W CB -0.466 29.000 29.460 0.011 0.000 1.108 305 W HN 0.202 nan 8.180 nan 0.000 0.567 306 D N 0.529 121.009 120.400 0.133 0.000 2.088 306 D HA -0.223 4.417 4.640 -0.000 0.000 0.191 306 D C 2.398 178.695 176.300 -0.005 0.000 0.992 306 D CA 2.516 56.552 54.000 0.060 0.000 0.831 306 D CB -0.841 39.989 40.800 0.049 0.000 0.973 306 D HN 0.055 nan 8.370 nan 0.000 0.447 307 S N 0.396 116.081 115.700 -0.025 0.000 2.370 307 S HA -0.181 4.288 4.470 -0.000 0.000 0.226 307 S C 2.167 176.655 174.600 -0.186 0.000 1.033 307 S CA 1.784 59.941 58.200 -0.072 0.000 1.011 307 S CB -0.511 62.731 63.200 0.071 0.000 0.852 307 S HN 0.254 nan 8.310 nan 0.000 0.457 308 A N 2.310 125.074 122.820 -0.094 0.000 1.877 308 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 308 A C 2.259 179.727 177.584 -0.193 0.000 1.186 308 A CA 1.908 53.828 52.037 -0.195 0.000 0.620 308 A CB -0.879 17.964 19.000 -0.263 0.000 0.822 308 A HN 0.686 nan 8.150 nan 0.000 0.443 309 K N -0.289 120.048 120.400 -0.106 0.000 2.009 309 K HA -0.111 4.209 4.320 -0.000 0.000 0.210 309 K C 2.138 178.659 176.600 -0.131 0.000 1.049 309 K CA 1.460 57.705 56.287 -0.070 0.000 0.929 309 K CB -0.411 32.088 32.500 -0.003 0.000 0.714 309 K HN 0.336 nan 8.250 nan 0.000 0.440 310 A N 1.616 124.341 122.820 -0.158 0.000 1.940 310 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 310 A C 1.881 179.276 177.584 -0.315 0.000 1.176 310 A CA 1.858 53.785 52.037 -0.183 0.000 0.631 310 A CB -0.754 18.143 19.000 -0.172 0.000 0.814 310 A HN 0.440 nan 8.150 nan 0.000 0.446 311 N N -0.199 118.178 118.700 -0.538 0.000 2.043 311 N HA -0.163 4.577 4.740 -0.000 0.000 0.193 311 N C 1.831 176.854 175.510 -0.811 0.000 1.037 311 N CA 2.032 54.544 53.050 -0.896 0.000 0.851 311 N CB -0.402 37.098 38.487 -1.645 0.000 1.027 311 N HN 0.599 nan 8.380 nan 0.000 0.422 312 M N -0.103 119.059 119.600 -0.731 0.000 2.175 312 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 312 M C 2.399 178.566 176.300 -0.221 0.000 1.063 312 M CA 0.835 55.698 55.300 -0.728 0.000 1.119 312 M CB -0.265 31.998 32.600 -0.561 0.000 1.377 312 M HN -0.004 nan 8.290 nan 0.000 0.415 313 S N 0.359 115.987 115.700 -0.120 0.000 2.356 313 S HA -0.104 4.365 4.470 -0.000 0.000 0.223 313 S C 1.991 176.619 174.600 0.047 0.000 1.032 313 S CA 1.185 59.383 58.200 -0.003 0.000 1.005 313 S CB 0.004 63.190 63.200 -0.024 0.000 0.867 313 S HN 0.296 nan 8.310 nan 0.000 0.449 314 M N -0.129 119.487 119.600 0.027 0.000 2.067 314 M HA -0.071 4.409 4.480 -0.000 0.000 0.260 314 M C 1.982 178.399 176.300 0.196 0.000 1.069 314 M CA 1.551 56.895 55.300 0.072 0.000 1.117 314 M CB -1.544 31.074 32.600 0.031 0.000 1.334 314 M HN 0.491 nan 8.290 nan 0.000 0.407 315 Y N 1.064 121.506 120.300 0.238 0.000 2.128 315 Y HA -0.228 4.322 4.550 -0.001 0.000 0.284 315 Y C 2.232 178.319 175.900 0.312 0.000 1.154 315 Y CA 1.808 60.149 58.100 0.401 0.000 1.149 315 Y CB -0.425 38.291 38.460 0.427 0.000 0.976 315 Y HN 0.109 nan 8.280 nan 0.000 0.505 316 L N -0.842 120.658 121.223 0.461 0.000 2.046 316 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 316 L C 2.485 179.469 176.870 0.189 0.000 1.077 316 L CA 1.246 56.298 54.840 0.354 0.000 0.747 316 L CB -0.708 41.562 42.059 0.351 0.000 0.896 316 L HN 0.293 nan 8.230 nan 0.000 0.432 317 L N -0.504 120.801 121.223 0.137 0.000 2.042 317 L HA -0.266 4.073 4.340 -0.000 0.000 0.210 317 L C 2.527 179.439 176.870 0.070 0.000 1.076 317 L CA 1.350 56.239 54.840 0.082 0.000 0.749 317 L CB -0.312 41.779 42.059 0.053 0.000 0.893 317 L HN 0.256 nan 8.230 nan 0.000 0.432 318 L N -0.488 120.773 121.223 0.064 0.000 2.005 318 L HA -0.254 4.086 4.340 -0.000 0.000 0.207 318 L C 2.683 179.594 176.870 0.068 0.000 1.072 318 L CA 1.396 56.281 54.840 0.076 0.000 0.744 318 L CB -0.583 41.499 42.059 0.039 0.000 0.895 318 L HN 0.257 nan 8.230 nan 0.000 0.433 319 K N 0.572 120.966 120.400 -0.010 0.000 2.044 319 K HA -0.302 4.018 4.320 -0.000 0.000 0.210 319 K C 2.058 178.702 176.600 0.073 0.000 1.049 319 K CA 2.178 58.469 56.287 0.006 0.000 0.927 319 K CB -0.155 32.384 32.500 0.065 0.000 0.713 319 K HN 0.342 nan 8.250 nan 0.000 0.443 320 E N 0.492 120.748 120.200 0.095 0.000 2.038 320 E HA -0.262 4.087 4.350 -0.000 0.000 0.195 320 E C 2.132 178.800 176.600 0.113 0.000 1.000 320 E CA 1.413 57.870 56.400 0.096 0.000 0.803 320 E CB -0.028 29.726 29.700 0.090 0.000 0.750 320 E HN 0.297 nan 8.360 nan 0.000 0.448 321 R N 0.043 120.621 120.500 0.131 0.000 2.081 321 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 321 R C 2.455 178.939 176.300 0.307 0.000 1.131 321 R CA 1.434 57.639 56.100 0.175 0.000 0.960 321 R CB -0.372 29.978 30.300 0.083 0.000 0.856 321 R HN 0.274 nan 8.270 nan 0.000 0.436 322 A N 0.549 123.581 122.820 0.353 0.000 1.969 322 A HA -0.092 4.227 4.320 -0.000 0.000 0.218 322 A C 2.026 179.697 177.584 0.144 0.000 1.169 322 A CA 1.141 53.313 52.037 0.224 0.000 0.635 322 A CB -0.348 18.568 19.000 -0.140 0.000 0.810 322 A HN 0.197 nan 8.150 nan 0.000 0.445 323 L N -1.348 119.933 121.223 0.095 0.000 2.209 323 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 323 L C 2.916 179.815 176.870 0.048 0.000 1.094 323 L CA 0.734 55.606 54.840 0.053 0.000 0.790 323 L CB -0.441 41.644 42.059 0.043 0.000 0.932 323 L HN 0.351 nan 8.230 nan 0.000 0.447 324 A N 0.078 122.944 122.820 0.076 0.000 1.969 324 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 324 A C 2.144 179.643 177.584 -0.141 0.000 1.169 324 A CA 1.207 53.273 52.037 0.049 0.000 0.635 324 A CB -0.630 18.460 19.000 0.151 0.000 0.810 324 A HN 0.403 nan 8.150 nan 0.000 0.445 325 F N 0.704 120.401 119.950 -0.422 0.000 2.113 325 F HA -0.072 4.455 4.527 -0.000 0.000 0.297 325 F C 2.112 177.769 175.800 -0.239 0.000 1.103 325 F CA 1.511 59.146 58.000 -0.608 0.000 1.248 325 F CB -0.066 38.817 39.000 -0.194 0.000 0.999 325 F HN 0.057 nan 8.300 nan 0.000 0.475 326 R N 0.441 120.756 120.500 -0.309 0.000 2.240 326 R HA 0.230 4.570 4.340 -0.000 0.000 0.203 326 R C 2.133 178.344 176.300 -0.147 0.000 1.011 326 R CA 0.858 56.773 56.100 -0.309 0.000 1.007 326 R CB -1.392 28.791 30.300 -0.194 0.000 0.911 326 R HN 0.397 nan 8.270 nan 0.000 0.468 327 A N 1.078 123.841 122.820 -0.095 0.000 1.970 327 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 327 A C 0.736 178.308 177.584 -0.020 0.000 1.170 327 A CA 0.207 52.223 52.037 -0.035 0.000 0.645 327 A CB -0.183 18.813 19.000 -0.006 0.000 0.816 327 A HN 0.104 nan 8.150 nan 0.000 0.447 328 D N 0.072 120.451 120.400 -0.035 0.000 2.382 328 D HA 0.147 4.786 4.640 -0.000 0.000 0.259 328 D C -1.612 174.705 176.300 0.029 0.000 1.224 328 D CA -1.873 52.148 54.000 0.034 0.000 0.894 328 D CB 1.072 41.932 40.800 0.101 0.000 1.127 328 D HN 0.017 nan 8.370 nan 0.000 0.487 329 P HA -0.165 nan 4.420 nan 0.000 0.216 329 P C 1.095 178.430 177.300 0.057 0.000 1.153 329 P CA 1.112 64.237 63.100 0.041 0.000 0.858 329 P CB 0.326 32.050 31.700 0.040 0.000 0.789 330 E N -0.517 119.731 120.200 0.080 0.000 2.077 330 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 330 E C 1.836 178.502 176.600 0.111 0.000 0.989 330 E CA 1.060 57.518 56.400 0.097 0.000 0.800 330 E CB -0.841 28.930 29.700 0.117 0.000 0.746 330 E HN -0.088 nan 8.360 nan 0.000 0.452 331 V N 0.885 120.865 119.914 0.111 0.000 2.358 331 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 331 V C 2.359 178.477 176.094 0.040 0.000 1.047 331 V CA 1.742 64.086 62.300 0.074 0.000 1.035 331 V CB -0.508 31.281 31.823 -0.056 0.000 0.658 331 V HN 0.326 nan 8.190 nan 0.000 0.452 332 Q N -0.252 119.573 119.800 0.042 0.000 2.124 332 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 332 Q C 2.212 178.304 176.000 0.153 0.000 0.977 332 Q CA 1.566 57.437 55.803 0.114 0.000 0.850 332 Q CB -0.216 28.568 28.738 0.077 0.000 0.901 332 Q HN 0.716 nan 8.270 nan 0.000 0.429 333 E N 0.381 120.644 120.200 0.105 0.000 2.031 333 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 333 E C 1.940 178.610 176.600 0.116 0.000 0.994 333 E CA 1.019 57.477 56.400 0.097 0.000 0.800 333 E CB -0.018 29.725 29.700 0.071 0.000 0.752 333 E HN 0.332 nan 8.360 nan 0.000 0.447 334 A N 0.753 123.644 122.820 0.118 0.000 1.917 334 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 334 A C 2.163 179.829 177.584 0.137 0.000 1.182 334 A CA 1.841 53.953 52.037 0.124 0.000 0.633 334 A CB -0.561 18.526 19.000 0.145 0.000 0.819 334 A HN 0.255 nan 8.150 nan 0.000 0.448 335 M N -0.984 118.705 119.600 0.148 0.000 2.108 335 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 335 M C 2.358 178.760 176.300 0.170 0.000 1.066 335 M CA 1.941 57.305 55.300 0.106 0.000 1.107 335 M CB -0.278 32.357 32.600 0.059 0.000 1.356 335 M HN 0.405 nan 8.290 nan 0.000 0.406 336 K N -0.039 120.548 120.400 0.312 0.000 2.031 336 K HA -0.097 4.222 4.320 -0.000 0.000 0.205 336 K C 1.758 178.463 176.600 0.174 0.000 1.049 336 K CA 1.717 58.205 56.287 0.334 0.000 0.939 336 K CB -0.250 32.398 32.500 0.246 0.000 0.717 336 K HN 0.240 nan 8.250 nan 0.000 0.438 337 T N 1.015 115.636 114.554 0.113 0.000 2.720 337 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 337 T C 1.879 176.588 174.700 0.016 0.000 1.037 337 T CA 1.885 64.013 62.100 0.046 0.000 1.144 337 T CB -0.180 68.705 68.868 0.029 0.000 0.864 337 T HN 0.234 nan 8.240 nan 0.000 0.444 338 S N -0.127 115.606 115.700 0.055 0.000 2.522 338 S HA 0.300 4.770 4.470 -0.000 0.000 0.227 338 S C 1.795 176.504 174.600 0.180 0.000 0.986 338 S CA 0.605 58.833 58.200 0.047 0.000 0.929 338 S CB -0.103 63.166 63.200 0.115 0.000 0.769 338 S HN 0.795 nan 8.310 nan 0.000 0.529 339 G N 0.675 109.574 108.800 0.165 0.000 2.141 339 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.242 339 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.242 339 G C 0.771 175.755 174.900 0.141 0.000 0.982 339 G CA 0.271 45.487 45.100 0.193 0.000 0.662 339 G HN 0.365 nan 8.290 nan 0.000 0.527 340 V N -0.037 119.903 119.914 0.043 0.000 2.287 340 V HA -0.162 3.957 4.120 -0.000 0.000 0.248 340 V C 2.467 178.414 176.094 -0.244 0.000 1.053 340 V CA 2.780 64.980 62.300 -0.167 0.000 1.027 340 V CB -0.732 30.859 31.823 -0.387 0.000 0.646 340 V HN 0.410 nan 8.190 nan 0.000 0.447 341 F N 0.191 120.191 119.950 0.083 0.000 2.259 341 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 341 F C 2.456 178.291 175.800 0.058 0.000 1.088 341 F CA 1.037 59.074 58.000 0.061 0.000 1.358 341 F CB -0.677 38.352 39.000 0.049 0.000 1.040 341 F HN 0.155 nan 8.300 nan 0.000 0.505 342 E N 0.338 120.666 120.200 0.214 0.000 2.160 342 E HA -0.233 4.116 4.350 -0.000 0.000 0.195 342 E C 2.195 178.858 176.600 0.106 0.000 0.991 342 E CA 1.033 57.521 56.400 0.147 0.000 0.810 342 E CB -0.440 29.340 29.700 0.134 0.000 0.742 342 E HN 0.303 nan 8.360 nan 0.000 0.466 343 L N 0.743 122.016 121.223 0.084 0.000 2.043 343 L HA -0.114 4.225 4.340 -0.000 0.000 0.212 343 L C 2.213 179.102 176.870 0.031 0.000 1.075 343 L CA 2.133 56.997 54.840 0.041 0.000 0.752 343 L CB -0.798 41.263 42.059 0.002 0.000 0.891 343 L HN 0.089 nan 8.230 nan 0.000 0.432 344 G N -1.408 107.425 108.800 0.054 0.000 2.625 344 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.214 344 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.214 344 G C 0.475 175.409 174.900 0.057 0.000 1.132 344 G CA -0.054 45.079 45.100 0.056 0.000 0.782 344 G HN 0.476 nan 8.290 nan 0.000 0.538 345 E N 1.754 121.989 120.200 0.059 0.000 2.180 345 E HA 0.274 4.624 4.350 -0.000 0.000 0.283 345 E C 0.559 177.179 176.600 0.033 0.000 1.061 345 E CA -0.333 56.097 56.400 0.050 0.000 0.861 345 E CB 0.703 30.437 29.700 0.057 0.000 1.056 345 E HN 0.254 nan 8.360 nan 0.000 0.407 346 T N 0.708 115.278 114.554 0.027 0.000 2.908 346 T HA -0.055 4.295 4.350 -0.000 0.000 0.325 346 T C 1.134 175.842 174.700 0.013 0.000 1.092 346 T CA -0.213 61.897 62.100 0.017 0.000 1.125 346 T CB 1.018 69.895 68.868 0.015 0.000 1.016 346 T HN 0.312 nan 8.240 nan 0.000 0.550 347 T N 1.964 116.520 114.554 0.003 0.000 2.851 347 T HA 0.157 4.506 4.350 -0.000 0.000 0.262 347 T C 0.954 175.650 174.700 -0.007 0.000 1.043 347 T CA 0.553 62.651 62.100 -0.004 0.000 1.140 347 T CB -0.254 68.604 68.868 -0.016 0.000 0.872 347 T HN 0.438 nan 8.240 nan 0.000 0.446 348 L N 1.663 122.882 121.223 -0.007 0.000 2.454 348 L HA 0.355 4.694 4.340 -0.000 0.000 0.256 348 L C 0.210 177.081 176.870 0.001 0.000 1.136 348 L CA -0.995 53.841 54.840 -0.007 0.000 0.804 348 L CB 0.370 42.422 42.059 -0.010 0.000 1.181 348 L HN 0.101 nan 8.230 nan 0.000 0.469 349 N N 0.223 118.925 118.700 0.002 0.000 2.489 349 N HA 0.372 5.112 4.740 -0.000 0.000 0.284 349 N C -0.370 175.143 175.510 0.004 0.000 1.158 349 N CA -0.531 52.523 53.050 0.006 0.000 0.965 349 N CB 1.271 39.763 38.487 0.008 0.000 1.195 349 N HN 0.656 nan 8.380 nan 0.000 0.506 350 A N 0.261 123.085 122.820 0.006 0.000 2.561 350 A HA 0.392 4.712 4.320 -0.000 0.000 0.251 350 A C 1.185 178.770 177.584 0.002 0.000 1.062 350 A CA 0.533 52.573 52.037 0.004 0.000 0.761 350 A CB -1.222 17.782 19.000 0.005 0.000 0.986 350 A HN 0.981 nan 8.150 nan 0.000 0.510 351 G N 1.980 110.780 108.800 0.000 0.000 2.370 351 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.293 351 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.293 351 G C -0.106 174.793 174.900 -0.002 0.000 0.992 351 G CA 0.714 45.814 45.100 -0.001 0.000 1.247 351 G HN 1.243 nan 8.290 nan 0.000 0.505 352 E N 0.080 120.278 120.200 -0.003 0.000 2.187 352 E HA 0.665 5.015 4.350 -0.000 0.000 0.268 352 E C 0.657 177.252 176.600 -0.010 0.000 0.896 352 E CA -0.241 56.156 56.400 -0.005 0.000 0.766 352 E CB 1.258 30.955 29.700 -0.005 0.000 1.142 352 E HN 0.527 nan 8.360 nan 0.000 0.408 353 S N 3.050 118.743 115.700 -0.012 0.000 2.719 353 S HA 0.592 5.062 4.470 -0.000 0.000 0.285 353 S C 1.224 175.810 174.600 -0.024 0.000 1.137 353 S CA 0.020 58.210 58.200 -0.016 0.000 1.012 353 S CB 1.257 64.448 63.200 -0.015 0.000 1.134 353 S HN 0.652 nan 8.310 nan 0.000 0.544 354 A N 1.168 123.970 122.820 -0.030 0.000 1.851 354 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 354 A C 2.512 180.068 177.584 -0.047 0.000 1.195 354 A CA 2.426 54.436 52.037 -0.044 0.000 0.622 354 A CB -1.973 17.001 19.000 -0.044 0.000 0.831 354 A HN 1.508 nan 8.150 nan 0.000 0.444 355 A N -0.024 122.774 122.820 -0.036 0.000 1.884 355 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 355 A C 1.772 179.342 177.584 -0.022 0.000 1.197 355 A CA 2.300 54.319 52.037 -0.030 0.000 0.637 355 A CB -0.952 18.036 19.000 -0.020 0.000 0.827 355 A HN 0.515 nan 8.150 nan 0.000 0.450 356 D N -0.738 119.652 120.400 -0.016 0.000 2.158 356 D HA -0.145 4.494 4.640 -0.000 0.000 0.197 356 D C 1.812 178.107 176.300 -0.009 0.000 0.995 356 D CA 1.506 55.501 54.000 -0.008 0.000 0.846 356 D CB -0.378 40.418 40.800 -0.007 0.000 0.941 356 D HN 0.410 nan 8.370 nan 0.000 0.456 357 L N 0.178 121.387 121.223 -0.023 0.000 2.044 357 L HA -0.052 4.287 4.340 -0.000 0.000 0.205 357 L C 2.214 179.061 176.870 -0.039 0.000 1.075 357 L CA 1.429 56.250 54.840 -0.031 0.000 0.747 357 L CB -0.470 41.559 42.059 -0.050 0.000 0.903 357 L HN -0.061 nan 8.230 nan 0.000 0.435 358 M N -0.633 118.924 119.600 -0.073 0.000 2.159 358 M HA -0.192 4.288 4.480 -0.000 0.000 0.263 358 M C 2.069 178.367 176.300 -0.002 0.000 1.063 358 M CA 2.268 57.504 55.300 -0.107 0.000 1.110 358 M CB -0.874 31.643 32.600 -0.139 0.000 1.374 358 M HN 0.440 nan 8.290 nan 0.000 0.411 359 N N 0.396 119.104 118.700 0.012 0.000 2.250 359 N HA -0.124 4.616 4.740 -0.000 0.000 0.181 359 N C 0.345 175.885 175.510 0.051 0.000 1.017 359 N CA 0.356 53.427 53.050 0.034 0.000 0.866 359 N CB 0.173 38.670 38.487 0.017 0.000 0.985 359 N HN 0.141 nan 8.380 nan 0.000 0.429 360 D N -0.132 120.294 120.400 0.044 0.000 2.389 360 D HA -0.049 4.590 4.640 -0.000 0.000 0.263 360 D C 0.976 177.331 176.300 0.093 0.000 1.255 360 D CA 0.235 54.268 54.000 0.056 0.000 0.914 360 D CB 0.880 41.706 40.800 0.044 0.000 1.116 360 D HN 0.191 nan 8.370 nan 0.000 0.502 361 S N 3.305 119.058 115.700 0.089 0.000 2.382 361 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 361 S C 1.915 176.585 174.600 0.117 0.000 1.027 361 S CA 1.254 59.514 58.200 0.101 0.000 0.991 361 S CB -0.221 63.020 63.200 0.069 0.000 0.823 361 S HN 0.582 nan 8.310 nan 0.000 0.469 362 A N 0.326 123.213 122.820 0.112 0.000 2.014 362 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 362 A C 2.355 180.068 177.584 0.214 0.000 1.163 362 A CA 1.623 53.747 52.037 0.146 0.000 0.652 362 A CB -0.747 18.320 19.000 0.112 0.000 0.808 362 A HN 0.561 nan 8.150 nan 0.000 0.449 363 S N -2.348 113.438 115.700 0.143 0.000 2.446 363 S HA 0.174 4.644 4.470 -0.000 0.000 0.225 363 S C 1.132 175.798 174.600 0.110 0.000 1.016 363 S CA 1.163 59.400 58.200 0.061 0.000 0.943 363 S CB -0.143 63.073 63.200 0.027 0.000 0.786 363 S HN 0.658 nan 8.310 nan 0.000 0.508 364 F N 0.422 120.385 119.950 0.021 0.000 1.885 364 F HA 0.493 5.019 4.527 -0.001 0.000 0.228 364 F C 1.985 177.843 175.800 0.098 0.000 1.217 364 F CA 0.360 58.381 58.000 0.034 0.000 1.307 364 F CB -0.778 38.221 39.000 -0.003 0.000 1.822 364 F HN -0.011 nan 8.300 nan 0.000 0.336 365 A N 0.378 123.204 122.820 0.009 0.000 1.915 365 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 365 A C 1.974 179.518 177.584 -0.067 0.000 1.198 365 A CA 2.182 54.158 52.037 -0.102 0.000 0.647 365 A CB -1.753 17.276 19.000 0.047 0.000 0.825 365 A HN 0.691 nan 8.150 nan 0.000 0.456 366 G N -2.517 106.299 108.800 0.028 0.000 3.805 366 G HA2 0.406 4.366 3.960 -0.000 0.000 0.290 366 G HA3 0.406 4.366 3.960 -0.000 0.000 0.290 366 G C -0.076 174.872 174.900 0.080 0.000 1.077 366 G CA -0.388 44.729 45.100 0.029 0.000 0.852 366 G HN 0.277 nan 8.290 nan 0.000 0.531 367 F N 1.423 121.338 119.950 -0.058 0.000 2.443 367 F HA 0.396 4.923 4.527 -0.001 0.000 0.353 367 F C -0.152 175.624 175.800 -0.040 0.000 1.101 367 F CA -1.489 56.495 58.000 -0.027 0.000 1.226 367 F CB 1.430 40.431 39.000 0.000 0.000 1.140 367 F HN -0.006 nan 8.300 nan 0.000 0.557 368 D N 5.098 125.087 120.400 -0.686 0.000 2.500 368 D HA 0.329 4.969 4.640 -0.000 0.000 0.219 368 D C 0.815 176.689 176.300 -0.710 0.000 1.137 368 D CA 0.261 53.953 54.000 -0.513 0.000 0.946 368 D CB 0.839 41.441 40.800 -0.329 0.000 1.022 368 D HN 0.662 nan 8.370 nan 0.000 0.518 369 A N 4.049 126.630 122.820 -0.398 0.000 1.883 369 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 369 A C 1.916 179.449 177.584 -0.085 0.000 1.186 369 A CA 1.183 53.159 52.037 -0.102 0.000 0.624 369 A CB -0.226 18.839 19.000 0.108 0.000 0.822 369 A HN 0.537 nan 8.150 nan 0.000 0.444 370 E N 0.301 120.446 120.200 -0.091 0.000 2.077 370 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 370 E C 2.249 178.796 176.600 -0.088 0.000 0.989 370 E CA 1.309 57.672 56.400 -0.062 0.000 0.800 370 E CB -0.878 28.791 29.700 -0.051 0.000 0.746 370 E HN 0.592 nan 8.360 nan 0.000 0.452 371 A N 1.729 124.461 122.820 -0.146 0.000 1.969 371 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 371 A C 2.440 179.939 177.584 -0.142 0.000 1.169 371 A CA 1.851 53.801 52.037 -0.145 0.000 0.635 371 A CB -0.503 18.394 19.000 -0.172 0.000 0.810 371 A HN 0.279 nan 8.150 nan 0.000 0.445 372 A N -0.249 122.463 122.820 -0.180 0.000 1.969 372 A HA 0.266 4.586 4.320 -0.000 0.000 0.218 372 A C 2.322 179.911 177.584 0.008 0.000 1.169 372 A CA 1.567 53.565 52.037 -0.064 0.000 0.635 372 A CB -0.753 18.285 19.000 0.062 0.000 0.810 372 A HN 1.029 nan 8.150 nan 0.000 0.445 373 A N -0.305 122.525 122.820 0.017 0.000 2.172 373 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 373 A C 1.746 179.335 177.584 0.008 0.000 1.154 373 A CA 1.209 53.275 52.037 0.049 0.000 0.701 373 A CB -0.380 18.651 19.000 0.052 0.000 0.789 373 A HN 0.644 nan 8.150 nan 0.000 0.465 374 E N -0.357 119.820 120.200 -0.039 0.000 2.216 374 E HA -0.067 4.282 4.350 -0.000 0.000 0.192 374 E C 0.974 177.510 176.600 -0.106 0.000 0.988 374 E CA -0.236 56.129 56.400 -0.058 0.000 0.834 374 E CB -0.059 29.602 29.700 -0.064 0.000 0.772 374 E HN 0.541 nan 8.360 nan 0.000 0.479 375 R N 2.465 122.858 120.500 -0.178 0.000 2.481 375 R HA -0.093 4.247 4.340 -0.000 0.000 0.291 375 R C -0.091 175.984 176.300 -0.375 0.000 0.934 375 R CA 0.147 56.037 56.100 -0.350 0.000 1.116 375 R CB 0.121 30.037 30.300 -0.641 0.000 0.895 375 R HN -0.091 nan 8.270 nan 0.000 0.410 376 N N 5.011 123.523 118.700 -0.313 0.000 2.439 376 N HA 0.015 4.754 4.740 -0.000 0.000 0.243 376 N C -0.039 175.272 175.510 -0.331 0.000 1.088 376 N CA -0.091 52.835 53.050 -0.207 0.000 0.940 376 N CB 0.218 38.635 38.487 -0.117 0.000 1.180 376 N HN 0.511 nan 8.380 nan 0.000 0.505 377 F N 3.256 123.043 119.950 -0.271 0.000 2.234 377 F HA 0.067 4.594 4.527 -0.001 0.000 0.299 377 F C 1.830 177.312 175.800 -0.530 0.000 1.087 377 F CA 1.041 58.687 58.000 -0.591 0.000 1.340 377 F CB -0.355 37.980 39.000 -1.108 0.000 1.031 377 F HN 0.653 nan 8.300 nan 0.000 0.500 378 A N -0.564 122.177 122.820 -0.132 0.000 2.734 378 A HA -0.245 4.074 4.320 -0.000 0.000 0.296 378 A C 0.863 178.491 177.584 0.073 0.000 1.474 378 A CA 0.557 52.584 52.037 -0.016 0.000 0.735 378 A CB -2.471 16.519 19.000 -0.016 0.000 1.062 378 A HN 0.333 nan 8.150 nan 0.000 0.463 379 F N -0.723 119.306 119.950 0.132 0.000 2.335 379 F HA 0.105 4.632 4.527 -0.001 0.000 0.296 379 F C 2.185 178.039 175.800 0.090 0.000 1.091 379 F CA 0.927 58.989 58.000 0.103 0.000 1.399 379 F CB -0.401 38.641 39.000 0.071 0.000 1.067 379 F HN 0.498 nan 8.300 nan 0.000 0.520 380 I N -0.195 120.525 120.570 0.250 0.000 2.127 380 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 380 I C 2.708 178.915 176.117 0.150 0.000 1.075 380 I CA 1.515 62.913 61.300 0.163 0.000 1.334 380 I CB -0.513 37.558 38.000 0.118 0.000 1.040 380 I HN 0.016 nan 8.210 nan 0.000 0.405 381 R N 0.797 121.382 120.500 0.141 0.000 2.096 381 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 381 R C 2.367 178.773 176.300 0.176 0.000 1.127 381 R CA 1.472 57.650 56.100 0.131 0.000 0.968 381 R CB -0.258 30.104 30.300 0.103 0.000 0.861 381 R HN 0.241 nan 8.270 nan 0.000 0.440 382 L N 1.314 122.669 121.223 0.220 0.000 2.046 382 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 382 L C 1.735 178.792 176.870 0.312 0.000 1.077 382 L CA 1.996 57.005 54.840 0.282 0.000 0.747 382 L CB -0.759 41.486 42.059 0.311 0.000 0.896 382 L HN 0.171 nan 8.230 nan 0.000 0.432 383 N N -1.275 117.579 118.700 0.256 0.000 2.188 383 N HA -0.236 4.504 4.740 -0.000 0.000 0.184 383 N C 1.906 177.519 175.510 0.170 0.000 1.018 383 N CA 1.167 54.352 53.050 0.225 0.000 0.858 383 N CB -0.093 38.486 38.487 0.155 0.000 0.989 383 N HN 0.426 nan 8.380 nan 0.000 0.426 384 Q N 0.434 120.318 119.800 0.138 0.000 2.050 384 Q HA -0.004 4.336 4.340 -0.000 0.000 0.202 384 Q C 1.927 177.986 176.000 0.099 0.000 0.980 384 Q CA 1.446 57.302 55.803 0.089 0.000 0.840 384 Q CB -0.427 28.355 28.738 0.073 0.000 0.898 384 Q HN 0.470 nan 8.270 nan 0.000 0.424 385 L N -0.177 121.148 121.223 0.171 0.000 2.012 385 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 385 L C 2.437 179.459 176.870 0.253 0.000 1.073 385 L CA 1.251 56.237 54.840 0.243 0.000 0.748 385 L CB -0.952 41.310 42.059 0.338 0.000 0.891 385 L HN 0.335 nan 8.230 nan 0.000 0.431 386 A N 0.479 123.430 122.820 0.218 0.000 1.873 386 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 386 A C 2.131 179.501 177.584 -0.356 0.000 1.193 386 A CA 1.929 53.807 52.037 -0.264 0.000 0.629 386 A CB -0.666 18.332 19.000 -0.003 0.000 0.826 386 A HN 0.304 nan 8.150 nan 0.000 0.447 387 I N 0.166 120.638 120.570 -0.163 0.000 2.208 387 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 387 I C 2.316 178.298 176.117 -0.225 0.000 1.097 387 I CA 1.588 62.764 61.300 -0.208 0.000 1.363 387 I CB -1.821 36.127 38.000 -0.086 0.000 1.051 387 I HN 0.467 nan 8.210 nan 0.000 0.413 388 E N -0.521 119.590 120.200 -0.148 0.000 2.110 388 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 388 E C 2.219 178.672 176.600 -0.244 0.000 0.988 388 E CA 0.916 57.219 56.400 -0.162 0.000 0.804 388 E CB -0.111 29.520 29.700 -0.115 0.000 0.745 388 E HN 0.560 nan 8.360 nan 0.000 0.458 389 H N 0.024 118.979 119.070 -0.192 0.000 2.363 389 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 389 H C 2.287 177.391 175.328 -0.373 0.000 1.074 389 H CA 1.036 56.967 56.048 -0.195 0.000 1.354 389 H CB -0.057 29.644 29.762 -0.101 0.000 1.397 389 H HN 0.134 nan 8.280 nan 0.000 0.516 390 L N 0.958 121.839 121.223 -0.571 0.000 2.079 390 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 390 L C 2.003 178.663 176.870 -0.351 0.000 1.081 390 L CA 1.397 55.816 54.840 -0.701 0.000 0.752 390 L CB -0.665 40.793 42.059 -1.002 0.000 0.896 390 L HN 0.153 nan 8.230 nan 0.000 0.433 391 L N -0.315 120.752 121.223 -0.260 0.000 2.492 391 L HA 0.178 4.518 4.340 -0.000 0.000 0.223 391 L C 1.344 178.135 176.870 -0.133 0.000 1.132 391 L CA 0.577 55.313 54.840 -0.173 0.000 0.850 391 L CB -0.944 41.026 42.059 -0.147 0.000 0.966 391 L HN 0.585 nan 8.230 nan 0.000 0.454 392 G N 0.887 109.608 108.800 -0.131 0.000 2.314 392 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.292 392 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.292 392 G C 0.854 175.700 174.900 -0.090 0.000 1.059 392 G CA 0.623 45.670 45.100 -0.088 0.000 0.982 392 G HN 0.520 nan 8.290 nan 0.000 0.505 393 S N -1.976 113.651 115.700 -0.122 0.000 2.511 393 S HA 0.400 4.869 4.470 -0.000 0.000 0.214 393 S C 1.118 175.646 174.600 -0.120 0.000 0.997 393 S CA 0.341 58.478 58.200 -0.104 0.000 0.908 393 S CB 0.808 63.949 63.200 -0.097 0.000 0.803 393 S HN 0.650 nan 8.310 nan 0.000 0.504 394 R N 0.000 120.386 120.500 -0.189 0.000 2.786 394 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 394 R CA 0.000 55.956 56.100 -0.241 0.000 0.921 394 R CB 0.000 29.960 30.300 -0.567 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535