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 1did_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQPTPADHFT FGLWTVGWTG ADPFGVATRK NLDPVEAVHK LAELGAYGIT DATA SEQUENCE FHDNDLIPFD ATEAEREKIL GDFNQALKDT GLKVPMVTTN LFSHPVFKDG DATA SEQUENCE GFTSNDRSIR RFALAKVLHN IDLAAEMGAE TFVMWGGREG SEYDGSKDLA DATA SEQUENCE AALDRMREGV DTAAGYIKDK GYNLRIALEP KPNEPRGDIF LPTVGHGLAF DATA SEQUENCE IEQLEHGDIV GLNPETGHEQ MAGLNFTHGI AQALWAEKLF HIDLNGQRGI DATA SEQUENCE KYDQDLVFGH GDLTSAFFTV DLLENGFPNG GPKYTGPRHF DYKPSRTDGY DATA SEQUENCE DGVWDSAKAN MSMYLLLKER ALAFRADPEV QEAMKTSGVF ELGETTLNAG DATA SEQUENCE ESAADLMNDS ASFAGFDAEA AAERNFAFIR LNQLAIEHLL GSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.154 176.094 0.100 0.000 1.182 2 V CA 0.000 62.357 62.300 0.095 0.000 1.235 2 V CB 0.000 31.890 31.823 0.111 0.000 1.184 3 Q N 1.365 121.227 119.800 0.104 0.000 2.951 3 Q HA 0.057 4.395 4.340 -0.004 0.000 0.101 3 Q C -1.710 174.375 176.000 0.141 0.000 1.562 3 Q CA 0.900 56.767 55.803 0.107 0.000 0.418 3 Q CB -2.896 25.890 28.738 0.079 0.000 0.625 3 Q HN 1.129 nan 8.270 nan 0.000 0.320 4 P HA 0.687 nan 4.420 nan 0.000 0.277 4 P C -0.080 177.328 177.300 0.180 0.000 1.240 4 P CA 0.601 63.858 63.100 0.260 0.000 0.798 4 P CB 1.605 33.555 31.700 0.417 0.000 0.979 5 T N -2.374 112.260 114.554 0.133 0.000 2.901 5 T HA 0.449 4.797 4.350 -0.004 0.000 0.293 5 T C -2.300 172.456 174.700 0.092 0.000 1.084 5 T CA -2.069 60.088 62.100 0.096 0.000 1.008 5 T CB 1.230 70.126 68.868 0.047 0.000 1.170 5 T HN -0.000 nan 8.240 nan 0.000 0.509 6 P HA 0.007 nan 4.420 nan 0.000 0.218 6 P C 1.510 178.897 177.300 0.146 0.000 1.146 6 P CA 1.345 64.602 63.100 0.263 0.000 0.813 6 P CB -0.237 31.645 31.700 0.302 0.000 0.778 7 A N -0.341 122.450 122.820 -0.048 0.000 2.067 7 A HA -0.181 4.136 4.320 -0.004 0.000 0.219 7 A C 1.835 179.024 177.584 -0.658 0.000 1.158 7 A CA 1.542 53.402 52.037 -0.295 0.000 0.661 7 A CB -1.055 17.838 19.000 -0.178 0.000 0.801 7 A HN 0.107 nan 8.150 nan 0.000 0.452 8 D N -0.925 119.146 120.400 -0.549 0.000 2.269 8 D HA -0.069 4.568 4.640 -0.004 0.000 0.208 8 D C -0.120 175.597 176.300 -0.971 0.000 0.963 8 D CA 0.983 54.497 54.000 -0.810 0.000 0.864 8 D CB -0.423 39.845 40.800 -0.888 0.000 0.936 8 D HN 0.763 nan 8.370 nan 0.000 0.505 9 H N -1.554 117.095 119.070 -0.702 0.000 2.880 9 H HA -0.171 4.383 4.556 -0.004 0.000 0.304 9 H C -0.686 174.402 175.328 -0.399 0.000 1.259 9 H CA -0.536 55.086 56.048 -0.710 0.000 1.153 9 H CB -2.018 27.305 29.762 -0.733 0.000 1.395 9 H HN 0.044 nan 8.280 nan 0.000 0.420 10 F N 2.058 122.002 119.950 -0.011 0.000 2.438 10 F HA 0.248 4.772 4.527 -0.004 0.000 0.360 10 F C 1.223 177.064 175.800 0.069 0.000 1.118 10 F CA -0.124 57.853 58.000 -0.039 0.000 1.164 10 F CB 0.712 39.789 39.000 0.128 0.000 1.131 10 F HN 0.091 nan 8.300 nan 0.000 0.527 11 T N 0.795 115.396 114.554 0.080 0.000 2.856 11 T HA 0.812 5.159 4.350 -0.004 0.000 0.283 11 T C -0.895 173.744 174.700 -0.102 0.000 1.008 11 T CA -0.720 61.491 62.100 0.185 0.000 0.997 11 T CB 1.502 70.554 68.868 0.307 0.000 0.992 11 T HN 0.130 nan 8.240 nan 0.000 0.454 12 F N 0.151 120.227 119.950 0.210 0.000 2.576 12 F HA 0.701 5.225 4.527 -0.004 0.000 0.313 12 F C 0.795 176.598 175.800 0.005 0.000 1.078 12 F CA -0.872 57.146 58.000 0.031 0.000 0.921 12 F CB 2.248 41.313 39.000 0.107 0.000 1.232 12 F HN 1.006 nan 8.300 nan 0.000 0.459 13 G N 1.283 109.977 108.800 -0.175 0.000 2.400 13 G HA2 0.395 4.352 3.960 -0.004 0.000 0.301 13 G HA3 0.395 4.352 3.960 -0.004 0.000 0.301 13 G C 0.441 175.115 174.900 -0.377 0.000 1.154 13 G CA -0.438 44.250 45.100 -0.687 0.000 0.852 13 G HN 0.708 nan 8.290 nan 0.000 0.511 14 L N 1.554 122.798 121.223 0.036 0.000 2.079 14 L HA -0.033 4.305 4.340 -0.004 0.000 0.210 14 L C 2.414 179.432 176.870 0.245 0.000 1.081 14 L CA 1.941 56.934 54.840 0.254 0.000 0.752 14 L CB -0.821 41.493 42.059 0.425 0.000 0.896 14 L HN 0.874 nan 8.230 nan 0.000 0.433 15 W N -0.834 120.646 121.300 0.300 0.000 2.519 15 W HA -0.012 4.645 4.660 -0.005 0.000 0.266 15 W C 2.165 178.794 176.519 0.184 0.000 1.253 15 W CA 1.327 58.835 57.345 0.272 0.000 1.274 15 W CB -1.691 27.983 29.460 0.356 0.000 1.114 15 W HN 0.256 nan 8.180 nan 0.000 0.596 16 T N 0.374 114.704 114.554 -0.373 0.000 2.623 16 T HA -0.246 4.101 4.350 -0.004 0.000 0.254 16 T C 1.892 176.429 174.700 -0.272 0.000 1.075 16 T CA 2.612 64.480 62.100 -0.386 0.000 1.177 16 T CB -1.268 67.367 68.868 -0.390 0.000 0.869 16 T HN 0.372 nan 8.240 nan 0.000 0.403 17 V N 0.346 120.144 119.914 -0.193 0.000 2.626 17 V HA 0.238 4.356 4.120 -0.004 0.000 0.252 17 V C 2.762 178.781 176.094 -0.123 0.000 1.067 17 V CA 1.606 63.765 62.300 -0.235 0.000 1.081 17 V CB -1.771 29.890 31.823 -0.270 0.000 0.686 17 V HN 0.649 nan 8.190 nan 0.000 0.468 18 G N -1.193 107.638 108.800 0.051 0.000 2.744 18 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.211 18 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.211 18 G C 0.368 175.368 174.900 0.167 0.000 1.143 18 G CA -0.162 45.028 45.100 0.150 0.000 0.788 18 G HN 0.670 nan 8.290 nan 0.000 0.534 19 W N 1.787 123.063 121.300 -0.040 0.000 2.469 19 W HA 0.354 5.011 4.660 -0.004 0.000 0.321 19 W C 1.092 177.560 176.519 -0.084 0.000 1.415 19 W CA -0.117 57.210 57.345 -0.029 0.000 1.308 19 W CB 0.689 30.113 29.460 -0.060 0.000 1.368 19 W HN -0.150 nan 8.180 nan 0.000 0.546 20 T N 4.190 118.457 114.554 -0.478 0.000 3.088 20 T HA 0.111 4.459 4.350 -0.004 0.000 0.259 20 T C 1.466 175.656 174.700 -0.849 0.000 1.122 20 T CA 1.392 63.181 62.100 -0.518 0.000 1.095 20 T CB -0.394 68.347 68.868 -0.212 0.000 0.930 20 T HN 0.966 nan 8.240 nan 0.000 0.508 21 G N 0.874 108.590 108.800 -1.805 0.000 2.159 21 G HA2 -0.076 3.882 3.960 -0.004 0.000 0.227 21 G HA3 -0.076 3.882 3.960 -0.004 0.000 0.227 21 G C 0.183 174.630 174.900 -0.754 0.000 0.986 21 G CA -0.138 43.968 45.100 -1.656 0.000 0.651 21 G HN 0.813 nan 8.290 nan 0.000 0.523 22 A N 0.791 123.341 122.820 -0.451 0.000 2.404 22 A HA 0.589 4.906 4.320 -0.004 0.000 0.273 22 A C 0.500 178.187 177.584 0.172 0.000 1.144 22 A CA 0.775 52.770 52.037 -0.071 0.000 0.806 22 A CB 0.290 19.269 19.000 -0.035 0.000 1.080 22 A HN 0.883 nan 8.150 nan 0.000 0.509 23 D N 2.209 122.700 120.400 0.151 0.000 2.689 23 D HA 0.517 5.154 4.640 -0.004 0.000 0.255 23 D C -2.101 174.234 176.300 0.057 0.000 1.113 23 D CA -1.401 52.726 54.000 0.211 0.000 1.115 23 D CB 0.121 41.091 40.800 0.284 0.000 1.334 23 D HN 0.177 nan 8.370 nan 0.000 0.621 24 P HA 0.031 nan 4.420 nan 0.000 0.226 24 P C 0.652 177.626 177.300 -0.543 0.000 1.153 24 P CA 0.774 63.692 63.100 -0.304 0.000 0.777 24 P CB -0.005 31.447 31.700 -0.414 0.000 0.794 25 F N -0.086 119.853 119.950 -0.018 0.000 2.695 25 F HA 0.450 4.974 4.527 -0.004 0.000 0.303 25 F C 1.534 177.323 175.800 -0.017 0.000 1.091 25 F CA 0.304 58.290 58.000 -0.023 0.000 1.300 25 F CB 0.375 39.352 39.000 -0.039 0.000 1.071 25 F HN -0.046 nan 8.300 nan 0.000 0.578 26 G N -0.371 108.480 108.800 0.085 0.000 2.523 26 G HA2 0.455 4.413 3.960 -0.004 0.000 0.291 26 G HA3 0.455 4.413 3.960 -0.004 0.000 0.291 26 G C -1.281 173.621 174.900 0.003 0.000 1.450 26 G CA -0.489 44.637 45.100 0.042 0.000 0.790 26 G HN 0.020 nan 8.290 nan 0.000 0.496 27 V N -0.829 119.074 119.914 -0.019 0.000 3.264 27 V HA 0.779 4.897 4.120 -0.004 0.000 0.304 27 V C 1.173 177.214 176.094 -0.088 0.000 1.086 27 V CA -0.028 62.245 62.300 -0.044 0.000 1.090 27 V CB 0.770 32.573 31.823 -0.035 0.000 1.112 27 V HN 2.168 nan 8.190 nan 0.000 0.472 28 A N 2.045 124.795 122.820 -0.117 0.000 2.555 28 A HA 0.413 4.730 4.320 -0.004 0.000 0.233 28 A C 1.244 178.732 177.584 -0.160 0.000 1.060 28 A CA 0.578 52.501 52.037 -0.190 0.000 0.759 28 A CB -0.126 18.783 19.000 -0.151 0.000 0.995 28 A HN 1.778 nan 8.150 nan 0.000 0.506 29 T N -0.617 113.805 114.554 -0.219 0.000 3.010 29 T HA 0.324 4.672 4.350 -0.004 0.000 0.257 29 T C 0.651 175.274 174.700 -0.128 0.000 1.020 29 T CA -0.021 61.988 62.100 -0.152 0.000 0.938 29 T CB 0.059 68.835 68.868 -0.153 0.000 1.049 29 T HN 0.667 nan 8.240 nan 0.000 0.522 30 R N 0.492 120.903 120.500 -0.149 0.000 2.854 30 R HA 0.744 5.081 4.340 -0.004 0.000 0.271 30 R C -0.338 175.988 176.300 0.044 0.000 0.994 30 R CA -0.840 55.234 56.100 -0.043 0.000 0.945 30 R CB 1.301 31.486 30.300 -0.191 0.000 1.194 30 R HN 0.240 nan 8.270 nan 0.000 0.476 31 K N 1.074 121.582 120.400 0.181 0.000 2.168 31 K HA 0.159 4.476 4.320 -0.004 0.000 0.258 31 K C -0.042 176.654 176.600 0.160 0.000 1.010 31 K CA -0.335 56.026 56.287 0.123 0.000 0.929 31 K CB -0.005 32.541 32.500 0.078 0.000 0.998 31 K HN 0.655 nan 8.250 nan 0.000 0.479 32 N N -0.308 118.448 118.700 0.093 0.000 2.395 32 N HA 0.261 4.998 4.740 -0.004 0.000 0.246 32 N C -0.400 175.182 175.510 0.120 0.000 1.246 32 N CA -0.109 53.003 53.050 0.104 0.000 0.879 32 N CB 0.407 38.938 38.487 0.072 0.000 1.098 32 N HN 0.574 nan 8.380 nan 0.000 0.444 33 L N 1.532 122.853 121.223 0.163 0.000 2.295 33 L HA 0.349 4.687 4.340 -0.004 0.000 0.285 33 L C -0.465 176.493 176.870 0.146 0.000 1.035 33 L CA -0.638 54.301 54.840 0.165 0.000 0.806 33 L CB 1.157 43.381 42.059 0.276 0.000 1.214 33 L HN 0.593 nan 8.230 nan 0.000 0.426 34 D N 5.536 126.007 120.400 0.118 0.000 2.304 34 D HA 0.299 4.936 4.640 -0.004 0.000 0.250 34 D C -1.864 174.542 176.300 0.177 0.000 1.107 34 D CA -1.420 52.654 54.000 0.123 0.000 0.885 34 D CB 1.531 42.382 40.800 0.086 0.000 1.192 34 D HN 0.411 nan 8.370 nan 0.000 0.436 35 P HA -0.144 nan 4.420 nan 0.000 0.218 35 P C 1.344 178.826 177.300 0.304 0.000 1.149 35 P CA 0.444 63.715 63.100 0.285 0.000 0.817 35 P CB 0.175 32.037 31.700 0.270 0.000 0.785 36 V N 0.177 120.228 119.914 0.229 0.000 2.453 36 V HA -0.186 3.932 4.120 -0.004 0.000 0.247 36 V C 2.474 178.692 176.094 0.208 0.000 1.048 36 V CA 1.602 64.011 62.300 0.182 0.000 1.049 36 V CB -0.978 30.937 31.823 0.153 0.000 0.672 36 V HN 0.146 nan 8.190 nan 0.000 0.457 37 E N 0.182 120.480 120.200 0.164 0.000 2.058 37 E HA -0.250 4.097 4.350 -0.004 0.000 0.194 37 E C 2.367 179.055 176.600 0.146 0.000 0.997 37 E CA 1.468 57.945 56.400 0.127 0.000 0.801 37 E CB -0.255 29.510 29.700 0.107 0.000 0.746 37 E HN 0.573 nan 8.360 nan 0.000 0.450 38 A N 0.921 123.882 122.820 0.235 0.000 1.859 38 A HA -0.211 4.106 4.320 -0.004 0.000 0.217 38 A C 2.531 180.218 177.584 0.172 0.000 1.198 38 A CA 1.931 54.153 52.037 0.309 0.000 0.629 38 A CB -0.951 18.251 19.000 0.337 0.000 0.830 38 A HN 0.156 nan 8.150 nan 0.000 0.446 39 V N -0.623 119.348 119.914 0.094 0.000 2.295 39 V HA -0.307 3.810 4.120 -0.004 0.000 0.246 39 V C 2.371 178.368 176.094 -0.160 0.000 1.049 39 V CA 2.582 64.842 62.300 -0.066 0.000 1.024 39 V CB -1.206 30.470 31.823 -0.246 0.000 0.648 39 V HN 0.737 nan 8.190 nan 0.000 0.447 40 H N -0.110 118.918 119.070 -0.070 0.000 2.293 40 H HA -0.157 4.396 4.556 -0.004 0.000 0.300 40 H C 2.367 177.603 175.328 -0.153 0.000 1.082 40 H CA 2.068 58.055 56.048 -0.102 0.000 1.308 40 H CB -0.100 29.601 29.762 -0.102 0.000 1.375 40 H HN 0.233 nan 8.280 nan 0.000 0.495 41 K N 0.437 120.757 120.400 -0.132 0.000 2.063 41 K HA -0.114 4.204 4.320 -0.004 0.000 0.208 41 K C 1.989 178.425 176.600 -0.273 0.000 1.048 41 K CA 1.026 57.070 56.287 -0.406 0.000 0.928 41 K CB -0.221 31.671 32.500 -1.012 0.000 0.713 41 K HN 0.169 nan 8.250 nan 0.000 0.442 42 L N -0.447 120.712 121.223 -0.106 0.000 2.056 42 L HA -0.135 4.202 4.340 -0.004 0.000 0.207 42 L C 2.395 179.268 176.870 0.005 0.000 1.078 42 L CA 1.196 56.023 54.840 -0.022 0.000 0.749 42 L CB -0.495 41.604 42.059 0.067 0.000 0.901 42 L HN 0.240 nan 8.230 nan 0.000 0.433 43 A N 0.141 122.948 122.820 -0.022 0.000 1.902 43 A HA -0.223 4.095 4.320 -0.004 0.000 0.217 43 A C 2.132 179.712 177.584 -0.008 0.000 1.181 43 A CA 1.697 53.723 52.037 -0.017 0.000 0.623 43 A CB -0.443 18.508 19.000 -0.082 0.000 0.818 43 A HN 0.486 nan 8.150 nan 0.000 0.443 44 E N -0.070 120.107 120.200 -0.038 0.000 2.153 44 E HA -0.108 4.239 4.350 -0.004 0.000 0.194 44 E C 1.673 178.262 176.600 -0.018 0.000 0.988 44 E CA 0.969 57.347 56.400 -0.037 0.000 0.811 44 E CB -0.274 29.379 29.700 -0.078 0.000 0.746 44 E HN 0.621 nan 8.360 nan 0.000 0.466 45 L N -0.663 120.552 121.223 -0.014 0.000 2.395 45 L HA 0.068 4.405 4.340 -0.004 0.000 0.218 45 L C 1.554 178.482 176.870 0.096 0.000 1.130 45 L CA 0.675 55.529 54.840 0.025 0.000 0.826 45 L CB 0.025 42.082 42.059 -0.003 0.000 0.941 45 L HN 0.401 nan 8.230 nan 0.000 0.451 46 G N -0.687 108.186 108.800 0.121 0.000 2.192 46 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.193 46 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.193 46 G C 0.411 175.477 174.900 0.277 0.000 0.999 46 G CA -0.165 45.044 45.100 0.182 0.000 0.659 46 G HN 0.430 nan 8.290 nan 0.000 0.503 47 A N -0.478 122.524 122.820 0.304 0.000 2.466 47 A HA 0.562 4.880 4.320 -0.004 0.000 0.238 47 A C 0.659 178.449 177.584 0.343 0.000 1.074 47 A CA 1.202 53.495 52.037 0.427 0.000 0.774 47 A CB 0.346 19.617 19.000 0.450 0.000 1.015 47 A HN 1.338 nan 8.150 nan 0.000 0.498 48 Y N 1.016 121.460 120.300 0.240 0.000 2.479 48 Y HA 0.440 4.987 4.550 -0.005 0.000 0.283 48 Y C 0.950 176.928 175.900 0.130 0.000 1.109 48 Y CA 0.890 59.082 58.100 0.154 0.000 1.239 48 Y CB 0.168 38.717 38.460 0.147 0.000 1.108 48 Y HN 0.846 nan 8.280 nan 0.000 0.548 49 G N 0.286 109.215 108.800 0.215 0.000 2.649 49 G HA2 0.466 4.424 3.960 -0.004 0.000 0.290 49 G HA3 0.466 4.424 3.960 -0.004 0.000 0.290 49 G C -2.240 172.823 174.900 0.270 0.000 1.426 49 G CA -0.651 44.529 45.100 0.132 0.000 0.794 49 G HN 0.136 nan 8.290 nan 0.000 0.483 50 I N 0.387 121.113 120.570 0.260 0.000 2.730 50 I HA 0.749 4.916 4.170 -0.004 0.000 0.298 50 I C 0.089 176.418 176.117 0.355 0.000 1.089 50 I CA -0.683 60.825 61.300 0.347 0.000 1.041 50 I CB 2.531 40.755 38.000 0.374 0.000 1.235 50 I HN 0.845 nan 8.210 nan 0.000 0.423 51 T N 2.731 117.495 114.554 0.350 0.000 2.926 51 T HA 0.819 5.166 4.350 -0.004 0.000 0.289 51 T C -0.795 174.153 174.700 0.413 0.000 1.054 51 T CA -0.560 61.678 62.100 0.228 0.000 1.015 51 T CB 1.974 70.917 68.868 0.125 0.000 1.167 51 T HN 0.568 nan 8.240 nan 0.000 0.526 52 F N -1.992 118.168 119.950 0.350 0.000 2.719 52 F HA 0.674 5.198 4.527 -0.004 0.000 0.309 52 F C -1.451 174.447 175.800 0.164 0.000 1.138 52 F CA -1.458 56.781 58.000 0.398 0.000 0.943 52 F CB 0.453 39.581 39.000 0.214 0.000 1.304 52 F HN 0.725 nan 8.300 nan 0.000 0.445 53 H N 1.379 120.694 119.070 0.408 0.000 2.467 53 H HA 0.253 4.807 4.556 -0.004 0.000 0.331 53 H C 0.510 176.035 175.328 0.330 0.000 1.120 53 H CA 0.158 56.295 56.048 0.149 0.000 1.270 53 H CB 1.132 30.904 29.762 0.016 0.000 1.466 53 H HN 0.693 nan 8.280 nan 0.000 0.504 54 D N 2.086 122.695 120.400 0.348 0.000 2.160 54 D HA -0.297 4.341 4.640 -0.004 0.000 0.189 54 D C 0.519 176.949 176.300 0.217 0.000 1.003 54 D CA 1.884 56.062 54.000 0.297 0.000 0.846 54 D CB -0.562 40.355 40.800 0.196 0.000 0.949 54 D HN 0.684 nan 8.370 nan 0.000 0.446 55 N N 0.358 119.166 118.700 0.180 0.000 2.571 55 N HA -0.051 4.686 4.740 -0.004 0.000 0.189 55 N C 0.718 176.319 175.510 0.151 0.000 1.154 55 N CA 0.568 53.706 53.050 0.148 0.000 0.907 55 N CB 0.123 38.703 38.487 0.156 0.000 0.977 55 N HN 0.255 nan 8.380 nan 0.000 0.449 56 D N 0.393 120.928 120.400 0.225 0.000 2.194 56 D HA -0.060 4.577 4.640 -0.004 0.000 0.204 56 D C 1.719 178.078 176.300 0.098 0.000 0.964 56 D CA 0.627 54.778 54.000 0.250 0.000 0.846 56 D CB 0.142 41.213 40.800 0.452 0.000 0.962 56 D HN 0.196 nan 8.370 nan 0.000 0.490 57 L N 0.090 121.296 121.223 -0.027 0.000 2.262 57 L HA 0.243 4.580 4.340 -0.004 0.000 0.197 57 L C 0.433 177.237 176.870 -0.110 0.000 1.073 57 L CA 0.742 55.444 54.840 -0.230 0.000 0.800 57 L CB 0.235 41.875 42.059 -0.699 0.000 0.987 57 L HN -0.186 nan 8.230 nan 0.000 0.470 58 I N 1.087 121.628 120.570 -0.049 0.000 2.328 58 I HA 0.296 4.463 4.170 -0.004 0.000 0.287 58 I C -2.170 173.979 176.117 0.053 0.000 1.012 58 I CA -2.020 59.278 61.300 -0.005 0.000 1.195 58 I CB 1.060 39.056 38.000 -0.007 0.000 1.350 58 I HN 0.004 nan 8.210 nan 0.000 0.464 59 P HA -0.029 nan 4.420 nan 0.000 0.268 59 P C 0.522 177.912 177.300 0.149 0.000 1.208 59 P CA -0.021 63.148 63.100 0.116 0.000 0.777 59 P CB 0.581 32.338 31.700 0.094 0.000 0.875 60 F N 1.681 121.667 119.950 0.061 0.000 2.161 60 F HA -0.218 4.307 4.527 -0.004 0.000 0.300 60 F C 1.664 177.497 175.800 0.056 0.000 1.089 60 F CA 1.933 59.977 58.000 0.073 0.000 1.282 60 F CB -0.151 38.916 39.000 0.113 0.000 1.010 60 F HN 0.275 nan 8.300 nan 0.000 0.485 61 D N 0.274 120.800 120.400 0.211 0.000 2.194 61 D HA 0.103 4.741 4.640 -0.004 0.000 0.204 61 D C 0.832 177.156 176.300 0.040 0.000 0.964 61 D CA 0.873 54.947 54.000 0.122 0.000 0.846 61 D CB -0.395 40.490 40.800 0.143 0.000 0.962 61 D HN 0.232 nan 8.370 nan 0.000 0.490 62 A N 0.803 123.644 122.820 0.035 0.000 2.615 62 A HA 0.137 4.454 4.320 -0.004 0.000 0.240 62 A C 0.971 178.548 177.584 -0.012 0.000 1.003 62 A CA 0.883 52.928 52.037 0.012 0.000 0.778 62 A CB -0.353 18.652 19.000 0.009 0.000 0.907 62 A HN 0.305 nan 8.150 nan 0.000 0.507 63 T N -0.294 114.257 114.554 -0.005 0.000 2.816 63 T HA 0.530 4.878 4.350 -0.004 0.000 0.282 63 T C 1.352 176.044 174.700 -0.014 0.000 0.993 63 T CA 0.606 62.699 62.100 -0.012 0.000 0.994 63 T CB 0.867 69.734 68.868 -0.002 0.000 1.025 63 T HN 1.154 nan 8.240 nan 0.000 0.529 64 E N 0.362 120.552 120.200 -0.016 0.000 2.153 64 E HA 0.035 4.383 4.350 -0.004 0.000 0.194 64 E C 2.424 179.024 176.600 -0.001 0.000 0.988 64 E CA 1.760 58.153 56.400 -0.012 0.000 0.811 64 E CB -1.242 28.451 29.700 -0.012 0.000 0.746 64 E HN 0.959 nan 8.360 nan 0.000 0.466 65 A N 0.929 123.751 122.820 0.002 0.000 1.873 65 A HA -0.177 4.140 4.320 -0.004 0.000 0.215 65 A C 2.212 179.802 177.584 0.009 0.000 1.186 65 A CA 1.718 53.759 52.037 0.007 0.000 0.616 65 A CB -0.294 18.711 19.000 0.008 0.000 0.823 65 A HN 0.568 nan 8.150 nan 0.000 0.442 66 E N -0.701 119.504 120.200 0.008 0.000 2.110 66 E HA -0.209 4.138 4.350 -0.004 0.000 0.193 66 E C 2.250 178.855 176.600 0.008 0.000 0.988 66 E CA 1.125 57.531 56.400 0.010 0.000 0.804 66 E CB -0.210 29.497 29.700 0.012 0.000 0.745 66 E HN 0.625 nan 8.360 nan 0.000 0.458 67 R N 1.182 121.683 120.500 0.002 0.000 2.097 67 R HA -0.215 4.123 4.340 -0.004 0.000 0.236 67 R C 1.986 178.290 176.300 0.007 0.000 1.135 67 R CA 1.743 57.842 56.100 -0.001 0.000 0.934 67 R CB -0.035 30.262 30.300 -0.005 0.000 0.846 67 R HN 0.025 nan 8.270 nan 0.000 0.431 68 E N 0.718 120.926 120.200 0.014 0.000 2.118 68 E HA -0.198 4.149 4.350 -0.004 0.000 0.195 68 E C 1.807 178.424 176.600 0.028 0.000 0.992 68 E CA 0.876 57.290 56.400 0.023 0.000 0.804 68 E CB -0.219 29.494 29.700 0.021 0.000 0.741 68 E HN 0.277 nan 8.360 nan 0.000 0.458 69 K N 0.963 121.377 120.400 0.024 0.000 1.984 69 K HA -0.061 4.257 4.320 -0.004 0.000 0.209 69 K C 2.310 178.933 176.600 0.038 0.000 1.046 69 K CA 0.737 57.041 56.287 0.029 0.000 0.934 69 K CB -0.481 32.034 32.500 0.025 0.000 0.717 69 K HN 0.114 nan 8.250 nan 0.000 0.438 70 I N 1.499 122.087 120.570 0.029 0.000 2.118 70 I HA -0.356 3.811 4.170 -0.004 0.000 0.241 70 I C 2.439 178.587 176.117 0.052 0.000 1.070 70 I CA 1.291 62.608 61.300 0.028 0.000 1.327 70 I CB -0.321 37.672 38.000 -0.010 0.000 1.034 70 I HN 0.129 nan 8.210 nan 0.000 0.405 71 L N 0.272 121.518 121.223 0.038 0.000 2.079 71 L HA -0.174 4.164 4.340 -0.004 0.000 0.210 71 L C 2.679 179.624 176.870 0.125 0.000 1.081 71 L CA 1.619 56.505 54.840 0.077 0.000 0.752 71 L CB -1.240 40.848 42.059 0.048 0.000 0.896 71 L HN 0.378 nan 8.230 nan 0.000 0.433 72 G N -0.289 108.562 108.800 0.085 0.000 2.421 72 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.216 72 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.216 72 G C 1.138 176.085 174.900 0.077 0.000 1.171 72 G CA 0.833 45.975 45.100 0.071 0.000 0.775 72 G HN 0.313 nan 8.290 nan 0.000 0.543 73 D N 0.098 120.552 120.400 0.090 0.000 2.117 73 D HA -0.092 4.545 4.640 -0.004 0.000 0.197 73 D C 1.995 178.358 176.300 0.105 0.000 0.987 73 D CA 0.492 54.546 54.000 0.089 0.000 0.829 73 D CB -0.391 40.465 40.800 0.094 0.000 0.961 73 D HN 0.294 nan 8.370 nan 0.000 0.460 74 F N 1.691 121.639 119.950 -0.005 0.000 2.102 74 F HA -0.148 4.376 4.527 -0.005 0.000 0.298 74 F C 1.898 177.693 175.800 -0.009 0.000 1.105 74 F CA 1.322 59.310 58.000 -0.020 0.000 1.239 74 F CB -0.284 38.670 39.000 -0.076 0.000 0.991 74 F HN -0.142 nan 8.300 nan 0.000 0.474 75 N N -0.445 118.300 118.700 0.076 0.000 2.244 75 N HA -0.201 4.536 4.740 -0.004 0.000 0.183 75 N C 1.717 177.195 175.510 -0.053 0.000 1.016 75 N CA 0.985 54.041 53.050 0.010 0.000 0.866 75 N CB -0.222 38.308 38.487 0.072 0.000 0.980 75 N HN 0.241 nan 8.380 nan 0.000 0.430 76 Q N 0.892 120.673 119.800 -0.032 0.000 2.050 76 Q HA 0.029 4.367 4.340 -0.004 0.000 0.202 76 Q C 1.924 177.886 176.000 -0.063 0.000 0.980 76 Q CA 1.838 57.625 55.803 -0.026 0.000 0.840 76 Q CB -0.546 28.198 28.738 0.010 0.000 0.898 76 Q HN 0.371 nan 8.270 nan 0.000 0.424 77 A N 0.243 122.995 122.820 -0.113 0.000 1.883 77 A HA -0.168 4.149 4.320 -0.004 0.000 0.217 77 A C 2.154 179.542 177.584 -0.328 0.000 1.186 77 A CA 1.621 53.530 52.037 -0.214 0.000 0.624 77 A CB -0.922 17.932 19.000 -0.243 0.000 0.822 77 A HN 0.451 nan 8.150 nan 0.000 0.444 78 L N -0.561 120.457 121.223 -0.341 0.000 1.970 78 L HA -0.251 4.086 4.340 -0.004 0.000 0.212 78 L C 3.200 179.970 176.870 -0.168 0.000 1.071 78 L CA 2.238 56.917 54.840 -0.269 0.000 0.751 78 L CB -1.023 40.901 42.059 -0.226 0.000 0.889 78 L HN 0.529 nan 8.230 nan 0.000 0.432 79 K N 0.279 120.609 120.400 -0.117 0.000 2.001 79 K HA -0.263 4.054 4.320 -0.004 0.000 0.214 79 K C 1.724 178.284 176.600 -0.066 0.000 1.050 79 K CA 2.259 58.504 56.287 -0.070 0.000 0.934 79 K CB -1.393 31.083 32.500 -0.040 0.000 0.718 79 K HN 0.411 nan 8.250 nan 0.000 0.443 80 D N 0.121 120.483 120.400 -0.063 0.000 2.149 80 D HA -0.139 4.499 4.640 -0.004 0.000 0.198 80 D C 2.207 178.469 176.300 -0.063 0.000 0.990 80 D CA 2.492 56.475 54.000 -0.028 0.000 0.839 80 D CB -0.495 40.341 40.800 0.060 0.000 0.948 80 D HN 0.723 nan 8.370 nan 0.000 0.460 81 T N -3.668 110.796 114.554 -0.149 0.000 3.010 81 T HA 0.292 4.639 4.350 -0.004 0.000 0.252 81 T C 1.784 176.418 174.700 -0.110 0.000 1.047 81 T CA 1.073 63.081 62.100 -0.153 0.000 1.140 81 T CB 0.356 69.061 68.868 -0.272 0.000 0.885 81 T HN 0.249 nan 8.240 nan 0.000 0.464 82 G N 1.334 110.064 108.800 -0.116 0.000 2.141 82 G HA2 -0.169 3.788 3.960 -0.004 0.000 0.231 82 G HA3 -0.169 3.788 3.960 -0.004 0.000 0.231 82 G C -0.061 174.752 174.900 -0.146 0.000 0.984 82 G CA 0.040 45.078 45.100 -0.104 0.000 0.660 82 G HN 0.637 nan 8.290 nan 0.000 0.525 83 L N 0.887 122.014 121.223 -0.160 0.000 2.416 83 L HA 0.339 4.677 4.340 -0.004 0.000 0.272 83 L C 0.925 177.684 176.870 -0.185 0.000 1.161 83 L CA -0.326 54.407 54.840 -0.178 0.000 0.845 83 L CB 0.548 42.536 42.059 -0.118 0.000 1.119 83 L HN 0.033 nan 8.230 nan 0.000 0.464 84 K N 2.365 122.599 120.400 -0.276 0.000 2.209 84 K HA 0.496 4.813 4.320 -0.004 0.000 0.238 84 K C -0.578 176.007 176.600 -0.026 0.000 1.028 84 K CA -0.665 55.513 56.287 -0.182 0.000 0.935 84 K CB 1.415 33.751 32.500 -0.274 0.000 1.162 84 K HN 0.241 nan 8.250 nan 0.000 0.485 85 V N 2.932 122.875 119.914 0.049 0.000 2.320 85 V HA 0.131 4.249 4.120 -0.004 0.000 0.268 85 V C -1.967 174.166 176.094 0.064 0.000 1.021 85 V CA -1.130 61.249 62.300 0.132 0.000 0.813 85 V CB 1.138 33.113 31.823 0.254 0.000 1.054 85 V HN 0.564 nan 8.190 nan 0.000 0.444 86 P HA 0.060 nan 4.420 nan 0.000 0.224 86 P C 0.312 177.606 177.300 -0.010 0.000 1.157 86 P CA 0.844 63.980 63.100 0.061 0.000 0.799 86 P CB 0.504 32.289 31.700 0.142 0.000 0.809 87 M N -0.507 119.042 119.600 -0.085 0.000 2.470 87 M HA 0.401 4.878 4.480 -0.004 0.000 0.285 87 M C -2.140 173.968 176.300 -0.320 0.000 1.213 87 M CA -0.962 54.198 55.300 -0.232 0.000 0.901 87 M CB 2.556 34.882 32.600 -0.457 0.000 1.718 87 M HN -0.412 nan 8.290 nan 0.000 0.469 88 V N 1.846 121.541 119.914 -0.365 0.000 2.876 88 V HA 0.843 4.960 4.120 -0.004 0.000 0.312 88 V C -0.462 175.261 176.094 -0.619 0.000 1.085 88 V CA -0.349 61.641 62.300 -0.516 0.000 0.945 88 V CB 2.339 33.941 31.823 -0.368 0.000 1.017 88 V HN 0.999 nan 8.190 nan 0.000 0.428 89 T N 1.565 115.769 114.554 -0.585 0.000 2.841 89 T HA 0.621 4.969 4.350 -0.004 0.000 0.296 89 T C -0.988 173.536 174.700 -0.295 0.000 1.166 89 T CA -0.242 61.484 62.100 -0.623 0.000 1.007 89 T CB 2.072 70.606 68.868 -0.558 0.000 1.253 89 T HN 0.735 nan 8.240 nan 0.000 0.511 90 T N 3.243 117.691 114.554 -0.175 0.000 2.829 90 T HA 0.448 4.796 4.350 -0.004 0.000 0.280 90 T C -0.328 174.385 174.700 0.021 0.000 0.999 90 T CA -0.777 61.317 62.100 -0.009 0.000 0.983 90 T CB 1.057 69.926 68.868 0.001 0.000 0.968 90 T HN 0.541 nan 8.240 nan 0.000 0.446 91 N N 3.090 121.745 118.700 -0.074 0.000 2.402 91 N HA 0.170 4.907 4.740 -0.004 0.000 0.252 91 N C -0.393 174.799 175.510 -0.530 0.000 1.118 91 N CA -0.303 52.465 53.050 -0.469 0.000 0.945 91 N CB 0.164 38.295 38.487 -0.593 0.000 1.147 91 N HN 0.596 nan 8.380 nan 0.000 0.495 92 L N 4.587 125.438 121.223 -0.622 0.000 3.209 92 L HA 0.271 4.608 4.340 -0.004 0.000 0.279 92 L C -0.010 176.481 176.870 -0.632 0.000 1.301 92 L CA -0.158 54.078 54.840 -1.006 0.000 1.004 92 L CB -0.268 41.260 42.059 -0.884 0.000 1.402 92 L HN 0.510 nan 8.230 nan 0.000 0.577 93 F N -5.715 114.087 119.950 -0.247 0.000 2.897 93 F HA 0.302 4.827 4.527 -0.005 0.000 0.364 93 F C 1.690 177.536 175.800 0.076 0.000 0.940 93 F CA -0.211 57.732 58.000 -0.096 0.000 1.106 93 F CB -0.228 38.642 39.000 -0.218 0.000 1.034 93 F HN -0.195 nan 8.300 nan 0.000 0.583 94 S N -0.389 115.194 115.700 -0.194 0.000 2.348 94 S HA -0.087 4.380 4.470 -0.004 0.000 0.219 94 S C 0.552 175.159 174.600 0.013 0.000 1.033 94 S CA 0.854 59.032 58.200 -0.035 0.000 0.974 94 S CB -0.601 62.495 63.200 -0.173 0.000 0.868 94 S HN 0.542 nan 8.310 nan 0.000 0.459 95 H N 2.656 121.673 119.070 -0.088 0.000 2.815 95 H HA 0.111 4.664 4.556 -0.004 0.000 0.350 95 H C -1.902 173.313 175.328 -0.188 0.000 1.080 95 H CA -1.191 54.693 56.048 -0.274 0.000 1.433 95 H CB 0.799 30.189 29.762 -0.619 0.000 1.432 95 H HN -0.055 nan 8.280 nan 0.000 0.592 96 P HA -0.223 nan 4.420 nan 0.000 0.218 96 P C 1.542 178.788 177.300 -0.090 0.000 1.146 96 P CA 0.832 63.798 63.100 -0.222 0.000 0.813 96 P CB 0.126 31.648 31.700 -0.297 0.000 0.778 97 V N -1.450 118.453 119.914 -0.018 0.000 2.594 97 V HA -0.187 3.930 4.120 -0.004 0.000 0.253 97 V C 1.265 177.240 176.094 -0.199 0.000 1.069 97 V CA 1.597 63.796 62.300 -0.168 0.000 1.082 97 V CB -1.034 30.596 31.823 -0.321 0.000 0.680 97 V HN -0.038 nan 8.190 nan 0.000 0.469 98 F N 1.078 121.099 119.950 0.118 0.000 2.664 98 F HA 0.198 4.722 4.527 -0.004 0.000 0.301 98 F C 1.999 177.814 175.800 0.026 0.000 1.126 98 F CA 0.033 58.074 58.000 0.069 0.000 1.373 98 F CB -0.793 38.234 39.000 0.045 0.000 1.042 98 F HN 0.270 nan 8.300 nan 0.000 0.535 99 K N -0.059 120.419 120.400 0.131 0.000 2.281 99 K HA -0.214 4.104 4.320 -0.004 0.000 0.203 99 K C 0.617 177.250 176.600 0.056 0.000 1.046 99 K CA 2.066 58.394 56.287 0.068 0.000 0.938 99 K CB -0.159 32.355 32.500 0.024 0.000 0.737 99 K HN 0.229 nan 8.250 nan 0.000 0.458 100 D N 0.060 120.508 120.400 0.081 0.000 2.479 100 D HA 0.215 4.852 4.640 -0.004 0.000 0.218 100 D C -0.033 176.314 176.300 0.079 0.000 1.177 100 D CA 0.658 54.696 54.000 0.063 0.000 0.830 100 D CB 0.982 41.823 40.800 0.069 0.000 1.014 100 D HN 0.490 nan 8.370 nan 0.000 0.503 101 G N -1.751 107.113 108.800 0.107 0.000 2.408 101 G HA2 0.238 4.196 3.960 -0.004 0.000 0.682 101 G HA3 0.238 4.196 3.960 -0.004 0.000 0.682 101 G C 0.493 175.516 174.900 0.205 0.000 1.303 101 G CA -0.376 44.775 45.100 0.085 0.000 0.966 101 G HN 0.291 nan 8.290 nan 0.000 0.560 102 G N -1.207 107.643 108.800 0.084 0.000 2.543 102 G HA2 0.447 4.405 3.960 -0.004 0.000 0.221 102 G HA3 0.447 4.405 3.960 -0.004 0.000 0.221 102 G C 1.389 176.450 174.900 0.268 0.000 1.902 102 G CA 1.047 46.201 45.100 0.091 0.000 0.838 102 G HN 0.532 nan 8.290 nan 0.000 0.650 103 F N 2.161 122.134 119.950 0.038 0.000 2.202 103 F HA -0.008 4.517 4.527 -0.004 0.000 0.301 103 F C 2.809 178.653 175.800 0.073 0.000 1.082 103 F CA 1.517 59.548 58.000 0.053 0.000 1.313 103 F CB -0.981 38.041 39.000 0.035 0.000 1.024 103 F HN 0.299 nan 8.300 nan 0.000 0.495 104 T N -4.066 110.650 114.554 0.270 0.000 3.174 104 T HA 0.207 4.555 4.350 -0.004 0.000 0.269 104 T C 0.625 175.440 174.700 0.192 0.000 1.017 104 T CA -0.099 62.131 62.100 0.216 0.000 0.899 104 T CB -0.303 68.728 68.868 0.272 0.000 1.077 104 T HN 0.005 nan 8.240 nan 0.000 0.552 105 S N 1.296 117.107 115.700 0.186 0.000 2.563 105 S HA 0.101 4.568 4.470 -0.004 0.000 0.284 105 S C 1.334 176.015 174.600 0.135 0.000 1.331 105 S CA -0.408 57.890 58.200 0.162 0.000 1.047 105 S CB 0.189 63.502 63.200 0.188 0.000 0.859 105 S HN 0.429 nan 8.310 nan 0.000 0.514 106 N N 2.345 121.112 118.700 0.113 0.000 2.188 106 N HA -0.055 4.683 4.740 -0.004 0.000 0.184 106 N C 0.258 175.817 175.510 0.081 0.000 1.018 106 N CA 0.700 53.805 53.050 0.092 0.000 0.858 106 N CB -0.339 38.197 38.487 0.081 0.000 0.989 106 N HN 0.691 nan 8.380 nan 0.000 0.426 107 D N 0.768 121.218 120.400 0.084 0.000 2.358 107 D HA -0.024 4.613 4.640 -0.004 0.000 0.258 107 D C 1.105 177.460 176.300 0.091 0.000 1.223 107 D CA -0.001 54.045 54.000 0.076 0.000 0.886 107 D CB 0.860 41.703 40.800 0.071 0.000 1.120 107 D HN 0.093 nan 8.370 nan 0.000 0.482 108 R N 2.308 122.853 120.500 0.075 0.000 2.081 108 R HA -0.172 4.165 4.340 -0.004 0.000 0.235 108 R C 2.208 178.563 176.300 0.092 0.000 1.131 108 R CA 1.843 57.989 56.100 0.077 0.000 0.960 108 R CB -0.022 30.312 30.300 0.055 0.000 0.856 108 R HN 0.498 nan 8.270 nan 0.000 0.436 109 S N -0.020 115.730 115.700 0.083 0.000 2.402 109 S HA -0.091 4.377 4.470 -0.004 0.000 0.229 109 S C 1.980 176.669 174.600 0.149 0.000 1.021 109 S CA 1.030 59.285 58.200 0.093 0.000 0.974 109 S CB -0.317 62.914 63.200 0.053 0.000 0.800 109 S HN 0.385 nan 8.310 nan 0.000 0.484 110 I N 1.384 122.049 120.570 0.158 0.000 2.353 110 I HA -0.096 4.071 4.170 -0.004 0.000 0.248 110 I C 3.037 179.347 176.117 0.323 0.000 1.119 110 I CA 0.937 62.384 61.300 0.245 0.000 1.417 110 I CB -0.326 37.783 38.000 0.181 0.000 1.078 110 I HN 0.249 nan 8.210 nan 0.000 0.421 111 R N 0.865 121.509 120.500 0.240 0.000 2.083 111 R HA -0.156 4.182 4.340 -0.004 0.000 0.237 111 R C 2.470 178.899 176.300 0.215 0.000 1.137 111 R CA 1.450 57.690 56.100 0.234 0.000 0.951 111 R CB -0.393 30.003 30.300 0.160 0.000 0.851 111 R HN 0.378 nan 8.270 nan 0.000 0.434 112 R N -0.242 120.364 120.500 0.177 0.000 2.081 112 R HA -0.144 4.193 4.340 -0.004 0.000 0.235 112 R C 2.188 178.612 176.300 0.205 0.000 1.131 112 R CA 1.534 57.722 56.100 0.147 0.000 0.960 112 R CB -0.494 29.877 30.300 0.118 0.000 0.856 112 R HN 0.175 nan 8.270 nan 0.000 0.436 113 F N 1.639 121.670 119.950 0.134 0.000 2.134 113 F HA -0.129 4.395 4.527 -0.004 0.000 0.299 113 F C 2.257 178.208 175.800 0.252 0.000 1.097 113 F CA 1.280 59.373 58.000 0.154 0.000 1.264 113 F CB -0.486 38.580 39.000 0.111 0.000 1.001 113 F HN -0.013 nan 8.300 nan 0.000 0.479 114 A N 0.166 123.092 122.820 0.178 0.000 1.933 114 A HA -0.148 4.169 4.320 -0.004 0.000 0.218 114 A C 2.109 179.795 177.584 0.169 0.000 1.175 114 A CA 1.700 53.831 52.037 0.156 0.000 0.628 114 A CB -1.200 17.993 19.000 0.321 0.000 0.814 114 A HN 0.478 nan 8.150 nan 0.000 0.444 115 L N -0.384 120.976 121.223 0.228 0.000 2.056 115 L HA 0.032 4.369 4.340 -0.004 0.000 0.207 115 L C 2.676 179.560 176.870 0.023 0.000 1.078 115 L CA 2.020 56.961 54.840 0.168 0.000 0.749 115 L CB -0.894 41.157 42.059 -0.014 0.000 0.901 115 L HN 0.333 nan 8.230 nan 0.000 0.433 116 A N -0.657 122.154 122.820 -0.016 0.000 1.902 116 A HA -0.268 4.050 4.320 -0.004 0.000 0.217 116 A C 2.443 180.028 177.584 0.000 0.000 1.181 116 A CA 1.954 53.973 52.037 -0.030 0.000 0.623 116 A CB -0.591 18.452 19.000 0.071 0.000 0.818 116 A HN 0.470 nan 8.150 nan 0.000 0.443 117 K N -0.420 119.911 120.400 -0.115 0.000 2.032 117 K HA -0.115 4.203 4.320 -0.004 0.000 0.209 117 K C 1.827 178.435 176.600 0.013 0.000 1.048 117 K CA 1.702 57.918 56.287 -0.118 0.000 0.927 117 K CB -0.281 32.040 32.500 -0.297 0.000 0.712 117 K HN 0.234 nan 8.250 nan 0.000 0.441 118 V N 1.577 121.517 119.914 0.043 0.000 2.295 118 V HA -0.252 3.865 4.120 -0.004 0.000 0.246 118 V C 2.257 178.341 176.094 -0.017 0.000 1.049 118 V CA 1.626 64.004 62.300 0.129 0.000 1.024 118 V CB -0.370 31.619 31.823 0.277 0.000 0.648 118 V HN 0.316 nan 8.190 nan 0.000 0.447 119 L N -0.802 120.325 121.223 -0.161 0.000 2.012 119 L HA -0.237 4.100 4.340 -0.004 0.000 0.210 119 L C 2.509 179.156 176.870 -0.372 0.000 1.073 119 L CA 2.038 56.623 54.840 -0.426 0.000 0.748 119 L CB -0.896 40.770 42.059 -0.656 0.000 0.891 119 L HN 0.401 nan 8.230 nan 0.000 0.431 120 H N -0.965 118.047 119.070 -0.097 0.000 2.352 120 H HA -0.175 4.378 4.556 -0.004 0.000 0.299 120 H C 2.173 177.519 175.328 0.031 0.000 1.097 120 H CA 1.739 57.774 56.048 -0.022 0.000 1.311 120 H CB -0.035 29.711 29.762 -0.025 0.000 1.377 120 H HN 0.238 nan 8.280 nan 0.000 0.504 121 N N 0.405 119.195 118.700 0.151 0.000 2.309 121 N HA -0.094 4.643 4.740 -0.004 0.000 0.182 121 N C 1.559 177.161 175.510 0.155 0.000 1.018 121 N CA 0.724 53.905 53.050 0.218 0.000 0.876 121 N CB -0.090 38.595 38.487 0.331 0.000 0.972 121 N HN 0.352 nan 8.380 nan 0.000 0.434 122 I N 0.173 120.671 120.570 -0.120 0.000 2.252 122 I HA -0.224 3.943 4.170 -0.004 0.000 0.245 122 I C 1.436 177.503 176.117 -0.084 0.000 1.102 122 I CA 0.960 62.093 61.300 -0.277 0.000 1.385 122 I CB -0.220 37.636 38.000 -0.239 0.000 1.064 122 I HN 0.069 nan 8.210 nan 0.000 0.414 123 D N 0.797 121.237 120.400 0.067 0.000 2.097 123 D HA -0.184 4.453 4.640 -0.004 0.000 0.195 123 D C 2.042 178.326 176.300 -0.027 0.000 0.989 123 D CA 1.208 55.230 54.000 0.037 0.000 0.827 123 D CB -0.340 40.573 40.800 0.188 0.000 0.966 123 D HN 0.190 nan 8.370 nan 0.000 0.456 124 L N 0.729 121.989 121.223 0.061 0.000 2.083 124 L HA -0.062 4.275 4.340 -0.004 0.000 0.209 124 L C 2.105 179.021 176.870 0.077 0.000 1.083 124 L CA 1.679 56.578 54.840 0.098 0.000 0.752 124 L CB -0.545 41.616 42.059 0.169 0.000 0.899 124 L HN -0.033 nan 8.230 nan 0.000 0.433 125 A N -0.325 122.533 122.820 0.063 0.000 1.877 125 A HA -0.134 4.184 4.320 -0.004 0.000 0.216 125 A C 2.467 180.014 177.584 -0.062 0.000 1.186 125 A CA 1.905 53.975 52.037 0.054 0.000 0.620 125 A CB -1.235 17.882 19.000 0.195 0.000 0.822 125 A HN 0.581 nan 8.150 nan 0.000 0.443 126 A N -0.592 122.074 122.820 -0.256 0.000 1.858 126 A HA -0.212 4.106 4.320 -0.004 0.000 0.216 126 A C 2.064 179.508 177.584 -0.233 0.000 1.190 126 A CA 1.797 53.564 52.037 -0.450 0.000 0.617 126 A CB -0.651 17.550 19.000 -1.332 0.000 0.827 126 A HN 0.621 nan 8.150 nan 0.000 0.443 127 E N -0.852 119.245 120.200 -0.170 0.000 2.118 127 E HA -0.178 4.169 4.350 -0.004 0.000 0.195 127 E C 1.824 178.435 176.600 0.018 0.000 0.992 127 E CA 1.316 57.690 56.400 -0.044 0.000 0.804 127 E CB -0.134 29.565 29.700 -0.003 0.000 0.741 127 E HN 0.558 nan 8.360 nan 0.000 0.458 128 M N -1.301 118.331 119.600 0.054 0.000 2.506 128 M HA 0.056 4.534 4.480 -0.004 0.000 0.260 128 M C 1.430 177.772 176.300 0.070 0.000 1.104 128 M CA 1.158 56.525 55.300 0.112 0.000 1.112 128 M CB 0.587 33.317 32.600 0.217 0.000 1.401 128 M HN 0.319 nan 8.290 nan 0.000 0.473 129 G N 0.906 109.720 108.800 0.024 0.000 2.131 129 G HA2 -0.143 3.814 3.960 -0.004 0.000 0.223 129 G HA3 -0.143 3.814 3.960 -0.004 0.000 0.223 129 G C 0.259 175.167 174.900 0.012 0.000 0.990 129 G CA 0.102 45.209 45.100 0.013 0.000 0.671 129 G HN 0.724 nan 8.290 nan 0.000 0.521 130 A N -0.080 122.746 122.820 0.010 0.000 2.445 130 A HA 0.602 4.919 4.320 -0.004 0.000 0.242 130 A C 1.272 178.860 177.584 0.007 0.000 1.075 130 A CA 0.927 52.966 52.037 0.003 0.000 0.777 130 A CB 0.327 19.322 19.000 -0.008 0.000 1.013 130 A HN 0.361 nan 8.150 nan 0.000 0.493 131 E N 0.537 120.741 120.200 0.008 0.000 2.340 131 E HA 0.055 4.402 4.350 -0.004 0.000 0.198 131 E C -0.187 176.429 176.600 0.027 0.000 0.961 131 E CA 0.770 57.174 56.400 0.007 0.000 0.905 131 E CB 0.234 29.928 29.700 -0.010 0.000 0.884 131 E HN 0.651 nan 8.360 nan 0.000 0.491 132 T N 1.040 115.608 114.554 0.024 0.000 2.863 132 T HA 0.457 4.804 4.350 -0.004 0.000 0.285 132 T C -1.154 173.568 174.700 0.036 0.000 1.009 132 T CA -0.547 61.577 62.100 0.040 0.000 0.989 132 T CB 1.432 70.282 68.868 -0.029 0.000 1.004 132 T HN -0.063 nan 8.240 nan 0.000 0.455 133 F N 3.298 123.227 119.950 -0.034 0.000 2.403 133 F HA 0.628 5.152 4.527 -0.004 0.000 0.355 133 F C -0.808 174.980 175.800 -0.020 0.000 1.119 133 F CA -0.737 57.241 58.000 -0.038 0.000 1.007 133 F CB 0.819 39.831 39.000 0.019 0.000 1.194 133 F HN 0.292 nan 8.300 nan 0.000 0.443 134 V N 6.978 126.570 119.914 -0.536 0.000 2.532 134 V HA 0.450 4.567 4.120 -0.004 0.000 0.295 134 V C -0.078 175.815 176.094 -0.335 0.000 1.041 134 V CA -0.692 61.427 62.300 -0.301 0.000 0.926 134 V CB 1.855 33.518 31.823 -0.267 0.000 0.992 134 V HN 0.694 nan 8.190 nan 0.000 0.457 135 M N 4.549 124.103 119.600 -0.077 0.000 2.093 135 M HA 0.326 4.804 4.480 -0.004 0.000 0.297 135 M C -1.570 174.783 176.300 0.089 0.000 0.938 135 M CA -0.156 55.138 55.300 -0.010 0.000 0.920 135 M CB 1.910 34.552 32.600 0.069 0.000 1.517 135 M HN 0.781 nan 8.290 nan 0.000 0.427 136 W N 3.590 124.825 121.300 -0.108 0.000 2.318 136 W HA 0.636 5.293 4.660 -0.005 0.000 0.315 136 W C -0.022 176.425 176.519 -0.121 0.000 1.033 136 W CA -0.948 56.341 57.345 -0.093 0.000 1.275 136 W CB 1.317 30.715 29.460 -0.104 0.000 1.250 136 W HN 0.750 nan 8.180 nan 0.000 0.421 137 G N 3.956 112.429 108.800 -0.546 0.000 3.458 137 G HA2 0.277 4.235 3.960 -0.004 0.000 0.256 137 G HA3 0.277 4.235 3.960 -0.004 0.000 0.256 137 G C 1.002 175.307 174.900 -0.992 0.000 0.938 137 G CA 0.046 44.768 45.100 -0.630 0.000 1.890 137 G HN 0.864 nan 8.290 nan 0.000 0.639 138 G N 1.160 108.884 108.800 -1.793 0.000 2.462 138 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.220 138 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.220 138 G C 1.677 176.102 174.900 -0.791 0.000 1.121 138 G CA 0.203 44.181 45.100 -1.870 0.000 0.758 138 G HN 0.452 nan 8.290 nan 0.000 0.559 139 R N 0.325 120.514 120.500 -0.520 0.000 2.397 139 R HA 0.119 4.456 4.340 -0.004 0.000 0.241 139 R C -0.317 175.840 176.300 -0.238 0.000 0.914 139 R CA -0.010 55.927 56.100 -0.272 0.000 1.071 139 R CB 0.482 30.716 30.300 -0.111 0.000 1.116 139 R HN 0.305 nan 8.270 nan 0.000 0.524 140 E N 1.517 121.543 120.200 -0.290 0.000 2.070 140 E HA 0.421 4.769 4.350 -0.004 0.000 0.282 140 E C 0.669 176.929 176.600 -0.566 0.000 1.104 140 E CA -0.083 56.191 56.400 -0.210 0.000 0.876 140 E CB 1.037 30.708 29.700 -0.048 0.000 1.055 140 E HN 0.348 nan 8.360 nan 0.000 0.401 141 G N 1.477 109.821 108.800 -0.760 0.000 2.441 141 G HA2 0.314 4.272 3.960 -0.004 0.000 0.222 141 G HA3 0.314 4.272 3.960 -0.004 0.000 0.222 141 G C -0.935 173.619 174.900 -0.577 0.000 1.254 141 G CA -0.011 44.349 45.100 -1.233 0.000 0.959 141 G HN 0.817 nan 8.290 nan 0.000 0.474 142 S N -1.799 113.648 115.700 -0.422 0.000 2.643 142 S HA 0.647 5.115 4.470 -0.004 0.000 0.266 142 S C -0.192 174.235 174.600 -0.289 0.000 1.130 142 S CA 0.293 58.346 58.200 -0.246 0.000 0.817 142 S CB 1.851 64.977 63.200 -0.122 0.000 1.107 142 S HN 0.605 nan 8.310 nan 0.000 0.471 143 E N -0.627 119.335 120.200 -0.397 0.000 2.340 143 E HA 0.348 4.696 4.350 -0.004 0.000 0.198 143 E C -0.933 175.194 176.600 -0.789 0.000 0.961 143 E CA 0.701 56.695 56.400 -0.677 0.000 0.905 143 E CB 0.156 29.244 29.700 -1.020 0.000 0.884 143 E HN 0.592 nan 8.360 nan 0.000 0.491 144 Y N -0.081 120.208 120.300 -0.018 0.000 2.446 144 Y HA 0.309 4.857 4.550 -0.004 0.000 0.345 144 Y C 0.607 176.514 175.900 0.012 0.000 0.984 144 Y CA -1.304 56.796 58.100 -0.001 0.000 1.058 144 Y CB 1.304 39.766 38.460 0.003 0.000 1.220 144 Y HN -0.219 nan 8.280 nan 0.000 0.455 145 D N 1.672 122.164 120.400 0.153 0.000 2.269 145 D HA -0.044 4.593 4.640 -0.004 0.000 0.208 145 D C 1.916 178.284 176.300 0.113 0.000 0.963 145 D CA 1.260 55.325 54.000 0.109 0.000 0.864 145 D CB -0.102 40.749 40.800 0.084 0.000 0.936 145 D HN 0.938 nan 8.370 nan 0.000 0.505 146 G N -0.100 108.773 108.800 0.121 0.000 2.880 146 G HA2 -0.081 3.876 3.960 -0.004 0.000 0.209 146 G HA3 -0.081 3.876 3.960 -0.004 0.000 0.209 146 G C 1.658 176.617 174.900 0.099 0.000 1.157 146 G CA 0.017 45.172 45.100 0.093 0.000 0.779 146 G HN 0.122 nan 8.290 nan 0.000 0.539 147 S N -0.026 115.752 115.700 0.131 0.000 2.399 147 S HA 0.058 4.525 4.470 -0.004 0.000 0.231 147 S C 1.025 175.696 174.600 0.119 0.000 1.022 147 S CA 0.890 59.169 58.200 0.131 0.000 0.983 147 S CB 0.064 63.359 63.200 0.159 0.000 0.803 147 S HN 0.190 nan 8.310 nan 0.000 0.480 148 K N 1.231 121.710 120.400 0.132 0.000 2.395 148 K HA 0.302 4.620 4.320 -0.004 0.000 0.247 148 K C -1.325 175.333 176.600 0.097 0.000 0.973 148 K CA -0.676 55.694 56.287 0.139 0.000 0.828 148 K CB 1.288 33.936 32.500 0.248 0.000 1.272 148 K HN -0.057 nan 8.250 nan 0.000 0.439 149 D N 2.772 123.211 120.400 0.065 0.000 2.359 149 D HA 0.156 4.793 4.640 -0.004 0.000 0.230 149 D C 0.927 177.224 176.300 -0.005 0.000 1.118 149 D CA -0.255 53.764 54.000 0.031 0.000 0.844 149 D CB 0.756 41.569 40.800 0.023 0.000 1.059 149 D HN 0.393 nan 8.370 nan 0.000 0.493 150 L N 3.322 124.538 121.223 -0.013 0.000 2.083 150 L HA -0.124 4.213 4.340 -0.004 0.000 0.209 150 L C 2.480 179.271 176.870 -0.132 0.000 1.083 150 L CA 1.288 56.074 54.840 -0.091 0.000 0.752 150 L CB -0.352 41.699 42.059 -0.014 0.000 0.899 150 L HN 0.458 nan 8.230 nan 0.000 0.433 151 A N 0.130 122.912 122.820 -0.063 0.000 1.873 151 A HA -0.102 4.215 4.320 -0.004 0.000 0.215 151 A C 2.557 180.110 177.584 -0.053 0.000 1.186 151 A CA 1.561 53.570 52.037 -0.046 0.000 0.616 151 A CB -0.718 18.271 19.000 -0.017 0.000 0.823 151 A HN 0.363 nan 8.150 nan 0.000 0.442 152 A N -0.080 122.715 122.820 -0.042 0.000 1.933 152 A HA 0.150 4.467 4.320 -0.004 0.000 0.218 152 A C 2.484 180.037 177.584 -0.052 0.000 1.175 152 A CA 2.087 54.107 52.037 -0.028 0.000 0.628 152 A CB -0.988 18.009 19.000 -0.004 0.000 0.814 152 A HN 1.043 nan 8.150 nan 0.000 0.444 153 A N -0.183 122.561 122.820 -0.128 0.000 1.883 153 A HA -0.079 4.238 4.320 -0.004 0.000 0.217 153 A C 2.162 179.605 177.584 -0.236 0.000 1.186 153 A CA 1.597 53.495 52.037 -0.231 0.000 0.624 153 A CB -0.620 18.063 19.000 -0.528 0.000 0.822 153 A HN 0.479 nan 8.150 nan 0.000 0.444 154 L N -0.589 120.494 121.223 -0.232 0.000 2.093 154 L HA -0.157 4.181 4.340 -0.004 0.000 0.208 154 L C 2.029 178.948 176.870 0.081 0.000 1.085 154 L CA 1.200 56.002 54.840 -0.063 0.000 0.755 154 L CB -0.588 41.447 42.059 -0.041 0.000 0.904 154 L HN 0.310 nan 8.230 nan 0.000 0.435 155 D N -0.139 120.279 120.400 0.030 0.000 2.117 155 D HA -0.134 4.504 4.640 -0.004 0.000 0.197 155 D C 2.368 178.695 176.300 0.046 0.000 0.987 155 D CA 0.909 54.933 54.000 0.040 0.000 0.829 155 D CB -0.118 40.689 40.800 0.011 0.000 0.961 155 D HN 0.148 nan 8.370 nan 0.000 0.460 156 R N 0.165 120.684 120.500 0.032 0.000 2.092 156 R HA -0.047 4.291 4.340 -0.004 0.000 0.231 156 R C 2.223 178.559 176.300 0.061 0.000 1.119 156 R CA 0.489 56.610 56.100 0.035 0.000 0.970 156 R CB -0.787 29.543 30.300 0.049 0.000 0.864 156 R HN 0.268 nan 8.270 nan 0.000 0.440 157 M N 0.751 120.421 119.600 0.117 0.000 2.086 157 M HA -0.146 4.331 4.480 -0.004 0.000 0.261 157 M C 2.364 178.872 176.300 0.346 0.000 1.067 157 M CA 1.705 57.129 55.300 0.207 0.000 1.116 157 M CB -0.225 32.396 32.600 0.035 0.000 1.348 157 M HN -0.035 nan 8.290 nan 0.000 0.407 158 R N -0.110 120.635 120.500 0.409 0.000 2.096 158 R HA -0.248 4.089 4.340 -0.004 0.000 0.240 158 R C 2.242 178.590 176.300 0.079 0.000 1.139 158 R CA 2.309 58.562 56.100 0.254 0.000 0.952 158 R CB -0.586 29.753 30.300 0.066 0.000 0.854 158 R HN 0.664 nan 8.270 nan 0.000 0.436 159 E N -0.960 119.249 120.200 0.015 0.000 2.085 159 E HA -0.177 4.171 4.350 -0.004 0.000 0.194 159 E C 1.797 178.288 176.600 -0.181 0.000 0.994 159 E CA 1.541 57.903 56.400 -0.063 0.000 0.801 159 E CB -0.337 29.326 29.700 -0.062 0.000 0.743 159 E HN 0.568 nan 8.360 nan 0.000 0.453 160 G N 0.376 108.950 108.800 -0.375 0.000 2.404 160 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.215 160 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.215 160 G C 1.657 176.256 174.900 -0.502 0.000 1.174 160 G CA 0.970 45.509 45.100 -0.935 0.000 0.780 160 G HN 0.240 nan 8.290 nan 0.000 0.537 161 V N 1.172 121.040 119.914 -0.078 0.000 2.307 161 V HA -0.136 3.981 4.120 -0.004 0.000 0.245 161 V C 2.530 178.689 176.094 0.108 0.000 1.045 161 V CA 2.121 64.532 62.300 0.186 0.000 1.024 161 V CB -0.410 31.640 31.823 0.379 0.000 0.651 161 V HN 0.223 nan 8.190 nan 0.000 0.449 162 D N -0.106 120.337 120.400 0.072 0.000 2.144 162 D HA -0.112 4.526 4.640 -0.004 0.000 0.200 162 D C 2.324 178.662 176.300 0.064 0.000 0.978 162 D CA 1.689 55.769 54.000 0.133 0.000 0.833 162 D CB -0.198 40.675 40.800 0.122 0.000 0.961 162 D HN 0.411 nan 8.370 nan 0.000 0.470 163 T N 0.406 114.945 114.554 -0.025 0.000 2.777 163 T HA -0.097 4.250 4.350 -0.004 0.000 0.266 163 T C 1.997 176.673 174.700 -0.041 0.000 1.040 163 T CA 1.419 63.486 62.100 -0.055 0.000 1.141 163 T CB -0.268 68.534 68.868 -0.111 0.000 0.868 163 T HN 0.167 nan 8.240 nan 0.000 0.444 164 A N 1.575 124.380 122.820 -0.025 0.000 1.883 164 A HA 0.088 4.406 4.320 -0.004 0.000 0.217 164 A C 2.643 180.251 177.584 0.040 0.000 1.186 164 A CA 1.965 54.018 52.037 0.028 0.000 0.624 164 A CB -1.144 17.916 19.000 0.100 0.000 0.822 164 A HN 0.516 nan 8.150 nan 0.000 0.444 165 A N -0.639 122.193 122.820 0.021 0.000 1.898 165 A HA 0.173 4.490 4.320 -0.004 0.000 0.216 165 A C 2.426 179.862 177.584 -0.247 0.000 1.181 165 A CA 1.840 53.858 52.037 -0.032 0.000 0.620 165 A CB -1.379 17.669 19.000 0.080 0.000 0.819 165 A HN 0.737 nan 8.150 nan 0.000 0.442 166 G N -1.579 106.957 108.800 -0.439 0.000 2.418 166 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.217 166 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.217 166 G C 1.556 176.323 174.900 -0.222 0.000 1.158 166 G CA 1.295 46.070 45.100 -0.541 0.000 0.771 166 G HN 0.586 nan 8.290 nan 0.000 0.545 167 Y N 1.194 121.362 120.300 -0.221 0.000 2.181 167 Y HA -0.087 4.461 4.550 -0.004 0.000 0.288 167 Y C 2.567 178.342 175.900 -0.208 0.000 1.146 167 Y CA 1.386 59.374 58.100 -0.187 0.000 1.164 167 Y CB -0.190 38.180 38.460 -0.150 0.000 0.982 167 Y HN 0.191 nan 8.280 nan 0.000 0.515 168 I N 0.185 120.633 120.570 -0.203 0.000 2.127 168 I HA -0.363 3.804 4.170 -0.004 0.000 0.241 168 I C 2.447 178.385 176.117 -0.299 0.000 1.075 168 I CA 1.779 62.950 61.300 -0.215 0.000 1.334 168 I CB -0.406 37.584 38.000 -0.018 0.000 1.040 168 I HN 0.172 nan 8.210 nan 0.000 0.405 169 K N 0.491 120.755 120.400 -0.226 0.000 2.009 169 K HA -0.225 4.093 4.320 -0.004 0.000 0.210 169 K C 1.815 178.272 176.600 -0.238 0.000 1.049 169 K CA 1.937 58.110 56.287 -0.189 0.000 0.929 169 K CB -0.280 32.123 32.500 -0.163 0.000 0.714 169 K HN 0.255 nan 8.250 nan 0.000 0.440 170 D N 0.600 120.833 120.400 -0.278 0.000 2.158 170 D HA -0.147 4.490 4.640 -0.004 0.000 0.197 170 D C 1.635 177.703 176.300 -0.386 0.000 0.995 170 D CA 1.211 55.044 54.000 -0.278 0.000 0.846 170 D CB 0.046 40.702 40.800 -0.241 0.000 0.941 170 D HN 0.102 nan 8.370 nan 0.000 0.456 171 K N -0.565 119.460 120.400 -0.626 0.000 2.400 171 K HA 0.137 4.454 4.320 -0.004 0.000 0.194 171 K C 1.193 177.428 176.600 -0.609 0.000 1.033 171 K CA 0.623 56.433 56.287 -0.795 0.000 1.021 171 K CB 0.469 31.994 32.500 -1.625 0.000 0.808 171 K HN 0.169 nan 8.250 nan 0.000 0.505 172 G N 2.144 110.689 108.800 -0.425 0.000 2.246 172 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.273 172 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.273 172 G C -0.427 174.399 174.900 -0.123 0.000 1.055 172 G CA -0.035 44.934 45.100 -0.220 0.000 0.851 172 G HN 0.114 nan 8.290 nan 0.000 0.500 173 Y N -0.420 119.802 120.300 -0.130 0.000 2.326 173 Y HA 0.381 4.929 4.550 -0.004 0.000 0.333 173 Y C 0.992 176.853 175.900 -0.065 0.000 1.240 173 Y CA -1.356 56.686 58.100 -0.096 0.000 1.365 173 Y CB 0.757 39.151 38.460 -0.109 0.000 1.289 173 Y HN 0.264 nan 8.280 nan 0.000 0.548 174 N N 2.746 121.528 118.700 0.135 0.000 3.229 174 N HA 0.332 5.070 4.740 -0.004 0.000 0.275 174 N C -1.749 173.788 175.510 0.045 0.000 1.225 174 N CA 0.097 53.180 53.050 0.054 0.000 1.119 174 N CB -0.477 38.029 38.487 0.030 0.000 1.392 174 N HN 0.555 nan 8.380 nan 0.000 0.520 175 L N 1.176 122.437 121.223 0.063 0.000 2.434 175 L HA 0.560 4.897 4.340 -0.004 0.000 0.260 175 L C -0.224 176.698 176.870 0.087 0.000 0.983 175 L CA -0.945 53.938 54.840 0.072 0.000 0.820 175 L CB 2.468 44.585 42.059 0.096 0.000 1.361 175 L HN 0.260 nan 8.230 nan 0.000 0.410 176 R N 1.763 122.330 120.500 0.112 0.000 2.740 176 R HA 0.671 5.008 4.340 -0.004 0.000 0.282 176 R C -1.047 175.438 176.300 0.308 0.000 0.969 176 R CA -0.780 55.437 56.100 0.194 0.000 0.918 176 R CB 2.604 32.950 30.300 0.077 0.000 1.175 176 R HN 0.451 nan 8.270 nan 0.000 0.464 177 I N 1.670 122.459 120.570 0.364 0.000 2.396 177 I HA 0.403 4.571 4.170 -0.004 0.000 0.292 177 I C -0.106 176.208 176.117 0.327 0.000 0.999 177 I CA -0.309 61.204 61.300 0.355 0.000 1.310 177 I CB 1.764 39.956 38.000 0.320 0.000 1.404 177 I HN 0.583 nan 8.210 nan 0.000 0.496 178 A N 7.578 130.543 122.820 0.242 0.000 2.356 178 A HA 0.755 5.072 4.320 -0.004 0.000 0.310 178 A C -0.820 176.839 177.584 0.124 0.000 1.075 178 A CA -0.568 51.566 52.037 0.161 0.000 0.746 178 A CB 0.947 20.069 19.000 0.204 0.000 1.221 178 A HN 0.647 nan 8.150 nan 0.000 0.443 179 L N 1.695 122.988 121.223 0.116 0.000 2.307 179 L HA 0.490 4.827 4.340 -0.004 0.000 0.282 179 L C 0.439 177.394 176.870 0.142 0.000 1.051 179 L CA -0.336 54.586 54.840 0.135 0.000 0.804 179 L CB 1.454 43.605 42.059 0.153 0.000 1.197 179 L HN 0.822 nan 8.230 nan 0.000 0.431 180 E N 4.824 125.135 120.200 0.186 0.000 2.113 180 E HA 0.377 4.724 4.350 -0.004 0.000 0.273 180 E C -2.476 174.317 176.600 0.322 0.000 0.924 180 E CA -1.929 54.607 56.400 0.227 0.000 0.764 180 E CB 1.732 31.553 29.700 0.203 0.000 1.104 180 E HN 0.283 nan 8.360 nan 0.000 0.406 181 P HA 0.241 nan 4.420 nan 0.000 0.278 181 P C -1.363 176.111 177.300 0.291 0.000 1.238 181 P CA -0.355 62.886 63.100 0.235 0.000 0.794 181 P CB 0.796 32.608 31.700 0.188 0.000 0.955 182 K N 2.973 123.476 120.400 0.171 0.000 2.570 182 K HA 0.257 4.575 4.320 -0.004 0.000 0.256 182 K C -2.428 174.146 176.600 -0.042 0.000 0.939 182 K CA -1.658 54.617 56.287 -0.019 0.000 0.833 182 K CB 2.160 34.552 32.500 -0.180 0.000 1.318 182 K HN 0.103 nan 8.250 nan 0.000 0.433 183 P HA -0.084 nan 4.420 nan 0.000 0.221 183 P C -0.586 176.649 177.300 -0.108 0.000 1.155 183 P CA 0.887 63.934 63.100 -0.087 0.000 0.812 183 P CB 0.100 31.765 31.700 -0.060 0.000 0.801 184 N N -1.411 117.224 118.700 -0.108 0.000 3.116 184 N HA 0.082 4.819 4.740 -0.004 0.000 0.244 184 N C -1.365 174.094 175.510 -0.084 0.000 1.485 184 N CA -0.526 52.460 53.050 -0.106 0.000 0.884 184 N CB 1.310 39.743 38.487 -0.090 0.000 1.415 184 N HN -0.103 nan 8.380 nan 0.000 0.524 185 E N 0.005 120.165 120.200 -0.067 0.000 7.319 185 E HA -0.093 4.255 4.350 -0.004 0.000 0.251 185 E C -2.108 174.505 176.600 0.022 0.000 0.944 185 E CA -0.080 56.303 56.400 -0.028 0.000 1.530 185 E CB 0.169 29.863 29.700 -0.010 0.000 0.918 185 E HN 0.589 nan 8.360 nan 0.000 0.271 186 P HA -0.012 nan 4.420 nan 0.000 0.235 186 P C 0.218 177.464 177.300 -0.090 0.000 1.177 186 P CA 0.426 63.502 63.100 -0.040 0.000 0.785 186 P CB 0.310 31.997 31.700 -0.021 0.000 0.885 187 R N 0.090 120.506 120.500 -0.140 0.000 2.560 187 R HA 0.340 4.677 4.340 -0.004 0.000 0.270 187 R C 1.973 178.169 176.300 -0.173 0.000 1.074 187 R CA 0.108 56.098 56.100 -0.184 0.000 1.140 187 R CB -0.968 29.177 30.300 -0.258 0.000 1.073 187 R HN 0.009 nan 8.270 nan 0.000 0.527 188 G N 0.729 109.409 108.800 -0.199 0.000 2.418 188 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.217 188 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.217 188 G C -0.148 174.652 174.900 -0.167 0.000 1.158 188 G CA 0.751 45.743 45.100 -0.181 0.000 0.771 188 G HN 0.479 nan 8.290 nan 0.000 0.545 189 D N -0.340 119.935 120.400 -0.209 0.000 2.696 189 D HA 0.426 5.064 4.640 -0.004 0.000 0.251 189 D C -0.693 175.408 176.300 -0.331 0.000 1.188 189 D CA -0.321 53.551 54.000 -0.213 0.000 0.876 189 D CB 2.292 42.989 40.800 -0.171 0.000 1.334 189 D HN 0.033 nan 8.370 nan 0.000 0.540 190 I N 1.910 122.306 120.570 -0.290 0.000 2.437 190 I HA 0.280 4.447 4.170 -0.004 0.000 0.298 190 I C 0.110 176.045 176.117 -0.302 0.000 0.984 190 I CA -0.753 60.332 61.300 -0.358 0.000 1.214 190 I CB 0.895 38.758 38.000 -0.229 0.000 1.365 190 I HN 0.113 nan 8.210 nan 0.000 0.469 191 F N 5.154 125.020 119.950 -0.142 0.000 2.459 191 F HA 0.257 4.781 4.527 -0.004 0.000 0.346 191 F C 0.801 176.505 175.800 -0.160 0.000 1.128 191 F CA -0.675 57.238 58.000 -0.145 0.000 1.268 191 F CB 0.062 38.978 39.000 -0.140 0.000 1.161 191 F HN 0.259 nan 8.300 nan 0.000 0.583 192 L N 2.162 123.418 121.223 0.054 0.000 3.632 192 L HA -0.190 4.147 4.340 -0.004 0.000 0.510 192 L C -1.757 175.096 176.870 -0.029 0.000 1.299 192 L CA -0.363 54.486 54.840 0.015 0.000 0.829 192 L CB -1.259 40.781 42.059 -0.032 0.000 1.559 192 L HN 0.493 nan 8.230 nan 0.000 0.857 193 P HA -0.061 nan 4.420 nan 0.000 0.229 193 P C 0.740 178.022 177.300 -0.029 0.000 1.160 193 P CA 1.639 64.655 63.100 -0.139 0.000 0.777 193 P CB 0.317 31.870 31.700 -0.245 0.000 0.814 194 T N -5.210 109.389 114.554 0.075 0.000 2.838 194 T HA 0.348 4.696 4.350 -0.004 0.000 0.292 194 T C 1.085 175.923 174.700 0.230 0.000 1.113 194 T CA -0.665 61.553 62.100 0.196 0.000 1.008 194 T CB 1.306 70.327 68.868 0.255 0.000 1.259 194 T HN -0.292 nan 8.240 nan 0.000 0.520 195 V N 1.398 121.428 119.914 0.194 0.000 2.282 195 V HA -0.052 4.066 4.120 -0.004 0.000 0.249 195 V C 2.937 179.118 176.094 0.145 0.000 1.057 195 V CA 2.788 65.180 62.300 0.153 0.000 1.032 195 V CB -1.503 30.389 31.823 0.115 0.000 0.645 195 V HN 1.103 nan 8.190 nan 0.000 0.447 196 G N -0.941 107.939 108.800 0.133 0.000 2.491 196 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.218 196 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.218 196 G C 1.279 176.201 174.900 0.036 0.000 1.180 196 G CA 1.492 46.624 45.100 0.053 0.000 0.774 196 G HN 0.654 nan 8.290 nan 0.000 0.562 197 H N 0.157 119.280 119.070 0.088 0.000 2.353 197 H HA 0.059 4.612 4.556 -0.004 0.000 0.300 197 H C 2.803 178.207 175.328 0.126 0.000 1.090 197 H CA 1.192 57.298 56.048 0.097 0.000 1.327 197 H CB -0.556 29.256 29.762 0.083 0.000 1.383 197 H HN 0.369 nan 8.280 nan 0.000 0.508 198 G N 0.543 109.491 108.800 0.247 0.000 2.433 198 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.216 198 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.216 198 G C 1.687 176.714 174.900 0.213 0.000 1.186 198 G CA 0.761 45.988 45.100 0.213 0.000 0.779 198 G HN 0.277 nan 8.290 nan 0.000 0.543 199 L N 0.729 122.037 121.223 0.142 0.000 2.013 199 L HA -0.170 4.167 4.340 -0.004 0.000 0.212 199 L C 3.464 180.392 176.870 0.097 0.000 1.073 199 L CA 1.304 56.201 54.840 0.096 0.000 0.753 199 L CB -0.485 41.621 42.059 0.079 0.000 0.890 199 L HN 0.333 nan 8.230 nan 0.000 0.432 200 A N -0.205 122.678 122.820 0.106 0.000 1.883 200 A HA -0.294 4.023 4.320 -0.004 0.000 0.217 200 A C 2.174 179.836 177.584 0.129 0.000 1.186 200 A CA 1.822 53.911 52.037 0.088 0.000 0.624 200 A CB -0.954 18.079 19.000 0.055 0.000 0.822 200 A HN 0.432 nan 8.150 nan 0.000 0.444 201 F N 0.705 120.681 119.950 0.043 0.000 2.126 201 F HA -0.193 4.332 4.527 -0.003 0.000 0.299 201 F C 1.912 177.731 175.800 0.031 0.000 1.096 201 F CA 1.818 59.843 58.000 0.043 0.000 1.255 201 F CB -0.316 38.725 39.000 0.068 0.000 0.997 201 F HN 0.188 nan 8.300 nan 0.000 0.479 202 I N 0.547 121.130 120.570 0.022 0.000 2.194 202 I HA -0.313 3.855 4.170 -0.004 0.000 0.246 202 I C 2.059 178.085 176.117 -0.152 0.000 1.093 202 I CA 1.434 62.676 61.300 -0.096 0.000 1.355 202 I CB -0.556 37.445 38.000 0.002 0.000 1.046 202 I HN 0.138 nan 8.210 nan 0.000 0.413 203 E N 0.366 120.508 120.200 -0.096 0.000 2.409 203 E HA -0.167 4.180 4.350 -0.004 0.000 0.198 203 E C 1.755 178.280 176.600 -0.124 0.000 1.024 203 E CA 0.729 57.077 56.400 -0.087 0.000 0.861 203 E CB -0.170 29.505 29.700 -0.042 0.000 0.788 203 E HN 0.553 nan 8.360 nan 0.000 0.521 204 Q N -0.316 119.367 119.800 -0.195 0.000 2.319 204 Q HA 0.205 4.542 4.340 -0.004 0.000 0.202 204 Q C 0.714 176.560 176.000 -0.255 0.000 0.896 204 Q CA -0.036 55.647 55.803 -0.200 0.000 0.942 204 Q CB 0.598 29.228 28.738 -0.180 0.000 1.083 204 Q HN 0.279 nan 8.270 nan 0.000 0.510 205 L N 0.913 121.957 121.223 -0.299 0.000 2.395 205 L HA 0.134 4.471 4.340 -0.004 0.000 0.269 205 L C 1.806 178.559 176.870 -0.196 0.000 1.133 205 L CA -0.108 54.576 54.840 -0.259 0.000 0.812 205 L CB 0.779 42.690 42.059 -0.246 0.000 1.125 205 L HN 0.121 nan 8.230 nan 0.000 0.452 206 E N 1.132 121.203 120.200 -0.216 0.000 2.046 206 E HA -0.138 4.209 4.350 -0.004 0.000 0.190 206 E C 0.661 176.958 176.600 -0.506 0.000 0.982 206 E CA 0.863 57.048 56.400 -0.358 0.000 0.800 206 E CB 0.272 29.714 29.700 -0.431 0.000 0.756 206 E HN 0.589 nan 8.360 nan 0.000 0.449 207 H N -0.672 118.375 119.070 -0.038 0.000 2.550 207 H HA 0.179 4.732 4.556 -0.005 0.000 0.304 207 H C 1.296 176.626 175.328 0.004 0.000 1.086 207 H CA 0.424 56.467 56.048 -0.010 0.000 1.089 207 H CB 0.534 30.300 29.762 0.007 0.000 1.528 207 H HN 0.278 nan 8.280 nan 0.000 0.539 208 G N 1.530 110.338 108.800 0.014 0.000 2.475 208 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.220 208 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.220 208 G C 1.539 176.476 174.900 0.062 0.000 1.125 208 G CA 0.956 46.060 45.100 0.007 0.000 0.755 208 G HN 0.530 nan 8.290 nan 0.000 0.565 209 D N 1.380 121.828 120.400 0.079 0.000 2.228 209 D HA -0.187 4.450 4.640 -0.004 0.000 0.203 209 D C 2.210 178.626 176.300 0.195 0.000 0.988 209 D CA 1.345 55.412 54.000 0.112 0.000 0.864 209 D CB -0.388 40.459 40.800 0.078 0.000 0.928 209 D HN 0.631 nan 8.370 nan 0.000 0.469 210 I N -2.116 118.583 120.570 0.215 0.000 3.974 210 I HA 0.264 4.432 4.170 -0.004 0.000 0.334 210 I C -0.489 175.871 176.117 0.406 0.000 1.437 210 I CA -0.641 60.833 61.300 0.290 0.000 1.113 210 I CB 0.810 38.917 38.000 0.179 0.000 1.063 210 I HN -0.305 nan 8.210 nan 0.000 0.400 211 V N 1.974 122.052 119.914 0.273 0.000 2.448 211 V HA 0.868 4.985 4.120 -0.004 0.000 0.295 211 V C 0.591 176.531 176.094 -0.256 0.000 1.025 211 V CA -0.198 62.177 62.300 0.125 0.000 0.859 211 V CB 0.893 32.783 31.823 0.112 0.000 0.988 211 V HN 0.426 nan 8.190 nan 0.000 0.431 212 G N 3.756 112.157 108.800 -0.665 0.000 3.135 212 G HA2 0.765 4.722 3.960 -0.004 0.000 0.278 212 G HA3 0.765 4.722 3.960 -0.004 0.000 0.278 212 G C -1.358 173.278 174.900 -0.439 0.000 1.302 212 G CA -0.738 43.642 45.100 -1.201 0.000 0.880 212 G HN 0.479 nan 8.290 nan 0.000 0.574 213 L N -0.293 120.752 121.223 -0.296 0.000 2.303 213 L HA 0.515 4.853 4.340 -0.004 0.000 0.266 213 L C -0.847 176.064 176.870 0.070 0.000 1.011 213 L CA -0.822 53.995 54.840 -0.039 0.000 0.818 213 L CB 2.210 44.268 42.059 -0.001 0.000 1.326 213 L HN 0.643 nan 8.230 nan 0.000 0.435 214 N N 1.438 120.203 118.700 0.108 0.000 2.790 214 N HA 0.325 5.062 4.740 -0.004 0.000 0.256 214 N C -2.717 172.869 175.510 0.128 0.000 1.409 214 N CA -1.249 51.889 53.050 0.147 0.000 0.799 214 N CB 1.081 39.665 38.487 0.161 0.000 1.170 214 N HN 0.144 nan 8.380 nan 0.000 0.507 215 P HA 0.092 nan 4.420 nan 0.000 0.269 215 P C -0.957 176.457 177.300 0.190 0.000 1.209 215 P CA 0.143 63.366 63.100 0.205 0.000 0.776 215 P CB 0.715 32.556 31.700 0.234 0.000 0.876 216 E N 0.793 121.045 120.200 0.086 0.000 2.224 216 E HA 0.227 4.574 4.350 -0.004 0.000 0.265 216 E C 0.349 176.673 176.600 -0.460 0.000 0.878 216 E CA -0.500 55.757 56.400 -0.239 0.000 0.759 216 E CB 0.823 30.145 29.700 -0.630 0.000 1.164 216 E HN 0.248 nan 8.360 nan 0.000 0.414 217 T N 2.969 116.977 114.554 -0.910 0.000 2.565 217 T HA -0.256 4.091 4.350 -0.004 0.000 0.265 217 T C 1.639 175.951 174.700 -0.647 0.000 1.082 217 T CA 1.894 63.126 62.100 -1.445 0.000 1.173 217 T CB -0.649 67.767 68.868 -0.754 0.000 0.864 217 T HN 0.754 nan 8.240 nan 0.000 0.425 218 G N 0.639 109.226 108.800 -0.355 0.000 2.469 218 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.219 218 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.219 218 G C 1.264 176.165 174.900 0.003 0.000 1.150 218 G CA 1.186 46.194 45.100 -0.154 0.000 0.763 218 G HN 0.693 nan 8.290 nan 0.000 0.561 219 H N 0.095 119.081 119.070 -0.139 0.000 2.326 219 H HA -0.019 4.535 4.556 -0.005 0.000 0.301 219 H C 2.613 177.934 175.328 -0.013 0.000 1.081 219 H CA 0.891 56.897 56.048 -0.070 0.000 1.334 219 H CB 0.256 29.988 29.762 -0.051 0.000 1.385 219 H HN 0.279 nan 8.280 nan 0.000 0.504 220 E N 1.183 121.484 120.200 0.170 0.000 2.153 220 E HA -0.152 4.195 4.350 -0.004 0.000 0.194 220 E C 2.031 178.690 176.600 0.099 0.000 0.988 220 E CA 0.746 57.250 56.400 0.174 0.000 0.811 220 E CB -0.205 29.683 29.700 0.312 0.000 0.746 220 E HN 0.638 nan 8.360 nan 0.000 0.466 221 Q N -0.180 119.647 119.800 0.044 0.000 2.364 221 Q HA 0.020 4.357 4.340 -0.004 0.000 0.207 221 Q C 1.980 177.974 176.000 -0.009 0.000 0.970 221 Q CA 0.731 56.537 55.803 0.005 0.000 0.888 221 Q CB -0.149 28.567 28.738 -0.037 0.000 0.951 221 Q HN 0.302 nan 8.270 nan 0.000 0.469 222 M N -0.761 118.836 119.600 -0.006 0.000 2.492 222 M HA 0.000 4.478 4.480 -0.004 0.000 0.262 222 M C 1.570 177.864 176.300 -0.011 0.000 1.090 222 M CA 0.701 55.987 55.300 -0.023 0.000 1.110 222 M CB 0.325 32.902 32.600 -0.039 0.000 1.407 222 M HN 0.100 nan 8.290 nan 0.000 0.470 223 A N -0.344 122.482 122.820 0.009 0.000 2.430 223 A HA 0.516 4.834 4.320 -0.004 0.000 0.243 223 A C 1.488 179.081 177.584 0.014 0.000 1.254 223 A CA 0.393 52.438 52.037 0.014 0.000 0.914 223 A CB -0.399 18.620 19.000 0.032 0.000 0.998 223 A HN 0.552 nan 8.150 nan 0.000 0.515 224 G N -0.252 108.552 108.800 0.007 0.000 2.198 224 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.260 224 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.260 224 G C 0.115 175.014 174.900 -0.001 0.000 1.025 224 G CA 0.595 45.693 45.100 -0.002 0.000 0.769 224 G HN 0.471 nan 8.290 nan 0.000 0.507 225 L N -0.374 120.862 121.223 0.022 0.000 2.439 225 L HA 0.399 4.736 4.340 -0.004 0.000 0.259 225 L C 0.813 177.693 176.870 0.016 0.000 1.129 225 L CA -1.049 53.804 54.840 0.022 0.000 0.803 225 L CB 0.632 42.730 42.059 0.064 0.000 1.161 225 L HN 0.160 nan 8.230 nan 0.000 0.462 226 N N 0.594 119.264 118.700 -0.050 0.000 2.414 226 N HA 0.014 4.752 4.740 -0.004 0.000 0.256 226 N C 0.426 175.973 175.510 0.061 0.000 1.029 226 N CA -0.062 52.927 53.050 -0.101 0.000 0.948 226 N CB 0.825 39.027 38.487 -0.475 0.000 1.102 226 N HN 0.507 nan 8.380 nan 0.000 0.496 227 F N 3.624 123.569 119.950 -0.008 0.000 2.134 227 F HA -0.130 4.395 4.527 -0.004 0.000 0.299 227 F C 1.961 177.807 175.800 0.075 0.000 1.097 227 F CA 1.479 59.504 58.000 0.042 0.000 1.264 227 F CB -0.312 38.719 39.000 0.052 0.000 1.001 227 F HN 0.455 nan 8.300 nan 0.000 0.479 228 T N -0.871 113.704 114.554 0.035 0.000 2.746 228 T HA -0.209 4.138 4.350 -0.004 0.000 0.267 228 T C 1.791 176.529 174.700 0.064 0.000 1.039 228 T CA 1.837 63.943 62.100 0.010 0.000 1.142 228 T CB -0.693 68.257 68.868 0.137 0.000 0.866 228 T HN 0.495 nan 8.240 nan 0.000 0.444 229 H N 0.215 119.242 119.070 -0.070 0.000 2.353 229 H HA -0.028 4.525 4.556 -0.004 0.000 0.300 229 H C 2.731 178.013 175.328 -0.077 0.000 1.090 229 H CA 0.772 56.779 56.048 -0.068 0.000 1.327 229 H CB -0.303 29.420 29.762 -0.065 0.000 1.383 229 H HN 0.432 nan 8.280 nan 0.000 0.508 230 G N 1.638 110.463 108.800 0.042 0.000 2.402 230 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.216 230 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.216 230 G C 1.816 176.654 174.900 -0.104 0.000 1.162 230 G CA 1.040 46.127 45.100 -0.021 0.000 0.777 230 G HN 0.523 nan 8.290 nan 0.000 0.539 231 I N -1.034 119.362 120.570 -0.291 0.000 2.394 231 I HA 0.168 4.336 4.170 -0.004 0.000 0.251 231 I C 2.785 178.874 176.117 -0.047 0.000 1.136 231 I CA 1.239 62.377 61.300 -0.270 0.000 1.425 231 I CB -0.347 37.337 38.000 -0.526 0.000 1.079 231 I HN 0.127 nan 8.210 nan 0.000 0.425 232 A N 1.049 123.887 122.820 0.029 0.000 1.883 232 A HA -0.298 4.019 4.320 -0.004 0.000 0.217 232 A C 2.486 180.183 177.584 0.188 0.000 1.186 232 A CA 2.251 54.414 52.037 0.210 0.000 0.624 232 A CB -0.925 18.177 19.000 0.170 0.000 0.822 232 A HN 0.677 nan 8.150 nan 0.000 0.444 233 Q N -0.888 118.966 119.800 0.090 0.000 2.119 233 Q HA -0.078 4.259 4.340 -0.004 0.000 0.201 233 Q C 2.204 178.340 176.000 0.227 0.000 0.972 233 Q CA 1.324 57.211 55.803 0.140 0.000 0.847 233 Q CB -0.296 28.468 28.738 0.044 0.000 0.903 233 Q HN 0.636 nan 8.270 nan 0.000 0.433 234 A N 0.756 123.656 122.820 0.133 0.000 1.873 234 A HA -0.151 4.167 4.320 -0.004 0.000 0.215 234 A C 2.028 179.707 177.584 0.158 0.000 1.186 234 A CA 0.883 52.986 52.037 0.111 0.000 0.616 234 A CB -0.744 18.284 19.000 0.048 0.000 0.823 234 A HN 0.457 nan 8.150 nan 0.000 0.442 235 L N -2.177 119.165 121.223 0.199 0.000 1.989 235 L HA -0.244 4.094 4.340 -0.004 0.000 0.211 235 L C 2.530 179.557 176.870 0.261 0.000 1.071 235 L CA 2.178 57.175 54.840 0.262 0.000 0.749 235 L CB -0.477 41.795 42.059 0.356 0.000 0.890 235 L HN 0.782 nan 8.230 nan 0.000 0.431 236 W N 0.613 121.957 121.300 0.074 0.000 2.304 236 W HA -0.324 4.334 4.660 -0.003 0.000 0.315 236 W C 2.306 178.828 176.519 0.004 0.000 1.233 236 W CA 2.230 59.563 57.345 -0.020 0.000 1.261 236 W CB -0.242 29.157 29.460 -0.100 0.000 1.150 236 W HN 0.166 nan 8.180 nan 0.000 0.494 237 A N -0.272 122.561 122.820 0.022 0.000 2.206 237 A HA 0.017 4.334 4.320 -0.004 0.000 0.211 237 A C 0.730 178.279 177.584 -0.059 0.000 1.158 237 A CA 1.110 53.073 52.037 -0.123 0.000 0.761 237 A CB -0.661 18.369 19.000 0.050 0.000 0.801 237 A HN 0.411 nan 8.150 nan 0.000 0.473 238 E N -1.374 118.842 120.200 0.027 0.000 2.271 238 E HA -0.163 4.184 4.350 -0.004 0.000 0.223 238 E C 0.049 176.777 176.600 0.214 0.000 1.223 238 E CA 0.625 57.096 56.400 0.117 0.000 0.704 238 E CB -0.637 29.106 29.700 0.073 0.000 1.194 238 E HN 0.424 nan 8.360 nan 0.000 0.375 239 K N -0.182 120.305 120.400 0.146 0.000 2.447 239 K HA 0.164 4.481 4.320 -0.004 0.000 0.205 239 K C 0.030 176.631 176.600 0.001 0.000 1.059 239 K CA -0.361 55.906 56.287 -0.034 0.000 1.065 239 K CB 0.573 33.002 32.500 -0.119 0.000 0.885 239 K HN 0.149 nan 8.250 nan 0.000 0.545 240 L N 2.123 123.485 121.223 0.232 0.000 2.375 240 L HA 0.233 4.571 4.340 -0.004 0.000 0.276 240 L C 0.302 177.491 176.870 0.532 0.000 1.162 240 L CA 0.071 55.054 54.840 0.238 0.000 0.991 240 L CB -0.349 41.785 42.059 0.125 0.000 1.315 240 L HN -0.114 nan 8.230 nan 0.000 0.431 241 F N 2.244 122.323 119.950 0.214 0.000 2.335 241 F HA 0.176 4.700 4.527 -0.005 0.000 0.296 241 F C 1.309 177.333 175.800 0.373 0.000 1.091 241 F CA 0.215 58.368 58.000 0.255 0.000 1.399 241 F CB -0.476 38.631 39.000 0.179 0.000 1.067 241 F HN 0.543 nan 8.300 nan 0.000 0.520 242 H N -1.877 117.404 119.070 0.350 0.000 2.948 242 H HA 0.513 5.066 4.556 -0.005 0.000 0.315 242 H C -1.476 173.888 175.328 0.060 0.000 1.360 242 H CA -0.741 55.451 56.048 0.239 0.000 1.125 242 H CB 2.049 31.899 29.762 0.146 0.000 1.844 242 H HN -0.054 nan 8.280 nan 0.000 0.529 243 I N 1.523 121.954 120.570 -0.232 0.000 2.841 243 I HA 0.182 4.349 4.170 -0.004 0.000 0.298 243 I C -1.583 174.478 176.117 -0.094 0.000 1.304 243 I CA -0.590 60.619 61.300 -0.151 0.000 1.019 243 I CB 2.276 40.083 38.000 -0.321 0.000 1.282 243 I HN 0.450 nan 8.210 nan 0.000 0.432 244 D N 7.218 127.623 120.400 0.009 0.000 2.408 244 D HA 0.534 5.171 4.640 -0.004 0.000 0.243 244 D C -0.985 175.251 176.300 -0.107 0.000 1.075 244 D CA 0.032 54.039 54.000 0.011 0.000 0.832 244 D CB 2.190 43.025 40.800 0.059 0.000 1.162 244 D HN 0.286 nan 8.370 nan 0.000 0.515 245 L N 3.200 124.311 121.223 -0.186 0.000 2.307 245 L HA 0.533 4.870 4.340 -0.004 0.000 0.284 245 L C 0.203 177.132 176.870 0.098 0.000 1.023 245 L CA -0.692 54.052 54.840 -0.160 0.000 0.810 245 L CB 1.000 42.719 42.059 -0.566 0.000 1.231 245 L HN 0.412 nan 8.230 nan 0.000 0.423 246 N N 1.544 120.378 118.700 0.224 0.000 3.441 246 N HA 0.619 5.356 4.740 -0.004 0.000 0.313 246 N C -0.995 174.590 175.510 0.125 0.000 1.526 246 N CA -0.568 52.590 53.050 0.181 0.000 0.871 246 N CB 1.151 39.672 38.487 0.056 0.000 1.779 246 N HN 0.497 nan 8.380 nan 0.000 0.529 247 G N -1.569 107.237 108.800 0.011 0.000 2.563 247 G HA2 0.586 4.543 3.960 -0.004 0.000 0.302 247 G HA3 0.586 4.543 3.960 -0.004 0.000 0.302 247 G C -1.775 173.081 174.900 -0.073 0.000 1.301 247 G CA -0.378 44.691 45.100 -0.052 0.000 0.965 247 G HN 0.699 nan 8.290 nan 0.000 0.480 248 Q N -0.089 119.656 119.800 -0.091 0.000 2.295 248 Q HA 0.448 4.786 4.340 -0.004 0.000 0.268 248 Q C -1.051 174.888 176.000 -0.101 0.000 1.010 248 Q CA -0.541 55.193 55.803 -0.115 0.000 0.856 248 Q CB 1.518 30.184 28.738 -0.121 0.000 1.349 248 Q HN 0.519 nan 8.270 nan 0.000 0.412 249 R N 2.725 123.159 120.500 -0.111 0.000 2.471 249 R HA 0.696 5.034 4.340 -0.004 0.000 0.292 249 R C -0.209 176.038 176.300 -0.089 0.000 1.192 249 R CA 0.048 56.098 56.100 -0.083 0.000 1.257 249 R CB 0.829 31.090 30.300 -0.066 0.000 1.130 249 R HN 0.964 nan 8.270 nan 0.000 0.558 250 G N 2.023 110.777 108.800 -0.076 0.000 2.712 250 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.683 250 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.683 250 G C -0.428 174.425 174.900 -0.077 0.000 1.320 250 G CA -1.089 43.972 45.100 -0.066 0.000 0.847 250 G HN 0.447 nan 8.290 nan 0.000 0.553 251 I N 2.097 122.635 120.570 -0.053 0.000 2.294 251 I HA 0.469 4.636 4.170 -0.004 0.000 0.295 251 I C 0.772 176.864 176.117 -0.041 0.000 1.098 251 I CA 0.200 61.473 61.300 -0.045 0.000 1.277 251 I CB 0.332 38.318 38.000 -0.024 0.000 1.434 251 I HN 0.851 nan 8.210 nan 0.000 0.498 252 K N 5.103 125.463 120.400 -0.067 0.000 2.597 252 K HA 0.287 4.605 4.320 -0.004 0.000 0.278 252 K C -0.837 175.725 176.600 -0.062 0.000 0.984 252 K CA -1.048 55.221 56.287 -0.030 0.000 0.775 252 K CB 0.541 33.015 32.500 -0.043 0.000 1.465 252 K HN 0.208 nan 8.250 nan 0.000 0.351 253 Y N 0.574 120.870 120.300 -0.006 0.000 2.757 253 Y HA 0.095 4.642 4.550 -0.004 0.000 0.344 253 Y C 0.117 176.001 175.900 -0.025 0.000 1.263 253 Y CA -0.314 57.779 58.100 -0.010 0.000 1.493 253 Y CB -0.066 38.404 38.460 0.016 0.000 1.342 253 Y HN 0.626 nan 8.280 nan 0.000 0.627 254 D N 2.549 122.945 120.400 -0.008 0.000 2.389 254 D HA -0.009 4.628 4.640 -0.004 0.000 0.263 254 D C 0.371 176.599 176.300 -0.119 0.000 1.255 254 D CA 0.398 54.348 54.000 -0.084 0.000 0.914 254 D CB 0.774 41.544 40.800 -0.051 0.000 1.116 254 D HN 0.750 nan 8.370 nan 0.000 0.502 255 Q N 2.097 121.737 119.800 -0.266 0.000 2.123 255 Q HA -0.035 4.302 4.340 -0.004 0.000 0.196 255 Q C -0.117 175.814 176.000 -0.115 0.000 0.958 255 Q CA 0.504 56.179 55.803 -0.213 0.000 0.841 255 Q CB 0.276 28.846 28.738 -0.280 0.000 0.915 255 Q HN 0.571 nan 8.270 nan 0.000 0.455 256 D N 0.699 121.038 120.400 -0.102 0.000 2.697 256 D HA -0.166 4.472 4.640 -0.004 0.000 0.238 256 D C -0.653 175.646 176.300 -0.001 0.000 1.152 256 D CA 0.688 54.648 54.000 -0.066 0.000 0.666 256 D CB -1.378 39.353 40.800 -0.114 0.000 1.037 256 D HN 0.246 nan 8.370 nan 0.000 0.423 257 L N -0.764 120.461 121.223 0.003 0.000 2.479 257 L HA 0.288 4.625 4.340 -0.004 0.000 0.248 257 L C 1.429 178.319 176.870 0.032 0.000 1.205 257 L CA -0.856 54.005 54.840 0.035 0.000 0.817 257 L CB 0.357 42.427 42.059 0.019 0.000 1.162 257 L HN -0.161 nan 8.230 nan 0.000 0.486 258 V N 0.787 120.636 119.914 -0.108 0.000 2.763 258 V HA -0.145 3.973 4.120 -0.004 0.000 0.306 258 V C 0.196 176.152 176.094 -0.229 0.000 1.059 258 V CA 0.048 62.130 62.300 -0.363 0.000 1.138 258 V CB 0.415 31.744 31.823 -0.824 0.000 0.940 258 V HN 0.355 nan 8.190 nan 0.000 0.489 259 F N 4.092 123.868 119.950 -0.291 0.000 2.590 259 F HA 0.464 4.988 4.527 -0.004 0.000 0.389 259 F C 1.191 176.945 175.800 -0.077 0.000 1.049 259 F CA 0.983 58.919 58.000 -0.107 0.000 1.199 259 F CB 0.173 39.197 39.000 0.041 0.000 1.058 259 F HN 0.760 nan 8.300 nan 0.000 0.556 260 G N 4.338 112.732 108.800 -0.676 0.000 2.213 260 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.226 260 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.226 260 G C 0.861 175.719 174.900 -0.070 0.000 0.992 260 G CA 0.216 45.050 45.100 -0.442 0.000 0.632 260 G HN 0.806 nan 8.290 nan 0.000 0.511 261 H N 0.613 119.561 119.070 -0.203 0.000 2.539 261 H HA 0.359 4.913 4.556 -0.004 0.000 0.269 261 H C 1.997 177.257 175.328 -0.113 0.000 0.980 261 H CA 0.086 56.059 56.048 -0.125 0.000 1.152 261 H CB 0.687 30.401 29.762 -0.080 0.000 1.407 261 H HN 0.486 nan 8.280 nan 0.000 0.564 262 G N 0.309 109.090 108.800 -0.032 0.000 3.365 262 G HA2 -0.081 3.876 3.960 -0.004 0.000 0.185 262 G HA3 -0.081 3.876 3.960 -0.004 0.000 0.185 262 G C -0.351 174.503 174.900 -0.077 0.000 1.565 262 G CA -0.305 44.758 45.100 -0.062 0.000 0.984 262 G HN 0.131 nan 8.290 nan 0.000 0.604 263 D N 0.734 121.087 120.400 -0.079 0.000 2.383 263 D HA 0.113 4.750 4.640 -0.004 0.000 0.245 263 D C 1.438 177.696 176.300 -0.069 0.000 1.263 263 D CA -0.489 53.477 54.000 -0.057 0.000 0.936 263 D CB 1.001 41.782 40.800 -0.031 0.000 1.053 263 D HN 0.049 nan 8.370 nan 0.000 0.507 264 L N 3.971 125.149 121.223 -0.075 0.000 2.046 264 L HA -0.143 4.194 4.340 -0.004 0.000 0.208 264 L C 2.008 178.863 176.870 -0.026 0.000 1.077 264 L CA 1.867 56.654 54.840 -0.088 0.000 0.747 264 L CB -0.786 41.213 42.059 -0.101 0.000 0.896 264 L HN 0.362 nan 8.230 nan 0.000 0.432 265 T N -1.530 113.033 114.554 0.016 0.000 2.708 265 T HA -0.196 4.151 4.350 -0.004 0.000 0.266 265 T C 2.075 176.945 174.700 0.283 0.000 1.037 265 T CA 1.609 63.781 62.100 0.120 0.000 1.146 265 T CB -0.449 68.484 68.868 0.108 0.000 0.865 265 T HN 0.450 nan 8.240 nan 0.000 0.435 266 S N 0.860 116.679 115.700 0.198 0.000 2.368 266 S HA -0.092 4.375 4.470 -0.004 0.000 0.225 266 S C 2.409 177.146 174.600 0.229 0.000 1.030 266 S CA 1.346 59.680 58.200 0.224 0.000 0.999 266 S CB -0.595 62.686 63.200 0.136 0.000 0.844 266 S HN 0.520 nan 8.310 nan 0.000 0.459 267 A N 0.896 123.772 122.820 0.094 0.000 1.883 267 A HA -0.075 4.242 4.320 -0.004 0.000 0.217 267 A C 1.980 179.635 177.584 0.118 0.000 1.186 267 A CA 1.861 53.892 52.037 -0.009 0.000 0.624 267 A CB -1.260 17.448 19.000 -0.486 0.000 0.822 267 A HN 0.678 nan 8.150 nan 0.000 0.444 268 F N -0.264 119.637 119.950 -0.082 0.000 2.091 268 F HA -0.209 4.315 4.527 -0.004 0.000 0.299 268 F C 1.830 177.519 175.800 -0.185 0.000 1.103 268 F CA 1.919 59.810 58.000 -0.182 0.000 1.228 268 F CB -0.499 38.304 39.000 -0.328 0.000 0.984 268 F HN 0.202 nan 8.300 nan 0.000 0.477 269 F N -0.048 119.866 119.950 -0.060 0.000 2.407 269 F HA -0.084 4.440 4.527 -0.005 0.000 0.299 269 F C 2.437 178.193 175.800 -0.073 0.000 1.097 269 F CA 1.464 59.388 58.000 -0.127 0.000 1.422 269 F CB -1.143 37.870 39.000 0.022 0.000 1.067 269 F HN -0.112 nan 8.300 nan 0.000 0.539 270 T N -0.590 114.072 114.554 0.181 0.000 2.812 270 T HA -0.102 4.246 4.350 -0.004 0.000 0.264 270 T C 2.276 177.002 174.700 0.044 0.000 1.042 270 T CA 1.276 63.480 62.100 0.173 0.000 1.140 270 T CB -0.441 68.664 68.868 0.396 0.000 0.870 270 T HN 0.010 nan 8.240 nan 0.000 0.445 271 V N 1.889 121.780 119.914 -0.038 0.000 2.343 271 V HA -0.179 3.939 4.120 -0.004 0.000 0.247 271 V C 2.344 178.302 176.094 -0.227 0.000 1.051 271 V CA 2.063 64.225 62.300 -0.229 0.000 1.036 271 V CB -0.668 30.939 31.823 -0.360 0.000 0.654 271 V HN 0.517 nan 8.190 nan 0.000 0.451 272 D N 0.096 120.313 120.400 -0.304 0.000 2.097 272 D HA -0.197 4.440 4.640 -0.004 0.000 0.195 272 D C 1.977 178.184 176.300 -0.155 0.000 0.989 272 D CA 1.505 55.349 54.000 -0.260 0.000 0.827 272 D CB -0.141 40.444 40.800 -0.358 0.000 0.966 272 D HN 0.304 nan 8.370 nan 0.000 0.456 273 L N 0.288 121.431 121.223 -0.132 0.000 2.056 273 L HA 0.020 4.357 4.340 -0.004 0.000 0.207 273 L C 1.904 178.667 176.870 -0.178 0.000 1.078 273 L CA 1.522 56.229 54.840 -0.222 0.000 0.749 273 L CB -1.032 40.895 42.059 -0.219 0.000 0.901 273 L HN 0.230 nan 8.230 nan 0.000 0.433 274 L N -0.558 120.622 121.223 -0.072 0.000 2.027 274 L HA -0.098 4.239 4.340 -0.004 0.000 0.206 274 L C 2.723 179.623 176.870 0.050 0.000 1.074 274 L CA 1.039 55.903 54.840 0.039 0.000 0.745 274 L CB -0.639 41.501 42.059 0.135 0.000 0.898 274 L HN 0.259 nan 8.230 nan 0.000 0.433 275 E N 0.146 120.354 120.200 0.014 0.000 2.021 275 E HA -0.088 4.259 4.350 -0.004 0.000 0.189 275 E C 1.934 178.516 176.600 -0.031 0.000 0.980 275 E CA 0.994 57.400 56.400 0.010 0.000 0.803 275 E CB -0.320 29.387 29.700 0.011 0.000 0.766 275 E HN 0.453 nan 8.360 nan 0.000 0.449 276 N N 0.066 118.727 118.700 -0.066 0.000 2.368 276 N HA 0.040 4.777 4.740 -0.004 0.000 0.176 276 N C 1.222 176.672 175.510 -0.099 0.000 1.021 276 N CA 1.022 54.030 53.050 -0.069 0.000 0.888 276 N CB 0.396 38.842 38.487 -0.069 0.000 0.995 276 N HN 0.213 nan 8.380 nan 0.000 0.437 277 G N 0.653 109.335 108.800 -0.197 0.000 2.593 277 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.237 277 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.237 277 G C -0.867 173.776 174.900 -0.428 0.000 1.312 277 G CA -0.508 44.380 45.100 -0.353 0.000 0.896 277 G HN 0.113 nan 8.290 nan 0.000 0.574 278 F N 1.633 121.617 119.950 0.056 0.000 2.394 278 F HA 0.508 5.032 4.527 -0.004 0.000 0.340 278 F C -0.538 175.303 175.800 0.069 0.000 1.105 278 F CA -1.460 56.573 58.000 0.056 0.000 1.124 278 F CB 1.251 40.287 39.000 0.060 0.000 1.145 278 F HN 0.172 nan 8.300 nan 0.000 0.505 279 P HA -0.168 nan 4.420 nan 0.000 0.217 279 P C 0.686 178.170 177.300 0.307 0.000 1.148 279 P CA 1.434 64.670 63.100 0.226 0.000 0.828 279 P CB 0.229 31.997 31.700 0.112 0.000 0.783 280 N N -1.009 117.853 118.700 0.271 0.000 2.280 280 N HA 0.159 4.897 4.740 -0.004 0.000 0.192 280 N C 0.866 176.483 175.510 0.179 0.000 1.109 280 N CA 0.906 54.097 53.050 0.237 0.000 0.855 280 N CB 0.444 39.046 38.487 0.191 0.000 0.974 280 N HN 0.133 nan 8.380 nan 0.000 0.482 281 G N -0.437 108.488 108.800 0.207 0.000 2.730 281 G HA2 0.221 4.178 3.960 -0.004 0.000 0.686 281 G HA3 0.221 4.178 3.960 -0.004 0.000 0.686 281 G C -0.086 174.941 174.900 0.212 0.000 1.343 281 G CA -0.517 44.692 45.100 0.182 0.000 0.826 281 G HN 0.607 nan 8.290 nan 0.000 0.582 282 G N 0.315 109.244 108.800 0.216 0.000 2.373 282 G HA2 0.697 4.654 3.960 -0.004 0.000 0.250 282 G HA3 0.697 4.654 3.960 -0.004 0.000 0.250 282 G C -2.842 172.215 174.900 0.263 0.000 1.304 282 G CA 0.469 45.696 45.100 0.212 0.000 0.948 282 G HN 1.392 nan 8.290 nan 0.000 0.474 283 P HA 0.459 nan 4.420 nan 0.000 0.270 283 P C -0.948 176.520 177.300 0.280 0.000 1.223 283 P CA 0.040 63.303 63.100 0.270 0.000 0.785 283 P CB 0.638 32.490 31.700 0.254 0.000 0.923 284 K N 0.999 121.501 120.400 0.170 0.000 2.468 284 K HA 0.252 4.569 4.320 -0.004 0.000 0.252 284 K C -1.266 175.413 176.600 0.132 0.000 0.932 284 K CA -0.693 55.658 56.287 0.107 0.000 0.794 284 K CB 2.230 34.759 32.500 0.048 0.000 1.241 284 K HN 0.458 nan 8.250 nan 0.000 0.428 285 Y N 0.998 121.305 120.300 0.012 0.000 2.327 285 Y HA 0.167 4.715 4.550 -0.005 0.000 0.336 285 Y C 0.567 176.462 175.900 -0.008 0.000 1.035 285 Y CA 0.558 58.667 58.100 0.015 0.000 1.165 285 Y CB 1.429 39.892 38.460 0.005 0.000 1.181 285 Y HN 0.601 nan 8.280 nan 0.000 0.494 286 T N 4.827 118.990 114.554 -0.653 0.000 3.132 286 T HA 0.288 4.635 4.350 -0.004 0.000 0.274 286 T C 0.565 174.853 174.700 -0.687 0.000 1.011 286 T CA 0.348 62.134 62.100 -0.524 0.000 0.899 286 T CB -0.481 68.237 68.868 -0.251 0.000 1.089 286 T HN 0.913 nan 8.240 nan 0.000 0.543 287 G N 2.462 110.488 108.800 -1.289 0.000 2.510 287 G HA2 0.523 4.480 3.960 -0.004 0.000 0.280 287 G HA3 0.523 4.480 3.960 -0.004 0.000 0.280 287 G C -2.574 172.110 174.900 -0.360 0.000 1.386 287 G CA -1.092 43.601 45.100 -0.678 0.000 1.047 287 G HN 0.106 nan 8.290 nan 0.000 0.527 288 P HA 0.306 nan 4.420 nan 0.000 0.274 288 P C -0.814 176.412 177.300 -0.124 0.000 1.231 288 P CA -0.441 62.575 63.100 -0.140 0.000 0.790 288 P CB 0.842 32.509 31.700 -0.055 0.000 0.951 289 R N 1.198 121.568 120.500 -0.217 0.000 2.369 289 R HA 0.239 4.576 4.340 -0.004 0.000 0.310 289 R C 0.302 176.216 176.300 -0.642 0.000 1.141 289 R CA -0.189 55.670 56.100 -0.402 0.000 1.116 289 R CB -0.825 29.199 30.300 -0.459 0.000 1.135 289 R HN 0.517 nan 8.270 nan 0.000 0.529 290 H N 3.207 121.867 119.070 -0.684 0.000 2.527 290 H HA 0.225 4.778 4.556 -0.004 0.000 0.321 290 H C -0.843 174.036 175.328 -0.749 0.000 1.087 290 H CA -0.534 55.157 56.048 -0.596 0.000 1.337 290 H CB 0.651 30.263 29.762 -0.249 0.000 1.440 290 H HN 0.247 nan 8.280 nan 0.000 0.490 291 F N 3.387 122.832 119.950 -0.842 0.000 2.385 291 F HA 0.101 4.626 4.527 -0.004 0.000 0.360 291 F C 0.420 175.907 175.800 -0.521 0.000 1.122 291 F CA -0.842 56.773 58.000 -0.642 0.000 1.090 291 F CB 1.008 39.576 39.000 -0.720 0.000 1.150 291 F HN 0.516 nan 8.300 nan 0.000 0.472 292 D N 4.608 124.968 120.400 -0.067 0.000 2.477 292 D HA 0.205 4.842 4.640 -0.004 0.000 0.239 292 D C -1.066 175.334 176.300 0.165 0.000 1.102 292 D CA -0.208 53.840 54.000 0.078 0.000 0.901 292 D CB 0.012 40.951 40.800 0.232 0.000 1.026 292 D HN 0.346 nan 8.370 nan 0.000 0.515 293 Y N 0.044 120.316 120.300 -0.046 0.000 2.698 293 Y HA 0.729 5.276 4.550 -0.005 0.000 0.332 293 Y C -1.398 174.453 175.900 -0.081 0.000 1.119 293 Y CA -1.458 56.605 58.100 -0.062 0.000 1.109 293 Y CB 1.156 39.583 38.460 -0.055 0.000 1.308 293 Y HN -0.064 nan 8.280 nan 0.000 0.499 294 K N 1.965 122.093 120.400 -0.454 0.000 2.507 294 K HA 0.447 4.764 4.320 -0.004 0.000 0.251 294 K C -3.083 173.352 176.600 -0.275 0.000 0.943 294 K CA -2.021 53.942 56.287 -0.540 0.000 0.794 294 K CB 2.239 34.313 32.500 -0.709 0.000 1.188 294 K HN 0.393 nan 8.250 nan 0.000 0.428 295 P HA 0.068 nan 4.420 nan 0.000 0.276 295 P C -0.786 176.622 177.300 0.180 0.000 1.243 295 P CA -0.321 62.785 63.100 0.009 0.000 0.768 295 P CB 0.804 32.442 31.700 -0.105 0.000 0.856 296 S N 3.038 118.837 115.700 0.166 0.000 2.573 296 S HA -0.096 4.372 4.470 -0.004 0.000 0.297 296 S C 1.655 176.340 174.600 0.141 0.000 1.280 296 S CA -0.197 58.124 58.200 0.201 0.000 1.061 296 S CB 0.195 63.475 63.200 0.133 0.000 0.812 296 S HN 0.549 nan 8.310 nan 0.000 0.500 297 R N 1.668 122.264 120.500 0.159 0.000 2.237 297 R HA -0.106 4.231 4.340 -0.004 0.000 0.219 297 R C 1.706 177.974 176.300 -0.054 0.000 1.080 297 R CA 1.684 57.755 56.100 -0.049 0.000 0.995 297 R CB -1.134 29.093 30.300 -0.122 0.000 0.875 297 R HN 0.751 nan 8.270 nan 0.000 0.462 298 T N -2.042 112.510 114.554 -0.003 0.000 2.915 298 T HA -0.048 4.299 4.350 -0.004 0.000 0.269 298 T C 0.139 174.825 174.700 -0.023 0.000 1.071 298 T CA 0.673 62.769 62.100 -0.008 0.000 1.132 298 T CB -0.174 68.704 68.868 0.017 0.000 0.878 298 T HN 0.175 nan 8.240 nan 0.000 0.479 299 D N 1.013 121.392 120.400 -0.034 0.000 2.253 299 D HA 0.612 5.249 4.640 -0.004 0.000 0.249 299 D C 0.711 176.949 176.300 -0.104 0.000 1.049 299 D CA -0.210 53.761 54.000 -0.048 0.000 0.929 299 D CB 1.153 41.934 40.800 -0.033 0.000 1.176 299 D HN 0.347 nan 8.370 nan 0.000 0.437 300 G N -0.506 108.248 108.800 -0.076 0.000 2.531 300 G HA2 0.091 4.048 3.960 -0.004 0.000 0.281 300 G HA3 0.091 4.048 3.960 -0.004 0.000 0.281 300 G C 0.225 175.027 174.900 -0.163 0.000 1.382 300 G CA -0.188 44.862 45.100 -0.083 0.000 1.045 300 G HN 0.470 nan 8.290 nan 0.000 0.533 301 Y N -0.221 120.056 120.300 -0.039 0.000 2.274 301 Y HA -0.104 4.444 4.550 -0.005 0.000 0.290 301 Y C 2.728 178.634 175.900 0.011 0.000 1.145 301 Y CA 1.853 59.918 58.100 -0.058 0.000 1.203 301 Y CB 0.166 38.660 38.460 0.057 0.000 0.984 301 Y HN 0.327 nan 8.280 nan 0.000 0.533 302 D N -1.063 119.457 120.400 0.200 0.000 2.144 302 D HA -0.139 4.498 4.640 -0.004 0.000 0.199 302 D C 2.398 178.760 176.300 0.103 0.000 0.984 302 D CA 1.428 55.545 54.000 0.195 0.000 0.834 302 D CB -0.775 40.112 40.800 0.145 0.000 0.955 302 D HN 0.422 nan 8.370 nan 0.000 0.465 303 G N 0.734 109.543 108.800 0.016 0.000 2.418 303 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.217 303 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.217 303 G C 1.879 176.726 174.900 -0.087 0.000 1.158 303 G CA 0.749 45.837 45.100 -0.019 0.000 0.771 303 G HN 0.215 nan 8.290 nan 0.000 0.545 304 V N 0.143 119.901 119.914 -0.260 0.000 2.231 304 V HA -0.244 3.873 4.120 -0.004 0.000 0.248 304 V C 2.503 178.383 176.094 -0.357 0.000 1.054 304 V CA 2.205 64.228 62.300 -0.461 0.000 1.015 304 V CB -0.841 30.438 31.823 -0.907 0.000 0.638 304 V HN 0.661 nan 8.190 nan 0.000 0.444 305 W N -0.121 121.207 121.300 0.046 0.000 2.374 305 W HA -0.111 4.546 4.660 -0.005 0.000 0.288 305 W C 2.316 178.831 176.519 -0.008 0.000 1.218 305 W CA 0.689 58.042 57.345 0.014 0.000 1.245 305 W CB -0.575 28.905 29.460 0.035 0.000 1.126 305 W HN 0.236 nan 8.180 nan 0.000 0.545 306 D N 0.272 120.767 120.400 0.159 0.000 2.104 306 D HA -0.202 4.436 4.640 -0.004 0.000 0.194 306 D C 2.342 178.662 176.300 0.034 0.000 0.994 306 D CA 2.289 56.342 54.000 0.088 0.000 0.830 306 D CB -0.859 39.982 40.800 0.069 0.000 0.959 306 D HN 0.172 nan 8.370 nan 0.000 0.452 307 S N 0.484 116.198 115.700 0.023 0.000 2.399 307 S HA -0.062 4.406 4.470 -0.004 0.000 0.231 307 S C 2.145 176.656 174.600 -0.147 0.000 1.022 307 S CA 1.270 59.460 58.200 -0.016 0.000 0.983 307 S CB -0.218 63.070 63.200 0.147 0.000 0.803 307 S HN 0.230 nan 8.310 nan 0.000 0.480 308 A N 2.353 125.132 122.820 -0.067 0.000 1.898 308 A HA -0.006 4.311 4.320 -0.004 0.000 0.216 308 A C 2.267 179.752 177.584 -0.165 0.000 1.181 308 A CA 1.441 53.358 52.037 -0.201 0.000 0.620 308 A CB -0.582 18.230 19.000 -0.314 0.000 0.819 308 A HN 0.591 nan 8.150 nan 0.000 0.442 309 K N -0.191 120.166 120.400 -0.073 0.000 2.009 309 K HA -0.121 4.197 4.320 -0.004 0.000 0.210 309 K C 2.358 178.897 176.600 -0.102 0.000 1.049 309 K CA 1.241 57.503 56.287 -0.042 0.000 0.929 309 K CB -0.428 32.081 32.500 0.014 0.000 0.714 309 K HN 0.423 nan 8.250 nan 0.000 0.440 310 A N 2.329 125.076 122.820 -0.122 0.000 1.892 310 A HA -0.262 4.055 4.320 -0.004 0.000 0.218 310 A C 1.915 179.331 177.584 -0.281 0.000 1.188 310 A CA 1.882 53.834 52.037 -0.141 0.000 0.631 310 A CB -0.700 18.237 19.000 -0.105 0.000 0.822 310 A HN 0.312 nan 8.150 nan 0.000 0.447 311 N N -0.381 118.014 118.700 -0.508 0.000 2.036 311 N HA -0.181 4.557 4.740 -0.004 0.000 0.195 311 N C 1.889 176.927 175.510 -0.786 0.000 1.037 311 N CA 2.042 54.574 53.050 -0.864 0.000 0.855 311 N CB -0.369 37.205 38.487 -1.522 0.000 1.033 311 N HN 0.585 nan 8.380 nan 0.000 0.423 312 M N 0.456 119.661 119.600 -0.659 0.000 2.132 312 M HA -0.071 4.407 4.480 -0.004 0.000 0.263 312 M C 2.278 178.491 176.300 -0.146 0.000 1.065 312 M CA 1.102 56.070 55.300 -0.553 0.000 1.122 312 M CB -0.293 32.129 32.600 -0.297 0.000 1.365 312 M HN 0.010 nan 8.290 nan 0.000 0.411 313 S N 0.456 116.120 115.700 -0.059 0.000 2.356 313 S HA -0.085 4.382 4.470 -0.004 0.000 0.223 313 S C 1.960 176.610 174.600 0.083 0.000 1.032 313 S CA 1.168 59.392 58.200 0.040 0.000 1.005 313 S CB -0.195 63.019 63.200 0.024 0.000 0.867 313 S HN 0.352 nan 8.310 nan 0.000 0.449 314 M N 0.235 119.872 119.600 0.061 0.000 2.065 314 M HA -0.120 4.357 4.480 -0.004 0.000 0.259 314 M C 2.049 178.490 176.300 0.235 0.000 1.069 314 M CA 1.643 57.010 55.300 0.112 0.000 1.110 314 M CB -1.305 31.342 32.600 0.079 0.000 1.328 314 M HN 0.376 nan 8.290 nan 0.000 0.405 315 Y N 0.871 121.297 120.300 0.209 0.000 2.181 315 Y HA -0.196 4.351 4.550 -0.005 0.000 0.288 315 Y C 2.212 178.277 175.900 0.275 0.000 1.146 315 Y CA 1.669 59.963 58.100 0.323 0.000 1.164 315 Y CB -0.377 38.258 38.460 0.291 0.000 0.982 315 Y HN 0.118 nan 8.280 nan 0.000 0.515 316 L N -1.024 120.474 121.223 0.459 0.000 2.072 316 L HA -0.221 4.116 4.340 -0.004 0.000 0.205 316 L C 2.397 179.392 176.870 0.209 0.000 1.079 316 L CA 0.996 56.049 54.840 0.355 0.000 0.752 316 L CB -0.670 41.585 42.059 0.327 0.000 0.906 316 L HN 0.237 nan 8.230 nan 0.000 0.436 317 L N -0.389 120.930 121.223 0.161 0.000 1.989 317 L HA -0.271 4.067 4.340 -0.004 0.000 0.211 317 L C 2.554 179.492 176.870 0.114 0.000 1.071 317 L CA 1.432 56.339 54.840 0.113 0.000 0.749 317 L CB -0.623 41.484 42.059 0.080 0.000 0.890 317 L HN 0.268 nan 8.230 nan 0.000 0.431 318 L N -0.286 121.006 121.223 0.115 0.000 2.046 318 L HA -0.232 4.106 4.340 -0.004 0.000 0.208 318 L C 2.744 179.664 176.870 0.083 0.000 1.077 318 L CA 1.280 56.200 54.840 0.133 0.000 0.747 318 L CB -0.516 41.600 42.059 0.095 0.000 0.896 318 L HN 0.266 nan 8.230 nan 0.000 0.432 319 K N 0.242 120.659 120.400 0.028 0.000 2.063 319 K HA -0.267 4.051 4.320 -0.004 0.000 0.208 319 K C 2.096 178.736 176.600 0.067 0.000 1.048 319 K CA 1.715 58.015 56.287 0.021 0.000 0.928 319 K CB -0.045 32.528 32.500 0.121 0.000 0.713 319 K HN 0.273 nan 8.250 nan 0.000 0.442 320 E N 0.388 120.649 120.200 0.103 0.000 2.038 320 E HA -0.237 4.110 4.350 -0.004 0.000 0.195 320 E C 2.137 178.817 176.600 0.134 0.000 1.000 320 E CA 1.457 57.921 56.400 0.106 0.000 0.803 320 E CB 0.072 29.835 29.700 0.105 0.000 0.750 320 E HN 0.254 nan 8.360 nan 0.000 0.448 321 R N -0.026 120.581 120.500 0.178 0.000 2.091 321 R HA -0.125 4.212 4.340 -0.004 0.000 0.238 321 R C 2.374 178.903 176.300 0.381 0.000 1.136 321 R CA 1.393 57.658 56.100 0.275 0.000 0.959 321 R CB -0.337 30.113 30.300 0.251 0.000 0.856 321 R HN 0.175 nan 8.270 nan 0.000 0.437 322 A N 0.720 123.695 122.820 0.260 0.000 1.930 322 A HA -0.111 4.207 4.320 -0.004 0.000 0.217 322 A C 2.124 179.759 177.584 0.085 0.000 1.175 322 A CA 1.111 53.159 52.037 0.018 0.000 0.627 322 A CB -0.449 18.344 19.000 -0.345 0.000 0.815 322 A HN 0.188 nan 8.150 nan 0.000 0.443 323 L N -0.910 120.349 121.223 0.060 0.000 2.027 323 L HA -0.159 4.178 4.340 -0.004 0.000 0.206 323 L C 3.114 180.002 176.870 0.031 0.000 1.074 323 L CA 1.083 55.942 54.840 0.032 0.000 0.745 323 L CB -0.484 41.597 42.059 0.036 0.000 0.898 323 L HN 0.425 nan 8.230 nan 0.000 0.433 324 A N -0.214 122.655 122.820 0.082 0.000 1.902 324 A HA -0.265 4.053 4.320 -0.004 0.000 0.217 324 A C 2.156 179.674 177.584 -0.110 0.000 1.181 324 A CA 1.509 53.591 52.037 0.075 0.000 0.623 324 A CB -0.819 18.304 19.000 0.205 0.000 0.818 324 A HN 0.430 nan 8.150 nan 0.000 0.443 325 F N 0.858 120.600 119.950 -0.347 0.000 2.069 325 F HA -0.181 4.343 4.527 -0.004 0.000 0.298 325 F C 2.202 177.826 175.800 -0.294 0.000 1.113 325 F CA 1.972 59.592 58.000 -0.633 0.000 1.214 325 F CB -0.198 38.710 39.000 -0.154 0.000 0.978 325 F HN 0.052 nan 8.300 nan 0.000 0.474 326 R N 0.697 120.929 120.500 -0.448 0.000 2.148 326 R HA 0.110 4.447 4.340 -0.004 0.000 0.223 326 R C 2.258 178.420 176.300 -0.231 0.000 1.088 326 R CA 0.990 56.821 56.100 -0.448 0.000 0.985 326 R CB -1.554 28.597 30.300 -0.249 0.000 0.880 326 R HN 0.457 nan 8.270 nan 0.000 0.451 327 A N 0.990 123.722 122.820 -0.147 0.000 2.067 327 A HA -0.066 4.252 4.320 -0.004 0.000 0.217 327 A C 0.660 178.214 177.584 -0.051 0.000 1.156 327 A CA 0.084 52.080 52.037 -0.068 0.000 0.683 327 A CB -0.179 18.805 19.000 -0.026 0.000 0.808 327 A HN 0.107 nan 8.150 nan 0.000 0.455 328 D N 0.016 120.369 120.400 -0.077 0.000 2.434 328 D HA 0.149 4.787 4.640 -0.004 0.000 0.252 328 D C -1.702 174.603 176.300 0.007 0.000 1.185 328 D CA -1.825 52.176 54.000 0.002 0.000 0.886 328 D CB 1.152 41.981 40.800 0.049 0.000 1.148 328 D HN 0.037 nan 8.370 nan 0.000 0.483 329 P HA -0.082 nan 4.420 nan 0.000 0.218 329 P C 0.792 178.127 177.300 0.057 0.000 1.149 329 P CA 1.035 64.158 63.100 0.039 0.000 0.817 329 P CB 0.306 32.027 31.700 0.035 0.000 0.785 330 E N -0.605 119.643 120.200 0.079 0.000 2.106 330 E HA -0.103 4.244 4.350 -0.004 0.000 0.192 330 E C 1.934 178.597 176.600 0.104 0.000 0.984 330 E CA 0.949 57.406 56.400 0.095 0.000 0.806 330 E CB -0.604 29.163 29.700 0.112 0.000 0.750 330 E HN 0.034 nan 8.360 nan 0.000 0.458 331 V N 1.357 121.327 119.914 0.094 0.000 2.358 331 V HA -0.274 3.843 4.120 -0.004 0.000 0.246 331 V C 2.261 178.375 176.094 0.034 0.000 1.047 331 V CA 1.758 64.091 62.300 0.056 0.000 1.035 331 V CB -0.512 31.253 31.823 -0.096 0.000 0.658 331 V HN 0.256 nan 8.190 nan 0.000 0.452 332 Q N -0.315 119.509 119.800 0.039 0.000 2.050 332 Q HA -0.269 4.068 4.340 -0.004 0.000 0.202 332 Q C 2.386 178.497 176.000 0.184 0.000 0.980 332 Q CA 1.981 57.861 55.803 0.128 0.000 0.840 332 Q CB -0.189 28.601 28.738 0.087 0.000 0.898 332 Q HN 0.724 nan 8.270 nan 0.000 0.424 333 E N 0.383 120.657 120.200 0.122 0.000 2.051 333 E HA -0.206 4.141 4.350 -0.004 0.000 0.192 333 E C 1.974 178.644 176.600 0.116 0.000 0.991 333 E CA 0.949 57.416 56.400 0.112 0.000 0.799 333 E CB -0.076 29.671 29.700 0.078 0.000 0.748 333 E HN 0.326 nan 8.360 nan 0.000 0.449 334 A N 1.039 123.925 122.820 0.109 0.000 1.917 334 A HA -0.235 4.082 4.320 -0.004 0.000 0.219 334 A C 2.222 179.871 177.584 0.109 0.000 1.182 334 A CA 1.993 54.096 52.037 0.111 0.000 0.633 334 A CB -0.614 18.468 19.000 0.136 0.000 0.819 334 A HN 0.327 nan 8.150 nan 0.000 0.448 335 M N -1.047 118.609 119.600 0.093 0.000 2.149 335 M HA -0.179 4.299 4.480 -0.004 0.000 0.261 335 M C 2.310 178.599 176.300 -0.019 0.000 1.064 335 M CA 1.897 57.189 55.300 -0.014 0.000 1.102 335 M CB -0.301 32.197 32.600 -0.171 0.000 1.369 335 M HN 0.392 nan 8.290 nan 0.000 0.408 336 K N -0.192 120.325 120.400 0.195 0.000 2.025 336 K HA -0.121 4.196 4.320 -0.004 0.000 0.207 336 K C 1.856 178.545 176.600 0.148 0.000 1.049 336 K CA 1.790 58.253 56.287 0.294 0.000 0.933 336 K CB -0.112 32.559 32.500 0.286 0.000 0.714 336 K HN 0.282 nan 8.250 nan 0.000 0.438 337 T N 0.644 115.255 114.554 0.094 0.000 2.684 337 T HA -0.097 4.250 4.350 -0.004 0.000 0.267 337 T C 1.846 176.550 174.700 0.006 0.000 1.036 337 T CA 1.720 63.841 62.100 0.035 0.000 1.148 337 T CB -0.179 68.701 68.868 0.020 0.000 0.863 337 T HN 0.175 nan 8.240 nan 0.000 0.436 338 S N -0.027 115.700 115.700 0.045 0.000 2.555 338 S HA 0.272 4.740 4.470 -0.004 0.000 0.230 338 S C 1.755 176.476 174.600 0.201 0.000 0.978 338 S CA 0.607 58.849 58.200 0.071 0.000 0.934 338 S CB -0.310 63.003 63.200 0.188 0.000 0.766 338 S HN 0.809 nan 8.310 nan 0.000 0.533 339 G N 0.714 109.603 108.800 0.148 0.000 2.136 339 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.242 339 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.242 339 G C 0.768 175.729 174.900 0.102 0.000 0.989 339 G CA 0.320 45.522 45.100 0.170 0.000 0.682 339 G HN 0.395 nan 8.290 nan 0.000 0.522 340 V N -0.401 119.490 119.914 -0.038 0.000 2.332 340 V HA -0.174 3.943 4.120 -0.004 0.000 0.248 340 V C 2.456 178.406 176.094 -0.240 0.000 1.055 340 V CA 2.713 64.880 62.300 -0.222 0.000 1.038 340 V CB -0.702 30.866 31.823 -0.424 0.000 0.651 340 V HN 0.408 nan 8.190 nan 0.000 0.450 341 F N 0.263 120.263 119.950 0.083 0.000 2.234 341 F HA 0.010 4.534 4.527 -0.005 0.000 0.296 341 F C 2.444 178.279 175.800 0.060 0.000 1.089 341 F CA 1.210 59.247 58.000 0.062 0.000 1.343 341 F CB -0.675 38.355 39.000 0.050 0.000 1.040 341 F HN 0.156 nan 8.300 nan 0.000 0.498 342 E N 0.656 120.985 120.200 0.215 0.000 2.153 342 E HA -0.221 4.126 4.350 -0.004 0.000 0.194 342 E C 2.177 178.845 176.600 0.113 0.000 0.988 342 E CA 0.691 57.182 56.400 0.152 0.000 0.811 342 E CB -0.205 29.580 29.700 0.141 0.000 0.746 342 E HN 0.284 nan 8.360 nan 0.000 0.466 343 L N 0.516 121.793 121.223 0.091 0.000 2.127 343 L HA -0.076 4.261 4.340 -0.004 0.000 0.211 343 L C 2.123 179.018 176.870 0.042 0.000 1.089 343 L CA 2.187 57.057 54.840 0.051 0.000 0.757 343 L CB -0.843 41.226 42.059 0.016 0.000 0.899 343 L HN 0.217 nan 8.230 nan 0.000 0.434 344 G N -1.297 107.546 108.800 0.071 0.000 2.509 344 G HA2 -0.147 3.810 3.960 -0.004 0.000 0.218 344 G HA3 -0.147 3.810 3.960 -0.004 0.000 0.218 344 G C 0.510 175.448 174.900 0.063 0.000 1.124 344 G CA 0.048 45.192 45.100 0.073 0.000 0.776 344 G HN 0.499 nan 8.290 nan 0.000 0.547 345 E N 1.258 121.497 120.200 0.064 0.000 2.313 345 E HA 0.355 4.702 4.350 -0.004 0.000 0.276 345 E C 0.474 177.096 176.600 0.036 0.000 1.031 345 E CA -0.335 56.096 56.400 0.052 0.000 0.857 345 E CB 0.858 30.592 29.700 0.056 0.000 1.040 345 E HN 0.198 nan 8.360 nan 0.000 0.408 346 T N 0.198 114.769 114.554 0.029 0.000 2.903 346 T HA -0.011 4.337 4.350 -0.004 0.000 0.314 346 T C 1.091 175.801 174.700 0.016 0.000 1.078 346 T CA -0.395 61.717 62.100 0.020 0.000 1.114 346 T CB 1.058 69.936 68.868 0.017 0.000 0.987 346 T HN 0.356 nan 8.240 nan 0.000 0.548 347 T N 1.729 116.287 114.554 0.007 0.000 2.777 347 T HA 0.096 4.444 4.350 -0.004 0.000 0.266 347 T C 0.882 175.580 174.700 -0.003 0.000 1.040 347 T CA 0.767 62.867 62.100 -0.000 0.000 1.141 347 T CB -0.328 68.533 68.868 -0.013 0.000 0.868 347 T HN 0.438 nan 8.240 nan 0.000 0.444 348 L N 2.026 123.247 121.223 -0.004 0.000 2.399 348 L HA 0.321 4.658 4.340 -0.004 0.000 0.266 348 L C 0.394 177.266 176.870 0.003 0.000 1.114 348 L CA -0.891 53.946 54.840 -0.005 0.000 0.804 348 L CB 0.526 42.580 42.059 -0.008 0.000 1.146 348 L HN 0.162 nan 8.230 nan 0.000 0.451 349 N N 0.956 119.658 118.700 0.004 0.000 2.493 349 N HA 0.302 5.040 4.740 -0.004 0.000 0.275 349 N C -0.230 175.283 175.510 0.006 0.000 1.186 349 N CA -0.499 52.556 53.050 0.008 0.000 0.978 349 N CB 1.194 39.687 38.487 0.010 0.000 1.184 349 N HN 0.665 nan 8.380 nan 0.000 0.487 350 A N 0.219 123.044 122.820 0.007 0.000 2.580 350 A HA 0.342 4.659 4.320 -0.004 0.000 0.244 350 A C 1.456 179.042 177.584 0.004 0.000 1.045 350 A CA 0.846 52.886 52.037 0.005 0.000 0.761 350 A CB -0.991 18.013 19.000 0.006 0.000 0.962 350 A HN 0.965 nan 8.150 nan 0.000 0.512 351 G N 1.300 110.101 108.800 0.002 0.000 2.328 351 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.256 351 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.256 351 G C 0.390 175.289 174.900 -0.001 0.000 1.014 351 G CA 0.749 45.849 45.100 0.000 0.000 0.620 351 G HN 1.153 nan 8.290 nan 0.000 0.530 352 E N 1.463 121.663 120.200 -0.001 0.000 2.415 352 E HA 0.446 4.794 4.350 -0.004 0.000 0.262 352 E C 0.890 177.486 176.600 -0.007 0.000 1.038 352 E CA 0.425 56.823 56.400 -0.003 0.000 0.921 352 E CB 0.319 30.018 29.700 -0.003 0.000 0.950 352 E HN 0.622 nan 8.360 nan 0.000 0.438 353 S N 2.439 118.133 115.700 -0.010 0.000 2.704 353 S HA 0.580 5.047 4.470 -0.004 0.000 0.305 353 S C 0.873 175.460 174.600 -0.022 0.000 1.107 353 S CA -0.292 57.900 58.200 -0.014 0.000 0.993 353 S CB 1.664 64.857 63.200 -0.012 0.000 1.110 353 S HN 0.624 nan 8.310 nan 0.000 0.534 354 A N 1.531 124.335 122.820 -0.027 0.000 1.873 354 A HA 0.064 4.381 4.320 -0.004 0.000 0.218 354 A C 2.396 179.955 177.584 -0.042 0.000 1.193 354 A CA 2.299 54.312 52.037 -0.040 0.000 0.629 354 A CB -1.811 17.164 19.000 -0.042 0.000 0.826 354 A HN 1.481 nan 8.150 nan 0.000 0.447 355 A N 0.029 122.830 122.820 -0.031 0.000 1.908 355 A HA -0.218 4.099 4.320 -0.004 0.000 0.218 355 A C 1.761 179.334 177.584 -0.018 0.000 1.181 355 A CA 1.968 53.990 52.037 -0.025 0.000 0.627 355 A CB -0.688 18.302 19.000 -0.017 0.000 0.818 355 A HN 0.533 nan 8.150 nan 0.000 0.445 356 D N -0.247 120.145 120.400 -0.013 0.000 2.104 356 D HA -0.163 4.474 4.640 -0.004 0.000 0.194 356 D C 1.873 178.168 176.300 -0.007 0.000 0.994 356 D CA 1.532 55.528 54.000 -0.006 0.000 0.830 356 D CB -0.639 40.159 40.800 -0.003 0.000 0.959 356 D HN 0.388 nan 8.370 nan 0.000 0.452 357 L N 0.468 121.678 121.223 -0.021 0.000 2.042 357 L HA -0.147 4.191 4.340 -0.004 0.000 0.210 357 L C 2.297 179.146 176.870 -0.034 0.000 1.076 357 L CA 1.507 56.330 54.840 -0.029 0.000 0.749 357 L CB -0.466 41.564 42.059 -0.048 0.000 0.893 357 L HN -0.034 nan 8.230 nan 0.000 0.432 358 M N -0.524 119.043 119.600 -0.055 0.000 2.073 358 M HA -0.268 4.209 4.480 -0.004 0.000 0.258 358 M C 1.761 178.068 176.300 0.011 0.000 1.070 358 M CA 2.514 57.769 55.300 -0.075 0.000 1.103 358 M CB -0.733 31.823 32.600 -0.074 0.000 1.321 358 M HN 0.426 nan 8.290 nan 0.000 0.405 359 N N -0.321 118.393 118.700 0.023 0.000 2.412 359 N HA -0.054 4.684 4.740 -0.004 0.000 0.184 359 N C 0.051 175.596 175.510 0.059 0.000 1.101 359 N CA -0.199 52.880 53.050 0.049 0.000 0.881 359 N CB 0.074 38.580 38.487 0.032 0.000 0.969 359 N HN 0.194 nan 8.380 nan 0.000 0.459 360 D N 0.594 121.026 120.400 0.053 0.000 2.389 360 D HA -0.021 4.616 4.640 -0.004 0.000 0.263 360 D C 0.877 177.233 176.300 0.093 0.000 1.255 360 D CA 0.325 54.360 54.000 0.058 0.000 0.914 360 D CB 0.902 41.728 40.800 0.044 0.000 1.116 360 D HN -0.073 nan 8.370 nan 0.000 0.502 361 S N 2.961 118.713 115.700 0.088 0.000 2.447 361 S HA -0.095 4.372 4.470 -0.004 0.000 0.233 361 S C 1.800 176.466 174.600 0.110 0.000 1.006 361 S CA 1.035 59.292 58.200 0.096 0.000 0.957 361 S CB -0.065 63.173 63.200 0.064 0.000 0.773 361 S HN 0.588 nan 8.310 nan 0.000 0.507 362 A N 0.009 122.896 122.820 0.111 0.000 2.119 362 A HA 0.186 4.504 4.320 -0.004 0.000 0.216 362 A C 2.160 179.859 177.584 0.192 0.000 1.152 362 A CA 1.258 53.383 52.037 0.146 0.000 0.708 362 A CB -0.367 18.700 19.000 0.111 0.000 0.805 362 A HN 0.505 nan 8.150 nan 0.000 0.460 363 S N -2.519 113.253 115.700 0.120 0.000 2.517 363 S HA 0.320 4.787 4.470 -0.004 0.000 0.214 363 S C 0.768 175.394 174.600 0.043 0.000 0.991 363 S CA 0.388 58.592 58.200 0.006 0.000 0.906 363 S CB -0.027 63.167 63.200 -0.010 0.000 0.789 363 S HN 0.638 nan 8.310 nan 0.000 0.513 364 F N 0.749 120.687 119.950 -0.020 0.000 1.835 364 F HA 0.473 4.997 4.527 -0.004 0.000 0.231 364 F C 1.899 177.752 175.800 0.088 0.000 1.216 364 F CA 0.485 58.487 58.000 0.002 0.000 1.310 364 F CB -0.676 38.307 39.000 -0.028 0.000 1.827 364 F HN -0.028 nan 8.300 nan 0.000 0.352 365 A N 0.291 123.047 122.820 -0.107 0.000 1.917 365 A HA 0.030 4.348 4.320 -0.004 0.000 0.219 365 A C 1.901 179.430 177.584 -0.092 0.000 1.182 365 A CA 1.919 53.851 52.037 -0.175 0.000 0.633 365 A CB -1.614 17.379 19.000 -0.013 0.000 0.819 365 A HN 0.649 nan 8.150 nan 0.000 0.448 366 G N -2.092 106.715 108.800 0.012 0.000 3.936 366 G HA2 0.422 4.379 3.960 -0.004 0.000 0.296 366 G HA3 0.422 4.379 3.960 -0.004 0.000 0.296 366 G C -0.290 174.661 174.900 0.085 0.000 1.121 366 G CA -0.380 44.736 45.100 0.027 0.000 0.899 366 G HN 0.243 nan 8.290 nan 0.000 0.542 367 F N 1.434 121.345 119.950 -0.065 0.000 2.404 367 F HA 0.461 4.985 4.527 -0.004 0.000 0.345 367 F C -0.405 175.370 175.800 -0.041 0.000 1.110 367 F CA -1.663 56.319 58.000 -0.031 0.000 1.130 367 F CB 1.683 40.682 39.000 -0.002 0.000 1.129 367 F HN 0.018 nan 8.300 nan 0.000 0.500 368 D N 5.061 125.073 120.400 -0.645 0.000 2.456 368 D HA 0.332 4.970 4.640 -0.004 0.000 0.219 368 D C 0.691 176.615 176.300 -0.628 0.000 1.126 368 D CA 0.127 53.852 54.000 -0.457 0.000 0.890 368 D CB 1.230 41.847 40.800 -0.305 0.000 1.025 368 D HN 0.662 nan 8.370 nan 0.000 0.511 369 A N 4.505 127.156 122.820 -0.282 0.000 1.898 369 A HA -0.150 4.167 4.320 -0.004 0.000 0.216 369 A C 1.874 179.424 177.584 -0.057 0.000 1.181 369 A CA 0.980 52.997 52.037 -0.033 0.000 0.620 369 A CB -0.204 18.889 19.000 0.156 0.000 0.819 369 A HN 0.558 nan 8.150 nan 0.000 0.442 370 E N 0.502 120.657 120.200 -0.075 0.000 2.051 370 E HA -0.159 4.189 4.350 -0.004 0.000 0.192 370 E C 2.299 178.848 176.600 -0.085 0.000 0.991 370 E CA 1.342 57.708 56.400 -0.057 0.000 0.799 370 E CB -0.960 28.708 29.700 -0.053 0.000 0.748 370 E HN 0.563 nan 8.360 nan 0.000 0.449 371 A N 1.967 124.702 122.820 -0.141 0.000 1.877 371 A HA -0.067 4.250 4.320 -0.004 0.000 0.216 371 A C 2.509 180.012 177.584 -0.135 0.000 1.186 371 A CA 2.339 54.291 52.037 -0.142 0.000 0.620 371 A CB -0.776 18.120 19.000 -0.172 0.000 0.822 371 A HN 0.288 nan 8.150 nan 0.000 0.443 372 A N -0.122 122.592 122.820 -0.177 0.000 1.940 372 A HA 0.114 4.432 4.320 -0.004 0.000 0.219 372 A C 2.416 179.998 177.584 -0.003 0.000 1.176 372 A CA 2.064 54.055 52.037 -0.076 0.000 0.631 372 A CB -0.972 18.010 19.000 -0.030 0.000 0.814 372 A HN 1.180 nan 8.150 nan 0.000 0.446 373 A N -0.584 122.245 122.820 0.015 0.000 2.125 373 A HA -0.106 4.212 4.320 -0.004 0.000 0.219 373 A C 1.778 179.368 177.584 0.009 0.000 1.156 373 A CA 1.477 53.542 52.037 0.047 0.000 0.671 373 A CB -0.306 18.723 19.000 0.048 0.000 0.794 373 A HN 0.499 nan 8.150 nan 0.000 0.459 374 E N -0.208 119.968 120.200 -0.039 0.000 2.285 374 E HA -0.066 4.281 4.350 -0.004 0.000 0.194 374 E C 0.986 177.521 176.600 -0.109 0.000 0.997 374 E CA -0.042 56.323 56.400 -0.059 0.000 0.845 374 E CB -0.272 29.390 29.700 -0.063 0.000 0.782 374 E HN 0.635 nan 8.360 nan 0.000 0.491 375 R N 2.582 122.975 120.500 -0.178 0.000 2.494 375 R HA -0.098 4.240 4.340 -0.004 0.000 0.291 375 R C 0.090 176.166 176.300 -0.373 0.000 0.953 375 R CA 0.132 56.022 56.100 -0.349 0.000 1.098 375 R CB 0.071 30.001 30.300 -0.617 0.000 0.911 375 R HN -0.168 nan 8.270 nan 0.000 0.407 376 N N 4.712 123.223 118.700 -0.315 0.000 2.415 376 N HA 0.015 4.752 4.740 -0.004 0.000 0.246 376 N C -0.171 175.123 175.510 -0.361 0.000 1.078 376 N CA -0.093 52.825 53.050 -0.220 0.000 0.942 376 N CB 0.266 38.675 38.487 -0.130 0.000 1.140 376 N HN 0.520 nan 8.380 nan 0.000 0.501 377 F N 3.167 122.931 119.950 -0.311 0.000 2.502 377 F HA 0.135 4.659 4.527 -0.004 0.000 0.298 377 F C 1.864 177.303 175.800 -0.601 0.000 1.111 377 F CA 0.760 58.380 58.000 -0.632 0.000 1.445 377 F CB -0.308 37.919 39.000 -1.288 0.000 1.081 377 F HN 0.658 nan 8.300 nan 0.000 0.558 378 A N -0.642 122.069 122.820 -0.182 0.000 2.822 378 A HA -0.265 4.052 4.320 -0.004 0.000 0.287 378 A C 1.083 178.703 177.584 0.060 0.000 1.479 378 A CA 0.769 52.776 52.037 -0.049 0.000 0.779 378 A CB -2.644 16.335 19.000 -0.034 0.000 1.022 378 A HN 0.331 nan 8.150 nan 0.000 0.532 379 F N -0.829 119.196 119.950 0.125 0.000 2.259 379 F HA 0.011 4.535 4.527 -0.005 0.000 0.298 379 F C 2.167 178.013 175.800 0.076 0.000 1.088 379 F CA 1.226 59.280 58.000 0.091 0.000 1.358 379 F CB -0.541 38.495 39.000 0.061 0.000 1.040 379 F HN 0.481 nan 8.300 nan 0.000 0.505 380 I N -0.437 120.271 120.570 0.231 0.000 2.163 380 I HA -0.260 3.908 4.170 -0.004 0.000 0.240 380 I C 2.705 178.903 176.117 0.136 0.000 1.081 380 I CA 1.216 62.605 61.300 0.150 0.000 1.353 380 I CB -0.531 37.533 38.000 0.106 0.000 1.054 380 I HN -0.021 nan 8.210 nan 0.000 0.407 381 R N 0.868 121.444 120.500 0.127 0.000 2.096 381 R HA -0.237 4.101 4.340 -0.004 0.000 0.240 381 R C 2.394 178.790 176.300 0.161 0.000 1.139 381 R CA 1.866 58.037 56.100 0.118 0.000 0.952 381 R CB -0.431 29.925 30.300 0.093 0.000 0.854 381 R HN 0.224 nan 8.270 nan 0.000 0.436 382 L N 1.422 122.767 121.223 0.203 0.000 2.083 382 L HA -0.165 4.172 4.340 -0.004 0.000 0.209 382 L C 1.802 178.837 176.870 0.276 0.000 1.083 382 L CA 1.965 56.962 54.840 0.261 0.000 0.752 382 L CB -0.777 41.458 42.059 0.293 0.000 0.899 382 L HN 0.202 nan 8.230 nan 0.000 0.433 383 N N -1.180 117.650 118.700 0.217 0.000 2.142 383 N HA -0.233 4.504 4.740 -0.004 0.000 0.186 383 N C 1.903 177.495 175.510 0.137 0.000 1.023 383 N CA 1.121 54.280 53.050 0.182 0.000 0.852 383 N CB -0.126 38.435 38.487 0.123 0.000 0.998 383 N HN 0.360 nan 8.380 nan 0.000 0.424 384 Q N 0.450 120.318 119.800 0.113 0.000 2.096 384 Q HA -0.051 4.286 4.340 -0.004 0.000 0.204 384 Q C 1.874 177.924 176.000 0.083 0.000 0.982 384 Q CA 1.479 57.327 55.803 0.074 0.000 0.850 384 Q CB -0.413 28.366 28.738 0.068 0.000 0.901 384 Q HN 0.502 nan 8.270 nan 0.000 0.422 385 L N -0.600 120.719 121.223 0.161 0.000 2.046 385 L HA -0.137 4.200 4.340 -0.004 0.000 0.208 385 L C 2.385 179.410 176.870 0.258 0.000 1.077 385 L CA 1.028 56.018 54.840 0.250 0.000 0.747 385 L CB -0.796 41.462 42.059 0.332 0.000 0.896 385 L HN 0.277 nan 8.230 nan 0.000 0.432 386 A N 0.559 123.442 122.820 0.106 0.000 1.877 386 A HA -0.182 4.136 4.320 -0.004 0.000 0.216 386 A C 2.170 179.509 177.584 -0.408 0.000 1.186 386 A CA 1.492 53.272 52.037 -0.428 0.000 0.620 386 A CB -0.512 18.257 19.000 -0.385 0.000 0.822 386 A HN 0.278 nan 8.150 nan 0.000 0.443 387 I N 0.237 120.675 120.570 -0.220 0.000 2.179 387 I HA -0.235 3.932 4.170 -0.004 0.000 0.242 387 I C 2.264 178.250 176.117 -0.218 0.000 1.088 387 I CA 1.670 62.827 61.300 -0.237 0.000 1.357 387 I CB -1.908 36.020 38.000 -0.121 0.000 1.051 387 I HN 0.463 nan 8.210 nan 0.000 0.409 388 E N -0.291 119.829 120.200 -0.133 0.000 2.110 388 E HA -0.216 4.131 4.350 -0.004 0.000 0.193 388 E C 2.222 178.690 176.600 -0.220 0.000 0.988 388 E CA 0.870 57.180 56.400 -0.149 0.000 0.804 388 E CB -0.160 29.473 29.700 -0.111 0.000 0.745 388 E HN 0.567 nan 8.360 nan 0.000 0.458 389 H N 0.208 119.204 119.070 -0.124 0.000 2.326 389 H HA -0.098 4.455 4.556 -0.004 0.000 0.301 389 H C 2.328 177.516 175.328 -0.232 0.000 1.081 389 H CA 1.154 57.149 56.048 -0.088 0.000 1.334 389 H CB -0.136 29.662 29.762 0.060 0.000 1.385 389 H HN 0.126 nan 8.280 nan 0.000 0.504 390 L N 1.161 122.127 121.223 -0.429 0.000 2.079 390 L HA -0.132 4.205 4.340 -0.004 0.000 0.210 390 L C 2.010 178.696 176.870 -0.307 0.000 1.081 390 L CA 1.353 55.827 54.840 -0.610 0.000 0.752 390 L CB -0.650 40.757 42.059 -1.085 0.000 0.896 390 L HN 0.150 nan 8.230 nan 0.000 0.433 391 L N -0.190 120.895 121.223 -0.231 0.000 2.610 391 L HA 0.178 4.516 4.340 -0.004 0.000 0.232 391 L C 1.337 178.140 176.870 -0.111 0.000 1.149 391 L CA 0.494 55.242 54.840 -0.153 0.000 0.872 391 L CB -1.129 40.848 42.059 -0.136 0.000 0.992 391 L HN 0.566 nan 8.230 nan 0.000 0.447 392 G N 0.660 109.398 108.800 -0.103 0.000 2.295 392 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.287 392 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.287 392 G C 0.851 175.704 174.900 -0.078 0.000 1.055 392 G CA 0.667 45.729 45.100 -0.063 0.000 0.922 392 G HN 0.418 nan 8.290 nan 0.000 0.503 393 S N -1.353 114.274 115.700 -0.121 0.000 2.517 393 S HA 0.296 4.763 4.470 -0.004 0.000 0.214 393 S C 1.472 175.985 174.600 -0.144 0.000 0.991 393 S CA 0.543 58.674 58.200 -0.115 0.000 0.906 393 S CB 0.208 63.341 63.200 -0.112 0.000 0.789 393 S HN 0.639 nan 8.310 nan 0.000 0.513 394 R N 0.000 120.357 120.500 -0.239 0.000 2.786 394 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 394 R CA 0.000 55.943 56.100 -0.261 0.000 0.921 394 R CB 0.000 29.901 30.300 -0.665 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535