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 3h8f_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVVKSVAA ASVKTATLVI PVGENRKLGA VAKAVDLASE GAISAVLKRG DATA SEQUENCE DLAGKPGQTL LLQNLQGLKA ERVLLVGSGK DEALGDRTWR KLVASVAGVL DATA SEQUENCE KGLNGADAVL ALDDVAVNNR DAHYGKYRLL AETLLDGEYV FDRFKSQKVE DATA SEQUENCE PRALKKVTLL ADKAGQAEVE RAVKHASAIA TGMAFTRDLG NLPPNLCHPS DATA SEQUENCE FLAEQAKELG KAHKALKVEV LDEKKIKDLG MGAFYAVGQG SDQPPRLIVL DATA SEQUENCE NYQGGKKADK PFVLVGKGIT FDTGGISLKP GAGMDEMKYD MCGAASVFGT DATA SEQUENCE LRAVLELQLP VNLVCLLACA ENMPSGGATR PGDIVTTMSG QTVEILNTDA DATA SEQUENCE EGRLVLCDTL TYAERFKPQA VIDIATLTGA CIVALGSHTT GLMGNNDDLV DATA SEQUENCE GQLLDAGKRA DDRAWQLPLF DEYQEQLDSP FADMGNIGGP KAGTITAGCF DATA SEQUENCE LSRFAKAYNW AHMDIAGTAW ISGGKDKGAT GRPVPLLTQY LLDRAGA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 E N 4.196 124.400 120.200 0.008 0.000 2.216 2 E HA 0.602 4.952 4.350 0.000 0.000 0.279 2 E C -2.103 174.500 176.600 0.006 0.000 0.997 2 E CA -0.784 55.620 56.400 0.007 0.000 0.817 2 E CB 1.730 31.432 29.700 0.003 0.000 1.096 2 E HN 0.722 nan 8.360 nan 0.000 0.393 3 L N 5.955 127.181 121.223 0.006 0.000 2.349 3 L HA 0.420 4.760 4.340 0.000 0.000 0.278 3 L C -1.019 175.847 176.870 -0.006 0.000 0.996 3 L CA -0.756 54.086 54.840 0.002 0.000 0.825 3 L CB 1.536 43.600 42.059 0.008 0.000 1.243 3 L HN 0.540 nan 8.230 nan 0.000 0.412 4 V N 2.802 122.708 119.914 -0.013 0.000 3.102 4 V HA 0.840 4.961 4.120 0.000 0.000 0.312 4 V C -1.053 175.018 176.094 -0.039 0.000 1.135 4 V CA -0.791 61.496 62.300 -0.022 0.000 1.022 4 V CB 2.163 33.975 31.823 -0.017 0.000 1.056 4 V HN 0.339 nan 8.190 nan 0.000 0.436 5 V N 2.279 122.163 119.914 -0.050 0.000 2.495 5 V HA 0.655 4.775 4.120 0.000 0.000 0.298 5 V C -0.048 176.013 176.094 -0.055 0.000 1.031 5 V CA -0.533 61.723 62.300 -0.073 0.000 0.871 5 V CB 1.350 33.115 31.823 -0.097 0.000 0.988 5 V HN 1.040 nan 8.190 nan 0.000 0.432 6 K N 1.742 122.111 120.400 -0.051 0.000 2.444 6 K HA 0.583 4.903 4.320 0.000 0.000 0.252 6 K C 0.059 176.639 176.600 -0.034 0.000 0.993 6 K CA -0.543 55.723 56.287 -0.035 0.000 0.847 6 K CB 2.276 34.763 32.500 -0.022 0.000 1.340 6 K HN 0.673 nan 8.250 nan 0.000 0.446 7 S N -1.052 114.633 115.700 -0.025 0.000 2.664 7 S HA 0.112 4.583 4.470 0.000 0.000 0.245 7 S C 0.517 175.112 174.600 -0.007 0.000 1.019 7 S CA -0.662 57.527 58.200 -0.018 0.000 0.996 7 S CB -0.533 62.651 63.200 -0.026 0.000 0.878 7 S HN 0.378 nan 8.310 nan 0.000 0.493 8 V N -0.745 119.166 119.914 -0.005 0.000 3.336 8 V HA 0.872 4.992 4.120 0.000 0.000 0.304 8 V C 0.606 176.703 176.094 0.006 0.000 1.073 8 V CA -0.810 61.490 62.300 0.000 0.000 1.074 8 V CB 0.159 31.982 31.823 -0.001 0.000 1.161 8 V HN 0.453 nan 8.190 nan 0.000 0.460 9 A N 1.275 124.100 122.820 0.008 0.000 2.450 9 A HA 0.644 4.964 4.320 0.000 0.000 0.255 9 A C 1.548 179.141 177.584 0.014 0.000 1.096 9 A CA 0.193 52.237 52.037 0.012 0.000 0.778 9 A CB 0.204 19.211 19.000 0.011 0.000 1.031 9 A HN 1.938 nan 8.150 nan 0.000 0.494 10 A N 3.033 125.865 122.820 0.019 0.000 1.917 10 A HA 0.010 4.330 4.320 0.000 0.000 0.219 10 A C 2.339 179.934 177.584 0.017 0.000 1.182 10 A CA 2.483 54.533 52.037 0.022 0.000 0.633 10 A CB -1.010 18.007 19.000 0.029 0.000 0.819 10 A HN 1.825 nan 8.150 nan 0.000 0.448 11 A N -0.228 122.601 122.820 0.016 0.000 2.131 11 A HA -0.044 4.276 4.320 0.000 0.000 0.220 11 A C 2.373 179.964 177.584 0.010 0.000 1.158 11 A CA 2.291 54.336 52.037 0.013 0.000 0.665 11 A CB -0.647 18.360 19.000 0.012 0.000 0.795 11 A HN 1.058 nan 8.150 nan 0.000 0.460 12 S N -0.729 114.976 115.700 0.010 0.000 2.475 12 S HA 0.146 4.616 4.470 0.000 0.000 0.224 12 S C 0.681 175.284 174.600 0.006 0.000 1.042 12 S CA 0.364 58.569 58.200 0.007 0.000 0.935 12 S CB -1.167 62.036 63.200 0.006 0.000 0.801 12 S HN 0.687 nan 8.310 nan 0.000 0.509 13 V N 1.410 121.328 119.914 0.007 0.000 2.655 13 V HA 0.410 4.530 4.120 0.000 0.000 0.300 13 V C 0.100 176.197 176.094 0.005 0.000 1.044 13 V CA -0.883 61.420 62.300 0.006 0.000 1.095 13 V CB 0.033 31.860 31.823 0.006 0.000 0.952 13 V HN 0.371 nan 8.190 nan 0.000 0.485 14 K N 2.677 123.079 120.400 0.004 0.000 2.312 14 K HA 0.526 4.846 4.320 0.000 0.000 0.287 14 K C -0.188 176.414 176.600 0.003 0.000 1.062 14 K CA 0.188 56.477 56.287 0.003 0.000 0.934 14 K CB 0.556 33.058 32.500 0.002 0.000 1.027 14 K HN 1.113 nan 8.250 nan 0.000 0.478 15 T N 1.790 116.347 114.554 0.004 0.000 2.886 15 T HA 0.413 4.763 4.350 0.000 0.000 0.330 15 T C 0.308 175.011 174.700 0.005 0.000 1.488 15 T CA -0.044 62.059 62.100 0.005 0.000 1.054 15 T CB 1.229 70.101 68.868 0.007 0.000 1.348 15 T HN 0.494 nan 8.240 nan 0.000 0.489 16 A N 1.915 124.737 122.820 0.004 0.000 1.898 16 A HA 0.317 4.637 4.320 0.000 0.000 0.216 16 A C 0.922 178.509 177.584 0.005 0.000 1.181 16 A CA 1.373 53.412 52.037 0.004 0.000 0.620 16 A CB -0.324 18.677 19.000 0.002 0.000 0.819 16 A HN 0.812 nan 8.150 nan 0.000 0.442 17 T N -0.434 114.124 114.554 0.007 0.000 2.971 17 T HA 0.504 4.854 4.350 0.000 0.000 0.304 17 T C -1.257 173.451 174.700 0.012 0.000 1.038 17 T CA -0.398 61.707 62.100 0.009 0.000 1.007 17 T CB 1.662 70.535 68.868 0.008 0.000 1.055 17 T HN 0.296 nan 8.240 nan 0.000 0.451 18 L N 4.187 125.419 121.223 0.015 0.000 2.313 18 L HA 0.820 5.160 4.340 0.000 0.000 0.283 18 L C -1.189 175.695 176.870 0.024 0.000 1.013 18 L CA -0.524 54.328 54.840 0.020 0.000 0.816 18 L CB 1.306 43.377 42.059 0.019 0.000 1.236 18 L HN 0.483 nan 8.230 nan 0.000 0.419 19 V N 6.710 126.643 119.914 0.032 0.000 2.417 19 V HA 0.566 4.686 4.120 0.000 0.000 0.291 19 V C 0.063 176.187 176.094 0.050 0.000 1.024 19 V CA -0.441 61.881 62.300 0.037 0.000 0.861 19 V CB 1.251 33.095 31.823 0.036 0.000 0.985 19 V HN 0.789 nan 8.190 nan 0.000 0.436 20 I N 3.190 123.788 120.570 0.047 0.000 2.828 20 I HA 0.831 5.001 4.170 0.000 0.000 0.302 20 I C -2.897 173.254 176.117 0.057 0.000 1.101 20 I CA -2.562 58.771 61.300 0.055 0.000 1.031 20 I CB 3.021 41.046 38.000 0.043 0.000 1.231 20 I HN 0.372 nan 8.210 nan 0.000 0.427 21 P HA 0.443 nan 4.420 nan 0.000 0.287 21 P C -1.131 176.196 177.300 0.044 0.000 1.270 21 P CA -0.605 62.534 63.100 0.065 0.000 0.844 21 P CB 2.480 34.230 31.700 0.084 0.000 1.068 22 V N 1.451 121.388 119.914 0.038 0.000 2.569 22 V HA 0.515 4.635 4.120 0.000 0.000 0.301 22 V C 0.842 176.950 176.094 0.023 0.000 1.044 22 V CA -0.534 61.782 62.300 0.027 0.000 0.874 22 V CB 1.634 33.470 31.823 0.022 0.000 1.002 22 V HN 0.827 nan 8.190 nan 0.000 0.424 23 G N 2.193 111.003 108.800 0.016 0.000 2.616 23 G HA2 0.311 4.271 3.960 0.000 0.000 0.268 23 G HA3 0.311 4.271 3.960 0.000 0.000 0.268 23 G C 0.537 175.442 174.900 0.009 0.000 1.213 23 G CA -0.213 44.894 45.100 0.011 0.000 0.926 23 G HN 0.780 nan 8.290 nan 0.000 0.523 24 E N -0.441 119.763 120.200 0.006 0.000 2.204 24 E HA -0.159 4.191 4.350 0.000 0.000 0.194 24 E C 1.892 178.494 176.600 0.003 0.000 0.989 24 E CA 0.640 57.043 56.400 0.005 0.000 0.824 24 E CB 0.083 29.784 29.700 0.003 0.000 0.756 24 E HN 0.477 nan 8.360 nan 0.000 0.477 25 N N 1.143 119.845 118.700 0.002 0.000 2.585 25 N HA -0.136 4.604 4.740 0.000 0.000 0.188 25 N C -0.313 175.199 175.510 0.003 0.000 1.102 25 N CA 0.455 53.505 53.050 0.001 0.000 0.920 25 N CB -0.040 38.447 38.487 0.000 0.000 0.963 25 N HN 0.035 nan 8.380 nan 0.000 0.447 26 R N -0.871 119.631 120.500 0.004 0.000 3.641 26 R HA -0.218 4.122 4.340 0.000 0.000 0.286 26 R C -0.327 175.976 176.300 0.006 0.000 1.153 26 R CA 0.605 56.708 56.100 0.006 0.000 0.775 26 R CB -2.098 28.205 30.300 0.006 0.000 1.215 26 R HN 0.356 nan 8.270 nan 0.000 0.474 27 K N 1.276 121.679 120.400 0.005 0.000 2.380 27 K HA 0.248 4.568 4.320 0.000 0.000 0.267 27 K C -0.285 176.320 176.600 0.007 0.000 0.990 27 K CA 0.239 56.529 56.287 0.004 0.000 0.946 27 K CB 0.461 32.962 32.500 0.001 0.000 0.937 27 K HN 0.162 nan 8.250 nan 0.000 0.491 28 L N 2.794 124.021 121.223 0.007 0.000 2.410 28 L HA 0.401 4.741 4.340 0.000 0.000 0.270 28 L C 0.558 177.433 176.870 0.007 0.000 0.983 28 L CA -1.085 53.761 54.840 0.010 0.000 0.822 28 L CB 1.998 44.064 42.059 0.011 0.000 1.285 28 L HN 0.844 nan 8.230 nan 0.000 0.409 29 G N 0.756 109.561 108.800 0.008 0.000 2.588 29 G HA2 0.401 4.361 3.960 0.000 0.000 0.278 29 G HA3 0.401 4.361 3.960 0.000 0.000 0.278 29 G C 0.998 175.905 174.900 0.011 0.000 1.307 29 G CA 0.204 45.308 45.100 0.006 0.000 1.016 29 G HN 0.801 nan 8.290 nan 0.000 0.503 30 A N -1.100 121.727 122.820 0.011 0.000 1.892 30 A HA -0.080 4.240 4.320 0.000 0.000 0.218 30 A C 2.564 180.160 177.584 0.020 0.000 1.188 30 A CA 2.306 54.352 52.037 0.015 0.000 0.631 30 A CB -0.837 18.173 19.000 0.016 0.000 0.822 30 A HN 0.545 nan 8.150 nan 0.000 0.447 31 V N -0.437 119.493 119.914 0.026 0.000 2.307 31 V HA -0.205 3.915 4.120 0.000 0.000 0.245 31 V C 3.033 179.144 176.094 0.028 0.000 1.045 31 V CA 1.965 64.284 62.300 0.032 0.000 1.024 31 V CB -1.143 30.706 31.823 0.044 0.000 0.651 31 V HN 0.634 nan 8.190 nan 0.000 0.449 32 A N -0.518 122.319 122.820 0.028 0.000 1.969 32 A HA -0.184 4.137 4.320 0.000 0.000 0.218 32 A C 2.265 179.860 177.584 0.019 0.000 1.169 32 A CA 1.639 53.691 52.037 0.025 0.000 0.635 32 A CB -0.334 18.681 19.000 0.025 0.000 0.810 32 A HN 0.555 nan 8.150 nan 0.000 0.445 33 K N -0.287 120.123 120.400 0.017 0.000 2.062 33 K HA 0.064 4.384 4.320 0.000 0.000 0.205 33 K C 2.322 178.929 176.600 0.013 0.000 1.051 33 K CA 0.927 57.222 56.287 0.013 0.000 0.941 33 K CB -0.267 32.239 32.500 0.011 0.000 0.719 33 K HN 0.402 nan 8.250 nan 0.000 0.440 34 A N 1.164 123.993 122.820 0.015 0.000 1.902 34 A HA -0.129 4.191 4.320 0.000 0.000 0.217 34 A C 2.369 179.962 177.584 0.014 0.000 1.181 34 A CA 1.427 53.473 52.037 0.014 0.000 0.623 34 A CB -0.734 18.275 19.000 0.016 0.000 0.818 34 A HN 0.059 nan 8.150 nan 0.000 0.443 35 V N 0.575 120.499 119.914 0.016 0.000 2.332 35 V HA -0.271 3.849 4.120 0.000 0.000 0.248 35 V C 2.388 178.490 176.094 0.013 0.000 1.055 35 V CA 2.500 64.809 62.300 0.016 0.000 1.038 35 V CB -0.838 30.997 31.823 0.019 0.000 0.651 35 V HN 0.679 nan 8.190 nan 0.000 0.450 36 D N -0.104 120.303 120.400 0.013 0.000 2.084 36 D HA -0.182 4.459 4.640 0.000 0.000 0.194 36 D C 1.986 178.291 176.300 0.009 0.000 0.990 36 D CA 1.445 55.452 54.000 0.011 0.000 0.826 36 D CB -0.235 40.572 40.800 0.011 0.000 0.971 36 D HN 0.267 nan 8.370 nan 0.000 0.453 37 L N 0.725 121.954 121.223 0.009 0.000 2.012 37 L HA -0.068 4.272 4.340 0.000 0.000 0.210 37 L C 2.132 179.007 176.870 0.008 0.000 1.073 37 L CA 2.351 57.195 54.840 0.008 0.000 0.748 37 L CB -1.059 41.004 42.059 0.008 0.000 0.891 37 L HN 0.080 nan 8.230 nan 0.000 0.431 38 A N -1.389 121.436 122.820 0.009 0.000 2.178 38 A HA -0.116 4.204 4.320 0.000 0.000 0.218 38 A C 2.070 179.658 177.584 0.007 0.000 1.157 38 A CA 1.418 53.460 52.037 0.008 0.000 0.689 38 A CB -0.837 18.168 19.000 0.009 0.000 0.787 38 A HN 0.658 nan 8.150 nan 0.000 0.465 39 S N -1.239 114.466 115.700 0.008 0.000 2.601 39 S HA 0.342 4.812 4.470 0.000 0.000 0.244 39 S C -0.098 174.506 174.600 0.006 0.000 1.001 39 S CA 0.217 58.421 58.200 0.007 0.000 0.984 39 S CB -0.259 62.946 63.200 0.008 0.000 0.842 39 S HN 0.375 nan 8.310 nan 0.000 0.474 40 E N 1.181 121.385 120.200 0.006 0.000 2.165 40 E HA -0.138 4.212 4.350 0.000 0.000 0.203 40 E C 1.041 177.644 176.600 0.005 0.000 1.335 40 E CA 0.951 57.354 56.400 0.005 0.000 0.708 40 E CB -2.005 27.698 29.700 0.005 0.000 1.105 40 E HN 1.084 nan 8.360 nan 0.000 0.346 41 G N -1.220 107.584 108.800 0.006 0.000 2.168 41 G HA2 -0.338 3.622 3.960 0.000 0.000 0.263 41 G HA3 -0.338 3.622 3.960 0.000 0.000 0.263 41 G C 1.188 176.092 174.900 0.006 0.000 0.977 41 G CA 0.698 45.801 45.100 0.006 0.000 0.659 41 G HN 1.028 nan 8.290 nan 0.000 0.533 42 A N -0.210 122.614 122.820 0.006 0.000 1.948 42 A HA 0.097 4.417 4.320 0.000 0.000 0.220 42 A C 2.344 179.932 177.584 0.007 0.000 1.177 42 A CA 2.012 54.053 52.037 0.006 0.000 0.636 42 A CB -0.297 18.707 19.000 0.006 0.000 0.815 42 A HN 0.837 nan 8.150 nan 0.000 0.449 43 I N -0.761 119.814 120.570 0.008 0.000 2.202 43 I HA -0.184 3.987 4.170 0.000 0.000 0.242 43 I C 2.665 178.787 176.117 0.008 0.000 1.091 43 I CA 1.406 62.711 61.300 0.009 0.000 1.368 43 I CB -0.169 37.837 38.000 0.011 0.000 1.058 43 I HN 0.198 nan 8.210 nan 0.000 0.410 44 S N 0.367 116.071 115.700 0.008 0.000 2.419 44 S HA -0.156 4.314 4.470 0.000 0.000 0.233 44 S C 2.169 176.772 174.600 0.006 0.000 1.016 44 S CA 1.237 59.441 58.200 0.007 0.000 0.974 44 S CB -0.294 62.909 63.200 0.006 0.000 0.786 44 S HN 0.538 nan 8.310 nan 0.000 0.492 45 A N 1.108 123.932 122.820 0.006 0.000 1.929 45 A HA -0.027 4.294 4.320 0.000 0.000 0.216 45 A C 2.409 179.996 177.584 0.005 0.000 1.176 45 A CA 1.548 53.588 52.037 0.005 0.000 0.628 45 A CB -0.850 18.153 19.000 0.005 0.000 0.816 45 A HN 0.517 nan 8.150 nan 0.000 0.444 46 V N -1.649 118.269 119.914 0.006 0.000 2.323 46 V HA -0.146 3.974 4.120 0.000 0.000 0.244 46 V C 2.251 178.348 176.094 0.006 0.000 1.041 46 V CA 1.686 63.989 62.300 0.006 0.000 1.025 46 V CB -1.136 30.690 31.823 0.006 0.000 0.656 46 V HN 0.433 nan 8.190 nan 0.000 0.451 47 L N 0.390 121.617 121.223 0.007 0.000 2.081 47 L HA -0.235 4.105 4.340 0.000 0.000 0.212 47 L C 2.897 179.771 176.870 0.005 0.000 1.080 47 L CA 2.568 57.412 54.840 0.007 0.000 0.754 47 L CB -0.893 41.170 42.059 0.008 0.000 0.893 47 L HN 0.453 nan 8.230 nan 0.000 0.433 48 K N 0.629 121.032 120.400 0.005 0.000 2.113 48 K HA -0.209 4.111 4.320 0.000 0.000 0.208 48 K C 2.197 178.799 176.600 0.004 0.000 1.047 48 K CA 1.388 57.677 56.287 0.004 0.000 0.928 48 K CB -0.036 32.467 32.500 0.004 0.000 0.716 48 K HN 0.275 nan 8.250 nan 0.000 0.446 49 R N -0.808 119.694 120.500 0.004 0.000 2.193 49 R HA -0.084 4.257 4.340 0.000 0.000 0.229 49 R C 1.249 177.551 176.300 0.003 0.000 1.110 49 R CA 0.974 57.076 56.100 0.003 0.000 0.988 49 R CB -0.243 30.059 30.300 0.003 0.000 0.871 49 R HN 0.600 nan 8.270 nan 0.000 0.458 50 G N 1.401 110.203 108.800 0.004 0.000 2.137 50 G HA2 -0.235 3.725 3.960 0.000 0.000 0.237 50 G HA3 -0.235 3.725 3.960 0.000 0.000 0.237 50 G C 0.212 175.114 174.900 0.004 0.000 1.002 50 G CA 0.449 45.552 45.100 0.004 0.000 0.702 50 G HN 0.277 nan 8.290 nan 0.000 0.515 51 D N -0.799 119.604 120.400 0.004 0.000 2.178 51 D HA 0.035 4.675 4.640 0.000 0.000 0.202 51 D C 1.330 177.633 176.300 0.005 0.000 0.974 51 D CA 0.820 54.823 54.000 0.004 0.000 0.841 51 D CB 0.209 41.011 40.800 0.004 0.000 0.953 51 D HN 0.522 nan 8.370 nan 0.000 0.478 52 L N 0.226 121.452 121.223 0.006 0.000 2.276 52 L HA 0.485 4.826 4.340 0.000 0.000 0.286 52 L C 0.737 177.611 176.870 0.007 0.000 1.024 52 L CA -0.448 54.397 54.840 0.007 0.000 0.826 52 L CB 1.342 43.406 42.059 0.009 0.000 1.211 52 L HN -0.158 nan 8.230 nan 0.000 0.422 53 A N 3.710 126.534 122.820 0.007 0.000 2.208 53 A HA 0.380 4.700 4.320 0.000 0.000 0.209 53 A C 1.548 179.136 177.584 0.008 0.000 1.161 53 A CA 0.508 52.548 52.037 0.006 0.000 0.782 53 A CB -0.767 18.236 19.000 0.005 0.000 0.816 53 A HN 1.592 nan 8.150 nan 0.000 0.477 54 G N -0.181 108.625 108.800 0.010 0.000 2.179 54 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 54 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 54 G C 0.161 175.069 174.900 0.014 0.000 1.010 54 G CA 0.619 45.727 45.100 0.014 0.000 0.736 54 G HN 0.621 nan 8.290 nan 0.000 0.513 55 K N 0.750 121.157 120.400 0.012 0.000 2.355 55 K HA 0.295 4.615 4.320 0.000 0.000 0.270 55 K C -2.111 174.499 176.600 0.018 0.000 1.003 55 K CA -1.426 54.868 56.287 0.012 0.000 0.957 55 K CB 0.466 32.971 32.500 0.007 0.000 0.939 55 K HN -0.024 nan 8.250 nan 0.000 0.482 56 P HA -0.125 nan 4.420 nan 0.000 0.256 56 P C 0.598 177.912 177.300 0.023 0.000 1.173 56 P CA 1.236 64.356 63.100 0.034 0.000 0.768 56 P CB 0.246 31.968 31.700 0.037 0.000 0.758 57 G N 2.546 111.361 108.800 0.025 0.000 2.205 57 G HA2 -0.271 3.689 3.960 0.000 0.000 0.261 57 G HA3 -0.271 3.689 3.960 0.000 0.000 0.261 57 G C 0.254 175.158 174.900 0.006 0.000 0.980 57 G CA -0.265 44.840 45.100 0.009 0.000 0.632 57 G HN 0.546 nan 8.290 nan 0.000 0.533 58 Q N 0.972 120.778 119.800 0.010 0.000 2.421 58 Q HA 0.482 4.822 4.340 0.000 0.000 0.255 58 Q C 0.630 176.636 176.000 0.009 0.000 1.013 58 Q CA 1.085 56.892 55.803 0.008 0.000 0.895 58 Q CB 0.678 29.421 28.738 0.009 0.000 1.271 58 Q HN 0.605 nan 8.270 nan 0.000 0.460 59 T N -0.770 113.789 114.554 0.007 0.000 2.900 59 T HA 0.672 5.022 4.350 0.000 0.000 0.295 59 T C -0.966 173.739 174.700 0.008 0.000 1.044 59 T CA -0.912 61.193 62.100 0.008 0.000 0.995 59 T CB 1.002 69.873 68.868 0.005 0.000 1.072 59 T HN 0.500 nan 8.240 nan 0.000 0.473 60 L N 3.014 124.242 121.223 0.009 0.000 2.376 60 L HA 0.705 5.045 4.340 0.000 0.000 0.275 60 L C -1.502 175.373 176.870 0.009 0.000 0.987 60 L CA -1.261 53.584 54.840 0.008 0.000 0.828 60 L CB 1.603 43.668 42.059 0.009 0.000 1.249 60 L HN 0.792 nan 8.230 nan 0.000 0.409 61 L N 5.705 126.933 121.223 0.007 0.000 2.295 61 L HA 0.622 4.962 4.340 0.000 0.000 0.285 61 L C -1.278 175.596 176.870 0.007 0.000 1.035 61 L CA 0.045 54.889 54.840 0.007 0.000 0.806 61 L CB 1.352 43.414 42.059 0.006 0.000 1.214 61 L HN 0.544 nan 8.230 nan 0.000 0.426 62 L N 4.101 125.328 121.223 0.007 0.000 2.323 62 L HA 0.554 4.894 4.340 0.000 0.000 0.265 62 L C 0.017 176.890 176.870 0.006 0.000 1.012 62 L CA -0.975 53.869 54.840 0.007 0.000 0.820 62 L CB 1.926 43.989 42.059 0.008 0.000 1.334 62 L HN 0.622 nan 8.230 nan 0.000 0.427 63 Q N 0.267 120.070 119.800 0.005 0.000 2.782 63 Q HA 0.253 4.593 4.340 0.000 0.000 0.186 63 Q C -0.422 175.581 176.000 0.005 0.000 1.106 63 Q CA -0.709 55.097 55.803 0.005 0.000 0.757 63 Q CB 0.006 28.746 28.738 0.004 0.000 3.979 63 Q HN 0.442 nan 8.270 nan 0.000 0.389 64 N N 1.453 120.155 118.700 0.005 0.000 2.374 64 N HA 0.005 4.746 4.740 0.000 0.000 0.269 64 N C -0.602 174.910 175.510 0.005 0.000 1.310 64 N CA 0.588 53.641 53.050 0.005 0.000 0.877 64 N CB -0.004 38.485 38.487 0.004 0.000 1.096 64 N HN 0.227 nan 8.380 nan 0.000 0.484 65 L N 1.516 122.742 121.223 0.006 0.000 2.334 65 L HA 0.347 4.688 4.340 0.000 0.000 0.276 65 L C 0.691 177.564 176.870 0.005 0.000 1.014 65 L CA -0.811 54.032 54.840 0.006 0.000 0.815 65 L CB 1.819 43.882 42.059 0.007 0.000 1.268 65 L HN 0.359 nan 8.230 nan 0.000 0.428 66 Q N 1.082 120.884 119.800 0.005 0.000 2.364 66 Q HA 0.323 4.664 4.340 0.000 0.000 0.267 66 Q C 0.941 176.944 176.000 0.005 0.000 0.999 66 Q CA 1.209 57.014 55.803 0.004 0.000 0.886 66 Q CB 0.738 29.479 28.738 0.004 0.000 1.243 66 Q HN 0.876 nan 8.270 nan 0.000 0.415 67 G N 2.902 111.705 108.800 0.005 0.000 2.313 67 G HA2 -0.220 3.740 3.960 0.000 0.000 0.215 67 G HA3 -0.220 3.740 3.960 0.000 0.000 0.215 67 G C -0.195 174.708 174.900 0.006 0.000 1.023 67 G CA 0.003 45.106 45.100 0.005 0.000 0.626 67 G HN 0.525 nan 8.290 nan 0.000 0.503 68 L N 0.364 121.591 121.223 0.006 0.000 2.334 68 L HA 0.578 4.918 4.340 0.000 0.000 0.275 68 L C 1.199 178.072 176.870 0.006 0.000 1.036 68 L CA -0.819 54.026 54.840 0.007 0.000 0.807 68 L CB 1.495 43.559 42.059 0.008 0.000 1.231 68 L HN -0.002 nan 8.230 nan 0.000 0.438 69 K N 1.194 121.598 120.400 0.006 0.000 2.374 69 K HA 0.275 4.595 4.320 0.000 0.000 0.196 69 K C 0.214 176.818 176.600 0.006 0.000 1.023 69 K CA -0.166 56.124 56.287 0.005 0.000 1.103 69 K CB 0.722 33.225 32.500 0.005 0.000 0.848 69 K HN 0.666 nan 8.250 nan 0.000 0.528 70 A N 1.400 124.224 122.820 0.007 0.000 2.289 70 A HA 0.145 4.465 4.320 0.000 0.000 0.298 70 A C 0.602 178.190 177.584 0.006 0.000 1.208 70 A CA -0.446 51.595 52.037 0.007 0.000 0.845 70 A CB 0.502 19.508 19.000 0.010 0.000 1.125 70 A HN 0.214 nan 8.150 nan 0.000 0.517 71 E N 1.368 121.572 120.200 0.006 0.000 2.106 71 E HA -0.116 4.234 4.350 0.000 0.000 0.192 71 E C 0.193 176.796 176.600 0.005 0.000 0.984 71 E CA 0.982 57.385 56.400 0.005 0.000 0.806 71 E CB 0.092 29.794 29.700 0.004 0.000 0.750 71 E HN 0.665 nan 8.360 nan 0.000 0.458 72 R N 0.144 120.648 120.500 0.006 0.000 2.686 72 R HA 0.460 4.800 4.340 0.000 0.000 0.286 72 R C -1.339 174.966 176.300 0.009 0.000 0.969 72 R CA -0.581 55.523 56.100 0.007 0.000 0.898 72 R CB 2.642 32.946 30.300 0.006 0.000 1.183 72 R HN -0.163 nan 8.270 nan 0.000 0.456 73 V N 3.812 123.732 119.914 0.010 0.000 2.378 73 V HA 0.287 4.407 4.120 0.000 0.000 0.288 73 V C -0.864 175.238 176.094 0.013 0.000 1.016 73 V CA -0.799 61.509 62.300 0.013 0.000 0.840 73 V CB 1.548 33.379 31.823 0.013 0.000 0.994 73 V HN 0.469 nan 8.190 nan 0.000 0.431 74 L N 7.015 128.247 121.223 0.015 0.000 2.257 74 L HA 0.548 4.889 4.340 0.000 0.000 0.290 74 L C -0.490 176.392 176.870 0.020 0.000 1.044 74 L CA 0.186 55.035 54.840 0.015 0.000 0.810 74 L CB 0.907 42.974 42.059 0.013 0.000 1.193 74 L HN 0.514 nan 8.230 nan 0.000 0.425 75 L N 6.127 127.361 121.223 0.018 0.000 2.275 75 L HA 0.530 4.871 4.340 0.000 0.000 0.288 75 L C -0.378 176.505 176.870 0.022 0.000 1.046 75 L CA -0.628 54.225 54.840 0.022 0.000 0.805 75 L CB 1.609 43.679 42.059 0.018 0.000 1.193 75 L HN 0.423 nan 8.230 nan 0.000 0.426 76 V N 3.193 123.125 119.914 0.030 0.000 2.540 76 V HA 0.657 4.777 4.120 0.000 0.000 0.302 76 V C 0.495 176.612 176.094 0.039 0.000 1.035 76 V CA -0.371 61.947 62.300 0.031 0.000 0.873 76 V CB 1.862 33.704 31.823 0.031 0.000 0.992 76 V HN 0.802 nan 8.190 nan 0.000 0.428 77 G N 3.901 112.720 108.800 0.032 0.000 2.380 77 G HA2 0.324 4.284 3.960 0.000 0.000 0.242 77 G HA3 0.324 4.284 3.960 0.000 0.000 0.242 77 G C 0.764 175.694 174.900 0.050 0.000 1.298 77 G CA 0.348 45.468 45.100 0.034 0.000 0.878 77 G HN 1.365 nan 8.290 nan 0.000 0.542 78 S N 1.014 116.743 115.700 0.048 0.000 2.559 78 S HA 0.521 4.991 4.470 0.000 0.000 0.226 78 S C 1.305 175.926 174.600 0.035 0.000 1.000 78 S CA 0.581 58.816 58.200 0.058 0.000 0.948 78 S CB 0.046 63.279 63.200 0.056 0.000 0.870 78 S HN 2.248 nan 8.310 nan 0.000 0.497 79 G N 2.017 110.832 108.800 0.024 0.000 2.568 79 G HA2 -0.176 3.784 3.960 0.000 0.000 0.222 79 G HA3 -0.176 3.784 3.960 0.000 0.000 0.222 79 G C -0.973 173.930 174.900 0.005 0.000 1.321 79 G CA -0.746 44.362 45.100 0.014 0.000 0.893 79 G HN 0.480 nan 8.290 nan 0.000 0.569 80 K N 1.109 121.509 120.400 0.000 0.000 2.401 80 K HA 0.191 4.511 4.320 0.000 0.000 0.278 80 K C 0.141 176.734 176.600 -0.011 0.000 1.018 80 K CA 0.082 56.366 56.287 -0.005 0.000 0.981 80 K CB 0.676 33.172 32.500 -0.007 0.000 0.933 80 K HN 0.559 nan 8.250 nan 0.000 0.477 81 D N 4.285 124.678 120.400 -0.012 0.000 2.383 81 D HA 0.007 4.647 4.640 0.000 0.000 0.245 81 D C -0.625 175.660 176.300 -0.024 0.000 1.263 81 D CA 0.625 54.615 54.000 -0.018 0.000 0.936 81 D CB 0.376 41.166 40.800 -0.015 0.000 1.053 81 D HN 0.467 nan 8.370 nan 0.000 0.507 82 E N 0.779 120.960 120.200 -0.032 0.000 2.442 82 E HA 0.559 4.909 4.350 0.000 0.000 0.271 82 E C -1.053 175.509 176.600 -0.062 0.000 1.002 82 E CA -1.147 55.228 56.400 -0.041 0.000 0.864 82 E CB 1.273 30.953 29.700 -0.034 0.000 1.573 82 E HN 0.392 nan 8.360 nan 0.000 0.456 83 A N 1.226 124.002 122.820 -0.073 0.000 2.354 83 A HA 0.469 4.789 4.320 0.000 0.000 0.269 83 A C -0.321 177.209 177.584 -0.089 0.000 1.109 83 A CA -0.274 51.700 52.037 -0.105 0.000 0.800 83 A CB -0.012 18.922 19.000 -0.109 0.000 1.045 83 A HN 0.414 nan 8.150 nan 0.000 0.489 84 L N 2.323 123.479 121.223 -0.112 0.000 2.375 84 L HA 0.447 4.787 4.340 0.000 0.000 0.271 84 L C 1.364 178.208 176.870 -0.043 0.000 1.107 84 L CA -0.560 54.249 54.840 -0.051 0.000 0.806 84 L CB 0.736 42.794 42.059 -0.002 0.000 1.146 84 L HN 0.885 nan 8.230 nan 0.000 0.447 85 G N 0.560 109.356 108.800 -0.006 0.000 2.699 85 G HA2 -0.014 3.946 3.960 0.000 0.000 0.246 85 G HA3 -0.014 3.946 3.960 0.000 0.000 0.246 85 G C 0.385 175.318 174.900 0.055 0.000 1.219 85 G CA -0.360 44.744 45.100 0.006 0.000 0.866 85 G HN 0.753 nan 8.290 nan 0.000 0.572 86 D N -0.085 120.348 120.400 0.056 0.000 2.092 86 D HA -0.115 4.525 4.640 0.000 0.000 0.193 86 D C 2.463 178.829 176.300 0.109 0.000 0.994 86 D CA 0.953 55.019 54.000 0.110 0.000 0.828 86 D CB -0.139 40.700 40.800 0.067 0.000 0.963 86 D HN 0.323 nan 8.370 nan 0.000 0.450 87 R N 0.473 120.999 120.500 0.043 0.000 2.112 87 R HA -0.126 4.214 4.340 0.000 0.000 0.242 87 R C 2.288 178.607 176.300 0.032 0.000 1.137 87 R CA 1.999 58.107 56.100 0.013 0.000 0.944 87 R CB -1.071 29.212 30.300 -0.028 0.000 0.857 87 R HN 0.133 nan 8.270 nan 0.000 0.435 88 T N -0.071 114.515 114.554 0.053 0.000 2.635 88 T HA -0.229 4.121 4.350 0.000 0.000 0.267 88 T C 1.402 176.188 174.700 0.143 0.000 1.040 88 T CA 1.475 63.618 62.100 0.072 0.000 1.156 88 T CB -0.573 68.334 68.868 0.065 0.000 0.863 88 T HN 0.518 nan 8.240 nan 0.000 0.430 89 W N 2.348 123.619 121.300 -0.048 0.000 2.317 89 W HA -0.239 4.421 4.660 0.000 0.000 0.318 89 W C 2.341 178.832 176.519 -0.047 0.000 1.227 89 W CA 1.155 58.466 57.345 -0.056 0.000 1.269 89 W CB -0.183 29.233 29.460 -0.074 0.000 1.155 89 W HN 0.210 nan 8.180 nan 0.000 0.484 90 R N 0.292 120.736 120.500 -0.094 0.000 2.105 90 R HA -0.169 4.171 4.340 0.000 0.000 0.239 90 R C 2.246 178.436 176.300 -0.184 0.000 1.135 90 R CA 1.852 57.810 56.100 -0.236 0.000 0.967 90 R CB -0.512 29.717 30.300 -0.120 0.000 0.861 90 R HN 0.210 nan 8.270 nan 0.000 0.442 91 K N 0.513 120.860 120.400 -0.088 0.000 2.097 91 K HA -0.105 4.215 4.320 0.000 0.000 0.205 91 K C 2.032 178.585 176.600 -0.078 0.000 1.050 91 K CA 0.735 56.982 56.287 -0.066 0.000 0.938 91 K CB -0.230 32.254 32.500 -0.028 0.000 0.718 91 K HN 0.054 nan 8.250 nan 0.000 0.442 92 L N 1.522 122.700 121.223 -0.075 0.000 1.989 92 L HA -0.176 4.164 4.340 0.000 0.000 0.211 92 L C 2.024 178.790 176.870 -0.172 0.000 1.071 92 L CA 1.753 56.548 54.840 -0.074 0.000 0.749 92 L CB -0.989 41.085 42.059 0.026 0.000 0.890 92 L HN -0.065 nan 8.230 nan 0.000 0.431 93 V N 0.815 120.517 119.914 -0.352 0.000 2.287 93 V HA -0.296 3.824 4.120 0.000 0.000 0.248 93 V C 2.999 178.977 176.094 -0.194 0.000 1.053 93 V CA 1.795 63.879 62.300 -0.361 0.000 1.027 93 V CB -1.541 29.940 31.823 -0.570 0.000 0.646 93 V HN 0.642 nan 8.190 nan 0.000 0.447 94 A N -0.493 122.230 122.820 -0.160 0.000 1.908 94 A HA -0.239 4.081 4.320 0.000 0.000 0.218 94 A C 2.493 180.039 177.584 -0.063 0.000 1.181 94 A CA 2.385 54.366 52.037 -0.093 0.000 0.627 94 A CB -0.753 18.203 19.000 -0.073 0.000 0.818 94 A HN 0.508 nan 8.150 nan 0.000 0.445 95 S N -0.552 115.112 115.700 -0.061 0.000 2.356 95 S HA -0.136 4.334 4.470 0.000 0.000 0.223 95 S C 1.943 176.523 174.600 -0.032 0.000 1.032 95 S CA 1.396 59.575 58.200 -0.036 0.000 1.005 95 S CB -0.547 62.638 63.200 -0.026 0.000 0.867 95 S HN 0.365 nan 8.310 nan 0.000 0.449 96 V N 2.236 122.124 119.914 -0.045 0.000 2.231 96 V HA -0.297 3.823 4.120 0.000 0.000 0.248 96 V C 2.687 178.764 176.094 -0.028 0.000 1.054 96 V CA 1.977 64.257 62.300 -0.034 0.000 1.015 96 V CB -1.349 30.446 31.823 -0.045 0.000 0.638 96 V HN 0.563 nan 8.190 nan 0.000 0.444 97 A N 0.332 123.128 122.820 -0.040 0.000 1.917 97 A HA -0.166 4.154 4.320 0.000 0.000 0.219 97 A C 2.412 179.987 177.584 -0.015 0.000 1.182 97 A CA 2.261 54.282 52.037 -0.027 0.000 0.633 97 A CB -1.396 17.583 19.000 -0.035 0.000 0.819 97 A HN 0.586 nan 8.150 nan 0.000 0.448 98 G N -0.419 108.372 108.800 -0.016 0.000 2.514 98 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 98 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 98 G C 1.554 176.451 174.900 -0.005 0.000 1.198 98 G CA 1.514 46.609 45.100 -0.008 0.000 0.780 98 G HN 0.354 nan 8.290 nan 0.000 0.565 99 V N 1.151 121.061 119.914 -0.006 0.000 2.252 99 V HA -0.199 3.921 4.120 0.000 0.000 0.249 99 V C 2.972 179.065 176.094 -0.002 0.000 1.056 99 V CA 1.805 64.103 62.300 -0.003 0.000 1.022 99 V CB -0.604 31.218 31.823 -0.002 0.000 0.641 99 V HN 0.365 nan 8.190 nan 0.000 0.445 100 L N -0.518 120.702 121.223 -0.003 0.000 2.013 100 L HA -0.269 4.071 4.340 0.000 0.000 0.212 100 L C 2.628 179.497 176.870 -0.001 0.000 1.073 100 L CA 1.952 56.791 54.840 -0.002 0.000 0.753 100 L CB -0.710 41.348 42.059 -0.003 0.000 0.890 100 L HN 0.341 nan 8.230 nan 0.000 0.432 101 K N -0.249 120.150 120.400 -0.001 0.000 2.147 101 K HA -0.094 4.226 4.320 0.000 0.000 0.205 101 K C 1.839 178.439 176.600 -0.000 0.000 1.049 101 K CA 1.161 57.448 56.287 0.000 0.000 0.936 101 K CB -0.332 32.169 32.500 0.002 0.000 0.722 101 K HN 0.394 nan 8.250 nan 0.000 0.446 102 G N 0.887 109.687 108.800 0.000 0.000 3.026 102 G HA2 0.078 4.038 3.960 0.000 0.000 0.208 102 G HA3 0.078 4.038 3.960 0.000 0.000 0.208 102 G C 0.399 175.299 174.900 -0.000 0.000 1.169 102 G CA -0.045 45.055 45.100 0.000 0.000 0.788 102 G HN -0.007 nan 8.290 nan 0.000 0.533 103 L N -0.791 120.432 121.223 -0.000 0.000 2.332 103 L HA 0.398 4.738 4.340 0.000 0.000 0.269 103 L C 0.382 177.251 176.870 -0.001 0.000 1.016 103 L CA -0.994 53.846 54.840 -0.000 0.000 0.809 103 L CB 1.488 43.547 42.059 0.001 0.000 1.280 103 L HN -0.136 nan 8.230 nan 0.000 0.447 104 N N 0.379 119.078 118.700 -0.001 0.000 2.455 104 N HA 0.170 4.910 4.740 0.000 0.000 0.258 104 N C -0.257 175.252 175.510 -0.002 0.000 1.158 104 N CA -0.144 52.905 53.050 -0.002 0.000 0.893 104 N CB 0.337 38.823 38.487 -0.003 0.000 1.173 104 N HN 0.715 nan 8.380 nan 0.000 0.503 105 G N -1.009 107.791 108.800 -0.001 0.000 2.335 105 G HA2 0.513 4.474 3.960 0.000 0.000 0.316 105 G HA3 0.513 4.474 3.960 0.000 0.000 0.316 105 G C 0.603 175.503 174.900 -0.001 0.000 1.129 105 G CA -0.578 44.522 45.100 -0.000 0.000 0.899 105 G HN 0.273 nan 8.290 nan 0.000 0.448 106 A N 1.865 124.685 122.820 -0.001 0.000 2.239 106 A HA 0.353 4.673 4.320 0.000 0.000 0.209 106 A C 0.666 178.249 177.584 -0.001 0.000 1.171 106 A CA 0.960 52.996 52.037 -0.002 0.000 0.768 106 A CB -0.209 18.789 19.000 -0.003 0.000 0.790 106 A HN 0.662 nan 8.150 nan 0.000 0.478 107 D N -3.211 117.189 120.400 0.000 0.000 2.722 107 D HA 0.570 5.211 4.640 0.000 0.000 0.231 107 D C -1.014 175.288 176.300 0.003 0.000 1.218 107 D CA 0.549 54.550 54.000 0.001 0.000 0.753 107 D CB 1.044 41.845 40.800 0.001 0.000 1.471 107 D HN 0.408 nan 8.370 nan 0.000 0.455 108 A N 1.268 124.091 122.820 0.005 0.000 2.612 108 A HA 0.725 5.045 4.320 0.000 0.000 0.293 108 A C -1.684 175.906 177.584 0.010 0.000 1.075 108 A CA -0.593 51.448 52.037 0.008 0.000 0.680 108 A CB 1.696 20.701 19.000 0.008 0.000 1.279 108 A HN 0.461 nan 8.150 nan 0.000 0.411 109 V N 1.170 121.092 119.914 0.015 0.000 2.604 109 V HA 0.521 4.642 4.120 0.000 0.000 0.305 109 V C -1.101 175.012 176.094 0.031 0.000 1.043 109 V CA -0.480 61.831 62.300 0.019 0.000 0.888 109 V CB 1.504 33.337 31.823 0.016 0.000 0.995 109 V HN 0.712 nan 8.190 nan 0.000 0.429 110 L N 4.055 125.303 121.223 0.043 0.000 2.287 110 L HA 0.710 5.050 4.340 0.000 0.000 0.287 110 L C 0.515 177.438 176.870 0.089 0.000 1.022 110 L CA 0.041 54.923 54.840 0.070 0.000 0.814 110 L CB 1.521 43.634 42.059 0.091 0.000 1.217 110 L HN 0.766 nan 8.230 nan 0.000 0.420 111 A N 5.489 128.363 122.820 0.091 0.000 3.158 111 A HA 0.494 4.814 4.320 0.000 0.000 0.319 111 A C 0.479 178.137 177.584 0.124 0.000 1.204 111 A CA -0.195 51.898 52.037 0.093 0.000 0.992 111 A CB -0.389 18.649 19.000 0.063 0.000 1.110 111 A HN 0.740 nan 8.150 nan 0.000 0.519 112 L N -0.457 120.880 121.223 0.189 0.000 2.769 112 L HA 0.115 4.455 4.340 0.000 0.000 0.240 112 L C 1.397 178.384 176.870 0.195 0.000 1.163 112 L CA 0.101 55.073 54.840 0.220 0.000 0.962 112 L CB 0.178 42.439 42.059 0.336 0.000 1.258 112 L HN 0.599 nan 8.230 nan 0.000 0.513 113 D N 0.795 121.308 120.400 0.188 0.000 2.228 113 D HA -0.243 4.397 4.640 0.000 0.000 0.203 113 D C 1.491 177.815 176.300 0.040 0.000 0.988 113 D CA 1.356 55.450 54.000 0.157 0.000 0.864 113 D CB 0.336 41.224 40.800 0.147 0.000 0.928 113 D HN 0.247 nan 8.370 nan 0.000 0.469 114 D N -0.454 119.963 120.400 0.027 0.000 2.264 114 D HA -0.058 4.583 4.640 0.000 0.000 0.208 114 D C 0.256 176.514 176.300 -0.070 0.000 0.966 114 D CA 0.261 54.253 54.000 -0.013 0.000 0.864 114 D CB 0.072 40.876 40.800 0.006 0.000 0.933 114 D HN 0.109 nan 8.370 nan 0.000 0.499 115 V N 1.315 121.164 119.914 -0.108 0.000 2.508 115 V HA 0.336 4.456 4.120 0.000 0.000 0.281 115 V C 0.511 176.386 176.094 -0.365 0.000 1.041 115 V CA -0.688 61.479 62.300 -0.222 0.000 1.016 115 V CB 1.084 32.757 31.823 -0.250 0.000 0.984 115 V HN 0.067 nan 8.190 nan 0.000 0.478 116 A N 5.446 128.079 122.820 -0.310 0.000 2.301 116 A HA 0.743 5.064 4.320 0.000 0.000 0.312 116 A C -0.542 176.795 177.584 -0.412 0.000 1.182 116 A CA -0.459 51.380 52.037 -0.331 0.000 0.826 116 A CB 1.076 19.954 19.000 -0.202 0.000 1.134 116 A HN 0.638 nan 8.150 nan 0.000 0.501 117 V N 3.053 122.679 119.914 -0.480 0.000 2.459 117 V HA 0.191 4.311 4.120 0.000 0.000 0.295 117 V C 0.349 176.298 176.094 -0.241 0.000 1.029 117 V CA -0.885 61.154 62.300 -0.434 0.000 0.874 117 V CB 1.494 32.932 31.823 -0.642 0.000 0.985 117 V HN 0.997 nan 8.190 nan 0.000 0.438 118 N N 4.302 122.908 118.700 -0.156 0.000 2.411 118 N HA -0.026 4.714 4.740 0.000 0.000 0.261 118 N C 0.797 176.261 175.510 -0.077 0.000 1.248 118 N CA 0.990 53.981 53.050 -0.098 0.000 0.885 118 N CB -0.169 38.280 38.487 -0.064 0.000 1.062 118 N HN 0.794 nan 8.380 nan 0.000 0.471 119 N N 1.307 119.968 118.700 -0.065 0.000 2.741 119 N HA -0.251 4.489 4.740 0.000 0.000 0.251 119 N C -1.432 174.057 175.510 -0.036 0.000 1.112 119 N CA 1.130 54.156 53.050 -0.040 0.000 0.750 119 N CB -0.775 37.700 38.487 -0.021 0.000 1.119 119 N HN 0.706 nan 8.380 nan 0.000 0.561 120 R N 0.422 120.882 120.500 -0.068 0.000 2.561 120 R HA 0.275 4.615 4.340 0.000 0.000 0.297 120 R C -0.681 175.572 176.300 -0.078 0.000 0.969 120 R CA -0.608 55.458 56.100 -0.056 0.000 0.879 120 R CB 1.002 31.255 30.300 -0.079 0.000 1.178 120 R HN 0.296 nan 8.270 nan 0.000 0.445 121 D N 1.803 122.188 120.400 -0.024 0.000 2.400 121 D HA -0.031 4.610 4.640 0.000 0.000 0.238 121 D C 0.758 176.996 176.300 -0.104 0.000 1.157 121 D CA -0.234 53.745 54.000 -0.034 0.000 0.889 121 D CB 0.808 41.636 40.800 0.046 0.000 1.199 121 D HN 0.547 nan 8.370 nan 0.000 0.436 122 A N 1.507 124.192 122.820 -0.226 0.000 2.216 122 A HA -0.143 4.178 4.320 0.000 0.000 0.214 122 A C 1.264 178.645 177.584 -0.339 0.000 1.160 122 A CA 0.929 52.731 52.037 -0.393 0.000 0.725 122 A CB -0.515 18.177 19.000 -0.513 0.000 0.784 122 A HN 0.696 nan 8.150 nan 0.000 0.472 123 H N -4.018 115.161 119.070 0.182 0.000 2.258 123 H HA 0.101 4.657 4.556 0.000 0.000 0.250 123 H C 1.710 177.245 175.328 0.344 0.000 0.908 123 H CA 1.107 57.338 56.048 0.305 0.000 1.096 123 H CB -0.502 29.371 29.762 0.186 0.000 1.422 123 H HN 0.506 nan 8.280 nan 0.000 0.469 124 Y N 1.749 122.196 120.300 0.246 0.000 2.159 124 Y HA 0.083 4.633 4.550 0.000 0.000 0.285 124 Y C 2.656 178.650 175.900 0.157 0.000 1.106 124 Y CA 1.789 59.995 58.100 0.176 0.000 1.095 124 Y CB -0.667 37.864 38.460 0.119 0.000 1.015 124 Y HN 0.140 nan 8.280 nan 0.000 0.491 125 G N 0.417 109.286 108.800 0.115 0.000 2.459 125 G HA2 -0.340 3.620 3.960 0.000 0.000 0.217 125 G HA3 -0.340 3.620 3.960 0.000 0.000 0.217 125 G C 1.724 176.603 174.900 -0.036 0.000 1.183 125 G CA 1.138 46.239 45.100 0.002 0.000 0.776 125 G HN 0.421 nan 8.290 nan 0.000 0.552 126 K N -0.638 119.711 120.400 -0.085 0.000 2.044 126 K HA -0.178 4.142 4.320 0.000 0.000 0.210 126 K C 2.168 178.704 176.600 -0.106 0.000 1.049 126 K CA 1.553 57.706 56.287 -0.225 0.000 0.927 126 K CB -0.337 31.861 32.500 -0.504 0.000 0.713 126 K HN 0.423 nan 8.250 nan 0.000 0.443 127 Y N 0.231 120.593 120.300 0.103 0.000 2.519 127 Y HA 0.090 4.640 4.550 0.000 0.000 0.287 127 Y C 2.329 178.231 175.900 0.003 0.000 1.128 127 Y CA 0.227 58.388 58.100 0.103 0.000 1.282 127 Y CB 0.131 38.640 38.460 0.081 0.000 1.027 127 Y HN -0.005 nan 8.280 nan 0.000 0.551 128 R N -0.157 120.336 120.500 -0.011 0.000 2.073 128 R HA -0.146 4.194 4.340 0.000 0.000 0.234 128 R C 1.957 178.255 176.300 -0.004 0.000 1.134 128 R CA 1.107 57.143 56.100 -0.106 0.000 0.952 128 R CB -0.835 29.299 30.300 -0.277 0.000 0.850 128 R HN 0.329 nan 8.270 nan 0.000 0.433 129 L N 0.611 121.862 121.223 0.047 0.000 2.027 129 L HA -0.097 4.243 4.340 0.000 0.000 0.206 129 L C 2.496 179.343 176.870 -0.037 0.000 1.074 129 L CA 1.144 56.013 54.840 0.049 0.000 0.745 129 L CB -0.781 41.376 42.059 0.163 0.000 0.898 129 L HN 0.128 nan 8.230 nan 0.000 0.433 130 L N -0.809 120.411 121.223 -0.004 0.000 1.989 130 L HA -0.226 4.114 4.340 0.000 0.000 0.211 130 L C 2.509 179.347 176.870 -0.053 0.000 1.071 130 L CA 1.822 56.565 54.840 -0.163 0.000 0.749 130 L CB -0.421 41.639 42.059 0.002 0.000 0.890 130 L HN 0.229 nan 8.230 nan 0.000 0.431 131 A N -0.713 122.140 122.820 0.056 0.000 1.933 131 A HA -0.281 4.039 4.320 0.000 0.000 0.218 131 A C 2.243 179.834 177.584 0.011 0.000 1.175 131 A CA 1.869 53.935 52.037 0.047 0.000 0.628 131 A CB -0.712 18.331 19.000 0.071 0.000 0.814 131 A HN 0.674 nan 8.150 nan 0.000 0.444 132 E N -0.823 119.377 120.200 0.000 0.000 2.047 132 E HA -0.151 4.199 4.350 0.000 0.000 0.191 132 E C 1.927 178.512 176.600 -0.025 0.000 0.987 132 E CA 1.603 58.000 56.400 -0.005 0.000 0.799 132 E CB -0.143 29.554 29.700 -0.005 0.000 0.752 132 E HN 0.518 nan 8.360 nan 0.000 0.449 133 T N 1.348 115.864 114.554 -0.063 0.000 2.788 133 T HA -0.144 4.206 4.350 0.000 0.000 0.268 133 T C 1.734 176.397 174.700 -0.062 0.000 1.044 133 T CA 1.104 63.155 62.100 -0.082 0.000 1.139 133 T CB -0.172 68.604 68.868 -0.154 0.000 0.867 133 T HN 0.134 nan 8.240 nan 0.000 0.454 134 L N 0.510 121.697 121.223 -0.061 0.000 2.044 134 L HA 0.180 4.520 4.340 0.000 0.000 0.205 134 L C 2.068 178.936 176.870 -0.003 0.000 1.075 134 L CA 1.523 56.340 54.840 -0.039 0.000 0.747 134 L CB -0.520 41.516 42.059 -0.038 0.000 0.903 134 L HN 0.201 nan 8.230 nan 0.000 0.435 135 L N -0.499 120.729 121.223 0.009 0.000 2.044 135 L HA -0.172 4.168 4.340 0.000 0.000 0.205 135 L C 2.277 179.178 176.870 0.053 0.000 1.075 135 L CA 1.653 56.513 54.840 0.032 0.000 0.747 135 L CB -0.673 41.407 42.059 0.036 0.000 0.903 135 L HN 0.346 nan 8.230 nan 0.000 0.435 136 D N 0.047 120.470 120.400 0.039 0.000 2.144 136 D HA -0.160 4.480 4.640 0.000 0.000 0.199 136 D C 2.156 178.499 176.300 0.072 0.000 0.984 136 D CA 1.250 55.280 54.000 0.049 0.000 0.834 136 D CB -0.076 40.727 40.800 0.006 0.000 0.955 136 D HN 0.222 nan 8.370 nan 0.000 0.465 137 G N -0.061 108.764 108.800 0.041 0.000 2.516 137 G HA2 -0.252 3.709 3.960 0.000 0.000 0.221 137 G HA3 -0.252 3.709 3.960 0.000 0.000 0.221 137 G C 1.391 176.338 174.900 0.079 0.000 1.107 137 G CA 0.493 45.623 45.100 0.049 0.000 0.747 137 G HN 0.246 nan 8.290 nan 0.000 0.567 138 E N -0.659 119.593 120.200 0.087 0.000 2.418 138 E HA -0.018 4.333 4.350 0.000 0.000 0.197 138 E C 0.268 176.932 176.600 0.107 0.000 1.026 138 E CA -0.364 56.083 56.400 0.079 0.000 0.862 138 E CB -0.159 29.578 29.700 0.062 0.000 0.799 138 E HN 0.597 nan 8.360 nan 0.000 0.518 139 Y N 0.976 121.300 120.300 0.041 0.000 2.620 139 Y HA 0.065 4.615 4.550 0.000 0.000 0.330 139 Y C -0.318 175.629 175.900 0.079 0.000 1.186 139 Y CA 0.111 58.250 58.100 0.066 0.000 1.467 139 Y CB 0.518 39.020 38.460 0.071 0.000 1.262 139 Y HN -0.350 nan 8.280 nan 0.000 0.550 140 V N 8.518 128.087 119.914 -0.575 0.000 2.612 140 V HA 0.187 4.307 4.120 0.000 0.000 0.301 140 V C -1.195 174.618 176.094 -0.470 0.000 1.059 140 V CA -0.978 61.112 62.300 -0.350 0.000 0.886 140 V CB 1.426 33.148 31.823 -0.168 0.000 1.007 140 V HN 0.678 nan 8.190 nan 0.000 0.426 141 F N 5.522 125.253 119.950 -0.365 0.000 2.319 141 F HA 0.456 4.984 4.527 0.000 0.000 0.356 141 F C 0.637 176.408 175.800 -0.048 0.000 1.100 141 F CA -0.536 57.361 58.000 -0.171 0.000 1.220 141 F CB 0.663 39.712 39.000 0.082 0.000 1.506 141 F HN 0.692 nan 8.300 nan 0.000 0.512 142 D N 1.978 122.182 120.400 -0.326 0.000 2.479 142 D HA 0.066 4.707 4.640 0.000 0.000 0.218 142 D C 1.435 177.525 176.300 -0.350 0.000 1.177 142 D CA -0.106 53.759 54.000 -0.224 0.000 0.830 142 D CB -0.201 40.517 40.800 -0.136 0.000 1.014 142 D HN 0.425 nan 8.370 nan 0.000 0.503 143 R N -0.255 119.850 120.500 -0.659 0.000 2.159 143 R HA -0.040 4.301 4.340 0.000 0.000 0.237 143 R C 0.572 176.399 176.300 -0.788 0.000 1.131 143 R CA 1.165 56.793 56.100 -0.787 0.000 0.982 143 R CB -0.338 29.287 30.300 -1.126 0.000 0.868 143 R HN 0.223 nan 8.270 nan 0.000 0.453 144 F N 0.507 120.300 119.950 -0.260 0.000 2.641 144 F HA 0.196 4.723 4.527 0.000 0.000 0.302 144 F C 0.445 176.193 175.800 -0.086 0.000 1.098 144 F CA -0.158 57.762 58.000 -0.133 0.000 1.318 144 F CB 0.341 39.295 39.000 -0.077 0.000 1.035 144 F HN -0.369 nan 8.300 nan 0.000 0.551 145 K N 0.246 120.641 120.400 -0.008 0.000 2.172 145 K HA 0.301 4.621 4.320 0.000 0.000 0.276 145 K C 0.938 177.520 176.600 -0.030 0.000 1.013 145 K CA -0.052 56.233 56.287 -0.003 0.000 0.913 145 K CB 1.750 34.239 32.500 -0.019 0.000 1.055 145 K HN -0.025 nan 8.250 nan 0.000 0.461 146 S N 1.865 117.558 115.700 -0.012 0.000 2.345 146 S HA -0.117 4.353 4.470 0.000 0.000 0.219 146 S C 0.521 175.104 174.600 -0.029 0.000 1.031 146 S CA 1.074 59.261 58.200 -0.021 0.000 0.984 146 S CB 0.062 63.256 63.200 -0.009 0.000 0.874 146 S HN 0.511 nan 8.310 nan 0.000 0.451 147 Q N 2.310 122.098 119.800 -0.021 0.000 2.664 147 Q HA 0.159 4.499 4.340 0.000 0.000 0.223 147 Q C -0.606 175.375 176.000 -0.032 0.000 1.298 147 Q CA -0.006 55.784 55.803 -0.023 0.000 0.965 147 Q CB 0.235 28.965 28.738 -0.014 0.000 1.510 147 Q HN 0.272 nan 8.270 nan 0.000 0.567 148 K N 0.985 121.356 120.400 -0.048 0.000 2.414 148 K HA 0.062 4.382 4.320 0.000 0.000 0.272 148 K C 0.511 177.081 176.600 -0.049 0.000 0.993 148 K CA -0.228 56.022 56.287 -0.063 0.000 0.964 148 K CB 0.657 33.107 32.500 -0.082 0.000 0.925 148 K HN 0.355 nan 8.250 nan 0.000 0.487 149 V N -0.220 119.664 119.914 -0.051 0.000 2.599 149 V HA 0.019 4.139 4.120 0.000 0.000 0.300 149 V C 0.035 176.105 176.094 -0.041 0.000 1.034 149 V CA -0.244 62.032 62.300 -0.039 0.000 1.115 149 V CB 0.094 31.895 31.823 -0.036 0.000 0.934 149 V HN 0.586 nan 8.190 nan 0.000 0.485 150 E N 6.109 126.290 120.200 -0.031 0.000 2.229 150 E HA 0.495 4.846 4.350 0.000 0.000 0.283 150 E C -2.160 174.424 176.600 -0.026 0.000 1.030 150 E CA -1.431 54.952 56.400 -0.029 0.000 0.836 150 E CB 0.623 30.309 29.700 -0.024 0.000 1.068 150 E HN 0.803 nan 8.360 nan 0.000 0.401 151 P HA -0.037 nan 4.420 nan 0.000 0.266 151 P C -0.572 176.716 177.300 -0.019 0.000 1.186 151 P CA 0.200 63.284 63.100 -0.027 0.000 0.767 151 P CB 0.509 32.193 31.700 -0.027 0.000 0.820 152 R N 1.312 121.802 120.500 -0.016 0.000 2.641 152 R HA 0.297 4.638 4.340 0.000 0.000 0.269 152 R C 1.452 177.746 176.300 -0.010 0.000 1.074 152 R CA -0.011 56.082 56.100 -0.011 0.000 1.133 152 R CB 0.230 30.525 30.300 -0.008 0.000 1.029 152 R HN 0.519 nan 8.270 nan 0.000 0.488 153 A N 2.920 125.736 122.820 -0.007 0.000 1.972 153 A HA -0.105 4.215 4.320 0.000 0.000 0.219 153 A C 0.887 178.468 177.584 -0.005 0.000 1.169 153 A CA 0.675 52.708 52.037 -0.006 0.000 0.635 153 A CB -0.275 18.722 19.000 -0.005 0.000 0.810 153 A HN 0.500 nan 8.150 nan 0.000 0.446 154 L N 0.308 121.529 121.223 -0.004 0.000 2.500 154 L HA 0.161 4.501 4.340 0.000 0.000 0.272 154 L C 0.687 177.556 176.870 -0.002 0.000 1.149 154 L CA 0.791 55.630 54.840 -0.002 0.000 0.897 154 L CB 0.296 42.355 42.059 -0.001 0.000 1.178 154 L HN 0.226 nan 8.230 nan 0.000 0.473 155 K N 3.771 124.171 120.400 -0.001 0.000 2.481 155 K HA 0.196 4.517 4.320 0.000 0.000 0.210 155 K C -0.343 176.257 176.600 0.000 0.000 1.161 155 K CA -0.179 56.107 56.287 -0.001 0.000 1.023 155 K CB 0.827 33.324 32.500 -0.004 0.000 0.971 155 K HN 0.529 nan 8.250 nan 0.000 0.577 156 K N 0.993 121.394 120.400 0.001 0.000 2.523 156 K HA 0.374 4.694 4.320 0.000 0.000 0.257 156 K C -1.749 174.852 176.600 0.002 0.000 0.932 156 K CA -0.642 55.646 56.287 0.001 0.000 0.812 156 K CB 2.298 34.798 32.500 -0.000 0.000 1.326 156 K HN -0.209 nan 8.250 nan 0.000 0.433 157 V N 2.432 122.348 119.914 0.003 0.000 2.638 157 V HA 0.413 4.533 4.120 0.000 0.000 0.306 157 V C -0.782 175.312 176.094 0.001 0.000 1.052 157 V CA -0.734 61.569 62.300 0.005 0.000 0.885 157 V CB 2.081 33.909 31.823 0.008 0.000 0.999 157 V HN 0.898 nan 8.190 nan 0.000 0.424 158 T N 6.227 120.782 114.554 0.001 0.000 2.767 158 T HA 0.641 4.991 4.350 0.000 0.000 0.284 158 T C -0.315 174.382 174.700 -0.005 0.000 0.973 158 T CA -0.272 61.824 62.100 -0.007 0.000 0.996 158 T CB 0.766 69.630 68.868 -0.005 0.000 0.927 158 T HN 0.356 nan 8.240 nan 0.000 0.456 159 L N 3.939 125.145 121.223 -0.029 0.000 2.309 159 L HA 0.542 4.883 4.340 0.000 0.000 0.282 159 L C -0.331 176.501 176.870 -0.062 0.000 1.036 159 L CA -0.916 53.897 54.840 -0.045 0.000 0.806 159 L CB 1.005 42.980 42.059 -0.139 0.000 1.220 159 L HN 0.375 nan 8.230 nan 0.000 0.429 160 L N 3.335 124.547 121.223 -0.019 0.000 2.282 160 L HA 0.764 5.105 4.340 0.000 0.000 0.288 160 L C 0.107 176.975 176.870 -0.004 0.000 1.033 160 L CA -0.214 54.620 54.840 -0.011 0.000 0.807 160 L CB 1.488 43.559 42.059 0.021 0.000 1.209 160 L HN 0.741 nan 8.230 nan 0.000 0.423 161 A N 2.003 124.810 122.820 -0.022 0.000 2.485 161 A HA 0.679 5.000 4.320 0.000 0.000 0.292 161 A C -1.251 176.347 177.584 0.023 0.000 1.147 161 A CA -0.751 51.305 52.037 0.032 0.000 0.750 161 A CB 1.370 20.372 19.000 0.003 0.000 1.331 161 A HN 0.710 nan 8.150 nan 0.000 0.419 162 D N 0.210 120.641 120.400 0.052 0.000 2.360 162 D HA 0.152 4.792 4.640 0.000 0.000 0.242 162 D C 0.695 176.977 176.300 -0.031 0.000 1.184 162 D CA -0.237 53.774 54.000 0.019 0.000 0.930 162 D CB 0.537 41.363 40.800 0.043 0.000 1.161 162 D HN 0.519 nan 8.370 nan 0.000 0.447 163 K N 0.496 120.880 120.400 -0.028 0.000 2.052 163 K HA -0.254 4.067 4.320 0.000 0.000 0.215 163 K C 2.006 178.563 176.600 -0.071 0.000 1.053 163 K CA 2.265 58.527 56.287 -0.042 0.000 0.934 163 K CB -0.439 32.045 32.500 -0.026 0.000 0.717 163 K HN 0.555 nan 8.250 nan 0.000 0.450 164 A N 0.860 123.636 122.820 -0.074 0.000 1.877 164 A HA -0.082 4.238 4.320 0.000 0.000 0.216 164 A C 2.344 179.801 177.584 -0.212 0.000 1.186 164 A CA 1.853 53.830 52.037 -0.099 0.000 0.620 164 A CB -0.978 17.989 19.000 -0.055 0.000 0.822 164 A HN 0.457 nan 8.150 nan 0.000 0.443 165 G N -1.220 107.339 108.800 -0.403 0.000 2.848 165 G HA2 0.004 3.965 3.960 0.000 0.000 0.208 165 G HA3 0.004 3.965 3.960 0.000 0.000 0.208 165 G C 1.305 175.962 174.900 -0.404 0.000 1.152 165 G CA 0.699 45.288 45.100 -0.851 0.000 0.789 165 G HN 0.647 nan 8.290 nan 0.000 0.531 166 Q N 0.322 119.992 119.800 -0.217 0.000 2.061 166 Q HA -0.091 4.249 4.340 0.000 0.000 0.204 166 Q C 2.768 178.711 176.000 -0.095 0.000 0.984 166 Q CA 1.640 57.366 55.803 -0.129 0.000 0.846 166 Q CB -0.271 28.413 28.738 -0.090 0.000 0.902 166 Q HN 0.383 nan 8.270 nan 0.000 0.421 167 A N 0.649 123.419 122.820 -0.083 0.000 1.978 167 A HA -0.207 4.113 4.320 0.000 0.000 0.220 167 A C 1.902 179.470 177.584 -0.027 0.000 1.170 167 A CA 1.610 53.616 52.037 -0.051 0.000 0.636 167 A CB -0.451 18.523 19.000 -0.044 0.000 0.810 167 A HN 0.409 nan 8.150 nan 0.000 0.448 168 E N -0.301 119.885 120.200 -0.023 0.000 2.076 168 E HA -0.066 4.284 4.350 0.000 0.000 0.190 168 E C 2.224 178.916 176.600 0.153 0.000 0.979 168 E CA 1.148 57.595 56.400 0.079 0.000 0.807 168 E CB -0.477 29.288 29.700 0.108 0.000 0.761 168 E HN 0.374 nan 8.360 nan 0.000 0.454 169 V N 1.821 121.785 119.914 0.085 0.000 2.380 169 V HA -0.263 3.857 4.120 0.000 0.000 0.251 169 V C 2.143 178.222 176.094 -0.025 0.000 1.063 169 V CA 1.881 64.189 62.300 0.013 0.000 1.055 169 V CB -0.477 31.232 31.823 -0.191 0.000 0.657 169 V HN 0.254 nan 8.190 nan 0.000 0.455 170 E N -0.369 119.813 120.200 -0.031 0.000 2.106 170 E HA -0.209 4.141 4.350 0.000 0.000 0.192 170 E C 2.459 179.036 176.600 -0.039 0.000 0.984 170 E CA 0.968 57.346 56.400 -0.038 0.000 0.806 170 E CB -0.157 29.519 29.700 -0.040 0.000 0.750 170 E HN 0.460 nan 8.360 nan 0.000 0.458 171 R N 0.605 121.089 120.500 -0.027 0.000 2.096 171 R HA -0.119 4.221 4.340 0.000 0.000 0.235 171 R C 2.230 178.441 176.300 -0.149 0.000 1.127 171 R CA 1.197 57.224 56.100 -0.121 0.000 0.968 171 R CB -0.148 30.112 30.300 -0.066 0.000 0.861 171 R HN 0.121 nan 8.270 nan 0.000 0.440 172 A N 0.159 122.996 122.820 0.030 0.000 1.908 172 A HA -0.127 4.193 4.320 0.000 0.000 0.218 172 A C 2.233 179.786 177.584 -0.051 0.000 1.181 172 A CA 1.667 53.630 52.037 -0.123 0.000 0.627 172 A CB -0.595 18.356 19.000 -0.083 0.000 0.818 172 A HN 0.227 nan 8.150 nan 0.000 0.445 173 V N 0.202 120.105 119.914 -0.018 0.000 2.343 173 V HA -0.269 3.851 4.120 0.000 0.000 0.247 173 V C 2.525 178.629 176.094 0.016 0.000 1.051 173 V CA 2.387 64.688 62.300 0.003 0.000 1.036 173 V CB -0.652 31.165 31.823 -0.009 0.000 0.654 173 V HN 0.703 nan 8.190 nan 0.000 0.451 174 K N -0.343 120.052 120.400 -0.010 0.000 1.991 174 K HA -0.238 4.082 4.320 0.000 0.000 0.212 174 K C 2.152 178.841 176.600 0.148 0.000 1.049 174 K CA 2.244 58.551 56.287 0.033 0.000 0.932 174 K CB -0.349 32.141 32.500 -0.017 0.000 0.717 174 K HN 0.654 nan 8.250 nan 0.000 0.441 175 H N -0.788 118.327 119.070 0.076 0.000 2.321 175 H HA -0.085 4.472 4.556 0.000 0.000 0.300 175 H C 2.114 177.462 175.328 0.035 0.000 1.087 175 H CA 0.660 56.749 56.048 0.069 0.000 1.319 175 H CB -0.015 29.819 29.762 0.120 0.000 1.379 175 H HN 0.414 nan 8.280 nan 0.000 0.501 176 A N 0.568 123.472 122.820 0.141 0.000 1.940 176 A HA -0.193 4.127 4.320 0.000 0.000 0.219 176 A C 2.491 180.115 177.584 0.066 0.000 1.176 176 A CA 1.855 53.935 52.037 0.071 0.000 0.631 176 A CB -0.584 18.438 19.000 0.037 0.000 0.814 176 A HN 0.283 nan 8.150 nan 0.000 0.446 177 S N -0.507 115.234 115.700 0.069 0.000 2.383 177 S HA 0.039 4.510 4.470 0.000 0.000 0.227 177 S C 2.295 176.934 174.600 0.066 0.000 1.026 177 S CA 0.997 59.233 58.200 0.060 0.000 0.981 177 S CB -0.388 62.844 63.200 0.052 0.000 0.818 177 S HN 0.787 nan 8.310 nan 0.000 0.472 178 A N 1.591 124.458 122.820 0.080 0.000 1.877 178 A HA -0.076 4.245 4.320 0.000 0.000 0.216 178 A C 2.049 179.669 177.584 0.059 0.000 1.186 178 A CA 1.309 53.387 52.037 0.068 0.000 0.620 178 A CB -0.737 18.307 19.000 0.072 0.000 0.822 178 A HN 0.480 nan 8.150 nan 0.000 0.443 179 I N -0.328 120.277 120.570 0.058 0.000 2.179 179 I HA -0.275 3.895 4.170 0.000 0.000 0.242 179 I C 2.981 179.128 176.117 0.050 0.000 1.088 179 I CA 1.113 62.440 61.300 0.046 0.000 1.357 179 I CB -0.339 37.684 38.000 0.038 0.000 1.051 179 I HN 0.360 nan 8.210 nan 0.000 0.409 180 A N 0.096 122.947 122.820 0.052 0.000 1.933 180 A HA -0.197 4.123 4.320 0.000 0.000 0.218 180 A C 2.367 179.999 177.584 0.080 0.000 1.175 180 A CA 2.385 54.455 52.037 0.055 0.000 0.628 180 A CB -1.029 18.002 19.000 0.052 0.000 0.814 180 A HN 0.390 nan 8.150 nan 0.000 0.444 181 T N -0.359 114.243 114.554 0.080 0.000 2.777 181 T HA -0.017 4.333 4.350 0.000 0.000 0.266 181 T C 1.980 176.757 174.700 0.129 0.000 1.040 181 T CA 1.376 63.532 62.100 0.093 0.000 1.141 181 T CB -0.572 68.336 68.868 0.066 0.000 0.868 181 T HN 0.582 nan 8.240 nan 0.000 0.444 182 G N 1.146 110.018 108.800 0.121 0.000 2.418 182 G HA2 -0.192 3.769 3.960 0.000 0.000 0.217 182 G HA3 -0.192 3.769 3.960 0.000 0.000 0.217 182 G C 1.565 176.567 174.900 0.169 0.000 1.158 182 G CA 0.637 45.840 45.100 0.172 0.000 0.771 182 G HN 0.404 nan 8.290 nan 0.000 0.545 183 M N 0.725 120.382 119.600 0.095 0.000 2.159 183 M HA 0.016 4.496 4.480 0.000 0.000 0.263 183 M C 3.041 179.361 176.300 0.033 0.000 1.063 183 M CA 1.299 56.619 55.300 0.034 0.000 1.110 183 M CB -0.187 32.408 32.600 -0.007 0.000 1.374 183 M HN 0.317 nan 8.290 nan 0.000 0.411 184 A N 0.189 123.084 122.820 0.126 0.000 1.902 184 A HA -0.197 4.123 4.320 0.000 0.000 0.217 184 A C 1.976 179.764 177.584 0.341 0.000 1.181 184 A CA 1.383 53.571 52.037 0.251 0.000 0.623 184 A CB -0.934 18.270 19.000 0.339 0.000 0.818 184 A HN 0.494 nan 8.150 nan 0.000 0.443 185 F N 1.407 121.423 119.950 0.109 0.000 2.102 185 F HA -0.118 4.409 4.527 0.000 0.000 0.298 185 F C 2.482 178.314 175.800 0.054 0.000 1.105 185 F CA 2.107 60.153 58.000 0.077 0.000 1.239 185 F CB -1.076 37.950 39.000 0.043 0.000 0.991 185 F HN 0.212 nan 8.300 nan 0.000 0.474 186 T N 0.769 115.318 114.554 -0.008 0.000 2.708 186 T HA -0.166 4.184 4.350 0.000 0.000 0.266 186 T C 2.130 176.787 174.700 -0.072 0.000 1.037 186 T CA 1.657 63.688 62.100 -0.115 0.000 1.146 186 T CB -0.171 68.667 68.868 -0.051 0.000 0.865 186 T HN 0.221 nan 8.240 nan 0.000 0.435 187 R N 0.872 121.327 120.500 -0.075 0.000 2.081 187 R HA -0.070 4.270 4.340 0.000 0.000 0.235 187 R C 2.264 178.554 176.300 -0.018 0.000 1.131 187 R CA 1.466 57.474 56.100 -0.153 0.000 0.960 187 R CB -0.262 29.713 30.300 -0.542 0.000 0.856 187 R HN 0.343 nan 8.270 nan 0.000 0.436 188 D N 0.825 121.336 120.400 0.185 0.000 2.104 188 D HA -0.159 4.482 4.640 0.000 0.000 0.194 188 D C 1.989 178.351 176.300 0.103 0.000 0.994 188 D CA 1.170 55.327 54.000 0.263 0.000 0.830 188 D CB -0.200 40.868 40.800 0.447 0.000 0.959 188 D HN 0.183 nan 8.370 nan 0.000 0.452 189 L N 0.528 121.776 121.223 0.041 0.000 2.046 189 L HA -0.067 4.273 4.340 0.000 0.000 0.208 189 L C 2.639 179.507 176.870 -0.003 0.000 1.077 189 L CA 1.366 56.216 54.840 0.017 0.000 0.747 189 L CB -0.887 41.090 42.059 -0.137 0.000 0.896 189 L HN 0.082 nan 8.230 nan 0.000 0.432 190 G N 0.245 109.040 108.800 -0.007 0.000 2.459 190 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 190 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 190 G C 1.373 176.271 174.900 -0.004 0.000 1.183 190 G CA 0.906 46.046 45.100 0.068 0.000 0.776 190 G HN 0.324 nan 8.290 nan 0.000 0.552 191 N N 0.265 118.888 118.700 -0.129 0.000 2.309 191 N HA 0.025 4.765 4.740 0.000 0.000 0.182 191 N C 1.041 176.329 175.510 -0.371 0.000 1.018 191 N CA -0.005 52.816 53.050 -0.381 0.000 0.876 191 N CB -0.243 37.666 38.487 -0.963 0.000 0.972 191 N HN 0.264 nan 8.380 nan 0.000 0.434 192 L N 3.112 124.230 121.223 -0.175 0.000 2.559 192 L HA 0.013 4.353 4.340 0.000 0.000 0.282 192 L C -1.798 174.989 176.870 -0.138 0.000 1.232 192 L CA -0.989 53.874 54.840 0.038 0.000 0.885 192 L CB 0.150 42.242 42.059 0.055 0.000 1.131 192 L HN 0.018 nan 8.230 nan 0.000 0.498 193 P HA 0.117 nan 4.420 nan 0.000 0.274 193 P C -2.303 174.849 177.300 -0.247 0.000 1.231 193 P CA -1.602 61.327 63.100 -0.285 0.000 0.790 193 P CB 0.420 31.872 31.700 -0.413 0.000 0.951 194 P HA -0.113 nan 4.420 nan 0.000 0.230 194 P C 0.906 178.114 177.300 -0.153 0.000 1.158 194 P CA 1.088 64.088 63.100 -0.166 0.000 0.769 194 P CB -0.239 31.360 31.700 -0.168 0.000 0.807 195 N N 0.274 118.859 118.700 -0.191 0.000 2.396 195 N HA -0.077 4.663 4.740 0.000 0.000 0.180 195 N C 1.565 177.013 175.510 -0.104 0.000 1.028 195 N CA 0.915 53.895 53.050 -0.116 0.000 0.893 195 N CB -1.094 37.313 38.487 -0.133 0.000 0.967 195 N HN 0.268 nan 8.380 nan 0.000 0.440 196 L N -0.503 120.580 121.223 -0.233 0.000 2.362 196 L HA 0.223 4.563 4.340 0.000 0.000 0.204 196 L C 0.692 177.101 176.870 -0.768 0.000 1.060 196 L CA -0.009 54.589 54.840 -0.404 0.000 0.827 196 L CB 0.089 41.958 42.059 -0.318 0.000 1.027 196 L HN 0.103 nan 8.230 nan 0.000 0.474 197 C N 2.159 121.135 119.300 -0.541 0.000 2.158 197 C HA 0.358 4.818 4.460 0.000 0.000 0.350 197 C C 0.369 175.303 174.990 -0.094 0.000 1.064 197 C CA -0.678 58.109 59.018 -0.385 0.000 1.507 197 C CB -2.145 25.494 27.740 -0.168 0.000 1.934 197 C HN 0.411 nan 8.230 nan 0.000 0.479 198 H N 3.431 122.576 119.070 0.125 0.000 2.771 198 H HA 0.605 5.161 4.556 0.001 0.000 0.344 198 H C -2.419 173.028 175.328 0.198 0.000 1.260 198 H CA -2.553 53.574 56.048 0.131 0.000 1.276 198 H CB -0.516 29.295 29.762 0.082 0.000 1.881 198 H HN 0.004 nan 8.280 nan 0.000 0.615 199 P HA -0.144 nan 4.420 nan 0.000 0.215 199 P C 1.292 178.769 177.300 0.294 0.000 1.153 199 P CA 2.127 65.389 63.100 0.269 0.000 0.853 199 P CB 0.073 31.881 31.700 0.181 0.000 0.788 200 S N -1.103 114.799 115.700 0.336 0.000 2.370 200 S HA -0.195 4.275 4.470 0.000 0.000 0.226 200 S C 1.638 176.454 174.600 0.360 0.000 1.033 200 S CA 1.167 59.541 58.200 0.291 0.000 1.011 200 S CB -1.305 62.008 63.200 0.188 0.000 0.852 200 S HN 0.129 nan 8.310 nan 0.000 0.457 201 F N 2.301 122.466 119.950 0.359 0.000 2.120 201 F HA -0.135 4.392 4.527 0.000 0.000 0.300 201 F C 1.758 177.614 175.800 0.092 0.000 1.095 201 F CA 1.382 59.428 58.000 0.077 0.000 1.249 201 F CB -0.379 38.456 39.000 -0.275 0.000 0.995 201 F HN 0.111 nan 8.300 nan 0.000 0.480 202 L N -0.463 120.797 121.223 0.062 0.000 2.217 202 L HA -0.095 4.245 4.340 0.000 0.000 0.211 202 L C 2.761 179.689 176.870 0.096 0.000 1.107 202 L CA 0.781 55.629 54.840 0.014 0.000 0.783 202 L CB -1.164 41.039 42.059 0.240 0.000 0.919 202 L HN 0.256 nan 8.230 nan 0.000 0.442 203 A N 0.102 122.986 122.820 0.107 0.000 1.865 203 A HA -0.202 4.118 4.320 0.000 0.000 0.217 203 A C 2.207 179.826 177.584 0.058 0.000 1.191 203 A CA 1.512 53.611 52.037 0.103 0.000 0.623 203 A CB -0.366 18.695 19.000 0.100 0.000 0.826 203 A HN 0.300 nan 8.150 nan 0.000 0.444 204 E N -0.026 120.172 120.200 -0.003 0.000 2.058 204 E HA -0.201 4.149 4.350 0.000 0.000 0.194 204 E C 2.231 178.772 176.600 -0.097 0.000 0.997 204 E CA 1.241 57.617 56.400 -0.040 0.000 0.801 204 E CB -0.486 29.188 29.700 -0.042 0.000 0.746 204 E HN 0.591 nan 8.360 nan 0.000 0.450 205 Q N 0.135 119.774 119.800 -0.269 0.000 2.077 205 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 205 Q C 2.127 178.153 176.000 0.043 0.000 0.989 205 Q CA 1.711 57.368 55.803 -0.244 0.000 0.853 205 Q CB -0.525 27.906 28.738 -0.511 0.000 0.907 205 Q HN 0.298 nan 8.270 nan 0.000 0.418 206 A N 0.939 123.894 122.820 0.225 0.000 1.969 206 A HA -0.165 4.155 4.320 0.000 0.000 0.218 206 A C 2.084 179.786 177.584 0.197 0.000 1.169 206 A CA 1.418 53.675 52.037 0.368 0.000 0.635 206 A CB -0.252 18.950 19.000 0.337 0.000 0.810 206 A HN 0.279 nan 8.150 nan 0.000 0.445 207 K N -0.074 120.399 120.400 0.121 0.000 2.026 207 K HA -0.145 4.175 4.320 0.000 0.000 0.208 207 K C 1.928 178.581 176.600 0.087 0.000 1.048 207 K CA 1.578 57.921 56.287 0.092 0.000 0.929 207 K CB -0.213 32.327 32.500 0.067 0.000 0.713 207 K HN 0.607 nan 8.250 nan 0.000 0.439 208 E N 0.866 121.106 120.200 0.067 0.000 2.085 208 E HA -0.232 4.118 4.350 0.000 0.000 0.194 208 E C 2.046 178.701 176.600 0.091 0.000 0.994 208 E CA 1.078 57.511 56.400 0.054 0.000 0.801 208 E CB -0.151 29.561 29.700 0.020 0.000 0.743 208 E HN 0.116 nan 8.360 nan 0.000 0.453 209 L N 0.749 122.054 121.223 0.136 0.000 2.093 209 L HA -0.057 4.283 4.340 0.000 0.000 0.208 209 L C 2.221 179.234 176.870 0.238 0.000 1.085 209 L CA 1.915 56.879 54.840 0.207 0.000 0.755 209 L CB -0.678 41.529 42.059 0.247 0.000 0.904 209 L HN 0.110 nan 8.230 nan 0.000 0.435 210 G N -0.727 108.179 108.800 0.177 0.000 2.446 210 G HA2 -0.289 3.672 3.960 0.000 0.000 0.217 210 G HA3 -0.289 3.672 3.960 0.000 0.000 0.217 210 G C 1.671 176.653 174.900 0.136 0.000 1.168 210 G CA 0.913 46.105 45.100 0.153 0.000 0.771 210 G HN 0.392 nan 8.290 nan 0.000 0.551 211 K N 0.545 121.006 120.400 0.102 0.000 2.147 211 K HA 0.058 4.378 4.320 0.000 0.000 0.205 211 K C 2.728 179.354 176.600 0.044 0.000 1.049 211 K CA 0.985 57.311 56.287 0.065 0.000 0.936 211 K CB -0.137 32.389 32.500 0.045 0.000 0.722 211 K HN 0.297 nan 8.250 nan 0.000 0.446 212 A N 0.789 123.638 122.820 0.047 0.000 2.169 212 A HA -0.017 4.303 4.320 0.000 0.000 0.212 212 A C 0.227 177.653 177.584 -0.263 0.000 1.153 212 A CA 0.432 52.415 52.037 -0.090 0.000 0.756 212 A CB -0.066 18.871 19.000 -0.105 0.000 0.813 212 A HN 0.200 nan 8.150 nan 0.000 0.471 213 H N -1.359 117.742 119.070 0.052 0.000 2.589 213 H HA 0.245 4.801 4.556 0.000 0.000 0.351 213 H C 0.388 175.762 175.328 0.077 0.000 1.074 213 H CA -0.515 55.576 56.048 0.072 0.000 1.203 213 H CB 2.229 32.050 29.762 0.098 0.000 1.558 213 H HN 0.139 nan 8.280 nan 0.000 0.522 214 K N 2.877 123.372 120.400 0.158 0.000 2.057 214 K HA 0.007 4.327 4.320 0.000 0.000 0.206 214 K C 1.674 178.337 176.600 0.105 0.000 1.050 214 K CA 1.477 57.824 56.287 0.100 0.000 0.935 214 K CB -0.138 32.402 32.500 0.068 0.000 0.715 214 K HN 0.623 nan 8.250 nan 0.000 0.439 215 A N -0.033 122.868 122.820 0.135 0.000 2.238 215 A HA 0.177 4.497 4.320 0.000 0.000 0.208 215 A C 0.153 177.791 177.584 0.089 0.000 1.177 215 A CA -0.011 52.062 52.037 0.059 0.000 0.804 215 A CB -0.273 18.729 19.000 0.004 0.000 0.823 215 A HN 0.248 nan 8.150 nan 0.000 0.482 216 L N 0.604 121.932 121.223 0.175 0.000 2.333 216 L HA 0.509 4.850 4.340 0.000 0.000 0.280 216 L C -1.101 175.847 176.870 0.130 0.000 1.004 216 L CA -0.386 54.562 54.840 0.180 0.000 0.820 216 L CB 1.426 43.611 42.059 0.211 0.000 1.247 216 L HN -0.028 nan 8.230 nan 0.000 0.416 217 K N 4.764 125.227 120.400 0.106 0.000 2.270 217 K HA 0.672 4.992 4.320 0.000 0.000 0.255 217 K C -1.338 175.319 176.600 0.094 0.000 0.936 217 K CA -0.693 55.650 56.287 0.093 0.000 0.809 217 K CB 2.447 34.996 32.500 0.081 0.000 1.131 217 K HN 0.364 nan 8.250 nan 0.000 0.427 218 V N 2.234 122.203 119.914 0.092 0.000 2.540 218 V HA 0.324 4.444 4.120 0.000 0.000 0.302 218 V C -0.479 175.666 176.094 0.084 0.000 1.035 218 V CA -0.774 61.579 62.300 0.087 0.000 0.873 218 V CB 1.890 33.770 31.823 0.095 0.000 0.992 218 V HN 0.668 nan 8.190 nan 0.000 0.428 219 E N 3.050 123.302 120.200 0.086 0.000 2.210 219 E HA 0.618 4.968 4.350 0.000 0.000 0.266 219 E C -1.506 175.133 176.600 0.064 0.000 0.883 219 E CA -0.656 55.794 56.400 0.084 0.000 0.761 219 E CB 2.766 32.534 29.700 0.115 0.000 1.156 219 E HN 0.410 nan 8.360 nan 0.000 0.412 220 V N 4.205 124.150 119.914 0.052 0.000 2.357 220 V HA 0.247 4.367 4.120 0.000 0.000 0.284 220 V C -0.802 175.301 176.094 0.015 0.000 1.018 220 V CA -0.798 61.523 62.300 0.035 0.000 0.841 220 V CB 0.836 32.687 31.823 0.046 0.000 0.991 220 V HN 0.482 nan 8.190 nan 0.000 0.437 221 L N 5.877 127.088 121.223 -0.021 0.000 2.275 221 L HA 0.497 4.838 4.340 0.000 0.000 0.288 221 L C 0.334 177.163 176.870 -0.068 0.000 1.046 221 L CA -0.184 54.626 54.840 -0.050 0.000 0.805 221 L CB 1.050 43.044 42.059 -0.108 0.000 1.193 221 L HN 0.793 nan 8.230 nan 0.000 0.426 222 D N 0.922 121.297 120.400 -0.042 0.000 2.478 222 D HA 0.069 4.710 4.640 0.000 0.000 0.274 222 D C 0.852 177.121 176.300 -0.052 0.000 1.234 222 D CA -0.474 53.506 54.000 -0.034 0.000 1.069 222 D CB 0.473 41.271 40.800 -0.002 0.000 1.113 222 D HN 0.579 nan 8.370 nan 0.000 0.571 223 E N -0.528 119.665 120.200 -0.012 0.000 2.077 223 E HA -0.238 4.112 4.350 0.000 0.000 0.193 223 E C 1.765 178.434 176.600 0.115 0.000 0.989 223 E CA 0.989 57.417 56.400 0.048 0.000 0.800 223 E CB 0.058 29.798 29.700 0.066 0.000 0.746 223 E HN 0.416 nan 8.360 nan 0.000 0.452 224 K N 0.448 120.888 120.400 0.066 0.000 2.026 224 K HA -0.217 4.103 4.320 0.000 0.000 0.208 224 K C 2.211 178.799 176.600 -0.020 0.000 1.048 224 K CA 1.628 57.931 56.287 0.028 0.000 0.929 224 K CB -0.028 32.483 32.500 0.019 0.000 0.713 224 K HN -0.126 nan 8.250 nan 0.000 0.439 225 K N 1.258 121.644 120.400 -0.022 0.000 2.026 225 K HA -0.084 4.236 4.320 0.000 0.000 0.208 225 K C 1.751 178.315 176.600 -0.060 0.000 1.048 225 K CA 1.337 57.604 56.287 -0.033 0.000 0.929 225 K CB -0.296 32.189 32.500 -0.026 0.000 0.713 225 K HN 0.128 nan 8.250 nan 0.000 0.439 226 I N 1.001 121.507 120.570 -0.106 0.000 2.118 226 I HA -0.364 3.806 4.170 0.000 0.000 0.241 226 I C 2.576 178.642 176.117 -0.086 0.000 1.070 226 I CA 1.666 62.866 61.300 -0.167 0.000 1.327 226 I CB -0.321 37.483 38.000 -0.328 0.000 1.034 226 I HN 0.272 nan 8.210 nan 0.000 0.405 227 K N 0.609 120.956 120.400 -0.089 0.000 2.032 227 K HA -0.248 4.072 4.320 0.000 0.000 0.209 227 K C 1.696 178.201 176.600 -0.159 0.000 1.048 227 K CA 2.154 58.283 56.287 -0.262 0.000 0.927 227 K CB -0.119 32.054 32.500 -0.545 0.000 0.712 227 K HN 0.243 nan 8.250 nan 0.000 0.441 228 D N 0.761 121.101 120.400 -0.101 0.000 2.178 228 D HA -0.120 4.520 4.640 0.000 0.000 0.201 228 D C 1.638 177.922 176.300 -0.027 0.000 0.980 228 D CA 0.806 54.770 54.000 -0.060 0.000 0.842 228 D CB -0.053 40.723 40.800 -0.040 0.000 0.948 228 D HN 0.231 nan 8.370 nan 0.000 0.472 229 L N -0.358 120.861 121.223 -0.007 0.000 2.622 229 L HA 0.084 4.425 4.340 0.000 0.000 0.233 229 L C 1.340 178.230 176.870 0.033 0.000 1.156 229 L CA 0.430 55.291 54.840 0.034 0.000 0.866 229 L CB -0.524 41.587 42.059 0.087 0.000 0.980 229 L HN 0.134 nan 8.230 nan 0.000 0.448 230 G N 0.312 109.113 108.800 0.001 0.000 2.176 230 G HA2 -0.321 3.640 3.960 0.000 0.000 0.252 230 G HA3 -0.321 3.640 3.960 0.000 0.000 0.252 230 G C 0.321 175.249 174.900 0.047 0.000 1.024 230 G CA -0.094 45.011 45.100 0.009 0.000 0.755 230 G HN 0.359 nan 8.290 nan 0.000 0.507 231 M N 1.692 121.327 119.600 0.057 0.000 3.254 231 M HA 0.328 4.809 4.480 0.000 0.000 0.257 231 M C 1.897 178.291 176.300 0.156 0.000 1.490 231 M CA 0.545 55.919 55.300 0.123 0.000 1.620 231 M CB 0.189 32.868 32.600 0.131 0.000 1.157 231 M HN 0.223 nan 8.290 nan 0.000 0.541 232 G N 0.978 109.856 108.800 0.130 0.000 2.432 232 G HA2 -0.147 3.813 3.960 0.000 0.000 0.219 232 G HA3 -0.147 3.813 3.960 0.000 0.000 0.219 232 G C 1.506 176.520 174.900 0.190 0.000 1.135 232 G CA 1.034 46.219 45.100 0.142 0.000 0.767 232 G HN 0.696 nan 8.290 nan 0.000 0.550 233 A N 0.347 123.273 122.820 0.176 0.000 1.872 233 A HA 0.163 4.483 4.320 0.000 0.000 0.214 233 A C 2.170 179.870 177.584 0.193 0.000 1.187 233 A CA 1.200 53.329 52.037 0.153 0.000 0.614 233 A CB -0.607 18.452 19.000 0.100 0.000 0.826 233 A HN 0.356 nan 8.150 nan 0.000 0.442 234 F N -1.355 118.630 119.950 0.057 0.000 2.065 234 F HA -0.280 4.247 4.527 0.001 0.000 0.298 234 F C 2.301 178.143 175.800 0.070 0.000 1.112 234 F CA 2.049 60.078 58.000 0.047 0.000 1.212 234 F CB -0.250 38.778 39.000 0.048 0.000 0.975 234 F HN 0.392 nan 8.300 nan 0.000 0.476 235 Y N 0.651 121.108 120.300 0.261 0.000 2.145 235 Y HA -0.251 4.299 4.550 0.001 0.000 0.286 235 Y C 2.340 178.306 175.900 0.111 0.000 1.145 235 Y CA 1.538 59.712 58.100 0.122 0.000 1.148 235 Y CB -0.870 37.616 38.460 0.044 0.000 0.981 235 Y HN 0.105 nan 8.280 nan 0.000 0.507 236 A N -0.749 122.212 122.820 0.234 0.000 1.948 236 A HA -0.205 4.115 4.320 0.000 0.000 0.220 236 A C 2.341 179.944 177.584 0.031 0.000 1.177 236 A CA 2.122 54.233 52.037 0.124 0.000 0.636 236 A CB -1.367 17.710 19.000 0.128 0.000 0.815 236 A HN 0.353 nan 8.150 nan 0.000 0.449 237 V N -0.475 119.469 119.914 0.049 0.000 2.295 237 V HA -0.160 3.960 4.120 0.000 0.000 0.246 237 V C 2.649 178.733 176.094 -0.016 0.000 1.049 237 V CA 2.070 64.375 62.300 0.008 0.000 1.024 237 V CB -1.138 30.680 31.823 -0.008 0.000 0.648 237 V HN 0.627 nan 8.190 nan 0.000 0.447 238 G N -0.493 108.295 108.800 -0.020 0.000 2.880 238 G HA2 -0.126 3.834 3.960 0.000 0.000 0.209 238 G HA3 -0.126 3.834 3.960 0.000 0.000 0.209 238 G C 1.379 176.178 174.900 -0.168 0.000 1.157 238 G CA 0.550 45.614 45.100 -0.061 0.000 0.779 238 G HN 0.673 nan 8.290 nan 0.000 0.539 239 Q N -0.089 119.553 119.800 -0.263 0.000 2.224 239 Q HA 0.068 4.408 4.340 0.000 0.000 0.203 239 Q C 2.210 178.129 176.000 -0.135 0.000 0.970 239 Q CA 1.322 56.939 55.803 -0.310 0.000 0.865 239 Q CB -0.451 28.072 28.738 -0.358 0.000 0.922 239 Q HN 0.205 nan 8.270 nan 0.000 0.445 240 G N 0.777 109.530 108.800 -0.080 0.000 2.744 240 G HA2 -0.061 3.900 3.960 0.000 0.000 0.211 240 G HA3 -0.061 3.900 3.960 0.000 0.000 0.211 240 G C 0.364 175.244 174.900 -0.034 0.000 1.143 240 G CA 0.249 45.325 45.100 -0.041 0.000 0.788 240 G HN 0.323 nan 8.290 nan 0.000 0.534 241 S N -0.679 114.995 115.700 -0.042 0.000 2.646 241 S HA 0.305 4.776 4.470 0.000 0.000 0.276 241 S C 0.794 175.371 174.600 -0.039 0.000 1.222 241 S CA -0.598 57.585 58.200 -0.028 0.000 1.014 241 S CB 1.272 64.464 63.200 -0.013 0.000 0.991 241 S HN 0.063 nan 8.310 nan 0.000 0.533 242 D N 0.892 121.271 120.400 -0.035 0.000 2.277 242 D HA 0.053 4.693 4.640 0.000 0.000 0.208 242 D C 0.076 176.341 176.300 -0.059 0.000 0.962 242 D CA 0.921 54.895 54.000 -0.042 0.000 0.865 242 D CB 0.133 40.909 40.800 -0.040 0.000 0.939 242 D HN 0.396 nan 8.370 nan 0.000 0.510 243 Q N 1.580 121.343 119.800 -0.062 0.000 2.349 243 Q HA 0.247 4.587 4.340 0.000 0.000 0.254 243 Q C -2.272 173.697 176.000 -0.052 0.000 0.980 243 Q CA -1.931 53.818 55.803 -0.090 0.000 0.924 243 Q CB 1.371 30.057 28.738 -0.088 0.000 1.209 243 Q HN 0.167 nan 8.270 nan 0.000 0.445 244 P HA 0.239 nan 4.420 nan 0.000 0.274 244 P C -2.581 174.718 177.300 -0.002 0.000 1.237 244 P CA -1.494 61.583 63.100 -0.038 0.000 0.793 244 P CB -0.122 31.560 31.700 -0.030 0.000 0.977 245 P HA 0.226 nan 4.420 nan 0.000 0.272 245 P C -0.495 176.830 177.300 0.041 0.000 1.230 245 P CA 0.108 63.255 63.100 0.078 0.000 0.788 245 P CB 0.584 32.344 31.700 0.100 0.000 0.949 246 R N 1.138 121.701 120.500 0.105 0.000 2.673 246 R HA 0.523 4.864 4.340 0.000 0.000 0.281 246 R C -1.104 175.241 176.300 0.075 0.000 0.991 246 R CA -1.084 55.041 56.100 0.042 0.000 0.896 246 R CB 1.685 32.034 30.300 0.083 0.000 1.201 246 R HN 0.430 nan 8.270 nan 0.000 0.457 247 L N 3.840 125.023 121.223 -0.066 0.000 2.276 247 L HA 0.533 4.873 4.340 0.000 0.000 0.286 247 L C -0.860 175.990 176.870 -0.034 0.000 1.024 247 L CA -0.199 54.625 54.840 -0.028 0.000 0.826 247 L CB 0.798 42.731 42.059 -0.209 0.000 1.211 247 L HN 0.547 nan 8.230 nan 0.000 0.422 248 I N 5.584 126.157 120.570 0.006 0.000 2.377 248 I HA 0.437 4.607 4.170 0.000 0.000 0.293 248 I C -0.704 175.400 176.117 -0.022 0.000 0.987 248 I CA -0.810 60.489 61.300 -0.003 0.000 1.185 248 I CB 1.856 39.855 38.000 -0.001 0.000 1.341 248 I HN 0.258 nan 8.210 nan 0.000 0.455 249 V N 7.631 127.553 119.914 0.013 0.000 2.378 249 V HA 0.402 4.522 4.120 0.000 0.000 0.288 249 V C -0.477 175.629 176.094 0.021 0.000 1.016 249 V CA -0.525 61.800 62.300 0.042 0.000 0.840 249 V CB 1.472 33.398 31.823 0.171 0.000 0.994 249 V HN 0.396 nan 8.190 nan 0.000 0.431 250 L N 4.739 125.944 121.223 -0.031 0.000 2.345 250 L HA 0.539 4.879 4.340 0.000 0.000 0.274 250 L C -0.017 176.851 176.870 -0.003 0.000 0.999 250 L CA -0.114 54.721 54.840 -0.008 0.000 0.849 250 L CB 1.278 43.309 42.059 -0.048 0.000 1.220 250 L HN 0.467 nan 8.230 nan 0.000 0.422 251 N N 2.435 121.159 118.700 0.041 0.000 2.501 251 N HA 0.140 4.881 4.740 0.000 0.000 0.245 251 N C -1.572 174.006 175.510 0.113 0.000 0.974 251 N CA -0.401 52.673 53.050 0.040 0.000 0.941 251 N CB 0.807 39.326 38.487 0.054 0.000 1.122 251 N HN 0.492 nan 8.380 nan 0.000 0.507 252 Y N 3.518 123.813 120.300 -0.008 0.000 2.385 252 Y HA 0.295 4.846 4.550 0.000 0.000 0.341 252 Y C -0.440 175.477 175.900 0.028 0.000 0.965 252 Y CA -0.582 57.526 58.100 0.013 0.000 1.180 252 Y CB 0.728 39.190 38.460 0.005 0.000 1.139 252 Y HN 0.329 nan 8.280 nan 0.000 0.502 253 Q N 5.432 124.995 119.800 -0.396 0.000 2.503 253 Q HA 0.276 4.617 4.340 0.000 0.000 0.227 253 Q C 0.444 176.072 176.000 -0.619 0.000 1.109 253 Q CA 0.195 55.782 55.803 -0.360 0.000 0.922 253 Q CB 1.394 30.036 28.738 -0.161 0.000 1.249 253 Q HN 1.111 nan 8.270 nan 0.000 0.530 254 G N 1.302 109.692 108.800 -0.685 0.000 2.848 254 G HA2 0.174 4.134 3.960 0.000 0.000 0.213 254 G HA3 0.174 4.134 3.960 0.000 0.000 0.213 254 G C 0.628 175.475 174.900 -0.089 0.000 1.101 254 G CA 0.341 45.182 45.100 -0.431 0.000 0.778 254 G HN 0.547 nan 8.290 nan 0.000 0.536 255 G N 0.165 108.943 108.800 -0.037 0.000 2.531 255 G HA2 0.467 4.427 3.960 0.000 0.000 0.281 255 G HA3 0.467 4.427 3.960 0.000 0.000 0.281 255 G C 0.037 174.933 174.900 -0.007 0.000 1.382 255 G CA -0.663 44.448 45.100 0.018 0.000 1.045 255 G HN 0.231 nan 8.290 nan 0.000 0.533 256 K N -0.927 119.478 120.400 0.008 0.000 2.159 256 K HA 0.073 4.394 4.320 0.000 0.000 0.242 256 K C 1.435 178.032 176.600 -0.004 0.000 1.043 256 K CA -0.377 55.911 56.287 0.001 0.000 0.856 256 K CB 0.342 32.846 32.500 0.007 0.000 1.072 256 K HN 0.271 nan 8.250 nan 0.000 0.514 257 K N 0.827 121.225 120.400 -0.003 0.000 2.026 257 K HA -0.095 4.225 4.320 0.000 0.000 0.208 257 K C 0.634 177.235 176.600 0.002 0.000 1.048 257 K CA 1.782 58.068 56.287 -0.002 0.000 0.929 257 K CB -0.167 32.333 32.500 -0.000 0.000 0.713 257 K HN 0.594 nan 8.250 nan 0.000 0.439 258 A N 1.141 123.962 122.820 0.002 0.000 3.257 258 A HA 0.245 4.565 4.320 0.000 0.000 0.308 258 A C -1.090 176.492 177.584 -0.003 0.000 1.175 258 A CA -0.592 51.446 52.037 0.001 0.000 1.018 258 A CB -0.084 18.917 19.000 0.001 0.000 1.088 258 A HN 0.108 nan 8.150 nan 0.000 0.567 259 D N 1.290 121.689 120.400 -0.003 0.000 2.232 259 D HA 0.203 4.843 4.640 0.000 0.000 0.242 259 D C -0.208 176.068 176.300 -0.040 0.000 1.093 259 D CA 0.053 54.047 54.000 -0.011 0.000 0.845 259 D CB 1.147 41.956 40.800 0.015 0.000 1.124 259 D HN 0.294 nan 8.370 nan 0.000 0.467 260 K N 3.909 124.259 120.400 -0.083 0.000 2.416 260 K HA 0.153 4.473 4.320 0.000 0.000 0.283 260 K C -2.051 174.397 176.600 -0.254 0.000 1.037 260 K CA -1.062 55.148 56.287 -0.129 0.000 0.995 260 K CB 0.636 33.055 32.500 -0.135 0.000 0.938 260 K HN 0.244 nan 8.250 nan 0.000 0.475 261 P HA 0.067 nan 4.420 nan 0.000 0.274 261 P C -0.797 176.309 177.300 -0.323 0.000 1.237 261 P CA -0.144 62.860 63.100 -0.160 0.000 0.793 261 P CB 0.482 32.165 31.700 -0.029 0.000 0.977 262 F N -0.071 119.902 119.950 0.038 0.000 2.394 262 F HA 0.307 4.834 4.527 0.000 0.000 0.340 262 F C 0.582 176.374 175.800 -0.014 0.000 1.105 262 F CA -0.483 57.546 58.000 0.048 0.000 1.124 262 F CB 1.059 40.129 39.000 0.116 0.000 1.145 262 F HN -0.069 nan 8.300 nan 0.000 0.505 263 V N 5.177 125.154 119.914 0.104 0.000 2.409 263 V HA 0.395 4.516 4.120 0.000 0.000 0.291 263 V C -0.271 175.838 176.094 0.024 0.000 1.020 263 V CA -0.773 61.526 62.300 -0.001 0.000 0.848 263 V CB 1.594 33.372 31.823 -0.074 0.000 0.990 263 V HN 0.535 nan 8.190 nan 0.000 0.430 264 L N 5.550 126.775 121.223 0.002 0.000 2.296 264 L HA 0.667 5.007 4.340 0.000 0.000 0.286 264 L C -0.671 176.195 176.870 -0.007 0.000 1.023 264 L CA -0.765 54.071 54.840 -0.007 0.000 0.812 264 L CB 1.923 43.966 42.059 -0.028 0.000 1.223 264 L HN 0.337 nan 8.230 nan 0.000 0.421 265 V N 2.054 121.985 119.914 0.028 0.000 2.409 265 V HA 0.612 4.732 4.120 0.000 0.000 0.291 265 V C 0.442 176.554 176.094 0.030 0.000 1.020 265 V CA -0.492 61.836 62.300 0.046 0.000 0.848 265 V CB 1.573 33.464 31.823 0.112 0.000 0.990 265 V HN 0.871 nan 8.190 nan 0.000 0.430 266 G N 3.036 111.833 108.800 -0.004 0.000 2.416 266 G HA2 0.489 4.450 3.960 0.000 0.000 0.324 266 G HA3 0.489 4.450 3.960 0.000 0.000 0.324 266 G C -0.620 174.273 174.900 -0.011 0.000 1.194 266 G CA -0.688 44.407 45.100 -0.009 0.000 0.922 266 G HN 0.637 nan 8.290 nan 0.000 0.467 267 K N 1.634 122.033 120.400 -0.000 0.000 2.349 267 K HA 0.340 4.660 4.320 0.000 0.000 0.289 267 K C 0.578 177.171 176.600 -0.012 0.000 1.064 267 K CA -0.211 56.062 56.287 -0.024 0.000 0.947 267 K CB 0.445 32.941 32.500 -0.008 0.000 1.007 267 K HN 0.454 nan 8.250 nan 0.000 0.478 268 G N 6.397 115.184 108.800 -0.022 0.000 4.873 268 G HA2 0.228 4.189 3.960 0.000 0.000 0.314 268 G HA3 0.228 4.189 3.960 0.000 0.000 0.314 268 G C -0.190 174.721 174.900 0.017 0.000 1.426 268 G CA -0.475 44.637 45.100 0.021 0.000 1.136 268 G HN 0.530 nan 8.290 nan 0.000 0.589 269 I N 2.941 123.501 120.570 -0.016 0.000 2.347 269 I HA 0.084 4.254 4.170 0.000 0.000 0.294 269 I C 1.778 177.888 176.117 -0.012 0.000 1.090 269 I CA 0.094 61.379 61.300 -0.024 0.000 1.314 269 I CB 0.404 38.362 38.000 -0.069 0.000 1.423 269 I HN 0.305 nan 8.210 nan 0.000 0.503 270 T N 2.969 117.550 114.554 0.045 0.000 3.014 270 T HA 0.043 4.393 4.350 0.000 0.000 0.263 270 T C 0.277 175.051 174.700 0.122 0.000 1.078 270 T CA 0.516 62.660 62.100 0.073 0.000 1.135 270 T CB 0.109 69.052 68.868 0.124 0.000 0.895 270 T HN 0.274 nan 8.240 nan 0.000 0.480 271 F N 0.951 120.868 119.950 -0.056 0.000 2.608 271 F HA 0.528 5.055 4.527 0.000 0.000 0.309 271 F C -2.062 173.697 175.800 -0.068 0.000 1.103 271 F CA -1.601 56.347 58.000 -0.086 0.000 0.954 271 F CB 2.238 41.185 39.000 -0.089 0.000 1.267 271 F HN -0.141 nan 8.300 nan 0.000 0.444 272 D N 2.467 122.318 120.400 -0.915 0.000 2.464 272 D HA 0.192 4.832 4.640 0.000 0.000 0.243 272 D C 0.811 176.775 176.300 -0.560 0.000 1.104 272 D CA 0.009 53.690 54.000 -0.531 0.000 0.883 272 D CB 1.243 41.816 40.800 -0.378 0.000 1.050 272 D HN 0.606 nan 8.370 nan 0.000 0.524 273 T N 0.263 114.715 114.554 -0.169 0.000 3.085 273 T HA 0.201 4.552 4.350 0.000 0.000 0.263 273 T C 1.605 176.278 174.700 -0.044 0.000 1.127 273 T CA 0.763 62.863 62.100 -0.001 0.000 1.103 273 T CB 0.051 68.996 68.868 0.129 0.000 0.921 273 T HN 0.536 nan 8.240 nan 0.000 0.510 274 G N 0.672 109.426 108.800 -0.078 0.000 2.241 274 G HA2 0.118 4.078 3.960 0.000 0.000 0.244 274 G HA3 0.118 4.078 3.960 0.000 0.000 0.244 274 G C 1.188 176.070 174.900 -0.030 0.000 0.998 274 G CA 0.391 45.459 45.100 -0.053 0.000 0.621 274 G HN 1.769 nan 8.290 nan 0.000 0.519 275 G N 0.215 109.008 108.800 -0.012 0.000 2.512 275 G HA2 -0.156 3.805 3.960 0.000 0.000 0.254 275 G HA3 -0.156 3.805 3.960 0.000 0.000 0.254 275 G C 0.916 175.816 174.900 -0.000 0.000 1.199 275 G CA 0.535 45.633 45.100 -0.004 0.000 0.941 275 G HN 0.962 nan 8.290 nan 0.000 0.569 276 I N 1.625 122.194 120.570 -0.001 0.000 2.226 276 I HA -0.068 4.102 4.170 0.000 0.000 0.245 276 I C 2.204 178.321 176.117 0.000 0.000 1.100 276 I CA 2.051 63.352 61.300 0.001 0.000 1.374 276 I CB -1.477 36.524 38.000 0.002 0.000 1.057 276 I HN 0.381 nan 8.210 nan 0.000 0.413 277 S N 2.851 118.548 115.700 -0.004 0.000 4.117 277 S HA 0.110 4.580 4.470 0.000 0.000 0.191 277 S C 0.274 174.869 174.600 -0.007 0.000 1.308 277 S CA -0.315 57.882 58.200 -0.006 0.000 0.906 277 S CB -1.039 62.154 63.200 -0.011 0.000 1.565 277 S HN 0.129 nan 8.310 nan 0.000 0.439 278 L N 2.911 124.133 121.223 -0.001 0.000 2.490 278 L HA 0.093 4.434 4.340 0.000 0.000 0.274 278 L C 0.498 177.368 176.870 -0.000 0.000 1.201 278 L CA 0.621 55.463 54.840 0.003 0.000 0.869 278 L CB 0.355 42.419 42.059 0.010 0.000 1.123 278 L HN 0.327 nan 8.230 nan 0.000 0.484 279 K N 5.498 125.896 120.400 -0.003 0.000 2.219 279 K HA 0.282 4.603 4.320 0.000 0.000 0.258 279 K C -2.100 174.506 176.600 0.010 0.000 1.008 279 K CA -1.444 54.841 56.287 -0.003 0.000 0.928 279 K CB -0.098 32.392 32.500 -0.017 0.000 0.983 279 K HN 0.503 nan 8.250 nan 0.000 0.484 280 P HA -0.004 nan 4.420 nan 0.000 0.272 280 P C 0.589 177.903 177.300 0.023 0.000 1.230 280 P CA -0.258 62.852 63.100 0.015 0.000 0.788 280 P CB 0.519 32.228 31.700 0.014 0.000 0.949 281 G N 0.710 109.524 108.800 0.024 0.000 2.422 281 G HA2 -0.062 3.898 3.960 0.000 0.000 0.218 281 G HA3 -0.062 3.898 3.960 0.000 0.000 0.218 281 G C 0.625 175.545 174.900 0.033 0.000 1.146 281 G CA 0.654 45.771 45.100 0.029 0.000 0.769 281 G HN 0.819 nan 8.290 nan 0.000 0.547 282 A N -0.258 122.579 122.820 0.028 0.000 2.488 282 A HA 0.492 4.812 4.320 0.000 0.000 0.249 282 A C 1.727 179.337 177.584 0.043 0.000 1.083 282 A CA 0.855 52.911 52.037 0.031 0.000 0.768 282 A CB -0.358 18.658 19.000 0.026 0.000 1.017 282 A HN 1.760 nan 8.150 nan 0.000 0.496 283 G N 1.854 110.684 108.800 0.050 0.000 2.175 283 G HA2 -0.346 3.614 3.960 0.000 0.000 0.265 283 G HA3 -0.346 3.614 3.960 0.000 0.000 0.265 283 G C 0.922 175.861 174.900 0.066 0.000 0.979 283 G CA 0.811 45.952 45.100 0.068 0.000 0.663 283 G HN 0.849 nan 8.290 nan 0.000 0.533 284 M N 0.834 120.473 119.600 0.064 0.000 2.358 284 M HA -0.070 4.410 4.480 0.000 0.000 0.264 284 M C 2.421 178.805 176.300 0.139 0.000 1.064 284 M CA 2.419 57.769 55.300 0.082 0.000 1.093 284 M CB -0.291 32.383 32.600 0.123 0.000 1.401 284 M HN 0.456 nan 8.290 nan 0.000 0.440 285 D N -0.108 120.353 120.400 0.102 0.000 2.221 285 D HA -0.241 4.399 4.640 0.000 0.000 0.204 285 D C 1.167 177.453 176.300 -0.023 0.000 0.982 285 D CA 1.428 55.470 54.000 0.071 0.000 0.857 285 D CB -0.862 39.933 40.800 -0.009 0.000 0.934 285 D HN 0.510 nan 8.370 nan 0.000 0.475 286 E N -0.651 119.512 120.200 -0.061 0.000 2.409 286 E HA -0.043 4.308 4.350 0.000 0.000 0.198 286 E C 1.549 177.876 176.600 -0.455 0.000 1.024 286 E CA 0.280 56.549 56.400 -0.218 0.000 0.861 286 E CB -0.105 29.590 29.700 -0.008 0.000 0.788 286 E HN 0.287 nan 8.360 nan 0.000 0.521 287 M N 0.823 120.209 119.600 -0.357 0.000 2.686 287 M HA -0.078 4.402 4.480 0.000 0.000 0.246 287 M C 1.779 177.753 176.300 -0.543 0.000 1.096 287 M CA 1.038 55.988 55.300 -0.583 0.000 1.076 287 M CB -0.617 31.446 32.600 -0.895 0.000 1.504 287 M HN 0.073 nan 8.290 nan 0.000 0.524 288 K N -0.711 119.503 120.400 -0.310 0.000 2.442 288 K HA -0.141 4.180 4.320 0.000 0.000 0.198 288 K C 0.777 177.085 176.600 -0.486 0.000 1.042 288 K CA 1.181 57.305 56.287 -0.271 0.000 0.958 288 K CB -0.413 31.873 32.500 -0.357 0.000 0.766 288 K HN 0.201 nan 8.250 nan 0.000 0.474 289 Y N 1.264 121.278 120.300 -0.476 0.000 2.490 289 Y HA 0.065 4.615 4.550 0.000 0.000 0.281 289 Y C 0.997 176.685 175.900 -0.353 0.000 1.174 289 Y CA -0.186 57.583 58.100 -0.551 0.000 1.295 289 Y CB -0.070 37.690 38.460 -1.166 0.000 1.062 289 Y HN 0.158 nan 8.280 nan 0.000 0.522 290 D N 0.164 120.447 120.400 -0.195 0.000 2.349 290 D HA -0.041 4.599 4.640 0.000 0.000 0.224 290 D C 1.221 177.503 176.300 -0.030 0.000 1.029 290 D CA 0.552 54.496 54.000 -0.093 0.000 0.879 290 D CB 0.060 40.757 40.800 -0.172 0.000 0.906 290 D HN 0.320 nan 8.370 nan 0.000 0.528 291 M N -2.374 117.218 119.600 -0.015 0.000 2.475 291 M HA 0.298 4.778 4.480 0.000 0.000 0.283 291 M C 1.172 177.501 176.300 0.049 0.000 1.165 291 M CA -0.224 55.090 55.300 0.023 0.000 0.976 291 M CB -0.656 31.967 32.600 0.038 0.000 1.428 291 M HN -0.175 nan 8.290 nan 0.000 0.495 292 C N 1.110 120.452 119.300 0.070 0.000 2.432 292 C HA 0.142 4.602 4.460 0.000 0.000 0.282 292 C C 2.725 177.748 174.990 0.054 0.000 1.388 292 C CA 1.025 60.092 59.018 0.082 0.000 1.777 292 C CB -1.602 26.223 27.740 0.141 0.000 1.882 292 C HN 0.839 nan 8.230 nan 0.000 0.520 293 G N 0.917 109.746 108.800 0.048 0.000 2.480 293 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 293 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 293 G C 1.911 176.818 174.900 0.012 0.000 1.200 293 G CA 1.065 46.180 45.100 0.025 0.000 0.782 293 G HN 0.574 nan 8.290 nan 0.000 0.554 294 A N 1.050 123.881 122.820 0.019 0.000 1.940 294 A HA 0.223 4.543 4.320 0.000 0.000 0.219 294 A C 2.801 180.421 177.584 0.060 0.000 1.176 294 A CA 2.395 54.438 52.037 0.010 0.000 0.631 294 A CB -0.768 18.254 19.000 0.036 0.000 0.814 294 A HN 0.872 nan 8.150 nan 0.000 0.446 295 A N 0.207 123.077 122.820 0.083 0.000 1.933 295 A HA -0.077 4.243 4.320 0.000 0.000 0.218 295 A C 2.489 180.083 177.584 0.017 0.000 1.175 295 A CA 2.225 54.299 52.037 0.063 0.000 0.628 295 A CB -0.904 18.099 19.000 0.005 0.000 0.814 295 A HN 1.052 nan 8.150 nan 0.000 0.444 296 S N -0.630 115.076 115.700 0.010 0.000 2.453 296 S HA -0.059 4.411 4.470 0.000 0.000 0.231 296 S C 1.688 176.287 174.600 -0.003 0.000 1.005 296 S CA 1.247 59.446 58.200 -0.002 0.000 0.949 296 S CB -0.546 62.647 63.200 -0.012 0.000 0.774 296 S HN 0.216 nan 8.310 nan 0.000 0.510 297 V N 0.813 120.716 119.914 -0.019 0.000 2.283 297 V HA -0.011 4.109 4.120 0.000 0.000 0.243 297 V C 2.124 178.197 176.094 -0.035 0.000 1.039 297 V CA 1.746 64.011 62.300 -0.058 0.000 1.016 297 V CB -1.047 30.707 31.823 -0.115 0.000 0.650 297 V HN 0.472 nan 8.190 nan 0.000 0.449 298 F N 1.338 121.238 119.950 -0.083 0.000 2.045 298 F HA -0.281 4.246 4.527 0.000 0.000 0.297 298 F C 2.480 178.302 175.800 0.038 0.000 1.114 298 F CA 1.943 59.895 58.000 -0.080 0.000 1.207 298 F CB -0.940 37.819 39.000 -0.403 0.000 0.964 298 F HN 0.256 nan 8.300 nan 0.000 0.486 299 G N -1.205 107.703 108.800 0.180 0.000 2.446 299 G HA2 -0.269 3.692 3.960 0.000 0.000 0.217 299 G HA3 -0.269 3.692 3.960 0.000 0.000 0.217 299 G C 1.585 176.567 174.900 0.137 0.000 1.168 299 G CA 1.556 46.775 45.100 0.199 0.000 0.771 299 G HN 0.323 nan 8.290 nan 0.000 0.551 300 T N 0.911 115.504 114.554 0.064 0.000 2.821 300 T HA -0.091 4.259 4.350 0.000 0.000 0.267 300 T C 2.218 176.909 174.700 -0.015 0.000 1.046 300 T CA 1.126 63.234 62.100 0.013 0.000 1.139 300 T CB -0.172 68.688 68.868 -0.014 0.000 0.871 300 T HN 0.146 nan 8.240 nan 0.000 0.454 301 L N 1.490 122.714 121.223 0.001 0.000 2.005 301 L HA 0.083 4.423 4.340 0.000 0.000 0.207 301 L C 2.496 179.321 176.870 -0.075 0.000 1.072 301 L CA 1.777 56.578 54.840 -0.064 0.000 0.744 301 L CB -0.642 41.401 42.059 -0.027 0.000 0.895 301 L HN 0.031 nan 8.230 nan 0.000 0.433 302 R N -0.383 120.161 120.500 0.073 0.000 2.096 302 R HA -0.212 4.128 4.340 0.000 0.000 0.240 302 R C 2.170 178.458 176.300 -0.020 0.000 1.139 302 R CA 1.788 57.906 56.100 0.031 0.000 0.952 302 R CB -0.549 29.852 30.300 0.169 0.000 0.854 302 R HN 0.545 nan 8.270 nan 0.000 0.436 303 A N -0.190 122.635 122.820 0.008 0.000 1.933 303 A HA -0.102 4.219 4.320 0.000 0.000 0.218 303 A C 2.258 179.804 177.584 -0.063 0.000 1.175 303 A CA 1.609 53.642 52.037 -0.008 0.000 0.628 303 A CB -0.414 18.588 19.000 0.004 0.000 0.814 303 A HN 0.255 nan 8.150 nan 0.000 0.444 304 V N -0.210 119.621 119.914 -0.138 0.000 2.379 304 V HA -0.201 3.919 4.120 0.000 0.000 0.245 304 V C 2.543 178.470 176.094 -0.279 0.000 1.044 304 V CA 1.764 63.923 62.300 -0.235 0.000 1.036 304 V CB -0.625 30.974 31.823 -0.373 0.000 0.664 304 V HN 0.567 nan 8.190 nan 0.000 0.453 305 L N -0.122 120.917 121.223 -0.308 0.000 1.994 305 L HA -0.232 4.108 4.340 0.000 0.000 0.208 305 L C 2.602 179.468 176.870 -0.008 0.000 1.071 305 L CA 2.198 56.916 54.840 -0.204 0.000 0.745 305 L CB -0.625 41.226 42.059 -0.346 0.000 0.892 305 L HN 0.395 nan 8.230 nan 0.000 0.431 306 E N 0.370 120.571 120.200 0.002 0.000 2.171 306 E HA -0.238 4.112 4.350 0.000 0.000 0.197 306 E C 2.110 178.745 176.600 0.059 0.000 0.997 306 E CA 1.143 57.576 56.400 0.055 0.000 0.810 306 E CB -0.001 29.729 29.700 0.049 0.000 0.738 306 E HN 0.484 nan 8.360 nan 0.000 0.467 307 L N 0.197 121.440 121.223 0.033 0.000 2.567 307 L HA 0.025 4.366 4.340 0.000 0.000 0.225 307 L C 0.369 177.280 176.870 0.069 0.000 1.119 307 L CA -0.008 54.864 54.840 0.053 0.000 0.871 307 L CB 0.211 42.280 42.059 0.017 0.000 1.036 307 L HN 0.132 nan 8.230 nan 0.000 0.459 308 Q N 0.874 120.723 119.800 0.083 0.000 2.434 308 Q HA -0.207 4.133 4.340 0.000 0.000 0.299 308 Q C -0.068 176.030 176.000 0.164 0.000 1.286 308 Q CA 0.849 56.748 55.803 0.160 0.000 0.872 308 Q CB -2.005 26.816 28.738 0.139 0.000 1.193 308 Q HN 0.481 nan 8.270 nan 0.000 0.466 309 L N 1.777 123.069 121.223 0.116 0.000 2.525 309 L HA 0.029 4.369 4.340 0.000 0.000 0.278 309 L C -1.282 175.711 176.870 0.205 0.000 1.218 309 L CA -0.937 53.963 54.840 0.100 0.000 0.878 309 L CB 0.025 42.088 42.059 0.007 0.000 1.127 309 L HN -0.035 nan 8.230 nan 0.000 0.492 310 P HA 0.168 nan 4.420 nan 0.000 0.225 310 P C -0.907 176.473 177.300 0.133 0.000 1.830 310 P CA -0.030 63.141 63.100 0.118 0.000 1.051 310 P CB 0.201 31.944 31.700 0.071 0.000 1.929 311 V N -0.381 119.659 119.914 0.210 0.000 3.087 311 V HA 0.523 4.644 4.120 0.000 0.000 0.306 311 V C -0.836 175.421 176.094 0.272 0.000 1.187 311 V CA -1.344 61.111 62.300 0.258 0.000 0.999 311 V CB 2.193 34.172 31.823 0.259 0.000 1.049 311 V HN 0.078 nan 8.190 nan 0.000 0.431 312 N N 2.004 120.851 118.700 0.245 0.000 2.434 312 N HA 0.674 5.414 4.740 0.000 0.000 0.272 312 N C -1.181 174.500 175.510 0.286 0.000 1.040 312 N CA -0.469 52.686 53.050 0.176 0.000 0.956 312 N CB 1.807 40.334 38.487 0.067 0.000 1.108 312 N HN 0.733 nan 8.380 nan 0.000 0.481 313 L N 3.460 124.862 121.223 0.298 0.000 2.404 313 L HA 0.469 4.810 4.340 0.000 0.000 0.272 313 L C -1.421 175.503 176.870 0.090 0.000 0.980 313 L CA -0.739 54.242 54.840 0.235 0.000 0.836 313 L CB 1.557 43.744 42.059 0.214 0.000 1.238 313 L HN 0.212 nan 8.230 nan 0.000 0.408 314 V N 4.240 124.130 119.914 -0.040 0.000 2.370 314 V HA 0.426 4.546 4.120 0.000 0.000 0.283 314 V C -0.242 175.751 176.094 -0.169 0.000 1.023 314 V CA -0.480 61.691 62.300 -0.216 0.000 0.857 314 V CB 1.172 32.628 31.823 -0.612 0.000 0.985 314 V HN 0.865 nan 8.190 nan 0.000 0.443 315 C N 6.627 125.842 119.300 -0.141 0.000 2.303 315 C HA 0.696 5.156 4.460 0.000 0.000 0.326 315 C C 0.042 174.960 174.990 -0.120 0.000 1.285 315 C CA -0.777 58.165 59.018 -0.126 0.000 1.675 315 C CB -0.008 27.642 27.740 -0.151 0.000 2.289 315 C HN 0.746 nan 8.230 nan 0.000 0.512 316 L N 4.513 125.691 121.223 -0.075 0.000 2.349 316 L HA 0.566 4.907 4.340 0.000 0.000 0.278 316 L C -0.620 176.230 176.870 -0.033 0.000 0.996 316 L CA -0.287 54.541 54.840 -0.020 0.000 0.825 316 L CB 0.904 43.012 42.059 0.081 0.000 1.243 316 L HN 0.503 nan 8.230 nan 0.000 0.412 317 L N 3.613 124.808 121.223 -0.047 0.000 2.298 317 L HA 0.616 4.956 4.340 0.000 0.000 0.284 317 L C 0.271 177.175 176.870 0.056 0.000 1.013 317 L CA -0.531 54.282 54.840 -0.044 0.000 0.824 317 L CB 1.760 43.741 42.059 -0.129 0.000 1.221 317 L HN 0.683 nan 8.230 nan 0.000 0.418 318 A N 3.486 126.326 122.820 0.033 0.000 2.506 318 A HA 0.504 4.824 4.320 0.000 0.000 0.320 318 A C -0.296 177.294 177.584 0.010 0.000 1.424 318 A CA -0.319 51.728 52.037 0.017 0.000 1.044 318 A CB -0.148 18.675 19.000 -0.295 0.000 1.140 318 A HN 0.757 nan 8.150 nan 0.000 0.538 319 C N 2.427 121.878 119.300 0.253 0.000 2.322 319 C HA 0.901 5.362 4.460 0.000 0.000 0.324 319 C C 0.702 175.833 174.990 0.235 0.000 1.284 319 C CA -0.100 59.026 59.018 0.179 0.000 1.606 319 C CB 0.113 27.959 27.740 0.176 0.000 2.251 319 C HN 1.047 nan 8.230 nan 0.000 0.502 320 A N 2.414 125.311 122.820 0.127 0.000 2.602 320 A HA 0.824 5.145 4.320 0.000 0.000 0.290 320 A C -1.421 176.207 177.584 0.073 0.000 1.114 320 A CA -0.488 51.621 52.037 0.120 0.000 0.683 320 A CB 1.184 20.252 19.000 0.113 0.000 1.281 320 A HN 0.806 nan 8.150 nan 0.000 0.416 321 E N 0.773 121.012 120.200 0.065 0.000 2.165 321 E HA 0.325 4.675 4.350 0.000 0.000 0.266 321 E C -1.156 175.469 176.600 0.041 0.000 0.889 321 E CA -0.624 55.818 56.400 0.070 0.000 0.756 321 E CB 0.877 30.629 29.700 0.085 0.000 1.131 321 E HN 0.521 nan 8.360 nan 0.000 0.411 322 N N 5.675 124.394 118.700 0.032 0.000 2.602 322 N HA 0.141 4.882 4.740 0.000 0.000 0.238 322 N C -1.159 174.373 175.510 0.036 0.000 1.084 322 N CA -0.047 53.006 53.050 0.006 0.000 0.952 322 N CB 0.232 38.695 38.487 -0.040 0.000 1.244 322 N HN 0.494 nan 8.380 nan 0.000 0.512 323 M N 3.051 122.669 119.600 0.030 0.000 2.508 323 M HA 0.487 4.967 4.480 0.000 0.000 0.327 323 M C -2.298 174.012 176.300 0.017 0.000 1.160 323 M CA -2.347 52.975 55.300 0.038 0.000 0.980 323 M CB 1.530 34.147 32.600 0.028 0.000 1.693 323 M HN 0.221 nan 8.290 nan 0.000 0.452 324 P HA 0.398 nan 4.420 nan 0.000 0.279 324 P C -0.848 176.455 177.300 0.004 0.000 1.239 324 P CA -0.068 63.038 63.100 0.010 0.000 0.789 324 P CB 1.140 32.848 31.700 0.013 0.000 0.933 325 S N 0.214 115.914 115.700 0.001 0.000 2.654 325 S HA 0.440 4.911 4.470 0.000 0.000 0.267 325 S C 1.036 175.635 174.600 -0.001 0.000 1.151 325 S CA -0.172 58.026 58.200 -0.002 0.000 0.873 325 S CB 0.201 63.397 63.200 -0.006 0.000 1.181 325 S HN 0.396 nan 8.310 nan 0.000 0.489 326 G N -0.277 108.522 108.800 -0.001 0.000 2.534 326 G HA2 0.359 4.319 3.960 0.000 0.000 0.217 326 G HA3 0.359 4.319 3.960 0.000 0.000 0.217 326 G C 0.885 175.788 174.900 0.004 0.000 1.128 326 G CA 0.573 45.674 45.100 0.002 0.000 0.784 326 G HN 1.454 nan 8.290 nan 0.000 0.542 327 G N -0.512 108.289 108.800 0.003 0.000 3.519 327 G HA2 0.519 4.479 3.960 0.000 0.000 0.269 327 G HA3 0.519 4.479 3.960 0.000 0.000 0.269 327 G C 0.537 175.440 174.900 0.004 0.000 1.028 327 G CA 0.612 45.716 45.100 0.008 0.000 0.809 327 G HN 0.561 nan 8.290 nan 0.000 0.521 328 A N 0.333 123.152 122.820 -0.001 0.000 2.366 328 A HA 0.565 4.885 4.320 0.000 0.000 0.249 328 A C 0.798 178.386 177.584 0.006 0.000 1.084 328 A CA 0.059 52.094 52.037 -0.005 0.000 0.794 328 A CB 0.074 19.071 19.000 -0.005 0.000 1.034 328 A HN 0.144 nan 8.150 nan 0.000 0.491 329 T N 2.307 116.865 114.554 0.007 0.000 2.908 329 T HA 0.173 4.523 4.350 0.000 0.000 0.301 329 T C 0.552 175.259 174.700 0.012 0.000 1.019 329 T CA 0.619 62.730 62.100 0.017 0.000 1.152 329 T CB -0.184 68.696 68.868 0.021 0.000 0.966 329 T HN 0.578 nan 8.240 nan 0.000 0.540 330 R N 4.192 124.701 120.500 0.015 0.000 2.490 330 R HA 0.278 4.618 4.340 0.000 0.000 0.280 330 R C -2.416 173.892 176.300 0.013 0.000 1.077 330 R CA -1.578 54.529 56.100 0.011 0.000 1.065 330 R CB -0.097 30.209 30.300 0.009 0.000 1.003 330 R HN 0.358 nan 8.270 nan 0.000 0.470 331 P HA -0.019 nan 4.420 nan 0.000 0.264 331 P C 0.516 177.827 177.300 0.018 0.000 1.183 331 P CA 0.995 64.103 63.100 0.015 0.000 0.763 331 P CB 0.698 32.406 31.700 0.013 0.000 0.807 332 G N 1.786 110.603 108.800 0.029 0.000 2.195 332 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 332 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 332 G C -0.012 174.897 174.900 0.015 0.000 0.984 332 G CA -0.297 44.819 45.100 0.026 0.000 0.633 332 G HN 0.494 nan 8.290 nan 0.000 0.525 333 D N 0.425 120.839 120.400 0.024 0.000 2.414 333 D HA 0.478 5.119 4.640 0.000 0.000 0.242 333 D C 0.826 177.154 176.300 0.047 0.000 1.129 333 D CA 0.387 54.404 54.000 0.028 0.000 0.885 333 D CB 0.746 41.569 40.800 0.038 0.000 1.198 333 D HN 0.368 nan 8.370 nan 0.000 0.437 334 I N 2.209 122.805 120.570 0.044 0.000 2.362 334 I HA 0.266 4.437 4.170 0.000 0.000 0.289 334 I C 0.010 176.169 176.117 0.070 0.000 0.994 334 I CA -0.973 60.367 61.300 0.067 0.000 1.158 334 I CB 1.534 39.572 38.000 0.063 0.000 1.315 334 I HN 0.067 nan 8.210 nan 0.000 0.451 335 V N 1.571 121.540 119.914 0.092 0.000 2.960 335 V HA 0.649 4.769 4.120 0.000 0.000 0.315 335 V C -0.153 176.001 176.094 0.101 0.000 1.087 335 V CA -0.435 61.922 62.300 0.095 0.000 0.982 335 V CB 1.819 33.710 31.823 0.114 0.000 1.039 335 V HN 0.652 nan 8.190 nan 0.000 0.437 336 T N 2.886 117.493 114.554 0.088 0.000 2.743 336 T HA 0.521 4.871 4.350 0.000 0.000 0.292 336 T C 0.387 175.150 174.700 0.105 0.000 0.972 336 T CA 0.144 62.296 62.100 0.087 0.000 0.967 336 T CB 0.720 69.622 68.868 0.058 0.000 0.926 336 T HN 1.235 nan 8.240 nan 0.000 0.459 337 T N 1.388 116.025 114.554 0.138 0.000 2.828 337 T HA 0.247 4.597 4.350 0.000 0.000 0.290 337 T C 1.654 176.438 174.700 0.139 0.000 1.019 337 T CA -0.795 61.401 62.100 0.160 0.000 1.031 337 T CB 0.592 69.613 68.868 0.256 0.000 1.001 337 T HN 0.592 nan 8.240 nan 0.000 0.531 338 M N 1.536 121.220 119.600 0.141 0.000 2.202 338 M HA -0.142 4.338 4.480 0.000 0.000 0.262 338 M C 2.130 178.499 176.300 0.115 0.000 1.063 338 M CA 2.210 57.585 55.300 0.124 0.000 1.097 338 M CB -0.478 32.211 32.600 0.149 0.000 1.382 338 M HN 0.902 nan 8.290 nan 0.000 0.413 339 S N -1.136 114.658 115.700 0.156 0.000 2.515 339 S HA 0.139 4.609 4.470 0.000 0.000 0.231 339 S C 1.586 176.211 174.600 0.042 0.000 0.987 339 S CA 0.845 59.105 58.200 0.100 0.000 0.936 339 S CB -0.232 63.039 63.200 0.117 0.000 0.766 339 S HN 0.799 nan 8.310 nan 0.000 0.528 340 G N 0.322 109.159 108.800 0.062 0.000 2.258 340 G HA2 -0.253 3.707 3.960 0.000 0.000 0.233 340 G HA3 -0.253 3.707 3.960 0.000 0.000 0.233 340 G C -0.031 174.883 174.900 0.024 0.000 1.006 340 G CA 0.018 45.136 45.100 0.031 0.000 0.620 340 G HN 0.603 nan 8.290 nan 0.000 0.511 341 Q N 1.736 121.542 119.800 0.011 0.000 2.395 341 Q HA 0.444 4.784 4.340 0.000 0.000 0.271 341 Q C 0.674 176.718 176.000 0.074 0.000 1.026 341 Q CA 1.012 56.809 55.803 -0.011 0.000 0.900 341 Q CB 0.554 29.206 28.738 -0.143 0.000 1.266 341 Q HN 0.580 nan 8.270 nan 0.000 0.430 342 T N -1.827 112.766 114.554 0.066 0.000 2.902 342 T HA 0.635 4.986 4.350 0.000 0.000 0.283 342 T C -0.344 174.440 174.700 0.140 0.000 1.009 342 T CA -0.865 61.297 62.100 0.103 0.000 1.051 342 T CB 1.240 70.159 68.868 0.085 0.000 0.999 342 T HN 0.265 nan 8.240 nan 0.000 0.474 343 V N 2.121 122.141 119.914 0.176 0.000 2.531 343 V HA 0.427 4.547 4.120 0.000 0.000 0.301 343 V C 0.020 176.222 176.094 0.179 0.000 1.034 343 V CA -0.936 61.500 62.300 0.227 0.000 0.865 343 V CB 1.556 33.575 31.823 0.325 0.000 0.995 343 V HN 1.060 nan 8.190 nan 0.000 0.424 344 E N 4.527 124.832 120.200 0.175 0.000 2.194 344 E HA 0.356 4.706 4.350 0.000 0.000 0.284 344 E C -0.635 176.036 176.600 0.119 0.000 1.035 344 E CA -0.469 56.018 56.400 0.144 0.000 0.836 344 E CB 0.811 30.613 29.700 0.169 0.000 1.070 344 E HN 0.652 nan 8.360 nan 0.000 0.401 345 I N 7.325 127.947 120.570 0.086 0.000 2.227 345 I HA 0.010 4.180 4.170 0.000 0.000 0.297 345 I C 1.029 177.167 176.117 0.035 0.000 1.173 345 I CA -0.087 61.242 61.300 0.048 0.000 1.356 345 I CB 0.241 38.264 38.000 0.038 0.000 1.485 345 I HN 0.658 nan 8.210 nan 0.000 0.604 346 L N 3.371 124.615 121.223 0.035 0.000 2.217 346 L HA -0.008 4.332 4.340 0.000 0.000 0.211 346 L C 0.690 177.568 176.870 0.013 0.000 1.107 346 L CA 0.923 55.785 54.840 0.036 0.000 0.783 346 L CB -0.244 41.842 42.059 0.044 0.000 0.919 346 L HN 0.581 nan 8.230 nan 0.000 0.442 347 N N -1.380 117.315 118.700 -0.008 0.000 2.430 347 N HA 0.079 4.819 4.740 0.000 0.000 0.290 347 N C 0.598 176.087 175.510 -0.033 0.000 1.063 347 N CA -0.102 52.937 53.050 -0.019 0.000 0.883 347 N CB 1.456 39.928 38.487 -0.025 0.000 1.465 347 N HN -0.057 nan 8.380 nan 0.000 0.493 348 T N -0.953 113.586 114.554 -0.025 0.000 3.085 348 T HA -0.018 4.332 4.350 0.000 0.000 0.263 348 T C 0.921 175.593 174.700 -0.046 0.000 1.127 348 T CA 0.685 62.767 62.100 -0.030 0.000 1.103 348 T CB 0.004 68.862 68.868 -0.018 0.000 0.921 348 T HN 0.354 nan 8.240 nan 0.000 0.510 349 D N 1.598 121.970 120.400 -0.047 0.000 2.340 349 D HA 0.263 4.903 4.640 0.000 0.000 0.220 349 D C 0.875 177.133 176.300 -0.071 0.000 1.039 349 D CA 0.011 53.977 54.000 -0.057 0.000 0.866 349 D CB -0.213 40.560 40.800 -0.045 0.000 0.913 349 D HN 0.543 nan 8.370 nan 0.000 0.523 350 A N 1.085 123.853 122.820 -0.086 0.000 3.245 350 A HA 0.188 4.508 4.320 0.000 0.000 0.282 350 A C 1.266 178.760 177.584 -0.150 0.000 1.417 350 A CA -0.430 51.534 52.037 -0.122 0.000 1.149 350 A CB -0.101 18.808 19.000 -0.151 0.000 1.155 350 A HN 0.165 nan 8.150 nan 0.000 0.602 351 E N 0.490 120.619 120.200 -0.118 0.000 2.340 351 E HA -0.007 4.343 4.350 0.000 0.000 0.194 351 E C 1.432 177.950 176.600 -0.137 0.000 0.996 351 E CA 1.161 57.491 56.400 -0.117 0.000 0.869 351 E CB -0.684 28.962 29.700 -0.090 0.000 0.835 351 E HN 0.394 nan 8.360 nan 0.000 0.493 352 G N 2.952 111.678 108.800 -0.123 0.000 2.421 352 G HA2 -0.338 3.622 3.960 0.000 0.000 0.216 352 G HA3 -0.338 3.622 3.960 0.000 0.000 0.216 352 G C 1.868 176.694 174.900 -0.123 0.000 1.171 352 G CA 1.279 46.311 45.100 -0.113 0.000 0.775 352 G HN 0.442 nan 8.290 nan 0.000 0.543 353 R N 0.392 120.811 120.500 -0.136 0.000 2.200 353 R HA 0.075 4.415 4.340 0.000 0.000 0.234 353 R C 2.161 178.404 176.300 -0.095 0.000 1.127 353 R CA 1.124 57.151 56.100 -0.122 0.000 0.989 353 R CB -0.566 29.574 30.300 -0.266 0.000 0.869 353 R HN 0.414 nan 8.270 nan 0.000 0.459 354 L N 1.413 122.544 121.223 -0.152 0.000 2.068 354 L HA -0.075 4.265 4.340 0.000 0.000 0.204 354 L C 2.750 179.524 176.870 -0.160 0.000 1.076 354 L CA 0.953 55.734 54.840 -0.097 0.000 0.753 354 L CB -0.635 41.381 42.059 -0.072 0.000 0.910 354 L HN 0.114 nan 8.230 nan 0.000 0.439 355 V N -2.048 117.688 119.914 -0.298 0.000 2.490 355 V HA -0.226 3.894 4.120 0.000 0.000 0.250 355 V C 2.196 178.013 176.094 -0.462 0.000 1.061 355 V CA 1.479 63.380 62.300 -0.666 0.000 1.064 355 V CB -0.714 30.528 31.823 -0.969 0.000 0.670 355 V HN 0.352 nan 8.190 nan 0.000 0.461 356 L N 0.718 121.791 121.223 -0.249 0.000 2.131 356 L HA -0.093 4.247 4.340 0.000 0.000 0.206 356 L C 2.995 179.787 176.870 -0.130 0.000 1.087 356 L CA 1.541 56.303 54.840 -0.129 0.000 0.767 356 L CB -0.665 41.372 42.059 -0.035 0.000 0.917 356 L HN 0.692 nan 8.230 nan 0.000 0.441 357 C N -1.555 117.591 119.300 -0.257 0.000 2.440 357 C HA -0.097 4.363 4.460 0.000 0.000 0.278 357 C C 2.213 176.977 174.990 -0.376 0.000 1.295 357 C CA 0.236 58.881 59.018 -0.621 0.000 1.738 357 C CB -0.773 26.049 27.740 -1.531 0.000 1.987 357 C HN 0.461 nan 8.230 nan 0.000 0.492 358 D N 1.124 121.439 120.400 -0.143 0.000 2.144 358 D HA -0.055 4.585 4.640 0.000 0.000 0.200 358 D C 2.367 178.787 176.300 0.199 0.000 0.978 358 D CA 2.002 56.053 54.000 0.085 0.000 0.833 358 D CB -0.512 40.419 40.800 0.219 0.000 0.961 358 D HN 0.565 nan 8.370 nan 0.000 0.470 359 T N 1.209 115.872 114.554 0.182 0.000 2.821 359 T HA -0.043 4.308 4.350 0.000 0.000 0.267 359 T C 2.249 177.112 174.700 0.272 0.000 1.046 359 T CA 0.423 62.666 62.100 0.237 0.000 1.139 359 T CB -0.143 68.816 68.868 0.152 0.000 0.871 359 T HN 0.117 nan 8.240 nan 0.000 0.454 360 L N 0.775 122.114 121.223 0.194 0.000 2.046 360 L HA -0.114 4.226 4.340 0.000 0.000 0.208 360 L C 2.910 179.970 176.870 0.316 0.000 1.077 360 L CA 1.178 56.175 54.840 0.261 0.000 0.747 360 L CB -0.988 41.162 42.059 0.152 0.000 0.896 360 L HN 0.270 nan 8.230 nan 0.000 0.432 361 T N -1.500 113.199 114.554 0.242 0.000 2.788 361 T HA -0.259 4.091 4.350 0.000 0.000 0.268 361 T C 1.679 176.524 174.700 0.242 0.000 1.044 361 T CA 1.314 63.546 62.100 0.219 0.000 1.139 361 T CB -0.365 68.621 68.868 0.198 0.000 0.867 361 T HN 0.317 nan 8.240 nan 0.000 0.454 362 Y N 1.815 122.215 120.300 0.166 0.000 2.352 362 Y HA 0.063 4.613 4.550 -0.000 0.000 0.292 362 Y C 2.399 178.421 175.900 0.203 0.000 1.136 362 Y CA 0.621 58.812 58.100 0.152 0.000 1.227 362 Y CB -0.397 38.167 38.460 0.174 0.000 0.991 362 Y HN 0.191 nan 8.280 nan 0.000 0.545 363 A N 0.077 123.144 122.820 0.412 0.000 2.121 363 A HA -0.143 4.177 4.320 0.000 0.000 0.218 363 A C 1.948 179.727 177.584 0.324 0.000 1.154 363 A CA 1.393 53.691 52.037 0.435 0.000 0.679 363 A CB -0.571 18.602 19.000 0.287 0.000 0.795 363 A HN 0.640 nan 8.150 nan 0.000 0.458 364 E N 0.154 120.522 120.200 0.280 0.000 2.130 364 E HA -0.268 4.082 4.350 0.000 0.000 0.196 364 E C 2.147 178.758 176.600 0.018 0.000 0.998 364 E CA 1.456 57.987 56.400 0.219 0.000 0.806 364 E CB -0.294 29.480 29.700 0.122 0.000 0.738 364 E HN 0.827 nan 8.360 nan 0.000 0.459 365 R N 0.539 120.907 120.500 -0.220 0.000 2.193 365 R HA -0.107 4.233 4.340 0.000 0.000 0.229 365 R C 1.337 177.399 176.300 -0.397 0.000 1.110 365 R CA 1.219 57.073 56.100 -0.409 0.000 0.988 365 R CB -0.415 29.465 30.300 -0.701 0.000 0.871 365 R HN 0.145 nan 8.270 nan 0.000 0.458 366 F N 1.335 121.259 119.950 -0.043 0.000 2.797 366 F HA 0.268 4.796 4.527 0.001 0.000 0.302 366 F C 0.398 176.185 175.800 -0.023 0.000 1.130 366 F CA -0.099 57.884 58.000 -0.027 0.000 1.387 366 F CB 0.180 39.172 39.000 -0.014 0.000 1.107 366 F HN -0.149 nan 8.300 nan 0.000 0.577 367 K N 0.070 120.539 120.400 0.116 0.000 3.150 367 K HA -0.162 4.158 4.320 0.000 0.000 0.267 367 K C -2.701 173.936 176.600 0.061 0.000 1.028 367 K CA 0.193 56.528 56.287 0.081 0.000 0.753 367 K CB -1.783 30.742 32.500 0.041 0.000 1.288 367 K HN 0.232 nan 8.250 nan 0.000 0.473 368 P HA 0.031 nan 4.420 nan 0.000 0.277 368 P C 0.711 177.972 177.300 -0.065 0.000 1.240 368 P CA -0.149 62.924 63.100 -0.045 0.000 0.798 368 P CB 0.504 32.136 31.700 -0.113 0.000 0.979 369 Q N 0.912 120.604 119.800 -0.181 0.000 2.402 369 Q HA 0.372 4.712 4.340 0.000 0.000 0.206 369 Q C -0.040 175.940 176.000 -0.033 0.000 0.919 369 Q CA 0.082 55.803 55.803 -0.137 0.000 0.923 369 Q CB 0.293 28.875 28.738 -0.260 0.000 1.048 369 Q HN 0.412 nan 8.270 nan 0.000 0.515 370 A N 0.446 123.250 122.820 -0.027 0.000 2.513 370 A HA 0.576 4.896 4.320 0.000 0.000 0.296 370 A C -1.459 176.147 177.584 0.037 0.000 1.052 370 A CA -0.624 51.480 52.037 0.113 0.000 0.714 370 A CB 2.115 21.317 19.000 0.337 0.000 1.279 370 A HN 0.054 nan 8.150 nan 0.000 0.397 371 V N 2.975 122.888 119.914 -0.001 0.000 2.487 371 V HA 0.579 4.699 4.120 0.000 0.000 0.298 371 V C -0.603 175.551 176.094 0.100 0.000 1.028 371 V CA -0.229 62.052 62.300 -0.031 0.000 0.860 371 V CB 1.488 33.120 31.823 -0.317 0.000 0.991 371 V HN 0.713 nan 8.190 nan 0.000 0.427 372 I N 4.836 125.433 120.570 0.044 0.000 2.439 372 I HA 0.412 4.582 4.170 0.000 0.000 0.285 372 I C -0.992 175.152 176.117 0.045 0.000 1.021 372 I CA -0.584 60.689 61.300 -0.045 0.000 1.091 372 I CB 2.047 39.944 38.000 -0.173 0.000 1.242 372 I HN 0.687 nan 8.210 nan 0.000 0.439 373 D N 7.261 127.739 120.400 0.131 0.000 2.175 373 D HA 0.611 5.251 4.640 0.000 0.000 0.248 373 D C -0.674 175.698 176.300 0.120 0.000 1.047 373 D CA -0.343 53.778 54.000 0.201 0.000 0.883 373 D CB 1.965 42.999 40.800 0.391 0.000 1.180 373 D HN 0.181 nan 8.370 nan 0.000 0.438 374 I N 0.777 121.392 120.570 0.075 0.000 2.498 374 I HA 0.683 4.854 4.170 0.000 0.000 0.290 374 I C -0.478 175.666 176.117 0.046 0.000 1.032 374 I CA -0.596 60.712 61.300 0.014 0.000 1.073 374 I CB 2.004 39.987 38.000 -0.029 0.000 1.251 374 I HN 0.708 nan 8.210 nan 0.000 0.426 375 A N 2.524 125.367 122.820 0.038 0.000 2.540 375 A HA 0.643 4.963 4.320 0.000 0.000 0.297 375 A C -0.340 177.280 177.584 0.060 0.000 1.056 375 A CA -0.685 51.395 52.037 0.071 0.000 0.700 375 A CB 1.135 20.218 19.000 0.139 0.000 1.280 375 A HN 0.693 nan 8.150 nan 0.000 0.398 376 T N 1.280 115.883 114.554 0.082 0.000 3.474 376 T HA 0.318 4.669 4.350 0.000 0.000 0.270 376 T C 0.709 175.466 174.700 0.096 0.000 1.079 376 T CA -0.118 62.055 62.100 0.122 0.000 1.110 376 T CB -0.099 68.920 68.868 0.253 0.000 1.087 376 T HN 0.697 nan 8.240 nan 0.000 0.784 377 L N 3.044 124.310 121.223 0.072 0.000 2.200 377 L HA 0.365 4.706 4.340 0.000 0.000 0.200 377 L C 0.888 177.783 176.870 0.042 0.000 1.072 377 L CA 1.329 56.214 54.840 0.074 0.000 0.787 377 L CB -0.238 41.915 42.059 0.156 0.000 0.957 377 L HN 0.855 nan 8.230 nan 0.000 0.459 378 T N -4.513 110.059 114.554 0.029 0.000 2.971 378 T HA 0.510 4.860 4.350 0.000 0.000 0.304 378 T C 0.874 175.568 174.700 -0.011 0.000 1.038 378 T CA -0.282 61.823 62.100 0.008 0.000 1.007 378 T CB 1.212 70.086 68.868 0.009 0.000 1.055 378 T HN 0.142 nan 8.240 nan 0.000 0.451 379 G N 1.228 110.022 108.800 -0.010 0.000 2.450 379 G HA2 0.001 3.961 3.960 0.000 0.000 0.220 379 G HA3 0.001 3.961 3.960 0.000 0.000 0.220 379 G C 1.648 176.524 174.900 -0.040 0.000 1.130 379 G CA 0.788 45.872 45.100 -0.026 0.000 0.760 379 G HN 1.215 nan 8.290 nan 0.000 0.557 380 A N -0.039 122.764 122.820 -0.029 0.000 1.948 380 A HA -0.202 4.118 4.320 0.000 0.000 0.220 380 A C 2.585 180.142 177.584 -0.045 0.000 1.177 380 A CA 1.909 53.927 52.037 -0.031 0.000 0.636 380 A CB -1.194 17.794 19.000 -0.020 0.000 0.815 380 A HN 0.522 nan 8.150 nan 0.000 0.449 381 C N -0.425 118.845 119.300 -0.050 0.000 2.446 381 C HA -0.027 4.433 4.460 0.000 0.000 0.277 381 C C 2.573 177.507 174.990 -0.094 0.000 1.275 381 C CA 0.874 59.852 59.018 -0.066 0.000 1.727 381 C CB -1.411 26.288 27.740 -0.068 0.000 2.010 381 C HN 0.608 nan 8.230 nan 0.000 0.486 382 I N 0.630 121.132 120.570 -0.114 0.000 2.208 382 I HA -0.178 3.992 4.170 0.000 0.000 0.245 382 I C 2.459 178.511 176.117 -0.110 0.000 1.097 382 I CA 1.552 62.767 61.300 -0.142 0.000 1.363 382 I CB -0.761 37.141 38.000 -0.165 0.000 1.051 382 I HN 0.180 nan 8.210 nan 0.000 0.413 383 V N 1.168 121.033 119.914 -0.081 0.000 2.407 383 V HA -0.272 3.849 4.120 0.000 0.000 0.248 383 V C 2.723 178.778 176.094 -0.065 0.000 1.055 383 V CA 2.016 64.278 62.300 -0.064 0.000 1.049 383 V CB -0.933 30.863 31.823 -0.044 0.000 0.662 383 V HN 0.503 nan 8.190 nan 0.000 0.455 384 A N -0.832 121.949 122.820 -0.066 0.000 1.872 384 A HA 0.038 4.358 4.320 0.000 0.000 0.214 384 A C 1.968 179.500 177.584 -0.087 0.000 1.187 384 A CA 1.587 53.585 52.037 -0.065 0.000 0.614 384 A CB -0.157 18.811 19.000 -0.052 0.000 0.826 384 A HN 0.509 nan 8.150 nan 0.000 0.442 385 L N -2.551 118.614 121.223 -0.097 0.000 3.217 385 L HA 0.371 4.712 4.340 0.000 0.000 0.288 385 L C 1.304 178.104 176.870 -0.118 0.000 1.202 385 L CA 0.143 54.916 54.840 -0.110 0.000 1.027 385 L CB 0.321 42.327 42.059 -0.089 0.000 1.427 385 L HN 0.621 nan 8.230 nan 0.000 0.600 386 G N 1.626 110.344 108.800 -0.135 0.000 2.566 386 G HA2 -0.408 3.552 3.960 0.000 0.000 0.280 386 G HA3 -0.408 3.552 3.960 0.000 0.000 0.280 386 G C 0.705 175.449 174.900 -0.261 0.000 1.225 386 G CA 0.513 45.504 45.100 -0.181 0.000 0.966 386 G HN 0.421 nan 8.290 nan 0.000 0.560 387 S N -1.074 114.387 115.700 -0.398 0.000 2.540 387 S HA 0.269 4.739 4.470 0.000 0.000 0.218 387 S C 1.341 175.645 174.600 -0.493 0.000 0.977 387 S CA 0.945 58.848 58.200 -0.496 0.000 0.918 387 S CB 0.018 62.870 63.200 -0.580 0.000 0.806 387 S HN 0.731 nan 8.310 nan 0.000 0.496 388 H N 1.153 120.148 119.070 -0.126 0.000 2.604 388 H HA 0.303 4.859 4.556 0.000 0.000 0.273 388 H C -0.118 175.159 175.328 -0.085 0.000 0.971 388 H CA 0.739 56.726 56.048 -0.101 0.000 1.249 388 H CB 0.461 30.167 29.762 -0.092 0.000 1.449 388 H HN 0.377 nan 8.280 nan 0.000 0.512 389 T N 1.483 116.040 114.554 0.005 0.000 2.841 389 T HA 0.269 4.619 4.350 0.000 0.000 0.285 389 T C 0.105 174.786 174.700 -0.032 0.000 0.991 389 T CA -0.601 61.502 62.100 0.005 0.000 0.966 389 T CB 2.442 71.316 68.868 0.010 0.000 0.962 389 T HN -0.072 nan 8.240 nan 0.000 0.438 390 T N 2.904 117.441 114.554 -0.029 0.000 2.901 390 T HA 0.435 4.785 4.350 0.000 0.000 0.301 390 T C 1.024 175.698 174.700 -0.043 0.000 1.012 390 T CA -0.361 61.701 62.100 -0.063 0.000 1.135 390 T CB 0.577 69.399 68.868 -0.077 0.000 0.936 390 T HN 0.757 nan 8.240 nan 0.000 0.539 391 G N 1.926 110.677 108.800 -0.081 0.000 2.390 391 G HA2 0.515 4.475 3.960 0.000 0.000 0.270 391 G HA3 0.515 4.475 3.960 0.000 0.000 0.270 391 G C -1.054 173.755 174.900 -0.150 0.000 1.211 391 G CA -0.359 44.698 45.100 -0.073 0.000 0.842 391 G HN 0.602 nan 8.290 nan 0.000 0.519 392 L N 2.054 123.203 121.223 -0.124 0.000 2.436 392 L HA 0.818 5.158 4.340 0.000 0.000 0.268 392 L C -0.537 176.236 176.870 -0.162 0.000 0.974 392 L CA -0.661 54.068 54.840 -0.185 0.000 0.826 392 L CB 1.982 43.937 42.059 -0.174 0.000 1.291 392 L HN 0.576 nan 8.230 nan 0.000 0.406 393 M N 3.444 122.934 119.600 -0.184 0.000 2.619 393 M HA 0.930 5.410 4.480 0.000 0.000 0.297 393 M C -0.099 176.008 176.300 -0.322 0.000 1.229 393 M CA -0.328 54.879 55.300 -0.155 0.000 0.860 393 M CB 2.549 35.146 32.600 -0.006 0.000 1.741 393 M HN 0.727 nan 8.290 nan 0.000 0.462 394 G N 0.245 108.899 108.800 -0.244 0.000 2.559 394 G HA2 0.340 4.300 3.960 0.000 0.000 0.291 394 G HA3 0.340 4.300 3.960 0.000 0.000 0.291 394 G C -0.897 174.043 174.900 0.067 0.000 1.424 394 G CA -0.742 44.171 45.100 -0.312 0.000 0.786 394 G HN 0.785 nan 8.290 nan 0.000 0.485 395 N N -0.811 118.064 118.700 0.292 0.000 2.398 395 N HA 0.092 4.832 4.740 0.000 0.000 0.188 395 N C 0.084 175.702 175.510 0.180 0.000 1.122 395 N CA -0.090 53.140 53.050 0.300 0.000 0.866 395 N CB 0.451 39.173 38.487 0.392 0.000 0.970 395 N HN 0.328 nan 8.380 nan 0.000 0.462 396 N N -0.181 118.593 118.700 0.124 0.000 2.500 396 N HA 0.206 4.947 4.740 0.000 0.000 0.291 396 N C -0.602 174.938 175.510 0.050 0.000 1.092 396 N CA -0.422 52.685 53.050 0.095 0.000 0.890 396 N CB 1.633 40.190 38.487 0.117 0.000 1.466 396 N HN -0.212 nan 8.380 nan 0.000 0.507 397 D N 1.343 121.769 120.400 0.044 0.000 2.149 397 D HA -0.131 4.509 4.640 0.000 0.000 0.198 397 D C 0.545 176.854 176.300 0.015 0.000 0.990 397 D CA 1.331 55.343 54.000 0.020 0.000 0.839 397 D CB 0.323 41.138 40.800 0.025 0.000 0.948 397 D HN 0.605 nan 8.370 nan 0.000 0.460 398 D N -0.253 120.169 120.400 0.036 0.000 2.123 398 D HA -0.088 4.552 4.640 0.000 0.000 0.200 398 D C 2.105 178.439 176.300 0.058 0.000 0.976 398 D CA 0.201 54.227 54.000 0.042 0.000 0.831 398 D CB -0.285 40.547 40.800 0.054 0.000 0.974 398 D HN 0.140 nan 8.370 nan 0.000 0.469 399 L N 0.720 121.985 121.223 0.070 0.000 2.017 399 L HA -0.115 4.225 4.340 0.000 0.000 0.208 399 L C 2.155 179.036 176.870 0.019 0.000 1.073 399 L CA 1.376 56.269 54.840 0.088 0.000 0.745 399 L CB -0.678 41.433 42.059 0.087 0.000 0.894 399 L HN -0.134 nan 8.230 nan 0.000 0.432 400 V N 0.559 120.455 119.914 -0.031 0.000 2.282 400 V HA -0.283 3.837 4.120 0.000 0.000 0.249 400 V C 2.652 178.706 176.094 -0.067 0.000 1.057 400 V CA 2.003 64.253 62.300 -0.084 0.000 1.032 400 V CB -1.713 30.049 31.823 -0.101 0.000 0.645 400 V HN 0.662 nan 8.190 nan 0.000 0.447 401 G N -1.626 107.151 108.800 -0.039 0.000 2.418 401 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 401 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 401 G C 1.493 176.393 174.900 -0.000 0.000 1.158 401 G CA 0.884 45.962 45.100 -0.035 0.000 0.771 401 G HN 0.538 nan 8.290 nan 0.000 0.545 402 Q N -0.416 119.412 119.800 0.047 0.000 2.096 402 Q HA -0.034 4.306 4.340 0.000 0.000 0.204 402 Q C 2.657 178.741 176.000 0.141 0.000 0.982 402 Q CA 1.137 57.008 55.803 0.114 0.000 0.850 402 Q CB -0.231 28.633 28.738 0.210 0.000 0.901 402 Q HN 0.474 nan 8.270 nan 0.000 0.422 403 L N -0.138 121.123 121.223 0.064 0.000 2.072 403 L HA -0.181 4.159 4.340 0.000 0.000 0.205 403 L C 2.182 179.033 176.870 -0.030 0.000 1.079 403 L CA 0.428 55.254 54.840 -0.024 0.000 0.752 403 L CB -0.357 41.600 42.059 -0.171 0.000 0.906 403 L HN 0.282 nan 8.230 nan 0.000 0.436 404 L N -0.061 121.131 121.223 -0.051 0.000 2.012 404 L HA -0.286 4.054 4.340 0.000 0.000 0.210 404 L C 2.223 179.083 176.870 -0.018 0.000 1.073 404 L CA 2.075 56.880 54.840 -0.058 0.000 0.748 404 L CB -1.141 40.851 42.059 -0.112 0.000 0.891 404 L HN 0.343 nan 8.230 nan 0.000 0.431 405 D N -0.599 119.800 120.400 -0.001 0.000 2.097 405 D HA -0.117 4.523 4.640 0.000 0.000 0.197 405 D C 2.178 178.498 176.300 0.034 0.000 0.984 405 D CA 1.295 55.305 54.000 0.016 0.000 0.826 405 D CB 0.240 41.052 40.800 0.019 0.000 0.973 405 D HN 0.243 nan 8.370 nan 0.000 0.460 406 A N 0.032 122.884 122.820 0.053 0.000 1.940 406 A HA -0.050 4.270 4.320 0.000 0.000 0.219 406 A C 2.345 179.955 177.584 0.043 0.000 1.176 406 A CA 2.092 54.167 52.037 0.064 0.000 0.631 406 A CB -1.314 17.754 19.000 0.114 0.000 0.814 406 A HN 0.366 nan 8.150 nan 0.000 0.446 407 G N -0.551 108.264 108.800 0.026 0.000 2.402 407 G HA2 -0.212 3.749 3.960 0.000 0.000 0.216 407 G HA3 -0.212 3.749 3.960 0.000 0.000 0.216 407 G C 1.682 176.601 174.900 0.031 0.000 1.162 407 G CA 1.070 46.182 45.100 0.020 0.000 0.777 407 G HN 0.578 nan 8.290 nan 0.000 0.539 408 K N -0.182 120.239 120.400 0.035 0.000 2.057 408 K HA 0.019 4.339 4.320 0.000 0.000 0.207 408 K C 2.677 179.302 176.600 0.042 0.000 1.049 408 K CA 0.809 57.120 56.287 0.041 0.000 0.931 408 K CB -0.103 32.420 32.500 0.038 0.000 0.714 408 K HN 0.122 nan 8.250 nan 0.000 0.440 409 R N -0.102 120.427 120.500 0.048 0.000 2.153 409 R HA 0.054 4.394 4.340 0.000 0.000 0.218 409 R C 1.874 178.210 176.300 0.059 0.000 1.072 409 R CA 0.799 56.937 56.100 0.062 0.000 0.990 409 R CB 0.077 30.426 30.300 0.082 0.000 0.889 409 R HN 0.110 nan 8.270 nan 0.000 0.452 410 A N 0.914 123.763 122.820 0.049 0.000 2.238 410 A HA -0.056 4.264 4.320 0.000 0.000 0.208 410 A C 0.203 177.803 177.584 0.028 0.000 1.177 410 A CA 0.386 52.445 52.037 0.037 0.000 0.804 410 A CB -0.064 18.954 19.000 0.031 0.000 0.823 410 A HN 0.380 nan 8.150 nan 0.000 0.482 411 D N -0.493 119.926 120.400 0.032 0.000 2.704 411 D HA -0.186 4.454 4.640 0.000 0.000 0.232 411 D C -0.497 175.813 176.300 0.017 0.000 1.183 411 D CA 1.362 55.378 54.000 0.027 0.000 0.647 411 D CB -1.056 39.762 40.800 0.031 0.000 1.013 411 D HN 0.432 nan 8.370 nan 0.000 0.415 412 D N 0.276 120.686 120.400 0.017 0.000 2.846 412 D HA 0.189 4.829 4.640 0.000 0.000 0.279 412 D C -0.334 175.972 176.300 0.010 0.000 1.222 412 D CA -0.477 53.526 54.000 0.006 0.000 0.769 412 D CB 0.145 40.943 40.800 -0.003 0.000 1.299 412 D HN 0.238 nan 8.370 nan 0.000 0.537 413 R N 0.576 121.091 120.500 0.026 0.000 2.594 413 R HA 0.661 5.001 4.340 0.000 0.000 0.272 413 R C 0.235 176.562 176.300 0.044 0.000 1.074 413 R CA -0.158 55.971 56.100 0.047 0.000 1.105 413 R CB 1.230 31.579 30.300 0.082 0.000 1.008 413 R HN 0.282 nan 8.270 nan 0.000 0.472 414 A N 2.518 125.367 122.820 0.049 0.000 2.312 414 A HA 0.644 4.964 4.320 0.000 0.000 0.310 414 A C -1.593 176.093 177.584 0.169 0.000 1.139 414 A CA -0.569 51.498 52.037 0.050 0.000 0.886 414 A CB 1.425 20.404 19.000 -0.035 0.000 1.350 414 A HN 0.761 nan 8.150 nan 0.000 0.479 415 W N 0.651 121.904 121.300 -0.080 0.000 3.439 415 W HA 0.329 4.989 4.660 0.000 0.000 0.323 415 W C -1.232 175.237 176.519 -0.083 0.000 1.174 415 W CA -0.216 57.089 57.345 -0.068 0.000 1.224 415 W CB 1.336 30.762 29.460 -0.057 0.000 1.348 415 W HN 0.931 nan 8.180 nan 0.000 0.498 416 Q N 4.204 123.732 119.800 -0.454 0.000 2.327 416 Q HA 0.429 4.769 4.340 0.000 0.000 0.254 416 Q C -1.042 174.893 176.000 -0.109 0.000 0.952 416 Q CA 0.175 55.818 55.803 -0.266 0.000 0.884 416 Q CB 1.039 29.589 28.738 -0.314 0.000 1.224 416 Q HN 0.556 nan 8.270 nan 0.000 0.422 417 L N 5.524 126.699 121.223 -0.079 0.000 2.342 417 L HA 0.619 4.959 4.340 0.000 0.000 0.271 417 L C -2.158 174.600 176.870 -0.187 0.000 1.008 417 L CA -2.383 52.407 54.840 -0.085 0.000 0.818 417 L CB 1.911 43.932 42.059 -0.063 0.000 1.296 417 L HN 0.655 nan 8.230 nan 0.000 0.427 418 P HA 0.196 nan 4.420 nan 0.000 0.282 418 P C -0.605 176.453 177.300 -0.403 0.000 1.249 418 P CA -0.325 62.450 63.100 -0.541 0.000 0.806 418 P CB 1.266 32.216 31.700 -1.250 0.000 0.984 419 L N 2.256 123.352 121.223 -0.212 0.000 3.084 419 L HA 0.273 4.613 4.340 0.000 0.000 0.238 419 L C 0.146 177.154 176.870 0.230 0.000 1.327 419 L CA -0.725 54.131 54.840 0.026 0.000 1.094 419 L CB -0.656 41.480 42.059 0.128 0.000 1.477 419 L HN 0.167 nan 8.230 nan 0.000 0.514 420 F N 0.294 120.426 119.950 0.304 0.000 2.595 420 F HA -0.053 4.474 4.527 0.000 0.000 0.359 420 F C 1.723 177.649 175.800 0.211 0.000 1.147 420 F CA -0.148 57.999 58.000 0.244 0.000 1.341 420 F CB 0.092 39.213 39.000 0.202 0.000 1.104 420 F HN 0.177 nan 8.300 nan 0.000 0.603 421 D N 1.434 122.008 120.400 0.291 0.000 2.218 421 D HA -0.142 4.498 4.640 0.000 0.000 0.204 421 D C 1.785 178.135 176.300 0.084 0.000 0.976 421 D CA 1.245 55.335 54.000 0.151 0.000 0.853 421 D CB -0.094 40.755 40.800 0.081 0.000 0.939 421 D HN 0.572 nan 8.370 nan 0.000 0.481 422 E N -0.318 119.885 120.200 0.006 0.000 2.204 422 E HA -0.149 4.201 4.350 0.000 0.000 0.195 422 E C 1.791 178.323 176.600 -0.114 0.000 0.990 422 E CA 0.624 56.962 56.400 -0.104 0.000 0.821 422 E CB -0.428 29.147 29.700 -0.209 0.000 0.750 422 E HN 0.530 nan 8.360 nan 0.000 0.477 423 Y N 0.850 121.219 120.300 0.116 0.000 2.274 423 Y HA -0.187 4.364 4.550 0.000 0.000 0.290 423 Y C 2.327 178.275 175.900 0.080 0.000 1.145 423 Y CA 0.758 58.915 58.100 0.094 0.000 1.203 423 Y CB -0.097 38.420 38.460 0.095 0.000 0.984 423 Y HN -0.003 nan 8.280 nan 0.000 0.533 424 Q N 0.877 120.795 119.800 0.197 0.000 2.096 424 Q HA -0.271 4.069 4.340 0.000 0.000 0.208 424 Q C 1.979 178.039 176.000 0.100 0.000 0.993 424 Q CA 2.194 58.077 55.803 0.132 0.000 0.862 424 Q CB -0.586 28.201 28.738 0.083 0.000 0.915 424 Q HN 0.796 nan 8.270 nan 0.000 0.416 425 E N 0.058 120.301 120.200 0.073 0.000 2.409 425 E HA -0.162 4.188 4.350 0.000 0.000 0.198 425 E C 1.511 178.147 176.600 0.060 0.000 1.024 425 E CA 0.628 57.057 56.400 0.048 0.000 0.861 425 E CB -0.212 29.501 29.700 0.023 0.000 0.788 425 E HN 0.384 nan 8.360 nan 0.000 0.521 426 Q N 0.271 120.126 119.800 0.092 0.000 2.437 426 Q HA -0.002 4.338 4.340 0.000 0.000 0.210 426 Q C 1.573 177.632 176.000 0.097 0.000 0.972 426 Q CA 0.741 56.601 55.803 0.096 0.000 0.903 426 Q CB 0.012 28.827 28.738 0.128 0.000 0.967 426 Q HN 0.451 nan 8.270 nan 0.000 0.486 427 L N 0.112 121.400 121.223 0.109 0.000 2.640 427 L HA 0.109 4.449 4.340 0.000 0.000 0.230 427 L C -0.112 176.816 176.870 0.096 0.000 1.123 427 L CA -0.435 54.483 54.840 0.129 0.000 0.900 427 L CB 0.260 42.431 42.059 0.186 0.000 1.146 427 L HN 0.022 nan 8.230 nan 0.000 0.484 428 D N 0.893 121.329 120.400 0.059 0.000 2.472 428 D HA 0.041 4.681 4.640 0.000 0.000 0.237 428 D C 0.251 176.565 176.300 0.023 0.000 1.141 428 D CA 0.590 54.608 54.000 0.030 0.000 0.875 428 D CB 1.078 41.881 40.800 0.005 0.000 1.192 428 D HN -0.084 nan 8.370 nan 0.000 0.450 429 S N 1.110 116.816 115.700 0.009 0.000 2.521 429 S HA 0.476 4.946 4.470 0.000 0.000 0.295 429 S C -1.988 172.543 174.600 -0.115 0.000 1.098 429 S CA -1.404 56.790 58.200 -0.009 0.000 0.999 429 S CB 1.648 64.893 63.200 0.074 0.000 1.034 429 S HN 0.143 nan 8.310 nan 0.000 0.483 430 P HA 0.132 nan 4.420 nan 0.000 0.233 430 P C 0.357 177.366 177.300 -0.484 0.000 1.167 430 P CA 0.725 63.524 63.100 -0.502 0.000 0.770 430 P CB -0.016 31.180 31.700 -0.840 0.000 0.837 431 F N -0.118 119.847 119.950 0.025 0.000 2.532 431 F HA 0.408 4.935 4.527 0.001 0.000 0.278 431 F C 1.684 177.500 175.800 0.027 0.000 0.975 431 F CA -0.178 57.837 58.000 0.025 0.000 1.292 431 F CB -1.079 37.937 39.000 0.027 0.000 1.112 431 F HN -0.176 nan 8.300 nan 0.000 0.703 432 A N 0.098 123.043 122.820 0.209 0.000 2.263 432 A HA 0.376 4.696 4.320 0.000 0.000 0.318 432 A C 0.753 178.386 177.584 0.082 0.000 1.111 432 A CA -0.282 51.837 52.037 0.137 0.000 0.901 432 A CB 0.080 19.170 19.000 0.150 0.000 1.280 432 A HN 0.167 nan 8.150 nan 0.000 0.503 433 D N -0.297 120.139 120.400 0.060 0.000 2.178 433 D HA -0.026 4.615 4.640 0.000 0.000 0.201 433 D C 0.751 177.068 176.300 0.029 0.000 0.980 433 D CA 2.031 56.043 54.000 0.020 0.000 0.842 433 D CB -0.149 40.640 40.800 -0.019 0.000 0.948 433 D HN 0.641 nan 8.370 nan 0.000 0.472 434 M N -2.096 117.552 119.600 0.081 0.000 2.682 434 M HA 0.590 5.070 4.480 0.000 0.000 0.272 434 M C -0.534 175.883 176.300 0.196 0.000 1.232 434 M CA -0.957 54.417 55.300 0.124 0.000 0.849 434 M CB 2.208 34.879 32.600 0.119 0.000 1.695 434 M HN -0.178 nan 8.290 nan 0.000 0.481 435 G N 0.685 109.605 108.800 0.199 0.000 2.488 435 G HA2 0.397 4.357 3.960 0.000 0.000 0.318 435 G HA3 0.397 4.357 3.960 0.000 0.000 0.318 435 G C 0.161 175.208 174.900 0.245 0.000 1.188 435 G CA -0.455 44.759 45.100 0.190 0.000 0.944 435 G HN 0.943 nan 8.290 nan 0.000 0.495 436 N N -0.940 117.813 118.700 0.087 0.000 2.336 436 N HA 0.031 4.771 4.740 0.000 0.000 0.189 436 N C 0.474 175.862 175.510 -0.203 0.000 1.113 436 N CA 0.108 53.035 53.050 -0.206 0.000 0.858 436 N CB -0.085 38.213 38.487 -0.315 0.000 0.970 436 N HN 0.630 nan 8.380 nan 0.000 0.471 437 I N -6.021 114.524 120.570 -0.042 0.000 2.969 437 I HA 0.727 4.897 4.170 0.000 0.000 0.307 437 I C 0.300 176.438 176.117 0.036 0.000 1.149 437 I CA -1.397 59.889 61.300 -0.023 0.000 1.008 437 I CB 2.239 40.224 38.000 -0.025 0.000 1.232 437 I HN -0.218 nan 8.210 nan 0.000 0.435 438 G N 1.664 110.490 108.800 0.043 0.000 3.735 438 G HA2 0.612 4.572 3.960 0.000 0.000 0.283 438 G HA3 0.612 4.572 3.960 0.000 0.000 0.283 438 G C 0.458 175.393 174.900 0.059 0.000 1.007 438 G CA -0.100 45.040 45.100 0.068 0.000 0.821 438 G HN 1.498 nan 8.290 nan 0.000 0.505 439 G N 0.897 109.722 108.800 0.041 0.000 2.728 439 G HA2 -0.067 3.894 3.960 0.000 0.000 0.294 439 G HA3 -0.067 3.894 3.960 0.000 0.000 0.294 439 G C -1.190 173.729 174.900 0.033 0.000 1.342 439 G CA -0.130 44.992 45.100 0.036 0.000 0.866 439 G HN 0.199 nan 8.290 nan 0.000 0.534 440 P HA 0.173 nan 4.420 nan 0.000 0.249 440 P C 0.254 177.573 177.300 0.031 0.000 1.229 440 P CA 0.661 63.775 63.100 0.024 0.000 0.788 440 P CB 0.161 31.873 31.700 0.020 0.000 1.072 441 K N 0.828 121.257 120.400 0.049 0.000 2.253 441 K HA 0.541 4.861 4.320 0.000 0.000 0.277 441 K C 0.278 176.923 176.600 0.075 0.000 1.053 441 K CA -0.168 56.159 56.287 0.067 0.000 0.892 441 K CB 0.848 33.402 32.500 0.090 0.000 1.102 441 K HN -0.048 nan 8.250 nan 0.000 0.469 442 A N 2.618 125.463 122.820 0.042 0.000 2.930 442 A HA -0.178 4.142 4.320 0.000 0.000 0.273 442 A C 1.367 178.927 177.584 -0.040 0.000 1.435 442 A CA 0.808 52.832 52.037 -0.021 0.000 0.780 442 A CB -2.281 16.708 19.000 -0.019 0.000 1.034 442 A HN 1.062 nan 8.150 nan 0.000 0.562 443 G N -0.779 108.015 108.800 -0.011 0.000 2.476 443 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 443 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 443 G C 1.441 176.336 174.900 -0.009 0.000 1.164 443 G CA 2.109 47.206 45.100 -0.005 0.000 0.768 443 G HN 0.947 nan 8.290 nan 0.000 0.560 444 T N 1.072 115.614 114.554 -0.020 0.000 2.788 444 T HA -0.036 4.314 4.350 0.000 0.000 0.268 444 T C 2.355 177.060 174.700 0.008 0.000 1.044 444 T CA 1.020 63.122 62.100 0.003 0.000 1.139 444 T CB -0.096 68.761 68.868 -0.018 0.000 0.867 444 T HN 0.269 nan 8.240 nan 0.000 0.454 445 I N 1.550 122.070 120.570 -0.083 0.000 2.277 445 I HA -0.144 4.027 4.170 0.000 0.000 0.243 445 I C 3.011 179.088 176.117 -0.066 0.000 1.094 445 I CA 1.517 62.720 61.300 -0.161 0.000 1.393 445 I CB -0.651 37.056 38.000 -0.489 0.000 1.078 445 I HN 0.387 nan 8.210 nan 0.000 0.417 446 T N -0.498 114.037 114.554 -0.030 0.000 2.833 446 T HA -0.123 4.228 4.350 0.000 0.000 0.269 446 T C 1.971 176.742 174.700 0.118 0.000 1.054 446 T CA 1.060 63.204 62.100 0.074 0.000 1.135 446 T CB -0.446 68.476 68.868 0.090 0.000 0.869 446 T HN 0.318 nan 8.240 nan 0.000 0.466 447 A N 1.890 124.756 122.820 0.077 0.000 1.877 447 A HA 0.246 4.566 4.320 0.000 0.000 0.216 447 A C 2.781 180.432 177.584 0.111 0.000 1.186 447 A CA 1.697 53.781 52.037 0.078 0.000 0.620 447 A CB -1.666 17.360 19.000 0.043 0.000 0.822 447 A HN 0.627 nan 8.150 nan 0.000 0.443 448 G N -0.863 108.003 108.800 0.110 0.000 2.440 448 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 448 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 448 G C 1.591 176.638 174.900 0.245 0.000 1.154 448 G CA 1.359 46.562 45.100 0.173 0.000 0.767 448 G HN 0.527 nan 8.290 nan 0.000 0.552 449 C N -0.346 119.068 119.300 0.191 0.000 2.429 449 C HA 0.032 4.492 4.460 0.000 0.000 0.277 449 C C 2.413 177.502 174.990 0.164 0.000 1.262 449 C CA 0.622 59.745 59.018 0.175 0.000 1.733 449 C CB -1.250 26.594 27.740 0.173 0.000 2.010 449 C HN 0.476 nan 8.230 nan 0.000 0.483 450 F N 1.478 121.474 119.950 0.077 0.000 2.091 450 F HA -0.192 4.335 4.527 0.000 0.000 0.299 450 F C 2.093 177.990 175.800 0.162 0.000 1.103 450 F CA 1.728 59.795 58.000 0.112 0.000 1.228 450 F CB -0.351 38.702 39.000 0.089 0.000 0.984 450 F HN 0.124 nan 8.300 nan 0.000 0.477 451 L N -0.171 121.201 121.223 0.249 0.000 2.156 451 L HA -0.169 4.172 4.340 0.000 0.000 0.208 451 L C 2.627 179.309 176.870 -0.314 0.000 1.095 451 L CA 1.200 56.083 54.840 0.071 0.000 0.770 451 L CB -0.861 41.255 42.059 0.096 0.000 0.914 451 L HN 0.286 nan 8.230 nan 0.000 0.439 452 S N -0.263 115.227 115.700 -0.349 0.000 2.442 452 S HA -0.161 4.309 4.470 0.000 0.000 0.236 452 S C 1.935 176.278 174.600 -0.429 0.000 1.007 452 S CA 0.592 58.445 58.200 -0.578 0.000 0.965 452 S CB -0.390 62.782 63.200 -0.047 0.000 0.773 452 S HN 0.408 nan 8.310 nan 0.000 0.504 453 R N -0.166 120.120 120.500 -0.358 0.000 2.280 453 R HA 0.132 4.472 4.340 0.000 0.000 0.207 453 R C 0.423 176.258 176.300 -0.776 0.000 1.043 453 R CA 0.945 56.717 56.100 -0.547 0.000 1.006 453 R CB -0.271 29.618 30.300 -0.685 0.000 0.885 453 R HN 0.537 nan 8.270 nan 0.000 0.467 454 F N -1.477 118.214 119.950 -0.432 0.000 2.682 454 F HA 0.337 4.864 4.527 0.000 0.000 0.308 454 F C 1.278 176.807 175.800 -0.452 0.000 1.093 454 F CA -0.347 57.434 58.000 -0.364 0.000 1.244 454 F CB 0.771 39.606 39.000 -0.276 0.000 1.052 454 F HN -0.123 nan 8.300 nan 0.000 0.573 455 A N -0.475 122.042 122.820 -0.505 0.000 2.564 455 A HA 0.240 4.561 4.320 0.000 0.000 0.279 455 A C 1.651 178.861 177.584 -0.624 0.000 1.232 455 A CA -0.217 51.393 52.037 -0.712 0.000 0.950 455 A CB -0.293 18.087 19.000 -1.033 0.000 1.138 455 A HN 0.178 nan 8.150 nan 0.000 0.526 456 K N -0.018 120.110 120.400 -0.454 0.000 2.362 456 K HA -0.009 4.311 4.320 0.000 0.000 0.200 456 K C 1.848 178.280 176.600 -0.280 0.000 1.046 456 K CA 0.980 57.094 56.287 -0.288 0.000 0.952 456 K CB -0.040 32.326 32.500 -0.224 0.000 0.753 456 K HN 0.468 nan 8.250 nan 0.000 0.466 457 A N 0.707 123.254 122.820 -0.455 0.000 2.119 457 A HA -0.024 4.296 4.320 0.000 0.000 0.216 457 A C 0.367 177.850 177.584 -0.168 0.000 1.152 457 A CA 0.750 52.597 52.037 -0.317 0.000 0.708 457 A CB -0.232 18.596 19.000 -0.287 0.000 0.805 457 A HN 0.339 nan 8.150 nan 0.000 0.460 458 Y N -3.609 116.726 120.300 0.059 0.000 2.728 458 Y HA 0.565 5.115 4.550 0.000 0.000 0.330 458 Y C -0.982 175.010 175.900 0.154 0.000 1.234 458 Y CA -3.071 55.087 58.100 0.095 0.000 1.070 458 Y CB -0.130 38.393 38.460 0.105 0.000 1.300 458 Y HN -0.110 nan 8.280 nan 0.000 0.467 459 N N 1.088 120.044 118.700 0.427 0.000 2.452 459 N HA 0.155 4.895 4.740 0.000 0.000 0.266 459 N C -1.494 174.294 175.510 0.463 0.000 1.175 459 N CA 0.342 53.598 53.050 0.345 0.000 0.945 459 N CB 0.459 39.075 38.487 0.215 0.000 1.063 459 N HN 0.861 nan 8.380 nan 0.000 0.472 460 W N 2.247 123.682 121.300 0.225 0.000 3.138 460 W HA 0.652 5.312 4.660 0.001 0.000 0.331 460 W C -1.698 174.904 176.519 0.138 0.000 1.166 460 W CA -0.643 56.835 57.345 0.223 0.000 1.212 460 W CB 1.062 30.747 29.460 0.375 0.000 1.399 460 W HN 0.518 nan 8.180 nan 0.000 0.514 461 A N 4.128 126.424 122.820 -0.872 0.000 2.515 461 A HA 0.676 4.997 4.320 0.000 0.000 0.296 461 A C -2.091 174.845 177.584 -1.079 0.000 1.094 461 A CA -0.660 50.769 52.037 -1.013 0.000 0.718 461 A CB 1.835 20.558 19.000 -0.462 0.000 1.307 461 A HN 0.899 nan 8.150 nan 0.000 0.408 462 H N 1.599 120.149 119.070 -0.867 0.000 2.782 462 H HA 0.637 5.193 4.556 0.000 0.000 0.347 462 H C -1.778 173.405 175.328 -0.241 0.000 1.038 462 H CA -0.750 55.044 56.048 -0.423 0.000 1.255 462 H CB 1.225 30.842 29.762 -0.241 0.000 1.623 462 H HN 0.640 nan 8.280 nan 0.000 0.525 463 M N 4.250 123.517 119.600 -0.556 0.000 2.181 463 M HA 0.137 4.618 4.480 0.000 0.000 0.323 463 M C -0.868 175.092 176.300 -0.567 0.000 1.004 463 M CA -0.729 54.275 55.300 -0.493 0.000 0.941 463 M CB 1.797 34.239 32.600 -0.265 0.000 1.579 463 M HN 0.462 nan 8.290 nan 0.000 0.427 464 D N 4.635 124.732 120.400 -0.504 0.000 2.412 464 D HA 0.328 4.968 4.640 0.000 0.000 0.224 464 D C 0.155 176.357 176.300 -0.163 0.000 1.093 464 D CA -0.272 53.566 54.000 -0.271 0.000 0.850 464 D CB 0.865 41.564 40.800 -0.167 0.000 1.046 464 D HN 0.717 nan 8.370 nan 0.000 0.507 465 I N 0.802 121.308 120.570 -0.108 0.000 3.889 465 I HA 0.357 4.528 4.170 0.000 0.000 0.332 465 I C 1.518 177.572 176.117 -0.105 0.000 1.493 465 I CA -0.564 60.677 61.300 -0.100 0.000 1.158 465 I CB 0.649 38.607 38.000 -0.069 0.000 1.117 465 I HN 0.181 nan 8.210 nan 0.000 0.411 466 A N 1.710 124.472 122.820 -0.098 0.000 2.032 466 A HA -0.051 4.269 4.320 0.000 0.000 0.221 466 A C 2.167 179.494 177.584 -0.429 0.000 1.165 466 A CA 1.953 53.903 52.037 -0.145 0.000 0.645 466 A CB -0.929 18.026 19.000 -0.075 0.000 0.807 466 A HN 0.619 nan 8.150 nan 0.000 0.453 467 G N -2.151 106.441 108.800 -0.347 0.000 3.044 467 G HA2 0.207 4.167 3.960 0.000 0.000 0.223 467 G HA3 0.207 4.167 3.960 0.000 0.000 0.223 467 G C 1.168 175.817 174.900 -0.417 0.000 1.123 467 G CA 1.243 46.089 45.100 -0.422 0.000 0.765 467 G HN 0.650 nan 8.290 nan 0.000 0.546 468 T N -3.322 111.040 114.554 -0.320 0.000 2.975 468 T HA 0.469 4.819 4.350 0.000 0.000 0.257 468 T C 2.093 176.674 174.700 -0.198 0.000 1.003 468 T CA 0.921 62.878 62.100 -0.238 0.000 0.932 468 T CB 0.763 69.540 68.868 -0.151 0.000 1.087 468 T HN 0.136 nan 8.240 nan 0.000 0.512 469 A N 0.815 123.525 122.820 -0.183 0.000 2.132 469 A HA 0.553 4.873 4.320 0.000 0.000 0.213 469 A C 0.515 178.115 177.584 0.026 0.000 1.154 469 A CA -0.083 51.938 52.037 -0.026 0.000 0.753 469 A CB -0.441 18.634 19.000 0.125 0.000 0.826 469 A HN 0.843 nan 8.150 nan 0.000 0.469 470 W N -2.445 118.681 121.300 -0.290 0.000 3.025 470 W HA 0.710 5.370 4.660 0.001 0.000 0.343 470 W C -1.732 174.601 176.519 -0.311 0.000 1.246 470 W CA -1.217 55.863 57.345 -0.441 0.000 1.178 470 W CB 0.371 29.311 29.460 -0.866 0.000 1.463 470 W HN -0.136 nan 8.180 nan 0.000 0.578 471 I N 2.711 123.254 120.570 -0.046 0.000 2.404 471 I HA 0.203 4.373 4.170 0.000 0.000 0.293 471 I C 0.767 176.970 176.117 0.144 0.000 0.992 471 I CA -0.597 60.666 61.300 -0.060 0.000 1.149 471 I CB 2.159 40.124 38.000 -0.059 0.000 1.315 471 I HN 0.698 nan 8.210 nan 0.000 0.446 472 S N 3.226 118.978 115.700 0.088 0.000 2.414 472 S HA 0.137 4.607 4.470 0.000 0.000 0.227 472 S C 0.607 175.293 174.600 0.143 0.000 1.022 472 S CA 0.772 59.094 58.200 0.204 0.000 0.958 472 S CB 0.180 63.453 63.200 0.121 0.000 0.797 472 S HN 0.881 nan 8.310 nan 0.000 0.493 473 G N -1.548 107.299 108.800 0.078 0.000 2.649 473 G HA2 0.561 4.521 3.960 0.000 0.000 0.290 473 G HA3 0.561 4.521 3.960 0.000 0.000 0.290 473 G C -0.396 174.530 174.900 0.044 0.000 1.426 473 G CA -0.061 45.077 45.100 0.063 0.000 0.794 473 G HN 0.709 nan 8.290 nan 0.000 0.483 474 G N -0.724 108.101 108.800 0.042 0.000 2.728 474 G HA2 -0.121 3.839 3.960 0.000 0.000 0.294 474 G HA3 -0.121 3.839 3.960 0.000 0.000 0.294 474 G C 0.494 175.421 174.900 0.045 0.000 1.342 474 G CA 0.184 45.305 45.100 0.035 0.000 0.866 474 G HN 0.860 nan 8.290 nan 0.000 0.534 475 K N -0.278 120.147 120.400 0.042 0.000 2.555 475 K HA 0.045 4.365 4.320 0.000 0.000 0.193 475 K C 1.054 177.690 176.600 0.060 0.000 1.032 475 K CA 0.853 57.171 56.287 0.052 0.000 1.004 475 K CB 0.108 32.635 32.500 0.045 0.000 0.804 475 K HN 0.391 nan 8.250 nan 0.000 0.496 476 D N 1.156 121.585 120.400 0.048 0.000 2.354 476 D HA -0.051 4.590 4.640 0.000 0.000 0.209 476 D C 0.212 176.541 176.300 0.048 0.000 1.015 476 D CA 0.305 54.331 54.000 0.043 0.000 0.867 476 D CB 0.178 40.990 40.800 0.020 0.000 0.933 476 D HN 0.061 nan 8.370 nan 0.000 0.520 477 K N 0.909 121.348 120.400 0.065 0.000 2.438 477 K HA 0.142 4.463 4.320 0.000 0.000 0.270 477 K C 0.271 176.927 176.600 0.094 0.000 1.095 477 K CA 0.581 56.922 56.287 0.090 0.000 1.174 477 K CB -0.108 32.460 32.500 0.114 0.000 0.830 477 K HN 0.150 nan 8.250 nan 0.000 0.487 478 G N 1.985 110.805 108.800 0.034 0.000 2.368 478 G HA2 0.329 4.289 3.960 0.000 0.000 0.302 478 G HA3 0.329 4.289 3.960 0.000 0.000 0.302 478 G C -1.219 173.533 174.900 -0.248 0.000 1.329 478 G CA -0.598 44.483 45.100 -0.033 0.000 0.935 478 G HN 0.773 nan 8.290 nan 0.000 0.590 479 A N -0.674 121.983 122.820 -0.270 0.000 2.483 479 A HA 0.565 4.886 4.320 0.000 0.000 0.238 479 A C 1.636 179.106 177.584 -0.190 0.000 1.070 479 A CA 1.535 53.427 52.037 -0.241 0.000 0.770 479 A CB 0.151 19.078 19.000 -0.121 0.000 1.008 479 A HN 2.180 nan 8.150 nan 0.000 0.497 480 T N -1.438 113.026 114.554 -0.150 0.000 3.015 480 T HA 0.432 4.782 4.350 0.000 0.000 0.250 480 T C 1.390 176.010 174.700 -0.134 0.000 1.057 480 T CA 1.063 63.080 62.100 -0.138 0.000 1.066 480 T CB 0.146 68.947 68.868 -0.111 0.000 0.959 480 T HN 2.421 nan 8.240 nan 0.000 0.488 481 G N 1.921 110.653 108.800 -0.114 0.000 2.175 481 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 481 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 481 G C 0.155 175.021 174.900 -0.057 0.000 0.982 481 G CA -0.222 44.826 45.100 -0.087 0.000 0.641 481 G HN 0.674 nan 8.290 nan 0.000 0.527 482 R N 1.068 121.532 120.500 -0.060 0.000 2.442 482 R HA 0.405 4.745 4.340 0.000 0.000 0.291 482 R C -1.991 174.282 176.300 -0.045 0.000 1.069 482 R CA -0.713 55.356 56.100 -0.052 0.000 1.022 482 R CB 1.069 31.332 30.300 -0.062 0.000 0.976 482 R HN 0.160 nan 8.270 nan 0.000 0.443 483 P HA 0.100 nan 4.420 nan 0.000 0.269 483 P C 0.536 177.816 177.300 -0.034 0.000 1.857 483 P CA -0.116 62.957 63.100 -0.045 0.000 1.213 483 P CB 0.566 32.230 31.700 -0.060 0.000 1.702 484 V N 1.429 121.328 119.914 -0.024 0.000 2.324 484 V HA -0.174 3.947 4.120 0.000 0.000 0.250 484 V C -0.346 175.744 176.094 -0.007 0.000 1.060 484 V CA 2.479 64.772 62.300 -0.011 0.000 1.042 484 V CB -2.157 29.669 31.823 0.004 0.000 0.650 484 V HN 0.268 nan 8.190 nan 0.000 0.450 485 P HA -0.149 nan 4.420 nan 0.000 0.215 485 P C 2.030 179.333 177.300 0.005 0.000 1.157 485 P CA 1.350 64.451 63.100 0.002 0.000 0.863 485 P CB -0.049 31.652 31.700 0.002 0.000 0.787 486 L N -0.971 120.249 121.223 -0.004 0.000 2.012 486 L HA -0.176 4.164 4.340 0.000 0.000 0.210 486 L C 2.265 179.139 176.870 0.008 0.000 1.073 486 L CA 1.662 56.502 54.840 -0.001 0.000 0.748 486 L CB -0.770 41.275 42.059 -0.025 0.000 0.891 486 L HN -0.109 nan 8.230 nan 0.000 0.431 487 L N -0.812 120.400 121.223 -0.019 0.000 2.046 487 L HA -0.229 4.111 4.340 0.000 0.000 0.208 487 L C 2.515 179.407 176.870 0.038 0.000 1.077 487 L CA 1.878 56.707 54.840 -0.020 0.000 0.747 487 L CB -1.048 40.982 42.059 -0.047 0.000 0.896 487 L HN 0.302 nan 8.230 nan 0.000 0.432 488 T N -1.241 113.318 114.554 0.008 0.000 2.708 488 T HA -0.265 4.085 4.350 0.000 0.000 0.266 488 T C 1.825 176.515 174.700 -0.017 0.000 1.037 488 T CA 1.577 63.668 62.100 -0.015 0.000 1.146 488 T CB -0.178 68.679 68.868 -0.019 0.000 0.865 488 T HN 0.218 nan 8.240 nan 0.000 0.435 489 Q N 0.260 120.068 119.800 0.013 0.000 2.124 489 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 489 Q C 1.915 177.922 176.000 0.012 0.000 0.977 489 Q CA 1.572 57.385 55.803 0.017 0.000 0.850 489 Q CB -0.625 28.141 28.738 0.047 0.000 0.901 489 Q HN 0.746 nan 8.270 nan 0.000 0.429 490 Y N -0.131 120.114 120.300 -0.092 0.000 2.181 490 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 490 Y C 1.568 177.350 175.900 -0.196 0.000 1.146 490 Y CA 1.790 59.818 58.100 -0.120 0.000 1.164 490 Y CB -0.162 38.229 38.460 -0.116 0.000 0.982 490 Y HN 0.161 nan 8.280 nan 0.000 0.515 491 L N -0.381 120.735 121.223 -0.179 0.000 2.056 491 L HA -0.213 4.127 4.340 0.000 0.000 0.207 491 L C 2.493 179.157 176.870 -0.343 0.000 1.078 491 L CA 1.035 55.644 54.840 -0.386 0.000 0.749 491 L CB -0.569 41.370 42.059 -0.198 0.000 0.901 491 L HN 0.327 nan 8.230 nan 0.000 0.433 492 L N -0.355 120.731 121.223 -0.228 0.000 2.042 492 L HA -0.278 4.063 4.340 0.000 0.000 0.210 492 L C 2.260 179.018 176.870 -0.188 0.000 1.076 492 L CA 1.279 55.997 54.840 -0.204 0.000 0.749 492 L CB -0.666 41.276 42.059 -0.195 0.000 0.893 492 L HN 0.316 nan 8.230 nan 0.000 0.432 493 D N -0.395 119.884 120.400 -0.203 0.000 2.117 493 D HA -0.148 4.493 4.640 0.000 0.000 0.197 493 D C 2.367 178.527 176.300 -0.233 0.000 0.987 493 D CA 0.932 54.821 54.000 -0.185 0.000 0.829 493 D CB -0.182 40.513 40.800 -0.174 0.000 0.961 493 D HN 0.157 nan 8.370 nan 0.000 0.460 494 R N 0.689 120.948 120.500 -0.401 0.000 2.092 494 R HA 0.051 4.391 4.340 0.000 0.000 0.231 494 R C 2.060 178.253 176.300 -0.179 0.000 1.119 494 R CA 0.943 56.825 56.100 -0.365 0.000 0.970 494 R CB -0.758 29.082 30.300 -0.765 0.000 0.864 494 R HN 0.149 nan 8.270 nan 0.000 0.440 495 A N 0.172 122.884 122.820 -0.180 0.000 2.119 495 A HA 0.158 4.478 4.320 0.000 0.000 0.216 495 A C 1.350 178.900 177.584 -0.057 0.000 1.152 495 A CA 0.953 52.942 52.037 -0.080 0.000 0.708 495 A CB -0.333 18.622 19.000 -0.075 0.000 0.805 495 A HN 0.423 nan 8.150 nan 0.000 0.460 496 G N -1.387 107.364 108.800 -0.080 0.000 2.273 496 G HA2 0.082 4.042 3.960 0.000 0.000 0.280 496 G HA3 0.082 4.042 3.960 0.000 0.000 0.280 496 G C 0.362 175.237 174.900 -0.043 0.000 1.047 496 G CA 0.676 45.742 45.100 -0.057 0.000 0.869 496 G HN 1.460 nan 8.290 nan 0.000 0.502 497 A N 0.000 122.790 122.820 -0.049 0.000 2.254 497 A HA 0.000 4.320 4.320 0.000 0.000 0.244 497 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 497 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 497 A HN 0.000 nan 8.150 nan 0.000 0.486