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 4xia_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQPTPADHFT FGLWTVGWTG ADPFGVATRA NLDPVEAVHK LAELGAYGIT DATA SEQUENCE FHDNDLIPFD ATAAEREKIL GDFNQALADT 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 0.000 176.153 176.094 0.098 0.000 1.182 2 V CA 0.000 62.356 62.300 0.094 0.000 1.235 2 V CB 0.000 31.888 31.823 0.108 0.000 1.184 3 Q N 4.878 124.746 119.800 0.113 0.000 2.274 3 Q HA 0.881 5.221 4.340 -0.001 0.000 0.268 3 Q C -2.972 173.125 176.000 0.161 0.000 1.015 3 Q CA -1.393 54.480 55.803 0.117 0.000 0.775 3 Q CB 2.073 30.864 28.738 0.088 0.000 1.256 3 Q HN 0.928 nan 8.270 nan 0.000 0.442 4 P HA 0.380 nan 4.420 nan 0.000 0.275 4 P C -0.294 177.139 177.300 0.221 0.000 1.227 4 P CA 0.217 63.503 63.100 0.310 0.000 0.781 4 P CB 1.295 33.250 31.700 0.426 0.000 0.906 5 T N -1.154 113.512 114.554 0.185 0.000 2.930 5 T HA 0.463 4.813 4.350 -0.001 0.000 0.290 5 T C -2.223 172.558 174.700 0.136 0.000 1.052 5 T CA -2.250 59.929 62.100 0.132 0.000 1.017 5 T CB 1.345 70.265 68.868 0.086 0.000 1.137 5 T HN 0.005 nan 8.240 nan 0.000 0.511 6 P HA 0.046 nan 4.420 nan 0.000 0.223 6 P C 1.393 178.779 177.300 0.143 0.000 1.144 6 P CA 0.890 64.117 63.100 0.212 0.000 0.783 6 P CB -0.238 31.598 31.700 0.227 0.000 0.771 7 A N -0.259 122.600 122.820 0.065 0.000 2.067 7 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 7 A C 1.868 179.361 177.584 -0.152 0.000 1.158 7 A CA 1.518 53.550 52.037 -0.008 0.000 0.661 7 A CB -0.950 18.038 19.000 -0.021 0.000 0.801 7 A HN 0.093 nan 8.150 nan 0.000 0.452 8 D N -1.240 119.031 120.400 -0.215 0.000 2.224 8 D HA -0.055 4.585 4.640 -0.001 0.000 0.205 8 D C -0.048 175.836 176.300 -0.693 0.000 0.965 8 D CA 0.872 54.538 54.000 -0.557 0.000 0.852 8 D CB -0.381 39.997 40.800 -0.703 0.000 0.947 8 D HN 0.705 nan 8.370 nan 0.000 0.494 9 H N -1.231 117.433 119.070 -0.677 0.000 2.886 9 H HA -0.168 4.388 4.556 -0.001 0.000 0.294 9 H C -0.716 174.399 175.328 -0.355 0.000 1.246 9 H CA -0.348 55.318 56.048 -0.637 0.000 1.142 9 H CB -1.909 27.445 29.762 -0.679 0.000 1.358 9 H HN 0.067 nan 8.280 nan 0.000 0.406 10 F N 1.830 121.815 119.950 0.058 0.000 2.445 10 F HA 0.255 4.782 4.527 -0.000 0.000 0.359 10 F C 1.334 177.208 175.800 0.123 0.000 1.101 10 F CA 0.185 58.194 58.000 0.014 0.000 1.177 10 F CB 1.006 40.125 39.000 0.198 0.000 1.110 10 F HN 0.068 nan 8.300 nan 0.000 0.522 11 T N 0.414 115.061 114.554 0.155 0.000 2.908 11 T HA 0.821 5.171 4.350 -0.001 0.000 0.290 11 T C -0.998 173.683 174.700 -0.031 0.000 1.034 11 T CA -0.741 61.499 62.100 0.233 0.000 1.010 11 T CB 1.592 70.652 68.868 0.320 0.000 1.068 11 T HN 0.183 nan 8.240 nan 0.000 0.481 12 F N -0.256 119.808 119.950 0.190 0.000 2.588 12 F HA 0.682 5.208 4.527 -0.001 0.000 0.310 12 F C 0.758 176.532 175.800 -0.043 0.000 1.082 12 F CA -0.761 57.239 58.000 0.001 0.000 0.929 12 F CB 2.355 41.409 39.000 0.089 0.000 1.254 12 F HN 1.044 nan 8.300 nan 0.000 0.455 13 G N 1.242 109.894 108.800 -0.246 0.000 2.476 13 G HA2 0.393 4.352 3.960 -0.001 0.000 0.286 13 G HA3 0.393 4.352 3.960 -0.001 0.000 0.286 13 G C 0.416 175.144 174.900 -0.286 0.000 1.177 13 G CA -0.444 44.261 45.100 -0.659 0.000 0.870 13 G HN 0.716 nan 8.290 nan 0.000 0.528 14 L N 1.009 122.302 121.223 0.116 0.000 2.083 14 L HA 0.010 4.349 4.340 -0.001 0.000 0.209 14 L C 2.423 179.456 176.870 0.272 0.000 1.083 14 L CA 1.864 56.872 54.840 0.280 0.000 0.752 14 L CB -0.733 41.579 42.059 0.421 0.000 0.899 14 L HN 0.863 nan 8.230 nan 0.000 0.433 15 W N -0.728 120.745 121.300 0.288 0.000 2.525 15 W HA -0.044 4.616 4.660 -0.001 0.000 0.259 15 W C 2.133 178.761 176.519 0.181 0.000 1.253 15 W CA 1.330 58.833 57.345 0.264 0.000 1.262 15 W CB -1.592 28.077 29.460 0.348 0.000 1.122 15 W HN 0.266 nan 8.180 nan 0.000 0.607 16 T N 0.005 114.299 114.554 -0.434 0.000 2.684 16 T HA -0.219 4.131 4.350 -0.001 0.000 0.253 16 T C 1.905 176.430 174.700 -0.292 0.000 1.057 16 T CA 2.403 64.246 62.100 -0.429 0.000 1.162 16 T CB -1.236 67.343 68.868 -0.482 0.000 0.868 16 T HN 0.381 nan 8.240 nan 0.000 0.409 17 V N 0.414 120.220 119.914 -0.180 0.000 2.626 17 V HA 0.235 4.355 4.120 -0.001 0.000 0.252 17 V C 2.707 178.749 176.094 -0.087 0.000 1.067 17 V CA 1.630 63.808 62.300 -0.203 0.000 1.081 17 V CB -1.741 29.961 31.823 -0.202 0.000 0.686 17 V HN 0.627 nan 8.190 nan 0.000 0.468 18 G N -1.030 107.814 108.800 0.072 0.000 2.650 18 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.214 18 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.214 18 G C 0.409 175.411 174.900 0.170 0.000 1.136 18 G CA -0.080 45.115 45.100 0.159 0.000 0.789 18 G HN 0.705 nan 8.290 nan 0.000 0.536 19 W N 1.752 123.039 121.300 -0.023 0.000 2.505 19 W HA 0.303 4.963 4.660 -0.001 0.000 0.332 19 W C 1.117 177.595 176.519 -0.069 0.000 1.434 19 W CA 0.096 57.433 57.345 -0.013 0.000 1.320 19 W CB 0.674 30.107 29.460 -0.045 0.000 1.363 19 W HN -0.147 nan 8.180 nan 0.000 0.565 20 T N 4.282 118.528 114.554 -0.513 0.000 3.067 20 T HA 0.128 4.477 4.350 -0.001 0.000 0.261 20 T C 1.448 175.608 174.700 -0.901 0.000 1.110 20 T CA 1.398 63.175 62.100 -0.538 0.000 1.113 20 T CB -0.388 68.343 68.868 -0.229 0.000 0.917 20 T HN 1.000 nan 8.240 nan 0.000 0.499 21 G N 0.680 108.346 108.800 -1.890 0.000 2.184 21 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.206 21 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.206 21 G C 0.184 174.635 174.900 -0.748 0.000 0.995 21 G CA -0.122 43.984 45.100 -1.657 0.000 0.651 21 G HN 0.801 nan 8.290 nan 0.000 0.511 22 A N 0.454 123.005 122.820 -0.448 0.000 2.354 22 A HA 0.665 4.985 4.320 -0.001 0.000 0.269 22 A C 0.375 178.084 177.584 0.209 0.000 1.109 22 A CA 0.825 52.825 52.037 -0.061 0.000 0.800 22 A CB 0.545 19.519 19.000 -0.043 0.000 1.045 22 A HN 1.025 nan 8.150 nan 0.000 0.489 23 D N 0.920 121.417 120.400 0.161 0.000 2.837 23 D HA 0.505 5.145 4.640 -0.001 0.000 0.294 23 D C -2.498 173.829 176.300 0.045 0.000 1.158 23 D CA -1.166 52.953 54.000 0.198 0.000 1.073 23 D CB -0.369 40.585 40.800 0.258 0.000 1.419 23 D HN 0.112 nan 8.370 nan 0.000 0.584 24 P HA 0.112 nan 4.420 nan 0.000 0.220 24 P C 0.252 177.226 177.300 -0.543 0.000 1.148 24 P CA 1.032 63.955 63.100 -0.295 0.000 0.803 24 P CB -0.003 31.480 31.700 -0.361 0.000 0.782 25 F N -1.801 118.138 119.950 -0.018 0.000 2.683 25 F HA 0.469 4.996 4.527 -0.000 0.000 0.306 25 F C 1.153 176.943 175.800 -0.016 0.000 1.102 25 F CA -0.208 57.779 58.000 -0.021 0.000 1.244 25 F CB 0.856 39.835 39.000 -0.035 0.000 1.029 25 F HN -0.180 nan 8.300 nan 0.000 0.545 26 G N -0.021 108.831 108.800 0.086 0.000 2.646 26 G HA2 0.497 4.456 3.960 -0.001 0.000 0.291 26 G HA3 0.497 4.456 3.960 -0.001 0.000 0.291 26 G C -1.296 173.605 174.900 0.002 0.000 1.445 26 G CA -0.613 44.515 45.100 0.047 0.000 0.814 26 G HN -0.015 nan 8.290 nan 0.000 0.495 27 V N -1.086 118.816 119.914 -0.020 0.000 3.262 27 V HA 0.862 4.982 4.120 -0.001 0.000 0.313 27 V C 1.138 177.175 176.094 -0.096 0.000 1.070 27 V CA -0.305 61.965 62.300 -0.048 0.000 1.049 27 V CB 0.918 32.718 31.823 -0.038 0.000 1.157 27 V HN 2.002 nan 8.190 nan 0.000 0.454 28 A N 1.156 123.900 122.820 -0.126 0.000 2.561 28 A HA 0.403 4.723 4.320 -0.001 0.000 0.234 28 A C 1.214 178.693 177.584 -0.174 0.000 1.055 28 A CA 0.613 52.528 52.037 -0.204 0.000 0.756 28 A CB -0.157 18.748 19.000 -0.158 0.000 0.986 28 A HN 1.703 nan 8.150 nan 0.000 0.505 29 T N -0.310 114.109 114.554 -0.224 0.000 3.023 29 T HA 0.311 4.661 4.350 -0.001 0.000 0.253 29 T C 0.627 175.248 174.700 -0.131 0.000 1.038 29 T CA 0.012 62.020 62.100 -0.155 0.000 0.962 29 T CB 0.027 68.802 68.868 -0.156 0.000 1.018 29 T HN 0.649 nan 8.240 nan 0.000 0.521 30 R N 0.442 120.849 120.500 -0.154 0.000 2.750 30 R HA 0.777 5.117 4.340 -0.001 0.000 0.281 30 R C -0.646 175.666 176.300 0.020 0.000 0.972 30 R CA -0.813 55.244 56.100 -0.073 0.000 0.912 30 R CB 2.013 32.165 30.300 -0.247 0.000 1.187 30 R HN 0.291 nan 8.270 nan 0.000 0.464 31 A N 2.011 124.921 122.820 0.150 0.000 2.366 31 A HA 0.196 4.516 4.320 -0.001 0.000 0.249 31 A C -0.162 177.509 177.584 0.146 0.000 1.084 31 A CA -0.331 51.773 52.037 0.111 0.000 0.794 31 A CB 0.115 19.165 19.000 0.083 0.000 1.034 31 A HN 0.815 nan 8.150 nan 0.000 0.491 32 N N -0.952 117.803 118.700 0.092 0.000 2.416 32 N HA 0.287 5.026 4.740 -0.001 0.000 0.246 32 N C -0.445 175.147 175.510 0.137 0.000 1.260 32 N CA -0.049 53.067 53.050 0.110 0.000 0.897 32 N CB 0.340 38.873 38.487 0.078 0.000 1.110 32 N HN 0.551 nan 8.380 nan 0.000 0.439 33 L N 1.667 122.998 121.223 0.180 0.000 2.275 33 L HA 0.245 4.584 4.340 -0.001 0.000 0.288 33 L C -0.311 176.646 176.870 0.144 0.000 1.046 33 L CA -0.397 54.552 54.840 0.183 0.000 0.805 33 L CB 0.799 43.034 42.059 0.294 0.000 1.193 33 L HN 0.496 nan 8.230 nan 0.000 0.426 34 D N 6.287 126.751 120.400 0.106 0.000 2.390 34 D HA 0.110 4.749 4.640 -0.001 0.000 0.249 34 D C -1.877 174.514 176.300 0.153 0.000 1.144 34 D CA -1.438 52.624 54.000 0.103 0.000 0.880 34 D CB 1.986 42.828 40.800 0.068 0.000 1.182 34 D HN 0.415 nan 8.370 nan 0.000 0.451 35 P HA -0.131 nan 4.420 nan 0.000 0.218 35 P C 1.584 179.041 177.300 0.262 0.000 1.148 35 P CA 0.484 63.727 63.100 0.238 0.000 0.822 35 P CB 0.320 32.147 31.700 0.212 0.000 0.784 36 V N 0.154 120.190 119.914 0.202 0.000 2.343 36 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 36 V C 2.507 178.732 176.094 0.218 0.000 1.051 36 V CA 1.933 64.343 62.300 0.184 0.000 1.036 36 V CB -1.126 30.785 31.823 0.147 0.000 0.654 36 V HN 0.191 nan 8.190 nan 0.000 0.451 37 E N 0.201 120.491 120.200 0.149 0.000 2.051 37 E HA -0.229 4.120 4.350 -0.001 0.000 0.192 37 E C 2.276 178.941 176.600 0.108 0.000 0.991 37 E CA 1.342 57.804 56.400 0.102 0.000 0.799 37 E CB -0.250 29.484 29.700 0.057 0.000 0.748 37 E HN 0.553 nan 8.360 nan 0.000 0.449 38 A N 0.534 123.471 122.820 0.195 0.000 1.873 38 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 38 A C 2.437 180.100 177.584 0.130 0.000 1.193 38 A CA 1.853 54.048 52.037 0.263 0.000 0.629 38 A CB -0.973 18.217 19.000 0.316 0.000 0.826 38 A HN 0.236 nan 8.150 nan 0.000 0.447 39 V N -0.523 119.443 119.914 0.087 0.000 2.287 39 V HA -0.330 3.790 4.120 -0.001 0.000 0.248 39 V C 2.391 178.388 176.094 -0.162 0.000 1.053 39 V CA 2.650 64.912 62.300 -0.063 0.000 1.027 39 V CB -1.144 30.555 31.823 -0.208 0.000 0.646 39 V HN 0.743 nan 8.190 nan 0.000 0.447 40 H N -0.331 118.685 119.070 -0.091 0.000 2.299 40 H HA -0.114 4.442 4.556 -0.001 0.000 0.302 40 H C 2.335 177.556 175.328 -0.179 0.000 1.078 40 H CA 1.847 57.822 56.048 -0.122 0.000 1.323 40 H CB -0.123 29.567 29.762 -0.120 0.000 1.381 40 H HN 0.219 nan 8.280 nan 0.000 0.498 41 K N 0.539 120.842 120.400 -0.161 0.000 2.044 41 K HA -0.120 4.199 4.320 -0.001 0.000 0.210 41 K C 2.042 178.455 176.600 -0.310 0.000 1.049 41 K CA 1.100 57.120 56.287 -0.445 0.000 0.927 41 K CB -0.371 31.482 32.500 -1.077 0.000 0.713 41 K HN 0.177 nan 8.250 nan 0.000 0.443 42 L N -0.483 120.643 121.223 -0.162 0.000 2.083 42 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 42 L C 2.370 179.223 176.870 -0.027 0.000 1.083 42 L CA 1.232 56.031 54.840 -0.070 0.000 0.752 42 L CB -0.525 41.539 42.059 0.007 0.000 0.899 42 L HN 0.267 nan 8.230 nan 0.000 0.433 43 A N 0.212 123.001 122.820 -0.051 0.000 1.902 43 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 43 A C 2.095 179.665 177.584 -0.025 0.000 1.181 43 A CA 1.608 53.623 52.037 -0.037 0.000 0.623 43 A CB -0.413 18.529 19.000 -0.098 0.000 0.818 43 A HN 0.481 nan 8.150 nan 0.000 0.443 44 E N 0.085 120.252 120.200 -0.055 0.000 2.153 44 E HA -0.113 4.237 4.350 -0.001 0.000 0.194 44 E C 1.637 178.221 176.600 -0.027 0.000 0.988 44 E CA 1.060 57.431 56.400 -0.048 0.000 0.811 44 E CB -0.302 29.349 29.700 -0.082 0.000 0.746 44 E HN 0.641 nan 8.360 nan 0.000 0.466 45 L N -0.616 120.592 121.223 -0.025 0.000 2.478 45 L HA 0.122 4.462 4.340 -0.001 0.000 0.223 45 L C 1.434 178.354 176.870 0.083 0.000 1.140 45 L CA 0.559 55.410 54.840 0.018 0.000 0.842 45 L CB -0.021 42.038 42.059 0.000 0.000 0.953 45 L HN 0.360 nan 8.230 nan 0.000 0.452 46 G N -0.367 108.497 108.800 0.107 0.000 2.154 46 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.186 46 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.186 46 G C 0.361 175.420 174.900 0.265 0.000 1.000 46 G CA -0.210 44.993 45.100 0.172 0.000 0.664 46 G HN 0.434 nan 8.290 nan 0.000 0.513 47 A N -0.625 122.354 122.820 0.266 0.000 2.448 47 A HA 0.581 4.900 4.320 -0.001 0.000 0.239 47 A C 0.723 178.488 177.584 0.302 0.000 1.080 47 A CA 1.205 53.473 52.037 0.385 0.000 0.779 47 A CB 0.376 19.611 19.000 0.391 0.000 1.026 47 A HN 1.425 nan 8.150 nan 0.000 0.499 48 Y N 0.460 120.863 120.300 0.171 0.000 2.500 48 Y HA 0.462 5.012 4.550 -0.001 0.000 0.284 48 Y C 0.924 176.846 175.900 0.036 0.000 1.118 48 Y CA 0.834 58.959 58.100 0.042 0.000 1.241 48 Y CB 0.152 38.572 38.460 -0.068 0.000 1.171 48 Y HN 0.839 nan 8.280 nan 0.000 0.540 49 G N 0.517 109.363 108.800 0.075 0.000 2.682 49 G HA2 0.474 4.434 3.960 -0.001 0.000 0.290 49 G HA3 0.474 4.434 3.960 -0.001 0.000 0.290 49 G C -2.249 172.773 174.900 0.203 0.000 1.425 49 G CA -0.688 44.407 45.100 -0.007 0.000 0.807 49 G HN 0.171 nan 8.290 nan 0.000 0.482 50 I N 0.197 120.887 120.570 0.200 0.000 2.785 50 I HA 0.792 4.962 4.170 -0.001 0.000 0.302 50 I C -0.032 176.301 176.117 0.361 0.000 1.069 50 I CA -0.720 60.771 61.300 0.319 0.000 1.045 50 I CB 2.593 40.791 38.000 0.330 0.000 1.236 50 I HN 0.823 nan 8.210 nan 0.000 0.429 51 T N 2.601 117.393 114.554 0.396 0.000 2.883 51 T HA 0.767 5.116 4.350 -0.001 0.000 0.296 51 T C -0.855 174.160 174.700 0.524 0.000 1.117 51 T CA -0.585 61.711 62.100 0.326 0.000 1.006 51 T CB 1.901 70.888 68.868 0.198 0.000 1.191 51 T HN 0.541 nan 8.240 nan 0.000 0.508 52 F N -1.706 118.440 119.950 0.327 0.000 2.741 52 F HA 0.741 5.267 4.527 -0.001 0.000 0.313 52 F C -1.122 174.716 175.800 0.064 0.000 1.153 52 F CA -1.511 56.703 58.000 0.358 0.000 0.931 52 F CB 0.670 39.774 39.000 0.174 0.000 1.335 52 F HN 0.717 nan 8.300 nan 0.000 0.460 53 H N 1.147 120.390 119.070 0.288 0.000 2.487 53 H HA 0.225 4.781 4.556 -0.001 0.000 0.333 53 H C 0.388 175.866 175.328 0.250 0.000 1.114 53 H CA 0.348 56.418 56.048 0.036 0.000 1.310 53 H CB 1.223 30.956 29.762 -0.048 0.000 1.462 53 H HN 0.706 nan 8.280 nan 0.000 0.516 54 D N 1.796 122.360 120.400 0.274 0.000 2.154 54 D HA -0.291 4.348 4.640 -0.001 0.000 0.190 54 D C 0.551 176.994 176.300 0.238 0.000 1.003 54 D CA 1.852 56.032 54.000 0.300 0.000 0.849 54 D CB -0.502 40.401 40.800 0.172 0.000 0.942 54 D HN 0.634 nan 8.370 nan 0.000 0.446 55 N N 0.131 118.944 118.700 0.189 0.000 2.521 55 N HA -0.028 4.711 4.740 -0.001 0.000 0.188 55 N C 0.714 176.322 175.510 0.163 0.000 1.146 55 N CA 0.463 53.609 53.050 0.159 0.000 0.893 55 N CB 0.195 38.784 38.487 0.168 0.000 0.975 55 N HN 0.199 nan 8.380 nan 0.000 0.451 56 D N 0.492 121.035 120.400 0.238 0.000 2.123 56 D HA -0.082 4.558 4.640 -0.001 0.000 0.200 56 D C 1.737 178.108 176.300 0.120 0.000 0.976 56 D CA 0.737 54.895 54.000 0.263 0.000 0.831 56 D CB 0.071 41.138 40.800 0.445 0.000 0.974 56 D HN 0.184 nan 8.370 nan 0.000 0.469 57 L N 0.105 121.330 121.223 0.004 0.000 2.185 57 L HA 0.214 4.554 4.340 -0.001 0.000 0.198 57 L C 0.501 177.317 176.870 -0.091 0.000 1.079 57 L CA 0.824 55.549 54.840 -0.191 0.000 0.780 57 L CB 0.094 41.774 42.059 -0.630 0.000 0.955 57 L HN -0.174 nan 8.230 nan 0.000 0.462 58 I N 1.531 122.080 120.570 -0.036 0.000 2.307 58 I HA 0.261 4.431 4.170 -0.001 0.000 0.289 58 I C -2.082 174.069 176.117 0.057 0.000 1.021 58 I CA -2.049 59.252 61.300 0.002 0.000 1.224 58 I CB 0.941 38.938 38.000 -0.006 0.000 1.376 58 I HN 0.067 nan 8.210 nan 0.000 0.470 59 P HA -0.080 nan 4.420 nan 0.000 0.267 59 P C 0.611 178.006 177.300 0.160 0.000 1.201 59 P CA 0.056 63.229 63.100 0.122 0.000 0.775 59 P CB 0.579 32.340 31.700 0.101 0.000 0.854 60 F N 2.481 122.471 119.950 0.068 0.000 2.126 60 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 60 F C 1.527 177.369 175.800 0.070 0.000 1.096 60 F CA 2.130 60.181 58.000 0.086 0.000 1.255 60 F CB -0.131 38.947 39.000 0.130 0.000 0.997 60 F HN 0.294 nan 8.300 nan 0.000 0.479 61 D N 0.342 120.914 120.400 0.286 0.000 2.336 61 D HA 0.148 4.787 4.640 -0.001 0.000 0.228 61 D C 0.467 176.807 176.300 0.068 0.000 1.120 61 D CA 0.255 54.351 54.000 0.160 0.000 0.839 61 D CB -1.025 39.892 40.800 0.196 0.000 0.932 61 D HN 0.221 nan 8.370 nan 0.000 0.509 62 A N 1.079 123.924 122.820 0.042 0.000 2.546 62 A HA 0.399 4.719 4.320 -0.001 0.000 0.243 62 A C 1.074 178.659 177.584 0.002 0.000 1.063 62 A CA 0.026 52.076 52.037 0.022 0.000 0.757 62 A CB -0.180 18.828 19.000 0.013 0.000 0.991 62 A HN 0.398 nan 8.150 nan 0.000 0.503 63 T N -0.033 114.525 114.554 0.007 0.000 2.754 63 T HA 0.470 4.820 4.350 -0.001 0.000 0.286 63 T C 1.471 176.168 174.700 -0.005 0.000 0.997 63 T CA -0.021 62.078 62.100 -0.001 0.000 0.982 63 T CB 0.865 69.736 68.868 0.006 0.000 1.027 63 T HN 1.243 nan 8.240 nan 0.000 0.529 64 A N 0.964 123.780 122.820 -0.007 0.000 1.908 64 A HA 0.122 4.442 4.320 -0.001 0.000 0.218 64 A C 2.682 180.267 177.584 0.003 0.000 1.181 64 A CA 2.094 54.128 52.037 -0.006 0.000 0.627 64 A CB -1.632 17.366 19.000 -0.004 0.000 0.818 64 A HN 1.249 nan 8.150 nan 0.000 0.445 65 A N -0.219 122.604 122.820 0.005 0.000 1.858 65 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 65 A C 1.912 179.503 177.584 0.011 0.000 1.190 65 A CA 1.702 53.745 52.037 0.009 0.000 0.617 65 A CB -0.658 18.348 19.000 0.009 0.000 0.827 65 A HN 0.633 nan 8.150 nan 0.000 0.443 66 E N -0.776 119.430 120.200 0.010 0.000 2.070 66 E HA -0.256 4.094 4.350 -0.001 0.000 0.197 66 E C 2.313 178.919 176.600 0.009 0.000 1.004 66 E CA 1.439 57.846 56.400 0.012 0.000 0.805 66 E CB -0.244 29.465 29.700 0.014 0.000 0.744 66 E HN 0.612 nan 8.360 nan 0.000 0.451 67 R N 0.931 121.433 120.500 0.005 0.000 2.083 67 R HA -0.198 4.142 4.340 -0.001 0.000 0.237 67 R C 2.048 178.353 176.300 0.008 0.000 1.137 67 R CA 1.514 57.614 56.100 0.001 0.000 0.951 67 R CB 0.025 30.323 30.300 -0.004 0.000 0.851 67 R HN 0.074 nan 8.270 nan 0.000 0.434 68 E N 0.811 121.019 120.200 0.014 0.000 2.077 68 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 68 E C 1.793 178.408 176.600 0.025 0.000 0.989 68 E CA 0.874 57.287 56.400 0.021 0.000 0.800 68 E CB -0.220 29.492 29.700 0.020 0.000 0.746 68 E HN 0.279 nan 8.360 nan 0.000 0.452 69 K N 1.007 121.420 120.400 0.022 0.000 1.991 69 K HA -0.125 4.195 4.320 -0.001 0.000 0.212 69 K C 2.327 178.948 176.600 0.033 0.000 1.049 69 K CA 1.016 57.319 56.287 0.026 0.000 0.932 69 K CB -0.479 32.034 32.500 0.022 0.000 0.717 69 K HN 0.094 nan 8.250 nan 0.000 0.441 70 I N 1.465 122.049 120.570 0.024 0.000 2.151 70 I HA -0.340 3.829 4.170 -0.001 0.000 0.243 70 I C 2.446 178.586 176.117 0.039 0.000 1.080 70 I CA 1.204 62.516 61.300 0.021 0.000 1.339 70 I CB -0.257 37.734 38.000 -0.015 0.000 1.039 70 I HN 0.158 nan 8.210 nan 0.000 0.409 71 L N 0.198 121.439 121.223 0.030 0.000 2.083 71 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 71 L C 2.664 179.594 176.870 0.100 0.000 1.083 71 L CA 1.543 56.423 54.840 0.065 0.000 0.752 71 L CB -1.186 40.901 42.059 0.045 0.000 0.899 71 L HN 0.366 nan 8.230 nan 0.000 0.433 72 G N -0.329 108.513 108.800 0.070 0.000 2.404 72 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.215 72 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.215 72 G C 1.132 176.072 174.900 0.068 0.000 1.174 72 G CA 0.747 45.883 45.100 0.059 0.000 0.780 72 G HN 0.288 nan 8.290 nan 0.000 0.537 73 D N 0.027 120.475 120.400 0.079 0.000 2.097 73 D HA -0.104 4.536 4.640 -0.001 0.000 0.195 73 D C 1.985 178.359 176.300 0.122 0.000 0.989 73 D CA 0.633 54.686 54.000 0.089 0.000 0.827 73 D CB -0.389 40.465 40.800 0.090 0.000 0.966 73 D HN 0.313 nan 8.370 nan 0.000 0.456 74 F N 1.549 121.486 119.950 -0.020 0.000 2.163 74 F HA -0.079 4.448 4.527 -0.001 0.000 0.297 74 F C 1.884 177.667 175.800 -0.027 0.000 1.094 74 F CA 1.254 59.231 58.000 -0.038 0.000 1.290 74 F CB -0.266 38.675 39.000 -0.097 0.000 1.017 74 F HN -0.110 nan 8.300 nan 0.000 0.483 75 N N -0.348 118.397 118.700 0.075 0.000 2.223 75 N HA -0.246 4.494 4.740 -0.001 0.000 0.185 75 N C 1.726 177.198 175.510 -0.064 0.000 1.016 75 N CA 0.978 54.021 53.050 -0.013 0.000 0.863 75 N CB -0.217 38.303 38.487 0.055 0.000 0.983 75 N HN 0.312 nan 8.380 nan 0.000 0.429 76 Q N 1.418 121.199 119.800 -0.031 0.000 2.020 76 Q HA -0.067 4.272 4.340 -0.001 0.000 0.202 76 Q C 1.999 177.960 176.000 -0.066 0.000 0.982 76 Q CA 1.933 57.721 55.803 -0.025 0.000 0.838 76 Q CB -0.440 28.305 28.738 0.011 0.000 0.899 76 Q HN 0.342 nan 8.270 nan 0.000 0.423 77 A N 0.411 123.171 122.820 -0.099 0.000 1.892 77 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 77 A C 2.195 179.579 177.584 -0.333 0.000 1.188 77 A CA 1.710 53.629 52.037 -0.196 0.000 0.631 77 A CB -0.970 17.912 19.000 -0.197 0.000 0.822 77 A HN 0.485 nan 8.150 nan 0.000 0.447 78 L N -1.056 119.948 121.223 -0.365 0.000 2.017 78 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 78 L C 3.152 179.901 176.870 -0.202 0.000 1.073 78 L CA 1.157 55.803 54.840 -0.324 0.000 0.745 78 L CB -0.616 41.248 42.059 -0.325 0.000 0.894 78 L HN 0.472 nan 8.230 nan 0.000 0.432 79 A N -0.054 122.679 122.820 -0.144 0.000 1.877 79 A HA -0.230 4.089 4.320 -0.001 0.000 0.216 79 A C 1.899 179.432 177.584 -0.086 0.000 1.186 79 A CA 1.973 53.956 52.037 -0.090 0.000 0.620 79 A CB -0.560 18.408 19.000 -0.053 0.000 0.822 79 A HN 0.369 nan 8.150 nan 0.000 0.443 80 D N -0.458 119.890 120.400 -0.087 0.000 2.149 80 D HA -0.123 4.516 4.640 -0.001 0.000 0.198 80 D C 2.148 178.391 176.300 -0.095 0.000 0.990 80 D CA 2.161 56.127 54.000 -0.056 0.000 0.839 80 D CB -0.493 40.320 40.800 0.021 0.000 0.948 80 D HN 0.654 nan 8.370 nan 0.000 0.460 81 T N -4.212 110.231 114.554 -0.185 0.000 3.037 81 T HA 0.351 4.701 4.350 -0.001 0.000 0.252 81 T C 1.710 176.330 174.700 -0.132 0.000 1.073 81 T CA 0.813 62.803 62.100 -0.182 0.000 1.091 81 T CB 0.732 69.418 68.868 -0.305 0.000 0.935 81 T HN 0.210 nan 8.240 nan 0.000 0.488 82 G N 1.416 110.135 108.800 -0.134 0.000 2.176 82 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.253 82 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.253 82 G C -0.006 174.799 174.900 -0.157 0.000 0.979 82 G CA 0.063 45.094 45.100 -0.116 0.000 0.641 82 G HN 0.608 nan 8.290 nan 0.000 0.530 83 L N 0.637 121.750 121.223 -0.183 0.000 2.461 83 L HA 0.292 4.632 4.340 -0.001 0.000 0.272 83 L C 0.830 177.562 176.870 -0.230 0.000 1.197 83 L CA 0.051 54.766 54.840 -0.209 0.000 0.836 83 L CB 0.460 42.422 42.059 -0.163 0.000 1.105 83 L HN 0.046 nan 8.230 nan 0.000 0.477 84 K N 2.041 122.243 120.400 -0.331 0.000 2.109 84 K HA 0.468 4.787 4.320 -0.001 0.000 0.243 84 K C -0.637 175.891 176.600 -0.120 0.000 1.006 84 K CA -0.665 55.450 56.287 -0.287 0.000 0.917 84 K CB 1.918 34.100 32.500 -0.530 0.000 1.081 84 K HN 0.242 nan 8.250 nan 0.000 0.468 85 V N 3.559 123.466 119.914 -0.011 0.000 2.315 85 V HA 0.133 4.252 4.120 -0.001 0.000 0.265 85 V C -1.915 174.214 176.094 0.059 0.000 1.019 85 V CA -1.143 61.224 62.300 0.112 0.000 0.824 85 V CB 1.131 33.106 31.823 0.254 0.000 1.072 85 V HN 0.572 nan 8.190 nan 0.000 0.448 86 P HA 0.073 nan 4.420 nan 0.000 0.227 86 P C 0.292 177.600 177.300 0.013 0.000 1.161 86 P CA 0.772 63.910 63.100 0.063 0.000 0.788 86 P CB 0.527 32.312 31.700 0.142 0.000 0.822 87 M N -0.138 119.433 119.600 -0.048 0.000 2.433 87 M HA 0.392 4.872 4.480 -0.001 0.000 0.290 87 M C -2.125 174.022 176.300 -0.255 0.000 1.173 87 M CA -0.951 54.234 55.300 -0.191 0.000 0.905 87 M CB 2.652 35.011 32.600 -0.403 0.000 1.692 87 M HN -0.420 nan 8.290 nan 0.000 0.462 88 V N 2.308 122.016 119.914 -0.343 0.000 2.841 88 V HA 0.771 4.890 4.120 -0.001 0.000 0.310 88 V C -0.417 175.290 176.094 -0.644 0.000 1.090 88 V CA -0.450 61.526 62.300 -0.539 0.000 0.930 88 V CB 2.196 33.748 31.823 -0.453 0.000 1.014 88 V HN 0.982 nan 8.190 nan 0.000 0.425 89 T N 2.021 116.176 114.554 -0.665 0.000 2.865 89 T HA 0.674 5.024 4.350 -0.001 0.000 0.294 89 T C -0.745 173.721 174.700 -0.390 0.000 1.119 89 T CA -0.211 61.464 62.100 -0.709 0.000 1.007 89 T CB 2.130 70.650 68.868 -0.581 0.000 1.225 89 T HN 0.740 nan 8.240 nan 0.000 0.515 90 T N 3.084 117.503 114.554 -0.225 0.000 2.856 90 T HA 0.461 4.811 4.350 -0.001 0.000 0.283 90 T C -0.425 174.261 174.700 -0.024 0.000 1.008 90 T CA -0.790 61.277 62.100 -0.055 0.000 0.997 90 T CB 1.099 69.945 68.868 -0.037 0.000 0.992 90 T HN 0.545 nan 8.240 nan 0.000 0.454 91 N N 2.790 121.396 118.700 -0.155 0.000 2.437 91 N HA 0.200 4.939 4.740 -0.001 0.000 0.243 91 N C -0.454 174.645 175.510 -0.685 0.000 1.041 91 N CA -0.397 52.282 53.050 -0.619 0.000 0.940 91 N CB 0.164 38.244 38.487 -0.678 0.000 1.133 91 N HN 0.574 nan 8.380 nan 0.000 0.506 92 L N 4.539 125.289 121.223 -0.789 0.000 3.154 92 L HA 0.294 4.634 4.340 -0.001 0.000 0.266 92 L C 0.005 176.457 176.870 -0.695 0.000 1.300 92 L CA -0.185 53.966 54.840 -1.149 0.000 1.028 92 L CB -0.375 41.117 42.059 -0.946 0.000 1.412 92 L HN 0.489 nan 8.230 nan 0.000 0.564 93 F N -5.049 114.732 119.950 -0.280 0.000 2.839 93 F HA 0.253 4.780 4.527 -0.000 0.000 0.355 93 F C 1.734 177.581 175.800 0.077 0.000 0.904 93 F CA -0.175 57.769 58.000 -0.093 0.000 1.098 93 F CB -0.257 38.632 39.000 -0.185 0.000 0.982 93 F HN -0.126 nan 8.300 nan 0.000 0.600 94 S N -0.635 115.012 115.700 -0.089 0.000 2.388 94 S HA -0.047 4.423 4.470 -0.001 0.000 0.223 94 S C 0.578 175.206 174.600 0.047 0.000 1.034 94 S CA 0.619 58.848 58.200 0.048 0.000 0.963 94 S CB -0.683 62.498 63.200 -0.031 0.000 0.827 94 S HN 0.531 nan 8.310 nan 0.000 0.481 95 H N 3.179 122.238 119.070 -0.020 0.000 2.897 95 H HA 0.110 4.666 4.556 -0.000 0.000 0.347 95 H C -1.913 173.327 175.328 -0.146 0.000 1.068 95 H CA -1.085 54.833 56.048 -0.217 0.000 1.426 95 H CB 0.708 30.136 29.762 -0.556 0.000 1.410 95 H HN -0.104 nan 8.280 nan 0.000 0.597 96 P HA -0.233 nan 4.420 nan 0.000 0.217 96 P C 1.589 178.860 177.300 -0.049 0.000 1.148 96 P CA 0.941 63.931 63.100 -0.183 0.000 0.828 96 P CB 0.120 31.654 31.700 -0.278 0.000 0.783 97 V N -1.122 118.818 119.914 0.045 0.000 2.453 97 V HA -0.217 3.902 4.120 -0.001 0.000 0.252 97 V C 1.451 177.450 176.094 -0.158 0.000 1.068 97 V CA 1.705 63.915 62.300 -0.150 0.000 1.070 97 V CB -1.007 30.556 31.823 -0.433 0.000 0.664 97 V HN 0.042 nan 8.190 nan 0.000 0.461 98 F N 0.740 120.764 119.950 0.124 0.000 2.693 98 F HA 0.129 4.655 4.527 -0.001 0.000 0.303 98 F C 1.963 177.784 175.800 0.034 0.000 1.143 98 F CA 0.159 58.206 58.000 0.079 0.000 1.389 98 F CB -0.266 38.771 39.000 0.062 0.000 1.060 98 F HN 0.259 nan 8.300 nan 0.000 0.535 99 K N -0.291 120.195 120.400 0.143 0.000 2.281 99 K HA -0.214 4.105 4.320 -0.001 0.000 0.203 99 K C 0.786 177.421 176.600 0.059 0.000 1.046 99 K CA 1.911 58.244 56.287 0.076 0.000 0.938 99 K CB -0.158 32.361 32.500 0.032 0.000 0.737 99 K HN 0.176 nan 8.250 nan 0.000 0.458 100 D N 0.157 120.606 120.400 0.082 0.000 2.479 100 D HA 0.199 4.839 4.640 -0.001 0.000 0.218 100 D C -0.012 176.331 176.300 0.071 0.000 1.177 100 D CA 0.590 54.625 54.000 0.059 0.000 0.830 100 D CB 0.944 41.785 40.800 0.068 0.000 1.014 100 D HN 0.444 nan 8.370 nan 0.000 0.503 101 G N -1.843 107.018 108.800 0.101 0.000 2.408 101 G HA2 0.251 4.211 3.960 -0.001 0.000 0.682 101 G HA3 0.251 4.211 3.960 -0.001 0.000 0.682 101 G C 0.462 175.489 174.900 0.212 0.000 1.303 101 G CA -0.344 44.803 45.100 0.078 0.000 0.966 101 G HN 0.294 nan 8.290 nan 0.000 0.560 102 G N -1.312 107.548 108.800 0.101 0.000 2.598 102 G HA2 0.448 4.408 3.960 -0.001 0.000 0.225 102 G HA3 0.448 4.408 3.960 -0.001 0.000 0.225 102 G C 1.384 176.455 174.900 0.285 0.000 1.631 102 G CA 1.063 46.258 45.100 0.159 0.000 0.821 102 G HN 0.526 nan 8.290 nan 0.000 0.610 103 F N 2.264 122.243 119.950 0.049 0.000 2.202 103 F HA 0.021 4.548 4.527 -0.000 0.000 0.301 103 F C 2.700 178.551 175.800 0.086 0.000 1.082 103 F CA 1.481 59.520 58.000 0.065 0.000 1.313 103 F CB -0.852 38.178 39.000 0.050 0.000 1.024 103 F HN 0.294 nan 8.300 nan 0.000 0.495 104 T N -3.913 110.807 114.554 0.276 0.000 3.266 104 T HA 0.233 4.583 4.350 -0.001 0.000 0.278 104 T C 0.505 175.324 174.700 0.198 0.000 1.010 104 T CA -0.172 62.066 62.100 0.230 0.000 0.909 104 T CB -0.314 68.724 68.868 0.283 0.000 1.122 104 T HN -0.005 nan 8.240 nan 0.000 0.536 105 S N 1.061 116.873 115.700 0.188 0.000 2.568 105 S HA 0.150 4.619 4.470 -0.001 0.000 0.282 105 S C 1.286 175.968 174.600 0.137 0.000 1.338 105 S CA -0.396 57.901 58.200 0.161 0.000 1.045 105 S CB 0.251 63.563 63.200 0.187 0.000 0.873 105 S HN 0.445 nan 8.310 nan 0.000 0.516 106 N N 1.972 120.741 118.700 0.114 0.000 2.331 106 N HA -0.007 4.732 4.740 -0.001 0.000 0.180 106 N C 0.050 175.608 175.510 0.081 0.000 1.019 106 N CA 0.520 53.626 53.050 0.093 0.000 0.881 106 N CB -0.220 38.317 38.487 0.082 0.000 0.972 106 N HN 0.681 nan 8.380 nan 0.000 0.435 107 D N 0.598 121.048 120.400 0.083 0.000 2.317 107 D HA 0.016 4.656 4.640 -0.001 0.000 0.252 107 D C 1.037 177.390 176.300 0.089 0.000 1.174 107 D CA -0.102 53.941 54.000 0.073 0.000 0.866 107 D CB 1.088 41.925 40.800 0.061 0.000 1.127 107 D HN 0.050 nan 8.370 nan 0.000 0.467 108 R N 2.465 123.009 120.500 0.073 0.000 2.115 108 R HA -0.137 4.203 4.340 -0.001 0.000 0.226 108 R C 2.043 178.396 176.300 0.088 0.000 1.100 108 R CA 1.549 57.695 56.100 0.077 0.000 0.980 108 R CB 0.041 30.374 30.300 0.055 0.000 0.875 108 R HN 0.526 nan 8.270 nan 0.000 0.445 109 S N 0.483 116.228 115.700 0.076 0.000 2.368 109 S HA -0.124 4.345 4.470 -0.001 0.000 0.224 109 S C 2.058 176.736 174.600 0.130 0.000 1.029 109 S CA 1.161 59.409 58.200 0.079 0.000 0.988 109 S CB -0.475 62.749 63.200 0.040 0.000 0.838 109 S HN 0.363 nan 8.310 nan 0.000 0.462 110 I N 1.986 122.635 120.570 0.133 0.000 2.208 110 I HA -0.196 3.974 4.170 -0.001 0.000 0.245 110 I C 3.063 179.362 176.117 0.304 0.000 1.097 110 I CA 1.434 62.862 61.300 0.214 0.000 1.363 110 I CB -0.442 37.650 38.000 0.154 0.000 1.051 110 I HN 0.291 nan 8.210 nan 0.000 0.413 111 R N 0.634 121.273 120.500 0.233 0.000 2.091 111 R HA -0.166 4.174 4.340 -0.001 0.000 0.238 111 R C 2.454 178.891 176.300 0.228 0.000 1.136 111 R CA 1.327 57.571 56.100 0.240 0.000 0.959 111 R CB -0.397 30.003 30.300 0.167 0.000 0.856 111 R HN 0.421 nan 8.270 nan 0.000 0.437 112 R N -0.136 120.478 120.500 0.189 0.000 2.066 112 R HA -0.124 4.216 4.340 -0.001 0.000 0.232 112 R C 2.198 178.632 176.300 0.223 0.000 1.131 112 R CA 1.600 57.794 56.100 0.157 0.000 0.955 112 R CB -0.476 29.899 30.300 0.124 0.000 0.851 112 R HN 0.209 nan 8.270 nan 0.000 0.432 113 F N 1.524 121.549 119.950 0.125 0.000 2.134 113 F HA -0.217 4.309 4.527 -0.001 0.000 0.299 113 F C 2.317 178.258 175.800 0.235 0.000 1.097 113 F CA 1.465 59.551 58.000 0.144 0.000 1.264 113 F CB -0.184 38.877 39.000 0.103 0.000 1.001 113 F HN 0.014 nan 8.300 nan 0.000 0.479 114 A N 0.476 123.450 122.820 0.256 0.000 1.883 114 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 114 A C 2.069 179.753 177.584 0.167 0.000 1.186 114 A CA 1.883 54.043 52.037 0.205 0.000 0.624 114 A CB -1.278 17.933 19.000 0.351 0.000 0.822 114 A HN 0.529 nan 8.150 nan 0.000 0.444 115 L N -0.454 120.914 121.223 0.241 0.000 2.093 115 L HA 0.020 4.360 4.340 -0.001 0.000 0.208 115 L C 2.648 179.542 176.870 0.039 0.000 1.085 115 L CA 2.048 57.005 54.840 0.196 0.000 0.755 115 L CB -0.740 41.340 42.059 0.035 0.000 0.904 115 L HN 0.342 nan 8.230 nan 0.000 0.435 116 A N -0.355 122.465 122.820 0.000 0.000 1.883 116 A HA -0.293 4.026 4.320 -0.001 0.000 0.217 116 A C 2.466 180.057 177.584 0.011 0.000 1.186 116 A CA 2.105 54.129 52.037 -0.022 0.000 0.624 116 A CB -0.709 18.334 19.000 0.071 0.000 0.822 116 A HN 0.497 nan 8.150 nan 0.000 0.444 117 K N -0.439 119.892 120.400 -0.115 0.000 2.103 117 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 117 K C 1.808 178.406 176.600 -0.003 0.000 1.048 117 K CA 1.627 57.828 56.287 -0.144 0.000 0.930 117 K CB -0.239 32.013 32.500 -0.413 0.000 0.716 117 K HN 0.266 nan 8.250 nan 0.000 0.444 118 V N 1.497 121.433 119.914 0.037 0.000 2.323 118 V HA -0.231 3.889 4.120 -0.001 0.000 0.244 118 V C 2.274 178.377 176.094 0.014 0.000 1.041 118 V CA 1.471 63.849 62.300 0.129 0.000 1.025 118 V CB -0.323 31.650 31.823 0.251 0.000 0.656 118 V HN 0.305 nan 8.190 nan 0.000 0.451 119 L N -0.686 120.462 121.223 -0.126 0.000 2.012 119 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 119 L C 2.523 179.225 176.870 -0.280 0.000 1.073 119 L CA 2.105 56.723 54.840 -0.370 0.000 0.748 119 L CB -0.871 40.818 42.059 -0.618 0.000 0.891 119 L HN 0.412 nan 8.230 nan 0.000 0.431 120 H N -1.078 117.935 119.070 -0.095 0.000 2.319 120 H HA -0.179 4.377 4.556 -0.001 0.000 0.299 120 H C 2.161 177.504 175.328 0.024 0.000 1.092 120 H CA 1.761 57.796 56.048 -0.021 0.000 1.302 120 H CB -0.056 29.687 29.762 -0.032 0.000 1.373 120 H HN 0.245 nan 8.280 nan 0.000 0.497 121 N N 0.441 119.234 118.700 0.156 0.000 2.289 121 N HA -0.111 4.629 4.740 -0.001 0.000 0.184 121 N C 1.524 177.114 175.510 0.133 0.000 1.016 121 N CA 0.756 53.920 53.050 0.191 0.000 0.872 121 N CB -0.122 38.532 38.487 0.277 0.000 0.973 121 N HN 0.356 nan 8.380 nan 0.000 0.433 122 I N 0.127 120.647 120.570 -0.083 0.000 2.252 122 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 122 I C 1.537 177.566 176.117 -0.146 0.000 1.102 122 I CA 0.982 62.127 61.300 -0.259 0.000 1.385 122 I CB -0.325 37.553 38.000 -0.205 0.000 1.064 122 I HN 0.123 nan 8.210 nan 0.000 0.414 123 D N 0.977 121.395 120.400 0.030 0.000 2.103 123 D HA -0.213 4.427 4.640 -0.001 0.000 0.190 123 D C 2.050 178.311 176.300 -0.064 0.000 0.997 123 D CA 1.327 55.333 54.000 0.009 0.000 0.833 123 D CB -0.511 40.397 40.800 0.182 0.000 0.961 123 D HN 0.159 nan 8.370 nan 0.000 0.447 124 L N 1.049 122.297 121.223 0.041 0.000 2.013 124 L HA -0.186 4.154 4.340 -0.001 0.000 0.212 124 L C 2.209 179.112 176.870 0.056 0.000 1.073 124 L CA 2.241 57.131 54.840 0.084 0.000 0.753 124 L CB -0.880 41.275 42.059 0.160 0.000 0.890 124 L HN 0.013 nan 8.230 nan 0.000 0.432 125 A N -0.523 122.318 122.820 0.035 0.000 1.892 125 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 125 A C 2.462 180.000 177.584 -0.078 0.000 1.188 125 A CA 2.358 54.411 52.037 0.025 0.000 0.631 125 A CB -1.343 17.743 19.000 0.144 0.000 0.822 125 A HN 0.635 nan 8.150 nan 0.000 0.447 126 A N 0.541 123.197 122.820 -0.274 0.000 1.877 126 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 126 A C 2.039 179.492 177.584 -0.218 0.000 1.186 126 A CA 1.863 53.628 52.037 -0.453 0.000 0.620 126 A CB -0.705 17.491 19.000 -1.339 0.000 0.822 126 A HN 0.810 nan 8.150 nan 0.000 0.443 127 E N -0.864 119.253 120.200 -0.137 0.000 2.204 127 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 127 E C 1.608 178.224 176.600 0.027 0.000 0.989 127 E CA 1.207 57.592 56.400 -0.025 0.000 0.824 127 E CB -0.313 29.398 29.700 0.018 0.000 0.756 127 E HN 0.493 nan 8.360 nan 0.000 0.477 128 M N 0.257 119.895 119.600 0.063 0.000 2.619 128 M HA 0.098 4.578 4.480 -0.001 0.000 0.251 128 M C 1.359 177.702 176.300 0.071 0.000 1.106 128 M CA 1.203 56.575 55.300 0.119 0.000 1.086 128 M CB -0.061 32.674 32.600 0.226 0.000 1.465 128 M HN 0.476 nan 8.290 nan 0.000 0.506 129 G N 1.116 109.930 108.800 0.024 0.000 2.147 129 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.244 129 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.244 129 G C 0.304 175.212 174.900 0.013 0.000 1.005 129 G CA 0.234 45.340 45.100 0.010 0.000 0.713 129 G HN 0.770 nan 8.290 nan 0.000 0.515 130 A N 0.027 122.856 122.820 0.015 0.000 2.462 130 A HA 0.582 4.902 4.320 -0.001 0.000 0.243 130 A C 1.283 178.878 177.584 0.018 0.000 1.076 130 A CA 0.981 53.028 52.037 0.017 0.000 0.773 130 A CB 0.249 19.253 19.000 0.006 0.000 1.010 130 A HN 0.962 nan 8.150 nan 0.000 0.493 131 E N 1.142 121.357 120.200 0.025 0.000 2.276 131 E HA 0.049 4.399 4.350 -0.001 0.000 0.193 131 E C -0.059 176.562 176.600 0.035 0.000 0.983 131 E CA 0.910 57.324 56.400 0.022 0.000 0.861 131 E CB 0.016 29.727 29.700 0.019 0.000 0.817 131 E HN 0.482 nan 8.360 nan 0.000 0.485 132 T N 0.579 115.154 114.554 0.035 0.000 2.863 132 T HA 0.441 4.790 4.350 -0.001 0.000 0.285 132 T C -1.570 173.162 174.700 0.053 0.000 1.009 132 T CA -0.632 61.496 62.100 0.046 0.000 0.989 132 T CB 1.476 70.331 68.868 -0.021 0.000 1.004 132 T HN 0.108 nan 8.240 nan 0.000 0.455 133 F N 3.203 123.136 119.950 -0.028 0.000 2.445 133 F HA 0.607 5.134 4.527 -0.000 0.000 0.348 133 F C -0.748 175.047 175.800 -0.009 0.000 1.125 133 F CA -0.771 57.208 58.000 -0.035 0.000 0.983 133 F CB 0.836 39.844 39.000 0.013 0.000 1.198 133 F HN 0.291 nan 8.300 nan 0.000 0.436 134 V N 7.112 126.752 119.914 -0.457 0.000 2.481 134 V HA 0.395 4.515 4.120 -0.001 0.000 0.286 134 V C -0.010 175.912 176.094 -0.287 0.000 1.042 134 V CA -0.497 61.645 62.300 -0.262 0.000 0.928 134 V CB 1.721 33.391 31.823 -0.256 0.000 0.986 134 V HN 0.712 nan 8.190 nan 0.000 0.462 135 M N 4.847 124.423 119.600 -0.040 0.000 2.134 135 M HA 0.332 4.811 4.480 -0.001 0.000 0.310 135 M C -1.468 174.885 176.300 0.088 0.000 0.966 135 M CA -0.185 55.111 55.300 -0.008 0.000 0.922 135 M CB 1.924 34.557 32.600 0.055 0.000 1.537 135 M HN 0.789 nan 8.290 nan 0.000 0.424 136 W N 3.953 125.191 121.300 -0.103 0.000 2.338 136 W HA 0.627 5.287 4.660 -0.001 0.000 0.315 136 W C -0.115 176.335 176.519 -0.116 0.000 1.005 136 W CA -1.061 56.234 57.345 -0.083 0.000 1.380 136 W CB 1.152 30.562 29.460 -0.083 0.000 1.235 136 W HN 0.724 nan 8.180 nan 0.000 0.409 137 G N 3.683 112.135 108.800 -0.581 0.000 3.213 137 G HA2 0.294 4.254 3.960 -0.001 0.000 0.263 137 G HA3 0.294 4.254 3.960 -0.001 0.000 0.263 137 G C 0.971 175.273 174.900 -0.997 0.000 0.829 137 G CA 0.065 44.771 45.100 -0.656 0.000 1.983 137 G HN 0.832 nan 8.290 nan 0.000 0.616 138 G N 1.472 109.237 108.800 -1.725 0.000 2.450 138 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.220 138 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.220 138 G C 1.693 176.147 174.900 -0.742 0.000 1.130 138 G CA 0.182 44.229 45.100 -1.756 0.000 0.760 138 G HN 0.467 nan 8.290 nan 0.000 0.557 139 R N 0.403 120.605 120.500 -0.496 0.000 2.362 139 R HA 0.119 4.459 4.340 -0.001 0.000 0.227 139 R C -0.273 175.874 176.300 -0.255 0.000 0.905 139 R CA -0.019 55.921 56.100 -0.267 0.000 1.067 139 R CB 0.389 30.628 30.300 -0.101 0.000 1.078 139 R HN 0.263 nan 8.270 nan 0.000 0.516 140 E N 1.556 121.566 120.200 -0.318 0.000 2.003 140 E HA 0.388 4.738 4.350 -0.001 0.000 0.279 140 E C 0.656 176.863 176.600 -0.655 0.000 1.132 140 E CA -0.041 56.204 56.400 -0.258 0.000 0.888 140 E CB 0.740 30.374 29.700 -0.109 0.000 1.056 140 E HN 0.368 nan 8.360 nan 0.000 0.399 141 G N 1.043 109.337 108.800 -0.843 0.000 2.455 141 G HA2 0.386 4.346 3.960 -0.001 0.000 0.223 141 G HA3 0.386 4.346 3.960 -0.001 0.000 0.223 141 G C -1.076 173.453 174.900 -0.619 0.000 1.226 141 G CA -0.033 44.313 45.100 -1.258 0.000 0.948 141 G HN 0.677 nan 8.290 nan 0.000 0.478 142 S N -1.605 113.832 115.700 -0.438 0.000 2.587 142 S HA 0.645 5.114 4.470 -0.001 0.000 0.269 142 S C -0.188 174.240 174.600 -0.287 0.000 1.154 142 S CA -0.049 58.003 58.200 -0.247 0.000 0.824 142 S CB 2.161 65.298 63.200 -0.106 0.000 1.118 142 S HN 0.540 nan 8.310 nan 0.000 0.462 143 E N -0.347 119.610 120.200 -0.405 0.000 2.251 143 E HA 0.312 4.662 4.350 -0.001 0.000 0.194 143 E C -0.856 175.300 176.600 -0.740 0.000 0.964 143 E CA 0.816 56.817 56.400 -0.666 0.000 0.868 143 E CB 0.114 29.187 29.700 -1.045 0.000 0.828 143 E HN 0.651 nan 8.360 nan 0.000 0.481 144 Y N -0.241 120.050 120.300 -0.016 0.000 2.446 144 Y HA 0.283 4.832 4.550 -0.001 0.000 0.345 144 Y C 0.599 176.508 175.900 0.014 0.000 0.984 144 Y CA -1.142 56.958 58.100 0.000 0.000 1.058 144 Y CB 1.484 39.946 38.460 0.004 0.000 1.220 144 Y HN -0.223 nan 8.280 nan 0.000 0.455 145 D N 1.950 122.447 120.400 0.162 0.000 2.219 145 D HA -0.071 4.569 4.640 -0.001 0.000 0.205 145 D C 1.900 178.269 176.300 0.114 0.000 0.970 145 D CA 1.350 55.417 54.000 0.112 0.000 0.851 145 D CB -0.144 40.707 40.800 0.085 0.000 0.943 145 D HN 0.925 nan 8.370 nan 0.000 0.488 146 G N -0.322 108.550 108.800 0.121 0.000 3.141 146 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.218 146 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.218 146 G C 1.504 176.464 174.900 0.101 0.000 1.170 146 G CA -0.091 45.065 45.100 0.092 0.000 0.769 146 G HN 0.099 nan 8.290 nan 0.000 0.546 147 S N 0.049 115.830 115.700 0.135 0.000 2.423 147 S HA 0.081 4.551 4.470 -0.001 0.000 0.231 147 S C 0.954 175.626 174.600 0.121 0.000 1.014 147 S CA 0.824 59.103 58.200 0.132 0.000 0.965 147 S CB 0.103 63.396 63.200 0.155 0.000 0.785 147 S HN 0.154 nan 8.310 nan 0.000 0.495 148 K N 1.490 121.971 120.400 0.135 0.000 2.385 148 K HA 0.312 4.632 4.320 -0.001 0.000 0.248 148 K C -1.305 175.352 176.600 0.095 0.000 0.955 148 K CA -0.720 55.653 56.287 0.144 0.000 0.816 148 K CB 1.301 33.962 32.500 0.268 0.000 1.250 148 K HN -0.092 nan 8.250 nan 0.000 0.434 149 D N 3.013 123.451 120.400 0.063 0.000 2.380 149 D HA 0.143 4.783 4.640 -0.001 0.000 0.230 149 D C 0.825 177.115 176.300 -0.016 0.000 1.154 149 D CA -0.213 53.803 54.000 0.026 0.000 0.859 149 D CB 0.661 41.472 40.800 0.018 0.000 1.045 149 D HN 0.382 nan 8.370 nan 0.000 0.495 150 L N 3.333 124.537 121.223 -0.032 0.000 2.141 150 L HA -0.058 4.281 4.340 -0.001 0.000 0.209 150 L C 2.450 179.228 176.870 -0.154 0.000 1.094 150 L CA 1.087 55.851 54.840 -0.126 0.000 0.763 150 L CB -0.249 41.777 42.059 -0.056 0.000 0.908 150 L HN 0.447 nan 8.230 nan 0.000 0.437 151 A N 0.065 122.840 122.820 -0.074 0.000 1.897 151 A HA -0.042 4.278 4.320 -0.001 0.000 0.215 151 A C 2.544 180.096 177.584 -0.054 0.000 1.181 151 A CA 1.423 53.428 52.037 -0.053 0.000 0.620 151 A CB -0.624 18.362 19.000 -0.022 0.000 0.821 151 A HN 0.342 nan 8.150 nan 0.000 0.443 152 A N -0.023 122.770 122.820 -0.044 0.000 1.930 152 A HA 0.200 4.520 4.320 -0.001 0.000 0.217 152 A C 2.483 180.040 177.584 -0.044 0.000 1.175 152 A CA 1.917 53.938 52.037 -0.026 0.000 0.627 152 A CB -0.986 18.011 19.000 -0.004 0.000 0.815 152 A HN 1.015 nan 8.150 nan 0.000 0.443 153 A N -0.106 122.647 122.820 -0.113 0.000 1.908 153 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 153 A C 2.147 179.617 177.584 -0.190 0.000 1.181 153 A CA 1.659 53.580 52.037 -0.193 0.000 0.627 153 A CB -0.626 18.076 19.000 -0.497 0.000 0.818 153 A HN 0.485 nan 8.150 nan 0.000 0.445 154 L N -0.794 120.319 121.223 -0.184 0.000 2.109 154 L HA -0.132 4.207 4.340 -0.001 0.000 0.207 154 L C 2.068 178.999 176.870 0.101 0.000 1.086 154 L CA 1.141 55.971 54.840 -0.017 0.000 0.760 154 L CB -0.570 41.493 42.059 0.006 0.000 0.910 154 L HN 0.249 nan 8.230 nan 0.000 0.437 155 D N -0.079 120.343 120.400 0.036 0.000 2.097 155 D HA -0.136 4.504 4.640 -0.001 0.000 0.195 155 D C 2.395 178.720 176.300 0.043 0.000 0.989 155 D CA 0.916 54.937 54.000 0.035 0.000 0.827 155 D CB -0.080 40.724 40.800 0.007 0.000 0.966 155 D HN 0.067 nan 8.370 nan 0.000 0.456 156 R N 0.128 120.650 120.500 0.037 0.000 2.081 156 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 156 R C 2.220 178.559 176.300 0.064 0.000 1.131 156 R CA 0.619 56.744 56.100 0.041 0.000 0.960 156 R CB -0.928 29.407 30.300 0.058 0.000 0.856 156 R HN 0.280 nan 8.270 nan 0.000 0.436 157 M N 0.575 120.259 119.600 0.140 0.000 2.086 157 M HA -0.130 4.350 4.480 -0.001 0.000 0.261 157 M C 2.297 178.798 176.300 0.334 0.000 1.067 157 M CA 1.678 57.131 55.300 0.254 0.000 1.116 157 M CB -0.222 32.466 32.600 0.146 0.000 1.348 157 M HN -0.048 nan 8.290 nan 0.000 0.407 158 R N -0.266 120.449 120.500 0.357 0.000 2.083 158 R HA -0.216 4.124 4.340 -0.001 0.000 0.237 158 R C 2.244 178.563 176.300 0.031 0.000 1.137 158 R CA 2.152 58.366 56.100 0.190 0.000 0.951 158 R CB -0.476 29.846 30.300 0.037 0.000 0.851 158 R HN 0.631 nan 8.270 nan 0.000 0.434 159 E N -0.985 119.203 120.200 -0.020 0.000 2.038 159 E HA -0.180 4.170 4.350 -0.001 0.000 0.195 159 E C 1.823 178.308 176.600 -0.192 0.000 1.000 159 E CA 1.572 57.922 56.400 -0.083 0.000 0.803 159 E CB -0.345 29.307 29.700 -0.079 0.000 0.750 159 E HN 0.529 nan 8.360 nan 0.000 0.448 160 G N 0.367 108.917 108.800 -0.416 0.000 2.459 160 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.217 160 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.217 160 G C 1.672 176.261 174.900 -0.520 0.000 1.183 160 G CA 1.098 45.608 45.100 -0.983 0.000 0.776 160 G HN 0.254 nan 8.290 nan 0.000 0.552 161 V N 1.092 120.945 119.914 -0.102 0.000 2.343 161 V HA -0.137 3.983 4.120 -0.001 0.000 0.247 161 V C 2.526 178.698 176.094 0.130 0.000 1.051 161 V CA 2.120 64.541 62.300 0.201 0.000 1.036 161 V CB -0.360 31.696 31.823 0.388 0.000 0.654 161 V HN 0.253 nan 8.190 nan 0.000 0.451 162 D N -0.265 120.184 120.400 0.081 0.000 2.149 162 D HA -0.103 4.537 4.640 -0.001 0.000 0.201 162 D C 2.308 178.689 176.300 0.134 0.000 0.972 162 D CA 1.604 55.702 54.000 0.163 0.000 0.835 162 D CB -0.143 40.721 40.800 0.107 0.000 0.966 162 D HN 0.397 nan 8.370 nan 0.000 0.476 163 T N 0.652 115.219 114.554 0.022 0.000 2.708 163 T HA -0.129 4.221 4.350 -0.001 0.000 0.266 163 T C 2.006 176.709 174.700 0.004 0.000 1.037 163 T CA 1.537 63.630 62.100 -0.012 0.000 1.146 163 T CB -0.246 68.571 68.868 -0.086 0.000 0.865 163 T HN 0.169 nan 8.240 nan 0.000 0.435 164 A N 1.399 124.229 122.820 0.017 0.000 1.902 164 A HA 0.145 4.464 4.320 -0.001 0.000 0.217 164 A C 2.617 180.243 177.584 0.071 0.000 1.181 164 A CA 1.869 53.939 52.037 0.056 0.000 0.623 164 A CB -1.050 18.027 19.000 0.129 0.000 0.818 164 A HN 0.515 nan 8.150 nan 0.000 0.443 165 A N -0.673 122.181 122.820 0.056 0.000 1.929 165 A HA 0.216 4.536 4.320 -0.001 0.000 0.216 165 A C 2.361 179.824 177.584 -0.201 0.000 1.176 165 A CA 1.711 53.748 52.037 -0.001 0.000 0.628 165 A CB -1.211 17.841 19.000 0.087 0.000 0.816 165 A HN 0.668 nan 8.150 nan 0.000 0.444 166 G N -1.543 107.080 108.800 -0.294 0.000 2.404 166 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.215 166 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.215 166 G C 1.539 176.336 174.900 -0.172 0.000 1.174 166 G CA 1.202 46.049 45.100 -0.422 0.000 0.780 166 G HN 0.535 nan 8.290 nan 0.000 0.537 167 Y N 1.265 121.458 120.300 -0.180 0.000 2.097 167 Y HA -0.155 4.395 4.550 -0.000 0.000 0.282 167 Y C 2.642 178.435 175.900 -0.177 0.000 1.152 167 Y CA 1.613 59.618 58.100 -0.157 0.000 1.136 167 Y CB -0.316 38.072 38.460 -0.121 0.000 0.975 167 Y HN 0.177 nan 8.280 nan 0.000 0.498 168 I N 0.307 120.807 120.570 -0.116 0.000 2.113 168 I HA -0.436 3.734 4.170 -0.001 0.000 0.242 168 I C 2.446 178.413 176.117 -0.250 0.000 1.064 168 I CA 2.061 63.275 61.300 -0.143 0.000 1.320 168 I CB -0.415 37.590 38.000 0.008 0.000 1.028 168 I HN 0.222 nan 8.210 nan 0.000 0.406 169 K N 0.293 120.566 120.400 -0.211 0.000 2.009 169 K HA -0.212 4.108 4.320 -0.001 0.000 0.210 169 K C 1.819 178.275 176.600 -0.241 0.000 1.049 169 K CA 1.881 58.051 56.287 -0.195 0.000 0.929 169 K CB -0.242 32.145 32.500 -0.189 0.000 0.714 169 K HN 0.269 nan 8.250 nan 0.000 0.440 170 D N 0.658 120.889 120.400 -0.282 0.000 2.104 170 D HA -0.137 4.503 4.640 -0.001 0.000 0.194 170 D C 1.625 177.684 176.300 -0.401 0.000 0.994 170 D CA 1.161 54.989 54.000 -0.287 0.000 0.830 170 D CB 0.003 40.656 40.800 -0.244 0.000 0.959 170 D HN 0.004 nan 8.370 nan 0.000 0.452 171 K N -0.273 119.732 120.400 -0.658 0.000 2.486 171 K HA 0.077 4.396 4.320 -0.001 0.000 0.194 171 K C 1.299 177.484 176.600 -0.693 0.000 1.033 171 K CA 0.660 56.426 56.287 -0.869 0.000 1.004 171 K CB 0.106 31.630 32.500 -1.627 0.000 0.798 171 K HN 0.248 nan 8.250 nan 0.000 0.495 172 G N 1.430 109.970 108.800 -0.433 0.000 2.166 172 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.260 172 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.260 172 G C 0.050 174.890 174.900 -0.100 0.000 0.986 172 G CA 0.225 45.190 45.100 -0.225 0.000 0.683 172 G HN 0.409 nan 8.290 nan 0.000 0.527 173 Y N 0.037 120.267 120.300 -0.117 0.000 2.597 173 Y HA 0.121 4.671 4.550 -0.000 0.000 0.336 173 Y C 1.300 177.163 175.900 -0.062 0.000 1.216 173 Y CA -0.186 57.861 58.100 -0.087 0.000 1.463 173 Y CB 0.491 38.889 38.460 -0.103 0.000 1.303 173 Y HN 0.130 nan 8.280 nan 0.000 0.576 174 N N 5.165 123.948 118.700 0.137 0.000 3.229 174 N HA 0.243 4.982 4.740 -0.001 0.000 0.275 174 N C -1.685 173.851 175.510 0.043 0.000 1.225 174 N CA 0.128 53.212 53.050 0.057 0.000 1.119 174 N CB -0.308 38.201 38.487 0.036 0.000 1.392 174 N HN 0.590 nan 8.380 nan 0.000 0.520 175 L N 1.524 122.782 121.223 0.058 0.000 2.445 175 L HA 0.526 4.866 4.340 -0.001 0.000 0.262 175 L C -0.193 176.726 176.870 0.083 0.000 0.974 175 L CA -0.797 54.083 54.840 0.066 0.000 0.822 175 L CB 2.660 44.767 42.059 0.080 0.000 1.339 175 L HN 0.079 nan 8.230 nan 0.000 0.409 176 R N 2.368 122.929 120.500 0.102 0.000 2.711 176 R HA 0.659 4.999 4.340 -0.001 0.000 0.284 176 R C -1.045 175.441 176.300 0.309 0.000 0.968 176 R CA -0.876 55.333 56.100 0.181 0.000 0.924 176 R CB 2.595 32.902 30.300 0.013 0.000 1.162 176 R HN 0.454 nan 8.270 nan 0.000 0.465 177 I N 1.734 122.530 120.570 0.376 0.000 2.365 177 I HA 0.325 4.495 4.170 -0.001 0.000 0.291 177 I C 0.042 176.376 176.117 0.362 0.000 1.004 177 I CA -0.238 61.288 61.300 0.376 0.000 1.311 177 I CB 1.679 39.885 38.000 0.342 0.000 1.401 177 I HN 0.580 nan 8.210 nan 0.000 0.491 178 A N 7.823 130.808 122.820 0.275 0.000 2.319 178 A HA 0.736 5.056 4.320 -0.001 0.000 0.310 178 A C -0.667 177.005 177.584 0.146 0.000 1.152 178 A CA -0.552 51.606 52.037 0.201 0.000 0.783 178 A CB 0.664 19.803 19.000 0.232 0.000 1.184 178 A HN 0.659 nan 8.150 nan 0.000 0.474 179 L N 1.607 122.909 121.223 0.132 0.000 2.334 179 L HA 0.502 4.841 4.340 -0.001 0.000 0.277 179 L C 0.498 177.458 176.870 0.150 0.000 1.075 179 L CA -0.278 54.650 54.840 0.145 0.000 0.804 179 L CB 1.387 43.544 42.059 0.163 0.000 1.174 179 L HN 0.830 nan 8.230 nan 0.000 0.438 180 E N 4.836 125.151 120.200 0.192 0.000 2.186 180 E HA 0.367 4.717 4.350 -0.001 0.000 0.255 180 E C -2.521 174.291 176.600 0.353 0.000 0.881 180 E CA -1.951 54.603 56.400 0.257 0.000 0.752 180 E CB 1.727 31.585 29.700 0.263 0.000 1.176 180 E HN 0.250 nan 8.360 nan 0.000 0.421 181 P HA 0.218 nan 4.420 nan 0.000 0.277 181 P C -1.252 176.240 177.300 0.320 0.000 1.240 181 P CA -0.394 62.854 63.100 0.246 0.000 0.798 181 P CB 0.965 32.778 31.700 0.188 0.000 0.979 182 K N 2.653 123.151 120.400 0.164 0.000 2.575 182 K HA 0.253 4.573 4.320 -0.001 0.000 0.255 182 K C -2.340 174.232 176.600 -0.047 0.000 0.953 182 K CA -1.620 54.649 56.287 -0.031 0.000 0.840 182 K CB 2.342 34.764 32.500 -0.129 0.000 1.303 182 K HN 0.090 nan 8.250 nan 0.000 0.438 183 P HA -0.120 nan 4.420 nan 0.000 0.218 183 P C -0.618 176.623 177.300 -0.099 0.000 1.152 183 P CA 1.003 64.058 63.100 -0.074 0.000 0.826 183 P CB 0.078 31.753 31.700 -0.042 0.000 0.790 184 N N -1.985 116.655 118.700 -0.101 0.000 3.116 184 N HA 0.095 4.834 4.740 -0.001 0.000 0.244 184 N C -1.359 174.102 175.510 -0.081 0.000 1.485 184 N CA -0.462 52.528 53.050 -0.101 0.000 0.884 184 N CB 1.020 39.459 38.487 -0.081 0.000 1.415 184 N HN -0.234 nan 8.380 nan 0.000 0.524 185 E N 0.137 120.296 120.200 -0.067 0.000 7.319 185 E HA -0.072 4.278 4.350 -0.001 0.000 0.251 185 E C -2.246 174.363 176.600 0.014 0.000 0.944 185 E CA -0.045 56.338 56.400 -0.028 0.000 1.530 185 E CB -0.040 29.656 29.700 -0.006 0.000 0.918 185 E HN 0.642 nan 8.360 nan 0.000 0.271 186 P HA 0.010 nan 4.420 nan 0.000 0.245 186 P C 0.397 177.641 177.300 -0.092 0.000 1.206 186 P CA 0.406 63.482 63.100 -0.041 0.000 0.781 186 P CB 0.335 32.024 31.700 -0.018 0.000 0.994 187 R N -0.337 120.078 120.500 -0.142 0.000 2.549 187 R HA 0.404 4.744 4.340 -0.001 0.000 0.267 187 R C 1.907 178.102 176.300 -0.174 0.000 1.045 187 R CA -0.117 55.872 56.100 -0.186 0.000 1.115 187 R CB -0.780 29.363 30.300 -0.261 0.000 1.121 187 R HN -0.042 nan 8.270 nan 0.000 0.543 188 G N 0.168 108.846 108.800 -0.203 0.000 2.418 188 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.217 188 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.217 188 G C -0.057 174.744 174.900 -0.164 0.000 1.158 188 G CA 0.779 45.771 45.100 -0.179 0.000 0.771 188 G HN 0.459 nan 8.290 nan 0.000 0.545 189 D N -0.550 119.726 120.400 -0.206 0.000 2.896 189 D HA 0.471 5.110 4.640 -0.001 0.000 0.241 189 D C -0.818 175.301 176.300 -0.301 0.000 1.188 189 D CA -0.338 53.544 54.000 -0.197 0.000 0.879 189 D CB 2.457 43.167 40.800 -0.151 0.000 1.553 189 D HN 0.008 nan 8.370 nan 0.000 0.515 190 I N 1.849 122.259 120.570 -0.267 0.000 2.460 190 I HA 0.319 4.488 4.170 -0.001 0.000 0.298 190 I C 0.281 176.240 176.117 -0.264 0.000 0.989 190 I CA -0.817 60.272 61.300 -0.353 0.000 1.173 190 I CB 1.319 39.166 38.000 -0.254 0.000 1.338 190 I HN 0.174 nan 8.210 nan 0.000 0.456 191 F N 5.264 125.120 119.950 -0.157 0.000 2.506 191 F HA 0.194 4.721 4.527 -0.000 0.000 0.351 191 F C 0.710 176.401 175.800 -0.181 0.000 1.136 191 F CA -0.586 57.317 58.000 -0.162 0.000 1.298 191 F CB 0.334 39.244 39.000 -0.150 0.000 1.145 191 F HN 0.283 nan 8.300 nan 0.000 0.593 192 L N 2.308 123.552 121.223 0.035 0.000 3.664 192 L HA -0.202 4.138 4.340 -0.001 0.000 0.560 192 L C -1.823 175.033 176.870 -0.025 0.000 1.285 192 L CA -0.600 54.236 54.840 -0.006 0.000 0.864 192 L CB -1.246 40.771 42.059 -0.071 0.000 1.512 192 L HN 0.479 nan 8.230 nan 0.000 0.853 193 P HA -0.079 nan 4.420 nan 0.000 0.221 193 P C 0.790 178.104 177.300 0.023 0.000 1.150 193 P CA 1.799 64.831 63.100 -0.114 0.000 0.800 193 P CB 0.219 31.783 31.700 -0.227 0.000 0.787 194 T N -5.276 109.369 114.554 0.153 0.000 2.838 194 T HA 0.362 4.712 4.350 -0.001 0.000 0.292 194 T C 1.061 175.905 174.700 0.240 0.000 1.113 194 T CA -0.689 61.550 62.100 0.232 0.000 1.008 194 T CB 1.346 70.381 68.868 0.279 0.000 1.259 194 T HN -0.285 nan 8.240 nan 0.000 0.520 195 V N 1.561 121.589 119.914 0.190 0.000 2.278 195 V HA -0.093 4.027 4.120 -0.001 0.000 0.251 195 V C 2.904 179.076 176.094 0.129 0.000 1.062 195 V CA 2.893 65.280 62.300 0.145 0.000 1.038 195 V CB -1.424 30.463 31.823 0.106 0.000 0.646 195 V HN 1.105 nan 8.190 nan 0.000 0.447 196 G N -1.266 107.596 108.800 0.102 0.000 2.446 196 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.217 196 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.217 196 G C 1.257 176.156 174.900 -0.001 0.000 1.168 196 G CA 1.374 46.482 45.100 0.014 0.000 0.771 196 G HN 0.665 nan 8.290 nan 0.000 0.551 197 H N 0.113 119.233 119.070 0.085 0.000 2.353 197 H HA 0.052 4.607 4.556 -0.001 0.000 0.300 197 H C 2.820 178.219 175.328 0.118 0.000 1.090 197 H CA 1.233 57.336 56.048 0.092 0.000 1.327 197 H CB -0.463 29.343 29.762 0.074 0.000 1.383 197 H HN 0.366 nan 8.280 nan 0.000 0.508 198 G N 0.602 109.538 108.800 0.227 0.000 2.421 198 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.216 198 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.216 198 G C 1.605 176.630 174.900 0.208 0.000 1.171 198 G CA 0.932 46.152 45.100 0.200 0.000 0.775 198 G HN 0.275 nan 8.290 nan 0.000 0.543 199 L N 0.881 122.186 121.223 0.137 0.000 2.042 199 L HA -0.095 4.244 4.340 -0.001 0.000 0.210 199 L C 3.426 180.356 176.870 0.101 0.000 1.076 199 L CA 1.154 56.051 54.840 0.095 0.000 0.749 199 L CB -0.579 41.523 42.059 0.073 0.000 0.893 199 L HN 0.289 nan 8.230 nan 0.000 0.432 200 A N 0.141 123.026 122.820 0.107 0.000 1.883 200 A HA -0.293 4.027 4.320 -0.001 0.000 0.217 200 A C 2.229 179.894 177.584 0.134 0.000 1.186 200 A CA 1.936 54.029 52.037 0.093 0.000 0.624 200 A CB -0.984 18.055 19.000 0.066 0.000 0.822 200 A HN 0.422 nan 8.150 nan 0.000 0.444 201 F N 0.687 120.662 119.950 0.041 0.000 2.095 201 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 201 F C 1.957 177.775 175.800 0.030 0.000 1.104 201 F CA 1.863 59.888 58.000 0.042 0.000 1.232 201 F CB -0.297 38.744 39.000 0.068 0.000 0.987 201 F HN 0.195 nan 8.300 nan 0.000 0.475 202 I N 0.494 121.093 120.570 0.050 0.000 2.194 202 I HA -0.311 3.859 4.170 -0.001 0.000 0.246 202 I C 2.106 178.142 176.117 -0.135 0.000 1.093 202 I CA 1.406 62.661 61.300 -0.074 0.000 1.355 202 I CB -0.598 37.411 38.000 0.014 0.000 1.046 202 I HN 0.146 nan 8.210 nan 0.000 0.413 203 E N 0.478 120.626 120.200 -0.086 0.000 2.333 203 E HA -0.189 4.160 4.350 -0.001 0.000 0.198 203 E C 1.847 178.376 176.600 -0.118 0.000 1.007 203 E CA 0.827 57.179 56.400 -0.080 0.000 0.845 203 E CB -0.183 29.494 29.700 -0.039 0.000 0.766 203 E HN 0.574 nan 8.360 nan 0.000 0.507 204 Q N -0.386 119.303 119.800 -0.186 0.000 2.356 204 Q HA 0.192 4.532 4.340 -0.001 0.000 0.205 204 Q C 0.789 176.636 176.000 -0.255 0.000 0.901 204 Q CA -0.029 55.654 55.803 -0.200 0.000 0.938 204 Q CB 0.593 29.213 28.738 -0.196 0.000 1.081 204 Q HN 0.278 nan 8.270 nan 0.000 0.517 205 L N 1.304 122.347 121.223 -0.300 0.000 2.371 205 L HA 0.100 4.440 4.340 -0.001 0.000 0.272 205 L C 1.816 178.561 176.870 -0.209 0.000 1.124 205 L CA -0.047 54.631 54.840 -0.271 0.000 0.816 205 L CB 0.784 42.681 42.059 -0.270 0.000 1.129 205 L HN 0.146 nan 8.230 nan 0.000 0.448 206 E N 1.607 121.654 120.200 -0.254 0.000 2.072 206 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 206 E C 0.453 176.760 176.600 -0.487 0.000 0.985 206 E CA 1.016 57.181 56.400 -0.392 0.000 0.801 206 E CB 0.287 29.655 29.700 -0.554 0.000 0.750 206 E HN 0.570 nan 8.360 nan 0.000 0.452 207 H N -1.046 118.004 119.070 -0.033 0.000 2.539 207 H HA 0.202 4.758 4.556 -0.001 0.000 0.293 207 H C 1.064 176.398 175.328 0.011 0.000 1.156 207 H CA 0.388 56.433 56.048 -0.005 0.000 1.012 207 H CB 0.594 30.363 29.762 0.013 0.000 1.600 207 H HN 0.218 nan 8.280 nan 0.000 0.538 208 G N 1.084 109.910 108.800 0.043 0.000 2.535 208 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.218 208 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.218 208 G C 1.478 176.426 174.900 0.080 0.000 1.122 208 G CA 0.680 45.800 45.100 0.034 0.000 0.769 208 G HN 0.461 nan 8.290 nan 0.000 0.549 209 D N 1.591 122.053 120.400 0.102 0.000 2.144 209 D HA -0.178 4.461 4.640 -0.001 0.000 0.199 209 D C 2.236 178.662 176.300 0.210 0.000 0.984 209 D CA 1.103 55.180 54.000 0.127 0.000 0.834 209 D CB -0.512 40.344 40.800 0.094 0.000 0.955 209 D HN 0.591 nan 8.370 nan 0.000 0.465 210 I N -1.740 118.961 120.570 0.219 0.000 3.904 210 I HA 0.256 4.426 4.170 -0.001 0.000 0.333 210 I C -0.473 175.882 176.117 0.396 0.000 1.361 210 I CA -0.552 60.918 61.300 0.284 0.000 1.116 210 I CB 0.538 38.641 38.000 0.172 0.000 1.028 210 I HN -0.301 nan 8.210 nan 0.000 0.398 211 V N 1.922 122.003 119.914 0.278 0.000 2.417 211 V HA 0.868 4.988 4.120 -0.001 0.000 0.291 211 V C 0.574 176.543 176.094 -0.208 0.000 1.024 211 V CA -0.205 62.186 62.300 0.151 0.000 0.861 211 V CB 0.947 32.853 31.823 0.139 0.000 0.985 211 V HN 0.435 nan 8.190 nan 0.000 0.436 212 G N 3.559 111.999 108.800 -0.601 0.000 3.021 212 G HA2 0.743 4.702 3.960 -0.001 0.000 0.290 212 G HA3 0.743 4.702 3.960 -0.001 0.000 0.290 212 G C -1.473 173.167 174.900 -0.433 0.000 1.291 212 G CA -0.745 43.667 45.100 -1.146 0.000 0.834 212 G HN 0.494 nan 8.290 nan 0.000 0.564 213 L N 0.033 121.076 121.223 -0.300 0.000 2.322 213 L HA 0.505 4.845 4.340 -0.001 0.000 0.269 213 L C -0.855 176.073 176.870 0.097 0.000 1.012 213 L CA -0.866 53.961 54.840 -0.022 0.000 0.815 213 L CB 2.189 44.254 42.059 0.010 0.000 1.295 213 L HN 0.589 nan 8.230 nan 0.000 0.438 214 N N 2.151 120.930 118.700 0.133 0.000 2.791 214 N HA 0.320 5.059 4.740 -0.001 0.000 0.265 214 N C -2.724 172.871 175.510 0.142 0.000 1.580 214 N CA -1.521 51.632 53.050 0.171 0.000 0.809 214 N CB 1.010 39.602 38.487 0.176 0.000 1.178 214 N HN 0.129 nan 8.380 nan 0.000 0.499 215 P HA 0.170 nan 4.420 nan 0.000 0.275 215 P C -0.817 176.589 177.300 0.177 0.000 1.228 215 P CA 0.014 63.231 63.100 0.195 0.000 0.786 215 P CB 1.011 32.849 31.700 0.230 0.000 0.927 216 E N 0.754 120.981 120.200 0.044 0.000 2.222 216 E HA 0.244 4.594 4.350 -0.001 0.000 0.267 216 E C 0.402 176.753 176.600 -0.415 0.000 0.884 216 E CA -0.522 55.712 56.400 -0.276 0.000 0.764 216 E CB 1.064 30.332 29.700 -0.720 0.000 1.169 216 E HN 0.245 nan 8.360 nan 0.000 0.413 217 T N 2.723 116.731 114.554 -0.910 0.000 2.624 217 T HA -0.201 4.148 4.350 -0.001 0.000 0.268 217 T C 1.516 175.891 174.700 -0.541 0.000 1.041 217 T CA 1.735 63.006 62.100 -1.380 0.000 1.159 217 T CB -0.376 67.970 68.868 -0.870 0.000 0.863 217 T HN 0.718 nan 8.240 nan 0.000 0.434 218 G N 0.000 108.623 108.800 -0.295 0.000 2.448 218 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.218 218 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.218 218 G C 1.217 176.142 174.900 0.041 0.000 1.135 218 G CA 0.419 45.453 45.100 -0.111 0.000 0.784 218 G HN 0.632 nan 8.290 nan 0.000 0.543 219 H N 0.218 119.226 119.070 -0.103 0.000 2.293 219 H HA -0.043 4.513 4.556 -0.001 0.000 0.300 219 H C 2.533 177.871 175.328 0.016 0.000 1.082 219 H CA 0.967 56.993 56.048 -0.037 0.000 1.308 219 H CB 0.309 30.063 29.762 -0.014 0.000 1.375 219 H HN 0.229 nan 8.280 nan 0.000 0.495 220 E N 1.151 121.472 120.200 0.202 0.000 2.085 220 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 220 E C 2.082 178.753 176.600 0.117 0.000 0.994 220 E CA 0.964 57.480 56.400 0.195 0.000 0.801 220 E CB -0.257 29.649 29.700 0.344 0.000 0.743 220 E HN 0.639 nan 8.360 nan 0.000 0.453 221 Q N -0.340 119.500 119.800 0.066 0.000 2.369 221 Q HA 0.050 4.389 4.340 -0.001 0.000 0.206 221 Q C 1.995 177.998 176.000 0.005 0.000 0.963 221 Q CA 0.558 56.375 55.803 0.023 0.000 0.894 221 Q CB -0.116 28.613 28.738 -0.015 0.000 0.965 221 Q HN 0.277 nan 8.270 nan 0.000 0.475 222 M N -0.591 119.014 119.600 0.007 0.000 2.476 222 M HA -0.027 4.452 4.480 -0.001 0.000 0.262 222 M C 1.601 177.901 176.300 0.001 0.000 1.079 222 M CA 0.785 56.079 55.300 -0.011 0.000 1.104 222 M CB 0.296 32.882 32.600 -0.023 0.000 1.409 222 M HN 0.149 nan 8.290 nan 0.000 0.467 223 A N -0.738 122.095 122.820 0.021 0.000 2.390 223 A HA 0.495 4.815 4.320 -0.001 0.000 0.232 223 A C 1.487 179.087 177.584 0.026 0.000 1.233 223 A CA 0.466 52.519 52.037 0.026 0.000 0.907 223 A CB -0.250 18.778 19.000 0.048 0.000 0.967 223 A HN 0.533 nan 8.150 nan 0.000 0.512 224 G N -0.257 108.555 108.800 0.020 0.000 2.160 224 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.251 224 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.251 224 G C 0.118 175.026 174.900 0.014 0.000 1.008 224 G CA 0.550 45.656 45.100 0.010 0.000 0.724 224 G HN 0.458 nan 8.290 nan 0.000 0.514 225 L N -0.437 120.808 121.223 0.036 0.000 2.454 225 L HA 0.407 4.747 4.340 -0.001 0.000 0.256 225 L C 0.804 177.693 176.870 0.032 0.000 1.136 225 L CA -1.038 53.825 54.840 0.038 0.000 0.804 225 L CB 0.562 42.667 42.059 0.077 0.000 1.181 225 L HN 0.142 nan 8.230 nan 0.000 0.469 226 N N 0.626 119.315 118.700 -0.019 0.000 2.437 226 N HA 0.042 4.781 4.740 -0.001 0.000 0.243 226 N C 0.438 175.977 175.510 0.047 0.000 1.041 226 N CA 0.005 53.004 53.050 -0.084 0.000 0.940 226 N CB 0.679 38.914 38.487 -0.421 0.000 1.133 226 N HN 0.560 nan 8.380 nan 0.000 0.506 227 F N 3.357 123.296 119.950 -0.019 0.000 2.095 227 F HA -0.227 4.299 4.527 -0.000 0.000 0.298 227 F C 1.913 177.744 175.800 0.053 0.000 1.104 227 F CA 1.589 59.606 58.000 0.030 0.000 1.232 227 F CB 0.043 39.070 39.000 0.045 0.000 0.987 227 F HN 0.412 nan 8.300 nan 0.000 0.475 228 T N -0.928 113.623 114.554 -0.005 0.000 2.720 228 T HA -0.263 4.087 4.350 -0.001 0.000 0.268 228 T C 1.608 176.333 174.700 0.041 0.000 1.037 228 T CA 2.011 64.094 62.100 -0.029 0.000 1.144 228 T CB -0.816 68.112 68.868 0.101 0.000 0.864 228 T HN 0.536 nan 8.240 nan 0.000 0.444 229 H N 0.038 119.064 119.070 -0.074 0.000 2.389 229 H HA 0.026 4.582 4.556 -0.000 0.000 0.299 229 H C 2.732 178.013 175.328 -0.079 0.000 1.081 229 H CA 0.557 56.562 56.048 -0.070 0.000 1.345 229 H CB -0.231 29.489 29.762 -0.070 0.000 1.393 229 H HN 0.429 nan 8.280 nan 0.000 0.520 230 G N 1.622 110.437 108.800 0.025 0.000 2.402 230 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.216 230 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.216 230 G C 1.777 176.620 174.900 -0.094 0.000 1.162 230 G CA 0.955 46.041 45.100 -0.023 0.000 0.777 230 G HN 0.522 nan 8.290 nan 0.000 0.539 231 I N -1.192 119.213 120.570 -0.276 0.000 2.546 231 I HA 0.182 4.352 4.170 -0.001 0.000 0.255 231 I C 2.679 178.768 176.117 -0.046 0.000 1.163 231 I CA 1.219 62.365 61.300 -0.256 0.000 1.457 231 I CB -0.239 37.451 38.000 -0.516 0.000 1.092 231 I HN 0.120 nan 8.210 nan 0.000 0.434 232 A N 0.943 123.785 122.820 0.036 0.000 1.930 232 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 232 A C 2.459 180.159 177.584 0.192 0.000 1.175 232 A CA 1.813 53.988 52.037 0.229 0.000 0.627 232 A CB -0.704 18.433 19.000 0.228 0.000 0.815 232 A HN 0.664 nan 8.150 nan 0.000 0.443 233 Q N -0.694 119.160 119.800 0.089 0.000 2.123 233 Q HA -0.052 4.288 4.340 -0.001 0.000 0.199 233 Q C 2.177 178.312 176.000 0.225 0.000 0.966 233 Q CA 1.202 57.081 55.803 0.125 0.000 0.845 233 Q CB -0.283 28.479 28.738 0.040 0.000 0.907 233 Q HN 0.615 nan 8.270 nan 0.000 0.439 234 A N 0.839 123.745 122.820 0.142 0.000 1.898 234 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 234 A C 2.028 179.713 177.584 0.168 0.000 1.181 234 A CA 0.910 53.019 52.037 0.120 0.000 0.620 234 A CB -0.729 18.302 19.000 0.053 0.000 0.819 234 A HN 0.457 nan 8.150 nan 0.000 0.442 235 L N -2.277 119.078 121.223 0.219 0.000 1.989 235 L HA -0.233 4.107 4.340 -0.001 0.000 0.211 235 L C 2.546 179.593 176.870 0.296 0.000 1.071 235 L CA 2.111 57.124 54.840 0.288 0.000 0.749 235 L CB -0.468 41.812 42.059 0.369 0.000 0.890 235 L HN 0.786 nan 8.230 nan 0.000 0.431 236 W N 0.520 121.877 121.300 0.095 0.000 2.342 236 W HA -0.257 4.403 4.660 -0.000 0.000 0.297 236 W C 2.195 178.718 176.519 0.006 0.000 1.213 236 W CA 1.846 59.182 57.345 -0.015 0.000 1.251 236 W CB -0.096 29.299 29.460 -0.107 0.000 1.136 236 W HN 0.134 nan 8.180 nan 0.000 0.526 237 A N -0.086 122.754 122.820 0.033 0.000 2.251 237 A HA 0.073 4.393 4.320 -0.001 0.000 0.209 237 A C 0.604 178.154 177.584 -0.058 0.000 1.187 237 A CA 0.817 52.776 52.037 -0.131 0.000 0.823 237 A CB -0.606 18.411 19.000 0.028 0.000 0.846 237 A HN 0.405 nan 8.150 nan 0.000 0.486 238 E N -0.758 119.458 120.200 0.028 0.000 2.246 238 E HA -0.167 4.183 4.350 -0.001 0.000 0.211 238 E C -0.366 176.337 176.600 0.172 0.000 1.278 238 E CA 0.459 56.924 56.400 0.108 0.000 0.694 238 E CB -0.824 28.914 29.700 0.063 0.000 1.166 238 E HN 0.419 nan 8.360 nan 0.000 0.370 239 K N 0.249 120.725 120.400 0.128 0.000 2.533 239 K HA 0.146 4.466 4.320 -0.001 0.000 0.202 239 K C -0.032 176.567 176.600 -0.001 0.000 1.096 239 K CA -0.372 55.892 56.287 -0.038 0.000 1.056 239 K CB 0.535 32.967 32.500 -0.114 0.000 0.890 239 K HN 0.144 nan 8.250 nan 0.000 0.552 240 L N 1.947 123.316 121.223 0.243 0.000 2.328 240 L HA 0.261 4.600 4.340 -0.001 0.000 0.280 240 L C 0.303 177.509 176.870 0.560 0.000 1.111 240 L CA 0.063 55.059 54.840 0.262 0.000 0.909 240 L CB -0.240 41.919 42.059 0.165 0.000 1.277 240 L HN -0.105 nan 8.230 nan 0.000 0.433 241 F N 2.617 122.707 119.950 0.233 0.000 2.473 241 F HA 0.201 4.727 4.527 -0.001 0.000 0.294 241 F C 1.237 177.284 175.800 0.413 0.000 1.103 241 F CA 0.152 58.319 58.000 0.278 0.000 1.442 241 F CB -0.470 38.649 39.000 0.198 0.000 1.097 241 F HN 0.552 nan 8.300 nan 0.000 0.547 242 H N -1.810 117.510 119.070 0.417 0.000 2.981 242 H HA 0.485 5.041 4.556 -0.001 0.000 0.327 242 H C -1.475 173.887 175.328 0.056 0.000 1.342 242 H CA -0.723 55.493 56.048 0.280 0.000 1.123 242 H CB 2.232 32.100 29.762 0.176 0.000 1.851 242 H HN -0.061 nan 8.280 nan 0.000 0.531 243 I N 1.760 122.162 120.570 -0.279 0.000 2.827 243 I HA 0.183 4.352 4.170 -0.001 0.000 0.298 243 I C -1.514 174.522 176.117 -0.136 0.000 1.235 243 I CA -0.601 60.582 61.300 -0.196 0.000 1.021 243 I CB 2.195 39.968 38.000 -0.379 0.000 1.259 243 I HN 0.450 nan 8.210 nan 0.000 0.427 244 D N 7.519 127.909 120.400 -0.017 0.000 2.381 244 D HA 0.503 5.143 4.640 -0.001 0.000 0.235 244 D C -0.889 175.318 176.300 -0.155 0.000 1.068 244 D CA 0.078 54.074 54.000 -0.007 0.000 0.832 244 D CB 1.839 42.645 40.800 0.009 0.000 1.101 244 D HN 0.297 nan 8.370 nan 0.000 0.515 245 L N 3.338 124.411 121.223 -0.249 0.000 2.307 245 L HA 0.540 4.880 4.340 -0.001 0.000 0.284 245 L C 0.201 177.080 176.870 0.014 0.000 1.023 245 L CA -0.716 53.966 54.840 -0.264 0.000 0.810 245 L CB 1.052 42.701 42.059 -0.684 0.000 1.231 245 L HN 0.419 nan 8.230 nan 0.000 0.423 246 N N 1.496 120.278 118.700 0.135 0.000 3.441 246 N HA 0.579 5.319 4.740 -0.001 0.000 0.313 246 N C -0.991 174.598 175.510 0.131 0.000 1.526 246 N CA -0.583 52.561 53.050 0.157 0.000 0.871 246 N CB 1.187 39.708 38.487 0.056 0.000 1.779 246 N HN 0.499 nan 8.380 nan 0.000 0.529 247 G N -1.525 107.293 108.800 0.030 0.000 2.563 247 G HA2 0.577 4.537 3.960 -0.001 0.000 0.302 247 G HA3 0.577 4.537 3.960 -0.001 0.000 0.302 247 G C -1.752 173.112 174.900 -0.060 0.000 1.301 247 G CA -0.356 44.729 45.100 -0.026 0.000 0.965 247 G HN 0.669 nan 8.290 nan 0.000 0.480 248 Q N -0.198 119.555 119.800 -0.079 0.000 2.284 248 Q HA 0.469 4.809 4.340 -0.001 0.000 0.269 248 Q C -0.709 175.235 176.000 -0.093 0.000 1.026 248 Q CA -0.546 55.193 55.803 -0.107 0.000 0.831 248 Q CB 1.602 30.274 28.738 -0.110 0.000 1.322 248 Q HN 0.491 nan 8.270 nan 0.000 0.419 249 R N 2.709 123.145 120.500 -0.108 0.000 3.559 249 R HA 0.638 4.978 4.340 -0.001 0.000 0.273 249 R C -0.233 176.021 176.300 -0.077 0.000 1.423 249 R CA 0.177 56.230 56.100 -0.078 0.000 1.581 249 R CB 0.543 30.806 30.300 -0.061 0.000 1.338 249 R HN 0.923 nan 8.270 nan 0.000 0.667 250 G N 0.973 109.731 108.800 -0.070 0.000 2.498 250 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.651 250 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.651 250 G C -0.525 174.340 174.900 -0.059 0.000 1.284 250 G CA -1.132 43.935 45.100 -0.054 0.000 0.950 250 G HN 0.279 nan 8.290 nan 0.000 0.511 251 I N 2.096 122.645 120.570 -0.036 0.000 2.347 251 I HA 0.457 4.627 4.170 -0.001 0.000 0.294 251 I C 0.771 176.875 176.117 -0.021 0.000 1.090 251 I CA 0.436 61.720 61.300 -0.027 0.000 1.314 251 I CB 0.236 38.230 38.000 -0.010 0.000 1.423 251 I HN 0.850 nan 8.210 nan 0.000 0.503 252 K N 5.243 125.620 120.400 -0.038 0.000 2.889 252 K HA 0.236 4.556 4.320 -0.001 0.000 0.290 252 K C -0.824 175.762 176.600 -0.025 0.000 1.035 252 K CA -1.096 55.195 56.287 0.006 0.000 0.776 252 K CB 0.444 32.949 32.500 0.008 0.000 1.457 252 K HN 0.253 nan 8.250 nan 0.000 0.363 253 Y N 1.122 121.420 120.300 -0.005 0.000 2.757 253 Y HA 0.074 4.624 4.550 -0.001 0.000 0.344 253 Y C -0.246 175.640 175.900 -0.023 0.000 1.263 253 Y CA -0.261 57.832 58.100 -0.011 0.000 1.493 253 Y CB -0.005 38.459 38.460 0.008 0.000 1.342 253 Y HN 0.475 nan 8.280 nan 0.000 0.627 254 D N 3.153 123.487 120.400 -0.110 0.000 2.346 254 D HA 0.001 4.641 4.640 -0.001 0.000 0.260 254 D C 0.093 176.257 176.300 -0.226 0.000 1.252 254 D CA -0.159 53.739 54.000 -0.169 0.000 0.895 254 D CB 1.255 42.011 40.800 -0.073 0.000 1.097 254 D HN 0.839 nan 8.370 nan 0.000 0.489 255 Q N 0.790 120.364 119.800 -0.377 0.000 2.137 255 Q HA -0.079 4.261 4.340 -0.001 0.000 0.198 255 Q C -0.275 175.638 176.000 -0.146 0.000 0.960 255 Q CA 0.307 55.936 55.803 -0.290 0.000 0.847 255 Q CB 0.122 28.661 28.738 -0.331 0.000 0.915 255 Q HN 0.486 nan 8.270 nan 0.000 0.448 256 D N 0.490 120.813 120.400 -0.129 0.000 2.718 256 D HA -0.153 4.487 4.640 -0.001 0.000 0.242 256 D C -0.720 175.575 176.300 -0.008 0.000 1.123 256 D CA 0.642 54.590 54.000 -0.088 0.000 0.690 256 D CB -1.391 39.298 40.800 -0.185 0.000 1.059 256 D HN 0.224 nan 8.370 nan 0.000 0.429 257 L N -0.890 120.334 121.223 0.002 0.000 2.479 257 L HA 0.354 4.694 4.340 -0.001 0.000 0.249 257 L C 1.422 178.318 176.870 0.042 0.000 1.178 257 L CA -0.980 53.887 54.840 0.044 0.000 0.811 257 L CB 0.372 42.453 42.059 0.037 0.000 1.187 257 L HN -0.199 nan 8.230 nan 0.000 0.480 258 V N 0.608 120.458 119.914 -0.106 0.000 2.872 258 V HA -0.146 3.973 4.120 -0.001 0.000 0.307 258 V C 0.166 176.134 176.094 -0.211 0.000 1.072 258 V CA 0.018 62.080 62.300 -0.396 0.000 1.148 258 V CB 0.332 31.617 31.823 -0.897 0.000 0.954 258 V HN 0.386 nan 8.190 nan 0.000 0.490 259 F N 3.730 123.502 119.950 -0.297 0.000 2.578 259 F HA 0.473 5.000 4.527 -0.000 0.000 0.381 259 F C 1.191 176.958 175.800 -0.055 0.000 1.069 259 F CA 0.903 58.851 58.000 -0.087 0.000 1.231 259 F CB 0.156 39.224 39.000 0.113 0.000 1.086 259 F HN 0.779 nan 8.300 nan 0.000 0.564 260 G N 4.386 112.819 108.800 -0.611 0.000 2.194 260 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.236 260 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.236 260 G C 0.905 175.754 174.900 -0.086 0.000 0.987 260 G CA 0.266 45.091 45.100 -0.459 0.000 0.635 260 G HN 0.817 nan 8.290 nan 0.000 0.520 261 H N 0.554 119.502 119.070 -0.203 0.000 2.539 261 H HA 0.333 4.888 4.556 -0.000 0.000 0.269 261 H C 1.986 177.249 175.328 -0.108 0.000 0.980 261 H CA 0.261 56.232 56.048 -0.128 0.000 1.152 261 H CB 0.638 30.347 29.762 -0.089 0.000 1.407 261 H HN 0.499 nan 8.280 nan 0.000 0.564 262 G N 0.192 108.979 108.800 -0.023 0.000 3.441 262 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.195 262 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.195 262 G C -0.447 174.411 174.900 -0.070 0.000 1.633 262 G CA -0.286 44.782 45.100 -0.053 0.000 0.895 262 G HN 0.127 nan 8.290 nan 0.000 0.654 263 D N 0.744 121.104 120.400 -0.068 0.000 2.374 263 D HA 0.135 4.775 4.640 -0.001 0.000 0.240 263 D C 1.335 177.598 176.300 -0.062 0.000 1.229 263 D CA -0.512 53.459 54.000 -0.050 0.000 0.895 263 D CB 1.201 41.986 40.800 -0.025 0.000 1.046 263 D HN 0.022 nan 8.370 nan 0.000 0.498 264 L N 4.093 125.273 121.223 -0.071 0.000 2.027 264 L HA -0.124 4.216 4.340 -0.001 0.000 0.206 264 L C 2.073 178.931 176.870 -0.021 0.000 1.074 264 L CA 1.848 56.637 54.840 -0.085 0.000 0.745 264 L CB -0.830 41.169 42.059 -0.099 0.000 0.898 264 L HN 0.422 nan 8.230 nan 0.000 0.433 265 T N -1.596 112.972 114.554 0.023 0.000 2.746 265 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 265 T C 2.088 176.949 174.700 0.269 0.000 1.039 265 T CA 1.516 63.697 62.100 0.135 0.000 1.142 265 T CB -0.408 68.534 68.868 0.123 0.000 0.866 265 T HN 0.433 nan 8.240 nan 0.000 0.444 266 S N 1.018 116.824 115.700 0.176 0.000 2.356 266 S HA -0.101 4.369 4.470 -0.001 0.000 0.223 266 S C 2.439 177.164 174.600 0.207 0.000 1.032 266 S CA 1.360 59.681 58.200 0.201 0.000 1.005 266 S CB -0.623 62.652 63.200 0.125 0.000 0.867 266 S HN 0.522 nan 8.310 nan 0.000 0.449 267 A N 0.959 123.830 122.820 0.085 0.000 1.892 267 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 267 A C 1.975 179.598 177.584 0.064 0.000 1.188 267 A CA 1.916 53.942 52.037 -0.018 0.000 0.631 267 A CB -1.261 17.483 19.000 -0.426 0.000 0.822 267 A HN 0.678 nan 8.150 nan 0.000 0.447 268 F N -0.272 119.612 119.950 -0.109 0.000 2.043 268 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 268 F C 1.955 177.624 175.800 -0.217 0.000 1.121 268 F CA 1.981 59.851 58.000 -0.217 0.000 1.199 268 F CB -0.693 38.090 39.000 -0.362 0.000 0.968 268 F HN 0.221 nan 8.300 nan 0.000 0.478 269 F N -0.085 119.802 119.950 -0.106 0.000 2.293 269 F HA -0.149 4.378 4.527 -0.001 0.000 0.300 269 F C 2.455 178.195 175.800 -0.100 0.000 1.086 269 F CA 1.569 59.474 58.000 -0.158 0.000 1.375 269 F CB -0.944 38.056 39.000 0.001 0.000 1.045 269 F HN -0.083 nan 8.300 nan 0.000 0.516 270 T N -0.512 114.136 114.554 0.158 0.000 2.777 270 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 270 T C 2.230 176.955 174.700 0.043 0.000 1.040 270 T CA 1.246 63.442 62.100 0.160 0.000 1.141 270 T CB -0.454 68.650 68.868 0.393 0.000 0.868 270 T HN -0.003 nan 8.240 nan 0.000 0.444 271 V N 1.878 121.775 119.914 -0.028 0.000 2.295 271 V HA -0.212 3.908 4.120 -0.001 0.000 0.246 271 V C 2.352 178.315 176.094 -0.218 0.000 1.049 271 V CA 2.187 64.368 62.300 -0.197 0.000 1.024 271 V CB -0.710 30.908 31.823 -0.342 0.000 0.648 271 V HN 0.555 nan 8.190 nan 0.000 0.447 272 D N -0.150 120.053 120.400 -0.328 0.000 2.116 272 D HA -0.242 4.398 4.640 -0.001 0.000 0.193 272 D C 2.151 178.366 176.300 -0.142 0.000 0.998 272 D CA 1.856 55.693 54.000 -0.272 0.000 0.836 272 D CB -0.157 40.404 40.800 -0.398 0.000 0.951 272 D HN 0.391 nan 8.370 nan 0.000 0.449 273 L N -0.197 120.957 121.223 -0.115 0.000 1.994 273 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 273 L C 2.378 179.151 176.870 -0.161 0.000 1.071 273 L CA 1.085 55.821 54.840 -0.173 0.000 0.745 273 L CB -0.250 41.713 42.059 -0.159 0.000 0.892 273 L HN 0.219 nan 8.230 nan 0.000 0.431 274 L N -0.456 120.721 121.223 -0.076 0.000 2.017 274 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 274 L C 2.738 179.616 176.870 0.012 0.000 1.073 274 L CA 1.186 56.032 54.840 0.010 0.000 0.745 274 L CB -0.609 41.519 42.059 0.115 0.000 0.894 274 L HN 0.328 nan 8.230 nan 0.000 0.432 275 E N -0.279 119.913 120.200 -0.012 0.000 2.060 275 E HA -0.055 4.294 4.350 -0.001 0.000 0.189 275 E C 1.802 178.376 176.600 -0.043 0.000 0.974 275 E CA 0.758 57.150 56.400 -0.013 0.000 0.808 275 E CB -0.261 29.434 29.700 -0.008 0.000 0.768 275 E HN 0.461 nan 8.360 nan 0.000 0.453 276 N N 0.359 119.018 118.700 -0.068 0.000 2.424 276 N HA 0.040 4.780 4.740 -0.001 0.000 0.178 276 N C 1.098 176.561 175.510 -0.080 0.000 1.060 276 N CA 0.918 53.932 53.050 -0.060 0.000 0.901 276 N CB 0.828 39.283 38.487 -0.053 0.000 0.979 276 N HN 0.176 nan 8.380 nan 0.000 0.451 277 G N 0.923 109.628 108.800 -0.158 0.000 2.645 277 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.239 277 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.239 277 G C -0.637 174.078 174.900 -0.308 0.000 1.331 277 G CA -0.561 44.377 45.100 -0.271 0.000 0.890 277 G HN 0.174 nan 8.290 nan 0.000 0.572 278 F N 1.261 121.243 119.950 0.052 0.000 2.396 278 F HA 0.442 4.969 4.527 -0.001 0.000 0.343 278 F C -0.513 175.321 175.800 0.057 0.000 1.104 278 F CA -1.196 56.833 58.000 0.047 0.000 1.161 278 F CB 1.486 40.519 39.000 0.054 0.000 1.146 278 F HN 0.199 nan 8.300 nan 0.000 0.522 279 P HA -0.187 nan 4.420 nan 0.000 0.216 279 P C 0.478 177.941 177.300 0.271 0.000 1.150 279 P CA 1.475 64.680 63.100 0.175 0.000 0.843 279 P CB 0.177 31.871 31.700 -0.009 0.000 0.787 280 N N -1.092 117.755 118.700 0.244 0.000 2.235 280 N HA 0.207 4.946 4.740 -0.001 0.000 0.209 280 N C 0.810 176.434 175.510 0.191 0.000 1.122 280 N CA 0.785 53.974 53.050 0.232 0.000 0.845 280 N CB 0.708 39.305 38.487 0.183 0.000 1.004 280 N HN 0.130 nan 8.380 nan 0.000 0.499 281 G N -0.308 108.628 108.800 0.226 0.000 2.707 281 G HA2 0.268 4.228 3.960 -0.001 0.000 0.686 281 G HA3 0.268 4.228 3.960 -0.001 0.000 0.686 281 G C -0.197 174.856 174.900 0.256 0.000 1.315 281 G CA -0.562 44.661 45.100 0.205 0.000 0.832 281 G HN 0.594 nan 8.290 nan 0.000 0.573 282 G N -0.191 108.757 108.800 0.247 0.000 2.357 282 G HA2 0.641 4.600 3.960 -0.001 0.000 0.289 282 G HA3 0.641 4.600 3.960 -0.001 0.000 0.289 282 G C -2.714 172.365 174.900 0.298 0.000 1.302 282 G CA 0.387 45.652 45.100 0.274 0.000 0.936 282 G HN 1.440 nan 8.290 nan 0.000 0.513 283 P HA 0.403 nan 4.420 nan 0.000 0.270 283 P C -0.791 176.638 177.300 0.215 0.000 1.223 283 P CA 0.077 63.311 63.100 0.224 0.000 0.785 283 P CB 0.837 32.659 31.700 0.203 0.000 0.923 284 K N 0.615 121.086 120.400 0.118 0.000 2.371 284 K HA 0.262 4.582 4.320 -0.001 0.000 0.251 284 K C -1.020 175.634 176.600 0.090 0.000 0.934 284 K CA -0.825 55.496 56.287 0.056 0.000 0.798 284 K CB 1.773 34.279 32.500 0.010 0.000 1.204 284 K HN 0.418 nan 8.250 nan 0.000 0.427 285 Y N 1.138 121.418 120.300 -0.034 0.000 2.335 285 Y HA 0.066 4.616 4.550 -0.000 0.000 0.331 285 Y C 0.764 176.636 175.900 -0.047 0.000 1.094 285 Y CA 0.890 58.979 58.100 -0.018 0.000 1.253 285 Y CB 1.441 39.885 38.460 -0.027 0.000 1.203 285 Y HN 0.598 nan 8.280 nan 0.000 0.508 286 T N 4.136 118.266 114.554 -0.706 0.000 3.040 286 T HA 0.283 4.633 4.350 -0.001 0.000 0.266 286 T C 0.699 174.946 174.700 -0.754 0.000 1.005 286 T CA 0.433 62.160 62.100 -0.621 0.000 0.906 286 T CB -0.473 68.216 68.868 -0.299 0.000 1.082 286 T HN 0.916 nan 8.240 nan 0.000 0.531 287 G N 2.342 110.419 108.800 -1.205 0.000 2.489 287 G HA2 0.465 4.425 3.960 -0.001 0.000 0.271 287 G HA3 0.465 4.425 3.960 -0.001 0.000 0.271 287 G C -2.505 172.244 174.900 -0.251 0.000 1.427 287 G CA -0.875 43.891 45.100 -0.557 0.000 1.057 287 G HN 0.170 nan 8.290 nan 0.000 0.532 288 P HA 0.318 nan 4.420 nan 0.000 0.272 288 P C -0.773 176.485 177.300 -0.070 0.000 1.223 288 P CA -0.405 62.690 63.100 -0.009 0.000 0.784 288 P CB 0.665 32.413 31.700 0.081 0.000 0.923 289 R N 1.243 121.625 120.500 -0.198 0.000 2.369 289 R HA 0.273 4.613 4.340 -0.001 0.000 0.310 289 R C 0.111 176.063 176.300 -0.580 0.000 1.141 289 R CA -0.217 55.638 56.100 -0.407 0.000 1.116 289 R CB -0.745 29.229 30.300 -0.543 0.000 1.135 289 R HN 0.523 nan 8.270 nan 0.000 0.529 290 H N 3.351 122.021 119.070 -0.666 0.000 2.473 290 H HA 0.289 4.844 4.556 -0.000 0.000 0.327 290 H C -0.878 174.016 175.328 -0.723 0.000 1.105 290 H CA -0.576 55.136 56.048 -0.560 0.000 1.280 290 H CB 0.689 30.322 29.762 -0.215 0.000 1.450 290 H HN 0.320 nan 8.280 nan 0.000 0.492 291 F N 3.465 122.894 119.950 -0.869 0.000 2.361 291 F HA 0.106 4.633 4.527 -0.000 0.000 0.364 291 F C 0.349 175.815 175.800 -0.556 0.000 1.117 291 F CA -0.854 56.756 58.000 -0.650 0.000 1.071 291 F CB 1.153 39.722 39.000 -0.718 0.000 1.188 291 F HN 0.481 nan 8.300 nan 0.000 0.464 292 D N 5.053 125.391 120.400 -0.103 0.000 2.493 292 D HA 0.182 4.822 4.640 -0.001 0.000 0.235 292 D C -1.063 175.294 176.300 0.095 0.000 1.117 292 D CA -0.115 53.887 54.000 0.004 0.000 0.930 292 D CB 0.086 40.983 40.800 0.161 0.000 1.010 292 D HN 0.476 nan 8.370 nan 0.000 0.514 293 Y N -0.391 119.848 120.300 -0.101 0.000 2.705 293 Y HA 0.683 5.233 4.550 -0.001 0.000 0.332 293 Y C -1.321 174.509 175.900 -0.117 0.000 1.157 293 Y CA -1.231 56.810 58.100 -0.099 0.000 1.091 293 Y CB 1.406 39.820 38.460 -0.076 0.000 1.301 293 Y HN -0.164 nan 8.280 nan 0.000 0.488 294 K N 1.996 122.064 120.400 -0.552 0.000 2.471 294 K HA 0.423 4.743 4.320 -0.001 0.000 0.252 294 K C -3.067 173.365 176.600 -0.280 0.000 0.938 294 K CA -2.094 53.845 56.287 -0.581 0.000 0.796 294 K CB 2.250 34.279 32.500 -0.785 0.000 1.161 294 K HN 0.382 nan 8.250 nan 0.000 0.425 295 P HA 0.033 nan 4.420 nan 0.000 0.267 295 P C -0.785 176.627 177.300 0.187 0.000 1.209 295 P CA -0.093 63.033 63.100 0.044 0.000 0.763 295 P CB 0.688 32.337 31.700 -0.085 0.000 0.816 296 S N 3.143 118.941 115.700 0.163 0.000 2.573 296 S HA -0.098 4.371 4.470 -0.001 0.000 0.297 296 S C 1.639 176.348 174.600 0.182 0.000 1.280 296 S CA -0.152 58.173 58.200 0.208 0.000 1.061 296 S CB 0.163 63.444 63.200 0.135 0.000 0.812 296 S HN 0.524 nan 8.310 nan 0.000 0.500 297 R N 1.484 122.115 120.500 0.218 0.000 2.328 297 R HA -0.097 4.242 4.340 -0.001 0.000 0.207 297 R C 1.579 177.858 176.300 -0.035 0.000 1.056 297 R CA 1.580 57.672 56.100 -0.014 0.000 1.016 297 R CB -1.070 29.170 30.300 -0.100 0.000 0.872 297 R HN 0.747 nan 8.270 nan 0.000 0.471 298 T N -2.359 112.201 114.554 0.010 0.000 2.951 298 T HA -0.039 4.311 4.350 -0.001 0.000 0.268 298 T C 0.119 174.807 174.700 -0.020 0.000 1.073 298 T CA 0.527 62.627 62.100 0.001 0.000 1.134 298 T CB -0.114 68.768 68.868 0.024 0.000 0.884 298 T HN 0.148 nan 8.240 nan 0.000 0.479 299 D N 1.369 121.749 120.400 -0.032 0.000 2.210 299 D HA 0.595 5.235 4.640 -0.001 0.000 0.249 299 D C 0.657 176.889 176.300 -0.113 0.000 1.062 299 D CA -0.192 53.777 54.000 -0.051 0.000 0.891 299 D CB 1.259 42.035 40.800 -0.041 0.000 1.186 299 D HN 0.372 nan 8.370 nan 0.000 0.432 300 G N 0.067 108.818 108.800 -0.081 0.000 2.535 300 G HA2 0.061 4.020 3.960 -0.001 0.000 0.282 300 G HA3 0.061 4.020 3.960 -0.001 0.000 0.282 300 G C 0.252 175.072 174.900 -0.133 0.000 1.350 300 G CA -0.250 44.805 45.100 -0.075 0.000 1.039 300 G HN 0.511 nan 8.290 nan 0.000 0.509 301 Y N -0.581 119.689 120.300 -0.050 0.000 2.333 301 Y HA -0.092 4.458 4.550 -0.000 0.000 0.290 301 Y C 2.621 178.499 175.900 -0.037 0.000 1.144 301 Y CA 1.599 59.646 58.100 -0.088 0.000 1.228 301 Y CB 0.202 38.687 38.460 0.041 0.000 0.985 301 Y HN 0.361 nan 8.280 nan 0.000 0.542 302 D N -0.929 119.576 120.400 0.175 0.000 2.117 302 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 302 D C 2.418 178.769 176.300 0.084 0.000 0.987 302 D CA 1.479 55.586 54.000 0.179 0.000 0.829 302 D CB -0.819 40.061 40.800 0.134 0.000 0.961 302 D HN 0.391 nan 8.370 nan 0.000 0.460 303 G N 0.623 109.423 108.800 -0.001 0.000 2.442 303 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.219 303 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.219 303 G C 1.846 176.674 174.900 -0.120 0.000 1.141 303 G CA 0.913 45.989 45.100 -0.040 0.000 0.763 303 G HN 0.233 nan 8.290 nan 0.000 0.554 304 V N 0.025 119.756 119.914 -0.305 0.000 2.233 304 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 304 V C 2.498 178.324 176.094 -0.447 0.000 1.050 304 V CA 2.152 64.132 62.300 -0.533 0.000 1.010 304 V CB -0.832 30.409 31.823 -0.970 0.000 0.637 304 V HN 0.664 nan 8.190 nan 0.000 0.444 305 W N -0.106 121.220 121.300 0.044 0.000 2.388 305 W HA -0.108 4.551 4.660 -0.000 0.000 0.294 305 W C 2.319 178.827 176.519 -0.019 0.000 1.212 305 W CA 0.680 58.029 57.345 0.007 0.000 1.271 305 W CB -0.580 28.897 29.460 0.027 0.000 1.126 305 W HN 0.223 nan 8.180 nan 0.000 0.535 306 D N 0.299 120.783 120.400 0.139 0.000 2.104 306 D HA -0.214 4.425 4.640 -0.001 0.000 0.194 306 D C 2.361 178.663 176.300 0.004 0.000 0.994 306 D CA 2.332 56.372 54.000 0.067 0.000 0.830 306 D CB -0.877 39.955 40.800 0.053 0.000 0.959 306 D HN 0.141 nan 8.370 nan 0.000 0.452 307 S N 0.409 116.100 115.700 -0.014 0.000 2.382 307 S HA -0.092 4.378 4.470 -0.001 0.000 0.228 307 S C 2.158 176.654 174.600 -0.174 0.000 1.027 307 S CA 1.437 59.601 58.200 -0.060 0.000 0.991 307 S CB -0.289 62.967 63.200 0.095 0.000 0.823 307 S HN 0.225 nan 8.310 nan 0.000 0.469 308 A N 2.275 125.059 122.820 -0.060 0.000 1.902 308 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 308 A C 2.256 179.754 177.584 -0.143 0.000 1.181 308 A CA 1.823 53.781 52.037 -0.131 0.000 0.623 308 A CB -0.799 18.094 19.000 -0.179 0.000 0.818 308 A HN 0.682 nan 8.150 nan 0.000 0.443 309 K N -0.287 120.066 120.400 -0.079 0.000 2.057 309 K HA -0.030 4.290 4.320 -0.001 0.000 0.206 309 K C 2.122 178.644 176.600 -0.129 0.000 1.050 309 K CA 1.274 57.525 56.287 -0.061 0.000 0.935 309 K CB -0.381 32.123 32.500 0.006 0.000 0.715 309 K HN 0.317 nan 8.250 nan 0.000 0.439 310 A N 1.757 124.481 122.820 -0.159 0.000 1.908 310 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 310 A C 1.884 179.268 177.584 -0.334 0.000 1.181 310 A CA 1.848 53.771 52.037 -0.190 0.000 0.627 310 A CB -0.809 18.082 19.000 -0.181 0.000 0.818 310 A HN 0.439 nan 8.150 nan 0.000 0.445 311 N N -0.220 118.138 118.700 -0.570 0.000 2.018 311 N HA -0.191 4.549 4.740 -0.001 0.000 0.196 311 N C 1.859 176.875 175.510 -0.823 0.000 1.043 311 N CA 2.100 54.580 53.050 -0.951 0.000 0.856 311 N CB -0.409 37.037 38.487 -1.735 0.000 1.042 311 N HN 0.584 nan 8.380 nan 0.000 0.423 312 M N 0.469 119.647 119.600 -0.704 0.000 2.175 312 M HA -0.065 4.414 4.480 -0.001 0.000 0.264 312 M C 2.256 178.436 176.300 -0.201 0.000 1.063 312 M CA 1.037 55.956 55.300 -0.635 0.000 1.119 312 M CB -0.194 32.128 32.600 -0.464 0.000 1.377 312 M HN 0.013 nan 8.290 nan 0.000 0.415 313 S N 0.384 116.020 115.700 -0.107 0.000 2.356 313 S HA -0.086 4.383 4.470 -0.001 0.000 0.223 313 S C 1.951 176.582 174.600 0.052 0.000 1.032 313 S CA 1.153 59.356 58.200 0.005 0.000 1.005 313 S CB -0.181 63.019 63.200 -0.001 0.000 0.867 313 S HN 0.359 nan 8.310 nan 0.000 0.449 314 M N 0.277 119.891 119.600 0.023 0.000 2.065 314 M HA -0.127 4.353 4.480 -0.001 0.000 0.259 314 M C 2.039 178.455 176.300 0.193 0.000 1.069 314 M CA 1.658 57.000 55.300 0.071 0.000 1.110 314 M CB -1.368 31.246 32.600 0.025 0.000 1.328 314 M HN 0.367 nan 8.290 nan 0.000 0.405 315 Y N 1.102 121.530 120.300 0.213 0.000 2.081 315 Y HA -0.242 4.308 4.550 -0.001 0.000 0.280 315 Y C 2.284 178.353 175.900 0.283 0.000 1.163 315 Y CA 1.867 60.187 58.100 0.367 0.000 1.135 315 Y CB -0.537 38.168 38.460 0.408 0.000 0.970 315 Y HN 0.121 nan 8.280 nan 0.000 0.498 316 L N -0.805 120.697 121.223 0.465 0.000 2.046 316 L HA -0.265 4.074 4.340 -0.001 0.000 0.208 316 L C 2.481 179.471 176.870 0.201 0.000 1.077 316 L CA 1.241 56.294 54.840 0.355 0.000 0.747 316 L CB -0.695 41.558 42.059 0.322 0.000 0.896 316 L HN 0.301 nan 8.230 nan 0.000 0.432 317 L N -0.529 120.782 121.223 0.147 0.000 2.046 317 L HA -0.247 4.093 4.340 -0.001 0.000 0.208 317 L C 2.546 179.472 176.870 0.094 0.000 1.077 317 L CA 1.276 56.175 54.840 0.098 0.000 0.747 317 L CB -0.436 41.662 42.059 0.066 0.000 0.896 317 L HN 0.282 nan 8.230 nan 0.000 0.432 318 L N -0.191 121.081 121.223 0.082 0.000 2.046 318 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 318 L C 2.726 179.625 176.870 0.048 0.000 1.077 318 L CA 1.319 56.210 54.840 0.085 0.000 0.747 318 L CB -0.547 41.528 42.059 0.026 0.000 0.896 318 L HN 0.280 nan 8.230 nan 0.000 0.432 319 K N 0.622 121.015 120.400 -0.010 0.000 2.032 319 K HA -0.280 4.040 4.320 -0.001 0.000 0.209 319 K C 2.073 178.713 176.600 0.066 0.000 1.048 319 K CA 2.004 58.292 56.287 0.001 0.000 0.927 319 K CB -0.112 32.442 32.500 0.089 0.000 0.712 319 K HN 0.374 nan 8.250 nan 0.000 0.441 320 E N 0.668 120.928 120.200 0.101 0.000 2.038 320 E HA -0.260 4.089 4.350 -0.001 0.000 0.195 320 E C 2.053 178.731 176.600 0.129 0.000 1.000 320 E CA 1.318 57.781 56.400 0.105 0.000 0.803 320 E CB -0.050 29.710 29.700 0.101 0.000 0.750 320 E HN 0.299 nan 8.360 nan 0.000 0.448 321 R N 0.227 120.828 120.500 0.168 0.000 2.081 321 R HA -0.071 4.269 4.340 -0.001 0.000 0.235 321 R C 2.525 179.049 176.300 0.374 0.000 1.131 321 R CA 1.413 57.665 56.100 0.254 0.000 0.960 321 R CB -0.401 30.029 30.300 0.216 0.000 0.856 321 R HN 0.283 nan 8.270 nan 0.000 0.436 322 A N 0.836 123.835 122.820 0.299 0.000 1.972 322 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 322 A C 2.098 179.741 177.584 0.098 0.000 1.169 322 A CA 1.114 53.188 52.037 0.062 0.000 0.635 322 A CB -0.419 18.376 19.000 -0.343 0.000 0.810 322 A HN 0.179 nan 8.150 nan 0.000 0.446 323 L N -1.144 120.120 121.223 0.068 0.000 2.131 323 L HA -0.098 4.241 4.340 -0.001 0.000 0.206 323 L C 3.083 179.975 176.870 0.037 0.000 1.087 323 L CA 0.896 55.758 54.840 0.037 0.000 0.767 323 L CB -0.602 41.478 42.059 0.036 0.000 0.917 323 L HN 0.423 nan 8.230 nan 0.000 0.441 324 A N 0.233 123.098 122.820 0.075 0.000 1.902 324 A HA -0.269 4.051 4.320 -0.001 0.000 0.217 324 A C 2.219 179.722 177.584 -0.136 0.000 1.181 324 A CA 1.478 53.551 52.037 0.059 0.000 0.623 324 A CB -0.860 18.246 19.000 0.176 0.000 0.818 324 A HN 0.426 nan 8.150 nan 0.000 0.443 325 F N 0.552 120.278 119.950 -0.374 0.000 2.046 325 F HA -0.239 4.287 4.527 -0.000 0.000 0.297 325 F C 2.380 178.009 175.800 -0.284 0.000 1.123 325 F CA 1.888 59.520 58.000 -0.614 0.000 1.199 325 F CB -0.007 38.933 39.000 -0.100 0.000 0.972 325 F HN 0.060 nan 8.300 nan 0.000 0.474 326 R N 0.751 121.009 120.500 -0.404 0.000 2.235 326 R HA 0.037 4.376 4.340 -0.001 0.000 0.213 326 R C 2.050 178.229 176.300 -0.202 0.000 1.059 326 R CA 0.937 56.797 56.100 -0.400 0.000 0.997 326 R CB -1.344 28.819 30.300 -0.228 0.000 0.884 326 R HN 0.458 nan 8.270 nan 0.000 0.462 327 A N 0.992 123.735 122.820 -0.129 0.000 2.072 327 A HA -0.054 4.266 4.320 -0.001 0.000 0.216 327 A C 0.608 178.172 177.584 -0.033 0.000 1.156 327 A CA -0.022 51.982 52.037 -0.054 0.000 0.701 327 A CB -0.103 18.886 19.000 -0.017 0.000 0.816 327 A HN 0.100 nan 8.150 nan 0.000 0.458 328 D N 0.125 120.493 120.400 -0.055 0.000 2.401 328 D HA 0.165 4.805 4.640 -0.001 0.000 0.254 328 D C -1.675 174.640 176.300 0.025 0.000 1.192 328 D CA -1.950 52.071 54.000 0.034 0.000 0.885 328 D CB 1.146 42.024 40.800 0.131 0.000 1.147 328 D HN 0.006 nan 8.370 nan 0.000 0.478 329 P HA -0.126 nan 4.420 nan 0.000 0.216 329 P C 1.053 178.388 177.300 0.058 0.000 1.150 329 P CA 0.970 64.095 63.100 0.041 0.000 0.837 329 P CB 0.326 32.050 31.700 0.039 0.000 0.786 330 E N -0.522 119.728 120.200 0.082 0.000 2.051 330 E HA -0.106 4.244 4.350 -0.001 0.000 0.192 330 E C 2.012 178.678 176.600 0.111 0.000 0.991 330 E CA 1.191 57.650 56.400 0.098 0.000 0.799 330 E CB -0.590 29.179 29.700 0.116 0.000 0.748 330 E HN 0.070 nan 8.360 nan 0.000 0.449 331 V N 1.772 121.751 119.914 0.108 0.000 2.343 331 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 331 V C 2.442 178.561 176.094 0.041 0.000 1.051 331 V CA 1.507 63.846 62.300 0.065 0.000 1.036 331 V CB -0.471 31.302 31.823 -0.083 0.000 0.654 331 V HN 0.223 nan 8.190 nan 0.000 0.451 332 Q N -0.182 119.645 119.800 0.044 0.000 2.096 332 Q HA -0.256 4.084 4.340 -0.001 0.000 0.204 332 Q C 2.271 178.374 176.000 0.170 0.000 0.982 332 Q CA 1.929 57.804 55.803 0.120 0.000 0.850 332 Q CB -0.274 28.511 28.738 0.078 0.000 0.901 332 Q HN 0.779 nan 8.270 nan 0.000 0.422 333 E N 0.165 120.433 120.200 0.114 0.000 2.047 333 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 333 E C 1.898 178.570 176.600 0.121 0.000 0.987 333 E CA 0.913 57.376 56.400 0.105 0.000 0.799 333 E CB 0.022 29.766 29.700 0.074 0.000 0.752 333 E HN 0.286 nan 8.360 nan 0.000 0.449 334 A N 0.902 123.794 122.820 0.119 0.000 1.940 334 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 334 A C 2.188 179.852 177.584 0.133 0.000 1.176 334 A CA 1.682 53.793 52.037 0.124 0.000 0.631 334 A CB -0.518 18.570 19.000 0.146 0.000 0.814 334 A HN 0.305 nan 8.150 nan 0.000 0.446 335 M N -0.910 118.771 119.600 0.135 0.000 2.117 335 M HA -0.159 4.321 4.480 -0.001 0.000 0.262 335 M C 2.345 178.707 176.300 0.103 0.000 1.065 335 M CA 1.920 57.260 55.300 0.067 0.000 1.114 335 M CB -0.277 32.310 32.600 -0.020 0.000 1.361 335 M HN 0.419 nan 8.290 nan 0.000 0.408 336 K N -0.074 120.504 120.400 0.297 0.000 2.001 336 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 336 K C 1.826 178.529 176.600 0.171 0.000 1.048 336 K CA 1.836 58.330 56.287 0.345 0.000 0.932 336 K CB -0.237 32.425 32.500 0.271 0.000 0.715 336 K HN 0.225 nan 8.250 nan 0.000 0.437 337 T N 1.023 115.643 114.554 0.111 0.000 2.665 337 T HA -0.120 4.229 4.350 -0.001 0.000 0.268 337 T C 1.892 176.600 174.700 0.013 0.000 1.035 337 T CA 2.001 64.127 62.100 0.044 0.000 1.151 337 T CB -0.255 68.630 68.868 0.029 0.000 0.862 337 T HN 0.244 nan 8.240 nan 0.000 0.438 338 S N -0.158 115.570 115.700 0.047 0.000 2.555 338 S HA 0.259 4.728 4.470 -0.001 0.000 0.230 338 S C 1.730 176.433 174.600 0.172 0.000 0.978 338 S CA 0.682 58.910 58.200 0.047 0.000 0.934 338 S CB -0.244 63.041 63.200 0.142 0.000 0.766 338 S HN 0.827 nan 8.310 nan 0.000 0.533 339 G N 0.590 109.480 108.800 0.149 0.000 2.136 339 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.242 339 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.242 339 G C 0.748 175.724 174.900 0.127 0.000 0.989 339 G CA 0.285 45.492 45.100 0.177 0.000 0.682 339 G HN 0.386 nan 8.290 nan 0.000 0.522 340 V N -0.352 119.566 119.914 0.007 0.000 2.332 340 V HA -0.140 3.980 4.120 -0.001 0.000 0.248 340 V C 2.423 178.374 176.094 -0.238 0.000 1.055 340 V CA 2.642 64.829 62.300 -0.187 0.000 1.038 340 V CB -0.714 30.865 31.823 -0.406 0.000 0.651 340 V HN 0.458 nan 8.190 nan 0.000 0.450 341 F N 0.161 120.161 119.950 0.083 0.000 2.293 341 F HA -0.028 4.499 4.527 -0.000 0.000 0.297 341 F C 2.455 178.290 175.800 0.058 0.000 1.089 341 F CA 1.310 59.347 58.000 0.062 0.000 1.377 341 F CB -0.346 38.684 39.000 0.049 0.000 1.051 341 F HN 0.123 nan 8.300 nan 0.000 0.511 342 E N 0.881 121.211 120.200 0.216 0.000 2.160 342 E HA -0.241 4.109 4.350 -0.001 0.000 0.195 342 E C 2.137 178.803 176.600 0.110 0.000 0.991 342 E CA 0.782 57.271 56.400 0.149 0.000 0.810 342 E CB -0.176 29.607 29.700 0.138 0.000 0.742 342 E HN 0.329 nan 8.360 nan 0.000 0.466 343 L N 0.182 121.458 121.223 0.088 0.000 2.187 343 L HA -0.049 4.290 4.340 -0.001 0.000 0.213 343 L C 2.057 178.948 176.870 0.036 0.000 1.100 343 L CA 2.033 56.901 54.840 0.047 0.000 0.765 343 L CB -0.598 41.467 42.059 0.010 0.000 0.904 343 L HN 0.197 nan 8.230 nan 0.000 0.437 344 G N -1.310 107.527 108.800 0.063 0.000 2.484 344 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.218 344 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.218 344 G C 0.464 175.402 174.900 0.063 0.000 1.130 344 G CA -0.099 45.042 45.100 0.067 0.000 0.784 344 G HN 0.498 nan 8.290 nan 0.000 0.543 345 E N 1.761 122.000 120.200 0.065 0.000 2.316 345 E HA 0.301 4.651 4.350 -0.001 0.000 0.275 345 E C 0.394 177.017 176.600 0.037 0.000 1.029 345 E CA -0.286 56.145 56.400 0.052 0.000 0.871 345 E CB 0.670 30.404 29.700 0.056 0.000 1.022 345 E HN 0.224 nan 8.360 nan 0.000 0.418 346 T N 0.603 115.175 114.554 0.030 0.000 2.937 346 T HA -0.041 4.309 4.350 -0.001 0.000 0.316 346 T C 1.128 175.839 174.700 0.017 0.000 1.079 346 T CA -0.315 61.797 62.100 0.021 0.000 1.131 346 T CB 0.997 69.876 68.868 0.018 0.000 1.000 346 T HN 0.351 nan 8.240 nan 0.000 0.549 347 T N 1.903 116.463 114.554 0.009 0.000 2.770 347 T HA 0.094 4.444 4.350 -0.001 0.000 0.263 347 T C 0.958 175.658 174.700 0.000 0.000 1.039 347 T CA 0.729 62.830 62.100 0.002 0.000 1.142 347 T CB -0.311 68.551 68.868 -0.011 0.000 0.868 347 T HN 0.437 nan 8.240 nan 0.000 0.435 348 L N 1.873 123.095 121.223 -0.002 0.000 2.439 348 L HA 0.294 4.633 4.340 -0.001 0.000 0.261 348 L C 0.453 177.327 176.870 0.006 0.000 1.153 348 L CA -0.925 53.914 54.840 -0.002 0.000 0.808 348 L CB 0.353 42.409 42.059 -0.005 0.000 1.126 348 L HN 0.146 nan 8.230 nan 0.000 0.460 349 N N 0.589 119.293 118.700 0.007 0.000 2.483 349 N HA 0.268 5.008 4.740 -0.001 0.000 0.269 349 N C -0.193 175.322 175.510 0.007 0.000 1.209 349 N CA -0.398 52.657 53.050 0.010 0.000 0.969 349 N CB 0.936 39.430 38.487 0.011 0.000 1.173 349 N HN 0.669 nan 8.380 nan 0.000 0.475 350 A N 0.128 122.953 122.820 0.008 0.000 2.567 350 A HA 0.384 4.704 4.320 -0.001 0.000 0.240 350 A C 1.163 178.750 177.584 0.004 0.000 1.053 350 A CA 0.445 52.486 52.037 0.006 0.000 0.755 350 A CB -0.964 18.040 19.000 0.007 0.000 0.978 350 A HN 0.898 nan 8.150 nan 0.000 0.507 351 G N 1.815 110.617 108.800 0.003 0.000 2.334 351 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.279 351 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.279 351 G C -0.075 174.825 174.900 0.001 0.000 0.918 351 G CA 0.834 45.934 45.100 0.001 0.000 1.314 351 G HN 1.237 nan 8.290 nan 0.000 0.463 352 E N 0.327 120.527 120.200 -0.001 0.000 2.218 352 E HA 0.625 4.974 4.350 -0.001 0.000 0.263 352 E C 0.607 177.203 176.600 -0.006 0.000 0.879 352 E CA -0.280 56.119 56.400 -0.002 0.000 0.762 352 E CB 1.163 30.862 29.700 -0.000 0.000 1.166 352 E HN 0.495 nan 8.360 nan 0.000 0.415 353 S N 2.953 118.648 115.700 -0.008 0.000 2.719 353 S HA 0.598 5.068 4.470 -0.001 0.000 0.285 353 S C 1.273 175.861 174.600 -0.020 0.000 1.137 353 S CA -0.072 58.120 58.200 -0.013 0.000 1.012 353 S CB 1.327 64.519 63.200 -0.012 0.000 1.134 353 S HN 0.634 nan 8.310 nan 0.000 0.544 354 A N 0.943 123.747 122.820 -0.025 0.000 1.865 354 A HA 0.113 4.433 4.320 -0.001 0.000 0.217 354 A C 2.440 180.000 177.584 -0.040 0.000 1.191 354 A CA 2.204 54.219 52.037 -0.038 0.000 0.623 354 A CB -1.877 17.100 19.000 -0.039 0.000 0.826 354 A HN 1.379 nan 8.150 nan 0.000 0.444 355 A N -0.102 122.700 122.820 -0.030 0.000 1.883 355 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 355 A C 1.815 179.388 177.584 -0.018 0.000 1.186 355 A CA 2.059 54.081 52.037 -0.025 0.000 0.624 355 A CB -0.808 18.182 19.000 -0.018 0.000 0.822 355 A HN 0.485 nan 8.150 nan 0.000 0.444 356 D N -0.530 119.863 120.400 -0.013 0.000 2.133 356 D HA -0.169 4.471 4.640 -0.001 0.000 0.195 356 D C 1.846 178.143 176.300 -0.005 0.000 0.997 356 D CA 1.627 55.624 54.000 -0.005 0.000 0.840 356 D CB -0.419 40.379 40.800 -0.004 0.000 0.947 356 D HN 0.383 nan 8.370 nan 0.000 0.452 357 L N 0.169 121.382 121.223 -0.017 0.000 2.027 357 L HA -0.068 4.272 4.340 -0.001 0.000 0.206 357 L C 2.275 179.128 176.870 -0.028 0.000 1.074 357 L CA 1.470 56.296 54.840 -0.022 0.000 0.745 357 L CB -0.506 41.529 42.059 -0.040 0.000 0.898 357 L HN -0.036 nan 8.230 nan 0.000 0.433 358 M N -0.558 119.010 119.600 -0.054 0.000 2.149 358 M HA -0.251 4.228 4.480 -0.001 0.000 0.261 358 M C 2.030 178.330 176.300 -0.000 0.000 1.064 358 M CA 2.162 57.414 55.300 -0.080 0.000 1.102 358 M CB -0.605 31.936 32.600 -0.099 0.000 1.369 358 M HN 0.413 nan 8.290 nan 0.000 0.408 359 N N 0.134 118.844 118.700 0.016 0.000 2.331 359 N HA -0.119 4.621 4.740 -0.001 0.000 0.180 359 N C 0.190 175.731 175.510 0.050 0.000 1.019 359 N CA 0.434 53.505 53.050 0.034 0.000 0.881 359 N CB 0.146 38.644 38.487 0.018 0.000 0.972 359 N HN 0.151 nan 8.380 nan 0.000 0.435 360 D N -0.555 119.875 120.400 0.049 0.000 2.338 360 D HA 0.009 4.648 4.640 -0.001 0.000 0.255 360 D C 1.001 177.359 176.300 0.096 0.000 1.237 360 D CA 0.093 54.129 54.000 0.060 0.000 0.883 360 D CB 0.951 41.780 40.800 0.048 0.000 1.087 360 D HN 0.070 nan 8.370 nan 0.000 0.485 361 S N 3.428 119.183 115.700 0.092 0.000 2.383 361 S HA -0.208 4.262 4.470 -0.001 0.000 0.229 361 S C 1.958 176.630 174.600 0.119 0.000 1.030 361 S CA 1.332 59.593 58.200 0.103 0.000 1.002 361 S CB -0.269 62.973 63.200 0.069 0.000 0.829 361 S HN 0.563 nan 8.310 nan 0.000 0.467 362 A N 0.737 123.626 122.820 0.115 0.000 1.933 362 A HA 0.025 4.344 4.320 -0.001 0.000 0.218 362 A C 2.423 180.141 177.584 0.224 0.000 1.175 362 A CA 1.911 54.035 52.037 0.144 0.000 0.628 362 A CB -1.006 18.061 19.000 0.113 0.000 0.814 362 A HN 0.604 nan 8.150 nan 0.000 0.444 363 S N -2.384 113.414 115.700 0.164 0.000 2.436 363 S HA 0.137 4.607 4.470 -0.001 0.000 0.228 363 S C 1.130 175.808 174.600 0.130 0.000 1.014 363 S CA 1.239 59.498 58.200 0.098 0.000 0.950 363 S CB -0.167 63.064 63.200 0.052 0.000 0.784 363 S HN 0.629 nan 8.310 nan 0.000 0.504 364 F N 0.355 120.326 119.950 0.035 0.000 1.921 364 F HA 0.520 5.046 4.527 -0.001 0.000 0.221 364 F C 1.981 177.845 175.800 0.107 0.000 1.250 364 F CA 0.255 58.281 58.000 0.043 0.000 1.296 364 F CB -0.739 38.260 39.000 -0.001 0.000 1.897 364 F HN -0.026 nan 8.300 nan 0.000 0.209 365 A N 0.337 123.116 122.820 -0.068 0.000 1.927 365 A HA -0.087 4.233 4.320 -0.001 0.000 0.220 365 A C 2.000 179.542 177.584 -0.071 0.000 1.185 365 A CA 2.116 54.064 52.037 -0.149 0.000 0.639 365 A CB -1.752 17.253 19.000 0.009 0.000 0.820 365 A HN 0.663 nan 8.150 nan 0.000 0.451 366 G N -2.412 106.403 108.800 0.025 0.000 3.434 366 G HA2 0.376 4.336 3.960 -0.001 0.000 0.258 366 G HA3 0.376 4.336 3.960 -0.001 0.000 0.258 366 G C 0.032 174.974 174.900 0.069 0.000 1.128 366 G CA -0.404 44.713 45.100 0.028 0.000 0.792 366 G HN 0.343 nan 8.290 nan 0.000 0.539 367 F N 1.397 121.312 119.950 -0.059 0.000 2.456 367 F HA 0.334 4.861 4.527 -0.001 0.000 0.358 367 F C -0.066 175.709 175.800 -0.042 0.000 1.095 367 F CA -1.098 56.885 58.000 -0.029 0.000 1.216 367 F CB 1.230 40.231 39.000 0.001 0.000 1.125 367 F HN -0.045 nan 8.300 nan 0.000 0.549 368 D N 5.603 125.557 120.400 -0.744 0.000 2.522 368 D HA 0.244 4.884 4.640 -0.001 0.000 0.218 368 D C 0.921 176.779 176.300 -0.738 0.000 1.149 368 D CA 0.312 53.971 54.000 -0.569 0.000 0.981 368 D CB 0.863 41.449 40.800 -0.357 0.000 1.041 368 D HN 0.680 nan 8.370 nan 0.000 0.518 369 A N 3.973 126.564 122.820 -0.381 0.000 1.908 369 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 369 A C 1.913 179.472 177.584 -0.042 0.000 1.181 369 A CA 1.192 53.213 52.037 -0.027 0.000 0.627 369 A CB -0.170 18.939 19.000 0.183 0.000 0.818 369 A HN 0.525 nan 8.150 nan 0.000 0.445 370 E N 0.098 120.254 120.200 -0.072 0.000 2.106 370 E HA -0.087 4.263 4.350 -0.001 0.000 0.192 370 E C 2.280 178.835 176.600 -0.074 0.000 0.984 370 E CA 1.158 57.530 56.400 -0.048 0.000 0.806 370 E CB -0.696 28.978 29.700 -0.043 0.000 0.750 370 E HN 0.596 nan 8.360 nan 0.000 0.458 371 A N 1.931 124.671 122.820 -0.134 0.000 1.898 371 A HA 0.007 4.327 4.320 -0.001 0.000 0.216 371 A C 2.485 179.994 177.584 -0.125 0.000 1.181 371 A CA 1.852 53.808 52.037 -0.135 0.000 0.620 371 A CB -0.586 18.312 19.000 -0.169 0.000 0.819 371 A HN 0.269 nan 8.150 nan 0.000 0.442 372 A N -0.028 122.698 122.820 -0.157 0.000 1.933 372 A HA 0.150 4.470 4.320 -0.001 0.000 0.218 372 A C 2.407 180.003 177.584 0.019 0.000 1.175 372 A CA 1.952 53.967 52.037 -0.038 0.000 0.628 372 A CB -0.951 18.114 19.000 0.108 0.000 0.814 372 A HN 1.123 nan 8.150 nan 0.000 0.444 373 A N -0.579 122.264 122.820 0.039 0.000 2.178 373 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 373 A C 1.785 179.383 177.584 0.024 0.000 1.157 373 A CA 1.365 53.441 52.037 0.065 0.000 0.689 373 A CB -0.425 18.614 19.000 0.065 0.000 0.787 373 A HN 0.658 nan 8.150 nan 0.000 0.465 374 E N -0.521 119.665 120.200 -0.024 0.000 2.285 374 E HA -0.052 4.297 4.350 -0.001 0.000 0.194 374 E C 0.961 177.507 176.600 -0.090 0.000 0.997 374 E CA -0.289 56.084 56.400 -0.045 0.000 0.845 374 E CB -0.015 29.652 29.700 -0.054 0.000 0.782 374 E HN 0.530 nan 8.360 nan 0.000 0.491 375 R N 2.307 122.712 120.500 -0.159 0.000 2.504 375 R HA -0.068 4.272 4.340 -0.001 0.000 0.291 375 R C -0.074 176.040 176.300 -0.310 0.000 0.974 375 R CA 0.053 55.968 56.100 -0.308 0.000 1.077 375 R CB 0.169 30.110 30.300 -0.599 0.000 0.926 375 R HN -0.101 nan 8.270 nan 0.000 0.407 376 N N 4.738 123.288 118.700 -0.250 0.000 2.402 376 N HA -0.009 4.731 4.740 -0.001 0.000 0.252 376 N C -0.091 175.255 175.510 -0.273 0.000 1.118 376 N CA 0.027 52.980 53.050 -0.162 0.000 0.945 376 N CB 0.228 38.656 38.487 -0.099 0.000 1.147 376 N HN 0.519 nan 8.380 nan 0.000 0.495 377 F N 3.227 123.013 119.950 -0.272 0.000 2.407 377 F HA 0.111 4.637 4.527 -0.001 0.000 0.299 377 F C 1.840 177.297 175.800 -0.573 0.000 1.097 377 F CA 0.837 58.494 58.000 -0.572 0.000 1.422 377 F CB -0.319 38.036 39.000 -1.075 0.000 1.067 377 F HN 0.668 nan 8.300 nan 0.000 0.539 378 A N -0.205 122.520 122.820 -0.159 0.000 2.687 378 A HA -0.284 4.035 4.320 -0.001 0.000 0.299 378 A C 1.134 178.753 177.584 0.058 0.000 1.497 378 A CA 0.719 52.735 52.037 -0.035 0.000 0.751 378 A CB -2.538 16.451 19.000 -0.019 0.000 1.048 378 A HN 0.535 nan 8.150 nan 0.000 0.464 379 F N -0.799 119.226 119.950 0.126 0.000 2.259 379 F HA -0.104 4.423 4.527 -0.001 0.000 0.298 379 F C 2.238 178.085 175.800 0.079 0.000 1.088 379 F CA 1.347 59.402 58.000 0.092 0.000 1.358 379 F CB -0.189 38.846 39.000 0.057 0.000 1.040 379 F HN 0.506 nan 8.300 nan 0.000 0.505 380 I N -0.125 120.592 120.570 0.246 0.000 2.179 380 I HA -0.301 3.869 4.170 -0.001 0.000 0.242 380 I C 2.607 178.809 176.117 0.141 0.000 1.088 380 I CA 1.286 62.681 61.300 0.157 0.000 1.357 380 I CB -0.537 37.531 38.000 0.114 0.000 1.051 380 I HN 0.031 nan 8.210 nan 0.000 0.409 381 R N 0.813 121.393 120.500 0.134 0.000 2.083 381 R HA -0.216 4.124 4.340 -0.001 0.000 0.237 381 R C 2.396 178.796 176.300 0.167 0.000 1.137 381 R CA 1.683 57.857 56.100 0.123 0.000 0.951 381 R CB -0.370 29.989 30.300 0.098 0.000 0.851 381 R HN 0.230 nan 8.270 nan 0.000 0.434 382 L N 1.373 122.721 121.223 0.209 0.000 2.083 382 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 382 L C 1.703 178.747 176.870 0.289 0.000 1.083 382 L CA 1.963 56.966 54.840 0.271 0.000 0.752 382 L CB -0.747 41.491 42.059 0.299 0.000 0.899 382 L HN 0.164 nan 8.230 nan 0.000 0.433 383 N N -1.094 117.743 118.700 0.228 0.000 2.142 383 N HA -0.238 4.502 4.740 -0.001 0.000 0.186 383 N C 1.909 177.506 175.510 0.145 0.000 1.023 383 N CA 1.266 54.430 53.050 0.190 0.000 0.852 383 N CB -0.125 38.437 38.487 0.126 0.000 0.998 383 N HN 0.451 nan 8.380 nan 0.000 0.424 384 Q N 0.397 120.270 119.800 0.122 0.000 2.050 384 Q HA -0.008 4.332 4.340 -0.001 0.000 0.202 384 Q C 1.930 177.980 176.000 0.084 0.000 0.980 384 Q CA 1.441 57.291 55.803 0.078 0.000 0.840 384 Q CB -0.397 28.381 28.738 0.066 0.000 0.898 384 Q HN 0.467 nan 8.270 nan 0.000 0.424 385 L N -0.274 121.044 121.223 0.158 0.000 2.012 385 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 385 L C 2.435 179.454 176.870 0.249 0.000 1.073 385 L CA 1.190 56.170 54.840 0.234 0.000 0.748 385 L CB -0.889 41.367 42.059 0.329 0.000 0.891 385 L HN 0.322 nan 8.230 nan 0.000 0.431 386 A N 0.398 123.320 122.820 0.171 0.000 1.877 386 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 386 A C 2.149 179.490 177.584 -0.404 0.000 1.186 386 A CA 1.575 53.409 52.037 -0.339 0.000 0.620 386 A CB -0.536 18.309 19.000 -0.259 0.000 0.822 386 A HN 0.290 nan 8.150 nan 0.000 0.443 387 I N 0.128 120.572 120.570 -0.210 0.000 2.226 387 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 387 I C 2.273 178.245 176.117 -0.242 0.000 1.100 387 I CA 1.506 62.654 61.300 -0.253 0.000 1.374 387 I CB -1.792 36.135 38.000 -0.121 0.000 1.057 387 I HN 0.457 nan 8.210 nan 0.000 0.413 388 E N -0.351 119.759 120.200 -0.150 0.000 2.110 388 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 388 E C 2.222 178.690 176.600 -0.219 0.000 0.988 388 E CA 0.869 57.175 56.400 -0.156 0.000 0.804 388 E CB -0.086 29.545 29.700 -0.114 0.000 0.745 388 E HN 0.549 nan 8.360 nan 0.000 0.458 389 H N 0.035 119.004 119.070 -0.167 0.000 2.326 389 H HA -0.103 4.453 4.556 -0.000 0.000 0.301 389 H C 2.322 177.449 175.328 -0.336 0.000 1.081 389 H CA 1.171 57.128 56.048 -0.152 0.000 1.334 389 H CB -0.131 29.625 29.762 -0.009 0.000 1.385 389 H HN 0.137 nan 8.280 nan 0.000 0.504 390 L N 1.076 121.959 121.223 -0.566 0.000 2.079 390 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 390 L C 2.005 178.677 176.870 -0.330 0.000 1.081 390 L CA 1.357 55.785 54.840 -0.687 0.000 0.752 390 L CB -0.605 40.830 42.059 -1.041 0.000 0.896 390 L HN 0.147 nan 8.230 nan 0.000 0.433 391 L N -0.173 120.902 121.223 -0.247 0.000 2.599 391 L HA 0.170 4.510 4.340 -0.001 0.000 0.230 391 L C 1.348 178.147 176.870 -0.118 0.000 1.141 391 L CA 0.528 55.271 54.840 -0.162 0.000 0.877 391 L CB -1.099 40.875 42.059 -0.143 0.000 1.009 391 L HN 0.586 nan 8.230 nan 0.000 0.447 392 G N 0.875 109.610 108.800 -0.110 0.000 2.295 392 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.287 392 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.287 392 G C 0.820 175.672 174.900 -0.080 0.000 1.055 392 G CA 0.624 45.682 45.100 -0.069 0.000 0.922 392 G HN 0.533 nan 8.290 nan 0.000 0.503 393 S N -2.084 113.546 115.700 -0.117 0.000 2.523 393 S HA 0.473 4.942 4.470 -0.001 0.000 0.217 393 S C 0.987 175.509 174.600 -0.129 0.000 0.996 393 S CA 0.355 58.494 58.200 -0.102 0.000 0.921 393 S CB 0.901 64.046 63.200 -0.092 0.000 0.829 393 S HN 0.645 nan 8.310 nan 0.000 0.495 394 R N 0.000 120.372 120.500 -0.213 0.000 2.786 394 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 394 R CA 0.000 55.898 56.100 -0.337 0.000 0.921 394 R CB 0.000 29.885 30.300 -0.692 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535