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 1xla_1_B 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 0.000 176.147 176.094 0.088 0.000 1.182 2 V CA 0.000 62.358 62.300 0.096 0.000 1.235 2 V CB 0.000 31.877 31.823 0.090 0.000 1.184 3 Q N 4.765 124.622 119.800 0.095 0.000 2.786 3 Q HA 0.683 5.020 4.340 -0.004 0.000 0.240 3 Q C -2.705 173.355 176.000 0.100 0.000 0.928 3 Q CA -1.352 54.502 55.803 0.084 0.000 0.721 3 Q CB 1.796 nan 28.738 nan 0.000 1.318 3 Q HN 0.547 nan 8.270 nan 0.000 0.474 4 P HA 0.438 nan 4.420 nan 0.000 0.276 4 P C -0.427 176.933 177.300 0.101 0.000 1.230 4 P CA 0.295 63.499 63.100 0.175 0.000 0.776 4 P CB 1.263 33.149 31.700 0.311 0.000 0.888 5 T N -0.751 113.820 114.554 0.028 0.000 2.906 5 T HA 0.371 4.719 4.350 -0.004 0.000 0.295 5 T C -2.275 172.405 174.700 -0.033 0.000 1.061 5 T CA -2.188 59.917 62.100 0.008 0.000 1.000 5 T CB 1.266 70.123 68.868 -0.017 0.000 1.103 5 T HN 0.004 nan 8.240 nan 0.000 0.486 6 P HA -0.082 nan 4.420 nan 0.000 0.222 6 P C 1.067 178.311 177.300 -0.094 0.000 1.139 6 P CA 0.995 64.172 63.100 0.128 0.000 0.790 6 P CB -0.145 31.696 31.700 0.234 0.000 0.757 7 A N -1.399 121.240 122.820 -0.302 0.000 2.275 7 A HA -0.021 4.296 4.320 -0.004 0.000 0.212 7 A C 1.731 178.695 177.584 -1.033 0.000 1.201 7 A CA 0.514 52.172 52.037 -0.633 0.000 0.843 7 A CB -0.453 18.327 19.000 -0.367 0.000 0.873 7 A HN 0.026 nan 8.150 nan 0.000 0.492 8 D N -0.068 119.853 120.400 -0.797 0.000 2.219 8 D HA -0.080 4.558 4.640 -0.004 0.000 0.205 8 D C -0.190 175.479 176.300 -1.051 0.000 0.970 8 D CA 0.972 54.385 54.000 -0.979 0.000 0.851 8 D CB -0.356 39.725 40.800 -1.197 0.000 0.943 8 D HN 0.731 nan 8.370 nan 0.000 0.488 9 H N -1.643 117.029 119.070 -0.664 0.000 2.826 9 H HA -0.172 4.382 4.556 -0.004 0.000 0.306 9 H C -0.696 174.552 175.328 -0.133 0.000 1.235 9 H CA -0.464 55.279 56.048 -0.507 0.000 1.150 9 H CB -1.990 27.444 29.762 -0.547 0.000 1.409 9 H HN 0.030 nan 8.280 nan 0.000 0.420 10 F N 1.815 121.819 119.950 0.090 0.000 2.413 10 F HA 0.299 4.824 4.527 -0.004 0.000 0.359 10 F C 1.223 177.151 175.800 0.213 0.000 1.122 10 F CA -0.251 57.791 58.000 0.071 0.000 1.160 10 F CB 0.739 39.855 39.000 0.193 0.000 1.146 10 F HN 0.150 nan 8.300 nan 0.000 0.514 11 T N 0.571 115.272 114.554 0.245 0.000 2.908 11 T HA 0.825 5.173 4.350 -0.004 0.000 0.290 11 T C -0.997 173.730 174.700 0.046 0.000 1.034 11 T CA -0.683 61.597 62.100 0.300 0.000 1.010 11 T CB 1.660 70.742 68.868 0.357 0.000 1.068 11 T HN 0.154 nan 8.240 nan 0.000 0.481 12 F N -0.110 119.945 119.950 0.174 0.000 2.578 12 F HA 0.663 5.188 4.527 -0.004 0.000 0.311 12 F C 0.778 176.545 175.800 -0.056 0.000 1.094 12 F CA -0.746 57.231 58.000 -0.038 0.000 0.923 12 F CB 2.376 41.422 39.000 0.077 0.000 1.230 12 F HN 1.040 nan 8.300 nan 0.000 0.450 13 G N 1.616 110.263 108.800 -0.255 0.000 2.444 13 G HA2 0.366 4.324 3.960 -0.004 0.000 0.268 13 G HA3 0.366 4.324 3.960 -0.004 0.000 0.268 13 G C 0.536 175.224 174.900 -0.353 0.000 1.203 13 G CA -0.407 44.226 45.100 -0.778 0.000 0.835 13 G HN 0.766 nan 8.290 nan 0.000 0.543 14 L N 1.558 122.842 121.223 0.101 0.000 2.083 14 L HA -0.018 4.320 4.340 -0.004 0.000 0.209 14 L C 2.447 179.503 176.870 0.310 0.000 1.083 14 L CA 1.956 56.985 54.840 0.315 0.000 0.752 14 L CB -0.629 41.710 42.059 0.467 0.000 0.899 14 L HN 0.866 nan 8.230 nan 0.000 0.433 15 W N -0.976 120.502 121.300 0.297 0.000 2.611 15 W HA -0.026 4.631 4.660 -0.004 0.000 0.251 15 W C 2.095 178.718 176.519 0.174 0.000 1.265 15 W CA 1.009 58.512 57.345 0.263 0.000 1.295 15 W CB -1.573 28.087 29.460 0.333 0.000 1.129 15 W HN 0.271 nan 8.180 nan 0.000 0.630 16 T N -0.316 114.083 114.554 -0.258 0.000 2.755 16 T HA -0.194 4.154 4.350 -0.004 0.000 0.251 16 T C 1.868 176.417 174.700 -0.251 0.000 1.044 16 T CA 2.212 64.094 62.100 -0.363 0.000 1.154 16 T CB -1.113 67.474 68.868 -0.468 0.000 0.866 16 T HN 0.308 nan 8.240 nan 0.000 0.416 17 V N 0.293 120.114 119.914 -0.155 0.000 2.515 17 V HA 0.287 4.405 4.120 -0.004 0.000 0.250 17 V C 2.732 178.753 176.094 -0.122 0.000 1.058 17 V CA 1.599 63.770 62.300 -0.216 0.000 1.064 17 V CB -1.664 29.983 31.823 -0.295 0.000 0.675 17 V HN 0.609 nan 8.190 nan 0.000 0.461 18 G N -1.125 107.712 108.800 0.062 0.000 2.813 18 G HA2 -0.152 3.805 3.960 -0.004 0.000 0.209 18 G HA3 -0.152 3.805 3.960 -0.004 0.000 0.209 18 G C 0.390 175.390 174.900 0.166 0.000 1.150 18 G CA -0.139 45.054 45.100 0.154 0.000 0.785 18 G HN 0.679 nan 8.290 nan 0.000 0.535 19 W N 3.476 124.761 121.300 -0.024 0.000 2.505 19 W HA 0.229 4.887 4.660 -0.004 0.000 0.332 19 W C 1.541 178.017 176.519 -0.072 0.000 1.434 19 W CA 0.176 57.511 57.345 -0.017 0.000 1.320 19 W CB 0.626 30.047 29.460 -0.065 0.000 1.363 19 W HN 0.004 nan 8.180 nan 0.000 0.565 20 T N 2.101 116.380 114.554 -0.458 0.000 3.088 20 T HA 0.206 4.554 4.350 -0.004 0.000 0.259 20 T C 1.428 175.587 174.700 -0.901 0.000 1.122 20 T CA 0.739 62.518 62.100 -0.535 0.000 1.095 20 T CB -0.165 68.564 68.868 -0.233 0.000 0.930 20 T HN 1.391 nan 8.240 nan 0.000 0.508 21 G N 0.728 108.392 108.800 -1.893 0.000 2.192 21 G HA2 0.097 4.055 3.960 -0.004 0.000 0.193 21 G HA3 0.097 4.055 3.960 -0.004 0.000 0.193 21 G C 0.190 174.677 174.900 -0.689 0.000 0.999 21 G CA -0.226 43.859 45.100 -1.691 0.000 0.659 21 G HN 1.067 nan 8.290 nan 0.000 0.503 22 A N 0.707 123.325 122.820 -0.337 0.000 2.409 22 A HA 0.615 4.932 4.320 -0.004 0.000 0.262 22 A C 0.492 178.208 177.584 0.220 0.000 1.113 22 A CA 0.790 52.815 52.037 -0.020 0.000 0.790 22 A CB 0.370 19.373 19.000 0.005 0.000 1.046 22 A HN 0.840 nan 8.150 nan 0.000 0.496 23 D N 1.781 122.288 120.400 0.177 0.000 2.712 23 D HA 0.528 5.165 4.640 -0.004 0.000 0.252 23 D C -2.147 174.184 176.300 0.050 0.000 1.123 23 D CA -1.126 53.002 54.000 0.213 0.000 1.109 23 D CB -0.128 40.840 40.800 0.280 0.000 1.313 23 D HN 0.179 nan 8.370 nan 0.000 0.629 24 P HA 0.111 nan 4.420 nan 0.000 0.236 24 P C 0.301 177.215 177.300 -0.643 0.000 1.177 24 P CA 0.634 63.539 63.100 -0.325 0.000 0.773 24 P CB -0.012 31.463 31.700 -0.374 0.000 0.878 25 F N -0.348 119.592 119.950 -0.017 0.000 2.682 25 F HA 0.486 5.011 4.527 -0.004 0.000 0.308 25 F C 1.408 177.198 175.800 -0.017 0.000 1.093 25 F CA 0.032 58.018 58.000 -0.024 0.000 1.244 25 F CB 0.729 39.704 39.000 -0.042 0.000 1.052 25 F HN -0.064 nan 8.300 nan 0.000 0.573 26 G N -0.187 108.650 108.800 0.062 0.000 2.608 26 G HA2 0.486 4.443 3.960 -0.004 0.000 0.291 26 G HA3 0.486 4.443 3.960 -0.004 0.000 0.291 26 G C -1.451 173.447 174.900 -0.004 0.000 1.425 26 G CA -0.557 44.563 45.100 0.034 0.000 0.787 26 G HN -0.010 nan 8.290 nan 0.000 0.484 27 V N -1.200 118.701 119.914 -0.023 0.000 2.904 27 V HA 0.820 4.938 4.120 -0.004 0.000 0.305 27 V C 1.020 177.058 176.094 -0.094 0.000 1.067 27 V CA -0.220 62.050 62.300 -0.049 0.000 1.044 27 V CB 0.944 32.744 31.823 -0.038 0.000 1.050 27 V HN 1.971 nan 8.190 nan 0.000 0.475 28 A N 2.564 125.311 122.820 -0.121 0.000 2.531 28 A HA 0.437 4.755 4.320 -0.004 0.000 0.236 28 A C 1.237 178.715 177.584 -0.176 0.000 1.062 28 A CA 0.526 52.440 52.037 -0.205 0.000 0.760 28 A CB -0.010 18.888 19.000 -0.170 0.000 0.995 28 A HN 1.697 nan 8.150 nan 0.000 0.501 29 T N -0.405 114.003 114.554 -0.242 0.000 3.010 29 T HA 0.302 4.650 4.350 -0.004 0.000 0.257 29 T C 0.693 175.305 174.700 -0.147 0.000 1.020 29 T CA 0.023 62.021 62.100 -0.171 0.000 0.938 29 T CB 0.066 68.828 68.868 -0.177 0.000 1.049 29 T HN 0.640 nan 8.240 nan 0.000 0.522 30 R N 0.623 121.017 120.500 -0.177 0.000 2.854 30 R HA 0.723 5.060 4.340 -0.004 0.000 0.271 30 R C -0.300 176.004 176.300 0.007 0.000 0.996 30 R CA -0.779 55.265 56.100 -0.093 0.000 0.961 30 R CB 1.390 31.542 30.300 -0.247 0.000 1.182 30 R HN 0.263 nan 8.270 nan 0.000 0.479 31 K N 1.234 121.717 120.400 0.138 0.000 2.202 31 K HA 0.137 4.455 4.320 -0.004 0.000 0.264 31 K C -0.025 176.670 176.600 0.158 0.000 1.010 31 K CA -0.256 56.099 56.287 0.115 0.000 0.940 31 K CB -0.134 32.420 32.500 0.090 0.000 0.983 31 K HN 0.693 nan 8.250 nan 0.000 0.475 32 N N -0.517 118.241 118.700 0.096 0.000 2.305 32 N HA 0.228 4.966 4.740 -0.004 0.000 0.232 32 N C -0.259 175.339 175.510 0.147 0.000 1.274 32 N CA 0.027 53.143 53.050 0.110 0.000 0.870 32 N CB 0.267 38.801 38.487 0.078 0.000 1.105 32 N HN 0.589 nan 8.380 nan 0.000 0.436 33 L N 1.233 122.565 121.223 0.182 0.000 2.313 33 L HA 0.349 4.686 4.340 -0.004 0.000 0.283 33 L C -0.703 176.260 176.870 0.155 0.000 1.013 33 L CA -0.827 54.121 54.840 0.181 0.000 0.816 33 L CB 1.115 43.369 42.059 0.326 0.000 1.236 33 L HN 0.486 nan 8.230 nan 0.000 0.419 34 D N 6.185 126.655 120.400 0.117 0.000 2.424 34 D HA 0.140 4.777 4.640 -0.004 0.000 0.244 34 D C -1.911 174.495 176.300 0.177 0.000 1.134 34 D CA -1.703 52.372 54.000 0.124 0.000 0.881 34 D CB 1.755 42.608 40.800 0.088 0.000 1.191 34 D HN 0.414 nan 8.370 nan 0.000 0.445 35 P HA -0.143 nan 4.420 nan 0.000 0.215 35 P C 1.533 179.009 177.300 0.293 0.000 1.153 35 P CA 0.635 63.893 63.100 0.264 0.000 0.853 35 P CB 0.251 32.089 31.700 0.230 0.000 0.788 36 V N 0.056 120.108 119.914 0.231 0.000 2.427 36 V HA -0.211 3.907 4.120 -0.004 0.000 0.248 36 V C 2.440 178.688 176.094 0.258 0.000 1.051 36 V CA 1.756 64.177 62.300 0.201 0.000 1.048 36 V CB -1.136 30.796 31.823 0.181 0.000 0.666 36 V HN 0.197 nan 8.190 nan 0.000 0.456 37 E N 0.029 120.352 120.200 0.205 0.000 2.204 37 E HA -0.163 4.184 4.350 -0.004 0.000 0.194 37 E C 2.204 178.903 176.600 0.165 0.000 0.989 37 E CA 1.050 57.548 56.400 0.162 0.000 0.824 37 E CB -0.072 29.688 29.700 0.100 0.000 0.756 37 E HN 0.599 nan 8.360 nan 0.000 0.477 38 A N 0.274 123.235 122.820 0.235 0.000 1.872 38 A HA -0.093 4.225 4.320 -0.004 0.000 0.214 38 A C 2.349 180.026 177.584 0.155 0.000 1.187 38 A CA 1.055 53.280 52.037 0.312 0.000 0.614 38 A CB -0.569 18.642 19.000 0.352 0.000 0.826 38 A HN 0.180 nan 8.150 nan 0.000 0.442 39 V N -0.061 119.896 119.914 0.072 0.000 2.287 39 V HA -0.324 3.793 4.120 -0.004 0.000 0.248 39 V C 2.378 178.338 176.094 -0.223 0.000 1.053 39 V CA 2.578 64.811 62.300 -0.111 0.000 1.027 39 V CB -1.247 30.415 31.823 -0.269 0.000 0.646 39 V HN 0.725 nan 8.190 nan 0.000 0.447 40 H N 0.109 119.135 119.070 -0.073 0.000 2.290 40 H HA -0.118 4.435 4.556 -0.004 0.000 0.298 40 H C 2.425 177.646 175.328 -0.179 0.000 1.087 40 H CA 1.821 57.801 56.048 -0.114 0.000 1.291 40 H CB -0.138 29.555 29.762 -0.115 0.000 1.369 40 H HN 0.228 nan 8.280 nan 0.000 0.492 41 K N 0.511 120.797 120.400 -0.190 0.000 2.032 41 K HA -0.137 4.181 4.320 -0.004 0.000 0.209 41 K C 2.321 178.740 176.600 -0.302 0.000 1.048 41 K CA 1.082 57.077 56.287 -0.487 0.000 0.927 41 K CB -0.510 31.188 32.500 -1.337 0.000 0.712 41 K HN 0.266 nan 8.250 nan 0.000 0.441 42 L N 0.560 121.703 121.223 -0.133 0.000 2.012 42 L HA -0.230 4.107 4.340 -0.004 0.000 0.210 42 L C 2.661 179.519 176.870 -0.021 0.000 1.073 42 L CA 1.471 56.284 54.840 -0.044 0.000 0.748 42 L CB -0.727 41.358 42.059 0.043 0.000 0.891 42 L HN 0.170 nan 8.230 nan 0.000 0.431 43 A N -0.043 122.755 122.820 -0.037 0.000 1.908 43 A HA -0.245 4.073 4.320 -0.004 0.000 0.218 43 A C 2.145 179.719 177.584 -0.016 0.000 1.181 43 A CA 1.957 53.980 52.037 -0.023 0.000 0.627 43 A CB -0.488 18.469 19.000 -0.072 0.000 0.818 43 A HN 0.502 nan 8.150 nan 0.000 0.445 44 E N -0.132 120.039 120.200 -0.048 0.000 2.106 44 E HA -0.092 4.255 4.350 -0.004 0.000 0.192 44 E C 1.796 178.382 176.600 -0.023 0.000 0.984 44 E CA 1.057 57.431 56.400 -0.043 0.000 0.806 44 E CB -0.278 29.374 29.700 -0.080 0.000 0.750 44 E HN 0.627 nan 8.360 nan 0.000 0.458 45 L N -0.657 120.547 121.223 -0.031 0.000 2.362 45 L HA -0.009 4.328 4.340 -0.004 0.000 0.219 45 L C 1.542 178.457 176.870 0.075 0.000 1.134 45 L CA 0.835 55.681 54.840 0.010 0.000 0.807 45 L CB -0.156 41.898 42.059 -0.008 0.000 0.927 45 L HN 0.424 nan 8.230 nan 0.000 0.447 46 G N -1.002 107.855 108.800 0.094 0.000 2.175 46 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.182 46 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.182 46 G C 0.331 175.372 174.900 0.234 0.000 1.003 46 G CA -0.199 44.989 45.100 0.147 0.000 0.666 46 G HN 0.451 nan 8.290 nan 0.000 0.506 47 A N -0.568 122.406 122.820 0.256 0.000 2.406 47 A HA 0.612 4.930 4.320 -0.004 0.000 0.243 47 A C 0.686 178.464 177.584 0.324 0.000 1.082 47 A CA 0.990 53.266 52.037 0.398 0.000 0.786 47 A CB 0.429 19.694 19.000 0.442 0.000 1.029 47 A HN 1.288 nan 8.150 nan 0.000 0.495 48 Y N 0.537 120.976 120.300 0.232 0.000 2.479 48 Y HA 0.432 4.980 4.550 -0.004 0.000 0.283 48 Y C 0.913 176.908 175.900 0.158 0.000 1.109 48 Y CA 0.717 58.918 58.100 0.169 0.000 1.239 48 Y CB 0.069 38.640 38.460 0.185 0.000 1.108 48 Y HN 0.833 nan 8.280 nan 0.000 0.548 49 G N 0.241 109.072 108.800 0.052 0.000 2.649 49 G HA2 0.478 4.435 3.960 -0.004 0.000 0.290 49 G HA3 0.478 4.435 3.960 -0.004 0.000 0.290 49 G C -2.199 172.819 174.900 0.197 0.000 1.426 49 G CA -0.580 44.504 45.100 -0.028 0.000 0.794 49 G HN 0.164 nan 8.290 nan 0.000 0.483 50 I N 0.164 120.860 120.570 0.211 0.000 2.865 50 I HA 0.793 4.960 4.170 -0.004 0.000 0.302 50 I C -0.175 176.159 176.117 0.362 0.000 1.140 50 I CA -0.709 60.787 61.300 0.325 0.000 1.021 50 I CB 2.556 40.757 38.000 0.336 0.000 1.233 50 I HN 0.861 nan 8.210 nan 0.000 0.427 51 T N 2.539 117.325 114.554 0.387 0.000 2.901 51 T HA 0.808 5.155 4.350 -0.004 0.000 0.293 51 T C -0.834 174.171 174.700 0.509 0.000 1.084 51 T CA -0.559 61.721 62.100 0.301 0.000 1.008 51 T CB 1.958 70.931 68.868 0.175 0.000 1.170 51 T HN 0.599 nan 8.240 nan 0.000 0.509 52 F N -1.887 118.300 119.950 0.394 0.000 2.713 52 F HA 0.716 5.240 4.527 -0.004 0.000 0.311 52 F C -1.331 174.543 175.800 0.123 0.000 1.141 52 F CA -1.492 56.771 58.000 0.438 0.000 0.939 52 F CB 0.568 39.709 39.000 0.235 0.000 1.325 52 F HN 0.722 nan 8.300 nan 0.000 0.453 53 H N 1.182 120.409 119.070 0.262 0.000 2.473 53 H HA 0.253 4.807 4.556 -0.004 0.000 0.327 53 H C 0.371 175.861 175.328 0.270 0.000 1.105 53 H CA 0.155 56.219 56.048 0.028 0.000 1.280 53 H CB 1.210 30.916 29.762 -0.093 0.000 1.450 53 H HN 0.692 nan 8.280 nan 0.000 0.492 54 D N 2.148 122.739 120.400 0.317 0.000 2.230 54 D HA -0.317 4.320 4.640 -0.004 0.000 0.189 54 D C 0.671 177.106 176.300 0.226 0.000 1.006 54 D CA 1.913 56.096 54.000 0.305 0.000 0.853 54 D CB -0.611 40.306 40.800 0.195 0.000 0.959 54 D HN 0.669 nan 8.370 nan 0.000 0.449 55 N N 0.331 119.136 118.700 0.175 0.000 2.585 55 N HA -0.085 4.652 4.740 -0.004 0.000 0.188 55 N C 0.877 176.473 175.510 0.142 0.000 1.102 55 N CA 0.668 53.806 53.050 0.145 0.000 0.920 55 N CB 0.049 38.626 38.487 0.150 0.000 0.963 55 N HN 0.238 nan 8.380 nan 0.000 0.447 56 D N 0.434 120.958 120.400 0.206 0.000 2.117 56 D HA -0.082 4.556 4.640 -0.004 0.000 0.198 56 D C 1.767 178.137 176.300 0.118 0.000 0.982 56 D CA 0.750 54.896 54.000 0.243 0.000 0.828 56 D CB 0.070 41.135 40.800 0.442 0.000 0.967 56 D HN 0.187 nan 8.370 nan 0.000 0.464 57 L N -0.198 121.028 121.223 0.005 0.000 2.262 57 L HA 0.240 4.578 4.340 -0.004 0.000 0.197 57 L C 0.353 177.158 176.870 -0.108 0.000 1.073 57 L CA 0.763 55.482 54.840 -0.203 0.000 0.800 57 L CB 0.206 41.866 42.059 -0.665 0.000 0.987 57 L HN -0.190 nan 8.230 nan 0.000 0.470 58 I N 0.990 121.532 120.570 -0.047 0.000 2.330 58 I HA 0.304 4.471 4.170 -0.004 0.000 0.289 58 I C -2.141 174.011 176.117 0.058 0.000 1.001 58 I CA -1.980 59.317 61.300 -0.005 0.000 1.193 58 I CB 1.118 39.114 38.000 -0.007 0.000 1.345 58 I HN 0.010 nan 8.210 nan 0.000 0.461 59 P HA -0.097 nan 4.420 nan 0.000 0.266 59 P C 0.514 177.914 177.300 0.167 0.000 1.186 59 P CA 0.190 63.361 63.100 0.119 0.000 0.767 59 P CB 0.440 32.196 31.700 0.093 0.000 0.820 60 F N 2.348 122.335 119.950 0.063 0.000 2.216 60 F HA -0.204 4.320 4.527 -0.004 0.000 0.300 60 F C 1.545 177.387 175.800 0.069 0.000 1.085 60 F CA 1.825 59.874 58.000 0.081 0.000 1.326 60 F CB -0.009 39.063 39.000 0.120 0.000 1.027 60 F HN 0.240 nan 8.300 nan 0.000 0.497 61 D N 0.639 121.194 120.400 0.258 0.000 2.289 61 D HA 0.118 4.756 4.640 -0.004 0.000 0.207 61 D C 0.978 177.314 176.300 0.059 0.000 0.966 61 D CA 0.795 54.883 54.000 0.148 0.000 0.868 61 D CB -0.557 40.340 40.800 0.162 0.000 0.943 61 D HN 0.222 nan 8.370 nan 0.000 0.514 62 A N 1.491 124.343 122.820 0.052 0.000 2.598 62 A HA 0.135 4.453 4.320 -0.004 0.000 0.239 62 A C 1.110 178.694 177.584 -0.000 0.000 1.032 62 A CA 0.493 52.545 52.037 0.024 0.000 0.760 62 A CB -0.267 18.744 19.000 0.019 0.000 0.946 62 A HN 0.252 nan 8.150 nan 0.000 0.512 63 T N -0.095 114.462 114.554 0.005 0.000 2.766 63 T HA 0.503 4.850 4.350 -0.004 0.000 0.295 63 T C 1.418 176.113 174.700 -0.009 0.000 1.024 63 T CA 0.526 62.623 62.100 -0.005 0.000 1.018 63 T CB 0.603 69.472 68.868 0.001 0.000 1.002 63 T HN 1.104 nan 8.240 nan 0.000 0.532 64 E N 0.617 120.808 120.200 -0.014 0.000 2.058 64 E HA -0.030 4.318 4.350 -0.004 0.000 0.194 64 E C 2.559 179.158 176.600 -0.002 0.000 0.997 64 E CA 2.044 58.437 56.400 -0.013 0.000 0.801 64 E CB -1.419 28.273 29.700 -0.014 0.000 0.746 64 E HN 0.990 nan 8.360 nan 0.000 0.450 65 A N 0.974 123.795 122.820 0.002 0.000 1.873 65 A HA -0.301 4.017 4.320 -0.004 0.000 0.218 65 A C 2.243 179.833 177.584 0.010 0.000 1.193 65 A CA 2.179 54.220 52.037 0.007 0.000 0.629 65 A CB -0.612 18.393 19.000 0.008 0.000 0.826 65 A HN 0.613 nan 8.150 nan 0.000 0.447 66 E N -1.026 119.179 120.200 0.009 0.000 2.058 66 E HA -0.227 4.120 4.350 -0.004 0.000 0.194 66 E C 2.316 178.922 176.600 0.009 0.000 0.997 66 E CA 1.326 57.733 56.400 0.012 0.000 0.801 66 E CB -0.193 29.515 29.700 0.014 0.000 0.746 66 E HN 0.582 nan 8.360 nan 0.000 0.450 67 R N 0.926 121.428 120.500 0.003 0.000 2.122 67 R HA -0.274 4.063 4.340 -0.004 0.000 0.236 67 R C 2.416 178.720 176.300 0.007 0.000 1.129 67 R CA 2.310 58.410 56.100 -0.001 0.000 0.925 67 R CB -0.244 30.052 30.300 -0.006 0.000 0.850 67 R HN 0.172 nan 8.270 nan 0.000 0.431 68 E N 0.666 120.873 120.200 0.013 0.000 2.130 68 E HA -0.276 4.072 4.350 -0.004 0.000 0.196 68 E C 1.782 178.398 176.600 0.027 0.000 0.998 68 E CA 1.893 58.307 56.400 0.022 0.000 0.806 68 E CB -0.242 29.471 29.700 0.020 0.000 0.738 68 E HN 0.226 nan 8.360 nan 0.000 0.459 69 K N 1.200 121.614 120.400 0.024 0.000 2.001 69 K HA -0.042 4.276 4.320 -0.004 0.000 0.208 69 K C 2.033 178.656 176.600 0.038 0.000 1.048 69 K CA 1.880 58.185 56.287 0.029 0.000 0.932 69 K CB -0.668 31.847 32.500 0.025 0.000 0.715 69 K HN 0.330 nan 8.250 nan 0.000 0.437 70 I N 0.814 121.401 120.570 0.028 0.000 2.194 70 I HA -0.291 3.877 4.170 -0.004 0.000 0.246 70 I C 2.169 178.316 176.117 0.052 0.000 1.093 70 I CA 1.326 62.642 61.300 0.027 0.000 1.355 70 I CB -0.264 37.728 38.000 -0.013 0.000 1.046 70 I HN 0.129 nan 8.210 nan 0.000 0.413 71 L N 0.098 121.345 121.223 0.040 0.000 2.275 71 L HA -0.081 4.256 4.340 -0.004 0.000 0.215 71 L C 2.555 179.498 176.870 0.122 0.000 1.119 71 L CA 1.129 56.016 54.840 0.079 0.000 0.790 71 L CB -0.962 41.143 42.059 0.076 0.000 0.919 71 L HN 0.342 nan 8.230 nan 0.000 0.443 72 G N -0.235 108.616 108.800 0.085 0.000 2.395 72 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.214 72 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.214 72 G C 1.103 176.048 174.900 0.075 0.000 1.177 72 G CA 0.499 45.641 45.100 0.070 0.000 0.794 72 G HN 0.274 nan 8.290 nan 0.000 0.532 73 D N 0.292 120.744 120.400 0.088 0.000 2.117 73 D HA -0.094 4.544 4.640 -0.004 0.000 0.197 73 D C 1.971 178.336 176.300 0.108 0.000 0.987 73 D CA 0.450 54.504 54.000 0.090 0.000 0.829 73 D CB -0.371 40.486 40.800 0.096 0.000 0.961 73 D HN 0.255 nan 8.370 nan 0.000 0.460 74 F N 1.819 121.763 119.950 -0.009 0.000 2.051 74 F HA -0.151 4.373 4.527 -0.004 0.000 0.296 74 F C 1.965 177.753 175.800 -0.020 0.000 1.122 74 F CA 1.453 59.435 58.000 -0.030 0.000 1.201 74 F CB -0.559 38.391 39.000 -0.084 0.000 0.978 74 F HN -0.116 nan 8.300 nan 0.000 0.472 75 N N -0.624 118.115 118.700 0.066 0.000 2.205 75 N HA -0.252 4.486 4.740 -0.004 0.000 0.186 75 N C 1.756 177.220 175.510 -0.076 0.000 1.015 75 N CA 1.038 54.077 53.050 -0.019 0.000 0.862 75 N CB -0.193 38.330 38.487 0.061 0.000 0.986 75 N HN 0.281 nan 8.380 nan 0.000 0.429 76 Q N 0.938 120.711 119.800 -0.045 0.000 2.050 76 Q HA -0.007 4.330 4.340 -0.004 0.000 0.202 76 Q C 1.951 177.909 176.000 -0.070 0.000 0.980 76 Q CA 1.800 57.583 55.803 -0.032 0.000 0.840 76 Q CB -0.375 28.367 28.738 0.008 0.000 0.898 76 Q HN 0.376 nan 8.270 nan 0.000 0.424 77 A N 0.109 122.855 122.820 -0.123 0.000 1.902 77 A HA -0.147 4.170 4.320 -0.004 0.000 0.217 77 A C 2.129 179.517 177.584 -0.327 0.000 1.181 77 A CA 1.487 53.393 52.037 -0.218 0.000 0.623 77 A CB -0.865 17.985 19.000 -0.250 0.000 0.818 77 A HN 0.449 nan 8.150 nan 0.000 0.443 78 L N -0.789 120.212 121.223 -0.369 0.000 2.012 78 L HA -0.224 4.114 4.340 -0.004 0.000 0.210 78 L C 2.663 179.424 176.870 -0.182 0.000 1.073 78 L CA 1.559 56.213 54.840 -0.310 0.000 0.748 78 L CB -0.508 41.364 42.059 -0.313 0.000 0.891 78 L HN 0.233 nan 8.230 nan 0.000 0.431 79 K N 0.120 120.441 120.400 -0.130 0.000 2.057 79 K HA -0.165 4.152 4.320 -0.004 0.000 0.207 79 K C 1.738 178.301 176.600 -0.061 0.000 1.049 79 K CA 1.556 57.799 56.287 -0.073 0.000 0.931 79 K CB -0.436 32.038 32.500 -0.043 0.000 0.714 79 K HN 0.290 nan 8.250 nan 0.000 0.440 80 D N -0.535 119.827 120.400 -0.062 0.000 2.178 80 D HA -0.104 4.533 4.640 -0.004 0.000 0.202 80 D C 1.860 178.131 176.300 -0.047 0.000 0.974 80 D CA 1.729 55.715 54.000 -0.023 0.000 0.841 80 D CB -0.094 40.735 40.800 0.049 0.000 0.953 80 D HN 0.410 nan 8.370 nan 0.000 0.478 81 T N -4.267 110.213 114.554 -0.123 0.000 3.039 81 T HA 0.311 4.659 4.350 -0.004 0.000 0.250 81 T C 1.817 176.464 174.700 -0.089 0.000 1.052 81 T CA 0.892 62.916 62.100 -0.126 0.000 1.125 81 T CB 0.498 69.221 68.868 -0.242 0.000 0.908 81 T HN 0.193 nan 8.240 nan 0.000 0.473 82 G N 1.216 109.959 108.800 -0.095 0.000 2.176 82 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.232 82 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.232 82 G C -0.008 174.828 174.900 -0.107 0.000 0.986 82 G CA 0.010 45.066 45.100 -0.073 0.000 0.643 82 G HN 0.615 nan 8.290 nan 0.000 0.522 83 L N 1.338 122.480 121.223 -0.135 0.000 2.490 83 L HA 0.226 4.563 4.340 -0.004 0.000 0.274 83 L C 0.970 177.735 176.870 -0.176 0.000 1.201 83 L CA 0.127 54.872 54.840 -0.158 0.000 0.869 83 L CB 0.459 42.442 42.059 -0.126 0.000 1.123 83 L HN 0.110 nan 8.230 nan 0.000 0.484 84 K N 2.816 123.052 120.400 -0.273 0.000 2.127 84 K HA 0.449 4.767 4.320 -0.004 0.000 0.240 84 K C -0.570 175.986 176.600 -0.073 0.000 1.024 84 K CA -0.625 55.536 56.287 -0.212 0.000 0.918 84 K CB 1.418 33.700 32.500 -0.365 0.000 1.108 84 K HN 0.258 nan 8.250 nan 0.000 0.485 85 V N 2.906 122.832 119.914 0.020 0.000 2.383 85 V HA 0.118 4.236 4.120 -0.004 0.000 0.264 85 V C -1.996 174.139 176.094 0.070 0.000 1.001 85 V CA -1.098 61.278 62.300 0.127 0.000 0.828 85 V CB 1.122 33.109 31.823 0.274 0.000 1.069 85 V HN 0.559 nan 8.190 nan 0.000 0.451 86 P HA 0.028 nan 4.420 nan 0.000 0.222 86 P C 0.362 177.682 177.300 0.033 0.000 1.153 86 P CA 0.967 64.109 63.100 0.070 0.000 0.798 86 P CB 0.425 32.209 31.700 0.140 0.000 0.796 87 M N -0.472 119.111 119.600 -0.027 0.000 2.484 87 M HA 0.402 4.879 4.480 -0.004 0.000 0.289 87 M C -2.123 174.016 176.300 -0.267 0.000 1.206 87 M CA -0.957 54.245 55.300 -0.163 0.000 0.892 87 M CB 2.486 34.889 32.600 -0.328 0.000 1.712 87 M HN -0.407 nan 8.290 nan 0.000 0.462 88 V N 1.922 121.622 119.914 -0.356 0.000 2.876 88 V HA 0.834 4.952 4.120 -0.004 0.000 0.312 88 V C -0.399 175.301 176.094 -0.657 0.000 1.085 88 V CA -0.418 61.542 62.300 -0.566 0.000 0.945 88 V CB 2.217 33.757 31.823 -0.472 0.000 1.017 88 V HN 1.001 nan 8.190 nan 0.000 0.428 89 T N 1.417 115.576 114.554 -0.658 0.000 2.812 89 T HA 0.653 5.001 4.350 -0.004 0.000 0.294 89 T C -0.858 173.610 174.700 -0.387 0.000 1.159 89 T CA -0.219 61.445 62.100 -0.726 0.000 1.008 89 T CB 2.141 70.629 68.868 -0.634 0.000 1.289 89 T HN 0.768 nan 8.240 nan 0.000 0.514 90 T N 2.949 117.361 114.554 -0.236 0.000 2.885 90 T HA 0.474 4.821 4.350 -0.004 0.000 0.285 90 T C -0.423 174.268 174.700 -0.015 0.000 1.019 90 T CA -0.812 61.262 62.100 -0.044 0.000 1.010 90 T CB 1.112 69.972 68.868 -0.015 0.000 1.022 90 T HN 0.540 nan 8.240 nan 0.000 0.466 91 N N 2.662 121.281 118.700 -0.133 0.000 2.469 91 N HA 0.205 4.942 4.740 -0.004 0.000 0.239 91 N C -0.528 174.624 175.510 -0.597 0.000 1.053 91 N CA -0.331 52.391 53.050 -0.546 0.000 0.937 91 N CB 0.165 38.286 38.487 -0.610 0.000 1.163 91 N HN 0.568 nan 8.380 nan 0.000 0.509 92 L N 4.632 125.456 121.223 -0.666 0.000 3.154 92 L HA 0.280 4.618 4.340 -0.004 0.000 0.266 92 L C 0.067 176.619 176.870 -0.530 0.000 1.300 92 L CA -0.187 54.063 54.840 -0.982 0.000 1.028 92 L CB -0.341 41.166 42.059 -0.921 0.000 1.412 92 L HN 0.487 nan 8.230 nan 0.000 0.564 93 F N -5.196 114.668 119.950 -0.143 0.000 2.839 93 F HA 0.259 4.783 4.527 -0.004 0.000 0.355 93 F C 1.733 177.601 175.800 0.113 0.000 0.904 93 F CA -0.164 57.826 58.000 -0.017 0.000 1.098 93 F CB -0.280 38.651 39.000 -0.115 0.000 0.982 93 F HN -0.138 nan 8.300 nan 0.000 0.600 94 S N -0.492 115.156 115.700 -0.088 0.000 2.377 94 S HA -0.069 4.398 4.470 -0.004 0.000 0.223 94 S C 0.601 175.218 174.600 0.028 0.000 1.030 94 S CA 0.791 59.019 58.200 0.047 0.000 0.970 94 S CB -0.714 62.452 63.200 -0.058 0.000 0.830 94 S HN 0.563 nan 8.310 nan 0.000 0.473 95 H N 3.295 122.303 119.070 -0.104 0.000 2.815 95 H HA 0.121 4.675 4.556 -0.004 0.000 0.350 95 H C -1.851 173.349 175.328 -0.214 0.000 1.080 95 H CA -1.278 54.591 56.048 -0.298 0.000 1.433 95 H CB 0.751 30.109 29.762 -0.673 0.000 1.432 95 H HN -0.098 nan 8.280 nan 0.000 0.592 96 P HA -0.246 nan 4.420 nan 0.000 0.218 96 P C 1.544 178.822 177.300 -0.036 0.000 1.146 96 P CA 0.888 63.884 63.100 -0.173 0.000 0.820 96 P CB 0.073 31.619 31.700 -0.256 0.000 0.778 97 V N -1.651 118.292 119.914 0.049 0.000 2.594 97 V HA -0.175 3.943 4.120 -0.004 0.000 0.253 97 V C 1.153 177.146 176.094 -0.168 0.000 1.069 97 V CA 1.581 63.797 62.300 -0.141 0.000 1.082 97 V CB -0.987 30.612 31.823 -0.374 0.000 0.680 97 V HN -0.054 nan 8.190 nan 0.000 0.469 98 F N 0.891 120.911 119.950 0.116 0.000 2.730 98 F HA 0.262 4.787 4.527 -0.004 0.000 0.295 98 F C 1.840 177.655 175.800 0.025 0.000 1.143 98 F CA -0.311 57.727 58.000 0.064 0.000 1.367 98 F CB -0.648 38.375 39.000 0.037 0.000 0.970 98 F HN 0.271 nan 8.300 nan 0.000 0.514 99 K N -0.522 119.958 120.400 0.134 0.000 2.209 99 K HA -0.175 4.143 4.320 -0.004 0.000 0.204 99 K C 0.723 177.356 176.600 0.054 0.000 1.048 99 K CA 1.948 58.276 56.287 0.068 0.000 0.940 99 K CB -0.095 32.422 32.500 0.029 0.000 0.729 99 K HN 0.178 nan 8.250 nan 0.000 0.451 100 D N 0.223 120.669 120.400 0.077 0.000 2.462 100 D HA 0.207 4.844 4.640 -0.004 0.000 0.221 100 D C -0.036 176.300 176.300 0.059 0.000 1.173 100 D CA 0.553 54.584 54.000 0.052 0.000 0.831 100 D CB 0.884 41.722 40.800 0.064 0.000 1.001 100 D HN 0.466 nan 8.370 nan 0.000 0.499 101 G N -1.786 107.064 108.800 0.083 0.000 2.462 101 G HA2 0.228 4.185 3.960 -0.004 0.000 0.685 101 G HA3 0.228 4.185 3.960 -0.004 0.000 0.685 101 G C 0.484 175.483 174.900 0.165 0.000 1.295 101 G CA -0.393 44.739 45.100 0.054 0.000 0.941 101 G HN 0.325 nan 8.290 nan 0.000 0.554 102 G N -1.272 107.549 108.800 0.034 0.000 2.543 102 G HA2 0.460 4.417 3.960 -0.004 0.000 0.221 102 G HA3 0.460 4.417 3.960 -0.004 0.000 0.221 102 G C 1.381 176.404 174.900 0.206 0.000 1.902 102 G CA 1.039 46.150 45.100 0.017 0.000 0.838 102 G HN 0.552 nan 8.290 nan 0.000 0.650 103 F N 2.149 122.102 119.950 0.005 0.000 2.202 103 F HA -0.002 4.523 4.527 -0.004 0.000 0.301 103 F C 2.799 178.638 175.800 0.065 0.000 1.082 103 F CA 1.468 59.489 58.000 0.036 0.000 1.313 103 F CB -1.035 37.981 39.000 0.027 0.000 1.024 103 F HN 0.295 nan 8.300 nan 0.000 0.495 104 T N -4.121 110.583 114.554 0.251 0.000 3.174 104 T HA 0.206 4.553 4.350 -0.004 0.000 0.269 104 T C 0.622 175.435 174.700 0.189 0.000 1.017 104 T CA -0.093 62.140 62.100 0.221 0.000 0.899 104 T CB -0.336 68.718 68.868 0.311 0.000 1.077 104 T HN 0.017 nan 8.240 nan 0.000 0.552 105 S N 1.408 117.212 115.700 0.174 0.000 2.558 105 S HA 0.079 4.546 4.470 -0.004 0.000 0.288 105 S C 1.303 175.983 174.600 0.133 0.000 1.318 105 S CA -0.396 57.895 58.200 0.153 0.000 1.056 105 S CB 0.142 63.451 63.200 0.183 0.000 0.853 105 S HN 0.422 nan 8.310 nan 0.000 0.505 106 N N 2.392 121.159 118.700 0.112 0.000 2.309 106 N HA -0.045 4.692 4.740 -0.004 0.000 0.182 106 N C 0.194 175.753 175.510 0.082 0.000 1.018 106 N CA 0.616 53.722 53.050 0.093 0.000 0.876 106 N CB -0.268 38.268 38.487 0.081 0.000 0.972 106 N HN 0.691 nan 8.380 nan 0.000 0.434 107 D N 0.758 121.208 120.400 0.084 0.000 2.339 107 D HA -0.003 4.634 4.640 -0.004 0.000 0.256 107 D C 1.084 177.439 176.300 0.091 0.000 1.214 107 D CA -0.072 53.974 54.000 0.077 0.000 0.877 107 D CB 0.937 41.779 40.800 0.071 0.000 1.111 107 D HN 0.082 nan 8.370 nan 0.000 0.478 108 R N 2.389 122.933 120.500 0.075 0.000 2.096 108 R HA -0.153 4.185 4.340 -0.004 0.000 0.235 108 R C 1.990 178.345 176.300 0.091 0.000 1.127 108 R CA 1.722 57.868 56.100 0.076 0.000 0.968 108 R CB 0.016 30.349 30.300 0.055 0.000 0.861 108 R HN 0.479 nan 8.270 nan 0.000 0.440 109 S N -0.207 115.543 115.700 0.082 0.000 2.453 109 S HA -0.031 4.437 4.470 -0.004 0.000 0.231 109 S C 1.927 176.615 174.600 0.147 0.000 1.005 109 S CA 0.647 58.903 58.200 0.093 0.000 0.949 109 S CB -0.235 62.997 63.200 0.054 0.000 0.774 109 S HN 0.371 nan 8.310 nan 0.000 0.510 110 I N 1.314 121.980 120.570 0.161 0.000 2.406 110 I HA -0.054 4.113 4.170 -0.004 0.000 0.249 110 I C 2.945 179.248 176.117 0.310 0.000 1.122 110 I CA 0.724 62.173 61.300 0.250 0.000 1.431 110 I CB -0.318 37.805 38.000 0.206 0.000 1.087 110 I HN 0.236 nan 8.210 nan 0.000 0.424 111 R N 1.084 121.719 120.500 0.226 0.000 2.081 111 R HA -0.136 4.202 4.340 -0.004 0.000 0.235 111 R C 2.441 178.864 176.300 0.205 0.000 1.131 111 R CA 1.342 57.574 56.100 0.221 0.000 0.960 111 R CB -0.358 30.037 30.300 0.160 0.000 0.856 111 R HN 0.400 nan 8.270 nan 0.000 0.436 112 R N -0.309 120.294 120.500 0.173 0.000 2.092 112 R HA -0.117 4.221 4.340 -0.004 0.000 0.231 112 R C 2.129 178.553 176.300 0.206 0.000 1.119 112 R CA 1.324 57.510 56.100 0.143 0.000 0.970 112 R CB -0.440 29.929 30.300 0.116 0.000 0.864 112 R HN 0.177 nan 8.270 nan 0.000 0.440 113 F N 1.820 121.848 119.950 0.131 0.000 2.113 113 F HA -0.043 4.481 4.527 -0.004 0.000 0.297 113 F C 2.315 178.260 175.800 0.243 0.000 1.103 113 F CA 1.117 59.208 58.000 0.153 0.000 1.248 113 F CB -0.470 38.604 39.000 0.123 0.000 0.999 113 F HN -0.025 nan 8.300 nan 0.000 0.475 114 A N 0.383 123.331 122.820 0.213 0.000 1.908 114 A HA -0.176 4.141 4.320 -0.004 0.000 0.218 114 A C 2.130 179.775 177.584 0.101 0.000 1.181 114 A CA 1.784 53.878 52.037 0.095 0.000 0.627 114 A CB -1.293 17.836 19.000 0.215 0.000 0.818 114 A HN 0.490 nan 8.150 nan 0.000 0.445 115 L N -0.286 121.060 121.223 0.205 0.000 2.017 115 L HA -0.044 4.294 4.340 -0.004 0.000 0.208 115 L C 2.676 179.548 176.870 0.003 0.000 1.073 115 L CA 2.223 57.156 54.840 0.155 0.000 0.745 115 L CB -0.873 41.180 42.059 -0.009 0.000 0.894 115 L HN 0.337 nan 8.230 nan 0.000 0.432 116 A N -0.867 121.930 122.820 -0.039 0.000 1.930 116 A HA -0.241 4.076 4.320 -0.004 0.000 0.217 116 A C 2.449 180.004 177.584 -0.049 0.000 1.175 116 A CA 1.814 53.806 52.037 -0.075 0.000 0.627 116 A CB -0.584 18.440 19.000 0.040 0.000 0.815 116 A HN 0.478 nan 8.150 nan 0.000 0.443 117 K N -0.364 119.951 120.400 -0.142 0.000 2.097 117 K HA -0.076 4.242 4.320 -0.004 0.000 0.206 117 K C 1.784 178.381 176.600 -0.005 0.000 1.049 117 K CA 1.416 57.628 56.287 -0.125 0.000 0.933 117 K CB -0.188 32.118 32.500 -0.322 0.000 0.717 117 K HN 0.262 nan 8.250 nan 0.000 0.442 118 V N 1.460 121.384 119.914 0.016 0.000 2.323 118 V HA -0.227 3.890 4.120 -0.004 0.000 0.244 118 V C 2.197 178.267 176.094 -0.041 0.000 1.041 118 V CA 1.456 63.819 62.300 0.105 0.000 1.025 118 V CB -0.274 31.702 31.823 0.255 0.000 0.656 118 V HN 0.302 nan 8.190 nan 0.000 0.451 119 L N -0.785 120.333 121.223 -0.175 0.000 2.046 119 L HA -0.219 4.118 4.340 -0.004 0.000 0.208 119 L C 2.469 179.139 176.870 -0.333 0.000 1.077 119 L CA 1.893 56.492 54.840 -0.402 0.000 0.747 119 L CB -0.808 40.848 42.059 -0.673 0.000 0.896 119 L HN 0.420 nan 8.230 nan 0.000 0.432 120 H N -1.236 117.778 119.070 -0.094 0.000 2.389 120 H HA -0.138 4.416 4.556 -0.004 0.000 0.299 120 H C 2.131 177.478 175.328 0.033 0.000 1.081 120 H CA 1.436 57.472 56.048 -0.020 0.000 1.345 120 H CB 0.043 29.791 29.762 -0.023 0.000 1.393 120 H HN 0.233 nan 8.280 nan 0.000 0.520 121 N N 0.461 119.255 118.700 0.157 0.000 2.244 121 N HA -0.090 4.647 4.740 -0.004 0.000 0.183 121 N C 1.545 177.141 175.510 0.143 0.000 1.016 121 N CA 0.730 53.908 53.050 0.214 0.000 0.866 121 N CB -0.061 38.617 38.487 0.319 0.000 0.980 121 N HN 0.335 nan 8.380 nan 0.000 0.430 122 I N 0.235 120.731 120.570 -0.123 0.000 2.252 122 I HA -0.224 3.943 4.170 -0.004 0.000 0.245 122 I C 1.360 177.441 176.117 -0.060 0.000 1.102 122 I CA 0.959 62.095 61.300 -0.273 0.000 1.385 122 I CB -0.244 37.596 38.000 -0.268 0.000 1.064 122 I HN 0.099 nan 8.210 nan 0.000 0.414 123 D N 0.862 121.325 120.400 0.105 0.000 2.097 123 D HA -0.185 4.452 4.640 -0.004 0.000 0.195 123 D C 2.054 178.344 176.300 -0.017 0.000 0.989 123 D CA 1.171 55.220 54.000 0.082 0.000 0.827 123 D CB -0.407 40.535 40.800 0.236 0.000 0.966 123 D HN 0.186 nan 8.370 nan 0.000 0.456 124 L N 0.949 122.216 121.223 0.073 0.000 2.046 124 L HA -0.104 4.233 4.340 -0.004 0.000 0.208 124 L C 2.146 179.068 176.870 0.086 0.000 1.077 124 L CA 1.768 56.674 54.840 0.109 0.000 0.747 124 L CB -0.656 41.513 42.059 0.183 0.000 0.896 124 L HN -0.022 nan 8.230 nan 0.000 0.432 125 A N -0.345 122.515 122.820 0.067 0.000 1.883 125 A HA -0.172 4.145 4.320 -0.004 0.000 0.217 125 A C 2.479 180.024 177.584 -0.065 0.000 1.186 125 A CA 2.118 54.188 52.037 0.056 0.000 0.624 125 A CB -1.316 17.796 19.000 0.187 0.000 0.822 125 A HN 0.600 nan 8.150 nan 0.000 0.444 126 A N -0.381 122.274 122.820 -0.275 0.000 1.851 126 A HA -0.259 4.058 4.320 -0.004 0.000 0.216 126 A C 2.065 179.521 177.584 -0.213 0.000 1.195 126 A CA 2.025 53.781 52.037 -0.468 0.000 0.622 126 A CB -0.804 17.380 19.000 -1.359 0.000 0.831 126 A HN 0.677 nan 8.150 nan 0.000 0.444 127 E N -0.910 119.205 120.200 -0.141 0.000 2.130 127 E HA -0.213 4.134 4.350 -0.004 0.000 0.196 127 E C 1.649 178.270 176.600 0.036 0.000 0.998 127 E CA 1.568 57.955 56.400 -0.022 0.000 0.806 127 E CB -0.144 29.572 29.700 0.026 0.000 0.738 127 E HN 0.562 nan 8.360 nan 0.000 0.459 128 M N -0.943 118.701 119.600 0.074 0.000 2.561 128 M HA 0.122 4.600 4.480 -0.004 0.000 0.238 128 M C 1.315 177.662 176.300 0.078 0.000 1.131 128 M CA 0.983 56.360 55.300 0.128 0.000 1.046 128 M CB 0.528 33.272 32.600 0.239 0.000 1.532 128 M HN 0.316 nan 8.290 nan 0.000 0.497 129 G N 1.551 110.369 108.800 0.029 0.000 2.147 129 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.244 129 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.244 129 G C 0.289 175.200 174.900 0.018 0.000 1.005 129 G CA 0.256 45.365 45.100 0.014 0.000 0.713 129 G HN 0.746 nan 8.290 nan 0.000 0.515 130 A N -1.050 121.782 122.820 0.021 0.000 2.407 130 A HA 0.731 5.048 4.320 -0.004 0.000 0.248 130 A C 1.148 178.745 177.584 0.022 0.000 1.082 130 A CA 1.552 53.602 52.037 0.022 0.000 0.785 130 A CB 0.405 19.413 19.000 0.014 0.000 1.020 130 A HN 1.621 nan 8.150 nan 0.000 0.489 131 E N 0.695 120.912 120.200 0.028 0.000 2.389 131 E HA 0.285 4.632 4.350 -0.004 0.000 0.199 131 E C 0.528 177.158 176.600 0.051 0.000 0.978 131 E CA 1.187 57.602 56.400 0.025 0.000 0.912 131 E CB 0.032 29.735 29.700 0.005 0.000 0.907 131 E HN 0.697 nan 8.360 nan 0.000 0.494 132 T N -0.226 114.364 114.554 0.060 0.000 2.841 132 T HA 0.606 4.954 4.350 -0.004 0.000 0.283 132 T C -1.547 173.193 174.700 0.068 0.000 1.000 132 T CA -0.497 61.650 62.100 0.079 0.000 0.977 132 T CB 1.115 69.998 68.868 0.025 0.000 0.979 132 T HN 0.239 nan 8.240 nan 0.000 0.446 133 F N 3.414 123.351 119.950 -0.022 0.000 2.403 133 F HA 0.609 5.134 4.527 -0.004 0.000 0.355 133 F C -0.627 175.153 175.800 -0.033 0.000 1.119 133 F CA -0.823 57.153 58.000 -0.040 0.000 1.007 133 F CB 0.794 39.806 39.000 0.019 0.000 1.194 133 F HN 0.287 nan 8.300 nan 0.000 0.443 134 V N 7.091 126.715 119.914 -0.483 0.000 2.567 134 V HA 0.356 4.473 4.120 -0.004 0.000 0.289 134 V C 0.034 175.929 176.094 -0.331 0.000 1.049 134 V CA -0.484 61.629 62.300 -0.312 0.000 0.969 134 V CB 1.730 33.353 31.823 -0.333 0.000 0.995 134 V HN 0.701 nan 8.190 nan 0.000 0.471 135 M N 5.016 124.564 119.600 -0.086 0.000 2.018 135 M HA 0.282 4.759 4.480 -0.004 0.000 0.311 135 M C -1.443 174.897 176.300 0.066 0.000 0.928 135 M CA -0.226 55.057 55.300 -0.028 0.000 0.911 135 M CB 1.424 34.056 32.600 0.055 0.000 1.447 135 M HN 0.783 nan 8.290 nan 0.000 0.407 136 W N 3.988 125.218 121.300 -0.117 0.000 2.291 136 W HA 0.608 5.265 4.660 -0.004 0.000 0.312 136 W C 0.033 176.482 176.519 -0.116 0.000 1.061 136 W CA -0.944 56.347 57.345 -0.090 0.000 1.296 136 W CB 1.138 30.545 29.460 -0.087 0.000 1.223 136 W HN 0.680 nan 8.180 nan 0.000 0.421 137 G N 4.202 112.681 108.800 -0.534 0.000 3.506 137 G HA2 0.311 4.268 3.960 -0.004 0.000 0.268 137 G HA3 0.311 4.268 3.960 -0.004 0.000 0.268 137 G C 0.900 175.200 174.900 -1.000 0.000 0.959 137 G CA 0.000 44.717 45.100 -0.639 0.000 1.823 137 G HN 0.851 nan 8.290 nan 0.000 0.615 138 G N 1.331 109.101 108.800 -1.716 0.000 2.422 138 G HA2 -0.166 3.791 3.960 -0.004 0.000 0.218 138 G HA3 -0.166 3.791 3.960 -0.004 0.000 0.218 138 G C 1.680 176.058 174.900 -0.870 0.000 1.146 138 G CA 0.205 44.070 45.100 -2.059 0.000 0.769 138 G HN 0.441 nan 8.290 nan 0.000 0.547 139 R N 0.436 120.597 120.500 -0.563 0.000 2.362 139 R HA 0.119 4.457 4.340 -0.004 0.000 0.227 139 R C -0.225 175.894 176.300 -0.302 0.000 0.905 139 R CA 0.003 55.915 56.100 -0.314 0.000 1.067 139 R CB 0.429 30.648 30.300 -0.134 0.000 1.078 139 R HN 0.316 nan 8.270 nan 0.000 0.516 140 E N 1.487 121.465 120.200 -0.370 0.000 2.003 140 E HA 0.396 4.744 4.350 -0.004 0.000 0.279 140 E C 0.607 176.747 176.600 -0.767 0.000 1.132 140 E CA -0.064 56.140 56.400 -0.327 0.000 0.888 140 E CB 0.897 30.521 29.700 -0.127 0.000 1.056 140 E HN 0.332 nan 8.360 nan 0.000 0.399 141 G N 1.245 109.474 108.800 -0.952 0.000 2.452 141 G HA2 0.370 4.327 3.960 -0.004 0.000 0.224 141 G HA3 0.370 4.327 3.960 -0.004 0.000 0.224 141 G C -0.999 173.535 174.900 -0.609 0.000 1.208 141 G CA 0.018 44.343 45.100 -1.291 0.000 0.946 141 G HN 0.703 nan 8.290 nan 0.000 0.481 142 S N -1.672 113.782 115.700 -0.410 0.000 2.587 142 S HA 0.653 5.120 4.470 -0.004 0.000 0.269 142 S C -0.138 174.302 174.600 -0.267 0.000 1.154 142 S CA 0.185 58.249 58.200 -0.227 0.000 0.824 142 S CB 1.949 65.098 63.200 -0.085 0.000 1.118 142 S HN 0.537 nan 8.310 nan 0.000 0.462 143 E N -0.353 119.619 120.200 -0.380 0.000 2.251 143 E HA 0.326 4.674 4.350 -0.004 0.000 0.194 143 E C -0.813 175.343 176.600 -0.740 0.000 0.964 143 E CA 0.883 56.879 56.400 -0.672 0.000 0.868 143 E CB 0.072 29.131 29.700 -1.069 0.000 0.828 143 E HN 0.639 nan 8.360 nan 0.000 0.481 144 Y N -0.003 120.291 120.300 -0.009 0.000 2.429 144 Y HA 0.308 4.855 4.550 -0.004 0.000 0.342 144 Y C 0.689 176.601 175.900 0.019 0.000 1.004 144 Y CA -1.214 56.889 58.100 0.005 0.000 1.075 144 Y CB 1.207 39.672 38.460 0.007 0.000 1.214 144 Y HN -0.222 nan 8.280 nan 0.000 0.455 145 D N 1.822 122.318 120.400 0.160 0.000 2.178 145 D HA -0.055 4.583 4.640 -0.004 0.000 0.202 145 D C 1.828 178.196 176.300 0.115 0.000 0.974 145 D CA 1.382 55.449 54.000 0.112 0.000 0.841 145 D CB -0.165 40.687 40.800 0.085 0.000 0.953 145 D HN 0.909 nan 8.370 nan 0.000 0.478 146 G N -0.199 108.674 108.800 0.122 0.000 3.314 146 G HA2 0.010 3.967 3.960 -0.004 0.000 0.238 146 G HA3 0.010 3.967 3.960 -0.004 0.000 0.238 146 G C 1.388 176.347 174.900 0.099 0.000 1.184 146 G CA -0.155 45.000 45.100 0.092 0.000 0.806 146 G HN 0.071 nan 8.290 nan 0.000 0.536 147 S N -0.012 115.766 115.700 0.129 0.000 2.428 147 S HA 0.108 4.575 4.470 -0.004 0.000 0.230 147 S C 0.991 175.661 174.600 0.118 0.000 1.014 147 S CA 0.741 59.020 58.200 0.130 0.000 0.957 147 S CB 0.142 63.436 63.200 0.156 0.000 0.784 147 S HN 0.200 nan 8.310 nan 0.000 0.499 148 K N 1.383 121.860 120.400 0.128 0.000 2.435 148 K HA 0.278 4.596 4.320 -0.004 0.000 0.251 148 K C -1.452 175.198 176.600 0.083 0.000 0.954 148 K CA -0.649 55.716 56.287 0.129 0.000 0.820 148 K CB 1.412 34.051 32.500 0.231 0.000 1.292 148 K HN -0.064 nan 8.250 nan 0.000 0.436 149 D N 3.024 123.455 120.400 0.052 0.000 2.380 149 D HA 0.134 4.772 4.640 -0.004 0.000 0.230 149 D C 0.889 177.175 176.300 -0.023 0.000 1.154 149 D CA -0.248 53.764 54.000 0.020 0.000 0.859 149 D CB 0.685 41.493 40.800 0.014 0.000 1.045 149 D HN 0.411 nan 8.370 nan 0.000 0.495 150 L N 3.262 124.464 121.223 -0.034 0.000 2.191 150 L HA -0.104 4.233 4.340 -0.004 0.000 0.212 150 L C 2.410 179.195 176.870 -0.141 0.000 1.103 150 L CA 1.123 55.892 54.840 -0.118 0.000 0.769 150 L CB -0.316 41.712 42.059 -0.053 0.000 0.908 150 L HN 0.442 nan 8.230 nan 0.000 0.438 151 A N 0.194 122.970 122.820 -0.073 0.000 1.855 151 A HA -0.029 4.289 4.320 -0.004 0.000 0.213 151 A C 2.590 180.139 177.584 -0.058 0.000 1.195 151 A CA 1.310 53.316 52.037 -0.053 0.000 0.610 151 A CB -0.715 18.271 19.000 -0.023 0.000 0.837 151 A HN 0.326 nan 8.150 nan 0.000 0.444 152 A N 0.083 122.875 122.820 -0.046 0.000 1.940 152 A HA 0.077 4.394 4.320 -0.004 0.000 0.219 152 A C 2.477 180.032 177.584 -0.048 0.000 1.176 152 A CA 2.290 54.309 52.037 -0.030 0.000 0.631 152 A CB -1.025 17.971 19.000 -0.008 0.000 0.814 152 A HN 1.080 nan 8.150 nan 0.000 0.446 153 A N -0.285 122.459 122.820 -0.126 0.000 1.902 153 A HA -0.058 4.259 4.320 -0.004 0.000 0.217 153 A C 2.166 179.627 177.584 -0.205 0.000 1.181 153 A CA 1.602 53.508 52.037 -0.218 0.000 0.623 153 A CB -0.594 18.079 19.000 -0.544 0.000 0.818 153 A HN 0.495 nan 8.150 nan 0.000 0.443 154 L N -0.632 120.473 121.223 -0.197 0.000 2.072 154 L HA -0.141 4.196 4.340 -0.004 0.000 0.205 154 L C 2.059 178.992 176.870 0.106 0.000 1.079 154 L CA 1.221 56.050 54.840 -0.018 0.000 0.752 154 L CB -0.675 41.387 42.059 0.005 0.000 0.906 154 L HN 0.259 nan 8.230 nan 0.000 0.436 155 D N 0.014 120.436 120.400 0.038 0.000 2.123 155 D HA -0.144 4.493 4.640 -0.004 0.000 0.196 155 D C 2.391 178.722 176.300 0.052 0.000 0.992 155 D CA 0.979 55.004 54.000 0.042 0.000 0.833 155 D CB -0.141 40.665 40.800 0.011 0.000 0.954 155 D HN 0.143 nan 8.370 nan 0.000 0.455 156 R N 0.006 120.533 120.500 0.045 0.000 2.092 156 R HA -0.011 4.326 4.340 -0.004 0.000 0.231 156 R C 2.192 178.544 176.300 0.088 0.000 1.119 156 R CA 0.405 56.536 56.100 0.052 0.000 0.970 156 R CB -0.741 29.598 30.300 0.064 0.000 0.864 156 R HN 0.255 nan 8.270 nan 0.000 0.440 157 M N 0.714 120.401 119.600 0.145 0.000 2.086 157 M HA -0.115 4.362 4.480 -0.004 0.000 0.261 157 M C 2.293 178.813 176.300 0.368 0.000 1.067 157 M CA 1.667 57.108 55.300 0.236 0.000 1.116 157 M CB -0.260 32.375 32.600 0.057 0.000 1.348 157 M HN -0.074 nan 8.290 nan 0.000 0.407 158 R N -0.278 120.464 120.500 0.404 0.000 2.083 158 R HA -0.233 4.104 4.340 -0.004 0.000 0.237 158 R C 2.263 178.604 176.300 0.069 0.000 1.137 158 R CA 2.237 58.480 56.100 0.239 0.000 0.951 158 R CB -0.517 29.811 30.300 0.046 0.000 0.851 158 R HN 0.635 nan 8.270 nan 0.000 0.434 159 E N -1.015 119.187 120.200 0.004 0.000 2.049 159 E HA -0.198 4.150 4.350 -0.004 0.000 0.198 159 E C 1.793 178.281 176.600 -0.187 0.000 1.007 159 E CA 1.669 58.026 56.400 -0.071 0.000 0.809 159 E CB -0.346 29.314 29.700 -0.067 0.000 0.749 159 E HN 0.528 nan 8.360 nan 0.000 0.450 160 G N 0.341 108.913 108.800 -0.380 0.000 2.453 160 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.215 160 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.215 160 G C 1.669 176.243 174.900 -0.543 0.000 1.201 160 G CA 1.195 45.700 45.100 -0.992 0.000 0.784 160 G HN 0.261 nan 8.290 nan 0.000 0.545 161 V N 1.232 121.089 119.914 -0.096 0.000 2.407 161 V HA -0.139 3.979 4.120 -0.004 0.000 0.248 161 V C 2.459 178.618 176.094 0.108 0.000 1.055 161 V CA 2.111 64.514 62.300 0.173 0.000 1.049 161 V CB -0.390 31.660 31.823 0.378 0.000 0.662 161 V HN 0.243 nan 8.190 nan 0.000 0.455 162 D N -0.321 120.122 120.400 0.071 0.000 2.183 162 D HA -0.083 4.554 4.640 -0.004 0.000 0.203 162 D C 2.300 178.657 176.300 0.095 0.000 0.969 162 D CA 1.419 55.501 54.000 0.138 0.000 0.842 162 D CB -0.079 40.788 40.800 0.112 0.000 0.957 162 D HN 0.400 nan 8.370 nan 0.000 0.484 163 T N 0.631 115.176 114.554 -0.014 0.000 2.674 163 T HA -0.117 4.230 4.350 -0.004 0.000 0.265 163 T C 2.038 176.724 174.700 -0.023 0.000 1.039 163 T CA 1.584 63.660 62.100 -0.041 0.000 1.150 163 T CB -0.325 68.475 68.868 -0.114 0.000 0.864 163 T HN 0.159 nan 8.240 nan 0.000 0.427 164 A N 1.554 124.358 122.820 -0.026 0.000 1.917 164 A HA 0.005 4.323 4.320 -0.004 0.000 0.219 164 A C 2.614 180.227 177.584 0.048 0.000 1.182 164 A CA 2.139 54.192 52.037 0.027 0.000 0.633 164 A CB -1.150 17.901 19.000 0.084 0.000 0.819 164 A HN 0.533 nan 8.150 nan 0.000 0.448 165 A N -0.822 122.015 122.820 0.029 0.000 1.930 165 A HA 0.197 4.514 4.320 -0.004 0.000 0.217 165 A C 2.379 179.832 177.584 -0.218 0.000 1.175 165 A CA 1.767 53.789 52.037 -0.026 0.000 0.627 165 A CB -1.228 17.809 19.000 0.061 0.000 0.815 165 A HN 0.727 nan 8.150 nan 0.000 0.443 166 G N -1.770 106.839 108.800 -0.318 0.000 2.408 166 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.217 166 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.217 166 G C 1.526 176.318 174.900 -0.179 0.000 1.150 166 G CA 1.177 46.034 45.100 -0.405 0.000 0.776 166 G HN 0.528 nan 8.290 nan 0.000 0.542 167 Y N 1.356 121.542 120.300 -0.190 0.000 2.145 167 Y HA -0.093 4.455 4.550 -0.004 0.000 0.286 167 Y C 2.620 178.403 175.900 -0.195 0.000 1.145 167 Y CA 1.289 59.286 58.100 -0.172 0.000 1.148 167 Y CB -0.257 38.120 38.460 -0.139 0.000 0.981 167 Y HN 0.177 nan 8.280 nan 0.000 0.507 168 I N 0.227 120.703 120.570 -0.156 0.000 2.118 168 I HA -0.411 3.756 4.170 -0.004 0.000 0.241 168 I C 2.387 178.338 176.117 -0.277 0.000 1.070 168 I CA 2.001 63.198 61.300 -0.172 0.000 1.327 168 I CB -0.481 37.519 38.000 -0.000 0.000 1.034 168 I HN 0.185 nan 8.210 nan 0.000 0.405 169 K N 0.330 120.593 120.400 -0.227 0.000 2.063 169 K HA -0.205 4.112 4.320 -0.004 0.000 0.208 169 K C 1.762 178.219 176.600 -0.239 0.000 1.048 169 K CA 1.691 57.855 56.287 -0.204 0.000 0.928 169 K CB -0.235 32.146 32.500 -0.199 0.000 0.713 169 K HN 0.283 nan 8.250 nan 0.000 0.442 170 D N 0.567 120.795 120.400 -0.287 0.000 2.144 170 D HA -0.096 4.541 4.640 -0.004 0.000 0.200 170 D C 1.634 177.709 176.300 -0.376 0.000 0.978 170 D CA 1.060 54.896 54.000 -0.274 0.000 0.833 170 D CB 0.120 40.780 40.800 -0.233 0.000 0.961 170 D HN -0.001 nan 8.370 nan 0.000 0.470 171 K N -0.274 119.756 120.400 -0.616 0.000 2.418 171 K HA 0.122 4.439 4.320 -0.004 0.000 0.195 171 K C 1.083 177.301 176.600 -0.638 0.000 1.035 171 K CA 0.532 56.324 56.287 -0.825 0.000 1.003 171 K CB 0.234 31.732 32.500 -1.671 0.000 0.793 171 K HN 0.162 nan 8.250 nan 0.000 0.494 172 G N 2.123 110.676 108.800 -0.411 0.000 2.273 172 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.280 172 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.280 172 G C -0.387 174.468 174.900 -0.075 0.000 1.047 172 G CA 0.064 45.044 45.100 -0.199 0.000 0.869 172 G HN 0.118 nan 8.290 nan 0.000 0.502 173 Y N 0.285 120.510 120.300 -0.124 0.000 2.336 173 Y HA 0.324 4.872 4.550 -0.004 0.000 0.331 173 Y C 1.077 176.940 175.900 -0.061 0.000 1.211 173 Y CA -1.389 56.658 58.100 -0.089 0.000 1.346 173 Y CB 0.659 39.054 38.460 -0.109 0.000 1.271 173 Y HN 0.441 nan 8.280 nan 0.000 0.538 174 N N 3.489 122.265 118.700 0.126 0.000 2.719 174 N HA 0.331 5.068 4.740 -0.004 0.000 0.243 174 N C -1.285 174.254 175.510 0.048 0.000 1.104 174 N CA 0.014 53.095 53.050 0.051 0.000 0.981 174 N CB 0.047 38.551 38.487 0.028 0.000 1.290 174 N HN 0.612 nan 8.380 nan 0.000 0.513 175 L N 0.709 121.970 121.223 0.063 0.000 2.472 175 L HA 0.494 4.831 4.340 -0.004 0.000 0.260 175 L C -0.344 176.584 176.870 0.096 0.000 0.963 175 L CA -0.721 54.166 54.840 0.077 0.000 0.829 175 L CB 2.678 44.795 42.059 0.097 0.000 1.348 175 L HN 0.322 nan 8.230 nan 0.000 0.408 176 R N 2.204 122.780 120.500 0.126 0.000 2.778 176 R HA 0.685 5.022 4.340 -0.004 0.000 0.277 176 R C -1.065 175.429 176.300 0.323 0.000 0.977 176 R CA -0.849 55.382 56.100 0.218 0.000 0.950 176 R CB 2.530 32.896 30.300 0.110 0.000 1.165 176 R HN 0.429 nan 8.270 nan 0.000 0.474 177 I N 1.420 122.208 120.570 0.364 0.000 2.385 177 I HA 0.359 4.527 4.170 -0.004 0.000 0.294 177 I C -0.103 176.183 176.117 0.283 0.000 0.988 177 I CA -0.287 61.210 61.300 0.328 0.000 1.265 177 I CB 1.825 40.004 38.000 0.299 0.000 1.388 177 I HN 0.582 nan 8.210 nan 0.000 0.480 178 A N 7.719 130.661 122.820 0.203 0.000 2.310 178 A HA 0.699 5.016 4.320 -0.004 0.000 0.304 178 A C -0.644 176.990 177.584 0.083 0.000 1.231 178 A CA -0.542 51.563 52.037 0.112 0.000 0.799 178 A CB 0.508 19.597 19.000 0.149 0.000 1.162 178 A HN 0.646 nan 8.150 nan 0.000 0.486 179 L N 1.544 122.816 121.223 0.081 0.000 2.371 179 L HA 0.430 4.767 4.340 -0.004 0.000 0.272 179 L C 0.640 177.581 176.870 0.117 0.000 1.124 179 L CA -0.226 54.677 54.840 0.106 0.000 0.816 179 L CB 1.142 43.276 42.059 0.126 0.000 1.129 179 L HN 0.807 nan 8.230 nan 0.000 0.448 180 E N 4.254 124.551 120.200 0.161 0.000 2.141 180 E HA 0.356 4.703 4.350 -0.004 0.000 0.259 180 E C -2.477 174.318 176.600 0.324 0.000 0.883 180 E CA -1.968 54.568 56.400 0.226 0.000 0.744 180 E CB 1.456 31.290 29.700 0.224 0.000 1.150 180 E HN 0.278 nan 8.360 nan 0.000 0.420 181 P HA 0.191 nan 4.420 nan 0.000 0.274 181 P C -1.326 176.148 177.300 0.290 0.000 1.231 181 P CA -0.300 62.937 63.100 0.228 0.000 0.790 181 P CB 0.725 32.536 31.700 0.184 0.000 0.951 182 K N 2.650 123.136 120.400 0.144 0.000 2.561 182 K HA 0.266 4.583 4.320 -0.004 0.000 0.254 182 K C -2.386 174.184 176.600 -0.050 0.000 0.942 182 K CA -1.666 54.600 56.287 -0.036 0.000 0.818 182 K CB 2.002 34.431 32.500 -0.118 0.000 1.306 182 K HN 0.095 nan 8.250 nan 0.000 0.435 183 P HA -0.109 nan 4.420 nan 0.000 0.217 183 P C -0.610 176.630 177.300 -0.100 0.000 1.154 183 P CA 0.997 64.051 63.100 -0.077 0.000 0.841 183 P CB 0.057 31.729 31.700 -0.047 0.000 0.788 184 N N -1.497 117.145 118.700 -0.097 0.000 3.020 184 N HA 0.095 4.833 4.740 -0.004 0.000 0.248 184 N C -1.290 174.177 175.510 -0.072 0.000 1.480 184 N CA -0.558 52.434 53.050 -0.097 0.000 0.874 184 N CB 1.418 39.858 38.487 -0.080 0.000 1.433 184 N HN -0.080 nan 8.380 nan 0.000 0.530 185 E N 0.005 120.170 120.200 -0.059 0.000 7.199 185 E HA -0.094 4.253 4.350 -0.004 0.000 0.263 185 E C -2.110 174.516 176.600 0.044 0.000 1.009 185 E CA -0.121 56.270 56.400 -0.015 0.000 1.473 185 E CB 0.142 29.845 29.700 0.006 0.000 0.927 185 E HN 0.575 nan 8.360 nan 0.000 0.276 186 P HA -0.001 nan 4.420 nan 0.000 0.240 186 P C 0.159 177.404 177.300 -0.091 0.000 1.190 186 P CA 0.428 63.508 63.100 -0.033 0.000 0.781 186 P CB 0.294 31.985 31.700 -0.016 0.000 0.931 187 R N -0.204 120.208 120.500 -0.148 0.000 2.543 187 R HA 0.369 4.706 4.340 -0.004 0.000 0.268 187 R C 1.955 178.153 176.300 -0.169 0.000 1.067 187 R CA 0.014 56.002 56.100 -0.187 0.000 1.142 187 R CB -0.938 29.200 30.300 -0.270 0.000 1.110 187 R HN -0.028 nan 8.270 nan 0.000 0.549 188 G N 0.327 109.011 108.800 -0.194 0.000 2.421 188 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.216 188 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.216 188 G C -0.149 174.659 174.900 -0.153 0.000 1.171 188 G CA 0.802 45.800 45.100 -0.170 0.000 0.775 188 G HN 0.476 nan 8.290 nan 0.000 0.543 189 D N -0.278 120.007 120.400 -0.192 0.000 2.696 189 D HA 0.433 5.070 4.640 -0.004 0.000 0.251 189 D C -0.634 175.484 176.300 -0.303 0.000 1.188 189 D CA -0.312 53.575 54.000 -0.188 0.000 0.876 189 D CB 2.246 42.965 40.800 -0.136 0.000 1.334 189 D HN 0.060 nan 8.370 nan 0.000 0.540 190 I N 1.951 122.354 120.570 -0.278 0.000 2.392 190 I HA 0.273 4.441 4.170 -0.004 0.000 0.295 190 I C 0.137 176.090 176.117 -0.273 0.000 0.985 190 I CA -0.770 60.313 61.300 -0.361 0.000 1.221 190 I CB 0.811 38.654 38.000 -0.262 0.000 1.366 190 I HN 0.096 nan 8.210 nan 0.000 0.467 191 F N 5.280 125.135 119.950 -0.157 0.000 2.459 191 F HA 0.244 4.769 4.527 -0.004 0.000 0.346 191 F C 0.873 176.570 175.800 -0.172 0.000 1.128 191 F CA -0.761 57.147 58.000 -0.154 0.000 1.268 191 F CB 0.014 38.928 39.000 -0.144 0.000 1.161 191 F HN 0.276 nan 8.300 nan 0.000 0.583 192 L N 1.869 123.122 121.223 0.049 0.000 3.632 192 L HA -0.190 4.148 4.340 -0.004 0.000 0.510 192 L C -1.765 175.089 176.870 -0.027 0.000 1.299 192 L CA -0.370 54.479 54.840 0.016 0.000 0.829 192 L CB -1.340 40.690 42.059 -0.048 0.000 1.559 192 L HN 0.487 nan 8.230 nan 0.000 0.857 193 P HA -0.065 nan 4.420 nan 0.000 0.233 193 P C 0.735 178.023 177.300 -0.021 0.000 1.167 193 P CA 1.708 64.723 63.100 -0.142 0.000 0.770 193 P CB 0.308 31.858 31.700 -0.251 0.000 0.837 194 T N -5.540 109.078 114.554 0.106 0.000 2.778 194 T HA 0.330 4.677 4.350 -0.004 0.000 0.293 194 T C 1.064 175.904 174.700 0.232 0.000 1.144 194 T CA -0.636 61.587 62.100 0.206 0.000 1.010 194 T CB 1.124 70.147 68.868 0.258 0.000 1.325 194 T HN -0.296 nan 8.240 nan 0.000 0.515 195 V N 1.307 121.336 119.914 0.193 0.000 2.282 195 V HA -0.072 4.046 4.120 -0.004 0.000 0.249 195 V C 2.950 179.128 176.094 0.141 0.000 1.057 195 V CA 2.821 65.212 62.300 0.151 0.000 1.032 195 V CB -1.555 30.334 31.823 0.111 0.000 0.645 195 V HN 1.103 nan 8.190 nan 0.000 0.447 196 G N -0.932 107.943 108.800 0.126 0.000 2.491 196 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.218 196 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.218 196 G C 1.273 176.174 174.900 0.001 0.000 1.180 196 G CA 1.510 46.630 45.100 0.033 0.000 0.774 196 G HN 0.657 nan 8.290 nan 0.000 0.562 197 H N 0.227 119.349 119.070 0.086 0.000 2.353 197 H HA 0.045 4.599 4.556 -0.004 0.000 0.300 197 H C 2.813 178.216 175.328 0.125 0.000 1.090 197 H CA 1.202 57.307 56.048 0.096 0.000 1.327 197 H CB -0.616 29.192 29.762 0.077 0.000 1.383 197 H HN 0.370 nan 8.280 nan 0.000 0.508 198 G N 0.607 109.549 108.800 0.236 0.000 2.459 198 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.217 198 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.217 198 G C 1.686 176.702 174.900 0.194 0.000 1.183 198 G CA 0.943 46.162 45.100 0.197 0.000 0.776 198 G HN 0.294 nan 8.290 nan 0.000 0.552 199 L N 0.661 121.964 121.223 0.133 0.000 2.046 199 L HA -0.098 4.240 4.340 -0.004 0.000 0.208 199 L C 3.452 180.379 176.870 0.095 0.000 1.077 199 L CA 1.106 56.002 54.840 0.094 0.000 0.747 199 L CB -0.421 41.685 42.059 0.079 0.000 0.896 199 L HN 0.331 nan 8.230 nan 0.000 0.432 200 A N -0.099 122.781 122.820 0.099 0.000 1.858 200 A HA -0.288 4.030 4.320 -0.004 0.000 0.216 200 A C 2.179 179.831 177.584 0.113 0.000 1.190 200 A CA 1.694 53.779 52.037 0.080 0.000 0.617 200 A CB -0.962 18.068 19.000 0.050 0.000 0.827 200 A HN 0.410 nan 8.150 nan 0.000 0.443 201 F N 0.855 120.826 119.950 0.036 0.000 2.091 201 F HA -0.225 4.300 4.527 -0.003 0.000 0.299 201 F C 1.915 177.732 175.800 0.029 0.000 1.103 201 F CA 1.934 59.958 58.000 0.039 0.000 1.228 201 F CB -0.323 38.716 39.000 0.065 0.000 0.984 201 F HN 0.197 nan 8.300 nan 0.000 0.477 202 I N 0.410 120.989 120.570 0.015 0.000 2.248 202 I HA -0.288 3.879 4.170 -0.004 0.000 0.248 202 I C 1.935 177.970 176.117 -0.135 0.000 1.107 202 I CA 1.325 62.578 61.300 -0.080 0.000 1.373 202 I CB -0.555 37.456 38.000 0.018 0.000 1.055 202 I HN 0.136 nan 8.210 nan 0.000 0.418 203 E N 0.425 120.570 120.200 -0.093 0.000 2.478 203 E HA -0.132 4.215 4.350 -0.004 0.000 0.198 203 E C 1.725 178.251 176.600 -0.123 0.000 1.046 203 E CA 0.617 56.966 56.400 -0.084 0.000 0.870 203 E CB -0.079 29.597 29.700 -0.041 0.000 0.818 203 E HN 0.553 nan 8.360 nan 0.000 0.527 204 Q N -0.394 119.285 119.800 -0.202 0.000 2.319 204 Q HA 0.204 4.541 4.340 -0.004 0.000 0.209 204 Q C 0.876 176.713 176.000 -0.272 0.000 0.884 204 Q CA -0.026 55.644 55.803 -0.223 0.000 0.938 204 Q CB 0.666 29.265 28.738 -0.233 0.000 1.098 204 Q HN 0.274 nan 8.270 nan 0.000 0.517 205 L N 0.887 121.928 121.223 -0.304 0.000 2.453 205 L HA 0.116 4.453 4.340 -0.004 0.000 0.261 205 L C 1.835 178.588 176.870 -0.195 0.000 1.179 205 L CA -0.093 54.594 54.840 -0.254 0.000 0.813 205 L CB 0.612 42.545 42.059 -0.209 0.000 1.110 205 L HN 0.094 nan 8.230 nan 0.000 0.466 206 E N 0.345 120.410 120.200 -0.225 0.000 2.051 206 E HA -0.124 4.224 4.350 -0.004 0.000 0.189 206 E C 0.662 176.988 176.600 -0.457 0.000 0.979 206 E CA 0.749 56.934 56.400 -0.358 0.000 0.803 206 E CB 0.301 29.719 29.700 -0.470 0.000 0.761 206 E HN 0.567 nan 8.360 nan 0.000 0.451 207 H N -0.542 118.508 119.070 -0.033 0.000 2.640 207 H HA 0.184 4.737 4.556 -0.005 0.000 0.312 207 H C 1.238 176.572 175.328 0.009 0.000 1.110 207 H CA 0.437 56.480 56.048 -0.007 0.000 1.098 207 H CB 0.363 30.128 29.762 0.006 0.000 1.485 207 H HN 0.261 nan 8.280 nan 0.000 0.526 208 G N 1.177 110.004 108.800 0.045 0.000 2.462 208 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.220 208 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.220 208 G C 1.559 176.508 174.900 0.083 0.000 1.121 208 G CA 0.847 45.968 45.100 0.036 0.000 0.758 208 G HN 0.517 nan 8.290 nan 0.000 0.559 209 D N 1.731 122.190 120.400 0.099 0.000 2.123 209 D HA -0.201 4.437 4.640 -0.004 0.000 0.196 209 D C 2.266 178.683 176.300 0.195 0.000 0.992 209 D CA 1.373 55.446 54.000 0.122 0.000 0.833 209 D CB -0.510 40.343 40.800 0.089 0.000 0.954 209 D HN 0.599 nan 8.370 nan 0.000 0.455 210 I N -1.476 119.215 120.570 0.202 0.000 3.861 210 I HA 0.227 4.394 4.170 -0.004 0.000 0.329 210 I C -0.272 176.069 176.117 0.374 0.000 1.321 210 I CA -0.601 60.858 61.300 0.266 0.000 1.126 210 I CB 0.514 38.610 38.000 0.160 0.000 1.018 210 I HN -0.287 nan 8.210 nan 0.000 0.407 211 V N 1.792 121.866 119.914 0.267 0.000 2.459 211 V HA 0.871 4.989 4.120 -0.004 0.000 0.295 211 V C 0.631 176.588 176.094 -0.229 0.000 1.029 211 V CA -0.181 62.195 62.300 0.127 0.000 0.874 211 V CB 0.935 32.828 31.823 0.117 0.000 0.985 211 V HN 0.435 nan 8.190 nan 0.000 0.438 212 G N 3.457 111.877 108.800 -0.634 0.000 3.058 212 G HA2 0.754 4.711 3.960 -0.004 0.000 0.282 212 G HA3 0.754 4.711 3.960 -0.004 0.000 0.282 212 G C -1.413 173.200 174.900 -0.479 0.000 1.248 212 G CA -0.725 43.641 45.100 -1.224 0.000 0.822 212 G HN 0.508 nan 8.290 nan 0.000 0.579 213 L N -0.290 120.732 121.223 -0.335 0.000 2.303 213 L HA 0.540 4.877 4.340 -0.004 0.000 0.266 213 L C -0.901 175.999 176.870 0.050 0.000 1.011 213 L CA -0.894 53.910 54.840 -0.059 0.000 0.818 213 L CB 2.321 44.376 42.059 -0.007 0.000 1.326 213 L HN 0.585 nan 8.230 nan 0.000 0.435 214 N N 1.358 120.115 118.700 0.096 0.000 2.752 214 N HA 0.326 5.063 4.740 -0.004 0.000 0.260 214 N C -2.757 172.833 175.510 0.133 0.000 1.562 214 N CA -1.385 51.751 53.050 0.143 0.000 0.788 214 N CB 1.049 39.614 38.487 0.131 0.000 1.192 214 N HN 0.102 nan 8.380 nan 0.000 0.503 215 P HA 0.115 nan 4.420 nan 0.000 0.268 215 P C -0.874 176.550 177.300 0.206 0.000 1.205 215 P CA 0.162 63.388 63.100 0.211 0.000 0.771 215 P CB 0.742 32.570 31.700 0.213 0.000 0.858 216 E N 1.022 121.272 120.200 0.083 0.000 2.224 216 E HA 0.230 4.578 4.350 -0.004 0.000 0.265 216 E C 0.462 176.778 176.600 -0.473 0.000 0.878 216 E CA -0.496 55.749 56.400 -0.258 0.000 0.759 216 E CB 0.822 30.104 29.700 -0.696 0.000 1.164 216 E HN 0.264 nan 8.360 nan 0.000 0.414 217 T N 2.854 116.820 114.554 -0.979 0.000 2.531 217 T HA -0.263 4.085 4.350 -0.004 0.000 0.261 217 T C 1.614 175.954 174.700 -0.599 0.000 1.141 217 T CA 1.868 63.112 62.100 -1.426 0.000 1.176 217 T CB -0.648 67.743 68.868 -0.796 0.000 0.863 217 T HN 0.752 nan 8.240 nan 0.000 0.424 218 G N 0.505 109.102 108.800 -0.339 0.000 2.442 218 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.219 218 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.219 218 G C 1.236 176.139 174.900 0.005 0.000 1.141 218 G CA 1.089 46.101 45.100 -0.147 0.000 0.763 218 G HN 0.694 nan 8.290 nan 0.000 0.554 219 H N 0.117 119.111 119.070 -0.127 0.000 2.293 219 H HA -0.034 4.519 4.556 -0.004 0.000 0.300 219 H C 2.598 177.925 175.328 -0.002 0.000 1.082 219 H CA 0.956 56.971 56.048 -0.055 0.000 1.308 219 H CB 0.244 29.991 29.762 -0.025 0.000 1.375 219 H HN 0.251 nan 8.280 nan 0.000 0.495 220 E N 1.111 121.417 120.200 0.176 0.000 2.150 220 E HA -0.144 4.203 4.350 -0.004 0.000 0.193 220 E C 2.045 178.709 176.600 0.107 0.000 0.985 220 E CA 0.793 57.300 56.400 0.178 0.000 0.814 220 E CB -0.189 29.697 29.700 0.311 0.000 0.752 220 E HN 0.637 nan 8.360 nan 0.000 0.466 221 Q N -0.235 119.596 119.800 0.052 0.000 2.369 221 Q HA 0.055 4.392 4.340 -0.004 0.000 0.206 221 Q C 1.943 177.941 176.000 -0.003 0.000 0.963 221 Q CA 0.583 56.394 55.803 0.013 0.000 0.894 221 Q CB -0.124 28.598 28.738 -0.026 0.000 0.965 221 Q HN 0.264 nan 8.270 nan 0.000 0.475 222 M N -0.600 119.002 119.600 0.002 0.000 2.476 222 M HA -0.023 4.454 4.480 -0.004 0.000 0.262 222 M C 1.495 177.793 176.300 -0.003 0.000 1.079 222 M CA 0.757 56.048 55.300 -0.014 0.000 1.104 222 M CB 0.332 32.917 32.600 -0.024 0.000 1.409 222 M HN 0.131 nan 8.290 nan 0.000 0.467 223 A N -0.620 122.210 122.820 0.016 0.000 2.430 223 A HA 0.515 4.833 4.320 -0.004 0.000 0.243 223 A C 1.453 179.048 177.584 0.019 0.000 1.254 223 A CA 0.391 52.439 52.037 0.018 0.000 0.914 223 A CB -0.407 18.614 19.000 0.035 0.000 0.998 223 A HN 0.551 nan 8.150 nan 0.000 0.515 224 G N -0.379 108.428 108.800 0.012 0.000 2.153 224 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.252 224 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.252 224 G C 0.138 175.040 174.900 0.004 0.000 0.994 224 G CA 0.545 45.647 45.100 0.003 0.000 0.698 224 G HN 0.463 nan 8.290 nan 0.000 0.521 225 L N -0.182 121.056 121.223 0.026 0.000 2.439 225 L HA 0.355 4.693 4.340 -0.004 0.000 0.261 225 L C 0.806 177.687 176.870 0.019 0.000 1.153 225 L CA -0.931 53.925 54.840 0.027 0.000 0.808 225 L CB 0.618 42.720 42.059 0.071 0.000 1.126 225 L HN 0.138 nan 8.230 nan 0.000 0.460 226 N N 0.880 119.551 118.700 -0.047 0.000 2.415 226 N HA 0.000 4.738 4.740 -0.004 0.000 0.246 226 N C 0.480 176.016 175.510 0.042 0.000 1.078 226 N CA -0.021 52.962 53.050 -0.112 0.000 0.942 226 N CB 0.684 38.864 38.487 -0.512 0.000 1.140 226 N HN 0.514 nan 8.380 nan 0.000 0.501 227 F N 3.725 123.665 119.950 -0.017 0.000 2.134 227 F HA -0.154 4.371 4.527 -0.004 0.000 0.299 227 F C 1.942 177.780 175.800 0.064 0.000 1.097 227 F CA 1.513 59.533 58.000 0.034 0.000 1.264 227 F CB -0.249 38.778 39.000 0.044 0.000 1.001 227 F HN 0.420 nan 8.300 nan 0.000 0.479 228 T N -0.786 113.766 114.554 -0.003 0.000 2.746 228 T HA -0.232 4.116 4.350 -0.004 0.000 0.267 228 T C 1.767 176.489 174.700 0.037 0.000 1.039 228 T CA 1.957 64.040 62.100 -0.029 0.000 1.142 228 T CB -0.773 68.162 68.868 0.111 0.000 0.866 228 T HN 0.509 nan 8.240 nan 0.000 0.444 229 H N 0.194 119.218 119.070 -0.077 0.000 2.353 229 H HA -0.027 4.526 4.556 -0.004 0.000 0.300 229 H C 2.728 178.008 175.328 -0.080 0.000 1.090 229 H CA 0.698 56.704 56.048 -0.070 0.000 1.327 229 H CB -0.301 29.421 29.762 -0.068 0.000 1.383 229 H HN 0.433 nan 8.280 nan 0.000 0.508 230 G N 1.593 110.413 108.800 0.034 0.000 2.404 230 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.215 230 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.215 230 G C 1.793 176.640 174.900 -0.088 0.000 1.174 230 G CA 1.069 46.159 45.100 -0.015 0.000 0.780 230 G HN 0.515 nan 8.290 nan 0.000 0.537 231 I N -0.909 119.498 120.570 -0.272 0.000 2.493 231 I HA 0.153 4.320 4.170 -0.004 0.000 0.254 231 I C 2.785 178.870 176.117 -0.054 0.000 1.160 231 I CA 1.265 62.410 61.300 -0.258 0.000 1.445 231 I CB -0.340 37.339 38.000 -0.536 0.000 1.086 231 I HN 0.131 nan 8.210 nan 0.000 0.433 232 A N 1.024 123.856 122.820 0.021 0.000 1.883 232 A HA -0.286 4.031 4.320 -0.004 0.000 0.217 232 A C 2.489 180.190 177.584 0.195 0.000 1.186 232 A CA 2.167 54.335 52.037 0.218 0.000 0.624 232 A CB -0.893 18.227 19.000 0.200 0.000 0.822 232 A HN 0.666 nan 8.150 nan 0.000 0.444 233 Q N -0.717 119.132 119.800 0.083 0.000 2.084 233 Q HA -0.119 4.218 4.340 -0.004 0.000 0.202 233 Q C 2.227 178.357 176.000 0.216 0.000 0.978 233 Q CA 1.511 57.381 55.803 0.112 0.000 0.844 233 Q CB -0.343 28.413 28.738 0.030 0.000 0.898 233 Q HN 0.625 nan 8.270 nan 0.000 0.426 234 A N 1.068 123.970 122.820 0.137 0.000 1.865 234 A HA -0.205 4.113 4.320 -0.004 0.000 0.217 234 A C 2.056 179.744 177.584 0.173 0.000 1.191 234 A CA 1.266 53.375 52.037 0.121 0.000 0.623 234 A CB -0.959 18.073 19.000 0.053 0.000 0.826 234 A HN 0.524 nan 8.150 nan 0.000 0.444 235 L N -2.017 119.329 121.223 0.205 0.000 2.012 235 L HA -0.213 4.124 4.340 -0.004 0.000 0.210 235 L C 2.493 179.550 176.870 0.313 0.000 1.073 235 L CA 2.225 57.230 54.840 0.275 0.000 0.748 235 L CB -0.424 41.822 42.059 0.312 0.000 0.891 235 L HN 0.784 nan 8.230 nan 0.000 0.431 236 W N 0.658 122.021 121.300 0.106 0.000 2.325 236 W HA -0.267 4.391 4.660 -0.003 0.000 0.299 236 W C 2.136 178.668 176.519 0.022 0.000 1.215 236 W CA 1.982 59.331 57.345 0.006 0.000 1.244 236 W CB -0.138 29.272 29.460 -0.084 0.000 1.140 236 W HN 0.186 nan 8.180 nan 0.000 0.523 237 A N -0.184 122.696 122.820 0.100 0.000 2.251 237 A HA 0.131 4.449 4.320 -0.004 0.000 0.209 237 A C 0.522 178.094 177.584 -0.020 0.000 1.187 237 A CA 0.823 52.812 52.037 -0.080 0.000 0.823 237 A CB -0.564 18.469 19.000 0.056 0.000 0.846 237 A HN 0.299 nan 8.150 nan 0.000 0.486 238 E N -0.979 119.259 120.200 0.063 0.000 2.246 238 E HA -0.156 4.191 4.350 -0.004 0.000 0.211 238 E C 0.207 176.943 176.600 0.226 0.000 1.278 238 E CA 0.697 57.179 56.400 0.138 0.000 0.694 238 E CB -0.695 29.060 29.700 0.091 0.000 1.166 238 E HN 0.422 nan 8.360 nan 0.000 0.370 239 K N -0.240 120.277 120.400 0.195 0.000 2.517 239 K HA 0.169 4.486 4.320 -0.004 0.000 0.210 239 K C 0.020 176.659 176.600 0.064 0.000 1.166 239 K CA -0.425 55.901 56.287 0.064 0.000 1.030 239 K CB 0.592 33.064 32.500 -0.047 0.000 0.974 239 K HN 0.182 nan 8.250 nan 0.000 0.585 240 L N 2.315 123.690 121.223 0.253 0.000 2.404 240 L HA 0.226 4.563 4.340 -0.004 0.000 0.277 240 L C 0.222 177.411 176.870 0.532 0.000 1.184 240 L CA 0.141 55.128 54.840 0.245 0.000 1.013 240 L CB -0.413 41.732 42.059 0.144 0.000 1.318 240 L HN -0.105 nan 8.230 nan 0.000 0.435 241 F N 2.588 122.674 119.950 0.225 0.000 2.569 241 F HA 0.216 4.740 4.527 -0.005 0.000 0.295 241 F C 1.206 177.248 175.800 0.403 0.000 1.115 241 F CA 0.060 58.225 58.000 0.274 0.000 1.450 241 F CB -0.476 38.636 39.000 0.187 0.000 1.107 241 F HN 0.550 nan 8.300 nan 0.000 0.563 242 H N -1.669 117.629 119.070 0.379 0.000 2.981 242 H HA 0.482 5.035 4.556 -0.004 0.000 0.327 242 H C -1.517 173.825 175.328 0.023 0.000 1.342 242 H CA -0.725 55.474 56.048 0.251 0.000 1.123 242 H CB 2.224 32.075 29.762 0.148 0.000 1.851 242 H HN -0.053 nan 8.280 nan 0.000 0.531 243 I N 1.958 122.381 120.570 -0.246 0.000 2.752 243 I HA 0.206 4.374 4.170 -0.004 0.000 0.295 243 I C -1.562 174.456 176.117 -0.164 0.000 1.219 243 I CA -0.585 60.604 61.300 -0.186 0.000 1.030 243 I CB 2.142 39.920 38.000 -0.370 0.000 1.259 243 I HN 0.441 nan 8.210 nan 0.000 0.423 244 D N 7.674 128.051 120.400 -0.039 0.000 2.408 244 D HA 0.510 5.148 4.640 -0.004 0.000 0.243 244 D C -0.910 175.273 176.300 -0.195 0.000 1.075 244 D CA 0.055 54.018 54.000 -0.062 0.000 0.832 244 D CB 2.144 42.962 40.800 0.030 0.000 1.162 244 D HN 0.321 nan 8.370 nan 0.000 0.515 245 L N 3.320 124.353 121.223 -0.316 0.000 2.307 245 L HA 0.535 4.873 4.340 -0.004 0.000 0.284 245 L C 0.237 177.093 176.870 -0.023 0.000 1.023 245 L CA -0.688 53.961 54.840 -0.319 0.000 0.810 245 L CB 0.961 42.533 42.059 -0.812 0.000 1.231 245 L HN 0.420 nan 8.230 nan 0.000 0.423 246 N N 1.531 120.301 118.700 0.117 0.000 3.387 246 N HA 0.534 5.271 4.740 -0.004 0.000 0.294 246 N C -1.027 174.545 175.510 0.104 0.000 1.519 246 N CA -0.600 52.529 53.050 0.131 0.000 0.875 246 N CB 1.198 39.703 38.487 0.029 0.000 1.657 246 N HN 0.474 nan 8.380 nan 0.000 0.527 247 G N -1.305 107.502 108.800 0.013 0.000 2.542 247 G HA2 0.562 4.519 3.960 -0.004 0.000 0.311 247 G HA3 0.562 4.519 3.960 -0.004 0.000 0.311 247 G C -1.687 173.171 174.900 -0.070 0.000 1.298 247 G CA -0.297 44.782 45.100 -0.034 0.000 0.973 247 G HN 0.647 nan 8.290 nan 0.000 0.487 248 Q N 0.405 120.154 119.800 -0.086 0.000 2.268 248 Q HA 0.422 4.759 4.340 -0.004 0.000 0.266 248 Q C -0.680 175.263 176.000 -0.094 0.000 1.006 248 Q CA -0.509 55.226 55.803 -0.114 0.000 0.824 248 Q CB 1.459 30.125 28.738 -0.119 0.000 1.306 248 Q HN 0.517 nan 8.270 nan 0.000 0.424 249 R N 2.861 123.299 120.500 -0.103 0.000 2.937 249 R HA 0.641 4.979 4.340 -0.004 0.000 0.264 249 R C -0.143 176.113 176.300 -0.074 0.000 1.334 249 R CA 0.215 56.272 56.100 -0.072 0.000 1.516 249 R CB 0.550 30.819 30.300 -0.052 0.000 1.187 249 R HN 0.947 nan 8.270 nan 0.000 0.609 250 G N 1.434 110.194 108.800 -0.066 0.000 2.631 250 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.504 250 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.504 250 G C -0.397 174.465 174.900 -0.063 0.000 1.306 250 G CA -1.079 43.989 45.100 -0.054 0.000 0.897 250 G HN 0.378 nan 8.290 nan 0.000 0.520 251 I N 2.193 122.740 120.570 -0.038 0.000 2.329 251 I HA 0.448 4.616 4.170 -0.004 0.000 0.295 251 I C 0.808 176.913 176.117 -0.021 0.000 1.109 251 I CA 0.369 61.651 61.300 -0.029 0.000 1.297 251 I CB 0.109 38.101 38.000 -0.013 0.000 1.433 251 I HN 0.830 nan 8.210 nan 0.000 0.509 252 K N 5.006 125.381 120.400 -0.041 0.000 2.719 252 K HA 0.274 4.591 4.320 -0.004 0.000 0.281 252 K C -0.839 175.746 176.600 -0.025 0.000 0.991 252 K CA -1.067 55.222 56.287 0.004 0.000 0.760 252 K CB 0.481 32.986 32.500 0.008 0.000 1.438 252 K HN 0.193 nan 8.250 nan 0.000 0.350 253 Y N 0.791 121.091 120.300 -0.001 0.000 2.652 253 Y HA 0.129 4.677 4.550 -0.004 0.000 0.344 253 Y C 0.120 176.008 175.900 -0.020 0.000 1.254 253 Y CA -0.397 57.701 58.100 -0.003 0.000 1.480 253 Y CB 0.061 38.535 38.460 0.023 0.000 1.345 253 Y HN 0.575 nan 8.280 nan 0.000 0.617 254 D N 2.816 123.167 120.400 -0.081 0.000 2.412 254 D HA -0.026 4.611 4.640 -0.004 0.000 0.257 254 D C 0.309 176.458 176.300 -0.250 0.000 1.217 254 D CA 0.377 54.285 54.000 -0.154 0.000 0.897 254 D CB 0.844 41.599 40.800 -0.075 0.000 1.132 254 D HN 0.781 nan 8.370 nan 0.000 0.493 255 Q N 2.163 121.734 119.800 -0.381 0.000 2.250 255 Q HA -0.019 4.319 4.340 -0.004 0.000 0.200 255 Q C -0.174 175.727 176.000 -0.166 0.000 0.941 255 Q CA 0.329 55.943 55.803 -0.315 0.000 0.872 255 Q CB 0.298 28.848 28.738 -0.313 0.000 0.965 255 Q HN 0.591 nan 8.270 nan 0.000 0.480 256 D N 0.982 121.291 120.400 -0.151 0.000 2.705 256 D HA -0.166 4.471 4.640 -0.004 0.000 0.240 256 D C -0.465 175.819 176.300 -0.027 0.000 1.137 256 D CA 0.642 54.575 54.000 -0.112 0.000 0.677 256 D CB -1.418 39.265 40.800 -0.195 0.000 1.049 256 D HN 0.262 nan 8.370 nan 0.000 0.427 257 L N -0.759 120.460 121.223 -0.006 0.000 2.482 257 L HA 0.314 4.652 4.340 -0.004 0.000 0.242 257 L C 1.459 178.357 176.870 0.047 0.000 1.210 257 L CA -0.884 53.981 54.840 0.043 0.000 0.819 257 L CB 0.279 42.356 42.059 0.030 0.000 1.203 257 L HN -0.178 nan 8.230 nan 0.000 0.495 258 V N 0.493 120.329 119.914 -0.130 0.000 2.843 258 V HA -0.101 4.016 4.120 -0.004 0.000 0.305 258 V C 0.184 176.135 176.094 -0.239 0.000 1.065 258 V CA -0.088 61.971 62.300 -0.402 0.000 1.116 258 V CB 0.566 31.844 31.823 -0.908 0.000 0.968 258 V HN 0.358 nan 8.190 nan 0.000 0.487 259 F N 3.812 123.576 119.950 -0.310 0.000 2.602 259 F HA 0.443 4.968 4.527 -0.004 0.000 0.385 259 F C 1.234 176.978 175.800 -0.094 0.000 1.063 259 F CA 1.000 58.927 58.000 -0.122 0.000 1.233 259 F CB 0.100 39.118 39.000 0.030 0.000 1.067 259 F HN 0.776 nan 8.300 nan 0.000 0.564 260 G N 4.407 112.854 108.800 -0.587 0.000 2.234 260 G HA2 -0.314 3.643 3.960 -0.004 0.000 0.235 260 G HA3 -0.314 3.643 3.960 -0.004 0.000 0.235 260 G C 0.917 175.790 174.900 -0.046 0.000 0.997 260 G CA 0.284 45.143 45.100 -0.401 0.000 0.623 260 G HN 0.821 nan 8.290 nan 0.000 0.514 261 H N 0.775 119.739 119.070 -0.177 0.000 2.526 261 H HA 0.371 4.924 4.556 -0.004 0.000 0.274 261 H C 1.974 177.242 175.328 -0.100 0.000 0.999 261 H CA 0.076 56.057 56.048 -0.112 0.000 1.157 261 H CB 0.630 30.349 29.762 -0.072 0.000 1.407 261 H HN 0.499 nan 8.280 nan 0.000 0.568 262 G N 0.262 109.056 108.800 -0.010 0.000 3.441 262 G HA2 -0.085 3.873 3.960 -0.004 0.000 0.195 262 G HA3 -0.085 3.873 3.960 -0.004 0.000 0.195 262 G C -0.297 174.565 174.900 -0.063 0.000 1.633 262 G CA -0.298 44.775 45.100 -0.046 0.000 0.895 262 G HN 0.125 nan 8.290 nan 0.000 0.654 263 D N 0.928 121.289 120.400 -0.066 0.000 2.416 263 D HA 0.107 4.744 4.640 -0.004 0.000 0.240 263 D C 1.477 177.739 176.300 -0.064 0.000 1.250 263 D CA -0.444 53.526 54.000 -0.049 0.000 0.967 263 D CB 0.924 41.711 40.800 -0.023 0.000 1.059 263 D HN 0.037 nan 8.370 nan 0.000 0.512 264 L N 3.795 124.974 121.223 -0.074 0.000 2.012 264 L HA -0.166 4.172 4.340 -0.004 0.000 0.210 264 L C 2.103 178.951 176.870 -0.037 0.000 1.073 264 L CA 1.904 56.689 54.840 -0.092 0.000 0.748 264 L CB -0.866 41.133 42.059 -0.101 0.000 0.891 264 L HN 0.348 nan 8.230 nan 0.000 0.431 265 T N -1.684 112.873 114.554 0.005 0.000 2.788 265 T HA -0.184 4.164 4.350 -0.004 0.000 0.268 265 T C 2.096 176.949 174.700 0.256 0.000 1.044 265 T CA 1.516 63.680 62.100 0.105 0.000 1.139 265 T CB -0.395 68.537 68.868 0.107 0.000 0.867 265 T HN 0.410 nan 8.240 nan 0.000 0.454 266 S N 0.751 116.558 115.700 0.177 0.000 2.368 266 S HA -0.048 4.420 4.470 -0.004 0.000 0.225 266 S C 2.401 177.137 174.600 0.226 0.000 1.030 266 S CA 1.190 59.521 58.200 0.218 0.000 0.999 266 S CB -0.527 62.755 63.200 0.137 0.000 0.844 266 S HN 0.535 nan 8.310 nan 0.000 0.459 267 A N 0.882 123.757 122.820 0.092 0.000 1.877 267 A HA -0.048 4.269 4.320 -0.004 0.000 0.216 267 A C 1.936 179.561 177.584 0.068 0.000 1.186 267 A CA 1.746 53.768 52.037 -0.024 0.000 0.620 267 A CB -1.210 17.496 19.000 -0.490 0.000 0.822 267 A HN 0.643 nan 8.150 nan 0.000 0.443 268 F N -0.176 119.702 119.950 -0.120 0.000 2.063 268 F HA -0.237 4.287 4.527 -0.004 0.000 0.298 268 F C 1.879 177.558 175.800 -0.202 0.000 1.109 268 F CA 2.053 59.922 58.000 -0.218 0.000 1.212 268 F CB -0.577 38.201 39.000 -0.371 0.000 0.973 268 F HN 0.210 nan 8.300 nan 0.000 0.480 269 F N -0.012 119.920 119.950 -0.029 0.000 2.325 269 F HA -0.106 4.419 4.527 -0.004 0.000 0.299 269 F C 2.479 178.239 175.800 -0.066 0.000 1.090 269 F CA 1.556 59.497 58.000 -0.098 0.000 1.392 269 F CB -1.206 37.818 39.000 0.041 0.000 1.053 269 F HN -0.091 nan 8.300 nan 0.000 0.521 270 T N -0.558 114.108 114.554 0.187 0.000 2.737 270 T HA -0.117 4.231 4.350 -0.004 0.000 0.265 270 T C 2.308 177.039 174.700 0.051 0.000 1.038 270 T CA 1.318 63.524 62.100 0.178 0.000 1.144 270 T CB -0.510 68.605 68.868 0.412 0.000 0.866 270 T HN -0.004 nan 8.240 nan 0.000 0.434 271 V N 1.898 121.800 119.914 -0.021 0.000 2.332 271 V HA -0.222 3.895 4.120 -0.004 0.000 0.248 271 V C 2.338 178.299 176.094 -0.222 0.000 1.055 271 V CA 2.166 64.334 62.300 -0.220 0.000 1.038 271 V CB -0.687 30.923 31.823 -0.354 0.000 0.651 271 V HN 0.544 nan 8.190 nan 0.000 0.450 272 D N -0.335 119.891 120.400 -0.290 0.000 2.104 272 D HA -0.198 4.439 4.640 -0.004 0.000 0.194 272 D C 2.107 178.323 176.300 -0.141 0.000 0.994 272 D CA 1.368 55.222 54.000 -0.243 0.000 0.830 272 D CB -0.181 40.423 40.800 -0.326 0.000 0.959 272 D HN 0.260 nan 8.370 nan 0.000 0.452 273 L N 0.544 121.695 121.223 -0.121 0.000 2.056 273 L HA -0.085 4.252 4.340 -0.004 0.000 0.207 273 L C 2.135 178.907 176.870 -0.162 0.000 1.078 273 L CA 1.439 56.154 54.840 -0.209 0.000 0.749 273 L CB -1.054 40.883 42.059 -0.204 0.000 0.901 273 L HN 0.286 nan 8.230 nan 0.000 0.433 274 L N -0.270 120.915 121.223 -0.063 0.000 2.017 274 L HA -0.185 4.152 4.340 -0.004 0.000 0.208 274 L C 2.732 179.642 176.870 0.066 0.000 1.073 274 L CA 1.240 56.110 54.840 0.051 0.000 0.745 274 L CB -0.579 41.569 42.059 0.150 0.000 0.894 274 L HN 0.249 nan 8.230 nan 0.000 0.432 275 E N -0.073 120.143 120.200 0.028 0.000 2.076 275 E HA -0.080 4.267 4.350 -0.004 0.000 0.190 275 E C 1.816 178.405 176.600 -0.018 0.000 0.979 275 E CA 0.890 57.304 56.400 0.023 0.000 0.807 275 E CB -0.197 29.508 29.700 0.009 0.000 0.761 275 E HN 0.482 nan 8.360 nan 0.000 0.454 276 N N -0.247 118.419 118.700 -0.057 0.000 2.388 276 N HA 0.068 4.806 4.740 -0.004 0.000 0.176 276 N C 1.175 176.637 175.510 -0.079 0.000 1.062 276 N CA 0.951 53.968 53.050 -0.054 0.000 0.895 276 N CB 1.028 39.483 38.487 -0.054 0.000 1.018 276 N HN 0.183 nan 8.380 nan 0.000 0.456 277 G N 0.987 109.684 108.800 -0.172 0.000 2.525 277 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.248 277 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.248 277 G C -0.902 173.751 174.900 -0.411 0.000 1.238 277 G CA -0.423 44.478 45.100 -0.331 0.000 0.926 277 G HN 0.122 nan 8.290 nan 0.000 0.574 278 F N 2.017 122.005 119.950 0.063 0.000 2.420 278 F HA 0.541 5.066 4.527 -0.004 0.000 0.342 278 F C -0.659 175.183 175.800 0.070 0.000 1.113 278 F CA -1.589 56.446 58.000 0.059 0.000 1.059 278 F CB 1.586 40.624 39.000 0.064 0.000 1.128 278 F HN 0.149 nan 8.300 nan 0.000 0.475 279 P HA -0.222 nan 4.420 nan 0.000 0.218 279 P C 0.807 178.285 177.300 0.296 0.000 1.154 279 P CA 1.571 64.793 63.100 0.204 0.000 0.872 279 P CB 0.232 31.962 31.700 0.050 0.000 0.790 280 N N -1.178 117.679 118.700 0.262 0.000 2.336 280 N HA 0.143 4.881 4.740 -0.004 0.000 0.189 280 N C 0.782 176.406 175.510 0.189 0.000 1.113 280 N CA 0.955 54.149 53.050 0.240 0.000 0.858 280 N CB 0.271 38.870 38.487 0.188 0.000 0.970 280 N HN 0.147 nan 8.380 nan 0.000 0.471 281 G N -0.478 108.450 108.800 0.212 0.000 2.705 281 G HA2 0.221 4.179 3.960 -0.004 0.000 0.686 281 G HA3 0.221 4.179 3.960 -0.004 0.000 0.686 281 G C -0.090 174.935 174.900 0.209 0.000 1.285 281 G CA -0.535 44.675 45.100 0.182 0.000 0.800 281 G HN 0.597 nan 8.290 nan 0.000 0.611 282 G N 1.250 110.183 108.800 0.221 0.000 2.373 282 G HA2 0.741 4.698 3.960 -0.004 0.000 0.250 282 G HA3 0.741 4.698 3.960 -0.004 0.000 0.250 282 G C -2.856 172.201 174.900 0.262 0.000 1.304 282 G CA 0.417 45.652 45.100 0.226 0.000 0.948 282 G HN 1.316 nan 8.290 nan 0.000 0.474 283 P HA 0.464 nan 4.420 nan 0.000 0.270 283 P C -0.918 176.541 177.300 0.265 0.000 1.223 283 P CA -0.016 63.244 63.100 0.265 0.000 0.785 283 P CB 0.649 32.509 31.700 0.267 0.000 0.923 284 K N 0.809 121.306 120.400 0.161 0.000 2.469 284 K HA 0.299 4.616 4.320 -0.004 0.000 0.254 284 K C -1.169 175.512 176.600 0.135 0.000 0.939 284 K CA -0.701 55.647 56.287 0.101 0.000 0.812 284 K CB 2.282 34.814 32.500 0.052 0.000 1.301 284 K HN 0.489 nan 8.250 nan 0.000 0.433 285 Y N 0.943 121.250 120.300 0.012 0.000 2.323 285 Y HA 0.214 4.761 4.550 -0.004 0.000 0.331 285 Y C 0.605 176.510 175.900 0.009 0.000 1.092 285 Y CA 0.014 58.129 58.100 0.025 0.000 1.150 285 Y CB 1.242 39.714 38.460 0.019 0.000 1.200 285 Y HN 0.683 nan 8.280 nan 0.000 0.472 286 T N 1.352 115.510 114.554 -0.662 0.000 3.209 286 T HA 0.401 4.749 4.350 -0.004 0.000 0.295 286 T C 0.666 174.986 174.700 -0.633 0.000 0.977 286 T CA 0.052 61.864 62.100 -0.481 0.000 0.922 286 T CB -0.407 68.327 68.868 -0.224 0.000 1.152 286 T HN 0.805 nan 8.240 nan 0.000 0.527 287 G N 2.696 110.759 108.800 -1.229 0.000 2.516 287 G HA2 0.584 4.542 3.960 -0.004 0.000 0.276 287 G HA3 0.584 4.542 3.960 -0.004 0.000 0.276 287 G C -2.490 172.209 174.900 -0.334 0.000 1.390 287 G CA -1.329 43.370 45.100 -0.667 0.000 1.050 287 G HN 0.307 nan 8.290 nan 0.000 0.519 288 P HA 0.386 nan 4.420 nan 0.000 0.279 288 P C -1.082 176.196 177.300 -0.038 0.000 1.252 288 P CA -0.583 62.500 63.100 -0.030 0.000 0.811 288 P CB 1.309 33.028 31.700 0.033 0.000 1.035 289 R N 0.988 121.425 120.500 -0.104 0.000 2.278 289 R HA 0.312 4.649 4.340 -0.004 0.000 0.322 289 R C 0.271 176.203 176.300 -0.614 0.000 1.058 289 R CA -0.270 55.621 56.100 -0.349 0.000 0.991 289 R CB -0.382 29.692 30.300 -0.378 0.000 1.140 289 R HN 0.531 nan 8.270 nan 0.000 0.518 290 H N 3.254 121.878 119.070 -0.743 0.000 2.473 290 H HA 0.272 4.825 4.556 -0.004 0.000 0.327 290 H C -0.879 173.922 175.328 -0.878 0.000 1.105 290 H CA -0.575 55.089 56.048 -0.640 0.000 1.280 290 H CB 0.749 30.336 29.762 -0.292 0.000 1.450 290 H HN 0.327 nan 8.280 nan 0.000 0.492 291 F N 3.416 122.805 119.950 -0.936 0.000 2.325 291 F HA 0.110 4.634 4.527 -0.004 0.000 0.369 291 F C 0.215 175.665 175.800 -0.583 0.000 1.095 291 F CA -0.892 56.658 58.000 -0.750 0.000 1.082 291 F CB 0.974 39.422 39.000 -0.919 0.000 1.289 291 F HN 0.480 nan 8.300 nan 0.000 0.462 292 D N 4.457 124.765 120.400 -0.154 0.000 2.477 292 D HA 0.213 4.851 4.640 -0.004 0.000 0.239 292 D C -1.118 175.231 176.300 0.082 0.000 1.102 292 D CA -0.126 53.871 54.000 -0.006 0.000 0.901 292 D CB 0.123 41.025 40.800 0.170 0.000 1.026 292 D HN 0.372 nan 8.370 nan 0.000 0.515 293 Y N -0.089 120.139 120.300 -0.120 0.000 2.677 293 Y HA 0.660 5.207 4.550 -0.004 0.000 0.334 293 Y C -1.618 174.199 175.900 -0.139 0.000 1.154 293 Y CA -1.302 56.726 58.100 -0.121 0.000 1.070 293 Y CB 1.203 39.609 38.460 -0.090 0.000 1.294 293 Y HN -0.089 nan 8.280 nan 0.000 0.475 294 K N 2.513 122.507 120.400 -0.677 0.000 2.507 294 K HA 0.434 4.751 4.320 -0.004 0.000 0.252 294 K C -3.070 173.329 176.600 -0.335 0.000 0.943 294 K CA -1.981 53.902 56.287 -0.674 0.000 0.808 294 K CB 2.199 34.145 32.500 -0.922 0.000 1.142 294 K HN 0.373 nan 8.250 nan 0.000 0.426 295 P HA 0.037 nan 4.420 nan 0.000 0.270 295 P C -0.786 176.640 177.300 0.209 0.000 1.242 295 P CA -0.073 63.047 63.100 0.032 0.000 0.768 295 P CB 0.652 32.306 31.700 -0.078 0.000 0.820 296 S N 3.324 119.132 115.700 0.180 0.000 2.573 296 S HA -0.105 4.363 4.470 -0.004 0.000 0.297 296 S C 1.708 176.407 174.600 0.166 0.000 1.280 296 S CA -0.158 58.174 58.200 0.220 0.000 1.061 296 S CB 0.244 63.529 63.200 0.141 0.000 0.812 296 S HN 0.544 nan 8.310 nan 0.000 0.500 297 R N 1.831 122.449 120.500 0.197 0.000 2.193 297 R HA -0.118 4.220 4.340 -0.004 0.000 0.229 297 R C 1.670 177.950 176.300 -0.033 0.000 1.110 297 R CA 1.792 57.881 56.100 -0.018 0.000 0.988 297 R CB -1.217 29.037 30.300 -0.077 0.000 0.871 297 R HN 0.749 nan 8.270 nan 0.000 0.458 298 T N -2.079 112.484 114.554 0.015 0.000 3.007 298 T HA -0.051 4.297 4.350 -0.004 0.000 0.270 298 T C -0.056 174.637 174.700 -0.012 0.000 1.107 298 T CA 0.737 62.840 62.100 0.004 0.000 1.118 298 T CB -0.183 68.701 68.868 0.027 0.000 0.889 298 T HN 0.209 nan 8.240 nan 0.000 0.506 299 D N 0.754 121.139 120.400 -0.025 0.000 2.181 299 D HA 0.623 5.261 4.640 -0.004 0.000 0.248 299 D C 0.603 176.845 176.300 -0.096 0.000 1.020 299 D CA -0.319 53.657 54.000 -0.040 0.000 0.891 299 D CB 1.334 42.120 40.800 -0.023 0.000 1.187 299 D HN 0.305 nan 8.370 nan 0.000 0.443 300 G N -0.328 108.433 108.800 -0.065 0.000 2.525 300 G HA2 0.075 4.032 3.960 -0.004 0.000 0.287 300 G HA3 0.075 4.032 3.960 -0.004 0.000 0.287 300 G C 0.207 175.038 174.900 -0.115 0.000 1.350 300 G CA -0.201 44.862 45.100 -0.062 0.000 1.039 300 G HN 0.474 nan 8.290 nan 0.000 0.513 301 Y N -0.345 119.937 120.300 -0.031 0.000 2.274 301 Y HA -0.113 4.435 4.550 -0.004 0.000 0.290 301 Y C 2.713 178.619 175.900 0.009 0.000 1.145 301 Y CA 1.810 59.880 58.100 -0.051 0.000 1.203 301 Y CB 0.216 38.707 38.460 0.053 0.000 0.984 301 Y HN 0.365 nan 8.280 nan 0.000 0.533 302 D N -1.052 119.465 120.400 0.195 0.000 2.178 302 D HA -0.144 4.494 4.640 -0.004 0.000 0.201 302 D C 2.334 178.697 176.300 0.105 0.000 0.980 302 D CA 1.389 55.499 54.000 0.184 0.000 0.842 302 D CB -0.556 40.329 40.800 0.141 0.000 0.948 302 D HN 0.465 nan 8.370 nan 0.000 0.472 303 G N 0.818 109.631 108.800 0.021 0.000 2.394 303 G HA2 -0.165 3.792 3.960 -0.004 0.000 0.214 303 G HA3 -0.165 3.792 3.960 -0.004 0.000 0.214 303 G C 1.909 176.766 174.900 -0.070 0.000 1.176 303 G CA 0.627 45.720 45.100 -0.011 0.000 0.786 303 G HN 0.206 nan 8.290 nan 0.000 0.533 304 V N -0.023 119.750 119.914 -0.236 0.000 2.252 304 V HA -0.240 3.878 4.120 -0.004 0.000 0.249 304 V C 2.469 178.339 176.094 -0.373 0.000 1.056 304 V CA 2.072 64.105 62.300 -0.446 0.000 1.022 304 V CB -0.794 30.495 31.823 -0.889 0.000 0.641 304 V HN 0.631 nan 8.190 nan 0.000 0.445 305 W N -0.277 121.066 121.300 0.072 0.000 2.418 305 W HA -0.067 4.591 4.660 -0.004 0.000 0.292 305 W C 2.368 178.891 176.519 0.006 0.000 1.213 305 W CA 0.549 57.915 57.345 0.034 0.000 1.283 305 W CB -0.430 29.063 29.460 0.055 0.000 1.119 305 W HN 0.202 nan 8.180 nan 0.000 0.542 306 D N 0.242 120.745 120.400 0.171 0.000 2.123 306 D HA -0.207 4.431 4.640 -0.004 0.000 0.196 306 D C 2.333 178.659 176.300 0.044 0.000 0.992 306 D CA 2.243 56.302 54.000 0.098 0.000 0.833 306 D CB -0.742 40.104 40.800 0.077 0.000 0.954 306 D HN 0.144 nan 8.370 nan 0.000 0.455 307 S N 0.427 116.148 115.700 0.035 0.000 2.368 307 S HA -0.062 4.406 4.470 -0.004 0.000 0.224 307 S C 2.194 176.736 174.600 -0.096 0.000 1.029 307 S CA 1.345 59.549 58.200 0.007 0.000 0.988 307 S CB -0.290 63.008 63.200 0.164 0.000 0.838 307 S HN 0.216 nan 8.310 nan 0.000 0.462 308 A N 1.911 124.722 122.820 -0.015 0.000 1.933 308 A HA -0.038 4.280 4.320 -0.004 0.000 0.218 308 A C 2.265 179.791 177.584 -0.097 0.000 1.175 308 A CA 1.738 53.707 52.037 -0.114 0.000 0.628 308 A CB -0.703 18.174 19.000 -0.204 0.000 0.814 308 A HN 0.618 nan 8.150 nan 0.000 0.444 309 K N -0.518 119.859 120.400 -0.038 0.000 2.057 309 K HA 0.001 4.319 4.320 -0.004 0.000 0.206 309 K C 2.169 178.727 176.600 -0.069 0.000 1.050 309 K CA 1.023 57.303 56.287 -0.011 0.000 0.935 309 K CB -0.284 32.239 32.500 0.037 0.000 0.715 309 K HN 0.373 nan 8.250 nan 0.000 0.439 310 A N 1.526 124.281 122.820 -0.107 0.000 1.972 310 A HA -0.176 4.142 4.320 -0.004 0.000 0.219 310 A C 1.762 179.176 177.584 -0.285 0.000 1.169 310 A CA 1.520 53.472 52.037 -0.142 0.000 0.635 310 A CB -0.587 18.339 19.000 -0.124 0.000 0.810 310 A HN 0.371 nan 8.150 nan 0.000 0.446 311 N N -0.338 118.062 118.700 -0.499 0.000 2.043 311 N HA -0.158 4.580 4.740 -0.004 0.000 0.193 311 N C 1.885 176.903 175.510 -0.821 0.000 1.037 311 N CA 1.867 54.396 53.050 -0.868 0.000 0.851 311 N CB -0.316 37.209 38.487 -1.604 0.000 1.027 311 N HN 0.522 nan 8.380 nan 0.000 0.422 312 M N 0.661 119.872 119.600 -0.649 0.000 2.086 312 M HA -0.115 4.363 4.480 -0.004 0.000 0.261 312 M C 2.370 178.616 176.300 -0.090 0.000 1.067 312 M CA 1.208 56.241 55.300 -0.445 0.000 1.116 312 M CB -0.303 32.237 32.600 -0.101 0.000 1.348 312 M HN 0.031 nan 8.290 nan 0.000 0.407 313 S N 0.388 116.066 115.700 -0.037 0.000 2.359 313 S HA -0.160 4.308 4.470 -0.004 0.000 0.222 313 S C 1.895 176.535 174.600 0.066 0.000 1.038 313 S CA 1.352 59.576 58.200 0.040 0.000 1.051 313 S CB -0.239 62.973 63.200 0.020 0.000 0.944 313 S HN 0.349 nan 8.310 nan 0.000 0.433 314 M N 0.091 119.704 119.600 0.023 0.000 2.073 314 M HA -0.135 4.343 4.480 -0.004 0.000 0.258 314 M C 2.033 178.441 176.300 0.180 0.000 1.070 314 M CA 1.651 56.986 55.300 0.057 0.000 1.103 314 M CB -1.458 31.141 32.600 -0.000 0.000 1.321 314 M HN 0.400 nan 8.290 nan 0.000 0.405 315 Y N 0.912 121.288 120.300 0.127 0.000 2.181 315 Y HA -0.197 4.350 4.550 -0.004 0.000 0.288 315 Y C 2.191 178.237 175.900 0.243 0.000 1.146 315 Y CA 1.656 59.917 58.100 0.269 0.000 1.164 315 Y CB -0.423 38.166 38.460 0.215 0.000 0.982 315 Y HN 0.139 nan 8.280 nan 0.000 0.515 316 L N -0.910 120.580 121.223 0.445 0.000 2.056 316 L HA -0.232 4.105 4.340 -0.004 0.000 0.207 316 L C 2.392 179.378 176.870 0.193 0.000 1.078 316 L CA 1.081 56.125 54.840 0.340 0.000 0.749 316 L CB -0.705 41.541 42.059 0.312 0.000 0.901 316 L HN 0.225 nan 8.230 nan 0.000 0.433 317 L N -0.522 120.788 121.223 0.144 0.000 2.017 317 L HA -0.228 4.110 4.340 -0.004 0.000 0.208 317 L C 2.550 179.479 176.870 0.098 0.000 1.073 317 L CA 1.248 56.148 54.840 0.099 0.000 0.745 317 L CB -0.559 41.540 42.059 0.067 0.000 0.894 317 L HN 0.261 nan 8.230 nan 0.000 0.432 318 L N -0.097 121.180 121.223 0.089 0.000 2.046 318 L HA -0.250 4.087 4.340 -0.004 0.000 0.208 318 L C 2.749 179.641 176.870 0.036 0.000 1.077 318 L CA 1.394 56.288 54.840 0.090 0.000 0.747 318 L CB -0.562 41.514 42.059 0.030 0.000 0.896 318 L HN 0.277 nan 8.230 nan 0.000 0.432 319 K N 0.739 121.138 120.400 -0.003 0.000 2.020 319 K HA -0.277 4.040 4.320 -0.004 0.000 0.212 319 K C 2.061 178.690 176.600 0.048 0.000 1.050 319 K CA 2.274 58.562 56.287 0.002 0.000 0.929 319 K CB -0.073 32.499 32.500 0.120 0.000 0.714 319 K HN 0.530 nan 8.250 nan 0.000 0.443 320 E N 0.186 120.438 120.200 0.087 0.000 2.072 320 E HA -0.218 4.130 4.350 -0.004 0.000 0.191 320 E C 2.006 178.676 176.600 0.117 0.000 0.985 320 E CA 1.020 57.475 56.400 0.092 0.000 0.801 320 E CB -0.206 29.549 29.700 0.091 0.000 0.750 320 E HN 0.268 nan 8.360 nan 0.000 0.452 321 R N 0.601 121.195 120.500 0.157 0.000 2.092 321 R HA -0.007 4.330 4.340 -0.004 0.000 0.231 321 R C 2.520 179.026 176.300 0.344 0.000 1.119 321 R CA 1.199 57.448 56.100 0.248 0.000 0.970 321 R CB -0.375 30.066 30.300 0.235 0.000 0.864 321 R HN 0.316 nan 8.270 nan 0.000 0.440 322 A N 1.144 124.091 122.820 0.211 0.000 1.969 322 A HA -0.073 4.245 4.320 -0.004 0.000 0.218 322 A C 2.129 179.740 177.584 0.046 0.000 1.169 322 A CA 1.007 53.017 52.037 -0.046 0.000 0.635 322 A CB -0.336 18.408 19.000 -0.427 0.000 0.810 322 A HN 0.150 nan 8.150 nan 0.000 0.445 323 L N -1.003 120.243 121.223 0.038 0.000 2.072 323 L HA -0.082 4.255 4.340 -0.004 0.000 0.205 323 L C 3.055 179.938 176.870 0.022 0.000 1.079 323 L CA 0.907 55.759 54.840 0.020 0.000 0.752 323 L CB -0.562 41.512 42.059 0.024 0.000 0.906 323 L HN 0.388 nan 8.230 nan 0.000 0.436 324 A N 0.101 122.957 122.820 0.060 0.000 1.933 324 A HA -0.261 4.056 4.320 -0.004 0.000 0.218 324 A C 2.178 179.682 177.584 -0.132 0.000 1.175 324 A CA 1.510 53.579 52.037 0.054 0.000 0.628 324 A CB -0.773 18.325 19.000 0.163 0.000 0.814 324 A HN 0.412 nan 8.150 nan 0.000 0.444 325 F N 0.692 120.388 119.950 -0.423 0.000 2.075 325 F HA -0.145 4.380 4.527 -0.004 0.000 0.297 325 F C 2.234 177.863 175.800 -0.284 0.000 1.113 325 F CA 1.851 59.445 58.000 -0.677 0.000 1.218 325 F CB -0.162 38.732 39.000 -0.177 0.000 0.984 325 F HN 0.050 nan 8.300 nan 0.000 0.472 326 R N 0.653 120.902 120.500 -0.418 0.000 2.153 326 R HA 0.141 4.479 4.340 -0.004 0.000 0.218 326 R C 2.332 178.510 176.300 -0.204 0.000 1.072 326 R CA 1.001 56.857 56.100 -0.406 0.000 0.990 326 R CB -1.603 28.564 30.300 -0.221 0.000 0.889 326 R HN 0.427 nan 8.270 nan 0.000 0.452 327 A N 1.241 123.986 122.820 -0.125 0.000 1.969 327 A HA -0.108 4.209 4.320 -0.004 0.000 0.218 327 A C 0.738 178.304 177.584 -0.030 0.000 1.169 327 A CA 0.480 52.486 52.037 -0.051 0.000 0.635 327 A CB -0.378 18.612 19.000 -0.018 0.000 0.810 327 A HN 0.165 nan 8.150 nan 0.000 0.445 328 D N -0.081 120.296 120.400 -0.039 0.000 2.451 328 D HA 0.129 4.766 4.640 -0.004 0.000 0.254 328 D C -1.690 174.630 176.300 0.033 0.000 1.204 328 D CA -1.740 52.286 54.000 0.043 0.000 0.896 328 D CB 0.967 41.862 40.800 0.159 0.000 1.136 328 D HN 0.051 nan 8.370 nan 0.000 0.499 329 P HA -0.093 nan 4.420 nan 0.000 0.220 329 P C 0.845 178.184 177.300 0.065 0.000 1.148 329 P CA 0.960 64.088 63.100 0.047 0.000 0.803 329 P CB 0.313 32.037 31.700 0.040 0.000 0.782 330 E N -0.856 119.396 120.200 0.087 0.000 2.106 330 E HA -0.096 4.252 4.350 -0.004 0.000 0.192 330 E C 1.880 178.547 176.600 0.112 0.000 0.984 330 E CA 0.800 57.259 56.400 0.098 0.000 0.806 330 E CB -0.467 29.296 29.700 0.106 0.000 0.750 330 E HN 0.015 nan 8.360 nan 0.000 0.458 331 V N 1.113 121.095 119.914 0.113 0.000 2.379 331 V HA -0.250 3.868 4.120 -0.004 0.000 0.245 331 V C 2.126 178.250 176.094 0.049 0.000 1.044 331 V CA 1.668 64.016 62.300 0.079 0.000 1.036 331 V CB -0.402 31.400 31.823 -0.034 0.000 0.664 331 V HN 0.268 nan 8.190 nan 0.000 0.453 332 Q N -0.176 119.658 119.800 0.058 0.000 2.167 332 Q HA -0.257 4.080 4.340 -0.004 0.000 0.202 332 Q C 2.270 178.392 176.000 0.203 0.000 0.970 332 Q CA 1.802 57.694 55.803 0.148 0.000 0.855 332 Q CB -0.115 28.686 28.738 0.106 0.000 0.911 332 Q HN 0.790 nan 8.270 nan 0.000 0.438 333 E N 0.691 120.971 120.200 0.133 0.000 2.107 333 E HA -0.134 4.214 4.350 -0.004 0.000 0.191 333 E C 1.930 178.604 176.600 0.123 0.000 0.982 333 E CA 0.842 57.313 56.400 0.120 0.000 0.809 333 E CB -0.049 29.698 29.700 0.080 0.000 0.756 333 E HN 0.293 nan 8.360 nan 0.000 0.459 334 A N 1.109 124.000 122.820 0.118 0.000 1.902 334 A HA -0.177 4.141 4.320 -0.004 0.000 0.217 334 A C 2.245 179.898 177.584 0.115 0.000 1.181 334 A CA 1.730 53.836 52.037 0.115 0.000 0.623 334 A CB -0.570 18.512 19.000 0.138 0.000 0.818 334 A HN 0.341 nan 8.150 nan 0.000 0.443 335 M N -0.886 118.778 119.600 0.107 0.000 2.108 335 M HA -0.194 4.283 4.480 -0.004 0.000 0.261 335 M C 2.279 178.595 176.300 0.026 0.000 1.066 335 M CA 2.176 57.479 55.300 0.005 0.000 1.107 335 M CB -0.309 32.210 32.600 -0.135 0.000 1.356 335 M HN 0.479 nan 8.290 nan 0.000 0.406 336 K N -0.230 120.317 120.400 0.244 0.000 2.057 336 K HA -0.121 4.196 4.320 -0.004 0.000 0.206 336 K C 1.757 178.451 176.600 0.156 0.000 1.050 336 K CA 1.748 58.230 56.287 0.323 0.000 0.935 336 K CB -0.018 32.655 32.500 0.288 0.000 0.715 336 K HN 0.227 nan 8.250 nan 0.000 0.439 337 T N 0.152 114.764 114.554 0.097 0.000 2.821 337 T HA -0.060 4.287 4.350 -0.004 0.000 0.267 337 T C 1.753 176.449 174.700 -0.007 0.000 1.046 337 T CA 1.579 63.697 62.100 0.030 0.000 1.139 337 T CB -0.086 68.793 68.868 0.018 0.000 0.871 337 T HN 0.170 nan 8.240 nan 0.000 0.454 338 S N -0.096 115.622 115.700 0.030 0.000 2.562 338 S HA 0.331 4.798 4.470 -0.004 0.000 0.221 338 S C 1.649 176.345 174.600 0.161 0.000 0.975 338 S CA 0.489 58.702 58.200 0.022 0.000 0.918 338 S CB -0.012 63.263 63.200 0.124 0.000 0.772 338 S HN 0.759 nan 8.310 nan 0.000 0.531 339 G N 0.998 109.877 108.800 0.131 0.000 2.149 339 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.235 339 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.235 339 G C 0.684 175.650 174.900 0.111 0.000 1.018 339 G CA 0.284 45.482 45.100 0.162 0.000 0.728 339 G HN 0.368 nan 8.290 nan 0.000 0.508 340 V N -0.370 119.529 119.914 -0.025 0.000 2.295 340 V HA -0.120 3.997 4.120 -0.004 0.000 0.246 340 V C 2.502 178.473 176.094 -0.205 0.000 1.049 340 V CA 2.645 64.828 62.300 -0.194 0.000 1.024 340 V CB -0.738 30.863 31.823 -0.369 0.000 0.648 340 V HN 0.402 nan 8.190 nan 0.000 0.447 341 F N 0.472 120.473 119.950 0.085 0.000 2.186 341 F HA -0.076 4.449 4.527 -0.004 0.000 0.299 341 F C 2.456 178.293 175.800 0.061 0.000 1.090 341 F CA 1.425 59.463 58.000 0.064 0.000 1.307 341 F CB -0.797 38.234 39.000 0.051 0.000 1.019 341 F HN 0.150 nan 8.300 nan 0.000 0.489 342 E N 0.531 120.862 120.200 0.219 0.000 2.171 342 E HA -0.253 4.094 4.350 -0.004 0.000 0.197 342 E C 2.134 178.803 176.600 0.116 0.000 0.997 342 E CA 0.899 57.390 56.400 0.153 0.000 0.810 342 E CB -0.272 29.513 29.700 0.142 0.000 0.738 342 E HN 0.314 nan 8.360 nan 0.000 0.467 343 L N -0.024 121.256 121.223 0.095 0.000 2.265 343 L HA -0.019 4.318 4.340 -0.004 0.000 0.215 343 L C 2.012 178.907 176.870 0.041 0.000 1.117 343 L CA 1.906 56.778 54.840 0.055 0.000 0.782 343 L CB -0.538 41.535 42.059 0.025 0.000 0.914 343 L HN 0.160 nan 8.230 nan 0.000 0.441 344 G N -1.174 107.667 108.800 0.069 0.000 2.484 344 G HA2 -0.124 3.834 3.960 -0.004 0.000 0.218 344 G HA3 -0.124 3.834 3.960 -0.004 0.000 0.218 344 G C 0.550 175.489 174.900 0.064 0.000 1.130 344 G CA -0.020 45.123 45.100 0.072 0.000 0.784 344 G HN 0.486 nan 8.290 nan 0.000 0.543 345 E N 1.012 121.252 120.200 0.066 0.000 2.343 345 E HA 0.355 4.702 4.350 -0.004 0.000 0.269 345 E C 0.305 176.928 176.600 0.039 0.000 1.047 345 E CA -0.299 56.133 56.400 0.054 0.000 0.874 345 E CB 0.805 30.539 29.700 0.058 0.000 1.033 345 E HN 0.190 nan 8.360 nan 0.000 0.409 346 T N -0.261 114.312 114.554 0.032 0.000 2.918 346 T HA 0.044 4.391 4.350 -0.004 0.000 0.302 346 T C 1.043 175.754 174.700 0.019 0.000 1.045 346 T CA -0.558 61.556 62.100 0.023 0.000 1.114 346 T CB 1.268 70.148 68.868 0.020 0.000 0.965 346 T HN 0.310 nan 8.240 nan 0.000 0.540 347 T N 2.018 116.579 114.554 0.011 0.000 2.737 347 T HA 0.099 4.447 4.350 -0.004 0.000 0.265 347 T C 0.854 175.554 174.700 0.000 0.000 1.038 347 T CA 0.808 62.911 62.100 0.004 0.000 1.144 347 T CB -0.328 68.534 68.868 -0.009 0.000 0.866 347 T HN 0.452 nan 8.240 nan 0.000 0.434 348 L N 2.122 123.344 121.223 -0.001 0.000 2.375 348 L HA 0.334 4.672 4.340 -0.004 0.000 0.271 348 L C 0.372 177.245 176.870 0.005 0.000 1.107 348 L CA -0.958 53.881 54.840 -0.002 0.000 0.806 348 L CB 0.507 42.562 42.059 -0.006 0.000 1.146 348 L HN 0.153 nan 8.230 nan 0.000 0.447 349 N N 0.996 119.699 118.700 0.006 0.000 2.467 349 N HA 0.240 4.978 4.740 -0.004 0.000 0.262 349 N C -0.137 175.377 175.510 0.007 0.000 1.234 349 N CA -0.386 52.670 53.050 0.010 0.000 0.952 349 N CB 1.009 39.503 38.487 0.011 0.000 1.158 349 N HN 0.674 nan 8.380 nan 0.000 0.463 350 A N 0.105 122.930 122.820 0.009 0.000 2.548 350 A HA 0.399 4.717 4.320 -0.004 0.000 0.247 350 A C 1.356 178.943 177.584 0.005 0.000 1.067 350 A CA 0.638 52.679 52.037 0.007 0.000 0.757 350 A CB -0.846 18.159 19.000 0.007 0.000 0.996 350 A HN 0.949 nan 8.150 nan 0.000 0.504 351 G N 1.331 110.132 108.800 0.003 0.000 2.179 351 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.260 351 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.260 351 G C 0.136 175.036 174.900 -0.000 0.000 0.977 351 G CA 0.545 45.646 45.100 0.001 0.000 0.641 351 G HN 1.064 nan 8.290 nan 0.000 0.533 352 E N 1.196 121.396 120.200 -0.000 0.000 2.229 352 E HA 0.545 4.892 4.350 -0.004 0.000 0.283 352 E C 0.968 177.564 176.600 -0.007 0.000 1.030 352 E CA 0.152 56.550 56.400 -0.003 0.000 0.836 352 E CB 0.571 30.270 29.700 -0.002 0.000 1.068 352 E HN 0.472 nan 8.360 nan 0.000 0.401 353 S N 3.032 118.727 115.700 -0.009 0.000 2.707 353 S HA 0.456 4.924 4.470 -0.004 0.000 0.276 353 S C 1.088 175.676 174.600 -0.020 0.000 1.179 353 S CA -0.134 58.058 58.200 -0.013 0.000 0.992 353 S CB 1.641 64.834 63.200 -0.012 0.000 1.030 353 S HN 0.605 nan 8.310 nan 0.000 0.554 354 A N 1.449 124.254 122.820 -0.025 0.000 1.858 354 A HA 0.165 4.482 4.320 -0.004 0.000 0.216 354 A C 2.443 180.004 177.584 -0.038 0.000 1.190 354 A CA 1.954 53.970 52.037 -0.036 0.000 0.617 354 A CB -1.830 17.147 19.000 -0.038 0.000 0.827 354 A HN 1.403 nan 8.150 nan 0.000 0.443 355 A N 0.281 123.083 122.820 -0.029 0.000 1.873 355 A HA -0.259 4.058 4.320 -0.004 0.000 0.218 355 A C 1.782 179.354 177.584 -0.020 0.000 1.193 355 A CA 2.082 54.104 52.037 -0.025 0.000 0.629 355 A CB -0.873 18.117 19.000 -0.017 0.000 0.826 355 A HN 0.501 nan 8.150 nan 0.000 0.447 356 D N -0.383 120.009 120.400 -0.014 0.000 2.160 356 D HA -0.218 4.420 4.640 -0.004 0.000 0.189 356 D C 1.871 178.166 176.300 -0.009 0.000 1.003 356 D CA 1.826 55.822 54.000 -0.007 0.000 0.846 356 D CB -0.698 40.099 40.800 -0.005 0.000 0.949 356 D HN 0.424 nan 8.370 nan 0.000 0.446 357 L N 0.078 121.290 121.223 -0.019 0.000 2.083 357 L HA -0.132 4.205 4.340 -0.004 0.000 0.209 357 L C 2.368 179.218 176.870 -0.034 0.000 1.083 357 L CA 1.298 56.123 54.840 -0.025 0.000 0.752 357 L CB -0.275 41.760 42.059 -0.041 0.000 0.899 357 L HN -0.009 nan 8.230 nan 0.000 0.433 358 M N -0.448 119.119 119.600 -0.054 0.000 2.073 358 M HA -0.318 4.160 4.480 -0.004 0.000 0.258 358 M C 2.154 178.445 176.300 -0.015 0.000 1.070 358 M CA 2.478 57.731 55.300 -0.079 0.000 1.103 358 M CB -0.951 31.601 32.600 -0.080 0.000 1.321 358 M HN 0.484 nan 8.290 nan 0.000 0.405 359 N N 0.221 118.925 118.700 0.007 0.000 2.512 359 N HA -0.123 4.614 4.740 -0.004 0.000 0.183 359 N C -0.079 175.456 175.510 0.041 0.000 1.073 359 N CA 0.163 53.229 53.050 0.027 0.000 0.911 359 N CB 0.106 38.600 38.487 0.011 0.000 0.964 359 N HN 0.188 nan 8.380 nan 0.000 0.447 360 D N -0.049 120.376 120.400 0.042 0.000 2.393 360 D HA 0.086 4.723 4.640 -0.004 0.000 0.232 360 D C 0.761 177.112 176.300 0.086 0.000 1.192 360 D CA -0.018 54.013 54.000 0.051 0.000 0.882 360 D CB 1.155 41.977 40.800 0.037 0.000 1.038 360 D HN -0.170 nan 8.370 nan 0.000 0.499 361 S N 2.917 118.669 115.700 0.088 0.000 2.400 361 S HA -0.196 4.272 4.470 -0.004 0.000 0.232 361 S C 1.848 176.521 174.600 0.122 0.000 1.025 361 S CA 1.333 59.595 58.200 0.103 0.000 0.993 361 S CB -0.191 63.053 63.200 0.072 0.000 0.808 361 S HN 0.667 nan 8.310 nan 0.000 0.478 362 A N -0.315 122.576 122.820 0.117 0.000 2.206 362 A HA 0.164 4.481 4.320 -0.004 0.000 0.211 362 A C 2.013 179.732 177.584 0.225 0.000 1.158 362 A CA 1.115 53.246 52.037 0.157 0.000 0.761 362 A CB -0.227 18.847 19.000 0.123 0.000 0.801 362 A HN 0.448 nan 8.150 nan 0.000 0.473 363 S N -2.394 113.396 115.700 0.151 0.000 2.540 363 S HA 0.364 4.831 4.470 -0.004 0.000 0.218 363 S C 0.541 175.181 174.600 0.068 0.000 0.977 363 S CA 0.094 58.311 58.200 0.028 0.000 0.918 363 S CB -0.037 63.157 63.200 -0.010 0.000 0.806 363 S HN 0.636 nan 8.310 nan 0.000 0.496 364 F N 0.788 120.746 119.950 0.013 0.000 1.865 364 F HA 0.478 5.002 4.527 -0.004 0.000 0.227 364 F C 1.884 177.753 175.800 0.114 0.000 1.255 364 F CA 0.475 58.493 58.000 0.030 0.000 1.288 364 F CB -0.645 38.349 39.000 -0.011 0.000 1.946 364 F HN -0.036 nan 8.300 nan 0.000 0.179 365 A N 0.567 123.392 122.820 0.009 0.000 1.859 365 A HA -0.067 4.251 4.320 -0.004 0.000 0.217 365 A C 2.056 179.618 177.584 -0.038 0.000 1.198 365 A CA 2.151 54.134 52.037 -0.089 0.000 0.629 365 A CB -1.783 17.236 19.000 0.032 0.000 0.830 365 A HN 0.686 nan 8.150 nan 0.000 0.446 366 G N -2.348 106.481 108.800 0.049 0.000 3.262 366 G HA2 0.322 4.279 3.960 -0.004 0.000 0.228 366 G HA3 0.322 4.279 3.960 -0.004 0.000 0.228 366 G C 0.057 175.016 174.900 0.097 0.000 1.197 366 G CA -0.334 44.798 45.100 0.054 0.000 0.819 366 G HN 0.287 nan 8.290 nan 0.000 0.531 367 F N 1.426 121.349 119.950 -0.046 0.000 2.427 367 F HA 0.346 4.870 4.527 -0.004 0.000 0.352 367 F C -0.128 175.648 175.800 -0.040 0.000 1.100 367 F CA -1.711 56.274 58.000 -0.025 0.000 1.191 367 F CB 1.349 40.353 39.000 0.006 0.000 1.128 367 F HN -0.074 nan 8.300 nan 0.000 0.533 368 D N 5.175 125.199 120.400 -0.628 0.000 2.468 368 D HA 0.282 4.919 4.640 -0.004 0.000 0.218 368 D C 0.745 176.683 176.300 -0.604 0.000 1.155 368 D CA 0.203 53.932 54.000 -0.452 0.000 0.924 368 D CB 1.102 41.711 40.800 -0.319 0.000 1.029 368 D HN 0.666 nan 8.370 nan 0.000 0.515 369 A N 4.473 127.120 122.820 -0.289 0.000 1.930 369 A HA -0.146 4.171 4.320 -0.004 0.000 0.217 369 A C 1.867 179.407 177.584 -0.073 0.000 1.175 369 A CA 0.909 52.899 52.037 -0.079 0.000 0.627 369 A CB -0.169 18.919 19.000 0.146 0.000 0.815 369 A HN 0.550 nan 8.150 nan 0.000 0.443 370 E N 0.584 120.736 120.200 -0.080 0.000 2.077 370 E HA -0.161 4.186 4.350 -0.004 0.000 0.193 370 E C 2.218 178.771 176.600 -0.079 0.000 0.989 370 E CA 1.291 57.658 56.400 -0.056 0.000 0.800 370 E CB -0.802 28.868 29.700 -0.050 0.000 0.746 370 E HN 0.579 nan 8.360 nan 0.000 0.452 371 A N 1.982 124.723 122.820 -0.132 0.000 1.873 371 A HA 0.018 4.336 4.320 -0.004 0.000 0.215 371 A C 2.521 180.030 177.584 -0.124 0.000 1.186 371 A CA 2.021 53.979 52.037 -0.131 0.000 0.616 371 A CB -0.701 18.199 19.000 -0.167 0.000 0.823 371 A HN 0.287 nan 8.150 nan 0.000 0.442 372 A N -0.033 122.689 122.820 -0.164 0.000 1.940 372 A HA 0.122 4.439 4.320 -0.004 0.000 0.219 372 A C 2.407 179.990 177.584 -0.002 0.000 1.176 372 A CA 2.052 54.044 52.037 -0.076 0.000 0.631 372 A CB -0.979 17.994 19.000 -0.046 0.000 0.814 372 A HN 1.156 nan 8.150 nan 0.000 0.446 373 A N -0.401 122.431 122.820 0.019 0.000 2.178 373 A HA -0.098 4.219 4.320 -0.004 0.000 0.218 373 A C 1.734 179.328 177.584 0.017 0.000 1.157 373 A CA 1.487 53.556 52.037 0.052 0.000 0.689 373 A CB -0.440 18.590 19.000 0.049 0.000 0.787 373 A HN 0.681 nan 8.150 nan 0.000 0.465 374 E N -0.487 119.694 120.200 -0.031 0.000 2.299 374 E HA -0.028 4.319 4.350 -0.004 0.000 0.193 374 E C 1.075 177.624 176.600 -0.085 0.000 0.998 374 E CA -0.273 56.099 56.400 -0.046 0.000 0.851 374 E CB -0.060 29.608 29.700 -0.054 0.000 0.795 374 E HN 0.551 nan 8.360 nan 0.000 0.492 375 R N 2.310 122.721 120.500 -0.148 0.000 2.500 375 R HA -0.097 4.240 4.340 -0.004 0.000 0.281 375 R C -0.355 175.764 176.300 -0.303 0.000 0.953 375 R CA 0.251 56.175 56.100 -0.293 0.000 1.108 375 R CB 0.120 30.104 30.300 -0.526 0.000 0.901 375 R HN -0.070 nan 8.270 nan 0.000 0.410 376 N N 4.454 122.991 118.700 -0.272 0.000 2.462 376 N HA 0.058 4.795 4.740 -0.004 0.000 0.242 376 N C -0.116 175.216 175.510 -0.297 0.000 1.010 376 N CA -0.220 52.719 53.050 -0.185 0.000 0.939 376 N CB 0.360 38.786 38.487 -0.102 0.000 1.127 376 N HN 0.515 nan 8.380 nan 0.000 0.509 377 F N 3.411 123.187 119.950 -0.290 0.000 2.234 377 F HA 0.091 4.616 4.527 -0.004 0.000 0.299 377 F C 1.876 177.317 175.800 -0.598 0.000 1.087 377 F CA 0.988 58.610 58.000 -0.630 0.000 1.340 377 F CB -0.170 38.134 39.000 -1.160 0.000 1.031 377 F HN 0.681 nan 8.300 nan 0.000 0.500 378 A N -0.867 121.849 122.820 -0.175 0.000 2.930 378 A HA -0.252 4.065 4.320 -0.004 0.000 0.273 378 A C 1.082 178.702 177.584 0.059 0.000 1.435 378 A CA 0.663 52.673 52.037 -0.044 0.000 0.780 378 A CB -2.683 16.292 19.000 -0.042 0.000 1.034 378 A HN 0.317 nan 8.150 nan 0.000 0.562 379 F N -0.650 119.375 119.950 0.124 0.000 2.293 379 F HA 0.001 4.526 4.527 -0.004 0.000 0.300 379 F C 2.168 178.015 175.800 0.079 0.000 1.086 379 F CA 1.349 59.404 58.000 0.093 0.000 1.375 379 F CB -0.445 38.593 39.000 0.063 0.000 1.045 379 F HN 0.512 nan 8.300 nan 0.000 0.516 380 I N -0.586 120.131 120.570 0.246 0.000 2.286 380 I HA -0.232 3.935 4.170 -0.004 0.000 0.245 380 I C 2.635 178.835 176.117 0.139 0.000 1.104 380 I CA 1.107 62.502 61.300 0.158 0.000 1.397 380 I CB -0.464 37.604 38.000 0.112 0.000 1.072 380 I HN -0.024 nan 8.210 nan 0.000 0.417 381 R N 1.073 121.651 120.500 0.131 0.000 2.075 381 R HA -0.190 4.147 4.340 -0.004 0.000 0.232 381 R C 2.382 178.778 176.300 0.159 0.000 1.126 381 R CA 1.414 57.585 56.100 0.118 0.000 0.963 381 R CB -0.283 30.074 30.300 0.094 0.000 0.858 381 R HN 0.200 nan 8.270 nan 0.000 0.435 382 L N 1.480 122.823 121.223 0.200 0.000 2.042 382 L HA -0.186 4.152 4.340 -0.004 0.000 0.210 382 L C 1.761 178.800 176.870 0.282 0.000 1.076 382 L CA 2.034 57.030 54.840 0.259 0.000 0.749 382 L CB -0.754 41.481 42.059 0.292 0.000 0.893 382 L HN 0.234 nan 8.230 nan 0.000 0.432 383 N N -1.205 117.631 118.700 0.227 0.000 2.142 383 N HA -0.236 4.502 4.740 -0.004 0.000 0.186 383 N C 1.904 177.502 175.510 0.147 0.000 1.023 383 N CA 1.119 54.287 53.050 0.197 0.000 0.852 383 N CB -0.145 38.424 38.487 0.135 0.000 0.998 383 N HN 0.389 nan 8.380 nan 0.000 0.424 384 Q N 0.423 120.295 119.800 0.119 0.000 2.135 384 Q HA -0.033 4.305 4.340 -0.004 0.000 0.204 384 Q C 1.839 177.885 176.000 0.077 0.000 0.981 384 Q CA 1.390 57.237 55.803 0.074 0.000 0.856 384 Q CB -0.373 28.404 28.738 0.064 0.000 0.902 384 Q HN 0.498 nan 8.270 nan 0.000 0.425 385 L N -0.671 120.645 121.223 0.155 0.000 2.093 385 L HA -0.132 4.205 4.340 -0.004 0.000 0.208 385 L C 2.338 179.363 176.870 0.259 0.000 1.085 385 L CA 1.020 56.003 54.840 0.239 0.000 0.755 385 L CB -0.750 41.509 42.059 0.332 0.000 0.904 385 L HN 0.290 nan 8.230 nan 0.000 0.435 386 A N 0.550 123.451 122.820 0.136 0.000 1.855 386 A HA -0.144 4.174 4.320 -0.004 0.000 0.215 386 A C 2.190 179.514 177.584 -0.433 0.000 1.191 386 A CA 1.351 53.163 52.037 -0.375 0.000 0.613 386 A CB -0.626 18.168 19.000 -0.344 0.000 0.829 386 A HN 0.318 nan 8.150 nan 0.000 0.442 387 I N -0.431 119.995 120.570 -0.240 0.000 2.208 387 I HA -0.276 3.891 4.170 -0.004 0.000 0.245 387 I C 2.481 178.451 176.117 -0.244 0.000 1.097 387 I CA 1.675 62.811 61.300 -0.274 0.000 1.363 387 I CB -0.544 37.372 38.000 -0.140 0.000 1.051 387 I HN 0.429 nan 8.210 nan 0.000 0.413 388 E N -0.056 120.054 120.200 -0.150 0.000 2.085 388 E HA -0.237 4.110 4.350 -0.004 0.000 0.194 388 E C 2.223 178.709 176.600 -0.190 0.000 0.994 388 E CA 1.066 57.380 56.400 -0.143 0.000 0.801 388 E CB -0.078 29.560 29.700 -0.103 0.000 0.743 388 E HN 0.532 nan 8.360 nan 0.000 0.453 389 H N -0.068 118.914 119.070 -0.147 0.000 2.357 389 H HA -0.107 4.446 4.556 -0.004 0.000 0.301 389 H C 2.278 177.442 175.328 -0.272 0.000 1.082 389 H CA 1.169 57.146 56.048 -0.118 0.000 1.342 389 H CB -0.092 29.687 29.762 0.029 0.000 1.389 389 H HN 0.138 nan 8.280 nan 0.000 0.511 390 L N 1.040 121.983 121.223 -0.467 0.000 2.083 390 L HA -0.107 4.231 4.340 -0.004 0.000 0.209 390 L C 1.963 178.652 176.870 -0.302 0.000 1.083 390 L CA 1.326 55.785 54.840 -0.635 0.000 0.752 390 L CB -0.584 40.837 42.059 -1.064 0.000 0.899 390 L HN 0.140 nan 8.230 nan 0.000 0.433 391 L N -0.142 120.942 121.223 -0.231 0.000 2.599 391 L HA 0.210 4.547 4.340 -0.004 0.000 0.230 391 L C 1.316 178.124 176.870 -0.103 0.000 1.141 391 L CA 0.478 55.229 54.840 -0.149 0.000 0.877 391 L CB -1.191 40.788 42.059 -0.133 0.000 1.009 391 L HN 0.543 nan 8.230 nan 0.000 0.447 392 G N 0.836 109.582 108.800 -0.089 0.000 2.314 392 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.292 392 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.292 392 G C 0.871 175.735 174.900 -0.061 0.000 1.059 392 G CA 0.681 45.753 45.100 -0.048 0.000 0.982 392 G HN 0.432 nan 8.290 nan 0.000 0.505 393 S N -1.323 114.319 115.700 -0.097 0.000 2.497 393 S HA 0.277 4.745 4.470 -0.004 0.000 0.221 393 S C 1.545 176.071 174.600 -0.125 0.000 1.037 393 S CA 0.584 58.725 58.200 -0.097 0.000 0.920 393 S CB 0.225 63.365 63.200 -0.100 0.000 0.800 393 S HN 0.545 nan 8.310 nan 0.000 0.505 394 R N 0.000 120.368 120.500 -0.220 0.000 2.786 394 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 394 R CA 0.000 55.908 56.100 -0.321 0.000 0.921 394 R CB 0.000 29.814 30.300 -0.811 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535