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 1xlk_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 0.000 176.157 176.094 0.105 0.000 1.182 2 V CA 0.000 62.363 62.300 0.104 0.000 1.235 2 V CB 0.000 31.877 31.823 0.090 0.000 1.184 3 Q N -0.762 119.104 119.800 0.110 0.000 2.352 3 Q HA 0.077 4.415 4.340 -0.004 0.000 0.335 3 Q C -1.874 174.204 176.000 0.130 0.000 1.313 3 Q CA 0.696 56.562 55.803 0.105 0.000 0.836 3 Q CB -3.095 25.687 28.738 0.074 0.000 1.020 3 Q HN 1.542 nan 8.270 nan 0.000 0.322 4 P HA 0.635 nan 4.420 nan 0.000 0.275 4 P C 0.022 177.403 177.300 0.136 0.000 1.227 4 P CA 0.748 63.989 63.100 0.235 0.000 0.781 4 P CB 1.619 33.567 31.700 0.413 0.000 0.906 5 T N -0.991 113.597 114.554 0.056 0.000 2.906 5 T HA 0.419 4.767 4.350 -0.004 0.000 0.295 5 T C -2.232 172.459 174.700 -0.015 0.000 1.061 5 T CA -2.246 59.871 62.100 0.029 0.000 1.000 5 T CB 1.552 70.418 68.868 -0.003 0.000 1.103 5 T HN -0.039 nan 8.240 nan 0.000 0.486 6 P HA -0.148 nan 4.420 nan 0.000 0.219 6 P C 1.401 178.673 177.300 -0.047 0.000 1.151 6 P CA 1.798 64.991 63.100 0.156 0.000 0.850 6 P CB -0.116 31.715 31.700 0.218 0.000 0.784 7 A N -0.979 121.706 122.820 -0.224 0.000 2.168 7 A HA -0.160 4.157 4.320 -0.004 0.000 0.215 7 A C 1.804 178.845 177.584 -0.906 0.000 1.152 7 A CA 1.373 53.098 52.037 -0.519 0.000 0.716 7 A CB -0.895 17.915 19.000 -0.316 0.000 0.794 7 A HN 0.116 nan 8.150 nan 0.000 0.465 8 D N -0.724 119.220 120.400 -0.760 0.000 2.219 8 D HA -0.077 4.560 4.640 -0.004 0.000 0.205 8 D C -0.053 175.586 176.300 -1.101 0.000 0.970 8 D CA 1.038 54.446 54.000 -0.986 0.000 0.851 8 D CB -0.381 39.661 40.800 -1.264 0.000 0.943 8 D HN 0.758 nan 8.370 nan 0.000 0.488 9 H N -1.776 116.842 119.070 -0.752 0.000 2.886 9 H HA -0.169 4.384 4.556 -0.004 0.000 0.294 9 H C -0.656 174.501 175.328 -0.286 0.000 1.246 9 H CA -0.480 55.164 56.048 -0.673 0.000 1.142 9 H CB -2.028 27.312 29.762 -0.704 0.000 1.358 9 H HN 0.043 nan 8.280 nan 0.000 0.406 10 F N 1.975 121.935 119.950 0.016 0.000 2.466 10 F HA 0.246 4.771 4.527 -0.004 0.000 0.363 10 F C 1.287 177.189 175.800 0.171 0.000 1.109 10 F CA -0.036 57.957 58.000 -0.011 0.000 1.161 10 F CB 0.508 39.613 39.000 0.175 0.000 1.117 10 F HN 0.112 nan 8.300 nan 0.000 0.539 11 T N 1.001 115.669 114.554 0.191 0.000 2.856 11 T HA 0.795 5.142 4.350 -0.004 0.000 0.283 11 T C -0.938 173.809 174.700 0.079 0.000 1.008 11 T CA -0.662 61.607 62.100 0.282 0.000 0.997 11 T CB 1.304 70.364 68.868 0.320 0.000 0.992 11 T HN 0.151 nan 8.240 nan 0.000 0.454 12 F N 0.475 120.548 119.950 0.205 0.000 2.576 12 F HA 0.690 5.215 4.527 -0.004 0.000 0.313 12 F C 0.815 176.606 175.800 -0.015 0.000 1.078 12 F CA -0.714 57.301 58.000 0.026 0.000 0.921 12 F CB 2.393 41.466 39.000 0.121 0.000 1.232 12 F HN 1.018 nan 8.300 nan 0.000 0.459 13 G N 1.569 110.246 108.800 -0.204 0.000 2.420 13 G HA2 0.385 4.343 3.960 -0.004 0.000 0.284 13 G HA3 0.385 4.343 3.960 -0.004 0.000 0.284 13 G C 0.490 175.197 174.900 -0.321 0.000 1.177 13 G CA -0.456 44.240 45.100 -0.673 0.000 0.841 13 G HN 0.747 nan 8.290 nan 0.000 0.527 14 L N 1.446 122.733 121.223 0.107 0.000 2.079 14 L HA -0.034 4.303 4.340 -0.004 0.000 0.210 14 L C 2.394 179.467 176.870 0.337 0.000 1.081 14 L CA 1.979 57.017 54.840 0.329 0.000 0.752 14 L CB -0.722 41.627 42.059 0.483 0.000 0.896 14 L HN 0.860 nan 8.230 nan 0.000 0.433 15 W N -1.148 120.334 121.300 0.302 0.000 2.699 15 W HA 0.019 4.677 4.660 -0.004 0.000 0.249 15 W C 2.152 178.771 176.519 0.167 0.000 1.280 15 W CA 0.962 58.463 57.345 0.261 0.000 1.345 15 W CB -1.563 28.087 29.460 0.318 0.000 1.128 15 W HN 0.258 nan 8.180 nan 0.000 0.642 16 T N 0.048 114.439 114.554 -0.272 0.000 2.706 16 T HA -0.217 4.130 4.350 -0.004 0.000 0.255 16 T C 1.872 176.437 174.700 -0.226 0.000 1.048 16 T CA 2.364 64.246 62.100 -0.363 0.000 1.153 16 T CB -1.117 67.472 68.868 -0.464 0.000 0.865 16 T HN 0.313 nan 8.240 nan 0.000 0.414 17 V N 0.274 120.116 119.914 -0.120 0.000 2.548 17 V HA 0.299 4.416 4.120 -0.004 0.000 0.249 17 V C 2.766 178.812 176.094 -0.081 0.000 1.055 17 V CA 1.557 63.745 62.300 -0.185 0.000 1.065 17 V CB -1.687 29.976 31.823 -0.267 0.000 0.681 17 V HN 0.602 nan 8.190 nan 0.000 0.462 18 G N -0.972 107.885 108.800 0.094 0.000 2.598 18 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.215 18 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.215 18 G C 0.420 175.438 174.900 0.196 0.000 1.131 18 G CA -0.046 45.164 45.100 0.183 0.000 0.785 18 G HN 0.690 nan 8.290 nan 0.000 0.539 19 W N 1.761 123.055 121.300 -0.010 0.000 2.489 19 W HA 0.323 4.981 4.660 -0.004 0.000 0.327 19 W C 0.997 177.475 176.519 -0.068 0.000 1.436 19 W CA -0.044 57.294 57.345 -0.011 0.000 1.315 19 W CB 0.637 30.063 29.460 -0.057 0.000 1.373 19 W HN -0.158 nan 8.180 nan 0.000 0.557 20 T N 4.533 118.830 114.554 -0.428 0.000 3.100 20 T HA 0.163 4.510 4.350 -0.004 0.000 0.253 20 T C 1.370 175.536 174.700 -0.890 0.000 1.118 20 T CA 1.178 62.967 62.100 -0.518 0.000 1.058 20 T CB -0.426 68.328 68.868 -0.190 0.000 0.953 20 T HN 0.981 nan 8.240 nan 0.000 0.515 21 G N 0.842 108.488 108.800 -1.923 0.000 2.163 21 G HA2 -0.043 3.915 3.960 -0.004 0.000 0.213 21 G HA3 -0.043 3.915 3.960 -0.004 0.000 0.213 21 G C 0.155 174.567 174.900 -0.814 0.000 0.991 21 G CA -0.203 43.834 45.100 -1.772 0.000 0.653 21 G HN 0.780 nan 8.290 nan 0.000 0.518 22 A N 0.713 123.239 122.820 -0.490 0.000 2.362 22 A HA 0.627 4.944 4.320 -0.004 0.000 0.276 22 A C 0.493 178.192 177.584 0.192 0.000 1.153 22 A CA 0.680 52.666 52.037 -0.086 0.000 0.813 22 A CB 0.413 19.388 19.000 -0.042 0.000 1.081 22 A HN 0.817 nan 8.150 nan 0.000 0.507 23 D N 2.136 122.629 120.400 0.155 0.000 2.668 23 D HA 0.531 5.168 4.640 -0.004 0.000 0.249 23 D C -2.014 174.320 176.300 0.058 0.000 1.150 23 D CA -1.022 53.112 54.000 0.223 0.000 1.090 23 D CB -0.101 40.874 40.800 0.290 0.000 1.244 23 D HN 0.184 nan 8.370 nan 0.000 0.636 24 P HA 0.122 nan 4.420 nan 0.000 0.227 24 P C 0.553 177.518 177.300 -0.558 0.000 1.161 24 P CA 0.649 63.575 63.100 -0.290 0.000 0.788 24 P CB 0.024 31.539 31.700 -0.308 0.000 0.822 25 F N -0.035 119.900 119.950 -0.025 0.000 2.664 25 F HA 0.489 5.013 4.527 -0.004 0.000 0.303 25 F C 1.413 177.200 175.800 -0.023 0.000 1.092 25 F CA 0.099 58.082 58.000 -0.029 0.000 1.305 25 F CB 0.503 39.477 39.000 -0.043 0.000 1.054 25 F HN -0.049 nan 8.300 nan 0.000 0.565 26 G N -0.342 108.489 108.800 0.051 0.000 2.576 26 G HA2 0.477 4.434 3.960 -0.004 0.000 0.290 26 G HA3 0.477 4.434 3.960 -0.004 0.000 0.290 26 G C -1.266 173.622 174.900 -0.020 0.000 1.442 26 G CA -0.550 44.563 45.100 0.022 0.000 0.792 26 G HN -0.012 nan 8.290 nan 0.000 0.491 27 V N -1.224 118.668 119.914 -0.037 0.000 3.336 27 V HA 0.836 4.953 4.120 -0.004 0.000 0.304 27 V C 1.107 177.134 176.094 -0.111 0.000 1.073 27 V CA -0.206 62.056 62.300 -0.063 0.000 1.074 27 V CB 0.887 32.681 31.823 -0.049 0.000 1.161 27 V HN 1.960 nan 8.190 nan 0.000 0.460 28 A N 1.291 124.028 122.820 -0.138 0.000 2.483 28 A HA 0.484 4.802 4.320 -0.004 0.000 0.238 28 A C 1.130 178.605 177.584 -0.181 0.000 1.070 28 A CA 0.413 52.316 52.037 -0.224 0.000 0.770 28 A CB 0.102 18.983 19.000 -0.199 0.000 1.008 28 A HN 1.670 nan 8.150 nan 0.000 0.497 29 T N -0.697 113.710 114.554 -0.246 0.000 3.044 29 T HA 0.346 4.693 4.350 -0.004 0.000 0.260 29 T C 0.550 175.164 174.700 -0.144 0.000 1.019 29 T CA -0.073 61.927 62.100 -0.165 0.000 0.921 29 T CB -0.046 68.723 68.868 -0.166 0.000 1.053 29 T HN 0.635 nan 8.240 nan 0.000 0.533 30 R N 0.468 120.867 120.500 -0.167 0.000 2.795 30 R HA 0.706 5.044 4.340 -0.004 0.000 0.275 30 R C -0.440 175.878 176.300 0.031 0.000 0.981 30 R CA -0.765 55.289 56.100 -0.078 0.000 0.917 30 R CB 1.538 31.676 30.300 -0.270 0.000 1.202 30 R HN 0.249 nan 8.270 nan 0.000 0.469 31 K N 1.413 121.924 120.400 0.184 0.000 2.237 31 K HA 0.139 4.457 4.320 -0.004 0.000 0.270 31 K C -0.005 176.705 176.600 0.184 0.000 1.015 31 K CA -0.324 56.046 56.287 0.139 0.000 0.949 31 K CB -0.007 32.557 32.500 0.106 0.000 0.976 31 K HN 0.655 nan 8.250 nan 0.000 0.472 32 N N -0.156 118.608 118.700 0.108 0.000 2.292 32 N HA 0.165 4.903 4.740 -0.004 0.000 0.242 32 N C -0.291 175.310 175.510 0.152 0.000 1.243 32 N CA 0.033 53.155 53.050 0.120 0.000 0.851 32 N CB 0.308 38.842 38.487 0.078 0.000 1.093 32 N HN 0.601 nan 8.380 nan 0.000 0.450 33 L N 1.963 123.303 121.223 0.195 0.000 2.280 33 L HA 0.302 4.639 4.340 -0.004 0.000 0.287 33 L C -0.257 176.714 176.870 0.168 0.000 1.023 33 L CA -0.558 54.399 54.840 0.195 0.000 0.819 33 L CB 0.838 43.092 42.059 0.326 0.000 1.212 33 L HN 0.509 nan 8.230 nan 0.000 0.420 34 D N 7.019 127.495 120.400 0.128 0.000 2.455 34 D HA 0.046 4.684 4.640 -0.004 0.000 0.241 34 D C -1.783 174.628 176.300 0.184 0.000 1.138 34 D CA -1.009 53.071 54.000 0.133 0.000 0.877 34 D CB 1.761 42.618 40.800 0.095 0.000 1.187 34 D HN 0.469 nan 8.370 nan 0.000 0.451 35 P HA -0.152 nan 4.420 nan 0.000 0.215 35 P C 1.757 179.221 177.300 0.274 0.000 1.153 35 P CA 0.557 63.825 63.100 0.280 0.000 0.853 35 P CB 0.239 32.109 31.700 0.284 0.000 0.788 36 V N 0.861 120.900 119.914 0.207 0.000 2.332 36 V HA -0.227 3.890 4.120 -0.004 0.000 0.248 36 V C 2.777 178.971 176.094 0.166 0.000 1.055 36 V CA 2.078 64.454 62.300 0.127 0.000 1.038 36 V CB -1.263 30.643 31.823 0.139 0.000 0.651 36 V HN 0.186 nan 8.190 nan 0.000 0.450 37 E N -0.108 120.199 120.200 0.177 0.000 2.110 37 E HA -0.223 4.124 4.350 -0.004 0.000 0.193 37 E C 2.245 178.923 176.600 0.130 0.000 0.988 37 E CA 1.305 57.794 56.400 0.148 0.000 0.804 37 E CB -0.195 29.569 29.700 0.106 0.000 0.745 37 E HN 0.590 nan 8.360 nan 0.000 0.458 38 A N 0.334 123.282 122.820 0.213 0.000 1.873 38 A HA -0.132 4.186 4.320 -0.004 0.000 0.215 38 A C 2.380 180.053 177.584 0.148 0.000 1.186 38 A CA 1.402 53.622 52.037 0.305 0.000 0.616 38 A CB -0.606 18.611 19.000 0.362 0.000 0.823 38 A HN 0.213 nan 8.150 nan 0.000 0.442 39 V N -0.439 119.501 119.914 0.044 0.000 2.343 39 V HA -0.280 3.838 4.120 -0.004 0.000 0.247 39 V C 2.325 178.287 176.094 -0.221 0.000 1.051 39 V CA 2.432 64.659 62.300 -0.122 0.000 1.036 39 V CB -1.151 30.491 31.823 -0.302 0.000 0.654 39 V HN 0.723 nan 8.190 nan 0.000 0.451 40 H N -0.191 118.830 119.070 -0.082 0.000 2.299 40 H HA -0.133 4.420 4.556 -0.004 0.000 0.302 40 H C 2.364 177.585 175.328 -0.178 0.000 1.078 40 H CA 1.890 57.867 56.048 -0.119 0.000 1.323 40 H CB -0.052 29.637 29.762 -0.121 0.000 1.381 40 H HN 0.194 nan 8.280 nan 0.000 0.498 41 K N 0.770 121.058 120.400 -0.186 0.000 2.009 41 K HA -0.124 4.194 4.320 -0.004 0.000 0.210 41 K C 2.044 178.481 176.600 -0.272 0.000 1.049 41 K CA 1.111 57.118 56.287 -0.467 0.000 0.929 41 K CB -0.497 31.258 32.500 -1.243 0.000 0.714 41 K HN 0.166 nan 8.250 nan 0.000 0.440 42 L N -0.250 120.900 121.223 -0.121 0.000 2.013 42 L HA -0.261 4.077 4.340 -0.004 0.000 0.212 42 L C 2.429 179.296 176.870 -0.006 0.000 1.073 42 L CA 1.564 56.385 54.840 -0.032 0.000 0.753 42 L CB -0.723 41.369 42.059 0.054 0.000 0.890 42 L HN 0.281 nan 8.230 nan 0.000 0.432 43 A N 0.043 122.851 122.820 -0.020 0.000 1.908 43 A HA -0.253 4.065 4.320 -0.004 0.000 0.218 43 A C 2.136 179.724 177.584 0.007 0.000 1.181 43 A CA 2.016 54.052 52.037 -0.002 0.000 0.627 43 A CB -0.543 18.433 19.000 -0.041 0.000 0.818 43 A HN 0.512 nan 8.150 nan 0.000 0.445 44 E N -0.172 120.014 120.200 -0.023 0.000 2.150 44 E HA -0.096 4.251 4.350 -0.004 0.000 0.193 44 E C 1.747 178.342 176.600 -0.009 0.000 0.985 44 E CA 0.995 57.380 56.400 -0.024 0.000 0.814 44 E CB -0.275 29.388 29.700 -0.063 0.000 0.752 44 E HN 0.637 nan 8.360 nan 0.000 0.466 45 L N -0.718 120.499 121.223 -0.011 0.000 2.376 45 L HA 0.032 4.369 4.340 -0.004 0.000 0.219 45 L C 1.586 178.514 176.870 0.096 0.000 1.133 45 L CA 0.762 55.620 54.840 0.030 0.000 0.816 45 L CB -0.031 42.035 42.059 0.011 0.000 0.933 45 L HN 0.400 nan 8.230 nan 0.000 0.449 46 G N -1.015 107.856 108.800 0.119 0.000 2.205 46 G HA2 -0.157 3.800 3.960 -0.004 0.000 0.180 46 G HA3 -0.157 3.800 3.960 -0.004 0.000 0.180 46 G C 0.385 175.440 174.900 0.258 0.000 1.004 46 G CA -0.217 44.987 45.100 0.173 0.000 0.670 46 G HN 0.422 nan 8.290 nan 0.000 0.496 47 A N -0.439 122.554 122.820 0.288 0.000 2.466 47 A HA 0.553 4.870 4.320 -0.004 0.000 0.238 47 A C 0.689 178.467 177.584 0.323 0.000 1.074 47 A CA 1.204 53.486 52.037 0.407 0.000 0.774 47 A CB 0.337 19.593 19.000 0.427 0.000 1.015 47 A HN 1.316 nan 8.150 nan 0.000 0.498 48 Y N 0.986 121.418 120.300 0.219 0.000 2.441 48 Y HA 0.436 4.983 4.550 -0.004 0.000 0.288 48 Y C 0.965 176.951 175.900 0.143 0.000 1.118 48 Y CA 0.863 59.054 58.100 0.153 0.000 1.215 48 Y CB 0.071 38.627 38.460 0.160 0.000 1.118 48 Y HN 0.838 nan 8.280 nan 0.000 0.547 49 G N 0.238 109.107 108.800 0.115 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 -2.196 172.835 174.900 0.218 0.000 1.426 49 G CA -0.575 44.545 45.100 0.034 0.000 0.794 49 G HN 0.188 nan 8.290 nan 0.000 0.483 50 I N 0.166 120.868 120.570 0.221 0.000 2.730 50 I HA 0.793 4.961 4.170 -0.004 0.000 0.298 50 I C -0.133 176.179 176.117 0.325 0.000 1.089 50 I CA -0.689 60.807 61.300 0.326 0.000 1.041 50 I CB 2.545 40.758 38.000 0.355 0.000 1.235 50 I HN 0.842 nan 8.210 nan 0.000 0.423 51 T N 2.781 117.532 114.554 0.328 0.000 2.916 51 T HA 0.807 5.155 4.350 -0.004 0.000 0.292 51 T C -0.808 174.118 174.700 0.377 0.000 1.064 51 T CA -0.537 61.673 62.100 0.183 0.000 1.011 51 T CB 1.870 70.778 68.868 0.067 0.000 1.152 51 T HN 0.585 nan 8.240 nan 0.000 0.510 52 F N -1.822 118.345 119.950 0.363 0.000 2.741 52 F HA 0.722 5.247 4.527 -0.004 0.000 0.313 52 F C -1.274 174.626 175.800 0.166 0.000 1.153 52 F CA -1.530 56.743 58.000 0.455 0.000 0.931 52 F CB 0.600 39.745 39.000 0.242 0.000 1.335 52 F HN 0.694 nan 8.300 nan 0.000 0.460 53 H N 0.980 120.262 119.070 0.354 0.000 2.458 53 H HA 0.248 4.801 4.556 -0.004 0.000 0.330 53 H C 0.439 175.945 175.328 0.298 0.000 1.111 53 H CA -0.001 56.099 56.048 0.086 0.000 1.245 53 H CB 1.227 30.947 29.762 -0.071 0.000 1.456 53 H HN 0.697 nan 8.280 nan 0.000 0.488 54 D N 2.227 122.830 120.400 0.338 0.000 2.204 54 D HA -0.307 4.330 4.640 -0.004 0.000 0.189 54 D C 0.503 176.919 176.300 0.193 0.000 1.006 54 D CA 1.925 56.093 54.000 0.281 0.000 0.855 54 D CB -0.507 40.406 40.800 0.188 0.000 0.946 54 D HN 0.680 nan 8.370 nan 0.000 0.448 55 N N 0.279 119.076 118.700 0.162 0.000 2.571 55 N HA -0.041 4.697 4.740 -0.004 0.000 0.189 55 N C 0.801 176.388 175.510 0.130 0.000 1.154 55 N CA 0.508 53.639 53.050 0.135 0.000 0.907 55 N CB 0.162 38.742 38.487 0.155 0.000 0.977 55 N HN 0.243 nan 8.380 nan 0.000 0.449 56 D N 0.481 120.995 120.400 0.189 0.000 2.137 56 D HA -0.070 4.567 4.640 -0.004 0.000 0.202 56 D C 1.776 178.123 176.300 0.079 0.000 0.970 56 D CA 0.710 54.847 54.000 0.228 0.000 0.837 56 D CB 0.067 41.124 40.800 0.428 0.000 0.981 56 D HN 0.183 nan 8.370 nan 0.000 0.475 57 L N 0.096 121.284 121.223 -0.059 0.000 2.200 57 L HA 0.231 4.569 4.340 -0.004 0.000 0.200 57 L C 0.450 177.241 176.870 -0.131 0.000 1.072 57 L CA 0.848 55.529 54.840 -0.265 0.000 0.787 57 L CB 0.223 41.819 42.059 -0.772 0.000 0.957 57 L HN -0.172 nan 8.230 nan 0.000 0.459 58 I N 1.049 121.578 120.570 -0.069 0.000 2.355 58 I HA 0.317 4.485 4.170 -0.004 0.000 0.288 58 I C -2.156 173.990 176.117 0.048 0.000 0.999 58 I CA -2.099 59.191 61.300 -0.017 0.000 1.163 58 I CB 1.187 39.172 38.000 -0.024 0.000 1.316 58 I HN -0.010 nan 8.210 nan 0.000 0.454 59 P HA -0.065 nan 4.420 nan 0.000 0.267 59 P C 0.518 177.922 177.300 0.174 0.000 1.201 59 P CA 0.063 63.235 63.100 0.120 0.000 0.775 59 P CB 0.543 32.301 31.700 0.097 0.000 0.854 60 F N 1.535 121.524 119.950 0.065 0.000 2.216 60 F HA -0.195 4.330 4.527 -0.004 0.000 0.300 60 F C 1.829 177.672 175.800 0.071 0.000 1.085 60 F CA 1.738 59.790 58.000 0.087 0.000 1.326 60 F CB 0.003 39.083 39.000 0.134 0.000 1.027 60 F HN 0.292 nan 8.300 nan 0.000 0.497 61 D N 0.508 121.065 120.400 0.261 0.000 2.271 61 D HA 0.043 4.681 4.640 -0.004 0.000 0.206 61 D C 0.862 177.204 176.300 0.069 0.000 0.967 61 D CA 0.644 54.739 54.000 0.159 0.000 0.867 61 D CB -0.193 40.715 40.800 0.179 0.000 0.960 61 D HN 0.179 nan 8.370 nan 0.000 0.509 62 A N 1.091 123.945 122.820 0.057 0.000 2.624 62 A HA 0.132 4.450 4.320 -0.004 0.000 0.231 62 A C 0.943 178.530 177.584 0.004 0.000 1.034 62 A CA 0.868 52.921 52.037 0.027 0.000 0.754 62 A CB -0.193 18.818 19.000 0.019 0.000 0.953 62 A HN 0.386 nan 8.150 nan 0.000 0.509 63 T N -0.729 113.828 114.554 0.006 0.000 2.824 63 T HA 0.577 4.924 4.350 -0.004 0.000 0.277 63 T C 1.402 176.096 174.700 -0.009 0.000 0.975 63 T CA 0.489 62.587 62.100 -0.004 0.000 0.966 63 T CB 0.772 69.641 68.868 0.003 0.000 1.054 63 T HN 1.105 nan 8.240 nan 0.000 0.533 64 E N 0.199 120.392 120.200 -0.012 0.000 2.077 64 E HA -0.000 4.347 4.350 -0.004 0.000 0.193 64 E C 2.475 179.074 176.600 -0.001 0.000 0.989 64 E CA 1.877 58.270 56.400 -0.011 0.000 0.800 64 E CB -1.366 28.327 29.700 -0.012 0.000 0.746 64 E HN 0.945 nan 8.360 nan 0.000 0.452 65 A N 0.761 123.582 122.820 0.003 0.000 1.877 65 A HA -0.206 4.112 4.320 -0.004 0.000 0.216 65 A C 2.227 179.816 177.584 0.010 0.000 1.186 65 A CA 1.892 53.933 52.037 0.008 0.000 0.620 65 A CB -0.369 18.636 19.000 0.008 0.000 0.822 65 A HN 0.577 nan 8.150 nan 0.000 0.443 66 E N -0.892 119.313 120.200 0.009 0.000 2.077 66 E HA -0.199 4.148 4.350 -0.004 0.000 0.193 66 E C 2.297 178.902 176.600 0.008 0.000 0.989 66 E CA 1.233 57.640 56.400 0.011 0.000 0.800 66 E CB -0.179 29.529 29.700 0.013 0.000 0.746 66 E HN 0.617 nan 8.360 nan 0.000 0.452 67 R N 0.940 121.440 120.500 0.001 0.000 2.083 67 R HA -0.198 4.139 4.340 -0.004 0.000 0.237 67 R C 1.802 178.105 176.300 0.005 0.000 1.137 67 R CA 1.556 57.654 56.100 -0.004 0.000 0.951 67 R CB 0.031 30.324 30.300 -0.011 0.000 0.851 67 R HN 0.044 nan 8.270 nan 0.000 0.434 68 E N 0.660 120.867 120.200 0.011 0.000 2.152 68 E HA -0.159 4.188 4.350 -0.004 0.000 0.192 68 E C 1.692 178.308 176.600 0.026 0.000 0.983 68 E CA 0.884 57.297 56.400 0.021 0.000 0.818 68 E CB -0.113 29.599 29.700 0.020 0.000 0.758 68 E HN 0.397 nan 8.360 nan 0.000 0.467 69 K N 0.774 121.188 120.400 0.023 0.000 1.973 69 K HA -0.101 4.216 4.320 -0.004 0.000 0.212 69 K C 2.258 178.881 176.600 0.037 0.000 1.047 69 K CA 1.167 57.472 56.287 0.029 0.000 0.937 69 K CB -0.212 32.303 32.500 0.025 0.000 0.721 69 K HN -0.012 nan 8.250 nan 0.000 0.440 70 I N 1.508 122.095 120.570 0.028 0.000 2.113 70 I HA -0.355 3.813 4.170 -0.004 0.000 0.242 70 I C 2.321 178.470 176.117 0.052 0.000 1.064 70 I CA 1.422 62.739 61.300 0.028 0.000 1.320 70 I CB -0.390 37.601 38.000 -0.014 0.000 1.028 70 I HN 0.203 nan 8.210 nan 0.000 0.406 71 L N 0.489 121.735 121.223 0.038 0.000 2.127 71 L HA -0.164 4.173 4.340 -0.004 0.000 0.211 71 L C 2.637 179.579 176.870 0.119 0.000 1.089 71 L CA 1.469 56.358 54.840 0.081 0.000 0.757 71 L CB -1.067 41.025 42.059 0.054 0.000 0.899 71 L HN 0.385 nan 8.230 nan 0.000 0.434 72 G N -0.428 108.422 108.800 0.083 0.000 2.404 72 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.215 72 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.215 72 G C 1.128 176.070 174.900 0.071 0.000 1.174 72 G CA 0.744 45.884 45.100 0.067 0.000 0.780 72 G HN 0.290 nan 8.290 nan 0.000 0.537 73 D N 0.000 120.451 120.400 0.083 0.000 2.144 73 D HA -0.070 4.567 4.640 -0.004 0.000 0.200 73 D C 1.952 178.306 176.300 0.089 0.000 0.978 73 D CA 0.369 54.417 54.000 0.081 0.000 0.833 73 D CB -0.336 40.518 40.800 0.090 0.000 0.961 73 D HN 0.266 nan 8.370 nan 0.000 0.470 74 F N 1.755 121.696 119.950 -0.015 0.000 2.051 74 F HA -0.164 4.360 4.527 -0.004 0.000 0.296 74 F C 1.968 177.755 175.800 -0.021 0.000 1.122 74 F CA 1.474 59.453 58.000 -0.035 0.000 1.201 74 F CB -0.472 38.479 39.000 -0.082 0.000 0.978 74 F HN -0.137 nan 8.300 nan 0.000 0.472 75 N N -0.399 118.358 118.700 0.095 0.000 2.149 75 N HA -0.252 4.486 4.740 -0.004 0.000 0.188 75 N C 1.749 177.223 175.510 -0.061 0.000 1.019 75 N CA 1.269 54.324 53.050 0.007 0.000 0.857 75 N CB -0.269 38.262 38.487 0.073 0.000 0.997 75 N HN 0.277 nan 8.380 nan 0.000 0.426 76 Q N 0.765 120.542 119.800 -0.039 0.000 2.084 76 Q HA -0.002 4.335 4.340 -0.004 0.000 0.202 76 Q C 1.916 177.866 176.000 -0.083 0.000 0.978 76 Q CA 1.760 57.541 55.803 -0.036 0.000 0.844 76 Q CB -0.438 28.300 28.738 0.000 0.000 0.898 76 Q HN 0.395 nan 8.270 nan 0.000 0.426 77 A N 0.190 122.918 122.820 -0.154 0.000 1.883 77 A HA -0.178 4.139 4.320 -0.004 0.000 0.217 77 A C 2.112 179.490 177.584 -0.344 0.000 1.186 77 A CA 1.631 53.503 52.037 -0.275 0.000 0.624 77 A CB -0.925 17.852 19.000 -0.372 0.000 0.822 77 A HN 0.455 nan 8.150 nan 0.000 0.444 78 L N -0.507 120.491 121.223 -0.374 0.000 1.990 78 L HA -0.258 4.079 4.340 -0.004 0.000 0.213 78 L C 3.186 179.953 176.870 -0.171 0.000 1.072 78 L CA 2.314 56.978 54.840 -0.292 0.000 0.755 78 L CB -1.013 40.889 42.059 -0.261 0.000 0.889 78 L HN 0.529 nan 8.230 nan 0.000 0.432 79 K N 0.251 120.578 120.400 -0.123 0.000 2.001 79 K HA -0.261 4.056 4.320 -0.004 0.000 0.214 79 K C 1.740 178.305 176.600 -0.057 0.000 1.050 79 K CA 2.252 58.498 56.287 -0.069 0.000 0.934 79 K CB -1.424 31.050 32.500 -0.043 0.000 0.718 79 K HN 0.368 nan 8.250 nan 0.000 0.443 80 D N 0.143 120.512 120.400 -0.051 0.000 2.133 80 D HA -0.151 4.487 4.640 -0.004 0.000 0.195 80 D C 2.196 178.484 176.300 -0.019 0.000 0.997 80 D CA 2.642 56.640 54.000 -0.004 0.000 0.840 80 D CB -0.498 40.348 40.800 0.077 0.000 0.947 80 D HN 0.725 nan 8.370 nan 0.000 0.452 81 T N -4.287 110.216 114.554 -0.085 0.000 3.044 81 T HA 0.319 4.666 4.350 -0.004 0.000 0.255 81 T C 1.787 176.445 174.700 -0.070 0.000 1.073 81 T CA 1.018 63.068 62.100 -0.083 0.000 1.125 81 T CB 0.518 69.275 68.868 -0.184 0.000 0.908 81 T HN 0.257 nan 8.240 nan 0.000 0.480 82 G N 1.307 110.057 108.800 -0.084 0.000 2.175 82 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.244 82 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.244 82 G C 0.006 174.837 174.900 -0.113 0.000 0.982 82 G CA 0.029 45.084 45.100 -0.075 0.000 0.641 82 G HN 0.631 nan 8.290 nan 0.000 0.527 83 L N 1.094 122.238 121.223 -0.131 0.000 2.485 83 L HA 0.265 4.602 4.340 -0.004 0.000 0.275 83 L C 1.011 177.783 176.870 -0.165 0.000 1.207 83 L CA 0.093 54.842 54.840 -0.152 0.000 0.855 83 L CB 0.371 42.366 42.059 -0.106 0.000 1.114 83 L HN 0.080 nan 8.230 nan 0.000 0.485 84 K N 2.243 122.491 120.400 -0.252 0.000 2.148 84 K HA 0.524 4.841 4.320 -0.004 0.000 0.239 84 K C -0.662 175.907 176.600 -0.052 0.000 1.018 84 K CA -0.687 55.484 56.287 -0.192 0.000 0.923 84 K CB 1.706 34.013 32.500 -0.323 0.000 1.117 84 K HN 0.245 nan 8.250 nan 0.000 0.477 85 V N 2.941 122.871 119.914 0.026 0.000 2.383 85 V HA 0.124 4.242 4.120 -0.004 0.000 0.264 85 V C -2.024 174.098 176.094 0.047 0.000 1.001 85 V CA -1.118 61.248 62.300 0.109 0.000 0.828 85 V CB 1.123 33.089 31.823 0.240 0.000 1.069 85 V HN 0.563 nan 8.190 nan 0.000 0.451 86 P HA 0.043 nan 4.420 nan 0.000 0.222 86 P C 0.367 177.675 177.300 0.013 0.000 1.153 86 P CA 0.894 64.029 63.100 0.058 0.000 0.798 86 P CB 0.471 32.252 31.700 0.136 0.000 0.796 87 M N -0.311 119.256 119.600 -0.055 0.000 2.484 87 M HA 0.403 4.881 4.480 -0.004 0.000 0.289 87 M C -2.066 174.053 176.300 -0.302 0.000 1.206 87 M CA -0.943 54.242 55.300 -0.191 0.000 0.892 87 M CB 2.557 34.946 32.600 -0.350 0.000 1.712 87 M HN -0.406 nan 8.290 nan 0.000 0.462 88 V N 2.072 121.776 119.914 -0.351 0.000 2.876 88 V HA 0.824 4.941 4.120 -0.004 0.000 0.312 88 V C -0.368 175.353 176.094 -0.623 0.000 1.085 88 V CA -0.423 61.565 62.300 -0.520 0.000 0.945 88 V CB 2.213 33.799 31.823 -0.396 0.000 1.017 88 V HN 0.997 nan 8.190 nan 0.000 0.428 89 T N 1.483 115.675 114.554 -0.604 0.000 2.841 89 T HA 0.626 4.973 4.350 -0.004 0.000 0.296 89 T C -0.804 173.695 174.700 -0.334 0.000 1.166 89 T CA -0.227 61.461 62.100 -0.686 0.000 1.007 89 T CB 2.120 70.628 68.868 -0.599 0.000 1.253 89 T HN 0.753 nan 8.240 nan 0.000 0.511 90 T N 3.022 117.448 114.554 -0.214 0.000 2.888 90 T HA 0.467 4.814 4.350 -0.004 0.000 0.284 90 T C -0.328 174.384 174.700 0.020 0.000 1.017 90 T CA -0.793 61.294 62.100 -0.021 0.000 1.022 90 T CB 1.041 69.912 68.868 0.006 0.000 1.013 90 T HN 0.540 nan 8.240 nan 0.000 0.465 91 N N 2.570 121.216 118.700 -0.090 0.000 2.420 91 N HA 0.205 4.942 4.740 -0.004 0.000 0.249 91 N C -0.479 174.701 175.510 -0.550 0.000 1.033 91 N CA -0.316 52.440 53.050 -0.490 0.000 0.944 91 N CB 0.218 38.364 38.487 -0.570 0.000 1.113 91 N HN 0.571 nan 8.380 nan 0.000 0.502 92 L N 4.542 125.389 121.223 -0.627 0.000 3.218 92 L HA 0.280 4.617 4.340 -0.004 0.000 0.279 92 L C 0.012 176.600 176.870 -0.471 0.000 1.287 92 L CA -0.152 54.119 54.840 -0.948 0.000 1.024 92 L CB -0.258 41.283 42.059 -0.863 0.000 1.409 92 L HN 0.500 nan 8.230 nan 0.000 0.580 93 F N -5.179 114.701 119.950 -0.117 0.000 2.897 93 F HA 0.260 4.784 4.527 -0.004 0.000 0.364 93 F C 1.665 177.532 175.800 0.111 0.000 0.940 93 F CA -0.182 57.814 58.000 -0.007 0.000 1.106 93 F CB -0.254 38.685 39.000 -0.102 0.000 1.034 93 F HN -0.125 nan 8.300 nan 0.000 0.583 94 S N -0.765 114.827 115.700 -0.180 0.000 2.421 94 S HA -0.020 4.448 4.470 -0.004 0.000 0.224 94 S C 0.534 175.135 174.600 0.001 0.000 1.035 94 S CA 0.507 58.708 58.200 0.002 0.000 0.953 94 S CB -0.657 62.495 63.200 -0.081 0.000 0.810 94 S HN 0.521 nan 8.310 nan 0.000 0.497 95 H N 3.436 122.445 119.070 -0.102 0.000 2.928 95 H HA 0.127 4.680 4.556 -0.004 0.000 0.338 95 H C -1.926 173.290 175.328 -0.185 0.000 1.047 95 H CA -1.184 54.695 56.048 -0.282 0.000 1.435 95 H CB 0.735 30.119 29.762 -0.630 0.000 1.428 95 H HN -0.101 nan 8.280 nan 0.000 0.590 96 P HA -0.245 nan 4.420 nan 0.000 0.218 96 P C 1.556 178.836 177.300 -0.033 0.000 1.146 96 P CA 0.897 63.908 63.100 -0.148 0.000 0.820 96 P CB 0.129 31.683 31.700 -0.244 0.000 0.778 97 V N -1.415 118.519 119.914 0.033 0.000 2.392 97 V HA -0.206 3.912 4.120 -0.004 0.000 0.249 97 V C 1.313 177.300 176.094 -0.178 0.000 1.059 97 V CA 1.710 63.916 62.300 -0.157 0.000 1.051 97 V CB -0.975 30.585 31.823 -0.438 0.000 0.658 97 V HN -0.034 nan 8.190 nan 0.000 0.455 98 F N 1.308 121.331 119.950 0.122 0.000 2.676 98 F HA 0.203 4.728 4.527 -0.004 0.000 0.300 98 F C 1.944 177.766 175.800 0.037 0.000 1.160 98 F CA 0.033 58.080 58.000 0.078 0.000 1.401 98 F CB -0.868 38.169 39.000 0.061 0.000 1.037 98 F HN 0.320 nan 8.300 nan 0.000 0.522 99 K N -0.543 119.937 120.400 0.133 0.000 2.280 99 K HA -0.188 4.129 4.320 -0.004 0.000 0.202 99 K C 0.803 177.436 176.600 0.055 0.000 1.047 99 K CA 1.924 58.254 56.287 0.072 0.000 0.942 99 K CB -0.101 32.418 32.500 0.032 0.000 0.739 99 K HN 0.165 nan 8.250 nan 0.000 0.457 100 D N 0.188 120.634 120.400 0.077 0.000 2.431 100 D HA 0.199 4.836 4.640 -0.004 0.000 0.213 100 D C 0.047 176.388 176.300 0.068 0.000 1.130 100 D CA 0.645 54.679 54.000 0.058 0.000 0.834 100 D CB 1.006 41.847 40.800 0.069 0.000 0.985 100 D HN 0.462 nan 8.370 nan 0.000 0.504 101 G N -1.802 107.057 108.800 0.099 0.000 2.408 101 G HA2 0.255 4.212 3.960 -0.004 0.000 0.682 101 G HA3 0.255 4.212 3.960 -0.004 0.000 0.682 101 G C 0.473 175.492 174.900 0.197 0.000 1.303 101 G CA -0.341 44.805 45.100 0.077 0.000 0.966 101 G HN 0.287 nan 8.290 nan 0.000 0.560 102 G N -1.235 107.615 108.800 0.083 0.000 2.543 102 G HA2 0.451 4.408 3.960 -0.004 0.000 0.221 102 G HA3 0.451 4.408 3.960 -0.004 0.000 0.221 102 G C 1.386 176.438 174.900 0.253 0.000 1.902 102 G CA 1.026 46.184 45.100 0.096 0.000 0.838 102 G HN 0.540 nan 8.290 nan 0.000 0.650 103 F N 2.189 122.157 119.950 0.030 0.000 2.192 103 F HA -0.023 4.502 4.527 -0.004 0.000 0.301 103 F C 2.795 178.638 175.800 0.072 0.000 1.079 103 F CA 1.485 59.515 58.000 0.049 0.000 1.303 103 F CB -0.990 38.031 39.000 0.035 0.000 1.024 103 F HN 0.296 nan 8.300 nan 0.000 0.494 104 T N -4.031 110.685 114.554 0.270 0.000 3.215 104 T HA 0.212 4.559 4.350 -0.004 0.000 0.271 104 T C 0.593 175.409 174.700 0.193 0.000 1.012 104 T CA -0.135 62.098 62.100 0.220 0.000 0.899 104 T CB -0.325 68.712 68.868 0.283 0.000 1.089 104 T HN -0.003 nan 8.240 nan 0.000 0.552 105 S N 1.398 117.210 115.700 0.186 0.000 2.558 105 S HA 0.104 4.572 4.470 -0.004 0.000 0.288 105 S C 1.330 176.011 174.600 0.135 0.000 1.318 105 S CA -0.451 57.846 58.200 0.163 0.000 1.056 105 S CB 0.160 63.473 63.200 0.188 0.000 0.853 105 S HN 0.453 nan 8.310 nan 0.000 0.505 106 N N 2.484 121.252 118.700 0.114 0.000 2.244 106 N HA -0.059 4.678 4.740 -0.004 0.000 0.183 106 N C 0.265 175.824 175.510 0.082 0.000 1.016 106 N CA 0.627 53.733 53.050 0.093 0.000 0.866 106 N CB -0.302 38.233 38.487 0.081 0.000 0.980 106 N HN 0.688 nan 8.380 nan 0.000 0.430 107 D N 0.863 121.314 120.400 0.084 0.000 2.358 107 D HA -0.017 4.621 4.640 -0.004 0.000 0.258 107 D C 1.103 177.457 176.300 0.091 0.000 1.223 107 D CA -0.039 54.006 54.000 0.075 0.000 0.886 107 D CB 0.936 41.776 40.800 0.067 0.000 1.120 107 D HN 0.087 nan 8.370 nan 0.000 0.482 108 R N 2.404 122.949 120.500 0.075 0.000 2.120 108 R HA -0.154 4.184 4.340 -0.004 0.000 0.234 108 R C 2.075 178.429 176.300 0.091 0.000 1.123 108 R CA 1.699 57.845 56.100 0.076 0.000 0.975 108 R CB 0.029 30.362 30.300 0.054 0.000 0.866 108 R HN 0.483 nan 8.270 nan 0.000 0.446 109 S N -0.049 115.701 115.700 0.083 0.000 2.428 109 S HA -0.061 4.406 4.470 -0.004 0.000 0.230 109 S C 1.947 176.636 174.600 0.148 0.000 1.014 109 S CA 0.859 59.115 58.200 0.092 0.000 0.957 109 S CB -0.271 62.962 63.200 0.054 0.000 0.784 109 S HN 0.386 nan 8.310 nan 0.000 0.499 110 I N 1.242 121.906 120.570 0.158 0.000 2.406 110 I HA -0.052 4.115 4.170 -0.004 0.000 0.249 110 I C 2.997 179.306 176.117 0.321 0.000 1.122 110 I CA 0.704 62.151 61.300 0.244 0.000 1.431 110 I CB -0.340 37.772 38.000 0.188 0.000 1.087 110 I HN 0.230 nan 8.210 nan 0.000 0.424 111 R N 1.028 121.667 120.500 0.232 0.000 2.083 111 R HA -0.143 4.194 4.340 -0.004 0.000 0.237 111 R C 2.480 178.904 176.300 0.206 0.000 1.137 111 R CA 1.430 57.663 56.100 0.222 0.000 0.951 111 R CB -0.368 30.023 30.300 0.152 0.000 0.851 111 R HN 0.394 nan 8.270 nan 0.000 0.434 112 R N -0.261 120.341 120.500 0.170 0.000 2.081 112 R HA -0.139 4.198 4.340 -0.004 0.000 0.235 112 R C 2.220 178.631 176.300 0.185 0.000 1.131 112 R CA 1.479 57.661 56.100 0.137 0.000 0.960 112 R CB -0.534 29.834 30.300 0.113 0.000 0.856 112 R HN 0.176 nan 8.270 nan 0.000 0.436 113 F N 1.841 121.869 119.950 0.130 0.000 2.069 113 F HA -0.199 4.325 4.527 -0.004 0.000 0.298 113 F C 2.370 178.321 175.800 0.251 0.000 1.113 113 F CA 1.502 59.594 58.000 0.153 0.000 1.214 113 F CB -0.602 38.465 39.000 0.111 0.000 0.978 113 F HN -0.002 nan 8.300 nan 0.000 0.474 114 A N 0.312 123.261 122.820 0.214 0.000 1.908 114 A HA -0.194 4.124 4.320 -0.004 0.000 0.218 114 A C 2.134 179.792 177.584 0.123 0.000 1.181 114 A CA 1.865 53.982 52.037 0.133 0.000 0.627 114 A CB -1.331 17.852 19.000 0.306 0.000 0.818 114 A HN 0.527 nan 8.150 nan 0.000 0.445 115 L N -0.317 121.037 121.223 0.218 0.000 2.027 115 L HA -0.018 4.319 4.340 -0.004 0.000 0.206 115 L C 2.673 179.544 176.870 0.003 0.000 1.074 115 L CA 2.206 57.147 54.840 0.169 0.000 0.745 115 L CB -0.964 41.090 42.059 -0.009 0.000 0.898 115 L HN 0.338 nan 8.230 nan 0.000 0.433 116 A N -0.696 122.092 122.820 -0.054 0.000 1.902 116 A HA -0.269 4.048 4.320 -0.004 0.000 0.217 116 A C 2.462 180.000 177.584 -0.076 0.000 1.181 116 A CA 1.976 53.954 52.037 -0.099 0.000 0.623 116 A CB -0.628 18.372 19.000 -0.001 0.000 0.818 116 A HN 0.492 nan 8.150 nan 0.000 0.443 117 K N -0.463 119.835 120.400 -0.170 0.000 2.097 117 K HA -0.091 4.226 4.320 -0.004 0.000 0.206 117 K C 1.818 178.416 176.600 -0.003 0.000 1.049 117 K CA 1.509 57.713 56.287 -0.139 0.000 0.933 117 K CB -0.212 32.098 32.500 -0.316 0.000 0.717 117 K HN 0.274 nan 8.250 nan 0.000 0.442 118 V N 1.499 121.424 119.914 0.018 0.000 2.323 118 V HA -0.230 3.888 4.120 -0.004 0.000 0.244 118 V C 2.228 178.299 176.094 -0.038 0.000 1.041 118 V CA 1.428 63.794 62.300 0.109 0.000 1.025 118 V CB -0.297 31.674 31.823 0.248 0.000 0.656 118 V HN 0.310 nan 8.190 nan 0.000 0.451 119 L N -0.664 120.453 121.223 -0.176 0.000 2.012 119 L HA -0.247 4.091 4.340 -0.004 0.000 0.210 119 L C 2.517 179.201 176.870 -0.310 0.000 1.073 119 L CA 2.124 56.716 54.840 -0.414 0.000 0.748 119 L CB -0.886 40.794 42.059 -0.632 0.000 0.891 119 L HN 0.423 nan 8.230 nan 0.000 0.431 120 H N -1.160 117.855 119.070 -0.092 0.000 2.387 120 H HA -0.160 4.394 4.556 -0.004 0.000 0.299 120 H C 2.147 177.500 175.328 0.042 0.000 1.090 120 H CA 1.527 57.568 56.048 -0.013 0.000 1.332 120 H CB 0.010 29.758 29.762 -0.024 0.000 1.386 120 H HN 0.257 nan 8.280 nan 0.000 0.516 121 N N 0.493 119.299 118.700 0.176 0.000 2.244 121 N HA -0.088 4.649 4.740 -0.004 0.000 0.183 121 N C 1.577 177.196 175.510 0.181 0.000 1.016 121 N CA 0.717 53.908 53.050 0.235 0.000 0.866 121 N CB -0.070 38.609 38.487 0.321 0.000 0.980 121 N HN 0.329 nan 8.380 nan 0.000 0.430 122 I N 0.293 120.825 120.570 -0.065 0.000 2.226 122 I HA -0.240 3.928 4.170 -0.004 0.000 0.245 122 I C 1.375 177.484 176.117 -0.013 0.000 1.100 122 I CA 1.030 62.212 61.300 -0.197 0.000 1.374 122 I CB -0.249 37.650 38.000 -0.168 0.000 1.057 122 I HN 0.121 nan 8.210 nan 0.000 0.413 123 D N 0.772 121.247 120.400 0.126 0.000 2.097 123 D HA -0.173 4.465 4.640 -0.004 0.000 0.195 123 D C 2.041 178.333 176.300 -0.014 0.000 0.989 123 D CA 1.120 55.168 54.000 0.080 0.000 0.827 123 D CB -0.407 40.529 40.800 0.227 0.000 0.966 123 D HN 0.169 nan 8.370 nan 0.000 0.456 124 L N 1.057 122.326 121.223 0.077 0.000 2.079 124 L HA -0.110 4.228 4.340 -0.004 0.000 0.210 124 L C 2.120 179.036 176.870 0.078 0.000 1.081 124 L CA 1.751 56.653 54.840 0.103 0.000 0.752 124 L CB -0.777 41.385 42.059 0.170 0.000 0.896 124 L HN -0.025 nan 8.230 nan 0.000 0.433 125 A N -0.293 122.567 122.820 0.067 0.000 1.865 125 A HA -0.183 4.134 4.320 -0.004 0.000 0.217 125 A C 2.490 180.036 177.584 -0.063 0.000 1.191 125 A CA 2.324 54.394 52.037 0.054 0.000 0.623 125 A CB -1.387 17.729 19.000 0.194 0.000 0.826 125 A HN 0.603 nan 8.150 nan 0.000 0.444 126 A N -0.543 122.122 122.820 -0.259 0.000 1.859 126 A HA -0.263 4.055 4.320 -0.004 0.000 0.217 126 A C 2.063 179.515 177.584 -0.220 0.000 1.198 126 A CA 2.064 53.836 52.037 -0.441 0.000 0.629 126 A CB -0.828 17.388 19.000 -1.307 0.000 0.830 126 A HN 0.676 nan 8.150 nan 0.000 0.446 127 E N -0.915 119.193 120.200 -0.152 0.000 2.130 127 E HA -0.220 4.127 4.350 -0.004 0.000 0.196 127 E C 1.790 178.406 176.600 0.027 0.000 0.998 127 E CA 1.594 57.978 56.400 -0.028 0.000 0.806 127 E CB -0.158 29.553 29.700 0.019 0.000 0.738 127 E HN 0.557 nan 8.360 nan 0.000 0.459 128 M N -0.970 118.667 119.600 0.062 0.000 2.619 128 M HA 0.056 4.534 4.480 -0.004 0.000 0.251 128 M C 1.420 177.759 176.300 0.065 0.000 1.106 128 M CA 1.139 56.507 55.300 0.113 0.000 1.086 128 M CB 0.217 32.938 32.600 0.202 0.000 1.465 128 M HN 0.355 nan 8.290 nan 0.000 0.506 129 G N 1.221 110.033 108.800 0.019 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 0.292 175.198 174.900 0.010 0.000 1.005 129 G CA 0.245 45.350 45.100 0.008 0.000 0.713 129 G HN 0.756 nan 8.290 nan 0.000 0.515 130 A N -0.233 122.593 122.820 0.010 0.000 2.445 130 A HA 0.610 4.928 4.320 -0.004 0.000 0.242 130 A C 1.248 178.841 177.584 0.015 0.000 1.075 130 A CA 0.774 52.816 52.037 0.009 0.000 0.777 130 A CB 0.326 19.322 19.000 -0.007 0.000 1.013 130 A HN 0.445 nan 8.150 nan 0.000 0.493 131 E N 0.743 120.956 120.200 0.021 0.000 2.431 131 E HA 0.054 4.401 4.350 -0.004 0.000 0.200 131 E C -0.317 176.311 176.600 0.047 0.000 0.995 131 E CA 0.598 57.011 56.400 0.021 0.000 0.915 131 E CB 0.258 29.959 29.700 0.002 0.000 0.930 131 E HN 0.611 nan 8.360 nan 0.000 0.496 132 T N 1.207 115.792 114.554 0.053 0.000 2.841 132 T HA 0.420 4.768 4.350 -0.004 0.000 0.283 132 T C -1.210 173.536 174.700 0.077 0.000 1.000 132 T CA -0.563 61.582 62.100 0.075 0.000 0.977 132 T CB 1.369 70.241 68.868 0.007 0.000 0.979 132 T HN -0.030 nan 8.240 nan 0.000 0.446 133 F N 3.638 123.582 119.950 -0.010 0.000 2.375 133 F HA 0.605 5.129 4.527 -0.004 0.000 0.361 133 F C -0.531 175.251 175.800 -0.031 0.000 1.117 133 F CA -0.764 57.217 58.000 -0.031 0.000 1.037 133 F CB 0.681 39.695 39.000 0.023 0.000 1.192 133 F HN 0.285 nan 8.300 nan 0.000 0.452 134 V N 7.199 126.821 119.914 -0.486 0.000 2.567 134 V HA 0.317 4.434 4.120 -0.004 0.000 0.289 134 V C 0.074 175.960 176.094 -0.347 0.000 1.049 134 V CA -0.458 61.652 62.300 -0.317 0.000 0.969 134 V CB 1.680 33.312 31.823 -0.318 0.000 0.995 134 V HN 0.730 nan 8.190 nan 0.000 0.471 135 M N 4.720 124.272 119.600 -0.080 0.000 2.046 135 M HA 0.293 4.770 4.480 -0.004 0.000 0.309 135 M C -1.466 174.880 176.300 0.078 0.000 0.935 135 M CA -0.199 55.093 55.300 -0.014 0.000 0.915 135 M CB 1.475 34.121 32.600 0.076 0.000 1.474 135 M HN 0.788 nan 8.290 nan 0.000 0.415 136 W N 4.105 125.338 121.300 -0.111 0.000 2.278 136 W HA 0.613 5.271 4.660 -0.004 0.000 0.317 136 W C 0.059 176.507 176.519 -0.118 0.000 1.030 136 W CA -1.034 56.256 57.345 -0.092 0.000 1.334 136 W CB 1.140 30.540 29.460 -0.099 0.000 1.215 136 W HN 0.686 nan 8.180 nan 0.000 0.405 137 G N 3.979 112.467 108.800 -0.519 0.000 3.343 137 G HA2 0.297 4.255 3.960 -0.004 0.000 0.264 137 G HA3 0.297 4.255 3.960 -0.004 0.000 0.264 137 G C 0.918 175.230 174.900 -0.980 0.000 0.884 137 G CA 0.017 44.750 45.100 -0.613 0.000 1.916 137 G HN 0.835 nan 8.290 nan 0.000 0.618 138 G N 1.123 108.905 108.800 -1.697 0.000 2.448 138 G HA2 -0.139 3.818 3.960 -0.004 0.000 0.219 138 G HA3 -0.139 3.818 3.960 -0.004 0.000 0.219 138 G C 1.667 176.063 174.900 -0.840 0.000 1.127 138 G CA 0.149 44.071 45.100 -1.963 0.000 0.766 138 G HN 0.429 nan 8.290 nan 0.000 0.552 139 R N 0.324 120.509 120.500 -0.526 0.000 2.397 139 R HA 0.127 4.464 4.340 -0.004 0.000 0.241 139 R C -0.257 175.881 176.300 -0.270 0.000 0.914 139 R CA -0.034 55.896 56.100 -0.283 0.000 1.071 139 R CB 0.439 30.675 30.300 -0.105 0.000 1.116 139 R HN 0.281 nan 8.270 nan 0.000 0.524 140 E N 1.512 121.516 120.200 -0.327 0.000 2.029 140 E HA 0.379 4.727 4.350 -0.004 0.000 0.276 140 E C 0.634 176.845 176.600 -0.648 0.000 1.163 140 E CA 0.005 56.249 56.400 -0.259 0.000 0.909 140 E CB 0.817 30.460 29.700 -0.094 0.000 1.046 140 E HN 0.350 nan 8.360 nan 0.000 0.406 141 G N 1.246 109.563 108.800 -0.804 0.000 2.452 141 G HA2 0.390 4.348 3.960 -0.004 0.000 0.224 141 G HA3 0.390 4.348 3.960 -0.004 0.000 0.224 141 G C -1.013 173.523 174.900 -0.606 0.000 1.208 141 G CA 0.016 44.374 45.100 -1.238 0.000 0.946 141 G HN 0.696 nan 8.290 nan 0.000 0.481 142 S N -1.712 113.731 115.700 -0.429 0.000 2.615 142 S HA 0.642 5.109 4.470 -0.004 0.000 0.268 142 S C -0.217 174.204 174.600 -0.300 0.000 1.146 142 S CA 0.041 58.090 58.200 -0.252 0.000 0.818 142 S CB 2.020 65.153 63.200 -0.113 0.000 1.111 142 S HN 0.529 nan 8.310 nan 0.000 0.465 143 E N -0.505 119.437 120.200 -0.431 0.000 2.251 143 E HA 0.321 4.668 4.350 -0.004 0.000 0.194 143 E C -0.865 175.254 176.600 -0.802 0.000 0.964 143 E CA 0.822 56.790 56.400 -0.721 0.000 0.868 143 E CB 0.053 29.124 29.700 -1.048 0.000 0.828 143 E HN 0.612 nan 8.360 nan 0.000 0.481 144 Y N 0.350 120.643 120.300 -0.011 0.000 2.429 144 Y HA 0.295 4.842 4.550 -0.004 0.000 0.342 144 Y C 0.677 176.588 175.900 0.018 0.000 1.004 144 Y CA -1.396 56.707 58.100 0.004 0.000 1.075 144 Y CB 1.215 39.679 38.460 0.007 0.000 1.214 144 Y HN -0.193 nan 8.280 nan 0.000 0.455 145 D N 1.766 122.262 120.400 0.160 0.000 2.269 145 D HA -0.037 4.601 4.640 -0.004 0.000 0.208 145 D C 1.825 178.196 176.300 0.119 0.000 0.963 145 D CA 1.172 55.240 54.000 0.114 0.000 0.864 145 D CB -0.044 40.809 40.800 0.087 0.000 0.936 145 D HN 0.916 nan 8.370 nan 0.000 0.505 146 G N -0.191 108.686 108.800 0.129 0.000 3.042 146 G HA2 -0.025 3.933 3.960 -0.004 0.000 0.212 146 G HA3 -0.025 3.933 3.960 -0.004 0.000 0.212 146 G C 1.479 176.441 174.900 0.105 0.000 1.166 146 G CA -0.146 45.013 45.100 0.098 0.000 0.767 146 G HN 0.087 nan 8.290 nan 0.000 0.546 147 S N 0.044 115.827 115.700 0.139 0.000 2.447 147 S HA 0.101 4.568 4.470 -0.004 0.000 0.233 147 S C 0.924 175.598 174.600 0.124 0.000 1.006 147 S CA 0.802 59.085 58.200 0.139 0.000 0.957 147 S CB 0.111 63.413 63.200 0.169 0.000 0.773 147 S HN 0.169 nan 8.310 nan 0.000 0.507 148 K N 1.237 121.716 120.400 0.133 0.000 2.482 148 K HA 0.283 4.601 4.320 -0.004 0.000 0.257 148 K C -1.468 175.185 176.600 0.088 0.000 0.969 148 K CA -0.676 55.693 56.287 0.135 0.000 0.842 148 K CB 1.419 34.065 32.500 0.244 0.000 1.359 148 K HN -0.065 nan 8.250 nan 0.000 0.441 149 D N 2.924 123.357 120.400 0.056 0.000 2.396 149 D HA 0.158 4.795 4.640 -0.004 0.000 0.225 149 D C 0.877 177.163 176.300 -0.023 0.000 1.121 149 D CA -0.267 53.747 54.000 0.022 0.000 0.853 149 D CB 0.747 41.557 40.800 0.016 0.000 1.043 149 D HN 0.406 nan 8.370 nan 0.000 0.500 150 L N 3.300 124.503 121.223 -0.033 0.000 2.131 150 L HA -0.126 4.211 4.340 -0.004 0.000 0.210 150 L C 2.471 179.256 176.870 -0.141 0.000 1.092 150 L CA 1.303 56.073 54.840 -0.117 0.000 0.759 150 L CB -0.308 41.725 42.059 -0.044 0.000 0.903 150 L HN 0.472 nan 8.230 nan 0.000 0.435 151 A N 0.013 122.790 122.820 -0.071 0.000 1.897 151 A HA -0.076 4.241 4.320 -0.004 0.000 0.215 151 A C 2.544 180.094 177.584 -0.058 0.000 1.181 151 A CA 1.467 53.472 52.037 -0.053 0.000 0.620 151 A CB -0.629 18.357 19.000 -0.023 0.000 0.821 151 A HN 0.362 nan 8.150 nan 0.000 0.443 152 A N -0.063 122.728 122.820 -0.049 0.000 1.933 152 A HA 0.181 4.498 4.320 -0.004 0.000 0.218 152 A C 2.466 180.019 177.584 -0.052 0.000 1.175 152 A CA 1.947 53.965 52.037 -0.032 0.000 0.628 152 A CB -0.927 18.068 19.000 -0.009 0.000 0.814 152 A HN 1.005 nan 8.150 nan 0.000 0.444 153 A N -0.176 122.566 122.820 -0.131 0.000 1.902 153 A HA -0.057 4.260 4.320 -0.004 0.000 0.217 153 A C 2.150 179.608 177.584 -0.212 0.000 1.181 153 A CA 1.554 53.461 52.037 -0.218 0.000 0.623 153 A CB -0.570 18.126 19.000 -0.507 0.000 0.818 153 A HN 0.478 nan 8.150 nan 0.000 0.443 154 L N -0.708 120.395 121.223 -0.201 0.000 2.109 154 L HA -0.134 4.203 4.340 -0.004 0.000 0.207 154 L C 2.039 178.975 176.870 0.111 0.000 1.086 154 L CA 1.102 55.922 54.840 -0.032 0.000 0.760 154 L CB -0.596 41.451 42.059 -0.020 0.000 0.910 154 L HN 0.286 nan 8.230 nan 0.000 0.437 155 D N 0.003 120.429 120.400 0.043 0.000 2.097 155 D HA -0.141 4.496 4.640 -0.004 0.000 0.195 155 D C 2.364 178.695 176.300 0.050 0.000 0.989 155 D CA 0.967 54.993 54.000 0.043 0.000 0.827 155 D CB -0.126 40.681 40.800 0.012 0.000 0.966 155 D HN 0.118 nan 8.370 nan 0.000 0.456 156 R N 0.097 120.620 120.500 0.038 0.000 2.096 156 R HA -0.071 4.266 4.340 -0.004 0.000 0.235 156 R C 2.212 178.557 176.300 0.074 0.000 1.127 156 R CA 0.547 56.672 56.100 0.042 0.000 0.968 156 R CB -0.774 29.559 30.300 0.055 0.000 0.861 156 R HN 0.269 nan 8.270 nan 0.000 0.440 157 M N 0.626 120.303 119.600 0.129 0.000 2.099 157 M HA -0.112 4.365 4.480 -0.004 0.000 0.262 157 M C 2.312 178.823 176.300 0.352 0.000 1.067 157 M CA 1.656 57.087 55.300 0.219 0.000 1.124 157 M CB -0.241 32.374 32.600 0.026 0.000 1.353 157 M HN -0.064 nan 8.290 nan 0.000 0.410 158 R N -0.308 120.440 120.500 0.412 0.000 2.091 158 R HA -0.224 4.113 4.340 -0.004 0.000 0.238 158 R C 2.248 178.588 176.300 0.066 0.000 1.136 158 R CA 2.166 58.411 56.100 0.242 0.000 0.959 158 R CB -0.422 29.911 30.300 0.056 0.000 0.856 158 R HN 0.633 nan 8.270 nan 0.000 0.437 159 E N -1.030 119.172 120.200 0.003 0.000 2.058 159 E HA -0.162 4.185 4.350 -0.004 0.000 0.194 159 E C 1.801 178.283 176.600 -0.196 0.000 0.997 159 E CA 1.427 57.782 56.400 -0.075 0.000 0.801 159 E CB -0.284 29.371 29.700 -0.076 0.000 0.746 159 E HN 0.527 nan 8.360 nan 0.000 0.450 160 G N 0.485 109.045 108.800 -0.401 0.000 2.480 160 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.216 160 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.216 160 G C 1.666 176.232 174.900 -0.556 0.000 1.200 160 G CA 1.146 45.629 45.100 -1.028 0.000 0.782 160 G HN 0.247 nan 8.290 nan 0.000 0.554 161 V N 1.192 121.048 119.914 -0.098 0.000 2.343 161 V HA -0.150 3.967 4.120 -0.004 0.000 0.247 161 V C 2.490 178.648 176.094 0.108 0.000 1.051 161 V CA 2.189 64.598 62.300 0.182 0.000 1.036 161 V CB -0.405 31.645 31.823 0.378 0.000 0.654 161 V HN 0.245 nan 8.190 nan 0.000 0.451 162 D N -0.477 119.965 120.400 0.071 0.000 2.224 162 D HA -0.082 4.555 4.640 -0.004 0.000 0.205 162 D C 2.287 178.642 176.300 0.093 0.000 0.965 162 D CA 1.346 55.433 54.000 0.146 0.000 0.852 162 D CB -0.021 40.853 40.800 0.122 0.000 0.947 162 D HN 0.410 nan 8.370 nan 0.000 0.494 163 T N 0.122 114.667 114.554 -0.016 0.000 2.770 163 T HA -0.046 4.301 4.350 -0.004 0.000 0.263 163 T C 1.998 176.675 174.700 -0.038 0.000 1.039 163 T CA 1.288 63.358 62.100 -0.050 0.000 1.142 163 T CB -0.183 68.616 68.868 -0.115 0.000 0.868 163 T HN 0.143 nan 8.240 nan 0.000 0.435 164 A N 1.541 124.342 122.820 -0.032 0.000 1.902 164 A HA 0.133 4.450 4.320 -0.004 0.000 0.217 164 A C 2.617 180.224 177.584 0.038 0.000 1.181 164 A CA 1.872 53.917 52.037 0.014 0.000 0.623 164 A CB -1.106 17.928 19.000 0.056 0.000 0.818 164 A HN 0.499 nan 8.150 nan 0.000 0.443 165 A N -0.382 122.450 122.820 0.020 0.000 1.858 165 A HA 0.113 4.431 4.320 -0.004 0.000 0.216 165 A C 2.486 179.948 177.584 -0.204 0.000 1.190 165 A CA 2.034 54.054 52.037 -0.029 0.000 0.617 165 A CB -1.563 17.461 19.000 0.040 0.000 0.827 165 A HN 0.781 nan 8.150 nan 0.000 0.443 166 G N -1.541 107.036 108.800 -0.371 0.000 2.491 166 G HA2 -0.346 3.611 3.960 -0.004 0.000 0.218 166 G HA3 -0.346 3.611 3.960 -0.004 0.000 0.218 166 G C 1.585 176.371 174.900 -0.189 0.000 1.180 166 G CA 1.471 46.286 45.100 -0.474 0.000 0.774 166 G HN 0.587 nan 8.290 nan 0.000 0.562 167 Y N 1.261 121.438 120.300 -0.205 0.000 2.128 167 Y HA -0.097 4.451 4.550 -0.004 0.000 0.284 167 Y C 2.651 178.433 175.900 -0.197 0.000 1.154 167 Y CA 1.420 59.413 58.100 -0.179 0.000 1.149 167 Y CB -0.284 38.089 38.460 -0.146 0.000 0.976 167 Y HN 0.206 nan 8.280 nan 0.000 0.505 168 I N 0.195 120.669 120.570 -0.159 0.000 2.127 168 I HA -0.397 3.770 4.170 -0.004 0.000 0.241 168 I C 2.474 178.427 176.117 -0.273 0.000 1.075 168 I CA 1.878 63.068 61.300 -0.184 0.000 1.334 168 I CB -0.437 37.559 38.000 -0.007 0.000 1.040 168 I HN 0.188 nan 8.210 nan 0.000 0.405 169 K N 0.392 120.664 120.400 -0.214 0.000 2.020 169 K HA -0.239 4.079 4.320 -0.004 0.000 0.212 169 K C 1.835 178.290 176.600 -0.241 0.000 1.050 169 K CA 1.973 58.145 56.287 -0.192 0.000 0.929 169 K CB -0.318 32.068 32.500 -0.191 0.000 0.714 169 K HN 0.270 nan 8.250 nan 0.000 0.443 170 D N 0.609 120.839 120.400 -0.283 0.000 2.133 170 D HA -0.138 4.500 4.640 -0.004 0.000 0.195 170 D C 1.569 177.632 176.300 -0.395 0.000 0.997 170 D CA 1.221 55.051 54.000 -0.284 0.000 0.840 170 D CB 0.055 40.718 40.800 -0.228 0.000 0.947 170 D HN 0.059 nan 8.370 nan 0.000 0.452 171 K N -0.391 119.623 120.400 -0.643 0.000 2.444 171 K HA 0.157 4.475 4.320 -0.004 0.000 0.193 171 K C 1.125 177.337 176.600 -0.646 0.000 1.024 171 K CA 0.488 56.281 56.287 -0.823 0.000 1.077 171 K CB 0.340 31.805 32.500 -1.725 0.000 0.833 171 K HN 0.161 nan 8.250 nan 0.000 0.517 172 G N 2.171 110.724 108.800 -0.412 0.000 2.305 172 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.287 172 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.287 172 G C -0.257 174.604 174.900 -0.065 0.000 1.036 172 G CA 0.139 45.119 45.100 -0.199 0.000 0.887 172 G HN 0.138 nan 8.290 nan 0.000 0.505 173 Y N -0.381 119.843 120.300 -0.126 0.000 2.379 173 Y HA 0.306 4.854 4.550 -0.004 0.000 0.337 173 Y C 1.038 176.902 175.900 -0.060 0.000 1.238 173 Y CA -1.182 56.865 58.100 -0.088 0.000 1.405 173 Y CB 0.609 39.003 38.460 -0.111 0.000 1.310 173 Y HN 0.288 nan 8.280 nan 0.000 0.569 174 N N 2.781 121.553 118.700 0.121 0.000 3.105 174 N HA 0.330 5.068 4.740 -0.004 0.000 0.256 174 N C -1.800 173.736 175.510 0.044 0.000 1.174 174 N CA 0.072 53.152 53.050 0.049 0.000 1.030 174 N CB -0.571 37.932 38.487 0.027 0.000 1.305 174 N HN 0.581 nan 8.380 nan 0.000 0.509 175 L N 1.314 122.575 121.223 0.064 0.000 2.445 175 L HA 0.557 4.894 4.340 -0.004 0.000 0.262 175 L C -0.177 176.751 176.870 0.096 0.000 0.974 175 L CA -0.870 54.017 54.840 0.079 0.000 0.822 175 L CB 2.446 44.564 42.059 0.099 0.000 1.339 175 L HN 0.243 nan 8.230 nan 0.000 0.409 176 R N 2.127 122.705 120.500 0.130 0.000 2.711 176 R HA 0.680 5.017 4.340 -0.004 0.000 0.284 176 R C -1.055 175.440 176.300 0.324 0.000 0.968 176 R CA -0.794 55.439 56.100 0.222 0.000 0.924 176 R CB 2.504 32.884 30.300 0.132 0.000 1.162 176 R HN 0.450 nan 8.270 nan 0.000 0.465 177 I N 1.504 122.291 120.570 0.362 0.000 2.440 177 I HA 0.406 4.573 4.170 -0.004 0.000 0.294 177 I C -0.055 176.235 176.117 0.288 0.000 0.995 177 I CA -0.369 61.135 61.300 0.339 0.000 1.306 177 I CB 1.796 39.980 38.000 0.306 0.000 1.407 177 I HN 0.578 nan 8.210 nan 0.000 0.501 178 A N 7.430 130.375 122.820 0.207 0.000 2.332 178 A HA 0.680 4.997 4.320 -0.004 0.000 0.300 178 A C -0.706 176.933 177.584 0.093 0.000 1.153 178 A CA -0.542 51.565 52.037 0.116 0.000 0.764 178 A CB 0.661 19.758 19.000 0.162 0.000 1.174 178 A HN 0.636 nan 8.150 nan 0.000 0.467 179 L N 1.539 122.816 121.223 0.090 0.000 2.371 179 L HA 0.426 4.763 4.340 -0.004 0.000 0.272 179 L C 0.616 177.563 176.870 0.128 0.000 1.124 179 L CA -0.201 54.709 54.840 0.117 0.000 0.816 179 L CB 1.166 43.307 42.059 0.137 0.000 1.129 179 L HN 0.822 nan 8.230 nan 0.000 0.448 180 E N 4.537 124.840 120.200 0.172 0.000 2.141 180 E HA 0.356 4.704 4.350 -0.004 0.000 0.259 180 E C -2.480 174.318 176.600 0.330 0.000 0.883 180 E CA -1.969 54.574 56.400 0.239 0.000 0.744 180 E CB 1.513 31.355 29.700 0.237 0.000 1.150 180 E HN 0.267 nan 8.360 nan 0.000 0.420 181 P HA 0.223 nan 4.420 nan 0.000 0.278 181 P C -1.328 176.134 177.300 0.269 0.000 1.238 181 P CA -0.379 62.855 63.100 0.224 0.000 0.794 181 P CB 0.821 32.629 31.700 0.181 0.000 0.955 182 K N 2.681 123.149 120.400 0.113 0.000 2.570 182 K HA 0.279 4.596 4.320 -0.004 0.000 0.256 182 K C -2.428 174.130 176.600 -0.070 0.000 0.939 182 K CA -1.623 54.613 56.287 -0.085 0.000 0.833 182 K CB 2.089 34.447 32.500 -0.236 0.000 1.318 182 K HN 0.077 nan 8.250 nan 0.000 0.433 183 P HA -0.089 nan 4.420 nan 0.000 0.218 183 P C -0.597 176.639 177.300 -0.106 0.000 1.152 183 P CA 0.881 63.931 63.100 -0.084 0.000 0.826 183 P CB 0.049 31.720 31.700 -0.049 0.000 0.790 184 N N -1.480 117.159 118.700 -0.101 0.000 3.179 184 N HA 0.084 4.821 4.740 -0.004 0.000 0.250 184 N C -1.378 174.090 175.510 -0.069 0.000 1.507 184 N CA -0.549 52.442 53.050 -0.099 0.000 0.883 184 N CB 1.331 39.770 38.487 -0.080 0.000 1.435 184 N HN -0.118 nan 8.380 nan 0.000 0.532 185 E N -0.035 120.132 120.200 -0.055 0.000 7.284 185 E HA -0.100 4.248 4.350 -0.004 0.000 0.335 185 E C -2.033 174.590 176.600 0.039 0.000 0.856 185 E CA -0.132 56.262 56.400 -0.010 0.000 1.267 185 E CB 0.177 29.891 29.700 0.024 0.000 0.931 185 E HN 0.578 nan 8.360 nan 0.000 0.275 186 P HA -0.025 nan 4.420 nan 0.000 0.236 186 P C 0.148 177.397 177.300 -0.086 0.000 1.177 186 P CA 0.636 63.718 63.100 -0.029 0.000 0.773 186 P CB 0.263 31.956 31.700 -0.011 0.000 0.878 187 R N -0.310 120.104 120.500 -0.144 0.000 2.532 187 R HA 0.397 4.734 4.340 -0.004 0.000 0.272 187 R C 1.915 178.111 176.300 -0.173 0.000 1.032 187 R CA -0.091 55.896 56.100 -0.188 0.000 1.089 187 R CB -0.816 29.321 30.300 -0.272 0.000 1.098 187 R HN -0.025 nan 8.270 nan 0.000 0.526 188 G N 0.394 109.074 108.800 -0.200 0.000 2.418 188 G HA2 -0.135 3.823 3.960 -0.004 0.000 0.217 188 G HA3 -0.135 3.823 3.960 -0.004 0.000 0.217 188 G C -0.132 174.669 174.900 -0.164 0.000 1.158 188 G CA 0.744 45.739 45.100 -0.175 0.000 0.771 188 G HN 0.470 nan 8.290 nan 0.000 0.545 189 D N -0.319 119.955 120.400 -0.209 0.000 2.757 189 D HA 0.438 5.075 4.640 -0.004 0.000 0.249 189 D C -0.642 175.459 176.300 -0.330 0.000 1.168 189 D CA -0.317 53.558 54.000 -0.208 0.000 0.870 189 D CB 2.331 43.037 40.800 -0.156 0.000 1.411 189 D HN 0.043 nan 8.370 nan 0.000 0.525 190 I N 1.808 122.202 120.570 -0.293 0.000 2.437 190 I HA 0.290 4.458 4.170 -0.004 0.000 0.298 190 I C 0.103 176.051 176.117 -0.281 0.000 0.984 190 I CA -0.790 60.287 61.300 -0.371 0.000 1.214 190 I CB 0.899 38.737 38.000 -0.270 0.000 1.365 190 I HN 0.100 nan 8.210 nan 0.000 0.469 191 F N 5.050 124.905 119.950 -0.158 0.000 2.459 191 F HA 0.258 4.782 4.527 -0.004 0.000 0.346 191 F C 0.843 176.539 175.800 -0.172 0.000 1.128 191 F CA -0.747 57.159 58.000 -0.155 0.000 1.268 191 F CB 0.044 38.956 39.000 -0.148 0.000 1.161 191 F HN 0.265 nan 8.300 nan 0.000 0.583 192 L N 1.987 123.236 121.223 0.044 0.000 3.664 192 L HA -0.187 4.151 4.340 -0.004 0.000 0.560 192 L C -1.827 175.026 176.870 -0.029 0.000 1.285 192 L CA -0.364 54.486 54.840 0.016 0.000 0.864 192 L CB -1.311 40.723 42.059 -0.041 0.000 1.512 192 L HN 0.478 nan 8.230 nan 0.000 0.853 193 P HA -0.047 nan 4.420 nan 0.000 0.236 193 P C 0.767 178.047 177.300 -0.033 0.000 1.177 193 P CA 1.565 64.579 63.100 -0.142 0.000 0.773 193 P CB 0.356 31.913 31.700 -0.239 0.000 0.878 194 T N -5.183 109.416 114.554 0.075 0.000 2.804 194 T HA 0.353 4.701 4.350 -0.004 0.000 0.290 194 T C 1.104 175.945 174.700 0.234 0.000 1.099 194 T CA -0.634 61.585 62.100 0.198 0.000 1.011 194 T CB 1.158 70.178 68.868 0.253 0.000 1.291 194 T HN -0.291 nan 8.240 nan 0.000 0.523 195 V N 1.326 121.360 119.914 0.200 0.000 2.255 195 V HA -0.037 4.081 4.120 -0.004 0.000 0.247 195 V C 2.975 179.160 176.094 0.152 0.000 1.051 195 V CA 2.725 65.121 62.300 0.159 0.000 1.018 195 V CB -1.593 30.301 31.823 0.119 0.000 0.641 195 V HN 1.102 nan 8.190 nan 0.000 0.445 196 G N -0.752 108.131 108.800 0.137 0.000 2.529 196 G HA2 -0.341 3.616 3.960 -0.004 0.000 0.219 196 G HA3 -0.341 3.616 3.960 -0.004 0.000 0.219 196 G C 1.268 176.183 174.900 0.025 0.000 1.177 196 G CA 1.626 46.754 45.100 0.047 0.000 0.773 196 G HN 0.652 nan 8.290 nan 0.000 0.573 197 H N 0.224 119.347 119.070 0.089 0.000 2.319 197 H HA 0.020 4.573 4.556 -0.004 0.000 0.299 197 H C 2.839 178.243 175.328 0.127 0.000 1.092 197 H CA 1.344 57.450 56.048 0.098 0.000 1.302 197 H CB -0.679 29.131 29.762 0.080 0.000 1.373 197 H HN 0.376 nan 8.280 nan 0.000 0.497 198 G N 0.512 109.458 108.800 0.244 0.000 2.446 198 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.217 198 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.217 198 G C 1.708 176.729 174.900 0.202 0.000 1.168 198 G CA 0.882 46.105 45.100 0.204 0.000 0.771 198 G HN 0.298 nan 8.290 nan 0.000 0.551 199 L N 0.511 121.818 121.223 0.140 0.000 2.046 199 L HA -0.075 4.262 4.340 -0.004 0.000 0.208 199 L C 3.413 180.339 176.870 0.093 0.000 1.077 199 L CA 1.043 55.941 54.840 0.097 0.000 0.747 199 L CB -0.335 41.774 42.059 0.083 0.000 0.896 199 L HN 0.345 nan 8.230 nan 0.000 0.432 200 A N -0.312 122.570 122.820 0.104 0.000 1.873 200 A HA -0.266 4.052 4.320 -0.004 0.000 0.215 200 A C 2.134 179.784 177.584 0.110 0.000 1.186 200 A CA 1.350 53.435 52.037 0.081 0.000 0.616 200 A CB -0.839 18.193 19.000 0.054 0.000 0.823 200 A HN 0.392 nan 8.150 nan 0.000 0.442 201 F N 0.957 120.929 119.950 0.037 0.000 2.091 201 F HA -0.219 4.306 4.527 -0.003 0.000 0.299 201 F C 1.925 177.742 175.800 0.028 0.000 1.103 201 F CA 1.915 59.939 58.000 0.040 0.000 1.228 201 F CB -0.324 38.715 39.000 0.065 0.000 0.984 201 F HN 0.191 nan 8.300 nan 0.000 0.477 202 I N 0.330 120.919 120.570 0.031 0.000 2.335 202 I HA -0.274 3.894 4.170 -0.004 0.000 0.251 202 I C 2.010 178.040 176.117 -0.146 0.000 1.129 202 I CA 1.219 62.465 61.300 -0.091 0.000 1.402 202 I CB -0.570 37.432 38.000 0.003 0.000 1.069 202 I HN 0.130 nan 8.210 nan 0.000 0.424 203 E N 0.514 120.655 120.200 -0.097 0.000 2.409 203 E HA -0.166 4.181 4.350 -0.004 0.000 0.198 203 E C 1.747 178.272 176.600 -0.125 0.000 1.024 203 E CA 0.756 57.104 56.400 -0.087 0.000 0.861 203 E CB -0.129 29.546 29.700 -0.041 0.000 0.788 203 E HN 0.550 nan 8.360 nan 0.000 0.521 204 Q N -0.348 119.332 119.800 -0.199 0.000 2.282 204 Q HA 0.209 4.547 4.340 -0.004 0.000 0.206 204 Q C 0.738 176.575 176.000 -0.272 0.000 0.878 204 Q CA 0.005 55.676 55.803 -0.219 0.000 0.944 204 Q CB 0.624 29.223 28.738 -0.232 0.000 1.100 204 Q HN 0.267 nan 8.270 nan 0.000 0.509 205 L N 0.515 121.561 121.223 -0.294 0.000 2.399 205 L HA 0.208 4.545 4.340 -0.004 0.000 0.265 205 L C 1.781 178.528 176.870 -0.206 0.000 1.089 205 L CA -0.295 54.390 54.840 -0.258 0.000 0.802 205 L CB 0.879 42.802 42.059 -0.228 0.000 1.180 205 L HN 0.053 nan 8.230 nan 0.000 0.454 206 E N 0.507 120.561 120.200 -0.244 0.000 2.046 206 E HA -0.134 4.214 4.350 -0.004 0.000 0.190 206 E C 0.615 176.914 176.600 -0.501 0.000 0.982 206 E CA 0.893 57.055 56.400 -0.397 0.000 0.800 206 E CB 0.278 29.672 29.700 -0.510 0.000 0.756 206 E HN 0.574 nan 8.360 nan 0.000 0.449 207 H N -0.702 118.347 119.070 -0.035 0.000 2.577 207 H HA 0.186 4.739 4.556 -0.005 0.000 0.306 207 H C 1.272 176.603 175.328 0.005 0.000 1.109 207 H CA 0.431 56.473 56.048 -0.009 0.000 1.063 207 H CB 0.397 30.162 29.762 0.006 0.000 1.535 207 H HN 0.260 nan 8.280 nan 0.000 0.532 208 G N 1.426 110.242 108.800 0.028 0.000 2.485 208 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.221 208 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.221 208 G C 1.556 176.502 174.900 0.076 0.000 1.115 208 G CA 0.925 46.039 45.100 0.024 0.000 0.751 208 G HN 0.545 nan 8.290 nan 0.000 0.567 209 D N 1.441 121.898 120.400 0.096 0.000 2.158 209 D HA -0.199 4.439 4.640 -0.004 0.000 0.197 209 D C 2.260 178.679 176.300 0.199 0.000 0.995 209 D CA 1.377 55.450 54.000 0.122 0.000 0.846 209 D CB -0.390 40.462 40.800 0.087 0.000 0.941 209 D HN 0.614 nan 8.370 nan 0.000 0.456 210 I N -1.636 119.059 120.570 0.208 0.000 3.928 210 I HA 0.247 4.414 4.170 -0.004 0.000 0.335 210 I C -0.427 175.920 176.117 0.383 0.000 1.325 210 I CA -0.593 60.872 61.300 0.275 0.000 1.107 210 I CB 0.669 38.770 38.000 0.167 0.000 1.014 210 I HN -0.294 nan 8.210 nan 0.000 0.400 211 V N 2.035 122.106 119.914 0.263 0.000 2.435 211 V HA 0.873 4.991 4.120 -0.004 0.000 0.290 211 V C 0.626 176.561 176.094 -0.264 0.000 1.030 211 V CA -0.095 62.269 62.300 0.107 0.000 0.881 211 V CB 0.887 32.772 31.823 0.103 0.000 0.983 211 V HN 0.455 nan 8.190 nan 0.000 0.445 212 G N 3.583 112.000 108.800 -0.638 0.000 2.947 212 G HA2 0.745 4.702 3.960 -0.004 0.000 0.293 212 G HA3 0.745 4.702 3.960 -0.004 0.000 0.293 212 G C -1.486 173.121 174.900 -0.489 0.000 1.243 212 G CA -0.670 43.708 45.100 -1.202 0.000 0.802 212 G HN 0.501 nan 8.290 nan 0.000 0.560 213 L N -0.386 120.634 121.223 -0.338 0.000 2.279 213 L HA 0.552 4.890 4.340 -0.004 0.000 0.262 213 L C -0.998 175.906 176.870 0.058 0.000 1.019 213 L CA -0.892 53.916 54.840 -0.054 0.000 0.823 213 L CB 2.392 44.448 42.059 -0.005 0.000 1.358 213 L HN 0.601 nan 8.230 nan 0.000 0.432 214 N N 1.210 119.972 118.700 0.103 0.000 2.752 214 N HA 0.334 5.072 4.740 -0.004 0.000 0.260 214 N C -2.757 172.841 175.510 0.147 0.000 1.562 214 N CA -1.316 51.825 53.050 0.152 0.000 0.788 214 N CB 1.077 39.647 38.487 0.138 0.000 1.192 214 N HN 0.109 nan 8.380 nan 0.000 0.503 215 P HA 0.105 nan 4.420 nan 0.000 0.269 215 P C -0.943 176.490 177.300 0.222 0.000 1.215 215 P CA 0.131 63.366 63.100 0.225 0.000 0.780 215 P CB 0.694 32.530 31.700 0.227 0.000 0.898 216 E N 0.673 120.941 120.200 0.112 0.000 2.246 216 E HA 0.208 4.555 4.350 -0.004 0.000 0.266 216 E C 0.362 176.693 176.600 -0.448 0.000 0.880 216 E CA -0.455 55.809 56.400 -0.225 0.000 0.762 216 E CB 0.824 30.142 29.700 -0.636 0.000 1.180 216 E HN 0.265 nan 8.360 nan 0.000 0.416 217 T N 2.875 116.853 114.554 -0.959 0.000 2.594 217 T HA -0.266 4.082 4.350 -0.004 0.000 0.266 217 T C 1.608 175.965 174.700 -0.572 0.000 1.070 217 T CA 1.889 63.154 62.100 -1.392 0.000 1.166 217 T CB -0.560 67.822 68.868 -0.810 0.000 0.862 217 T HN 0.744 nan 8.240 nan 0.000 0.436 218 G N 0.557 109.152 108.800 -0.342 0.000 2.440 218 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.218 218 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.218 218 G C 1.236 176.136 174.900 0.000 0.000 1.154 218 G CA 1.091 46.096 45.100 -0.159 0.000 0.767 218 G HN 0.682 nan 8.290 nan 0.000 0.552 219 H N 0.155 119.160 119.070 -0.109 0.000 2.299 219 H HA -0.023 4.531 4.556 -0.004 0.000 0.302 219 H C 2.663 178.000 175.328 0.016 0.000 1.078 219 H CA 0.905 56.931 56.048 -0.038 0.000 1.323 219 H CB 0.225 29.985 29.762 -0.004 0.000 1.381 219 H HN 0.250 nan 8.280 nan 0.000 0.498 220 E N 1.250 121.570 120.200 0.200 0.000 2.110 220 E HA -0.170 4.177 4.350 -0.004 0.000 0.193 220 E C 2.089 178.761 176.600 0.121 0.000 0.988 220 E CA 0.871 57.391 56.400 0.200 0.000 0.804 220 E CB -0.272 29.634 29.700 0.343 0.000 0.745 220 E HN 0.639 nan 8.360 nan 0.000 0.458 221 Q N -0.090 119.750 119.800 0.066 0.000 2.291 221 Q HA -0.015 4.323 4.340 -0.004 0.000 0.206 221 Q C 2.054 178.057 176.000 0.006 0.000 0.976 221 Q CA 0.848 56.664 55.803 0.022 0.000 0.875 221 Q CB -0.217 28.509 28.738 -0.020 0.000 0.927 221 Q HN 0.293 nan 8.270 nan 0.000 0.450 222 M N -0.546 119.061 119.600 0.011 0.000 2.476 222 M HA -0.051 4.427 4.480 -0.004 0.000 0.262 222 M C 1.718 178.020 176.300 0.005 0.000 1.079 222 M CA 0.938 56.236 55.300 -0.004 0.000 1.104 222 M CB 0.201 32.796 32.600 -0.009 0.000 1.409 222 M HN 0.169 nan 8.290 nan 0.000 0.467 223 A N -0.700 122.134 122.820 0.024 0.000 2.348 223 A HA 0.483 4.800 4.320 -0.004 0.000 0.224 223 A C 1.565 179.163 177.584 0.024 0.000 1.227 223 A CA 0.548 52.600 52.037 0.025 0.000 0.885 223 A CB -0.314 18.712 19.000 0.043 0.000 0.933 223 A HN 0.561 nan 8.150 nan 0.000 0.506 224 G N -0.698 108.113 108.800 0.018 0.000 2.148 224 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.254 224 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.254 224 G C 0.117 175.022 174.900 0.009 0.000 0.981 224 G CA 0.422 45.527 45.100 0.008 0.000 0.670 224 G HN 0.442 nan 8.290 nan 0.000 0.528 225 L N 0.047 121.291 121.223 0.034 0.000 2.439 225 L HA 0.376 4.713 4.340 -0.004 0.000 0.261 225 L C 0.816 177.708 176.870 0.038 0.000 1.153 225 L CA -0.969 53.892 54.840 0.036 0.000 0.808 225 L CB 0.624 42.729 42.059 0.077 0.000 1.126 225 L HN 0.124 nan 8.230 nan 0.000 0.460 226 N N 0.949 119.634 118.700 -0.025 0.000 2.402 226 N HA -0.019 4.718 4.740 -0.004 0.000 0.252 226 N C 0.537 176.105 175.510 0.096 0.000 1.118 226 N CA 0.030 53.041 53.050 -0.064 0.000 0.945 226 N CB 0.605 38.830 38.487 -0.437 0.000 1.147 226 N HN 0.520 nan 8.380 nan 0.000 0.495 227 F N 3.785 123.751 119.950 0.026 0.000 2.126 227 F HA -0.169 4.355 4.527 -0.004 0.000 0.299 227 F C 1.998 177.858 175.800 0.099 0.000 1.096 227 F CA 1.550 59.590 58.000 0.067 0.000 1.255 227 F CB -0.311 38.731 39.000 0.069 0.000 0.997 227 F HN 0.425 nan 8.300 nan 0.000 0.479 228 T N -0.698 113.884 114.554 0.046 0.000 2.746 228 T HA -0.216 4.131 4.350 -0.004 0.000 0.267 228 T C 1.797 176.530 174.700 0.056 0.000 1.039 228 T CA 1.811 63.920 62.100 0.015 0.000 1.142 228 T CB -0.739 68.225 68.868 0.160 0.000 0.866 228 T HN 0.490 nan 8.240 nan 0.000 0.444 229 H N 0.446 119.479 119.070 -0.061 0.000 2.265 229 H HA -0.089 4.464 4.556 -0.004 0.000 0.295 229 H C 2.762 178.048 175.328 -0.069 0.000 1.084 229 H CA 1.016 57.029 56.048 -0.058 0.000 1.261 229 H CB -0.548 29.181 29.762 -0.055 0.000 1.360 229 H HN 0.444 nan 8.280 nan 0.000 0.487 230 G N 1.624 110.453 108.800 0.048 0.000 2.446 230 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.217 230 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.217 230 G C 1.814 176.656 174.900 -0.096 0.000 1.168 230 G CA 1.387 46.479 45.100 -0.014 0.000 0.771 230 G HN 0.550 nan 8.290 nan 0.000 0.551 231 I N -0.893 119.508 120.570 -0.280 0.000 2.394 231 I HA 0.111 4.278 4.170 -0.004 0.000 0.251 231 I C 2.852 178.945 176.117 -0.040 0.000 1.136 231 I CA 1.305 62.453 61.300 -0.252 0.000 1.425 231 I CB -0.496 37.205 38.000 -0.499 0.000 1.079 231 I HN 0.153 nan 8.210 nan 0.000 0.425 232 A N 1.089 123.927 122.820 0.030 0.000 1.892 232 A HA -0.312 4.005 4.320 -0.004 0.000 0.218 232 A C 2.488 180.204 177.584 0.219 0.000 1.188 232 A CA 2.344 54.516 52.037 0.226 0.000 0.631 232 A CB -0.954 18.155 19.000 0.182 0.000 0.822 232 A HN 0.677 nan 8.150 nan 0.000 0.447 233 Q N -0.859 119.005 119.800 0.106 0.000 2.084 233 Q HA -0.099 4.238 4.340 -0.004 0.000 0.202 233 Q C 2.244 178.386 176.000 0.235 0.000 0.978 233 Q CA 1.482 57.374 55.803 0.148 0.000 0.844 233 Q CB -0.329 28.443 28.738 0.057 0.000 0.898 233 Q HN 0.632 nan 8.270 nan 0.000 0.426 234 A N 1.019 123.924 122.820 0.142 0.000 1.858 234 A HA -0.189 4.128 4.320 -0.004 0.000 0.216 234 A C 2.055 179.741 177.584 0.170 0.000 1.190 234 A CA 1.150 53.260 52.037 0.120 0.000 0.617 234 A CB -0.953 18.077 19.000 0.050 0.000 0.827 234 A HN 0.512 nan 8.150 nan 0.000 0.443 235 L N -1.894 119.452 121.223 0.205 0.000 1.989 235 L HA -0.230 4.107 4.340 -0.004 0.000 0.211 235 L C 2.511 179.563 176.870 0.303 0.000 1.071 235 L CA 2.414 57.418 54.840 0.274 0.000 0.749 235 L CB -0.479 41.770 42.059 0.316 0.000 0.890 235 L HN 0.799 nan 8.230 nan 0.000 0.431 236 W N 0.667 122.031 121.300 0.107 0.000 2.321 236 W HA -0.295 4.363 4.660 -0.003 0.000 0.306 236 W C 2.234 178.765 176.519 0.020 0.000 1.217 236 W CA 2.197 59.544 57.345 0.003 0.000 1.257 236 W CB -0.208 29.196 29.460 -0.095 0.000 1.145 236 W HN 0.195 nan 8.180 nan 0.000 0.509 237 A N -0.297 122.550 122.820 0.046 0.000 2.206 237 A HA -0.022 4.296 4.320 -0.004 0.000 0.211 237 A C 1.063 178.611 177.584 -0.059 0.000 1.158 237 A CA 1.204 53.164 52.037 -0.128 0.000 0.761 237 A CB -0.625 18.395 19.000 0.033 0.000 0.801 237 A HN 0.468 nan 8.150 nan 0.000 0.473 238 E N -1.796 118.427 120.200 0.039 0.000 2.596 238 E HA -0.159 4.188 4.350 -0.004 0.000 0.272 238 E C -0.255 176.482 176.600 0.228 0.000 1.039 238 E CA 0.589 57.059 56.400 0.116 0.000 0.804 238 E CB -0.682 29.047 29.700 0.048 0.000 1.373 238 E HN 0.428 nan 8.360 nan 0.000 0.404 239 K N -0.013 120.496 120.400 0.182 0.000 2.469 239 K HA 0.152 4.469 4.320 -0.004 0.000 0.204 239 K C 0.027 176.673 176.600 0.076 0.000 1.047 239 K CA -0.346 55.980 56.287 0.065 0.000 1.072 239 K CB 0.475 32.935 32.500 -0.067 0.000 0.863 239 K HN 0.127 nan 8.250 nan 0.000 0.530 240 L N 2.111 123.489 121.223 0.259 0.000 2.375 240 L HA 0.226 4.563 4.340 -0.004 0.000 0.276 240 L C 0.215 177.389 176.870 0.508 0.000 1.162 240 L CA 0.097 55.078 54.840 0.235 0.000 0.991 240 L CB -0.406 41.727 42.059 0.124 0.000 1.315 240 L HN -0.094 nan 8.230 nan 0.000 0.431 241 F N 2.537 122.611 119.950 0.207 0.000 2.619 241 F HA 0.230 4.755 4.527 -0.005 0.000 0.293 241 F C 1.207 177.238 175.800 0.385 0.000 1.119 241 F CA 0.055 58.212 58.000 0.261 0.000 1.445 241 F CB -0.466 38.645 39.000 0.183 0.000 1.119 241 F HN 0.557 nan 8.300 nan 0.000 0.573 242 H N -1.620 117.654 119.070 0.339 0.000 2.932 242 H HA 0.505 5.058 4.556 -0.004 0.000 0.307 242 H C -1.554 173.788 175.328 0.023 0.000 1.391 242 H CA -0.787 55.400 56.048 0.231 0.000 1.130 242 H CB 1.874 31.731 29.762 0.158 0.000 1.836 242 H HN -0.037 nan 8.280 nan 0.000 0.522 243 I N 1.573 122.041 120.570 -0.171 0.000 2.841 243 I HA 0.203 4.370 4.170 -0.004 0.000 0.298 243 I C -1.614 174.460 176.117 -0.072 0.000 1.304 243 I CA -0.576 60.656 61.300 -0.113 0.000 1.019 243 I CB 2.259 40.078 38.000 -0.301 0.000 1.282 243 I HN 0.439 nan 8.210 nan 0.000 0.432 244 D N 7.313 127.724 120.400 0.018 0.000 2.425 244 D HA 0.508 5.145 4.640 -0.004 0.000 0.240 244 D C -0.951 175.269 176.300 -0.132 0.000 1.080 244 D CA 0.066 54.061 54.000 -0.009 0.000 0.836 244 D CB 2.004 42.825 40.800 0.035 0.000 1.125 244 D HN 0.302 nan 8.370 nan 0.000 0.525 245 L N 3.393 124.489 121.223 -0.211 0.000 2.295 245 L HA 0.542 4.879 4.340 -0.004 0.000 0.285 245 L C 0.244 177.136 176.870 0.036 0.000 1.035 245 L CA -0.671 54.045 54.840 -0.206 0.000 0.806 245 L CB 0.864 42.582 42.059 -0.567 0.000 1.214 245 L HN 0.412 nan 8.230 nan 0.000 0.426 246 N N 1.589 120.376 118.700 0.145 0.000 3.387 246 N HA 0.527 5.265 4.740 -0.004 0.000 0.294 246 N C -1.029 174.529 175.510 0.081 0.000 1.519 246 N CA -0.594 52.525 53.050 0.115 0.000 0.875 246 N CB 1.117 39.612 38.487 0.014 0.000 1.657 246 N HN 0.475 nan 8.380 nan 0.000 0.527 247 G N -1.390 107.405 108.800 -0.009 0.000 2.524 247 G HA2 0.571 4.528 3.960 -0.004 0.000 0.310 247 G HA3 0.571 4.528 3.960 -0.004 0.000 0.310 247 G C -1.682 173.171 174.900 -0.079 0.000 1.279 247 G CA -0.325 44.743 45.100 -0.052 0.000 0.974 247 G HN 0.664 nan 8.290 nan 0.000 0.484 248 Q N 0.220 119.964 119.800 -0.093 0.000 2.271 248 Q HA 0.434 4.771 4.340 -0.004 0.000 0.268 248 Q C -0.744 175.198 176.000 -0.097 0.000 1.021 248 Q CA -0.530 55.203 55.803 -0.116 0.000 0.802 248 Q CB 1.485 30.149 28.738 -0.122 0.000 1.282 248 Q HN 0.515 nan 8.270 nan 0.000 0.431 249 R N 2.817 123.253 120.500 -0.106 0.000 2.755 249 R HA 0.653 4.991 4.340 -0.004 0.000 0.268 249 R C -0.154 176.098 176.300 -0.080 0.000 1.295 249 R CA 0.200 56.254 56.100 -0.077 0.000 1.379 249 R CB 0.549 30.814 30.300 -0.059 0.000 1.170 249 R HN 0.948 nan 8.270 nan 0.000 0.584 250 G N 1.793 110.552 108.800 -0.068 0.000 2.712 250 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.683 250 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.683 250 G C -0.381 174.478 174.900 -0.069 0.000 1.320 250 G CA -1.086 43.980 45.100 -0.058 0.000 0.847 250 G HN 0.433 nan 8.290 nan 0.000 0.553 251 I N 2.132 122.675 120.570 -0.045 0.000 2.294 251 I HA 0.442 4.610 4.170 -0.004 0.000 0.295 251 I C 0.826 176.924 176.117 -0.030 0.000 1.098 251 I CA 0.291 61.570 61.300 -0.035 0.000 1.277 251 I CB 0.165 38.156 38.000 -0.016 0.000 1.434 251 I HN 0.822 nan 8.210 nan 0.000 0.498 252 K N 5.043 125.411 120.400 -0.054 0.000 2.597 252 K HA 0.300 4.617 4.320 -0.004 0.000 0.278 252 K C -0.824 175.746 176.600 -0.051 0.000 0.984 252 K CA -1.059 55.218 56.287 -0.016 0.000 0.775 252 K CB 0.509 32.989 32.500 -0.034 0.000 1.465 252 K HN 0.199 nan 8.250 nan 0.000 0.351 253 Y N 0.606 120.909 120.300 0.005 0.000 2.607 253 Y HA 0.143 4.690 4.550 -0.004 0.000 0.348 253 Y C 0.116 176.011 175.900 -0.009 0.000 1.261 253 Y CA -0.375 57.728 58.100 0.004 0.000 1.480 253 Y CB 0.027 38.504 38.460 0.028 0.000 1.358 253 Y HN 0.614 nan 8.280 nan 0.000 0.630 254 D N 2.223 122.601 120.400 -0.036 0.000 2.349 254 D HA -0.007 4.630 4.640 -0.004 0.000 0.266 254 D C 0.370 176.565 176.300 -0.175 0.000 1.293 254 D CA 0.331 54.270 54.000 -0.102 0.000 0.926 254 D CB 0.686 41.473 40.800 -0.020 0.000 1.090 254 D HN 0.719 nan 8.370 nan 0.000 0.502 255 Q N 2.232 121.829 119.800 -0.339 0.000 2.187 255 Q HA -0.043 4.294 4.340 -0.004 0.000 0.199 255 Q C -0.088 175.826 176.000 -0.144 0.000 0.957 255 Q CA 0.440 56.089 55.803 -0.257 0.000 0.857 255 Q CB 0.188 28.746 28.738 -0.301 0.000 0.929 255 Q HN 0.555 nan 8.270 nan 0.000 0.453 256 D N 0.881 121.198 120.400 -0.138 0.000 2.697 256 D HA -0.164 4.473 4.640 -0.004 0.000 0.238 256 D C -0.475 175.805 176.300 -0.033 0.000 1.152 256 D CA 0.703 54.637 54.000 -0.109 0.000 0.666 256 D CB -1.369 39.319 40.800 -0.186 0.000 1.037 256 D HN 0.260 nan 8.370 nan 0.000 0.423 257 L N -0.886 120.330 121.223 -0.012 0.000 2.482 257 L HA 0.326 4.664 4.340 -0.004 0.000 0.242 257 L C 1.482 178.361 176.870 0.015 0.000 1.210 257 L CA -0.926 53.930 54.840 0.027 0.000 0.819 257 L CB 0.262 42.328 42.059 0.012 0.000 1.203 257 L HN -0.179 nan 8.230 nan 0.000 0.495 258 V N 0.201 120.003 119.914 -0.186 0.000 2.963 258 V HA -0.097 4.021 4.120 -0.004 0.000 0.306 258 V C 0.163 176.083 176.094 -0.289 0.000 1.077 258 V CA -0.146 61.874 62.300 -0.466 0.000 1.124 258 V CB 0.578 31.790 31.823 -1.018 0.000 0.987 258 V HN 0.358 nan 8.190 nan 0.000 0.487 259 F N 3.030 122.748 119.950 -0.386 0.000 2.602 259 F HA 0.459 4.984 4.527 -0.004 0.000 0.385 259 F C 1.215 176.942 175.800 -0.122 0.000 1.063 259 F CA 0.947 58.840 58.000 -0.178 0.000 1.233 259 F CB 0.095 39.053 39.000 -0.070 0.000 1.067 259 F HN 0.765 nan 8.300 nan 0.000 0.564 260 G N 4.395 112.814 108.800 -0.635 0.000 2.213 260 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.236 260 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.236 260 G C 0.936 175.798 174.900 -0.064 0.000 0.991 260 G CA 0.305 45.159 45.100 -0.409 0.000 0.629 260 G HN 0.821 nan 8.290 nan 0.000 0.517 261 H N 0.737 119.689 119.070 -0.196 0.000 2.539 261 H HA 0.363 4.916 4.556 -0.004 0.000 0.269 261 H C 2.032 177.293 175.328 -0.111 0.000 0.980 261 H CA 0.073 56.045 56.048 -0.126 0.000 1.152 261 H CB 0.621 30.332 29.762 -0.085 0.000 1.407 261 H HN 0.501 nan 8.280 nan 0.000 0.564 262 G N 0.295 109.083 108.800 -0.021 0.000 3.434 262 G HA2 -0.084 3.873 3.960 -0.004 0.000 0.192 262 G HA3 -0.084 3.873 3.960 -0.004 0.000 0.192 262 G C -0.296 174.562 174.900 -0.070 0.000 1.704 262 G CA -0.313 44.754 45.100 -0.054 0.000 0.936 262 G HN 0.127 nan 8.290 nan 0.000 0.623 263 D N 0.908 121.266 120.400 -0.071 0.000 2.416 263 D HA 0.090 4.728 4.640 -0.004 0.000 0.240 263 D C 1.460 177.719 176.300 -0.068 0.000 1.250 263 D CA -0.441 53.528 54.000 -0.051 0.000 0.967 263 D CB 0.965 41.751 40.800 -0.023 0.000 1.059 263 D HN 0.047 nan 8.370 nan 0.000 0.512 264 L N 3.912 125.087 121.223 -0.080 0.000 2.046 264 L HA -0.145 4.193 4.340 -0.004 0.000 0.208 264 L C 2.051 178.891 176.870 -0.049 0.000 1.077 264 L CA 1.852 56.631 54.840 -0.102 0.000 0.747 264 L CB -0.748 41.244 42.059 -0.111 0.000 0.896 264 L HN 0.337 nan 8.230 nan 0.000 0.432 265 T N -1.729 112.821 114.554 -0.005 0.000 2.777 265 T HA -0.168 4.180 4.350 -0.004 0.000 0.266 265 T C 2.078 176.916 174.700 0.229 0.000 1.040 265 T CA 1.487 63.635 62.100 0.081 0.000 1.141 265 T CB -0.362 68.555 68.868 0.082 0.000 0.868 265 T HN 0.400 nan 8.240 nan 0.000 0.444 266 S N 0.816 116.622 115.700 0.176 0.000 2.382 266 S HA -0.066 4.401 4.470 -0.004 0.000 0.228 266 S C 2.382 177.129 174.600 0.246 0.000 1.027 266 S CA 1.206 59.547 58.200 0.235 0.000 0.991 266 S CB -0.509 62.787 63.200 0.159 0.000 0.823 266 S HN 0.532 nan 8.310 nan 0.000 0.469 267 A N 0.608 123.489 122.820 0.102 0.000 1.902 267 A HA -0.031 4.287 4.320 -0.004 0.000 0.217 267 A C 1.933 179.571 177.584 0.091 0.000 1.181 267 A CA 1.638 53.672 52.037 -0.005 0.000 0.623 267 A CB -1.080 17.614 19.000 -0.510 0.000 0.818 267 A HN 0.661 nan 8.150 nan 0.000 0.443 268 F N -0.231 119.650 119.950 -0.114 0.000 2.069 268 F HA -0.200 4.325 4.527 -0.004 0.000 0.298 268 F C 1.872 177.545 175.800 -0.211 0.000 1.113 268 F CA 1.968 59.835 58.000 -0.221 0.000 1.214 268 F CB -0.471 38.301 39.000 -0.381 0.000 0.978 268 F HN 0.204 nan 8.300 nan 0.000 0.474 269 F N 0.324 120.310 119.950 0.061 0.000 2.293 269 F HA -0.133 4.392 4.527 -0.004 0.000 0.300 269 F C 2.516 178.310 175.800 -0.010 0.000 1.086 269 F CA 1.653 59.643 58.000 -0.016 0.000 1.375 269 F CB -1.328 37.731 39.000 0.099 0.000 1.045 269 F HN -0.078 nan 8.300 nan 0.000 0.516 270 T N -0.448 114.245 114.554 0.232 0.000 2.737 270 T HA -0.129 4.219 4.350 -0.004 0.000 0.265 270 T C 2.289 177.042 174.700 0.089 0.000 1.038 270 T CA 1.492 63.726 62.100 0.223 0.000 1.144 270 T CB -0.545 68.596 68.868 0.454 0.000 0.866 270 T HN 0.011 nan 8.240 nan 0.000 0.434 271 V N 1.881 121.809 119.914 0.024 0.000 2.343 271 V HA -0.195 3.923 4.120 -0.004 0.000 0.247 271 V C 2.328 178.294 176.094 -0.213 0.000 1.051 271 V CA 2.135 64.326 62.300 -0.182 0.000 1.036 271 V CB -0.713 30.912 31.823 -0.330 0.000 0.654 271 V HN 0.566 nan 8.190 nan 0.000 0.451 272 D N 0.084 120.311 120.400 -0.288 0.000 2.104 272 D HA -0.211 4.426 4.640 -0.004 0.000 0.194 272 D C 2.049 178.273 176.300 -0.127 0.000 0.994 272 D CA 1.528 55.385 54.000 -0.239 0.000 0.830 272 D CB -0.204 40.419 40.800 -0.295 0.000 0.959 272 D HN 0.259 nan 8.370 nan 0.000 0.452 273 L N 0.601 121.766 121.223 -0.096 0.000 2.042 273 L HA -0.082 4.256 4.340 -0.004 0.000 0.210 273 L C 1.965 178.745 176.870 -0.151 0.000 1.076 273 L CA 1.646 56.375 54.840 -0.185 0.000 0.749 273 L CB -1.218 40.725 42.059 -0.194 0.000 0.893 273 L HN 0.302 nan 8.230 nan 0.000 0.432 274 L N -0.625 120.569 121.223 -0.049 0.000 2.072 274 L HA -0.098 4.240 4.340 -0.004 0.000 0.205 274 L C 2.682 179.590 176.870 0.064 0.000 1.079 274 L CA 0.989 55.864 54.840 0.059 0.000 0.752 274 L CB -0.618 41.543 42.059 0.171 0.000 0.906 274 L HN 0.245 nan 8.230 nan 0.000 0.436 275 E N 0.093 120.304 120.200 0.018 0.000 2.042 275 E HA -0.062 4.285 4.350 -0.004 0.000 0.189 275 E C 1.816 178.402 176.600 -0.023 0.000 0.974 275 E CA 0.889 57.297 56.400 0.013 0.000 0.806 275 E CB -0.221 29.477 29.700 -0.003 0.000 0.769 275 E HN 0.470 nan 8.360 nan 0.000 0.451 276 N N 0.042 118.707 118.700 -0.057 0.000 2.409 276 N HA 0.048 4.786 4.740 -0.004 0.000 0.174 276 N C 1.241 176.704 175.510 -0.078 0.000 1.037 276 N CA 0.963 53.980 53.050 -0.055 0.000 0.898 276 N CB 0.805 39.258 38.487 -0.057 0.000 1.010 276 N HN 0.194 nan 8.380 nan 0.000 0.445 277 G N 0.955 109.656 108.800 -0.165 0.000 2.525 277 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.248 277 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.248 277 G C -0.830 173.842 174.900 -0.381 0.000 1.238 277 G CA -0.396 44.517 45.100 -0.312 0.000 0.926 277 G HN 0.137 nan 8.290 nan 0.000 0.574 278 F N 1.781 121.771 119.950 0.066 0.000 2.404 278 F HA 0.543 5.067 4.527 -0.004 0.000 0.339 278 F C -0.558 175.288 175.800 0.077 0.000 1.105 278 F CA -1.453 56.586 58.000 0.065 0.000 1.087 278 F CB 1.494 40.535 39.000 0.067 0.000 1.143 278 F HN 0.178 nan 8.300 nan 0.000 0.491 279 P HA -0.224 nan 4.420 nan 0.000 0.217 279 P C 0.825 178.308 177.300 0.306 0.000 1.158 279 P CA 1.577 64.820 63.100 0.237 0.000 0.887 279 P CB 0.218 31.994 31.700 0.128 0.000 0.792 280 N N -1.265 117.598 118.700 0.272 0.000 2.336 280 N HA 0.146 4.884 4.740 -0.004 0.000 0.189 280 N C 0.816 176.431 175.510 0.176 0.000 1.113 280 N CA 0.998 54.186 53.050 0.232 0.000 0.858 280 N CB 0.365 38.962 38.487 0.184 0.000 0.970 280 N HN 0.154 nan 8.380 nan 0.000 0.471 281 G N -0.599 108.323 108.800 0.203 0.000 2.690 281 G HA2 0.248 4.205 3.960 -0.004 0.000 0.686 281 G HA3 0.248 4.205 3.960 -0.004 0.000 0.686 281 G C -0.090 174.928 174.900 0.197 0.000 1.277 281 G CA -0.501 44.702 45.100 0.171 0.000 0.799 281 G HN 0.596 nan 8.290 nan 0.000 0.613 282 G N 0.594 109.513 108.800 0.198 0.000 2.334 282 G HA2 0.678 4.635 3.960 -0.004 0.000 0.249 282 G HA3 0.678 4.635 3.960 -0.004 0.000 0.249 282 G C -2.788 172.254 174.900 0.238 0.000 1.327 282 G CA 0.510 45.726 45.100 0.194 0.000 0.979 282 G HN 1.456 nan 8.290 nan 0.000 0.471 283 P HA 0.524 nan 4.420 nan 0.000 0.272 283 P C -0.885 176.571 177.300 0.261 0.000 1.230 283 P CA -0.082 63.171 63.100 0.254 0.000 0.788 283 P CB 0.827 32.673 31.700 0.243 0.000 0.949 284 K N 0.686 121.182 120.400 0.161 0.000 2.435 284 K HA 0.301 4.619 4.320 -0.004 0.000 0.251 284 K C -1.302 175.379 176.600 0.136 0.000 0.954 284 K CA -0.712 55.639 56.287 0.106 0.000 0.820 284 K CB 2.338 34.871 32.500 0.054 0.000 1.292 284 K HN 0.488 nan 8.250 nan 0.000 0.436 285 Y N 0.513 120.818 120.300 0.009 0.000 2.335 285 Y HA 0.210 4.758 4.550 -0.004 0.000 0.339 285 Y C 0.367 176.267 175.900 -0.001 0.000 0.987 285 Y CA 0.298 58.408 58.100 0.017 0.000 1.140 285 Y CB 1.623 40.091 38.460 0.013 0.000 1.173 285 Y HN 0.563 nan 8.280 nan 0.000 0.486 286 T N 4.844 119.020 114.554 -0.631 0.000 3.200 286 T HA 0.307 4.654 4.350 -0.004 0.000 0.284 286 T C 0.518 174.807 174.700 -0.685 0.000 1.009 286 T CA 0.309 62.101 62.100 -0.512 0.000 0.907 286 T CB -0.614 68.112 68.868 -0.238 0.000 1.120 286 T HN 0.936 nan 8.240 nan 0.000 0.534 287 G N 2.462 110.478 108.800 -1.306 0.000 2.508 287 G HA2 0.546 4.504 3.960 -0.004 0.000 0.278 287 G HA3 0.546 4.504 3.960 -0.004 0.000 0.278 287 G C -2.563 172.079 174.900 -0.430 0.000 1.389 287 G CA -1.020 43.641 45.100 -0.731 0.000 1.050 287 G HN 0.146 nan 8.290 nan 0.000 0.522 288 P HA 0.375 nan 4.420 nan 0.000 0.276 288 P C -1.056 176.181 177.300 -0.106 0.000 1.244 288 P CA -0.577 62.440 63.100 -0.138 0.000 0.801 288 P CB 1.217 32.870 31.700 -0.079 0.000 1.006 289 R N 1.062 121.451 120.500 -0.185 0.000 2.233 289 R HA 0.314 4.651 4.340 -0.004 0.000 0.334 289 R C 0.270 176.171 176.300 -0.665 0.000 1.037 289 R CA -0.238 55.626 56.100 -0.393 0.000 0.920 289 R CB -0.546 29.495 30.300 -0.432 0.000 1.137 289 R HN 0.529 nan 8.270 nan 0.000 0.492 290 H N 3.253 121.876 119.070 -0.744 0.000 2.458 290 H HA 0.298 4.852 4.556 -0.004 0.000 0.330 290 H C -0.882 173.961 175.328 -0.808 0.000 1.111 290 H CA -0.682 54.973 56.048 -0.655 0.000 1.245 290 H CB 0.783 30.376 29.762 -0.281 0.000 1.456 290 H HN 0.300 nan 8.280 nan 0.000 0.488 291 F N 3.351 122.745 119.950 -0.926 0.000 2.332 291 F HA 0.099 4.623 4.527 -0.004 0.000 0.368 291 F C 0.367 175.782 175.800 -0.642 0.000 1.110 291 F CA -0.940 56.602 58.000 -0.763 0.000 1.087 291 F CB 0.906 39.340 39.000 -0.943 0.000 1.235 291 F HN 0.499 nan 8.300 nan 0.000 0.470 292 D N 4.416 124.695 120.400 -0.202 0.000 2.518 292 D HA 0.157 4.794 4.640 -0.004 0.000 0.230 292 D C -0.884 175.446 176.300 0.050 0.000 1.138 292 D CA -0.072 53.889 54.000 -0.065 0.000 0.964 292 D CB -0.135 40.733 40.800 0.112 0.000 1.011 292 D HN 0.344 nan 8.370 nan 0.000 0.517 293 Y N -0.356 119.852 120.300 -0.154 0.000 2.698 293 Y HA 0.720 5.267 4.550 -0.004 0.000 0.332 293 Y C -1.329 174.479 175.900 -0.153 0.000 1.119 293 Y CA -1.516 56.499 58.100 -0.141 0.000 1.109 293 Y CB 1.151 39.535 38.460 -0.126 0.000 1.308 293 Y HN -0.138 nan 8.280 nan 0.000 0.499 294 K N 1.864 121.823 120.400 -0.735 0.000 2.541 294 K HA 0.422 4.740 4.320 -0.004 0.000 0.250 294 K C -3.088 173.280 176.600 -0.387 0.000 0.950 294 K CA -1.985 53.876 56.287 -0.710 0.000 0.805 294 K CB 2.229 34.222 32.500 -0.844 0.000 1.166 294 K HN 0.384 nan 8.250 nan 0.000 0.430 295 P HA 0.035 nan 4.420 nan 0.000 0.267 295 P C -0.758 176.657 177.300 0.192 0.000 1.209 295 P CA -0.097 63.006 63.100 0.004 0.000 0.763 295 P CB 0.707 32.354 31.700 -0.088 0.000 0.816 296 S N 3.273 119.069 115.700 0.161 0.000 2.593 296 S HA -0.076 4.392 4.470 -0.004 0.000 0.300 296 S C 1.736 176.426 174.600 0.151 0.000 1.267 296 S CA -0.234 58.083 58.200 0.195 0.000 1.065 296 S CB 0.179 63.457 63.200 0.129 0.000 0.807 296 S HN 0.520 nan 8.310 nan 0.000 0.499 297 R N 2.211 122.826 120.500 0.191 0.000 2.193 297 R HA -0.127 4.211 4.340 -0.004 0.000 0.229 297 R C 1.688 177.964 176.300 -0.040 0.000 1.110 297 R CA 1.870 57.963 56.100 -0.012 0.000 0.988 297 R CB -1.315 28.922 30.300 -0.105 0.000 0.871 297 R HN 0.732 nan 8.270 nan 0.000 0.458 298 T N -2.001 112.557 114.554 0.006 0.000 2.962 298 T HA -0.045 4.302 4.350 -0.004 0.000 0.270 298 T C 0.094 174.784 174.700 -0.016 0.000 1.088 298 T CA 0.663 62.762 62.100 -0.002 0.000 1.127 298 T CB -0.162 68.720 68.868 0.024 0.000 0.883 298 T HN 0.172 nan 8.240 nan 0.000 0.493 299 D N 1.058 121.442 120.400 -0.026 0.000 2.193 299 D HA 0.609 5.247 4.640 -0.004 0.000 0.249 299 D C 0.690 176.935 176.300 -0.091 0.000 1.034 299 D CA -0.226 53.751 54.000 -0.038 0.000 0.902 299 D CB 1.277 42.065 40.800 -0.020 0.000 1.182 299 D HN 0.334 nan 8.370 nan 0.000 0.436 300 G N -0.231 108.533 108.800 -0.060 0.000 2.510 300 G HA2 0.058 4.016 3.960 -0.004 0.000 0.280 300 G HA3 0.058 4.016 3.960 -0.004 0.000 0.280 300 G C 0.257 175.090 174.900 -0.111 0.000 1.386 300 G CA -0.230 44.832 45.100 -0.063 0.000 1.047 300 G HN 0.494 nan 8.290 nan 0.000 0.527 301 Y N -0.443 119.846 120.300 -0.018 0.000 2.384 301 Y HA -0.105 4.442 4.550 -0.004 0.000 0.289 301 Y C 2.594 178.509 175.900 0.026 0.000 1.152 301 Y CA 1.615 59.696 58.100 -0.032 0.000 1.258 301 Y CB 0.200 38.705 38.460 0.075 0.000 0.979 301 Y HN 0.329 nan 8.280 nan 0.000 0.549 302 D N -1.109 119.407 120.400 0.192 0.000 2.144 302 D HA -0.115 4.522 4.640 -0.004 0.000 0.200 302 D C 2.398 178.759 176.300 0.101 0.000 0.978 302 D CA 1.349 55.461 54.000 0.186 0.000 0.833 302 D CB -0.675 40.211 40.800 0.144 0.000 0.961 302 D HN 0.402 nan 8.370 nan 0.000 0.470 303 G N 0.835 109.648 108.800 0.021 0.000 2.421 303 G HA2 -0.210 3.747 3.960 -0.004 0.000 0.216 303 G HA3 -0.210 3.747 3.960 -0.004 0.000 0.216 303 G C 1.868 176.723 174.900 -0.075 0.000 1.171 303 G CA 1.018 46.110 45.100 -0.014 0.000 0.775 303 G HN 0.228 nan 8.290 nan 0.000 0.543 304 V N -0.050 119.722 119.914 -0.236 0.000 2.252 304 V HA -0.237 3.881 4.120 -0.004 0.000 0.249 304 V C 2.480 178.332 176.094 -0.404 0.000 1.056 304 V CA 2.095 64.123 62.300 -0.452 0.000 1.022 304 V CB -0.899 30.429 31.823 -0.824 0.000 0.641 304 V HN 0.643 nan 8.190 nan 0.000 0.445 305 W N -0.132 121.214 121.300 0.077 0.000 2.425 305 W HA -0.060 4.597 4.660 -0.004 0.000 0.277 305 W C 2.275 178.802 176.519 0.012 0.000 1.231 305 W CA 0.613 57.980 57.345 0.037 0.000 1.248 305 W CB -0.501 28.989 29.460 0.049 0.000 1.117 305 W HN 0.217 nan 8.180 nan 0.000 0.568 306 D N 0.263 120.758 120.400 0.158 0.000 2.097 306 D HA -0.200 4.437 4.640 -0.004 0.000 0.195 306 D C 2.370 178.695 176.300 0.042 0.000 0.989 306 D CA 2.309 56.364 54.000 0.093 0.000 0.827 306 D CB -0.789 40.055 40.800 0.073 0.000 0.966 306 D HN 0.136 nan 8.370 nan 0.000 0.456 307 S N 0.554 116.274 115.700 0.032 0.000 2.368 307 S HA -0.088 4.379 4.470 -0.004 0.000 0.224 307 S C 2.220 176.755 174.600 -0.108 0.000 1.029 307 S CA 1.436 59.636 58.200 0.000 0.000 0.988 307 S CB -0.432 62.874 63.200 0.177 0.000 0.838 307 S HN 0.226 nan 8.310 nan 0.000 0.462 308 A N 2.601 125.417 122.820 -0.008 0.000 1.908 308 A HA -0.114 4.204 4.320 -0.004 0.000 0.218 308 A C 2.322 179.864 177.584 -0.070 0.000 1.181 308 A CA 1.660 53.644 52.037 -0.088 0.000 0.627 308 A CB -0.587 18.289 19.000 -0.206 0.000 0.818 308 A HN 0.490 nan 8.150 nan 0.000 0.445 309 K N -0.482 119.901 120.400 -0.028 0.000 2.057 309 K HA -0.021 4.297 4.320 -0.004 0.000 0.206 309 K C 2.339 178.897 176.600 -0.069 0.000 1.050 309 K CA 1.175 57.460 56.287 -0.003 0.000 0.935 309 K CB -0.590 31.931 32.500 0.036 0.000 0.715 309 K HN 0.447 nan 8.250 nan 0.000 0.439 310 A N 2.370 125.128 122.820 -0.103 0.000 1.940 310 A HA -0.198 4.119 4.320 -0.004 0.000 0.219 310 A C 1.939 179.351 177.584 -0.288 0.000 1.176 310 A CA 1.551 53.508 52.037 -0.133 0.000 0.631 310 A CB -0.482 18.458 19.000 -0.099 0.000 0.814 310 A HN 0.322 nan 8.150 nan 0.000 0.446 311 N N -0.491 117.895 118.700 -0.522 0.000 2.120 311 N HA -0.140 4.597 4.740 -0.004 0.000 0.188 311 N C 1.857 176.851 175.510 -0.860 0.000 1.024 311 N CA 1.792 54.301 53.050 -0.902 0.000 0.852 311 N CB -0.303 37.201 38.487 -1.638 0.000 1.003 311 N HN 0.542 nan 8.380 nan 0.000 0.424 312 M N 0.493 119.708 119.600 -0.642 0.000 2.099 312 M HA -0.081 4.397 4.480 -0.004 0.000 0.262 312 M C 2.304 178.527 176.300 -0.128 0.000 1.067 312 M CA 1.031 56.040 55.300 -0.484 0.000 1.124 312 M CB -0.220 32.298 32.600 -0.136 0.000 1.353 312 M HN 0.014 nan 8.290 nan 0.000 0.410 313 S N 0.492 116.161 115.700 -0.051 0.000 2.359 313 S HA -0.171 4.296 4.470 -0.004 0.000 0.222 313 S C 1.898 176.533 174.600 0.058 0.000 1.038 313 S CA 1.355 59.574 58.200 0.031 0.000 1.051 313 S CB -0.252 62.958 63.200 0.016 0.000 0.944 313 S HN 0.354 nan 8.310 nan 0.000 0.433 314 M N 0.059 119.671 119.600 0.020 0.000 2.073 314 M HA -0.136 4.342 4.480 -0.004 0.000 0.258 314 M C 2.046 178.446 176.300 0.166 0.000 1.070 314 M CA 1.671 57.001 55.300 0.051 0.000 1.103 314 M CB -1.413 31.186 32.600 -0.002 0.000 1.321 314 M HN 0.407 nan 8.290 nan 0.000 0.405 315 Y N 0.805 121.180 120.300 0.125 0.000 2.224 315 Y HA -0.192 4.355 4.550 -0.004 0.000 0.289 315 Y C 2.174 178.206 175.900 0.220 0.000 1.146 315 Y CA 1.651 59.902 58.100 0.251 0.000 1.182 315 Y CB -0.321 38.237 38.460 0.164 0.000 0.983 315 Y HN 0.141 nan 8.280 nan 0.000 0.524 316 L N -0.983 120.480 121.223 0.400 0.000 2.179 316 L HA -0.170 4.167 4.340 -0.004 0.000 0.208 316 L C 2.215 179.193 176.870 0.179 0.000 1.096 316 L CA 0.719 55.755 54.840 0.326 0.000 0.779 316 L CB -0.487 41.764 42.059 0.320 0.000 0.922 316 L HN 0.222 nan 8.230 nan 0.000 0.443 317 L N -0.664 120.639 121.223 0.135 0.000 2.072 317 L HA -0.175 4.162 4.340 -0.004 0.000 0.205 317 L C 2.456 179.380 176.870 0.089 0.000 1.079 317 L CA 1.047 55.943 54.840 0.093 0.000 0.752 317 L CB -0.536 41.560 42.059 0.062 0.000 0.906 317 L HN 0.225 nan 8.230 nan 0.000 0.436 318 L N 0.020 121.289 121.223 0.077 0.000 2.046 318 L HA -0.218 4.120 4.340 -0.004 0.000 0.208 318 L C 2.747 179.627 176.870 0.018 0.000 1.077 318 L CA 1.307 56.195 54.840 0.080 0.000 0.747 318 L CB -0.511 41.568 42.059 0.034 0.000 0.896 318 L HN 0.253 nan 8.230 nan 0.000 0.432 319 K N 0.345 120.724 120.400 -0.035 0.000 2.044 319 K HA -0.282 4.036 4.320 -0.004 0.000 0.210 319 K C 2.113 178.731 176.600 0.030 0.000 1.049 319 K CA 1.918 58.183 56.287 -0.037 0.000 0.927 319 K CB -0.063 32.478 32.500 0.068 0.000 0.713 319 K HN 0.280 nan 8.250 nan 0.000 0.443 320 E N 0.301 120.547 120.200 0.077 0.000 2.051 320 E HA -0.221 4.126 4.350 -0.004 0.000 0.192 320 E C 2.006 178.679 176.600 0.122 0.000 0.991 320 E CA 1.300 57.756 56.400 0.092 0.000 0.799 320 E CB 0.103 29.860 29.700 0.095 0.000 0.748 320 E HN 0.279 nan 8.360 nan 0.000 0.449 321 R N -0.125 120.474 120.500 0.166 0.000 2.115 321 R HA -0.002 4.336 4.340 -0.004 0.000 0.226 321 R C 2.280 178.793 176.300 0.356 0.000 1.100 321 R CA 0.959 57.225 56.100 0.276 0.000 0.980 321 R CB -0.132 30.333 30.300 0.274 0.000 0.875 321 R HN 0.139 nan 8.270 nan 0.000 0.445 322 A N 0.847 123.761 122.820 0.157 0.000 1.968 322 A HA -0.018 4.299 4.320 -0.004 0.000 0.217 322 A C 2.040 179.642 177.584 0.030 0.000 1.169 322 A CA 0.830 52.816 52.037 -0.086 0.000 0.638 322 A CB -0.258 18.451 19.000 -0.485 0.000 0.812 322 A HN 0.145 nan 8.150 nan 0.000 0.446 323 L N -0.966 120.278 121.223 0.034 0.000 2.072 323 L HA -0.101 4.236 4.340 -0.004 0.000 0.205 323 L C 3.054 179.944 176.870 0.033 0.000 1.079 323 L CA 1.018 55.870 54.840 0.021 0.000 0.752 323 L CB -0.571 41.503 42.059 0.025 0.000 0.906 323 L HN 0.408 nan 8.230 nan 0.000 0.436 324 A N -0.077 122.794 122.820 0.085 0.000 1.969 324 A HA -0.248 4.070 4.320 -0.004 0.000 0.218 324 A C 2.135 179.683 177.584 -0.061 0.000 1.169 324 A CA 1.293 53.388 52.037 0.096 0.000 0.635 324 A CB -0.686 18.441 19.000 0.211 0.000 0.810 324 A HN 0.425 nan 8.150 nan 0.000 0.445 325 F N 0.699 120.445 119.950 -0.340 0.000 2.113 325 F HA -0.108 4.417 4.527 -0.004 0.000 0.297 325 F C 2.155 177.790 175.800 -0.276 0.000 1.103 325 F CA 1.684 59.303 58.000 -0.635 0.000 1.248 325 F CB -0.173 38.723 39.000 -0.172 0.000 0.999 325 F HN 0.044 nan 8.300 nan 0.000 0.475 326 R N 0.709 120.935 120.500 -0.457 0.000 2.153 326 R HA 0.148 4.485 4.340 -0.004 0.000 0.218 326 R C 2.268 178.438 176.300 -0.217 0.000 1.072 326 R CA 0.973 56.810 56.100 -0.439 0.000 0.990 326 R CB -1.573 28.570 30.300 -0.263 0.000 0.889 326 R HN 0.433 nan 8.270 nan 0.000 0.452 327 A N 1.035 123.774 122.820 -0.135 0.000 2.016 327 A HA -0.078 4.239 4.320 -0.004 0.000 0.217 327 A C 0.649 178.212 177.584 -0.035 0.000 1.162 327 A CA 0.220 52.222 52.037 -0.058 0.000 0.662 327 A CB -0.238 18.752 19.000 -0.018 0.000 0.812 327 A HN 0.119 nan 8.150 nan 0.000 0.450 328 D N 0.326 120.695 120.400 -0.052 0.000 2.382 328 D HA 0.113 4.750 4.640 -0.004 0.000 0.259 328 D C -1.411 174.902 176.300 0.023 0.000 1.224 328 D CA -1.961 52.053 54.000 0.024 0.000 0.894 328 D CB 1.079 41.939 40.800 0.101 0.000 1.127 328 D HN 0.096 nan 8.370 nan 0.000 0.487 329 P HA -0.130 nan 4.420 nan 0.000 0.218 329 P C 0.783 178.120 177.300 0.063 0.000 1.149 329 P CA 1.060 64.186 63.100 0.045 0.000 0.817 329 P CB 0.375 32.098 31.700 0.039 0.000 0.785 330 E N -0.518 119.732 120.200 0.084 0.000 2.152 330 E HA -0.074 4.274 4.350 -0.004 0.000 0.192 330 E C 2.050 178.716 176.600 0.109 0.000 0.983 330 E CA 0.681 57.139 56.400 0.097 0.000 0.818 330 E CB -0.535 29.232 29.700 0.111 0.000 0.758 330 E HN 0.018 nan 8.360 nan 0.000 0.467 331 V N 1.157 121.133 119.914 0.102 0.000 2.358 331 V HA -0.265 3.852 4.120 -0.004 0.000 0.246 331 V C 2.203 178.325 176.094 0.047 0.000 1.047 331 V CA 1.719 64.063 62.300 0.074 0.000 1.035 331 V CB -0.441 31.347 31.823 -0.058 0.000 0.658 331 V HN 0.264 nan 8.190 nan 0.000 0.452 332 Q N -0.161 119.669 119.800 0.051 0.000 2.084 332 Q HA -0.289 4.049 4.340 -0.004 0.000 0.202 332 Q C 2.314 178.433 176.000 0.199 0.000 0.978 332 Q CA 2.088 57.976 55.803 0.141 0.000 0.844 332 Q CB -0.161 28.635 28.738 0.097 0.000 0.898 332 Q HN 0.829 nan 8.270 nan 0.000 0.426 333 E N 0.532 120.811 120.200 0.133 0.000 2.072 333 E HA -0.152 4.195 4.350 -0.004 0.000 0.190 333 E C 1.940 178.609 176.600 0.114 0.000 0.982 333 E CA 0.945 57.417 56.400 0.121 0.000 0.803 333 E CB -0.127 29.622 29.700 0.083 0.000 0.755 333 E HN 0.282 nan 8.360 nan 0.000 0.453 334 A N 1.162 124.046 122.820 0.106 0.000 1.883 334 A HA -0.191 4.127 4.320 -0.004 0.000 0.217 334 A C 2.275 179.912 177.584 0.089 0.000 1.186 334 A CA 1.956 54.055 52.037 0.103 0.000 0.624 334 A CB -0.630 18.450 19.000 0.133 0.000 0.822 334 A HN 0.379 nan 8.150 nan 0.000 0.444 335 M N -0.878 118.763 119.600 0.068 0.000 2.159 335 M HA -0.143 4.334 4.480 -0.004 0.000 0.263 335 M C 2.265 178.509 176.300 -0.093 0.000 1.063 335 M CA 1.827 57.089 55.300 -0.064 0.000 1.110 335 M CB -0.241 32.215 32.600 -0.239 0.000 1.374 335 M HN 0.387 nan 8.290 nan 0.000 0.411 336 K N -0.163 120.323 120.400 0.143 0.000 2.062 336 K HA -0.101 4.217 4.320 -0.004 0.000 0.205 336 K C 1.787 178.459 176.600 0.120 0.000 1.051 336 K CA 1.549 57.995 56.287 0.264 0.000 0.941 336 K CB -0.056 32.648 32.500 0.341 0.000 0.719 336 K HN 0.252 nan 8.250 nan 0.000 0.440 337 T N 0.756 115.352 114.554 0.070 0.000 2.684 337 T HA -0.092 4.255 4.350 -0.004 0.000 0.267 337 T C 1.859 176.542 174.700 -0.028 0.000 1.036 337 T CA 1.798 63.905 62.100 0.012 0.000 1.148 337 T CB -0.184 68.686 68.868 0.003 0.000 0.863 337 T HN 0.214 nan 8.240 nan 0.000 0.436 338 S N 0.011 115.708 115.700 -0.006 0.000 2.507 338 S HA 0.226 4.694 4.470 -0.004 0.000 0.235 338 S C 1.727 176.393 174.600 0.110 0.000 0.988 338 S CA 0.697 58.887 58.200 -0.016 0.000 0.944 338 S CB -0.347 62.903 63.200 0.083 0.000 0.762 338 S HN 0.816 nan 8.310 nan 0.000 0.526 339 G N 0.680 109.533 108.800 0.088 0.000 2.137 339 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.237 339 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.237 339 G C 0.684 175.626 174.900 0.070 0.000 1.002 339 G CA 0.282 45.456 45.100 0.123 0.000 0.702 339 G HN 0.381 nan 8.290 nan 0.000 0.515 340 V N -0.451 119.417 119.914 -0.076 0.000 2.343 340 V HA -0.111 4.006 4.120 -0.004 0.000 0.247 340 V C 2.482 178.433 176.094 -0.239 0.000 1.051 340 V CA 2.633 64.801 62.300 -0.221 0.000 1.036 340 V CB -0.672 30.930 31.823 -0.369 0.000 0.654 340 V HN 0.414 nan 8.190 nan 0.000 0.451 341 F N 0.377 120.375 119.950 0.080 0.000 2.187 341 F HA -0.010 4.514 4.527 -0.004 0.000 0.295 341 F C 2.436 178.271 175.800 0.058 0.000 1.091 341 F CA 1.199 59.234 58.000 0.059 0.000 1.308 341 F CB -0.865 38.163 39.000 0.047 0.000 1.030 341 F HN 0.130 nan 8.300 nan 0.000 0.487 342 E N 0.608 120.931 120.200 0.204 0.000 2.171 342 E HA -0.248 4.100 4.350 -0.004 0.000 0.197 342 E C 2.142 178.807 176.600 0.108 0.000 0.997 342 E CA 0.846 57.332 56.400 0.143 0.000 0.810 342 E CB -0.265 29.514 29.700 0.132 0.000 0.738 342 E HN 0.305 nan 8.360 nan 0.000 0.467 343 L N -0.007 121.268 121.223 0.088 0.000 2.191 343 L HA -0.046 4.292 4.340 -0.004 0.000 0.212 343 L C 2.079 178.974 176.870 0.041 0.000 1.103 343 L CA 2.026 56.897 54.840 0.050 0.000 0.769 343 L CB -0.611 41.459 42.059 0.019 0.000 0.908 343 L HN 0.185 nan 8.230 nan 0.000 0.438 344 G N -1.267 107.575 108.800 0.071 0.000 2.471 344 G HA2 -0.139 3.818 3.960 -0.004 0.000 0.219 344 G HA3 -0.139 3.818 3.960 -0.004 0.000 0.219 344 G C 0.528 175.467 174.900 0.064 0.000 1.125 344 G CA -0.006 45.137 45.100 0.073 0.000 0.775 344 G HN 0.481 nan 8.290 nan 0.000 0.548 345 E N 1.295 121.534 120.200 0.066 0.000 2.338 345 E HA 0.340 4.688 4.350 -0.004 0.000 0.272 345 E C 0.529 177.152 176.600 0.038 0.000 1.029 345 E CA -0.259 56.172 56.400 0.052 0.000 0.872 345 E CB 0.759 30.493 29.700 0.057 0.000 1.015 345 E HN 0.217 nan 8.360 nan 0.000 0.417 346 T N 0.189 114.761 114.554 0.031 0.000 2.903 346 T HA -0.016 4.331 4.350 -0.004 0.000 0.314 346 T C 1.098 175.810 174.700 0.019 0.000 1.078 346 T CA -0.387 61.726 62.100 0.022 0.000 1.114 346 T CB 1.057 69.936 68.868 0.019 0.000 0.987 346 T HN 0.350 nan 8.240 nan 0.000 0.548 347 T N 1.656 116.216 114.554 0.011 0.000 2.770 347 T HA 0.097 4.445 4.350 -0.004 0.000 0.263 347 T C 0.889 175.590 174.700 0.002 0.000 1.039 347 T CA 0.742 62.844 62.100 0.004 0.000 1.142 347 T CB -0.311 68.552 68.868 -0.008 0.000 0.868 347 T HN 0.435 nan 8.240 nan 0.000 0.435 348 L N 2.242 123.466 121.223 0.001 0.000 2.375 348 L HA 0.295 4.633 4.340 -0.004 0.000 0.271 348 L C 0.365 177.239 176.870 0.007 0.000 1.107 348 L CA -0.860 53.980 54.840 -0.000 0.000 0.806 348 L CB 0.494 42.551 42.059 -0.004 0.000 1.146 348 L HN 0.188 nan 8.230 nan 0.000 0.447 349 N N 1.233 119.937 118.700 0.007 0.000 2.503 349 N HA 0.224 4.962 4.740 -0.004 0.000 0.267 349 N C -0.144 175.371 175.510 0.008 0.000 1.214 349 N CA -0.398 52.659 53.050 0.011 0.000 0.959 349 N CB 1.089 39.584 38.487 0.013 0.000 1.142 349 N HN 0.658 nan 8.380 nan 0.000 0.455 350 A N 0.357 123.182 122.820 0.009 0.000 2.545 350 A HA 0.378 4.696 4.320 -0.004 0.000 0.253 350 A C 1.409 178.996 177.584 0.006 0.000 1.074 350 A CA 0.711 52.753 52.037 0.008 0.000 0.760 350 A CB -0.973 18.031 19.000 0.008 0.000 1.005 350 A HN 0.950 nan 8.150 nan 0.000 0.506 351 G N 1.421 110.223 108.800 0.004 0.000 2.234 351 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.260 351 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.260 351 G C 0.264 175.165 174.900 0.002 0.000 0.987 351 G CA 0.564 45.666 45.100 0.003 0.000 0.625 351 G HN 1.092 nan 8.290 nan 0.000 0.532 352 E N 1.364 121.565 120.200 0.002 0.000 2.360 352 E HA 0.503 4.851 4.350 -0.004 0.000 0.269 352 E C 0.928 177.526 176.600 -0.004 0.000 1.022 352 E CA 0.275 56.675 56.400 0.000 0.000 0.887 352 E CB 0.447 30.148 29.700 0.001 0.000 0.990 352 E HN 0.534 nan 8.360 nan 0.000 0.426 353 S N 2.917 118.613 115.700 -0.006 0.000 2.722 353 S HA 0.528 4.995 4.470 -0.004 0.000 0.292 353 S C 0.980 175.570 174.600 -0.015 0.000 1.135 353 S CA -0.205 57.989 58.200 -0.010 0.000 1.003 353 S CB 1.675 64.870 63.200 -0.008 0.000 1.067 353 S HN 0.623 nan 8.310 nan 0.000 0.546 354 A N 1.674 124.481 122.820 -0.020 0.000 1.865 354 A HA 0.120 4.437 4.320 -0.004 0.000 0.217 354 A C 2.425 179.990 177.584 -0.031 0.000 1.191 354 A CA 2.134 54.152 52.037 -0.031 0.000 0.623 354 A CB -1.824 17.155 19.000 -0.034 0.000 0.826 354 A HN 1.438 nan 8.150 nan 0.000 0.444 355 A N 0.059 122.865 122.820 -0.023 0.000 1.865 355 A HA -0.220 4.097 4.320 -0.004 0.000 0.217 355 A C 1.788 179.364 177.584 -0.013 0.000 1.191 355 A CA 2.017 54.043 52.037 -0.019 0.000 0.623 355 A CB -0.802 18.190 19.000 -0.013 0.000 0.826 355 A HN 0.508 nan 8.150 nan 0.000 0.444 356 D N -0.290 120.106 120.400 -0.008 0.000 2.137 356 D HA -0.193 4.445 4.640 -0.004 0.000 0.189 356 D C 1.900 178.200 176.300 -0.001 0.000 0.998 356 D CA 1.753 55.752 54.000 -0.002 0.000 0.839 356 D CB -0.787 40.013 40.800 0.000 0.000 0.962 356 D HN 0.382 nan 8.370 nan 0.000 0.446 357 L N 0.070 121.288 121.223 -0.008 0.000 1.937 357 L HA -0.077 4.261 4.340 -0.004 0.000 0.213 357 L C 1.626 178.485 176.870 -0.018 0.000 1.077 357 L CA 1.568 56.402 54.840 -0.011 0.000 0.758 357 L CB -0.464 41.581 42.059 -0.024 0.000 0.888 357 L HN 0.086 nan 8.230 nan 0.000 0.433 358 M N 0.202 119.779 119.600 -0.039 0.000 2.368 358 M HA -0.390 4.087 4.480 -0.004 0.000 0.193 358 M C 0.164 176.416 176.300 -0.080 0.000 0.434 358 M CA 1.663 56.926 55.300 -0.062 0.000 0.418 358 M CB -1.450 31.118 32.600 -0.054 0.000 1.401 358 M HN 0.843 nan 8.290 nan 0.000 0.859 359 N N -0.871 117.789 118.700 -0.068 0.000 2.565 359 N HA -0.070 4.667 4.740 -0.004 0.000 0.236 359 N C -0.665 174.876 175.510 0.052 0.000 1.542 359 N CA 0.308 53.334 53.050 -0.040 0.000 2.933 359 N CB 0.181 38.535 38.487 -0.221 0.000 1.489 359 N HN 0.658 nan 8.380 nan 0.000 1.057 360 D N 0.825 121.264 120.400 0.066 0.000 10.932 360 D HA -0.191 4.446 4.640 -0.004 0.000 0.349 360 D C -1.073 175.289 176.300 0.103 0.000 3.102 360 D CA 1.105 55.146 54.000 0.069 0.000 2.662 360 D CB -0.361 40.464 40.800 0.041 0.000 1.154 360 D HN 0.013 nan 8.370 nan 0.000 0.928 361 S N 2.120 117.882 115.700 0.103 0.000 2.745 361 S HA 0.692 5.159 4.470 -0.004 0.000 0.283 361 S C 0.542 175.203 174.600 0.102 0.000 1.170 361 S CA 1.043 59.315 58.200 0.121 0.000 1.119 361 S CB 0.169 63.445 63.200 0.127 0.000 1.035 361 S HN 1.795 nan 8.310 nan 0.000 0.483 362 A N 3.458 126.351 122.820 0.122 0.000 1.256 362 A HA -0.171 4.147 4.320 -0.004 0.000 0.215 362 A C 1.362 179.046 177.584 0.167 0.000 0.696 362 A CA 1.192 53.305 52.037 0.127 0.000 1.098 362 A CB -2.257 16.793 19.000 0.083 0.000 1.470 362 A HN 1.624 nan 8.150 nan 0.000 0.723 363 S N -1.751 114.012 115.700 0.104 0.000 2.539 363 S HA 0.622 5.089 4.470 -0.004 0.000 0.221 363 S C 0.837 175.434 174.600 -0.005 0.000 0.987 363 S CA 0.965 59.157 58.200 -0.014 0.000 0.929 363 S CB 0.312 63.482 63.200 -0.051 0.000 0.832 363 S HN 1.357 nan 8.310 nan 0.000 0.492 364 F N 1.715 121.641 119.950 -0.039 0.000 1.996 364 F HA 0.673 5.198 4.527 -0.004 0.000 0.222 364 F C 2.194 178.041 175.800 0.077 0.000 1.203 364 F CA 0.342 58.336 58.000 -0.010 0.000 1.296 364 F CB -0.335 38.651 39.000 -0.024 0.000 1.782 364 F HN 0.067 nan 8.300 nan 0.000 0.334 365 A N 0.321 123.003 122.820 -0.230 0.000 1.865 365 A HA -0.018 4.300 4.320 -0.004 0.000 0.217 365 A C 2.015 179.532 177.584 -0.112 0.000 1.191 365 A CA 1.914 53.803 52.037 -0.246 0.000 0.623 365 A CB -1.747 17.217 19.000 -0.060 0.000 0.826 365 A HN 0.619 nan 8.150 nan 0.000 0.444 366 G N -2.074 106.724 108.800 -0.003 0.000 3.383 366 G HA2 0.362 4.319 3.960 -0.004 0.000 0.251 366 G HA3 0.362 4.319 3.960 -0.004 0.000 0.251 366 G C -0.021 174.919 174.900 0.067 0.000 1.203 366 G CA -0.405 44.706 45.100 0.018 0.000 0.852 366 G HN 0.264 nan 8.290 nan 0.000 0.531 367 F N 1.374 121.278 119.950 -0.076 0.000 2.443 367 F HA 0.368 4.893 4.527 -0.004 0.000 0.353 367 F C -0.169 175.603 175.800 -0.047 0.000 1.101 367 F CA -1.706 56.268 58.000 -0.043 0.000 1.226 367 F CB 1.386 40.371 39.000 -0.024 0.000 1.140 367 F HN -0.032 nan 8.300 nan 0.000 0.557 368 D N 4.878 124.861 120.400 -0.695 0.000 2.456 368 D HA 0.347 4.984 4.640 -0.004 0.000 0.219 368 D C 0.629 176.535 176.300 -0.657 0.000 1.126 368 D CA 0.138 53.847 54.000 -0.486 0.000 0.890 368 D CB 1.184 41.788 40.800 -0.326 0.000 1.025 368 D HN 0.645 nan 8.370 nan 0.000 0.511 369 A N 4.449 127.087 122.820 -0.304 0.000 1.897 369 A HA -0.128 4.189 4.320 -0.004 0.000 0.215 369 A C 1.837 179.379 177.584 -0.069 0.000 1.181 369 A CA 0.873 52.869 52.037 -0.068 0.000 0.620 369 A CB -0.193 18.890 19.000 0.138 0.000 0.821 369 A HN 0.571 nan 8.150 nan 0.000 0.443 370 E N 0.497 120.650 120.200 -0.079 0.000 2.110 370 E HA -0.149 4.198 4.350 -0.004 0.000 0.193 370 E C 2.174 178.726 176.600 -0.081 0.000 0.988 370 E CA 1.284 57.651 56.400 -0.056 0.000 0.804 370 E CB -0.640 29.029 29.700 -0.050 0.000 0.745 370 E HN 0.589 nan 8.360 nan 0.000 0.458 371 A N 1.770 124.508 122.820 -0.137 0.000 1.898 371 A HA 0.128 4.446 4.320 -0.004 0.000 0.214 371 A C 2.481 179.986 177.584 -0.132 0.000 1.183 371 A CA 1.561 53.516 52.037 -0.136 0.000 0.622 371 A CB -0.531 18.370 19.000 -0.164 0.000 0.824 371 A HN 0.267 nan 8.150 nan 0.000 0.444 372 A N 0.110 122.825 122.820 -0.175 0.000 1.933 372 A HA 0.147 4.464 4.320 -0.004 0.000 0.218 372 A C 2.388 179.968 177.584 -0.006 0.000 1.175 372 A CA 1.917 53.907 52.037 -0.078 0.000 0.628 372 A CB -0.971 18.008 19.000 -0.035 0.000 0.814 372 A HN 1.127 nan 8.150 nan 0.000 0.444 373 A N -0.658 122.171 122.820 0.015 0.000 2.186 373 A HA -0.108 4.210 4.320 -0.004 0.000 0.219 373 A C 1.774 179.362 177.584 0.007 0.000 1.159 373 A CA 1.563 53.627 52.037 0.044 0.000 0.680 373 A CB -0.310 18.719 19.000 0.047 0.000 0.787 373 A HN 0.467 nan 8.150 nan 0.000 0.467 374 E N -0.217 119.960 120.200 -0.039 0.000 2.230 374 E HA -0.045 4.303 4.350 -0.004 0.000 0.192 374 E C 1.003 177.544 176.600 -0.098 0.000 0.987 374 E CA -0.024 56.343 56.400 -0.054 0.000 0.841 374 E CB -0.304 29.359 29.700 -0.063 0.000 0.783 374 E HN 0.643 nan 8.360 nan 0.000 0.481 375 R N 2.409 122.811 120.500 -0.162 0.000 2.478 375 R HA -0.130 4.207 4.340 -0.004 0.000 0.281 375 R C 0.068 176.162 176.300 -0.344 0.000 0.939 375 R CA 0.278 56.187 56.100 -0.318 0.000 1.120 375 R CB 0.067 30.035 30.300 -0.553 0.000 0.885 375 R HN -0.142 nan 8.270 nan 0.000 0.415 376 N N 4.609 123.121 118.700 -0.313 0.000 2.462 376 N HA 0.050 4.787 4.740 -0.004 0.000 0.242 376 N C -0.109 175.193 175.510 -0.347 0.000 1.010 376 N CA -0.222 52.697 53.050 -0.217 0.000 0.939 376 N CB 0.322 38.736 38.487 -0.122 0.000 1.127 376 N HN 0.498 nan 8.380 nan 0.000 0.509 377 F N 3.216 122.995 119.950 -0.284 0.000 2.325 377 F HA 0.111 4.636 4.527 -0.004 0.000 0.299 377 F C 1.825 177.274 175.800 -0.585 0.000 1.090 377 F CA 0.971 58.597 58.000 -0.623 0.000 1.392 377 F CB -0.229 38.056 39.000 -1.193 0.000 1.053 377 F HN 0.673 nan 8.300 nan 0.000 0.521 378 A N -0.693 122.030 122.820 -0.163 0.000 2.846 378 A HA -0.256 4.061 4.320 -0.004 0.000 0.287 378 A C 1.035 178.662 177.584 0.071 0.000 1.469 378 A CA 0.608 52.625 52.037 -0.033 0.000 0.757 378 A CB -2.586 16.392 19.000 -0.038 0.000 1.033 378 A HN 0.317 nan 8.150 nan 0.000 0.516 379 F N -0.768 119.254 119.950 0.120 0.000 2.259 379 F HA 0.038 4.563 4.527 -0.004 0.000 0.298 379 F C 2.174 178.017 175.800 0.072 0.000 1.088 379 F CA 1.174 59.227 58.000 0.088 0.000 1.358 379 F CB -0.418 38.620 39.000 0.064 0.000 1.040 379 F HN 0.512 nan 8.300 nan 0.000 0.505 380 I N -0.419 120.297 120.570 0.244 0.000 2.163 380 I HA -0.278 3.889 4.170 -0.004 0.000 0.240 380 I C 2.667 178.864 176.117 0.134 0.000 1.081 380 I CA 1.321 62.711 61.300 0.151 0.000 1.353 380 I CB -0.519 37.546 38.000 0.107 0.000 1.054 380 I HN -0.033 nan 8.210 nan 0.000 0.407 381 R N 0.921 121.496 120.500 0.125 0.000 2.091 381 R HA -0.219 4.118 4.340 -0.004 0.000 0.238 381 R C 2.375 178.765 176.300 0.150 0.000 1.136 381 R CA 1.593 57.761 56.100 0.112 0.000 0.959 381 R CB -0.318 30.034 30.300 0.088 0.000 0.856 381 R HN 0.215 nan 8.270 nan 0.000 0.437 382 L N 1.420 122.756 121.223 0.190 0.000 2.042 382 L HA -0.169 4.168 4.340 -0.004 0.000 0.210 382 L C 1.758 178.781 176.870 0.254 0.000 1.076 382 L CA 1.998 56.984 54.840 0.243 0.000 0.749 382 L CB -0.834 41.392 42.059 0.278 0.000 0.893 382 L HN 0.217 nan 8.230 nan 0.000 0.432 383 N N -1.131 117.690 118.700 0.202 0.000 2.188 383 N HA -0.235 4.502 4.740 -0.004 0.000 0.184 383 N C 1.904 177.488 175.510 0.123 0.000 1.018 383 N CA 1.121 54.272 53.050 0.168 0.000 0.858 383 N CB -0.132 38.422 38.487 0.112 0.000 0.989 383 N HN 0.378 nan 8.380 nan 0.000 0.426 384 Q N 0.402 120.263 119.800 0.101 0.000 2.135 384 Q HA -0.027 4.311 4.340 -0.004 0.000 0.204 384 Q C 1.884 177.925 176.000 0.069 0.000 0.981 384 Q CA 1.354 57.195 55.803 0.063 0.000 0.856 384 Q CB -0.383 28.392 28.738 0.060 0.000 0.902 384 Q HN 0.486 nan 8.270 nan 0.000 0.425 385 L N -0.703 120.608 121.223 0.146 0.000 2.046 385 L HA -0.154 4.184 4.340 -0.004 0.000 0.208 385 L C 2.326 179.326 176.870 0.218 0.000 1.077 385 L CA 1.126 56.109 54.840 0.239 0.000 0.747 385 L CB -0.754 41.498 42.059 0.323 0.000 0.896 385 L HN 0.295 nan 8.230 nan 0.000 0.432 386 A N 0.324 123.177 122.820 0.054 0.000 1.898 386 A HA -0.149 4.169 4.320 -0.004 0.000 0.216 386 A C 2.122 179.424 177.584 -0.471 0.000 1.181 386 A CA 1.203 52.954 52.037 -0.476 0.000 0.620 386 A CB -0.415 18.332 19.000 -0.423 0.000 0.819 386 A HN 0.275 nan 8.150 nan 0.000 0.442 387 I N 0.228 120.645 120.570 -0.255 0.000 2.226 387 I HA -0.219 3.948 4.170 -0.004 0.000 0.245 387 I C 2.228 178.195 176.117 -0.251 0.000 1.100 387 I CA 1.537 62.673 61.300 -0.274 0.000 1.374 387 I CB -1.859 36.054 38.000 -0.144 0.000 1.057 387 I HN 0.447 nan 8.210 nan 0.000 0.413 388 E N -0.166 119.938 120.200 -0.159 0.000 2.110 388 E HA -0.223 4.124 4.350 -0.004 0.000 0.193 388 E C 2.238 178.702 176.600 -0.227 0.000 0.988 388 E CA 0.923 57.228 56.400 -0.157 0.000 0.804 388 E CB -0.135 29.502 29.700 -0.104 0.000 0.745 388 E HN 0.553 nan 8.360 nan 0.000 0.458 389 H N -0.074 118.903 119.070 -0.156 0.000 2.357 389 H HA -0.092 4.462 4.556 -0.004 0.000 0.301 389 H C 2.259 177.441 175.328 -0.243 0.000 1.082 389 H CA 1.071 57.052 56.048 -0.111 0.000 1.342 389 H CB 0.047 29.820 29.762 0.019 0.000 1.389 389 H HN 0.132 nan 8.280 nan 0.000 0.511 390 L N 0.850 121.809 121.223 -0.441 0.000 2.109 390 L HA -0.079 4.258 4.340 -0.004 0.000 0.207 390 L C 2.048 178.747 176.870 -0.285 0.000 1.086 390 L CA 1.228 55.725 54.840 -0.572 0.000 0.760 390 L CB -0.568 40.872 42.059 -1.031 0.000 0.910 390 L HN 0.137 nan 8.230 nan 0.000 0.437 391 L N -0.342 120.739 121.223 -0.236 0.000 2.552 391 L HA 0.121 4.458 4.340 -0.004 0.000 0.227 391 L C 1.583 178.384 176.870 -0.116 0.000 1.146 391 L CA 0.826 55.571 54.840 -0.158 0.000 0.858 391 L CB -1.054 40.918 42.059 -0.146 0.000 0.969 391 L HN 0.630 nan 8.230 nan 0.000 0.451 392 G N -0.171 108.563 108.800 -0.109 0.000 2.148 392 G HA2 -0.361 3.596 3.960 -0.004 0.000 0.254 392 G HA3 -0.361 3.596 3.960 -0.004 0.000 0.254 392 G C 1.142 175.987 174.900 -0.092 0.000 0.981 392 G CA 0.752 45.807 45.100 -0.076 0.000 0.670 392 G HN 0.390 nan 8.290 nan 0.000 0.528 393 S N -0.513 115.113 115.700 -0.123 0.000 2.368 393 S HA 0.070 4.537 4.470 -0.004 0.000 0.224 393 S C 1.755 176.269 174.600 -0.143 0.000 1.029 393 S CA 1.435 59.565 58.200 -0.117 0.000 0.988 393 S CB -0.052 63.081 63.200 -0.112 0.000 0.838 393 S HN 0.658 nan 8.310 nan 0.000 0.462 394 R N 0.000 120.346 120.500 -0.257 0.000 2.786 394 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 394 R CA 0.000 55.915 56.100 -0.308 0.000 0.921 394 R CB 0.000 29.894 30.300 -0.677 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535