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 1p0x_1_A DATA FIRST_RESID 3 DATA SEQUENCE KEMPQPKTFG ELKNLPLLNT DKPVQALMKI ADELGEIFKF EAPGRVTRYL DATA SEQUENCE SSQRLIKEAC DESRFDKNLS QALKFVRDFA GDGLFTSWTH EKNWKKAHNI DATA SEQUENCE LLPSFSQQAM KGYHAMMVDI AVQLVQKWER LNADEHIEVP EDMTRLTLDT DATA SEQUENCE IGLCGFNYRF NSFYRDQPHP FITSMVRALD EAMNKLXXXX XXXXXXXXNK DATA SEQUENCE RQFQEDIKVM NDLVDKIIAD RKASGEQSDD LLTHMLNGKD PETGEPLDDE DATA SEQUENCE NIRYQIITFL IAGHETTSGL LSFALYFLVK NPHVLQKAAE EAARVLVDPV DATA SEQUENCE PSYKQVKQLK YVGMVLNEAL RLWPTAPAFS LYAKEDTVLG GEYPLEKGDE DATA SEQUENCE LMVLIPQLHR DKTIWGDDVE EFRPERFENP SAIPQHAFKP YGNGQRACIG DATA SEQUENCE QQFALHEATL VLGMMLKHFD FEDHTNYELD IKETLTLKPE GFVVKAKSKK DATA SEQUENCE IPL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.641 176.600 0.069 0.000 0.988 3 K CA 0.000 56.203 56.287 -0.140 0.000 0.838 3 K CB 0.000 32.440 32.500 -0.100 0.000 1.064 4 E N 2.133 122.398 120.200 0.107 0.000 2.229 4 E HA 0.525 4.834 4.350 -0.067 0.000 0.283 4 E C -0.502 176.227 176.600 0.215 0.000 1.030 4 E CA -0.353 56.131 56.400 0.140 0.000 0.836 4 E CB 0.695 30.444 29.700 0.082 0.000 1.068 4 E HN 0.221 nan 8.360 nan 0.000 0.401 5 M N 3.801 123.529 119.600 0.213 0.000 2.180 5 M HA 0.351 4.791 4.480 -0.067 0.000 0.358 5 M C -2.154 174.212 176.300 0.110 0.000 1.233 5 M CA -1.604 53.786 55.300 0.150 0.000 1.114 5 M CB 1.137 33.768 32.600 0.052 0.000 1.594 5 M HN 0.366 nan 8.290 nan 0.000 0.467 6 P HA 0.022 nan 4.420 nan 0.000 0.270 6 P C -1.791 175.585 177.300 0.128 0.000 1.221 6 P CA -0.087 63.073 63.100 0.100 0.000 0.788 6 P CB 0.375 32.135 31.700 0.100 0.000 0.904 7 Q N 0.608 120.458 119.800 0.084 0.000 2.327 7 Q HA 0.361 4.661 4.340 -0.067 0.000 0.265 7 Q C -2.743 173.257 176.000 -0.001 0.000 0.993 7 Q CA -1.665 54.192 55.803 0.090 0.000 0.885 7 Q CB 1.884 30.658 28.738 0.060 0.000 1.379 7 Q HN 0.239 nan 8.270 nan 0.000 0.408 8 P HA 0.069 nan 4.420 nan 0.000 0.286 8 P C -0.985 176.257 177.300 -0.095 0.000 1.293 8 P CA -0.404 62.641 63.100 -0.091 0.000 0.770 8 P CB 0.560 32.196 31.700 -0.108 0.000 1.206 9 K N 0.078 120.408 120.400 -0.116 0.000 2.527 9 K HA 0.114 4.394 4.320 -0.067 0.000 0.278 9 K C -0.002 176.449 176.600 -0.249 0.000 0.981 9 K CA 0.171 56.327 56.287 -0.218 0.000 1.009 9 K CB -0.104 32.220 32.500 -0.293 0.000 0.895 9 K HN 0.590 nan 8.250 nan 0.000 0.493 10 T N 0.580 114.941 114.554 -0.322 0.000 2.940 10 T HA 0.532 4.842 4.350 -0.067 0.000 0.288 10 T C -0.415 174.055 174.700 -0.383 0.000 1.033 10 T CA -0.832 61.144 62.100 -0.207 0.000 1.033 10 T CB 0.684 69.485 68.868 -0.112 0.000 1.079 10 T HN 0.370 nan 8.240 nan 0.000 0.496 11 F N 1.217 121.133 119.950 -0.057 0.000 2.622 11 F HA 0.592 5.078 4.527 -0.068 0.000 0.338 11 F C 1.389 177.171 175.800 -0.030 0.000 1.334 11 F CA -0.282 57.695 58.000 -0.038 0.000 1.179 11 F CB 0.551 39.532 39.000 -0.033 0.000 1.471 11 F HN 1.235 nan 8.300 nan 0.000 0.576 12 G N 1.094 109.939 108.800 0.076 0.000 2.596 12 G HA2 -0.380 3.540 3.960 -0.067 0.000 0.304 12 G HA3 -0.380 3.540 3.960 -0.067 0.000 0.304 12 G C 1.017 175.943 174.900 0.043 0.000 1.189 12 G CA 0.789 45.918 45.100 0.048 0.000 0.986 12 G HN 0.652 nan 8.290 nan 0.000 0.548 13 E N -0.689 119.536 120.200 0.042 0.000 2.502 13 E HA 0.517 4.827 4.350 -0.067 0.000 0.194 13 E C 2.368 178.989 176.600 0.035 0.000 1.062 13 E CA 1.450 57.868 56.400 0.031 0.000 0.867 13 E CB 0.043 29.758 29.700 0.025 0.000 0.888 13 E HN 0.584 nan 8.360 nan 0.000 0.510 14 L N 0.004 121.260 121.223 0.055 0.000 2.529 14 L HA 0.169 4.469 4.340 -0.067 0.000 0.223 14 L C 1.190 178.091 176.870 0.052 0.000 1.113 14 L CA 0.578 55.447 54.840 0.048 0.000 0.861 14 L CB -0.127 41.959 42.059 0.045 0.000 1.012 14 L HN 0.198 nan 8.230 nan 0.000 0.461 15 K N -0.221 120.214 120.400 0.057 0.000 1.867 15 K HA -0.361 3.919 4.320 -0.067 0.000 0.140 15 K C 0.910 177.522 176.600 0.020 0.000 1.408 15 K CA 2.047 58.342 56.287 0.013 0.000 0.461 15 K CB -1.394 31.091 32.500 -0.025 0.000 0.594 15 K HN 0.243 nan 8.250 nan 0.000 0.888 16 N N 1.213 119.810 118.700 -0.172 0.000 2.398 16 N HA 0.014 4.713 4.740 -0.067 0.000 0.188 16 N C 1.403 176.801 175.510 -0.187 0.000 1.122 16 N CA 0.155 53.014 53.050 -0.319 0.000 0.866 16 N CB 0.030 37.847 38.487 -1.116 0.000 0.970 16 N HN 0.242 nan 8.380 nan 0.000 0.462 17 L N 2.149 123.343 121.223 -0.048 0.000 1.991 17 L HA -0.160 4.140 4.340 -0.067 0.000 0.221 17 L C -0.882 176.005 176.870 0.029 0.000 1.079 17 L CA 2.211 57.099 54.840 0.080 0.000 0.778 17 L CB -1.344 40.748 42.059 0.055 0.000 0.893 17 L HN 0.085 nan 8.230 nan 0.000 0.437 18 P HA -0.184 nan 4.420 nan 0.000 0.218 18 P C 1.982 179.147 177.300 -0.224 0.000 1.146 18 P CA 1.293 64.184 63.100 -0.348 0.000 0.820 18 P CB -0.098 31.000 31.700 -1.003 0.000 0.778 19 L N -2.406 118.799 121.223 -0.030 0.000 2.291 19 L HA -0.101 4.199 4.340 -0.067 0.000 0.214 19 L C 1.527 178.470 176.870 0.121 0.000 1.120 19 L CA 0.685 55.588 54.840 0.106 0.000 0.799 19 L CB -0.533 41.668 42.059 0.236 0.000 0.925 19 L HN 0.015 nan 8.230 nan 0.000 0.446 20 L N -0.736 120.579 121.223 0.154 0.000 2.607 20 L HA 0.097 4.396 4.340 -0.067 0.000 0.228 20 L C 1.121 178.018 176.870 0.045 0.000 1.123 20 L CA 0.605 55.512 54.840 0.111 0.000 0.890 20 L CB -0.707 41.447 42.059 0.158 0.000 1.103 20 L HN 0.185 nan 8.230 nan 0.000 0.468 21 N N 0.541 119.244 118.700 0.006 0.000 3.050 21 N HA 0.026 4.726 4.740 -0.067 0.000 0.289 21 N C -0.542 174.957 175.510 -0.018 0.000 1.209 21 N CA 0.270 53.309 53.050 -0.019 0.000 1.154 21 N CB 0.205 38.659 38.487 -0.055 0.000 1.444 21 N HN 0.092 nan 8.380 nan 0.000 0.529 22 T N -0.890 113.662 114.554 -0.004 0.000 2.853 22 T HA 0.244 4.554 4.350 -0.067 0.000 0.311 22 T C 0.547 175.245 174.700 -0.003 0.000 1.307 22 T CA 0.165 62.261 62.100 -0.006 0.000 1.019 22 T CB 1.105 69.972 68.868 -0.001 0.000 1.264 22 T HN 0.281 nan 8.240 nan 0.000 0.497 23 D N 1.589 121.985 120.400 -0.008 0.000 2.347 23 D HA 0.165 4.765 4.640 -0.067 0.000 0.215 23 D C 0.787 177.082 176.300 -0.007 0.000 0.976 23 D CA 0.656 54.652 54.000 -0.008 0.000 0.884 23 D CB -0.080 40.712 40.800 -0.013 0.000 0.915 23 D HN 0.503 nan 8.370 nan 0.000 0.526 24 K N 0.250 120.645 120.400 -0.007 0.000 2.877 24 K HA 0.219 4.499 4.320 -0.067 0.000 0.176 24 K C -2.113 174.487 176.600 0.001 0.000 1.075 24 K CA -1.244 55.039 56.287 -0.007 0.000 0.939 24 K CB 2.488 34.977 32.500 -0.018 0.000 1.237 24 K HN 0.101 nan 8.250 nan 0.000 0.607 25 P HA -0.123 nan 4.420 nan 0.000 0.216 25 P C 1.381 178.668 177.300 -0.022 0.000 1.153 25 P CA 0.781 63.875 63.100 -0.010 0.000 0.844 25 P CB 0.319 32.014 31.700 -0.009 0.000 0.787 26 V N 0.552 120.469 119.914 0.005 0.000 2.427 26 V HA -0.227 3.852 4.120 -0.067 0.000 0.248 26 V C 2.788 178.909 176.094 0.045 0.000 1.051 26 V CA 1.887 64.199 62.300 0.020 0.000 1.048 26 V CB -1.367 30.498 31.823 0.071 0.000 0.666 26 V HN 0.119 nan 8.190 nan 0.000 0.456 27 Q N -0.266 119.570 119.800 0.060 0.000 2.167 27 Q HA -0.101 4.199 4.340 -0.067 0.000 0.202 27 Q C 2.384 178.407 176.000 0.039 0.000 0.970 27 Q CA 1.568 57.420 55.803 0.083 0.000 0.855 27 Q CB -0.394 28.385 28.738 0.069 0.000 0.911 27 Q HN 0.676 nan 8.270 nan 0.000 0.438 28 A N 0.818 123.644 122.820 0.010 0.000 1.902 28 A HA -0.153 4.127 4.320 -0.067 0.000 0.217 28 A C 2.035 179.599 177.584 -0.034 0.000 1.181 28 A CA 1.047 53.081 52.037 -0.006 0.000 0.623 28 A CB -0.628 18.372 19.000 -0.001 0.000 0.818 28 A HN 0.299 nan 8.150 nan 0.000 0.443 29 L N -1.313 119.873 121.223 -0.060 0.000 2.083 29 L HA -0.206 4.094 4.340 -0.067 0.000 0.209 29 L C 2.815 179.671 176.870 -0.023 0.000 1.083 29 L CA 1.485 56.268 54.840 -0.095 0.000 0.752 29 L CB -0.433 41.490 42.059 -0.226 0.000 0.899 29 L HN 0.419 nan 8.230 nan 0.000 0.433 30 M N -0.141 119.464 119.600 0.007 0.000 2.159 30 M HA -0.202 4.238 4.480 -0.067 0.000 0.263 30 M C 2.804 179.106 176.300 0.004 0.000 1.063 30 M CA 2.192 57.508 55.300 0.028 0.000 1.110 30 M CB -0.433 32.199 32.600 0.054 0.000 1.374 30 M HN 0.223 nan 8.290 nan 0.000 0.411 31 K N 0.664 121.057 120.400 -0.011 0.000 2.097 31 K HA -0.038 4.242 4.320 -0.067 0.000 0.205 31 K C 1.496 178.045 176.600 -0.084 0.000 1.050 31 K CA 1.460 57.730 56.287 -0.028 0.000 0.938 31 K CB -1.253 31.237 32.500 -0.017 0.000 0.718 31 K HN 0.399 nan 8.250 nan 0.000 0.442 32 I N 0.621 121.098 120.570 -0.154 0.000 2.252 32 I HA -0.174 3.956 4.170 -0.067 0.000 0.245 32 I C 3.015 178.917 176.117 -0.358 0.000 1.102 32 I CA 1.055 62.154 61.300 -0.336 0.000 1.385 32 I CB -0.193 37.466 38.000 -0.568 0.000 1.064 32 I HN 0.375 nan 8.210 nan 0.000 0.414 33 A N 0.406 123.132 122.820 -0.157 0.000 1.940 33 A HA -0.263 4.017 4.320 -0.067 0.000 0.219 33 A C 1.969 179.566 177.584 0.021 0.000 1.176 33 A CA 2.103 54.187 52.037 0.078 0.000 0.631 33 A CB -0.631 18.500 19.000 0.219 0.000 0.814 33 A HN 0.341 nan 8.150 nan 0.000 0.446 34 D N -0.777 119.619 120.400 -0.007 0.000 2.149 34 D HA -0.162 4.438 4.640 -0.067 0.000 0.198 34 D C 1.914 178.204 176.300 -0.016 0.000 0.990 34 D CA 1.533 55.532 54.000 -0.003 0.000 0.839 34 D CB -0.185 40.613 40.800 -0.004 0.000 0.948 34 D HN 0.728 nan 8.370 nan 0.000 0.460 35 E N -0.278 119.890 120.200 -0.053 0.000 2.122 35 E HA -0.009 4.301 4.350 -0.067 0.000 0.190 35 E C 1.961 178.532 176.600 -0.049 0.000 0.977 35 E CA 0.231 56.598 56.400 -0.055 0.000 0.820 35 E CB 0.228 29.879 29.700 -0.082 0.000 0.770 35 E HN 0.229 nan 8.360 nan 0.000 0.462 36 L N -0.443 120.737 121.223 -0.072 0.000 2.554 36 L HA 0.292 4.592 4.340 -0.067 0.000 0.225 36 L C 1.208 178.116 176.870 0.063 0.000 1.104 36 L CA 0.261 55.090 54.840 -0.019 0.000 0.866 36 L CB 0.356 42.373 42.059 -0.071 0.000 1.047 36 L HN 0.264 nan 8.230 nan 0.000 0.468 37 G N 1.726 110.571 108.800 0.075 0.000 2.545 37 G HA2 -0.285 3.635 3.960 -0.067 0.000 0.216 37 G HA3 -0.285 3.635 3.960 -0.067 0.000 0.216 37 G C 0.509 175.493 174.900 0.141 0.000 1.314 37 G CA 0.118 45.276 45.100 0.096 0.000 0.906 37 G HN 0.428 nan 8.290 nan 0.000 0.563 38 E N -0.403 119.858 120.200 0.102 0.000 2.418 38 E HA 0.223 4.533 4.350 -0.067 0.000 0.197 38 E C 1.093 177.700 176.600 0.013 0.000 1.026 38 E CA 1.201 57.640 56.400 0.066 0.000 0.862 38 E CB 0.495 30.228 29.700 0.055 0.000 0.799 38 E HN 0.965 nan 8.360 nan 0.000 0.518 39 I N 0.375 120.958 120.570 0.021 0.000 2.710 39 I HA 0.364 4.494 4.170 -0.067 0.000 0.290 39 I C -1.822 174.312 176.117 0.029 0.000 1.318 39 I CA -1.193 60.032 61.300 -0.124 0.000 1.045 39 I CB 1.386 39.167 38.000 -0.365 0.000 1.307 39 I HN 0.079 nan 8.210 nan 0.000 0.424 40 F N 5.077 125.011 119.950 -0.027 0.000 2.613 40 F HA 0.609 5.096 4.527 -0.067 0.000 0.310 40 F C -1.256 174.599 175.800 0.091 0.000 1.085 40 F CA -0.995 57.022 58.000 0.028 0.000 0.945 40 F CB 1.210 40.249 39.000 0.065 0.000 1.298 40 F HN 0.309 nan 8.300 nan 0.000 0.455 41 K N 2.025 122.579 120.400 0.258 0.000 2.143 41 K HA 0.572 4.852 4.320 -0.067 0.000 0.272 41 K C -2.200 174.633 176.600 0.388 0.000 1.001 41 K CA -0.524 55.883 56.287 0.199 0.000 0.915 41 K CB 1.220 33.788 32.500 0.113 0.000 1.047 41 K HN 0.804 nan 8.250 nan 0.000 0.458 42 F N 3.217 123.286 119.950 0.197 0.000 2.579 42 F HA 0.299 4.785 4.527 -0.068 0.000 0.325 42 F C -1.008 174.886 175.800 0.156 0.000 1.162 42 F CA -0.460 57.695 58.000 0.258 0.000 0.946 42 F CB 1.556 40.830 39.000 0.456 0.000 1.211 42 F HN 0.561 nan 8.300 nan 0.000 0.447 43 E N 4.050 124.201 120.200 -0.082 0.000 2.244 43 E HA 0.812 5.122 4.350 -0.067 0.000 0.266 43 E C -1.151 175.437 176.600 -0.020 0.000 0.914 43 E CA -1.208 55.199 56.400 0.012 0.000 0.794 43 E CB 2.254 31.942 29.700 -0.020 0.000 1.210 43 E HN 0.631 nan 8.360 nan 0.000 0.414 44 A N 2.583 125.451 122.820 0.080 0.000 2.485 44 A HA 0.584 4.864 4.320 -0.067 0.000 0.292 44 A C -2.194 175.421 177.584 0.052 0.000 1.147 44 A CA -1.502 50.584 52.037 0.082 0.000 0.750 44 A CB 0.728 19.814 19.000 0.143 0.000 1.331 44 A HN 0.373 nan 8.150 nan 0.000 0.419 45 P HA -0.231 nan 4.420 nan 0.000 0.211 45 P C 1.076 178.393 177.300 0.029 0.000 1.038 45 P CA 2.768 65.887 63.100 0.032 0.000 0.988 45 P CB 0.141 31.861 31.700 0.032 0.000 0.758 46 G N -2.769 106.049 108.800 0.029 0.000 4.098 46 G HA2 0.495 4.415 3.960 -0.067 0.000 0.300 46 G HA3 0.495 4.415 3.960 -0.067 0.000 0.300 46 G C 0.080 174.995 174.900 0.024 0.000 1.187 46 G CA 0.064 45.177 45.100 0.022 0.000 0.964 46 G HN 0.497 nan 8.290 nan 0.000 0.559 47 R N -0.679 119.844 120.500 0.038 0.000 2.725 47 R HA 0.865 5.165 4.340 -0.067 0.000 0.277 47 R C -1.615 174.722 176.300 0.061 0.000 0.987 47 R CA -0.476 55.650 56.100 0.044 0.000 0.901 47 R CB 1.839 32.171 30.300 0.053 0.000 1.207 47 R HN 0.395 nan 8.270 nan 0.000 0.463 48 V N 0.719 120.664 119.914 0.052 0.000 2.760 48 V HA 0.884 4.964 4.120 -0.067 0.000 0.309 48 V C -0.198 175.918 176.094 0.038 0.000 1.077 48 V CA -0.601 61.735 62.300 0.061 0.000 0.910 48 V CB 2.096 33.942 31.823 0.039 0.000 1.008 48 V HN 1.083 nan 8.190 nan 0.000 0.424 49 T N 3.695 118.279 114.554 0.050 0.000 2.868 49 T HA 0.672 4.982 4.350 -0.067 0.000 0.306 49 T C -1.351 173.274 174.700 -0.125 0.000 1.224 49 T CA -0.705 61.342 62.100 -0.088 0.000 1.012 49 T CB 1.811 70.552 68.868 -0.212 0.000 1.221 49 T HN 0.687 nan 8.240 nan 0.000 0.499 50 R N 1.967 122.300 120.500 -0.279 0.000 2.409 50 R HA 0.444 4.744 4.340 -0.067 0.000 0.313 50 R C -1.437 174.557 176.300 -0.510 0.000 0.953 50 R CA -0.586 55.335 56.100 -0.299 0.000 0.849 50 R CB 1.139 31.296 30.300 -0.238 0.000 1.171 50 R HN 0.509 nan 8.270 nan 0.000 0.458 51 Y N 3.525 123.437 120.300 -0.646 0.000 2.365 51 Y HA 0.232 4.744 4.550 -0.064 0.000 0.340 51 Y C 0.284 175.818 175.900 -0.609 0.000 1.016 51 Y CA -0.275 57.378 58.100 -0.744 0.000 1.196 51 Y CB 0.746 38.508 38.460 -1.164 0.000 1.167 51 Y HN 0.273 nan 8.280 nan 0.000 0.509 52 L N 2.592 123.626 121.223 -0.314 0.000 2.325 52 L HA 0.390 4.689 4.340 -0.067 0.000 0.279 52 L C 0.583 177.365 176.870 -0.146 0.000 1.054 52 L CA -0.224 54.473 54.840 -0.238 0.000 0.804 52 L CB 1.588 43.483 42.059 -0.274 0.000 1.200 52 L HN 0.643 nan 8.230 nan 0.000 0.436 53 S N -0.589 115.067 115.700 -0.074 0.000 2.679 53 S HA 0.062 4.492 4.470 -0.067 0.000 0.258 53 S C 0.341 174.947 174.600 0.010 0.000 1.068 53 S CA -0.312 57.877 58.200 -0.019 0.000 1.115 53 S CB 0.739 63.965 63.200 0.043 0.000 1.078 53 S HN 0.776 nan 8.310 nan 0.000 0.603 54 S N 1.159 116.864 115.700 0.009 0.000 2.565 54 S HA 0.414 4.844 4.470 -0.067 0.000 0.290 54 S C 0.750 175.377 174.600 0.045 0.000 1.150 54 S CA -0.526 57.699 58.200 0.042 0.000 1.058 54 S CB 1.508 64.733 63.200 0.041 0.000 1.032 54 S HN 0.107 nan 8.310 nan 0.000 0.510 55 Q N 1.846 121.693 119.800 0.078 0.000 2.135 55 Q HA -0.201 4.099 4.340 -0.067 0.000 0.204 55 Q C 2.074 178.110 176.000 0.059 0.000 0.981 55 Q CA 1.665 57.520 55.803 0.086 0.000 0.856 55 Q CB -0.331 28.463 28.738 0.094 0.000 0.902 55 Q HN 0.915 nan 8.270 nan 0.000 0.425 56 R N -0.208 120.319 120.500 0.045 0.000 2.091 56 R HA -0.123 4.177 4.340 -0.067 0.000 0.238 56 R C 2.443 178.760 176.300 0.030 0.000 1.136 56 R CA 1.481 57.605 56.100 0.041 0.000 0.959 56 R CB -0.178 30.147 30.300 0.042 0.000 0.856 56 R HN 0.322 nan 8.270 nan 0.000 0.437 57 L N -0.078 121.152 121.223 0.011 0.000 2.162 57 L HA -0.021 4.279 4.340 -0.067 0.000 0.205 57 L C 2.339 179.156 176.870 -0.087 0.000 1.086 57 L CA 0.579 55.405 54.840 -0.023 0.000 0.778 57 L CB -0.154 41.883 42.059 -0.036 0.000 0.928 57 L HN 0.218 nan 8.230 nan 0.000 0.446 58 I N 0.698 121.217 120.570 -0.086 0.000 2.394 58 I HA -0.286 3.844 4.170 -0.067 0.000 0.251 58 I C 2.634 178.673 176.117 -0.129 0.000 1.136 58 I CA 1.197 62.418 61.300 -0.130 0.000 1.425 58 I CB -0.230 37.717 38.000 -0.088 0.000 1.079 58 I HN 0.329 nan 8.210 nan 0.000 0.425 59 K N 1.194 121.565 120.400 -0.047 0.000 2.147 59 K HA -0.179 4.100 4.320 -0.067 0.000 0.205 59 K C 1.579 178.115 176.600 -0.106 0.000 1.049 59 K CA 1.470 57.721 56.287 -0.059 0.000 0.936 59 K CB -0.303 32.289 32.500 0.154 0.000 0.722 59 K HN 0.365 nan 8.250 nan 0.000 0.446 60 E N 0.881 121.053 120.200 -0.047 0.000 2.107 60 E HA -0.092 4.218 4.350 -0.067 0.000 0.191 60 E C 2.161 178.742 176.600 -0.032 0.000 0.982 60 E CA 0.855 57.263 56.400 0.013 0.000 0.809 60 E CB -0.118 29.618 29.700 0.060 0.000 0.756 60 E HN 0.516 nan 8.360 nan 0.000 0.459 61 A N 0.679 123.337 122.820 -0.271 0.000 2.024 61 A HA -0.177 4.103 4.320 -0.067 0.000 0.220 61 A C 2.142 179.569 177.584 -0.261 0.000 1.164 61 A CA 0.950 52.642 52.037 -0.574 0.000 0.643 61 A CB -0.562 18.087 19.000 -0.586 0.000 0.806 61 A HN 0.340 nan 8.150 nan 0.000 0.451 62 C N 0.451 119.623 119.300 -0.214 0.000 2.626 62 C HA 0.112 4.532 4.460 -0.067 0.000 0.266 62 C C 0.750 175.692 174.990 -0.080 0.000 1.317 62 C CA -0.568 58.329 59.018 -0.202 0.000 1.716 62 C CB -1.500 25.877 27.740 -0.606 0.000 1.819 62 C HN 0.533 nan 8.230 nan 0.000 0.578 63 D N 1.483 121.905 120.400 0.036 0.000 2.344 63 D HA 0.030 4.630 4.640 -0.067 0.000 0.253 63 D C 0.946 177.299 176.300 0.089 0.000 1.255 63 D CA 0.268 54.320 54.000 0.088 0.000 0.894 63 D CB 0.432 41.301 40.800 0.115 0.000 1.067 63 D HN 0.461 nan 8.370 nan 0.000 0.492 64 E N 1.286 121.513 120.200 0.046 0.000 2.478 64 E HA -0.108 4.202 4.350 -0.067 0.000 0.198 64 E C 1.617 178.192 176.600 -0.042 0.000 1.046 64 E CA 0.433 56.836 56.400 0.005 0.000 0.870 64 E CB 0.213 29.920 29.700 0.012 0.000 0.818 64 E HN 0.498 nan 8.360 nan 0.000 0.527 65 S N 0.238 115.912 115.700 -0.044 0.000 2.470 65 S HA 0.025 4.455 4.470 -0.067 0.000 0.225 65 S C 1.800 176.303 174.600 -0.162 0.000 1.006 65 S CA 0.136 58.289 58.200 -0.079 0.000 0.934 65 S CB 0.171 63.341 63.200 -0.050 0.000 0.778 65 S HN 0.149 nan 8.310 nan 0.000 0.517 66 R N -0.730 119.635 120.500 -0.225 0.000 2.221 66 R HA 0.423 4.722 4.340 -0.067 0.000 0.195 66 R C -0.768 175.020 176.300 -0.854 0.000 0.956 66 R CA 0.364 56.149 56.100 -0.526 0.000 1.064 66 R CB 0.347 30.326 30.300 -0.536 0.000 1.049 66 R HN 0.384 nan 8.270 nan 0.000 0.534 67 F N -0.251 119.585 119.950 -0.191 0.000 2.601 67 F HA 0.345 4.833 4.527 -0.065 0.000 0.309 67 F C -0.504 175.095 175.800 -0.335 0.000 1.089 67 F CA -1.365 56.462 58.000 -0.288 0.000 0.940 67 F CB 1.955 40.831 39.000 -0.207 0.000 1.273 67 F HN -0.249 nan 8.300 nan 0.000 0.450 68 D N 0.863 121.029 120.400 -0.391 0.000 2.493 68 D HA 0.279 4.878 4.640 -0.067 0.000 0.239 68 D C -1.157 175.044 176.300 -0.165 0.000 1.049 68 D CA -0.851 52.956 54.000 -0.321 0.000 1.008 68 D CB 1.955 42.505 40.800 -0.417 0.000 1.398 68 D HN 0.506 nan 8.370 nan 0.000 0.513 69 K N 1.372 121.758 120.400 -0.023 0.000 2.448 69 K HA 0.125 4.405 4.320 -0.067 0.000 0.278 69 K C -0.445 176.294 176.600 0.232 0.000 1.009 69 K CA -0.217 56.099 56.287 0.048 0.000 0.995 69 K CB 0.326 32.785 32.500 -0.069 0.000 0.917 69 K HN 0.340 nan 8.250 nan 0.000 0.481 70 N N 3.706 122.518 118.700 0.188 0.000 2.456 70 N HA 0.216 4.916 4.740 -0.067 0.000 0.296 70 N C -1.219 174.170 175.510 -0.203 0.000 1.102 70 N CA -0.625 52.542 53.050 0.196 0.000 0.924 70 N CB 0.817 39.433 38.487 0.214 0.000 1.186 70 N HN 0.528 nan 8.380 nan 0.000 0.492 71 L N 2.685 123.571 121.223 -0.561 0.000 2.334 71 L HA 0.259 4.558 4.340 -0.067 0.000 0.286 71 L C 0.817 177.477 176.870 -0.351 0.000 1.108 71 L CA -0.634 53.820 54.840 -0.644 0.000 0.875 71 L CB -0.037 41.402 42.059 -1.033 0.000 1.246 71 L HN 0.651 nan 8.230 nan 0.000 0.439 72 S N 1.382 116.921 115.700 -0.267 0.000 2.598 72 S HA -0.057 4.373 4.470 -0.067 0.000 0.256 72 S C 0.909 175.374 174.600 -0.226 0.000 1.350 72 S CA -0.259 57.825 58.200 -0.193 0.000 0.984 72 S CB 1.054 64.159 63.200 -0.159 0.000 0.930 72 S HN 0.626 nan 8.310 nan 0.000 0.577 73 Q N 0.928 120.608 119.800 -0.200 0.000 2.124 73 Q HA 0.002 4.302 4.340 -0.067 0.000 0.202 73 Q C 2.229 178.034 176.000 -0.325 0.000 0.977 73 Q CA 2.164 57.779 55.803 -0.313 0.000 0.850 73 Q CB -1.145 27.445 28.738 -0.246 0.000 0.901 73 Q HN 0.900 nan 8.270 nan 0.000 0.429 74 A N 0.019 122.765 122.820 -0.123 0.000 1.902 74 A HA -0.138 4.141 4.320 -0.067 0.000 0.217 74 A C 2.063 179.611 177.584 -0.059 0.000 1.181 74 A CA 1.449 53.488 52.037 0.004 0.000 0.623 74 A CB -0.721 18.302 19.000 0.038 0.000 0.818 74 A HN 0.455 nan 8.150 nan 0.000 0.443 75 L N -0.909 120.199 121.223 -0.192 0.000 2.156 75 L HA -0.137 4.162 4.340 -0.067 0.000 0.208 75 L C 2.420 179.128 176.870 -0.270 0.000 1.095 75 L CA 1.273 55.945 54.840 -0.280 0.000 0.770 75 L CB -0.358 41.435 42.059 -0.443 0.000 0.914 75 L HN 0.358 nan 8.230 nan 0.000 0.439 76 K N -0.548 119.674 120.400 -0.298 0.000 2.211 76 K HA -0.100 4.180 4.320 -0.067 0.000 0.203 76 K C 1.967 178.468 176.600 -0.165 0.000 1.050 76 K CA 1.103 57.221 56.287 -0.283 0.000 0.945 76 K CB -0.061 32.234 32.500 -0.342 0.000 0.732 76 K HN 0.121 nan 8.250 nan 0.000 0.451 77 F N 0.481 120.378 119.950 -0.088 0.000 2.234 77 F HA -0.087 4.399 4.527 -0.068 0.000 0.296 77 F C 2.201 177.962 175.800 -0.064 0.000 1.089 77 F CA 0.387 58.366 58.000 -0.035 0.000 1.343 77 F CB -0.732 38.261 39.000 -0.013 0.000 1.040 77 F HN -0.282 nan 8.300 nan 0.000 0.498 78 V N 0.044 119.959 119.914 0.002 0.000 2.759 78 V HA -0.227 3.853 4.120 -0.067 0.000 0.256 78 V C 2.458 178.178 176.094 -0.624 0.000 1.080 78 V CA 1.476 63.538 62.300 -0.397 0.000 1.101 78 V CB -0.725 31.022 31.823 -0.127 0.000 0.698 78 V HN 0.204 nan 8.190 nan 0.000 0.477 79 R N 0.391 120.697 120.500 -0.324 0.000 2.152 79 R HA -0.171 4.129 4.340 -0.067 0.000 0.232 79 R C 1.840 177.986 176.300 -0.257 0.000 1.117 79 R CA 1.533 57.451 56.100 -0.304 0.000 0.981 79 R CB -0.295 29.864 30.300 -0.234 0.000 0.870 79 R HN 0.455 nan 8.270 nan 0.000 0.451 80 D N -0.303 120.029 120.400 -0.114 0.000 2.221 80 D HA -0.187 4.412 4.640 -0.067 0.000 0.204 80 D C 1.259 177.582 176.300 0.038 0.000 0.982 80 D CA 1.502 55.534 54.000 0.054 0.000 0.857 80 D CB -0.007 40.997 40.800 0.341 0.000 0.934 80 D HN 0.521 nan 8.370 nan 0.000 0.475 81 F N -2.217 117.750 119.950 0.029 0.000 2.740 81 F HA 0.552 5.038 4.527 -0.068 0.000 0.304 81 F C 1.781 177.634 175.800 0.088 0.000 1.098 81 F CA -0.242 57.770 58.000 0.020 0.000 1.258 81 F CB -0.194 38.763 39.000 -0.072 0.000 1.061 81 F HN -0.121 nan 8.300 nan 0.000 0.598 82 A N 1.005 123.644 122.820 -0.301 0.000 2.238 82 A HA 0.557 4.836 4.320 -0.067 0.000 0.210 82 A C 1.887 179.218 177.584 -0.421 0.000 1.179 82 A CA 0.600 52.552 52.037 -0.141 0.000 0.827 82 A CB -1.312 17.606 19.000 -0.137 0.000 0.856 82 A HN 0.728 nan 8.150 nan 0.000 0.488 83 G N 1.311 109.646 108.800 -0.776 0.000 2.627 83 G HA2 -0.386 3.534 3.960 -0.067 0.000 0.312 83 G HA3 -0.386 3.534 3.960 -0.067 0.000 0.312 83 G C 0.167 174.702 174.900 -0.608 0.000 1.299 83 G CA 0.586 44.970 45.100 -1.194 0.000 0.989 83 G HN 0.957 nan 8.290 nan 0.000 0.547 84 D N 1.427 121.530 120.400 -0.494 0.000 2.889 84 D HA 0.473 5.073 4.640 -0.067 0.000 0.243 84 D C 0.998 177.292 176.300 -0.011 0.000 1.270 84 D CA 0.689 54.604 54.000 -0.142 0.000 0.838 84 D CB -0.353 40.431 40.800 -0.027 0.000 1.040 84 D HN 0.786 nan 8.370 nan 0.000 0.480 85 G N -0.209 108.577 108.800 -0.024 0.000 2.621 85 G HA2 0.283 4.203 3.960 -0.067 0.000 0.271 85 G HA3 0.283 4.203 3.960 -0.067 0.000 0.271 85 G C 1.076 176.053 174.900 0.129 0.000 1.236 85 G CA -0.780 44.359 45.100 0.065 0.000 0.958 85 G HN 0.249 nan 8.290 nan 0.000 0.512 86 L N -0.913 120.417 121.223 0.178 0.000 2.042 86 L HA -0.116 4.184 4.340 -0.067 0.000 0.210 86 L C 2.495 179.590 176.870 0.375 0.000 1.076 86 L CA 1.258 56.291 54.840 0.321 0.000 0.749 86 L CB -0.350 41.876 42.059 0.278 0.000 0.893 86 L HN 0.526 nan 8.230 nan 0.000 0.432 87 F N 0.741 120.748 119.950 0.094 0.000 2.325 87 F HA -0.113 4.373 4.527 -0.068 0.000 0.299 87 F C 2.118 177.881 175.800 -0.062 0.000 1.090 87 F CA 1.448 59.467 58.000 0.031 0.000 1.392 87 F CB -0.103 38.911 39.000 0.024 0.000 1.053 87 F HN 0.052 nan 8.300 nan 0.000 0.521 88 T N -2.448 112.091 114.554 -0.026 0.000 3.266 88 T HA 0.356 4.666 4.350 -0.067 0.000 0.278 88 T C 0.284 174.813 174.700 -0.285 0.000 1.010 88 T CA -0.282 61.665 62.100 -0.255 0.000 0.909 88 T CB -0.320 68.412 68.868 -0.226 0.000 1.122 88 T HN -0.026 nan 8.240 nan 0.000 0.536 89 S N 0.912 116.505 115.700 -0.178 0.000 2.549 89 S HA 0.567 4.997 4.470 -0.067 0.000 0.297 89 S C -0.699 173.748 174.600 -0.255 0.000 1.115 89 S CA -0.978 57.136 58.200 -0.144 0.000 1.059 89 S CB 0.730 64.016 63.200 0.143 0.000 1.046 89 S HN 0.533 nan 8.310 nan 0.000 0.506 90 W N 1.321 122.512 121.300 -0.181 0.000 2.158 90 W HA 0.143 4.763 4.660 -0.066 0.000 0.339 90 W C 1.687 178.035 176.519 -0.285 0.000 1.294 90 W CA -0.191 56.989 57.345 -0.274 0.000 1.231 90 W CB -0.003 29.119 29.460 -0.563 0.000 1.143 90 W HN 0.634 nan 8.180 nan 0.000 0.571 91 T N 0.899 115.430 114.554 -0.038 0.000 2.881 91 T HA -0.247 4.063 4.350 -0.067 0.000 0.270 91 T C 1.413 176.189 174.700 0.127 0.000 1.068 91 T CA 1.706 63.615 62.100 -0.318 0.000 1.131 91 T CB -0.345 68.315 68.868 -0.346 0.000 0.871 91 T HN 0.470 nan 8.240 nan 0.000 0.479 92 H N 0.709 119.843 119.070 0.107 0.000 2.547 92 H HA 0.309 4.824 4.556 -0.067 0.000 0.266 92 H C 0.477 175.899 175.328 0.156 0.000 0.988 92 H CA -0.090 56.028 56.048 0.116 0.000 1.147 92 H CB -0.487 29.303 29.762 0.046 0.000 1.365 92 H HN 0.390 nan 8.280 nan 0.000 0.589 93 E N 2.143 122.379 120.200 0.059 0.000 2.344 93 E HA 0.002 4.312 4.350 -0.067 0.000 0.270 93 E C 1.166 177.880 176.600 0.189 0.000 1.021 93 E CA -0.244 56.219 56.400 0.104 0.000 0.887 93 E CB 1.576 31.350 29.700 0.124 0.000 0.997 93 E HN 0.289 nan 8.360 nan 0.000 0.429 94 K N 3.818 124.301 120.400 0.139 0.000 2.059 94 K HA -0.291 3.989 4.320 -0.067 0.000 0.212 94 K C 1.013 177.693 176.600 0.133 0.000 1.050 94 K CA 1.992 58.358 56.287 0.131 0.000 0.927 94 K CB -0.040 32.515 32.500 0.091 0.000 0.714 94 K HN 0.489 nan 8.250 nan 0.000 0.447 95 N N -0.708 118.067 118.700 0.124 0.000 2.453 95 N HA -0.162 4.538 4.740 -0.067 0.000 0.183 95 N C 1.320 176.899 175.510 0.115 0.000 1.041 95 N CA 0.776 53.887 53.050 0.103 0.000 0.900 95 N CB -0.097 38.447 38.487 0.095 0.000 0.961 95 N HN 0.384 nan 8.380 nan 0.000 0.443 96 W N 2.218 123.558 121.300 0.067 0.000 2.408 96 W HA -0.044 4.575 4.660 -0.067 0.000 0.311 96 W C 2.164 178.752 176.519 0.115 0.000 1.190 96 W CA 1.082 58.473 57.345 0.076 0.000 1.321 96 W CB -0.096 29.395 29.460 0.052 0.000 1.143 96 W HN -0.257 nan 8.180 nan 0.000 0.501 97 K N 1.185 121.645 120.400 0.100 0.000 2.063 97 K HA -0.168 4.112 4.320 -0.067 0.000 0.208 97 K C 1.891 178.415 176.600 -0.127 0.000 1.048 97 K CA 1.846 58.075 56.287 -0.096 0.000 0.928 97 K CB -0.668 31.935 32.500 0.172 0.000 0.713 97 K HN 0.233 nan 8.250 nan 0.000 0.442 98 K N -0.233 120.144 120.400 -0.038 0.000 1.991 98 K HA -0.134 4.146 4.320 -0.067 0.000 0.212 98 K C 2.131 178.688 176.600 -0.071 0.000 1.049 98 K CA 1.644 57.915 56.287 -0.027 0.000 0.932 98 K CB -0.280 32.227 32.500 0.011 0.000 0.717 98 K HN 0.148 nan 8.250 nan 0.000 0.441 99 A N 0.917 123.678 122.820 -0.098 0.000 1.933 99 A HA -0.228 4.052 4.320 -0.067 0.000 0.218 99 A C 1.981 179.479 177.584 -0.142 0.000 1.175 99 A CA 1.938 53.926 52.037 -0.082 0.000 0.628 99 A CB -0.801 18.170 19.000 -0.048 0.000 0.814 99 A HN 0.478 nan 8.150 nan 0.000 0.444 100 H N 0.429 119.223 119.070 -0.460 0.000 2.321 100 H HA -0.118 4.398 4.556 -0.067 0.000 0.300 100 H C 1.989 177.170 175.328 -0.245 0.000 1.087 100 H CA 2.193 57.941 56.048 -0.501 0.000 1.319 100 H CB -0.121 28.928 29.762 -1.188 0.000 1.379 100 H HN 0.404 nan 8.280 nan 0.000 0.501 101 N N 0.202 118.769 118.700 -0.222 0.000 2.120 101 N HA -0.125 4.575 4.740 -0.067 0.000 0.188 101 N C 2.111 177.545 175.510 -0.127 0.000 1.024 101 N CA 1.574 54.538 53.050 -0.142 0.000 0.852 101 N CB -0.239 38.234 38.487 -0.024 0.000 1.003 101 N HN 0.456 nan 8.380 nan 0.000 0.424 102 I N 0.409 120.928 120.570 -0.085 0.000 2.202 102 I HA -0.174 3.956 4.170 -0.067 0.000 0.242 102 I C 1.836 177.934 176.117 -0.032 0.000 1.091 102 I CA 0.862 62.140 61.300 -0.036 0.000 1.368 102 I CB -0.070 37.931 38.000 0.001 0.000 1.058 102 I HN 0.038 nan 8.210 nan 0.000 0.410 103 L N -0.240 120.970 121.223 -0.021 0.000 2.418 103 L HA -0.059 4.241 4.340 -0.067 0.000 0.218 103 L C 2.352 179.265 176.870 0.073 0.000 1.125 103 L CA 0.273 55.161 54.840 0.080 0.000 0.835 103 L CB -0.173 42.037 42.059 0.252 0.000 0.953 103 L HN 0.280 nan 8.230 nan 0.000 0.454 104 L N 1.014 122.181 121.223 -0.094 0.000 1.997 104 L HA -0.193 4.107 4.340 -0.067 0.000 0.216 104 L C -0.087 176.781 176.870 -0.003 0.000 1.074 104 L CA 2.009 56.787 54.840 -0.103 0.000 0.763 104 L CB -1.319 40.578 42.059 -0.269 0.000 0.890 104 L HN 0.255 nan 8.230 nan 0.000 0.434 105 P HA -0.088 nan 4.420 nan 0.000 0.220 105 P C 1.347 178.590 177.300 -0.094 0.000 1.148 105 P CA 1.180 64.248 63.100 -0.053 0.000 0.803 105 P CB 0.020 31.682 31.700 -0.064 0.000 0.782 106 S N -1.508 114.097 115.700 -0.158 0.000 2.607 106 S HA 0.094 4.524 4.470 -0.067 0.000 0.224 106 S C 0.800 175.260 174.600 -0.234 0.000 0.969 106 S CA 0.411 58.412 58.200 -0.332 0.000 0.927 106 S CB -0.741 62.114 63.200 -0.575 0.000 0.772 106 S HN 0.116 nan 8.310 nan 0.000 0.533 107 F N 1.475 121.416 119.950 -0.015 0.000 2.688 107 F HA 0.256 4.743 4.527 -0.067 0.000 0.310 107 F C 1.260 177.090 175.800 0.051 0.000 1.098 107 F CA -0.610 57.417 58.000 0.045 0.000 1.228 107 F CB 0.132 39.106 39.000 -0.043 0.000 1.042 107 F HN 0.035 nan 8.300 nan 0.000 0.557 108 S N -0.542 115.246 115.700 0.145 0.000 2.589 108 S HA 0.024 4.454 4.470 -0.067 0.000 0.265 108 S C 1.368 176.023 174.600 0.091 0.000 1.342 108 S CA -0.387 57.869 58.200 0.092 0.000 1.005 108 S CB 1.059 64.279 63.200 0.033 0.000 0.909 108 S HN 0.273 nan 8.310 nan 0.000 0.555 109 Q N 0.646 120.497 119.800 0.084 0.000 2.096 109 Q HA -0.175 4.125 4.340 -0.067 0.000 0.204 109 Q C 2.117 178.151 176.000 0.058 0.000 0.982 109 Q CA 2.049 57.913 55.803 0.102 0.000 0.850 109 Q CB -0.530 28.274 28.738 0.111 0.000 0.901 109 Q HN 0.771 nan 8.270 nan 0.000 0.422 110 Q N -0.399 119.401 119.800 -0.000 0.000 2.135 110 Q HA -0.123 4.177 4.340 -0.067 0.000 0.204 110 Q C 1.970 177.858 176.000 -0.186 0.000 0.981 110 Q CA 1.639 57.385 55.803 -0.094 0.000 0.856 110 Q CB -0.632 28.058 28.738 -0.078 0.000 0.902 110 Q HN 0.541 nan 8.270 nan 0.000 0.425 111 A N 0.430 123.162 122.820 -0.147 0.000 2.121 111 A HA -0.101 4.179 4.320 -0.067 0.000 0.218 111 A C 1.956 179.327 177.584 -0.355 0.000 1.154 111 A CA 0.873 52.755 52.037 -0.260 0.000 0.679 111 A CB -0.285 18.613 19.000 -0.170 0.000 0.795 111 A HN 0.200 nan 8.150 nan 0.000 0.458 112 M N -0.112 119.398 119.600 -0.150 0.000 2.358 112 M HA -0.103 4.336 4.480 -0.067 0.000 0.264 112 M C 1.631 177.763 176.300 -0.281 0.000 1.064 112 M CA 1.281 56.512 55.300 -0.114 0.000 1.093 112 M CB -1.093 31.447 32.600 -0.101 0.000 1.401 112 M HN 0.418 nan 8.290 nan 0.000 0.440 113 K N -0.062 120.023 120.400 -0.525 0.000 2.147 113 K HA -0.076 4.204 4.320 -0.067 0.000 0.205 113 K C 2.092 178.489 176.600 -0.338 0.000 1.049 113 K CA 1.346 57.241 56.287 -0.653 0.000 0.936 113 K CB -0.507 31.521 32.500 -0.788 0.000 0.722 113 K HN 0.473 nan 8.250 nan 0.000 0.446 114 G N -0.240 108.316 108.800 -0.406 0.000 2.511 114 G HA2 -0.171 3.749 3.960 -0.067 0.000 0.217 114 G HA3 -0.171 3.749 3.960 -0.067 0.000 0.217 114 G C 0.845 175.567 174.900 -0.298 0.000 1.133 114 G CA 0.402 45.281 45.100 -0.369 0.000 0.792 114 G HN 0.228 nan 8.290 nan 0.000 0.539 115 Y N -1.045 119.246 120.300 -0.014 0.000 2.510 115 Y HA 0.178 4.688 4.550 -0.067 0.000 0.273 115 Y C 2.246 178.154 175.900 0.013 0.000 1.119 115 Y CA -0.359 57.741 58.100 0.001 0.000 1.286 115 Y CB -0.720 37.729 38.460 -0.018 0.000 1.061 115 Y HN 0.366 nan 8.280 nan 0.000 0.542 116 H N 0.740 119.844 119.070 0.057 0.000 2.319 116 H HA -0.219 4.297 4.556 -0.067 0.000 0.297 116 H C 2.275 177.671 175.328 0.114 0.000 1.097 116 H CA 2.089 58.221 56.048 0.140 0.000 1.285 116 H CB -0.089 29.799 29.762 0.210 0.000 1.368 116 H HN 0.239 nan 8.280 nan 0.000 0.495 117 A N 0.395 123.271 122.820 0.094 0.000 1.940 117 A HA -0.174 4.106 4.320 -0.067 0.000 0.219 117 A C 2.313 179.885 177.584 -0.020 0.000 1.176 117 A CA 1.864 53.914 52.037 0.022 0.000 0.631 117 A CB -0.422 18.615 19.000 0.061 0.000 0.814 117 A HN 0.455 nan 8.150 nan 0.000 0.446 118 M N -1.014 118.598 119.600 0.021 0.000 2.254 118 M HA 0.017 4.457 4.480 -0.067 0.000 0.265 118 M C 2.205 178.506 176.300 0.002 0.000 1.066 118 M CA 1.120 56.434 55.300 0.023 0.000 1.123 118 M CB -1.117 31.520 32.600 0.062 0.000 1.388 118 M HN 0.469 nan 8.290 nan 0.000 0.425 119 M N -0.750 118.835 119.600 -0.026 0.000 2.117 119 M HA -0.166 4.274 4.480 -0.067 0.000 0.262 119 M C 2.204 178.442 176.300 -0.102 0.000 1.065 119 M CA 1.249 56.513 55.300 -0.059 0.000 1.114 119 M CB -0.671 31.879 32.600 -0.084 0.000 1.361 119 M HN 0.028 nan 8.290 nan 0.000 0.408 120 V N 0.833 120.628 119.914 -0.198 0.000 2.407 120 V HA -0.281 3.799 4.120 -0.067 0.000 0.248 120 V C 2.221 178.268 176.094 -0.078 0.000 1.055 120 V CA 2.048 64.246 62.300 -0.170 0.000 1.049 120 V CB -0.748 30.945 31.823 -0.217 0.000 0.662 120 V HN 0.523 nan 8.190 nan 0.000 0.455 121 D N 0.462 120.833 120.400 -0.049 0.000 2.106 121 D HA -0.196 4.404 4.640 -0.067 0.000 0.191 121 D C 2.010 178.310 176.300 -0.000 0.000 0.997 121 D CA 1.754 55.743 54.000 -0.017 0.000 0.834 121 D CB -0.036 40.763 40.800 -0.003 0.000 0.956 121 D HN 0.325 nan 8.370 nan 0.000 0.448 122 I N 1.282 121.869 120.570 0.028 0.000 2.394 122 I HA -0.119 4.011 4.170 -0.067 0.000 0.251 122 I C 2.676 178.807 176.117 0.022 0.000 1.136 122 I CA 0.725 62.075 61.300 0.083 0.000 1.425 122 I CB -1.695 36.390 38.000 0.142 0.000 1.079 122 I HN -0.010 nan 8.210 nan 0.000 0.425 123 A N 0.857 123.659 122.820 -0.029 0.000 1.898 123 A HA -0.109 4.170 4.320 -0.067 0.000 0.216 123 A C 2.556 180.052 177.584 -0.147 0.000 1.181 123 A CA 1.518 53.508 52.037 -0.079 0.000 0.620 123 A CB -0.911 18.050 19.000 -0.065 0.000 0.819 123 A HN 0.227 nan 8.150 nan 0.000 0.442 124 V N 0.179 120.020 119.914 -0.121 0.000 2.407 124 V HA -0.314 3.766 4.120 -0.067 0.000 0.248 124 V C 2.614 178.583 176.094 -0.210 0.000 1.055 124 V CA 2.224 64.436 62.300 -0.147 0.000 1.049 124 V CB -0.876 30.889 31.823 -0.097 0.000 0.662 124 V HN 0.651 nan 8.190 nan 0.000 0.455 125 Q N -0.744 118.933 119.800 -0.204 0.000 2.124 125 Q HA -0.168 4.132 4.340 -0.067 0.000 0.202 125 Q C 2.328 177.902 176.000 -0.709 0.000 0.977 125 Q CA 1.323 56.933 55.803 -0.322 0.000 0.850 125 Q CB -0.263 28.398 28.738 -0.128 0.000 0.901 125 Q HN 0.489 nan 8.270 nan 0.000 0.429 126 L N 0.667 121.416 121.223 -0.790 0.000 2.027 126 L HA -0.126 4.174 4.340 -0.067 0.000 0.206 126 L C 2.133 178.482 176.870 -0.868 0.000 1.074 126 L CA 1.495 55.701 54.840 -1.056 0.000 0.745 126 L CB -0.637 40.995 42.059 -0.712 0.000 0.898 126 L HN 0.093 nan 8.230 nan 0.000 0.433 127 V N 0.443 120.046 119.914 -0.518 0.000 2.358 127 V HA -0.257 3.823 4.120 -0.067 0.000 0.246 127 V C 2.795 178.822 176.094 -0.112 0.000 1.047 127 V CA 1.481 63.641 62.300 -0.232 0.000 1.035 127 V CB -0.598 31.131 31.823 -0.156 0.000 0.658 127 V HN 0.497 nan 8.190 nan 0.000 0.452 128 Q N 0.160 119.835 119.800 -0.209 0.000 2.096 128 Q HA -0.269 4.031 4.340 -0.067 0.000 0.204 128 Q C 2.319 178.248 176.000 -0.119 0.000 0.982 128 Q CA 1.853 57.572 55.803 -0.140 0.000 0.850 128 Q CB -0.371 28.270 28.738 -0.161 0.000 0.901 128 Q HN 0.662 nan 8.270 nan 0.000 0.422 129 K N -0.080 120.175 120.400 -0.242 0.000 2.044 129 K HA -0.189 4.091 4.320 -0.067 0.000 0.210 129 K C 1.774 178.427 176.600 0.088 0.000 1.049 129 K CA 1.518 57.721 56.287 -0.140 0.000 0.927 129 K CB -0.091 32.248 32.500 -0.269 0.000 0.713 129 K HN 0.155 nan 8.250 nan 0.000 0.443 130 W N 1.798 122.999 121.300 -0.165 0.000 2.436 130 W HA -0.035 4.585 4.660 -0.065 0.000 0.284 130 W C 1.982 178.468 176.519 -0.056 0.000 1.225 130 W CA 0.352 57.560 57.345 -0.227 0.000 1.271 130 W CB -0.526 28.612 29.460 -0.537 0.000 1.114 130 W HN 0.193 nan 8.180 nan 0.000 0.559 131 E N 0.149 120.562 120.200 0.355 0.000 2.153 131 E HA -0.150 4.160 4.350 -0.067 0.000 0.194 131 E C 1.764 178.436 176.600 0.119 0.000 0.988 131 E CA 1.070 57.640 56.400 0.283 0.000 0.811 131 E CB -0.324 29.454 29.700 0.131 0.000 0.746 131 E HN 0.377 nan 8.360 nan 0.000 0.466 132 R N 0.153 120.693 120.500 0.067 0.000 2.317 132 R HA 0.203 4.503 4.340 -0.067 0.000 0.208 132 R C 0.594 176.896 176.300 0.004 0.000 0.914 132 R CA -0.171 55.940 56.100 0.019 0.000 1.060 132 R CB 0.143 30.439 30.300 -0.007 0.000 1.015 132 R HN 0.026 nan 8.270 nan 0.000 0.498 133 L N 1.747 122.970 121.223 0.000 0.000 2.426 133 L HA 0.069 4.369 4.340 -0.067 0.000 0.271 133 L C 0.528 177.371 176.870 -0.045 0.000 1.169 133 L CA -0.223 54.589 54.840 -0.046 0.000 0.836 133 L CB 0.284 42.277 42.059 -0.109 0.000 1.112 133 L HN 0.149 nan 8.230 nan 0.000 0.465 134 N N 1.123 119.792 118.700 -0.052 0.000 2.347 134 N HA 0.121 4.821 4.740 -0.067 0.000 0.253 134 N C 0.854 176.330 175.510 -0.057 0.000 1.274 134 N CA 0.210 53.234 53.050 -0.043 0.000 0.941 134 N CB 0.900 39.365 38.487 -0.036 0.000 1.200 134 N HN 0.727 nan 8.380 nan 0.000 0.514 135 A N 0.385 123.179 122.820 -0.045 0.000 1.940 135 A HA -0.180 4.100 4.320 -0.067 0.000 0.219 135 A C 1.532 179.082 177.584 -0.058 0.000 1.176 135 A CA 2.369 54.377 52.037 -0.049 0.000 0.631 135 A CB -1.349 17.631 19.000 -0.034 0.000 0.814 135 A HN 0.840 nan 8.150 nan 0.000 0.446 136 D N -0.130 120.242 120.400 -0.046 0.000 2.400 136 D HA 0.430 5.029 4.640 -0.067 0.000 0.243 136 D C 0.260 176.533 176.300 -0.044 0.000 1.184 136 D CA 0.434 54.411 54.000 -0.037 0.000 0.853 136 D CB -0.276 40.512 40.800 -0.020 0.000 0.944 136 D HN 0.728 nan 8.370 nan 0.000 0.501 137 E N -0.422 119.726 120.200 -0.085 0.000 2.359 137 E HA 0.542 4.851 4.350 -0.067 0.000 0.266 137 E C -0.245 176.254 176.600 -0.168 0.000 0.920 137 E CA -0.852 55.473 56.400 -0.125 0.000 0.788 137 E CB 1.972 31.577 29.700 -0.159 0.000 1.279 137 E HN 0.628 nan 8.360 nan 0.000 0.438 138 H N -0.164 118.766 119.070 -0.234 0.000 2.907 138 H HA 0.570 5.088 4.556 -0.064 0.000 0.361 138 H C -0.955 174.190 175.328 -0.306 0.000 1.194 138 H CA -0.989 54.862 56.048 -0.328 0.000 1.152 138 H CB 0.784 30.368 29.762 -0.296 0.000 1.867 138 H HN 0.351 nan 8.280 nan 0.000 0.561 139 I N 1.117 121.486 120.570 -0.336 0.000 2.412 139 I HA 0.127 4.257 4.170 -0.067 0.000 0.296 139 I C -0.060 175.936 176.117 -0.201 0.000 0.987 139 I CA -0.539 60.501 61.300 -0.434 0.000 1.180 139 I CB 1.778 39.270 38.000 -0.846 0.000 1.340 139 I HN 0.485 nan 8.210 nan 0.000 0.455 140 E N 5.160 125.282 120.200 -0.129 0.000 1.963 140 E HA 0.138 4.448 4.350 -0.067 0.000 0.274 140 E C 0.721 177.286 176.600 -0.058 0.000 1.061 140 E CA -0.294 56.069 56.400 -0.062 0.000 0.847 140 E CB 1.332 31.026 29.700 -0.008 0.000 1.083 140 E HN 0.447 nan 8.360 nan 0.000 0.402 141 V N 5.402 125.216 119.914 -0.166 0.000 2.220 141 V HA -0.213 3.867 4.120 -0.067 0.000 0.246 141 V C -0.765 175.363 176.094 0.055 0.000 1.049 141 V CA 1.839 64.092 62.300 -0.078 0.000 1.003 141 V CB -1.235 30.428 31.823 -0.266 0.000 0.634 141 V HN 0.614 nan 8.190 nan 0.000 0.444 142 P HA -0.124 nan 4.420 nan 0.000 0.218 142 P C 1.320 178.649 177.300 0.049 0.000 1.149 142 P CA 1.398 64.510 63.100 0.021 0.000 0.817 142 P CB 0.059 31.734 31.700 -0.042 0.000 0.785 143 E N 0.108 120.337 120.200 0.047 0.000 2.051 143 E HA -0.156 4.154 4.350 -0.067 0.000 0.192 143 E C 1.883 178.544 176.600 0.101 0.000 0.991 143 E CA 1.293 57.727 56.400 0.058 0.000 0.799 143 E CB -0.930 28.796 29.700 0.043 0.000 0.748 143 E HN 0.193 nan 8.360 nan 0.000 0.449 144 D N -0.674 119.836 120.400 0.183 0.000 2.178 144 D HA -0.078 4.522 4.640 -0.067 0.000 0.202 144 D C 1.686 178.146 176.300 0.266 0.000 0.974 144 D CA 0.759 54.945 54.000 0.309 0.000 0.841 144 D CB 0.018 41.119 40.800 0.503 0.000 0.953 144 D HN 0.103 nan 8.370 nan 0.000 0.478 145 M N 0.010 119.734 119.600 0.207 0.000 2.175 145 M HA -0.061 4.378 4.480 -0.067 0.000 0.264 145 M C 2.060 178.444 176.300 0.139 0.000 1.063 145 M CA 1.040 56.442 55.300 0.171 0.000 1.119 145 M CB -1.201 31.489 32.600 0.150 0.000 1.377 145 M HN -0.083 nan 8.290 nan 0.000 0.415 146 T N 0.283 114.903 114.554 0.109 0.000 2.867 146 T HA -0.062 4.248 4.350 -0.067 0.000 0.268 146 T C 2.010 176.743 174.700 0.056 0.000 1.057 146 T CA 0.946 63.112 62.100 0.111 0.000 1.136 146 T CB -0.095 68.840 68.868 0.112 0.000 0.874 146 T HN 0.357 nan 8.240 nan 0.000 0.466 147 R N 0.409 120.885 120.500 -0.040 0.000 2.083 147 R HA -0.049 4.251 4.340 -0.067 0.000 0.237 147 R C 2.462 178.631 176.300 -0.218 0.000 1.137 147 R CA 1.320 57.251 56.100 -0.281 0.000 0.951 147 R CB -0.660 29.210 30.300 -0.717 0.000 0.851 147 R HN 0.304 nan 8.270 nan 0.000 0.434 148 L N 0.851 122.091 121.223 0.027 0.000 1.994 148 L HA -0.192 4.108 4.340 -0.067 0.000 0.208 148 L C 2.494 179.466 176.870 0.170 0.000 1.071 148 L CA 2.402 57.365 54.840 0.205 0.000 0.745 148 L CB -0.675 41.543 42.059 0.264 0.000 0.892 148 L HN 0.302 nan 8.230 nan 0.000 0.431 149 T N -2.425 112.233 114.554 0.174 0.000 2.821 149 T HA -0.153 4.157 4.350 -0.067 0.000 0.267 149 T C 1.996 176.842 174.700 0.243 0.000 1.046 149 T CA 1.491 63.724 62.100 0.222 0.000 1.139 149 T CB -0.870 68.134 68.868 0.227 0.000 0.871 149 T HN 0.389 nan 8.240 nan 0.000 0.454 150 L N 1.015 122.357 121.223 0.199 0.000 2.012 150 L HA -0.096 4.204 4.340 -0.067 0.000 0.210 150 L C 2.655 179.721 176.870 0.326 0.000 1.073 150 L CA 1.816 56.767 54.840 0.184 0.000 0.748 150 L CB -0.623 41.430 42.059 -0.010 0.000 0.891 150 L HN 0.215 nan 8.230 nan 0.000 0.431 151 D N -0.974 119.576 120.400 0.251 0.000 2.144 151 D HA -0.135 4.465 4.640 -0.067 0.000 0.200 151 D C 2.196 178.621 176.300 0.208 0.000 0.978 151 D CA 1.434 55.593 54.000 0.265 0.000 0.833 151 D CB -0.196 40.696 40.800 0.153 0.000 0.961 151 D HN 0.212 nan 8.370 nan 0.000 0.470 152 T N 0.590 115.274 114.554 0.217 0.000 2.737 152 T HA -0.052 4.258 4.350 -0.067 0.000 0.265 152 T C 2.161 177.037 174.700 0.294 0.000 1.038 152 T CA 0.585 62.818 62.100 0.223 0.000 1.144 152 T CB -0.217 68.789 68.868 0.229 0.000 0.866 152 T HN 0.146 nan 8.240 nan 0.000 0.434 153 I N 1.255 122.024 120.570 0.332 0.000 2.286 153 I HA -0.096 4.034 4.170 -0.067 0.000 0.248 153 I C 2.852 179.144 176.117 0.292 0.000 1.115 153 I CA 1.152 62.622 61.300 0.284 0.000 1.392 153 I CB -0.658 37.485 38.000 0.238 0.000 1.065 153 I HN 0.313 nan 8.210 nan 0.000 0.418 154 G N 0.798 109.790 108.800 0.319 0.000 2.418 154 G HA2 -0.185 3.735 3.960 -0.067 0.000 0.217 154 G HA3 -0.185 3.735 3.960 -0.067 0.000 0.217 154 G C 1.715 176.523 174.900 -0.152 0.000 1.158 154 G CA 0.397 45.560 45.100 0.106 0.000 0.771 154 G HN 0.241 nan 8.290 nan 0.000 0.545 155 L N -0.073 121.104 121.223 -0.077 0.000 2.044 155 L HA -0.057 4.243 4.340 -0.067 0.000 0.205 155 L C 2.931 179.814 176.870 0.022 0.000 1.075 155 L CA 0.939 55.727 54.840 -0.086 0.000 0.747 155 L CB -0.261 41.780 42.059 -0.030 0.000 0.903 155 L HN 0.278 nan 8.230 nan 0.000 0.435 156 C N -0.624 118.743 119.300 0.111 0.000 2.446 156 C HA -0.005 4.414 4.460 -0.067 0.000 0.279 156 C C 2.677 177.709 174.990 0.069 0.000 1.366 156 C CA 0.607 59.699 59.018 0.124 0.000 1.763 156 C CB -1.339 26.514 27.740 0.189 0.000 1.929 156 C HN 0.688 nan 8.230 nan 0.000 0.509 157 G N 0.380 109.271 108.800 0.151 0.000 2.411 157 G HA2 0.065 3.985 3.960 -0.067 0.000 0.213 157 G HA3 0.065 3.985 3.960 -0.067 0.000 0.213 157 G C 0.809 175.940 174.900 0.384 0.000 1.166 157 G CA 1.003 46.261 45.100 0.262 0.000 0.802 157 G HN 0.596 nan 8.290 nan 0.000 0.533 158 F N -1.750 118.207 119.950 0.013 0.000 2.802 158 F HA 0.425 4.912 4.527 -0.068 0.000 0.346 158 F C 0.027 175.816 175.800 -0.018 0.000 1.229 158 F CA -1.750 56.243 58.000 -0.012 0.000 1.142 158 F CB -1.418 37.550 39.000 -0.054 0.000 1.146 158 F HN 0.172 nan 8.300 nan 0.000 0.510 159 N N 1.018 119.653 118.700 -0.108 0.000 2.721 159 N HA -0.315 4.385 4.740 -0.067 0.000 0.249 159 N C -1.071 174.246 175.510 -0.323 0.000 1.072 159 N CA 0.383 53.333 53.050 -0.167 0.000 0.710 159 N CB -0.748 37.694 38.487 -0.075 0.000 0.993 159 N HN 0.667 nan 8.380 nan 0.000 0.547 160 Y N 0.597 120.410 120.300 -0.812 0.000 2.377 160 Y HA 0.463 4.972 4.550 -0.067 0.000 0.339 160 Y C -0.065 175.321 175.900 -0.855 0.000 1.011 160 Y CA -0.771 56.754 58.100 -0.958 0.000 1.093 160 Y CB 0.947 38.410 38.460 -1.660 0.000 1.201 160 Y HN -0.030 nan 8.280 nan 0.000 0.455 161 R N 5.798 125.642 120.500 -1.094 0.000 2.207 161 R HA 0.205 4.505 4.340 -0.067 0.000 0.334 161 R C -0.209 175.666 176.300 -0.708 0.000 1.013 161 R CA -0.316 55.346 56.100 -0.730 0.000 0.858 161 R CB 0.480 30.513 30.300 -0.445 0.000 1.094 161 R HN 0.731 nan 8.270 nan 0.000 0.457 162 F N 1.078 120.884 119.950 -0.241 0.000 2.456 162 F HA -0.019 4.469 4.527 -0.066 0.000 0.298 162 F C 0.828 176.631 175.800 0.006 0.000 1.104 162 F CA 0.019 57.950 58.000 -0.115 0.000 1.435 162 F CB -0.071 38.887 39.000 -0.070 0.000 1.078 162 F HN 0.516 nan 8.300 nan 0.000 0.546 163 N N 0.188 118.978 118.700 0.149 0.000 2.738 163 N HA -0.197 4.503 4.740 -0.067 0.000 0.249 163 N C 0.980 176.641 175.510 0.252 0.000 1.047 163 N CA 0.842 54.030 53.050 0.230 0.000 0.707 163 N CB -1.451 37.095 38.487 0.099 0.000 0.937 163 N HN 0.161 nan 8.380 nan 0.000 0.545 164 S N -1.010 114.742 115.700 0.087 0.000 2.447 164 S HA 0.000 4.430 4.470 -0.067 0.000 0.233 164 S C 1.199 175.677 174.600 -0.204 0.000 1.006 164 S CA 0.529 58.671 58.200 -0.096 0.000 0.957 164 S CB -0.069 62.965 63.200 -0.276 0.000 0.773 164 S HN 0.421 nan 8.310 nan 0.000 0.507 165 F N -0.278 119.709 119.950 0.063 0.000 2.804 165 F HA 0.236 4.722 4.527 -0.068 0.000 0.303 165 F C 0.754 176.391 175.800 -0.271 0.000 1.154 165 F CA -0.153 57.783 58.000 -0.107 0.000 1.401 165 F CB -0.442 38.447 39.000 -0.185 0.000 1.106 165 F HN 0.216 nan 8.300 nan 0.000 0.568 166 Y N -0.363 120.018 120.300 0.134 0.000 2.507 166 Y HA 0.328 4.838 4.550 -0.066 0.000 0.254 166 Y C 0.420 176.357 175.900 0.062 0.000 1.171 166 Y CA -0.302 57.852 58.100 0.089 0.000 1.238 166 Y CB 0.200 38.698 38.460 0.063 0.000 1.148 166 Y HN -0.207 nan 8.280 nan 0.000 0.525 167 R N -0.916 119.667 120.500 0.138 0.000 2.707 167 R HA 0.252 4.552 4.340 -0.067 0.000 0.272 167 R C -0.322 176.011 176.300 0.054 0.000 1.011 167 R CA -0.668 55.490 56.100 0.096 0.000 0.893 167 R CB 1.511 31.866 30.300 0.092 0.000 1.233 167 R HN -0.025 nan 8.270 nan 0.000 0.464 168 D N 0.826 121.252 120.400 0.043 0.000 2.201 168 D HA -0.040 4.560 4.640 -0.067 0.000 0.209 168 D C -0.221 176.091 176.300 0.020 0.000 0.961 168 D CA 1.354 55.370 54.000 0.027 0.000 0.861 168 D CB 0.524 41.338 40.800 0.022 0.000 0.997 168 D HN 0.303 nan 8.370 nan 0.000 0.486 169 Q N 1.120 120.934 119.800 0.023 0.000 2.290 169 Q HA 0.338 4.638 4.340 -0.067 0.000 0.259 169 Q C -2.390 173.626 176.000 0.027 0.000 0.941 169 Q CA -1.661 54.152 55.803 0.016 0.000 0.912 169 Q CB 1.771 30.515 28.738 0.011 0.000 1.244 169 Q HN -0.039 nan 8.270 nan 0.000 0.441 170 P HA -0.054 nan 4.420 nan 0.000 0.271 170 P C -0.779 176.579 177.300 0.096 0.000 1.233 170 P CA -0.321 62.806 63.100 0.044 0.000 0.789 170 P CB 0.417 32.119 31.700 0.003 0.000 0.951 171 H N 2.729 121.834 119.070 0.058 0.000 3.092 171 H HA -0.055 4.461 4.556 -0.067 0.000 0.332 171 H C -1.204 174.185 175.328 0.102 0.000 1.029 171 H CA -0.389 55.737 56.048 0.130 0.000 1.376 171 H CB 0.242 30.168 29.762 0.272 0.000 1.329 171 H HN 0.333 nan 8.280 nan 0.000 0.598 172 P HA -0.231 nan 4.420 nan 0.000 0.216 172 P C 1.288 178.713 177.300 0.208 0.000 1.150 172 P CA 1.268 64.418 63.100 0.084 0.000 0.843 172 P CB -0.134 31.555 31.700 -0.018 0.000 0.787 173 F N 0.457 120.615 119.950 0.347 0.000 2.095 173 F HA -0.186 4.301 4.527 -0.067 0.000 0.298 173 F C 2.140 177.908 175.800 -0.054 0.000 1.104 173 F CA 1.485 59.574 58.000 0.149 0.000 1.232 173 F CB -0.887 38.242 39.000 0.216 0.000 0.987 173 F HN -0.255 nan 8.300 nan 0.000 0.475 174 I N -0.293 120.347 120.570 0.116 0.000 2.163 174 I HA -0.345 3.785 4.170 -0.067 0.000 0.243 174 I C 2.275 178.298 176.117 -0.156 0.000 1.085 174 I CA 1.844 63.061 61.300 -0.137 0.000 1.347 174 I CB -0.999 36.882 38.000 -0.200 0.000 1.044 174 I HN 0.177 nan 8.210 nan 0.000 0.408 175 T N 0.042 114.551 114.554 -0.075 0.000 2.684 175 T HA -0.168 4.142 4.350 -0.067 0.000 0.267 175 T C 2.134 176.745 174.700 -0.147 0.000 1.036 175 T CA 1.876 63.923 62.100 -0.088 0.000 1.148 175 T CB -0.185 68.655 68.868 -0.046 0.000 0.863 175 T HN 0.287 nan 8.240 nan 0.000 0.436 176 S N 0.899 116.481 115.700 -0.196 0.000 2.368 176 S HA -0.010 4.420 4.470 -0.067 0.000 0.225 176 S C 2.019 176.387 174.600 -0.387 0.000 1.030 176 S CA 1.080 59.120 58.200 -0.267 0.000 0.999 176 S CB -0.351 62.673 63.200 -0.293 0.000 0.844 176 S HN 0.442 nan 8.310 nan 0.000 0.459 177 M N 1.535 120.827 119.600 -0.513 0.000 2.099 177 M HA -0.095 4.345 4.480 -0.067 0.000 0.262 177 M C 2.215 178.308 176.300 -0.346 0.000 1.067 177 M CA 1.679 56.650 55.300 -0.547 0.000 1.124 177 M CB -0.256 31.986 32.600 -0.597 0.000 1.353 177 M HN 0.311 nan 8.290 nan 0.000 0.410 178 V N -1.036 118.739 119.914 -0.232 0.000 2.548 178 V HA -0.184 3.895 4.120 -0.067 0.000 0.249 178 V C 2.168 178.212 176.094 -0.084 0.000 1.055 178 V CA 2.040 64.277 62.300 -0.106 0.000 1.065 178 V CB -0.931 30.865 31.823 -0.044 0.000 0.681 178 V HN 0.591 nan 8.190 nan 0.000 0.462 179 R N 0.491 120.924 120.500 -0.113 0.000 2.081 179 R HA -0.016 4.284 4.340 -0.067 0.000 0.235 179 R C 2.373 178.642 176.300 -0.053 0.000 1.131 179 R CA 1.750 57.809 56.100 -0.069 0.000 0.960 179 R CB -0.728 29.530 30.300 -0.070 0.000 0.856 179 R HN 0.609 nan 8.270 nan 0.000 0.436 180 A N 0.752 123.475 122.820 -0.162 0.000 1.933 180 A HA -0.155 4.124 4.320 -0.067 0.000 0.218 180 A C 1.981 179.559 177.584 -0.011 0.000 1.175 180 A CA 1.116 53.064 52.037 -0.148 0.000 0.628 180 A CB -0.536 18.043 19.000 -0.702 0.000 0.814 180 A HN 0.353 nan 8.150 nan 0.000 0.444 181 L N 0.175 121.360 121.223 -0.064 0.000 2.056 181 L HA -0.133 4.166 4.340 -0.067 0.000 0.207 181 L C 2.003 178.970 176.870 0.162 0.000 1.078 181 L CA 2.251 57.205 54.840 0.189 0.000 0.749 181 L CB -0.697 41.468 42.059 0.178 0.000 0.901 181 L HN 0.479 nan 8.230 nan 0.000 0.433 182 D N -0.822 119.624 120.400 0.077 0.000 2.104 182 D HA -0.258 4.342 4.640 -0.067 0.000 0.194 182 D C 1.934 178.239 176.300 0.008 0.000 0.994 182 D CA 1.375 55.400 54.000 0.042 0.000 0.830 182 D CB 0.347 41.157 40.800 0.016 0.000 0.959 182 D HN 0.416 nan 8.370 nan 0.000 0.452 183 E N 0.732 120.931 120.200 -0.003 0.000 2.077 183 E HA -0.107 4.203 4.350 -0.067 0.000 0.193 183 E C 1.821 178.286 176.600 -0.225 0.000 0.989 183 E CA 1.622 57.949 56.400 -0.123 0.000 0.800 183 E CB -0.412 29.215 29.700 -0.123 0.000 0.746 183 E HN 0.217 nan 8.360 nan 0.000 0.452 184 A N 0.381 123.172 122.820 -0.049 0.000 1.930 184 A HA -0.130 4.149 4.320 -0.067 0.000 0.217 184 A C 2.173 179.746 177.584 -0.018 0.000 1.175 184 A CA 1.767 53.774 52.037 -0.050 0.000 0.627 184 A CB -0.434 18.757 19.000 0.319 0.000 0.815 184 A HN 0.294 nan 8.150 nan 0.000 0.443 185 M N 0.180 119.815 119.600 0.059 0.000 2.254 185 M HA -0.056 4.384 4.480 -0.067 0.000 0.265 185 M C 1.325 177.626 176.300 0.001 0.000 1.066 185 M CA 0.980 56.321 55.300 0.067 0.000 1.123 185 M CB -1.447 31.204 32.600 0.084 0.000 1.388 185 M HN 0.378 nan 8.290 nan 0.000 0.425 186 N N 0.770 119.435 118.700 -0.059 0.000 2.381 186 N HA -0.094 4.606 4.740 -0.067 0.000 0.182 186 N C 1.473 176.907 175.510 -0.127 0.000 1.025 186 N CA 0.852 53.855 53.050 -0.078 0.000 0.888 186 N CB -0.186 38.250 38.487 -0.086 0.000 0.965 186 N HN 0.428 nan 8.380 nan 0.000 0.438 187 K N -0.006 120.240 120.400 -0.256 0.000 2.211 187 K HA -0.034 4.245 4.320 -0.067 0.000 0.203 187 K C 0.500 177.052 176.600 -0.080 0.000 1.050 187 K CA 0.133 56.195 56.287 -0.374 0.000 0.945 187 K CB 0.029 31.882 32.500 -1.079 0.000 0.732 187 K HN -0.009 nan 8.250 nan 0.000 0.451 202 K N 1.991 122.401 120.400 0.017 0.000 2.063 202 K HA -0.008 4.272 4.320 -0.067 0.000 0.208 202 K C 2.067 178.739 176.600 0.120 0.000 1.048 202 K CA 1.240 57.576 56.287 0.081 0.000 0.928 202 K CB 0.053 32.581 32.500 0.046 0.000 0.713 202 K HN 0.116 nan 8.250 nan 0.000 0.442 203 R N 1.073 121.613 120.500 0.067 0.000 2.070 203 R HA -0.214 4.086 4.340 -0.067 0.000 0.233 203 R C 2.389 178.723 176.300 0.058 0.000 1.137 203 R CA 1.891 58.023 56.100 0.053 0.000 0.945 203 R CB -0.123 30.194 30.300 0.029 0.000 0.845 203 R HN 0.090 nan 8.270 nan 0.000 0.430 204 Q N -0.018 119.817 119.800 0.058 0.000 2.124 204 Q HA -0.181 4.119 4.340 -0.067 0.000 0.202 204 Q C 1.747 177.797 176.000 0.082 0.000 0.977 204 Q CA 1.787 57.619 55.803 0.047 0.000 0.850 204 Q CB -0.528 28.231 28.738 0.037 0.000 0.901 204 Q HN 0.377 nan 8.270 nan 0.000 0.429 205 F N 0.416 120.340 119.950 -0.043 0.000 2.134 205 F HA -0.195 4.292 4.527 -0.067 0.000 0.299 205 F C 1.980 177.766 175.800 -0.024 0.000 1.097 205 F CA 1.595 59.570 58.000 -0.041 0.000 1.264 205 F CB -0.150 38.837 39.000 -0.022 0.000 1.001 205 F HN 0.153 nan 8.300 nan 0.000 0.479 206 Q N 0.147 119.956 119.800 0.015 0.000 2.167 206 Q HA -0.203 4.097 4.340 -0.067 0.000 0.202 206 Q C 2.252 178.199 176.000 -0.088 0.000 0.970 206 Q CA 1.550 57.316 55.803 -0.063 0.000 0.855 206 Q CB -0.600 28.151 28.738 0.021 0.000 0.911 206 Q HN 0.619 nan 8.270 nan 0.000 0.438 207 E N 0.530 120.694 120.200 -0.058 0.000 2.106 207 E HA -0.167 4.143 4.350 -0.067 0.000 0.192 207 E C 0.886 177.422 176.600 -0.107 0.000 0.984 207 E CA 0.910 57.273 56.400 -0.061 0.000 0.806 207 E CB 0.263 29.942 29.700 -0.036 0.000 0.750 207 E HN 0.214 nan 8.360 nan 0.000 0.458 208 D N 0.314 120.621 120.400 -0.155 0.000 2.224 208 D HA -0.074 4.526 4.640 -0.067 0.000 0.205 208 D C 1.984 178.103 176.300 -0.302 0.000 0.965 208 D CA 0.577 54.440 54.000 -0.229 0.000 0.852 208 D CB 0.014 40.668 40.800 -0.243 0.000 0.947 208 D HN 0.314 nan 8.370 nan 0.000 0.494 209 I N 0.640 121.020 120.570 -0.317 0.000 2.202 209 I HA -0.260 3.870 4.170 -0.067 0.000 0.242 209 I C 2.545 178.581 176.117 -0.135 0.000 1.091 209 I CA 0.852 62.004 61.300 -0.247 0.000 1.368 209 I CB -0.123 37.730 38.000 -0.246 0.000 1.058 209 I HN -0.090 nan 8.210 nan 0.000 0.410 210 K N 0.653 120.988 120.400 -0.108 0.000 2.057 210 K HA -0.116 4.164 4.320 -0.067 0.000 0.207 210 K C 1.967 178.539 176.600 -0.047 0.000 1.049 210 K CA 1.388 57.639 56.287 -0.060 0.000 0.931 210 K CB -0.755 31.717 32.500 -0.045 0.000 0.714 210 K HN 0.269 nan 8.250 nan 0.000 0.440 211 V N 1.298 121.172 119.914 -0.068 0.000 2.332 211 V HA -0.270 3.810 4.120 -0.067 0.000 0.248 211 V C 2.564 178.665 176.094 0.011 0.000 1.055 211 V CA 2.542 64.825 62.300 -0.028 0.000 1.038 211 V CB -0.496 31.291 31.823 -0.060 0.000 0.651 211 V HN 0.485 nan 8.190 nan 0.000 0.450 212 M N -0.004 119.537 119.600 -0.100 0.000 2.067 212 M HA -0.160 4.280 4.480 -0.067 0.000 0.260 212 M C 2.186 178.548 176.300 0.104 0.000 1.069 212 M CA 1.896 57.179 55.300 -0.028 0.000 1.117 212 M CB -0.719 31.724 32.600 -0.262 0.000 1.334 212 M HN 0.381 nan 8.290 nan 0.000 0.407 213 N N 0.707 119.412 118.700 0.007 0.000 2.166 213 N HA -0.149 4.550 4.740 -0.067 0.000 0.186 213 N C 1.213 176.717 175.510 -0.011 0.000 1.019 213 N CA 1.336 54.372 53.050 -0.023 0.000 0.856 213 N CB -0.702 37.753 38.487 -0.054 0.000 0.993 213 N HN 0.312 nan 8.380 nan 0.000 0.426 214 D N 0.768 121.174 120.400 0.010 0.000 2.097 214 D HA -0.112 4.488 4.640 -0.067 0.000 0.195 214 D C 2.085 178.401 176.300 0.027 0.000 0.989 214 D CA 0.468 54.476 54.000 0.014 0.000 0.827 214 D CB -0.398 40.415 40.800 0.022 0.000 0.966 214 D HN 0.135 nan 8.370 nan 0.000 0.456 215 L N 0.480 121.748 121.223 0.076 0.000 1.994 215 L HA -0.142 4.158 4.340 -0.067 0.000 0.208 215 L C 2.243 179.095 176.870 -0.029 0.000 1.071 215 L CA 1.345 56.214 54.840 0.048 0.000 0.745 215 L CB -0.397 41.741 42.059 0.132 0.000 0.892 215 L HN -0.116 nan 8.230 nan 0.000 0.431 216 V N -0.102 119.795 119.914 -0.029 0.000 2.358 216 V HA -0.257 3.823 4.120 -0.067 0.000 0.246 216 V C 2.228 178.255 176.094 -0.112 0.000 1.047 216 V CA 1.865 64.075 62.300 -0.151 0.000 1.035 216 V CB -0.874 30.814 31.823 -0.225 0.000 0.658 216 V HN 0.456 nan 8.190 nan 0.000 0.452 217 D N -0.091 120.259 120.400 -0.084 0.000 2.178 217 D HA -0.147 4.453 4.640 -0.067 0.000 0.201 217 D C 2.260 178.534 176.300 -0.043 0.000 0.980 217 D CA 1.458 55.413 54.000 -0.074 0.000 0.842 217 D CB -0.196 40.564 40.800 -0.067 0.000 0.948 217 D HN 0.342 nan 8.370 nan 0.000 0.472 218 K N 0.410 120.794 120.400 -0.027 0.000 2.025 218 K HA -0.045 4.235 4.320 -0.067 0.000 0.207 218 K C 2.342 178.941 176.600 -0.002 0.000 1.049 218 K CA 0.459 56.740 56.287 -0.009 0.000 0.933 218 K CB -0.770 31.731 32.500 0.002 0.000 0.714 218 K HN 0.230 nan 8.250 nan 0.000 0.438 219 I N 0.411 120.981 120.570 -0.001 0.000 2.226 219 I HA -0.203 3.927 4.170 -0.067 0.000 0.245 219 I C 2.345 178.482 176.117 0.033 0.000 1.100 219 I CA 1.620 62.942 61.300 0.037 0.000 1.374 219 I CB -0.292 37.775 38.000 0.112 0.000 1.057 219 I HN 0.205 nan 8.210 nan 0.000 0.413 220 I N 0.601 121.172 120.570 0.003 0.000 2.179 220 I HA -0.301 3.829 4.170 -0.067 0.000 0.242 220 I C 2.753 178.867 176.117 -0.006 0.000 1.088 220 I CA 1.458 62.753 61.300 -0.007 0.000 1.357 220 I CB -0.513 37.462 38.000 -0.042 0.000 1.051 220 I HN 0.184 nan 8.210 nan 0.000 0.409 221 A N 0.416 123.230 122.820 -0.011 0.000 1.930 221 A HA -0.217 4.063 4.320 -0.067 0.000 0.217 221 A C 1.943 179.527 177.584 0.000 0.000 1.175 221 A CA 1.919 53.952 52.037 -0.007 0.000 0.627 221 A CB -0.559 18.436 19.000 -0.010 0.000 0.815 221 A HN 0.350 nan 8.150 nan 0.000 0.443 222 D N -0.518 119.886 120.400 0.006 0.000 2.104 222 D HA -0.169 4.431 4.640 -0.067 0.000 0.194 222 D C 2.079 178.384 176.300 0.007 0.000 0.994 222 D CA 1.632 55.637 54.000 0.009 0.000 0.830 222 D CB -0.313 40.497 40.800 0.017 0.000 0.959 222 D HN 0.390 nan 8.370 nan 0.000 0.452 223 R N 1.352 121.858 120.500 0.011 0.000 2.081 223 R HA -0.066 4.233 4.340 -0.067 0.000 0.235 223 R C 1.942 178.243 176.300 0.002 0.000 1.131 223 R CA 1.363 57.468 56.100 0.009 0.000 0.960 223 R CB -0.045 30.265 30.300 0.017 0.000 0.856 223 R HN 0.082 nan 8.270 nan 0.000 0.436 224 K N -0.515 119.886 120.400 0.001 0.000 2.097 224 K HA -0.018 4.262 4.320 -0.067 0.000 0.205 224 K C 2.048 178.647 176.600 -0.002 0.000 1.050 224 K CA 1.261 57.547 56.287 -0.001 0.000 0.938 224 K CB -0.151 32.348 32.500 -0.002 0.000 0.718 224 K HN 0.250 nan 8.250 nan 0.000 0.442 225 A N 1.476 124.295 122.820 -0.001 0.000 1.933 225 A HA -0.173 4.107 4.320 -0.067 0.000 0.218 225 A C 2.213 179.795 177.584 -0.003 0.000 1.175 225 A CA 2.114 54.150 52.037 -0.002 0.000 0.628 225 A CB -0.546 18.454 19.000 -0.001 0.000 0.814 225 A HN 0.389 nan 8.150 nan 0.000 0.444 226 S N -2.062 113.636 115.700 -0.003 0.000 2.425 226 S HA 0.326 4.755 4.470 -0.067 0.000 0.225 226 S C 1.644 176.240 174.600 -0.007 0.000 1.024 226 S CA 1.255 59.452 58.200 -0.005 0.000 0.951 226 S CB -0.490 62.706 63.200 -0.006 0.000 0.796 226 S HN 1.942 nan 8.310 nan 0.000 0.498 227 G N 2.056 110.852 108.800 -0.007 0.000 2.162 227 G HA2 -0.300 3.620 3.960 -0.067 0.000 0.260 227 G HA3 -0.300 3.620 3.960 -0.067 0.000 0.260 227 G C -0.187 174.706 174.900 -0.012 0.000 0.976 227 G CA 0.283 45.377 45.100 -0.008 0.000 0.655 227 G HN 0.925 nan 8.290 nan 0.000 0.533 228 E N 0.426 120.618 120.200 -0.013 0.000 2.392 228 E HA 0.465 4.775 4.350 -0.067 0.000 0.264 228 E C -0.333 176.253 176.600 -0.024 0.000 1.024 228 E CA -0.297 56.092 56.400 -0.019 0.000 0.903 228 E CB 0.729 30.418 29.700 -0.019 0.000 0.963 228 E HN 0.227 nan 8.360 nan 0.000 0.432 229 Q N 2.227 122.008 119.800 -0.031 0.000 2.347 229 Q HA 0.285 4.585 4.340 -0.067 0.000 0.262 229 Q C -0.646 175.322 176.000 -0.053 0.000 0.980 229 Q CA -0.437 55.339 55.803 -0.045 0.000 0.867 229 Q CB 1.783 30.494 28.738 -0.044 0.000 1.242 229 Q HN 0.736 nan 8.270 nan 0.000 0.453 230 S N 0.511 116.171 115.700 -0.066 0.000 2.810 230 S HA 0.429 4.859 4.470 -0.067 0.000 0.315 230 S C 0.089 174.636 174.600 -0.088 0.000 1.138 230 S CA -0.809 57.356 58.200 -0.059 0.000 0.889 230 S CB 1.068 64.246 63.200 -0.036 0.000 1.236 230 S HN 0.383 nan 8.310 nan 0.000 0.548 231 D N 1.606 121.978 120.400 -0.047 0.000 2.324 231 D HA 0.098 4.698 4.640 -0.067 0.000 0.235 231 D C 0.012 176.356 176.300 0.073 0.000 1.095 231 D CA 0.373 54.353 54.000 -0.033 0.000 0.871 231 D CB -0.435 40.365 40.800 -0.000 0.000 0.906 231 D HN 0.652 nan 8.370 nan 0.000 0.522 232 D N -0.655 119.771 120.400 0.044 0.000 2.423 232 D HA 0.055 4.655 4.640 -0.067 0.000 0.255 232 D C 1.516 177.902 176.300 0.145 0.000 1.174 232 D CA -0.685 53.405 54.000 0.150 0.000 1.008 232 D CB 1.004 41.866 40.800 0.103 0.000 1.101 232 D HN -0.092 nan 8.370 nan 0.000 0.516 233 L N -0.575 120.786 121.223 0.230 0.000 2.131 233 L HA -0.124 4.175 4.340 -0.067 0.000 0.210 233 L C 2.284 179.300 176.870 0.242 0.000 1.092 233 L CA 0.634 55.650 54.840 0.293 0.000 0.759 233 L CB -0.463 41.682 42.059 0.143 0.000 0.903 233 L HN 0.379 nan 8.230 nan 0.000 0.435 234 L N -0.709 120.618 121.223 0.173 0.000 2.046 234 L HA -0.178 4.122 4.340 -0.067 0.000 0.208 234 L C 2.370 179.276 176.870 0.060 0.000 1.077 234 L CA 2.063 56.974 54.840 0.118 0.000 0.747 234 L CB -0.863 41.272 42.059 0.126 0.000 0.896 234 L HN 0.117 nan 8.230 nan 0.000 0.432 235 T N -1.121 113.426 114.554 -0.011 0.000 2.708 235 T HA -0.215 4.095 4.350 -0.067 0.000 0.266 235 T C 1.660 176.326 174.700 -0.056 0.000 1.037 235 T CA 1.945 63.998 62.100 -0.078 0.000 1.146 235 T CB -0.532 68.226 68.868 -0.184 0.000 0.865 235 T HN 0.583 nan 8.240 nan 0.000 0.435 236 H N 0.604 119.703 119.070 0.049 0.000 2.319 236 H HA 0.000 4.516 4.556 -0.067 0.000 0.299 236 H C 2.411 177.764 175.328 0.043 0.000 1.092 236 H CA 1.592 57.664 56.048 0.039 0.000 1.302 236 H CB -0.196 29.591 29.762 0.043 0.000 1.373 236 H HN 0.248 nan 8.280 nan 0.000 0.497 237 M N -0.041 119.669 119.600 0.182 0.000 2.175 237 M HA -0.126 4.314 4.480 -0.067 0.000 0.264 237 M C 2.079 178.421 176.300 0.071 0.000 1.063 237 M CA 1.209 56.580 55.300 0.119 0.000 1.119 237 M CB -0.116 32.553 32.600 0.114 0.000 1.377 237 M HN 0.232 nan 8.290 nan 0.000 0.415 238 L N 0.125 121.379 121.223 0.052 0.000 2.083 238 L HA -0.218 4.082 4.340 -0.067 0.000 0.209 238 L C 1.896 178.783 176.870 0.029 0.000 1.083 238 L CA 0.942 55.800 54.840 0.029 0.000 0.752 238 L CB -0.686 41.383 42.059 0.016 0.000 0.899 238 L HN 0.349 nan 8.230 nan 0.000 0.433 239 N N -0.121 118.601 118.700 0.036 0.000 2.424 239 N HA 0.019 4.719 4.740 -0.067 0.000 0.178 239 N C 0.862 176.397 175.510 0.042 0.000 1.060 239 N CA 0.552 53.622 53.050 0.033 0.000 0.901 239 N CB -0.087 38.419 38.487 0.031 0.000 0.979 239 N HN 0.214 nan 8.380 nan 0.000 0.451 240 G N 0.496 109.330 108.800 0.056 0.000 2.539 240 G HA2 0.352 4.272 3.960 -0.067 0.000 0.258 240 G HA3 0.352 4.272 3.960 -0.067 0.000 0.258 240 G C -0.191 174.728 174.900 0.032 0.000 1.202 240 G CA -0.215 44.913 45.100 0.047 0.000 0.851 240 G HN -0.086 nan 8.290 nan 0.000 0.556 241 K N 0.901 121.315 120.400 0.024 0.000 2.468 241 K HA 0.207 4.487 4.320 -0.067 0.000 0.252 241 K C -1.386 175.223 176.600 0.015 0.000 0.932 241 K CA -0.902 55.396 56.287 0.019 0.000 0.794 241 K CB 2.614 35.125 32.500 0.018 0.000 1.241 241 K HN 0.601 nan 8.250 nan 0.000 0.428 242 D N 3.765 124.174 120.400 0.015 0.000 2.401 242 D HA 0.067 4.667 4.640 -0.067 0.000 0.254 242 D C -1.344 174.966 176.300 0.016 0.000 1.192 242 D CA -1.699 52.308 54.000 0.012 0.000 0.885 242 D CB 1.102 41.911 40.800 0.016 0.000 1.147 242 D HN 0.103 nan 8.370 nan 0.000 0.478 243 P HA -0.156 nan 4.420 nan 0.000 0.218 243 P C 1.045 178.359 177.300 0.024 0.000 1.148 243 P CA 1.786 64.896 63.100 0.018 0.000 0.822 243 P CB 0.088 31.798 31.700 0.018 0.000 0.784 244 E N 0.067 120.285 120.200 0.030 0.000 2.016 244 E HA -0.130 4.180 4.350 -0.067 0.000 0.190 244 E C 1.902 178.521 176.600 0.033 0.000 0.985 244 E CA 2.105 58.526 56.400 0.035 0.000 0.802 244 E CB -1.930 27.797 29.700 0.046 0.000 0.762 244 E HN 0.460 nan 8.360 nan 0.000 0.448 245 T N -4.551 110.022 114.554 0.032 0.000 3.044 245 T HA 0.408 4.718 4.350 -0.067 0.000 0.250 245 T C 1.924 176.639 174.700 0.025 0.000 1.081 245 T CA 1.162 63.280 62.100 0.030 0.000 1.040 245 T CB 0.491 69.379 68.868 0.033 0.000 0.962 245 T HN 1.503 nan 8.240 nan 0.000 0.506 246 G N 1.430 110.243 108.800 0.023 0.000 2.184 246 G HA2 -0.247 3.673 3.960 -0.067 0.000 0.264 246 G HA3 -0.247 3.673 3.960 -0.067 0.000 0.264 246 G C -0.242 174.669 174.900 0.019 0.000 0.975 246 G CA 0.284 45.396 45.100 0.020 0.000 0.642 246 G HN 0.685 nan 8.290 nan 0.000 0.536 247 E N 1.245 121.458 120.200 0.021 0.000 2.248 247 E HA 0.518 4.827 4.350 -0.067 0.000 0.272 247 E C -2.289 174.323 176.600 0.021 0.000 1.008 247 E CA -1.998 54.415 56.400 0.021 0.000 0.856 247 E CB 1.622 31.337 29.700 0.024 0.000 1.120 247 E HN 0.237 nan 8.360 nan 0.000 0.397 248 P HA 0.148 nan 4.420 nan 0.000 0.278 248 P C -0.618 176.696 177.300 0.023 0.000 1.266 248 P CA -0.476 62.637 63.100 0.022 0.000 0.807 248 P CB 0.655 32.366 31.700 0.019 0.000 1.094 249 L N 0.999 122.237 121.223 0.024 0.000 2.397 249 L HA 0.235 4.535 4.340 -0.067 0.000 0.271 249 L C 1.102 177.983 176.870 0.018 0.000 1.148 249 L CA -0.456 54.398 54.840 0.024 0.000 0.825 249 L CB -0.102 41.973 42.059 0.026 0.000 1.117 249 L HN 0.460 nan 8.230 nan 0.000 0.456 250 D N 0.130 120.540 120.400 0.018 0.000 2.411 250 D HA 0.032 4.632 4.640 -0.067 0.000 0.251 250 D C 0.361 176.655 176.300 -0.009 0.000 1.201 250 D CA -0.522 53.482 54.000 0.007 0.000 0.996 250 D CB 0.668 41.475 40.800 0.012 0.000 1.101 250 D HN 0.372 nan 8.370 nan 0.000 0.504 251 D N -0.463 119.924 120.400 -0.022 0.000 2.149 251 D HA -0.181 4.419 4.640 -0.067 0.000 0.198 251 D C 1.518 177.766 176.300 -0.087 0.000 0.990 251 D CA 1.162 55.134 54.000 -0.047 0.000 0.839 251 D CB -0.118 40.656 40.800 -0.043 0.000 0.948 251 D HN 0.708 nan 8.370 nan 0.000 0.460 252 E N 0.435 120.584 120.200 -0.086 0.000 2.031 252 E HA -0.195 4.115 4.350 -0.067 0.000 0.193 252 E C 1.955 178.446 176.600 -0.182 0.000 0.994 252 E CA 0.757 57.061 56.400 -0.160 0.000 0.800 252 E CB -0.032 29.621 29.700 -0.078 0.000 0.752 252 E HN 0.164 nan 8.360 nan 0.000 0.447 253 N N 0.535 119.227 118.700 -0.014 0.000 2.166 253 N HA -0.163 4.537 4.740 -0.067 0.000 0.186 253 N C 2.063 177.569 175.510 -0.007 0.000 1.019 253 N CA 0.950 54.046 53.050 0.076 0.000 0.856 253 N CB -0.085 38.453 38.487 0.084 0.000 0.993 253 N HN 0.223 nan 8.380 nan 0.000 0.426 254 I N 1.087 121.623 120.570 -0.056 0.000 2.286 254 I HA -0.242 3.888 4.170 -0.067 0.000 0.248 254 I C 2.788 178.811 176.117 -0.158 0.000 1.115 254 I CA 0.717 61.969 61.300 -0.079 0.000 1.392 254 I CB -0.318 37.650 38.000 -0.054 0.000 1.065 254 I HN 0.180 nan 8.210 nan 0.000 0.418 255 R N 0.761 121.137 120.500 -0.206 0.000 2.073 255 R HA -0.225 4.075 4.340 -0.067 0.000 0.234 255 R C 2.375 178.529 176.300 -0.244 0.000 1.134 255 R CA 1.956 57.891 56.100 -0.276 0.000 0.952 255 R CB -0.507 29.585 30.300 -0.345 0.000 0.850 255 R HN 0.254 nan 8.270 nan 0.000 0.433 256 Y N 1.442 121.674 120.300 -0.113 0.000 2.181 256 Y HA -0.181 4.329 4.550 -0.067 0.000 0.288 256 Y C 2.747 178.526 175.900 -0.202 0.000 1.146 256 Y CA 1.171 59.208 58.100 -0.106 0.000 1.164 256 Y CB -0.507 37.918 38.460 -0.059 0.000 0.982 256 Y HN 0.122 nan 8.280 nan 0.000 0.515 257 Q N 0.086 119.793 119.800 -0.154 0.000 2.084 257 Q HA -0.159 4.140 4.340 -0.067 0.000 0.202 257 Q C 2.500 177.915 176.000 -0.974 0.000 0.978 257 Q CA 1.544 57.034 55.803 -0.522 0.000 0.844 257 Q CB -0.788 27.688 28.738 -0.436 0.000 0.898 257 Q HN 0.544 nan 8.270 nan 0.000 0.426 258 I N 0.461 120.652 120.570 -0.631 0.000 2.127 258 I HA -0.289 3.841 4.170 -0.067 0.000 0.241 258 I C 2.350 178.287 176.117 -0.301 0.000 1.075 258 I CA 1.072 62.058 61.300 -0.524 0.000 1.334 258 I CB -0.358 37.308 38.000 -0.556 0.000 1.040 258 I HN 0.104 nan 8.210 nan 0.000 0.405 259 I N 0.250 120.727 120.570 -0.154 0.000 2.208 259 I HA -0.317 3.813 4.170 -0.067 0.000 0.245 259 I C 2.551 178.714 176.117 0.077 0.000 1.097 259 I CA 1.659 63.001 61.300 0.070 0.000 1.363 259 I CB -0.581 37.523 38.000 0.173 0.000 1.051 259 I HN 0.262 nan 8.210 nan 0.000 0.413 260 T N 0.849 115.383 114.554 -0.034 0.000 2.746 260 T HA -0.142 4.168 4.350 -0.067 0.000 0.267 260 T C 1.626 176.355 174.700 0.048 0.000 1.039 260 T CA 1.407 63.502 62.100 -0.008 0.000 1.142 260 T CB -0.287 68.550 68.868 -0.052 0.000 0.866 260 T HN 0.101 nan 8.240 nan 0.000 0.444 261 F N 1.285 121.242 119.950 0.012 0.000 2.126 261 F HA 0.027 4.513 4.527 -0.068 0.000 0.299 261 F C 2.159 177.965 175.800 0.011 0.000 1.096 261 F CA 0.198 58.185 58.000 -0.022 0.000 1.255 261 F CB -1.380 37.619 39.000 -0.003 0.000 0.997 261 F HN 0.129 nan 8.300 nan 0.000 0.479 262 L N -0.651 120.725 121.223 0.254 0.000 2.017 262 L HA -0.229 4.070 4.340 -0.067 0.000 0.208 262 L C 2.536 179.553 176.870 0.245 0.000 1.073 262 L CA 0.830 55.811 54.840 0.235 0.000 0.745 262 L CB -0.616 41.593 42.059 0.250 0.000 0.894 262 L HN 0.045 nan 8.230 nan 0.000 0.432 263 I N 0.117 120.810 120.570 0.206 0.000 2.179 263 I HA -0.255 3.875 4.170 -0.067 0.000 0.242 263 I C 2.694 178.884 176.117 0.122 0.000 1.088 263 I CA 1.782 63.227 61.300 0.241 0.000 1.357 263 I CB -1.319 36.823 38.000 0.237 0.000 1.051 263 I HN 0.213 nan 8.210 nan 0.000 0.409 264 A N 0.173 122.923 122.820 -0.118 0.000 2.021 264 A HA 0.119 4.399 4.320 -0.067 0.000 0.216 264 A C 2.357 179.870 177.584 -0.119 0.000 1.163 264 A CA 1.340 53.159 52.037 -0.363 0.000 0.676 264 A CB -0.835 17.754 19.000 -0.686 0.000 0.818 264 A HN 0.435 nan 8.150 nan 0.000 0.453 265 G N -0.819 107.992 108.800 0.018 0.000 2.656 265 G HA2 0.071 3.991 3.960 -0.067 0.000 0.211 265 G HA3 0.071 3.991 3.960 -0.067 0.000 0.211 265 G C 1.252 176.236 174.900 0.139 0.000 1.137 265 G CA 0.888 46.030 45.100 0.070 0.000 0.802 265 G HN 0.864 nan 8.290 nan 0.000 0.527 266 H N -0.444 118.675 119.070 0.083 0.000 2.326 266 H HA 0.189 4.706 4.556 -0.066 0.000 0.301 266 H C 2.108 177.494 175.328 0.098 0.000 1.081 266 H CA 1.591 57.701 56.048 0.103 0.000 1.334 266 H CB -0.115 29.701 29.762 0.090 0.000 1.385 266 H HN 0.359 nan 8.280 nan 0.000 0.504 267 E N -0.043 119.789 120.200 -0.613 0.000 2.190 267 E HA -0.070 4.240 4.350 -0.067 0.000 0.191 267 E C 2.144 178.676 176.600 -0.113 0.000 0.978 267 E CA 1.013 57.161 56.400 -0.419 0.000 0.839 267 E CB 0.247 29.592 29.700 -0.592 0.000 0.787 267 E HN 0.756 nan 8.360 nan 0.000 0.473 268 T N -1.321 113.202 114.554 -0.052 0.000 2.674 268 T HA -0.143 4.167 4.350 -0.067 0.000 0.265 268 T C 2.029 176.790 174.700 0.102 0.000 1.039 268 T CA 1.741 63.869 62.100 0.048 0.000 1.150 268 T CB -0.781 68.122 68.868 0.058 0.000 0.864 268 T HN -0.026 nan 8.240 nan 0.000 0.427 269 T N 2.614 117.238 114.554 0.117 0.000 2.777 269 T HA -0.093 4.217 4.350 -0.067 0.000 0.266 269 T C 2.558 177.348 174.700 0.150 0.000 1.040 269 T CA 1.659 63.859 62.100 0.167 0.000 1.141 269 T CB -0.625 68.368 68.868 0.208 0.000 0.868 269 T HN 0.724 nan 8.240 nan 0.000 0.444 270 S N 1.476 117.244 115.700 0.113 0.000 2.383 270 S HA 0.019 4.449 4.470 -0.067 0.000 0.227 270 S C 2.419 177.072 174.600 0.087 0.000 1.026 270 S CA 1.060 59.324 58.200 0.105 0.000 0.981 270 S CB -1.120 62.132 63.200 0.086 0.000 0.818 270 S HN 0.509 nan 8.310 nan 0.000 0.472 271 G N 2.227 111.074 108.800 0.077 0.000 2.418 271 G HA2 -0.136 3.784 3.960 -0.067 0.000 0.217 271 G HA3 -0.136 3.784 3.960 -0.067 0.000 0.217 271 G C 1.370 176.413 174.900 0.239 0.000 1.158 271 G CA 1.039 46.191 45.100 0.087 0.000 0.771 271 G HN 0.483 nan 8.290 nan 0.000 0.545 272 L N 0.552 121.939 121.223 0.274 0.000 2.012 272 L HA 0.024 4.324 4.340 -0.067 0.000 0.210 272 L C 2.676 179.715 176.870 0.282 0.000 1.073 272 L CA 1.533 56.563 54.840 0.315 0.000 0.748 272 L CB -0.680 41.518 42.059 0.232 0.000 0.891 272 L HN 0.222 nan 8.230 nan 0.000 0.431 273 L N -1.003 120.346 121.223 0.209 0.000 2.083 273 L HA -0.206 4.094 4.340 -0.067 0.000 0.209 273 L C 2.449 179.431 176.870 0.185 0.000 1.083 273 L CA 1.449 56.401 54.840 0.188 0.000 0.752 273 L CB -0.531 41.626 42.059 0.163 0.000 0.899 273 L HN 0.291 nan 8.230 nan 0.000 0.433 274 S N -0.666 115.113 115.700 0.132 0.000 2.371 274 S HA -0.089 4.341 4.470 -0.067 0.000 0.224 274 S C 1.737 176.348 174.600 0.019 0.000 1.029 274 S CA 1.074 59.322 58.200 0.080 0.000 0.978 274 S CB -0.312 62.844 63.200 -0.073 0.000 0.833 274 S HN 0.216 nan 8.310 nan 0.000 0.466 275 F N 2.076 122.063 119.950 0.062 0.000 2.186 275 F HA 0.040 4.520 4.527 -0.078 0.000 0.299 275 F C 2.545 178.442 175.800 0.161 0.000 1.090 275 F CA 0.502 58.515 58.000 0.022 0.000 1.307 275 F CB -0.922 38.184 39.000 0.175 0.000 1.019 275 F HN 0.165 nan 8.300 nan 0.000 0.489 276 A N -0.085 122.978 122.820 0.404 0.000 1.877 276 A HA -0.185 4.094 4.320 -0.067 0.000 0.216 276 A C 2.141 179.836 177.584 0.185 0.000 1.186 276 A CA 1.698 53.930 52.037 0.325 0.000 0.620 276 A CB -1.138 18.027 19.000 0.275 0.000 0.822 276 A HN 0.339 nan 8.150 nan 0.000 0.443 277 L N -1.509 119.810 121.223 0.161 0.000 2.046 277 L HA -0.135 4.165 4.340 -0.067 0.000 0.208 277 L C 2.325 179.252 176.870 0.095 0.000 1.077 277 L CA 2.416 57.322 54.840 0.110 0.000 0.747 277 L CB -0.899 41.247 42.059 0.145 0.000 0.896 277 L HN 0.552 nan 8.230 nan 0.000 0.432 278 Y N -0.648 119.516 120.300 -0.227 0.000 2.081 278 Y HA -0.337 4.170 4.550 -0.072 0.000 0.280 278 Y C 2.119 177.748 175.900 -0.452 0.000 1.163 278 Y CA 2.165 59.812 58.100 -0.755 0.000 1.135 278 Y CB -0.606 37.116 38.460 -1.229 0.000 0.970 278 Y HN 0.192 nan 8.280 nan 0.000 0.498 279 F N 0.006 119.751 119.950 -0.342 0.000 2.216 279 F HA -0.187 4.303 4.527 -0.062 0.000 0.300 279 F C 2.221 177.665 175.800 -0.593 0.000 1.085 279 F CA 1.257 58.821 58.000 -0.727 0.000 1.326 279 F CB -0.708 37.420 39.000 -1.452 0.000 1.027 279 F HN 0.105 nan 8.300 nan 0.000 0.497 280 L N -0.275 120.855 121.223 -0.156 0.000 2.027 280 L HA -0.156 4.144 4.340 -0.067 0.000 0.206 280 L C 2.566 179.422 176.870 -0.023 0.000 1.074 280 L CA 1.317 56.152 54.840 -0.009 0.000 0.745 280 L CB -0.891 41.199 42.059 0.051 0.000 0.898 280 L HN 0.126 nan 8.230 nan 0.000 0.433 281 V N -3.097 116.782 119.914 -0.058 0.000 2.720 281 V HA -0.160 3.919 4.120 -0.067 0.000 0.256 281 V C 2.133 178.178 176.094 -0.082 0.000 1.082 281 V CA 1.336 63.629 62.300 -0.013 0.000 1.101 281 V CB -0.659 31.207 31.823 0.072 0.000 0.693 281 V HN 0.325 nan 8.190 nan 0.000 0.479 282 K N 1.025 121.295 120.400 -0.216 0.000 2.426 282 K HA 0.200 4.479 4.320 -0.067 0.000 0.193 282 K C 0.261 176.818 176.600 -0.072 0.000 1.028 282 K CA 0.254 56.420 56.287 -0.201 0.000 1.047 282 K CB -0.140 32.119 32.500 -0.402 0.000 0.821 282 K HN 0.596 nan 8.250 nan 0.000 0.513 283 N N 1.195 119.884 118.700 -0.019 0.000 2.750 283 N HA 0.138 4.838 4.740 -0.067 0.000 0.253 283 N C -2.421 173.128 175.510 0.065 0.000 1.408 283 N CA -1.094 51.993 53.050 0.062 0.000 0.780 283 N CB 1.794 40.396 38.487 0.191 0.000 1.191 283 N HN -0.187 nan 8.380 nan 0.000 0.511 284 P HA -0.140 nan 4.420 nan 0.000 0.217 284 P C 0.908 178.235 177.300 0.046 0.000 1.148 284 P CA 1.487 64.584 63.100 -0.004 0.000 0.828 284 P CB 0.254 31.904 31.700 -0.083 0.000 0.783 285 H N -1.523 117.612 119.070 0.109 0.000 2.389 285 H HA -0.054 4.463 4.556 -0.065 0.000 0.299 285 H C 1.809 177.219 175.328 0.137 0.000 1.081 285 H CA 0.671 56.780 56.048 0.102 0.000 1.345 285 H CB -0.411 29.404 29.762 0.087 0.000 1.393 285 H HN -0.096 nan 8.280 nan 0.000 0.520 286 V N 0.873 120.975 119.914 0.313 0.000 2.427 286 V HA -0.214 3.865 4.120 -0.067 0.000 0.248 286 V C 2.396 178.698 176.094 0.347 0.000 1.051 286 V CA 1.384 63.905 62.300 0.368 0.000 1.048 286 V CB -0.496 31.590 31.823 0.438 0.000 0.666 286 V HN 0.363 nan 8.190 nan 0.000 0.456 287 L N -0.147 121.232 121.223 0.260 0.000 2.012 287 L HA -0.274 4.026 4.340 -0.067 0.000 0.210 287 L C 2.717 179.713 176.870 0.210 0.000 1.073 287 L CA 2.223 57.199 54.840 0.226 0.000 0.748 287 L CB -0.312 41.852 42.059 0.175 0.000 0.891 287 L HN 0.415 nan 8.230 nan 0.000 0.431 288 Q N -0.012 119.895 119.800 0.178 0.000 2.084 288 Q HA -0.317 3.983 4.340 -0.067 0.000 0.202 288 Q C 2.262 178.323 176.000 0.102 0.000 0.978 288 Q CA 2.141 58.027 55.803 0.138 0.000 0.844 288 Q CB -0.100 28.718 28.738 0.134 0.000 0.898 288 Q HN 0.425 nan 8.270 nan 0.000 0.426 289 K N -0.447 120.000 120.400 0.080 0.000 2.097 289 K HA -0.127 4.153 4.320 -0.067 0.000 0.206 289 K C 1.909 178.493 176.600 -0.027 0.000 1.049 289 K CA 1.126 57.371 56.287 -0.071 0.000 0.933 289 K CB -0.181 32.152 32.500 -0.278 0.000 0.717 289 K HN 0.295 nan 8.250 nan 0.000 0.442 290 A N 0.786 123.739 122.820 0.222 0.000 1.930 290 A HA -0.034 4.246 4.320 -0.067 0.000 0.217 290 A C 2.260 179.961 177.584 0.195 0.000 1.175 290 A CA 1.615 53.853 52.037 0.336 0.000 0.627 290 A CB -0.636 18.601 19.000 0.394 0.000 0.815 290 A HN 0.442 nan 8.150 nan 0.000 0.443 291 A N -0.128 122.791 122.820 0.165 0.000 1.969 291 A HA -0.120 4.160 4.320 -0.067 0.000 0.218 291 A C 1.870 179.500 177.584 0.077 0.000 1.169 291 A CA 1.505 53.622 52.037 0.132 0.000 0.635 291 A CB -0.432 18.656 19.000 0.147 0.000 0.810 291 A HN 0.631 nan 8.150 nan 0.000 0.445 292 E N -0.546 119.687 120.200 0.056 0.000 2.106 292 E HA -0.194 4.116 4.350 -0.067 0.000 0.192 292 E C 2.008 178.618 176.600 0.016 0.000 0.984 292 E CA 1.100 57.512 56.400 0.021 0.000 0.806 292 E CB -0.098 29.602 29.700 0.000 0.000 0.750 292 E HN 0.815 nan 8.360 nan 0.000 0.458 293 E N 0.850 121.066 120.200 0.028 0.000 2.031 293 E HA -0.208 4.102 4.350 -0.067 0.000 0.193 293 E C 2.119 178.745 176.600 0.043 0.000 0.994 293 E CA 0.986 57.409 56.400 0.038 0.000 0.800 293 E CB -0.084 29.664 29.700 0.081 0.000 0.752 293 E HN 0.200 nan 8.360 nan 0.000 0.447 294 A N 1.343 124.199 122.820 0.060 0.000 1.917 294 A HA -0.220 4.060 4.320 -0.067 0.000 0.219 294 A C 2.411 179.996 177.584 0.002 0.000 1.182 294 A CA 2.267 54.329 52.037 0.042 0.000 0.633 294 A CB -0.938 18.100 19.000 0.064 0.000 0.819 294 A HN 0.447 nan 8.150 nan 0.000 0.448 295 A N -0.508 122.309 122.820 -0.004 0.000 1.902 295 A HA -0.160 4.120 4.320 -0.067 0.000 0.217 295 A C 2.267 179.839 177.584 -0.020 0.000 1.181 295 A CA 1.820 53.840 52.037 -0.028 0.000 0.623 295 A CB -0.467 18.520 19.000 -0.023 0.000 0.818 295 A HN 0.594 nan 8.150 nan 0.000 0.443 296 R N -0.694 119.802 120.500 -0.007 0.000 2.090 296 R HA -0.030 4.270 4.340 -0.067 0.000 0.228 296 R C 1.685 177.983 176.300 -0.002 0.000 1.110 296 R CA 1.649 57.746 56.100 -0.005 0.000 0.973 296 R CB -0.190 30.109 30.300 -0.002 0.000 0.869 296 R HN 0.296 nan 8.270 nan 0.000 0.440 297 V N 0.959 120.875 119.914 0.003 0.000 2.500 297 V HA -0.004 4.076 4.120 -0.067 0.000 0.243 297 V C 1.267 177.362 176.094 0.002 0.000 1.039 297 V CA 0.784 63.087 62.300 0.005 0.000 1.053 297 V CB 0.022 31.852 31.823 0.012 0.000 0.695 297 V HN 0.225 nan 8.190 nan 0.000 0.463 298 L N 2.200 123.421 121.223 -0.002 0.000 2.480 298 L HA 0.117 4.417 4.340 -0.067 0.000 0.243 298 L C 1.326 178.190 176.870 -0.010 0.000 1.315 298 L CA -0.119 54.720 54.840 -0.000 0.000 1.231 298 L CB 0.359 42.417 42.059 -0.002 0.000 1.444 298 L HN 0.297 nan 8.230 nan 0.000 0.409 299 V N -3.768 116.145 119.914 -0.002 0.000 3.461 299 V HA 0.090 4.169 4.120 -0.067 0.000 0.267 299 V C 0.606 176.703 176.094 0.005 0.000 1.186 299 V CA 0.489 62.787 62.300 -0.005 0.000 1.154 299 V CB -0.402 31.420 31.823 -0.002 0.000 0.802 299 V HN 0.408 nan 8.190 nan 0.000 0.474 300 D N 1.313 121.724 120.400 0.018 0.000 2.228 300 D HA 0.395 4.995 4.640 -0.067 0.000 0.247 300 D C -1.881 174.445 176.300 0.044 0.000 0.995 300 D CA -1.791 52.226 54.000 0.029 0.000 0.903 300 D CB 1.830 42.651 40.800 0.036 0.000 1.205 300 D HN 0.065 nan 8.370 nan 0.000 0.459 301 P HA -0.041 nan 4.420 nan 0.000 0.223 301 P C 0.251 177.591 177.300 0.066 0.000 1.151 301 P CA 0.575 63.714 63.100 0.064 0.000 0.787 301 P CB 0.508 32.232 31.700 0.040 0.000 0.788 302 V N 2.003 121.954 119.914 0.061 0.000 2.350 302 V HA 0.300 4.380 4.120 -0.067 0.000 0.285 302 V C -2.391 173.764 176.094 0.101 0.000 1.014 302 V CA -2.049 60.293 62.300 0.069 0.000 0.831 302 V CB 1.440 33.299 31.823 0.060 0.000 1.000 302 V HN -0.093 nan 8.190 nan 0.000 0.433 303 P HA 0.177 nan 4.420 nan 0.000 0.268 303 P C -0.123 177.341 177.300 0.273 0.000 1.205 303 P CA 0.178 63.369 63.100 0.152 0.000 0.771 303 P CB 0.556 32.340 31.700 0.141 0.000 0.858 304 S N 2.107 117.895 115.700 0.146 0.000 2.687 304 S HA 0.210 4.640 4.470 -0.067 0.000 0.283 304 S C 0.886 175.337 174.600 -0.248 0.000 1.170 304 S CA -0.436 57.773 58.200 0.016 0.000 1.008 304 S CB 0.399 63.605 63.200 0.010 0.000 1.026 304 S HN 0.512 nan 8.310 nan 0.000 0.541 305 Y N 1.949 121.826 120.300 -0.705 0.000 2.165 305 Y HA -0.082 4.428 4.550 -0.067 0.000 0.286 305 Y C 2.100 177.925 175.900 -0.124 0.000 1.155 305 Y CA 1.904 59.684 58.100 -0.534 0.000 1.164 305 Y CB -0.285 37.914 38.460 -0.435 0.000 0.978 305 Y HN 0.732 nan 8.280 nan 0.000 0.513 306 K N -0.062 120.308 120.400 -0.051 0.000 2.097 306 K HA -0.202 4.077 4.320 -0.067 0.000 0.205 306 K C 2.130 178.671 176.600 -0.098 0.000 1.050 306 K CA 1.725 57.974 56.287 -0.064 0.000 0.938 306 K CB -0.209 32.314 32.500 0.040 0.000 0.718 306 K HN 0.514 nan 8.250 nan 0.000 0.442 307 Q N 0.443 120.202 119.800 -0.068 0.000 2.084 307 Q HA -0.128 4.172 4.340 -0.067 0.000 0.202 307 Q C 2.168 178.129 176.000 -0.066 0.000 0.978 307 Q CA 1.245 57.023 55.803 -0.042 0.000 0.844 307 Q CB -0.056 28.678 28.738 -0.007 0.000 0.898 307 Q HN 0.075 nan 8.270 nan 0.000 0.426 308 V N 1.559 121.409 119.914 -0.108 0.000 2.332 308 V HA -0.279 3.801 4.120 -0.067 0.000 0.248 308 V C 2.005 178.012 176.094 -0.146 0.000 1.055 308 V CA 1.648 63.861 62.300 -0.145 0.000 1.038 308 V CB -0.463 31.199 31.823 -0.269 0.000 0.651 308 V HN 0.302 nan 8.190 nan 0.000 0.450 309 K N -0.188 120.093 120.400 -0.198 0.000 2.280 309 K HA -0.114 4.166 4.320 -0.067 0.000 0.202 309 K C 1.878 178.442 176.600 -0.060 0.000 1.047 309 K CA 0.799 57.003 56.287 -0.138 0.000 0.942 309 K CB -0.286 32.104 32.500 -0.184 0.000 0.739 309 K HN 0.466 nan 8.250 nan 0.000 0.457 310 Q N 0.251 120.023 119.800 -0.046 0.000 2.403 310 Q HA 0.120 4.420 4.340 -0.067 0.000 0.203 310 Q C 0.843 176.850 176.000 0.011 0.000 0.932 310 Q CA 0.210 56.007 55.803 -0.010 0.000 0.945 310 Q CB 0.155 28.889 28.738 -0.007 0.000 1.045 310 Q HN 0.302 nan 8.270 nan 0.000 0.511 311 L N 1.753 122.980 121.223 0.007 0.000 2.672 311 L HA 0.039 4.339 4.340 -0.067 0.000 0.238 311 L C 1.276 178.179 176.870 0.055 0.000 1.392 311 L CA -0.248 54.614 54.840 0.036 0.000 1.238 311 L CB -0.001 42.070 42.059 0.020 0.000 1.548 311 L HN -0.149 nan 8.230 nan 0.000 0.423 312 K N 0.151 120.593 120.400 0.071 0.000 2.026 312 K HA -0.222 4.058 4.320 -0.067 0.000 0.208 312 K C 1.762 178.432 176.600 0.117 0.000 1.048 312 K CA 1.604 57.941 56.287 0.082 0.000 0.929 312 K CB -0.357 32.195 32.500 0.087 0.000 0.713 312 K HN 0.373 nan 8.250 nan 0.000 0.439 313 Y N 1.787 122.106 120.300 0.031 0.000 2.242 313 Y HA -0.171 4.339 4.550 -0.067 0.000 0.291 313 Y C 2.157 178.087 175.900 0.050 0.000 1.137 313 Y CA 0.740 58.864 58.100 0.040 0.000 1.181 313 Y CB -0.095 38.392 38.460 0.045 0.000 0.989 313 Y HN -0.239 nan 8.280 nan 0.000 0.527 314 V N -0.278 119.714 119.914 0.130 0.000 2.332 314 V HA -0.304 3.776 4.120 -0.067 0.000 0.248 314 V C 2.578 178.667 176.094 -0.009 0.000 1.055 314 V CA 2.006 64.344 62.300 0.063 0.000 1.038 314 V CB -1.521 30.357 31.823 0.091 0.000 0.651 314 V HN 0.606 nan 8.190 nan 0.000 0.450 315 G N -0.756 108.040 108.800 -0.006 0.000 2.422 315 G HA2 -0.262 3.658 3.960 -0.067 0.000 0.218 315 G HA3 -0.262 3.658 3.960 -0.067 0.000 0.218 315 G C 1.598 176.433 174.900 -0.109 0.000 1.146 315 G CA 1.080 46.165 45.100 -0.025 0.000 0.769 315 G HN 0.466 nan 8.290 nan 0.000 0.547 316 M N -0.037 119.470 119.600 -0.155 0.000 2.200 316 M HA 0.014 4.454 4.480 -0.067 0.000 0.265 316 M C 2.617 178.712 176.300 -0.342 0.000 1.066 316 M CA 0.619 55.770 55.300 -0.249 0.000 1.127 316 M CB -0.196 32.281 32.600 -0.205 0.000 1.379 316 M HN 0.071 nan 8.290 nan 0.000 0.420 317 V N 0.857 120.576 119.914 -0.325 0.000 2.332 317 V HA -0.261 3.819 4.120 -0.067 0.000 0.248 317 V C 2.269 178.370 176.094 0.011 0.000 1.055 317 V CA 1.732 63.951 62.300 -0.135 0.000 1.038 317 V CB -0.616 31.214 31.823 0.012 0.000 0.651 317 V HN 0.451 nan 8.190 nan 0.000 0.450 318 L N -0.222 120.996 121.223 -0.010 0.000 2.056 318 L HA -0.180 4.120 4.340 -0.067 0.000 0.207 318 L C 2.233 179.080 176.870 -0.039 0.000 1.078 318 L CA 2.043 56.912 54.840 0.049 0.000 0.749 318 L CB -0.778 41.324 42.059 0.072 0.000 0.901 318 L HN 0.398 nan 8.230 nan 0.000 0.433 319 N N -0.440 118.104 118.700 -0.260 0.000 2.120 319 N HA -0.239 4.461 4.740 -0.067 0.000 0.188 319 N C 1.792 176.919 175.510 -0.638 0.000 1.024 319 N CA 1.004 53.729 53.050 -0.543 0.000 0.852 319 N CB 0.006 37.715 38.487 -1.296 0.000 1.003 319 N HN 0.244 nan 8.380 nan 0.000 0.424 320 E N 1.070 120.939 120.200 -0.553 0.000 2.106 320 E HA -0.055 4.255 4.350 -0.067 0.000 0.192 320 E C 1.791 178.344 176.600 -0.078 0.000 0.984 320 E CA 1.138 57.359 56.400 -0.297 0.000 0.806 320 E CB -0.159 29.219 29.700 -0.538 0.000 0.750 320 E HN 0.360 nan 8.360 nan 0.000 0.458 321 A N 0.339 123.263 122.820 0.173 0.000 1.933 321 A HA -0.106 4.174 4.320 -0.067 0.000 0.218 321 A C 2.221 179.906 177.584 0.169 0.000 1.175 321 A CA 1.284 53.517 52.037 0.326 0.000 0.628 321 A CB -0.648 18.643 19.000 0.485 0.000 0.814 321 A HN 0.347 nan 8.150 nan 0.000 0.444 322 L N -1.187 120.097 121.223 0.103 0.000 2.201 322 L HA -0.109 4.191 4.340 -0.067 0.000 0.212 322 L C 2.711 179.619 176.870 0.064 0.000 1.105 322 L CA 1.189 56.069 54.840 0.068 0.000 0.775 322 L CB -0.381 41.688 42.059 0.017 0.000 0.913 322 L HN 0.455 nan 8.230 nan 0.000 0.440 323 R N 0.595 121.128 120.500 0.055 0.000 2.062 323 R HA -0.152 4.148 4.340 -0.067 0.000 0.231 323 R C 2.307 178.511 176.300 -0.161 0.000 1.136 323 R CA 1.492 57.521 56.100 -0.118 0.000 0.948 323 R CB -0.185 29.935 30.300 -0.299 0.000 0.845 323 R HN 0.271 nan 8.270 nan 0.000 0.430 324 L N -1.300 119.766 121.223 -0.262 0.000 2.044 324 L HA -0.086 4.214 4.340 -0.067 0.000 0.205 324 L C 0.524 176.902 176.870 -0.819 0.000 1.075 324 L CA 1.026 55.553 54.840 -0.521 0.000 0.747 324 L CB -0.069 41.720 42.059 -0.451 0.000 0.903 324 L HN 0.267 nan 8.230 nan 0.000 0.435 325 W N 0.288 121.490 121.300 -0.165 0.000 2.104 325 W HA 0.281 4.905 4.660 -0.060 0.000 0.291 325 W C -2.223 174.148 176.519 -0.247 0.000 0.936 325 W CA -1.858 55.263 57.345 -0.374 0.000 1.856 325 W CB 0.459 29.235 29.460 -1.140 0.000 2.036 325 W HN -0.188 nan 8.180 nan 0.000 0.393 326 P HA -0.026 nan 4.420 nan 0.000 0.265 326 P C 1.093 178.442 177.300 0.081 0.000 1.222 326 P CA 0.725 63.847 63.100 0.037 0.000 0.767 326 P CB 1.069 32.774 31.700 0.010 0.000 0.801 327 T N 0.170 114.783 114.554 0.097 0.000 3.113 327 T HA 0.095 4.405 4.350 -0.067 0.000 0.263 327 T C 0.943 175.710 174.700 0.112 0.000 1.143 327 T CA 0.358 62.552 62.100 0.157 0.000 1.090 327 T CB -0.104 68.885 68.868 0.201 0.000 0.922 327 T HN 0.420 nan 8.240 nan 0.000 0.521 328 A N 2.854 125.720 122.820 0.078 0.000 2.938 328 A HA 0.580 4.860 4.320 -0.067 0.000 0.344 328 A C -1.322 176.323 177.584 0.102 0.000 1.142 328 A CA -1.460 50.637 52.037 0.101 0.000 0.841 328 A CB 0.902 19.966 19.000 0.107 0.000 1.083 328 A HN 0.243 nan 8.150 nan 0.000 0.479 329 P HA 0.135 nan 4.420 nan 0.000 0.233 329 P C 0.349 177.694 177.300 0.076 0.000 1.167 329 P CA 1.066 64.215 63.100 0.082 0.000 0.770 329 P CB 0.402 32.165 31.700 0.104 0.000 0.837 330 A N 0.073 122.958 122.820 0.108 0.000 2.486 330 A HA 0.661 4.941 4.320 -0.067 0.000 0.300 330 A C -1.154 176.512 177.584 0.137 0.000 1.048 330 A CA -0.632 51.441 52.037 0.061 0.000 0.696 330 A CB 0.956 19.974 19.000 0.029 0.000 1.278 330 A HN 0.073 nan 8.150 nan 0.000 0.405 331 F N 0.134 120.035 119.950 -0.082 0.000 2.588 331 F HA 0.865 5.351 4.527 -0.068 0.000 0.314 331 F C -0.076 175.639 175.800 -0.142 0.000 1.069 331 F CA -1.088 56.852 58.000 -0.100 0.000 0.931 331 F CB 1.680 40.635 39.000 -0.076 0.000 1.260 331 F HN 0.464 nan 8.300 nan 0.000 0.465 332 S N 2.600 118.289 115.700 -0.017 0.000 2.475 332 S HA 0.859 5.288 4.470 -0.067 0.000 0.298 332 S C -1.040 173.542 174.600 -0.030 0.000 1.119 332 S CA -0.490 57.638 58.200 -0.120 0.000 1.085 332 S CB 0.637 63.765 63.200 -0.119 0.000 1.028 332 S HN 0.692 nan 8.310 nan 0.000 0.489 333 L N 3.839 125.016 121.223 -0.077 0.000 2.309 333 L HA 0.683 4.983 4.340 -0.067 0.000 0.261 333 L C -1.228 175.709 176.870 0.113 0.000 1.021 333 L CA -1.223 53.618 54.840 0.002 0.000 0.823 333 L CB 1.903 43.895 42.059 -0.110 0.000 1.366 333 L HN 0.817 nan 8.230 nan 0.000 0.423 334 Y N -0.186 120.189 120.300 0.124 0.000 2.512 334 Y HA 0.852 5.361 4.550 -0.067 0.000 0.348 334 Y C -0.331 175.715 175.900 0.244 0.000 0.990 334 Y CA -1.459 56.728 58.100 0.145 0.000 1.033 334 Y CB 1.376 39.903 38.460 0.111 0.000 1.259 334 Y HN 0.580 nan 8.280 nan 0.000 0.461 335 A N 3.805 126.797 122.820 0.285 0.000 2.454 335 A HA 0.266 4.546 4.320 -0.067 0.000 0.260 335 A C 0.632 178.174 177.584 -0.069 0.000 1.106 335 A CA -0.511 51.529 52.037 0.005 0.000 0.780 335 A CB 0.263 19.301 19.000 0.064 0.000 1.044 335 A HN 1.005 nan 8.150 nan 0.000 0.498 336 K N 0.746 120.964 120.400 -0.302 0.000 2.103 336 K HA -0.006 4.274 4.320 -0.067 0.000 0.204 336 K C 0.190 176.726 176.600 -0.107 0.000 1.052 336 K CA 1.111 57.296 56.287 -0.169 0.000 0.945 336 K CB 0.111 32.465 32.500 -0.243 0.000 0.722 336 K HN 0.778 nan 8.250 nan 0.000 0.443 337 E N 0.232 120.332 120.200 -0.167 0.000 2.449 337 E HA 0.150 4.460 4.350 -0.067 0.000 0.278 337 E C -1.410 175.119 176.600 -0.117 0.000 0.992 337 E CA -0.762 55.568 56.400 -0.117 0.000 0.807 337 E CB 0.949 30.579 29.700 -0.116 0.000 1.350 337 E HN -0.076 nan 8.360 nan 0.000 0.462 338 D N 1.025 121.382 120.400 -0.072 0.000 2.533 338 D HA 0.223 4.822 4.640 -0.067 0.000 0.236 338 D C -0.103 176.156 176.300 -0.068 0.000 1.137 338 D CA 1.183 55.154 54.000 -0.049 0.000 0.867 338 D CB 0.524 41.305 40.800 -0.032 0.000 1.170 338 D HN 0.246 nan 8.370 nan 0.000 0.474 339 T N 0.255 114.783 114.554 -0.043 0.000 2.786 339 T HA 0.429 4.738 4.350 -0.067 0.000 0.316 339 T C -1.660 173.058 174.700 0.031 0.000 1.503 339 T CA -0.689 61.388 62.100 -0.038 0.000 1.019 339 T CB 0.919 69.710 68.868 -0.129 0.000 1.415 339 T HN -0.014 nan 8.240 nan 0.000 0.496 340 V N 3.313 123.254 119.914 0.046 0.000 2.417 340 V HA 0.624 4.703 4.120 -0.067 0.000 0.291 340 V C -0.340 175.825 176.094 0.117 0.000 1.024 340 V CA -0.826 61.518 62.300 0.073 0.000 0.861 340 V CB 1.396 33.239 31.823 0.033 0.000 0.985 340 V HN 0.784 nan 8.190 nan 0.000 0.436 341 L N 4.413 125.738 121.223 0.171 0.000 2.276 341 L HA 0.714 5.014 4.340 -0.067 0.000 0.286 341 L C 1.166 178.139 176.870 0.172 0.000 1.061 341 L CA 1.355 56.311 54.840 0.193 0.000 0.807 341 L CB 0.902 43.085 42.059 0.206 0.000 1.177 341 L HN 0.956 nan 8.230 nan 0.000 0.429 342 G N 3.211 112.083 108.800 0.120 0.000 2.212 342 G HA2 -0.196 3.724 3.960 -0.067 0.000 0.267 342 G HA3 -0.196 3.724 3.960 -0.067 0.000 0.267 342 G C 1.033 175.944 174.900 0.019 0.000 1.002 342 G CA 0.692 45.844 45.100 0.086 0.000 0.729 342 G HN 1.923 nan 8.290 nan 0.000 0.517 343 G N -1.123 107.678 108.800 0.002 0.000 2.168 343 G HA2 -0.262 3.658 3.960 -0.067 0.000 0.263 343 G HA3 -0.262 3.658 3.960 -0.067 0.000 0.263 343 G C 0.695 175.528 174.900 -0.112 0.000 0.977 343 G CA 1.456 46.533 45.100 -0.038 0.000 0.659 343 G HN 1.113 nan 8.290 nan 0.000 0.533 344 E N -1.830 118.242 120.200 -0.213 0.000 2.505 344 E HA 0.208 4.518 4.350 -0.067 0.000 0.212 344 E C -0.249 176.031 176.600 -0.533 0.000 0.825 344 E CA -0.125 55.993 56.400 -0.469 0.000 1.333 344 E CB 0.685 29.859 29.700 -0.875 0.000 1.319 344 E HN 0.512 nan 8.360 nan 0.000 0.658 345 Y N 2.491 122.803 120.300 0.020 0.000 2.464 345 Y HA 0.354 4.864 4.550 -0.066 0.000 0.326 345 Y C -2.485 173.433 175.900 0.029 0.000 0.969 345 Y CA -2.915 55.198 58.100 0.021 0.000 1.270 345 Y CB 1.073 39.542 38.460 0.015 0.000 1.103 345 Y HN -0.104 nan 8.280 nan 0.000 0.491 346 P HA 0.203 nan 4.420 nan 0.000 0.276 346 P C -0.684 176.676 177.300 0.099 0.000 1.235 346 P CA 0.110 63.263 63.100 0.088 0.000 0.772 346 P CB 0.977 32.708 31.700 0.051 0.000 0.871 347 L N 2.181 123.458 121.223 0.090 0.000 2.323 347 L HA 0.531 4.831 4.340 -0.067 0.000 0.265 347 L C 0.540 177.441 176.870 0.052 0.000 1.012 347 L CA -0.896 53.997 54.840 0.089 0.000 0.820 347 L CB 1.992 44.137 42.059 0.143 0.000 1.334 347 L HN 0.254 nan 8.230 nan 0.000 0.427 348 E N 0.566 120.794 120.200 0.047 0.000 2.222 348 E HA 0.274 4.583 4.350 -0.067 0.000 0.267 348 E C -0.917 175.700 176.600 0.028 0.000 0.963 348 E CA -1.011 55.404 56.400 0.025 0.000 0.837 348 E CB 1.815 31.527 29.700 0.020 0.000 1.183 348 E HN 0.270 nan 8.360 nan 0.000 0.403 349 K N 0.814 121.218 120.400 0.007 0.000 2.491 349 K HA -0.050 4.230 4.320 -0.067 0.000 0.279 349 K C 0.612 177.239 176.600 0.044 0.000 1.026 349 K CA 1.336 57.632 56.287 0.015 0.000 1.070 349 K CB -0.046 32.447 32.500 -0.013 0.000 0.887 349 K HN 0.774 nan 8.250 nan 0.000 0.481 350 G N 3.529 112.402 108.800 0.121 0.000 2.241 350 G HA2 -0.215 3.704 3.960 -0.067 0.000 0.244 350 G HA3 -0.215 3.704 3.960 -0.067 0.000 0.244 350 G C -0.298 174.675 174.900 0.123 0.000 0.998 350 G CA 0.191 45.352 45.100 0.101 0.000 0.621 350 G HN 0.730 nan 8.290 nan 0.000 0.519 351 D N 1.372 121.840 120.400 0.114 0.000 2.455 351 D HA 0.412 5.012 4.640 -0.067 0.000 0.241 351 D C 0.623 176.996 176.300 0.121 0.000 1.138 351 D CA 0.393 54.449 54.000 0.093 0.000 0.877 351 D CB 1.037 41.884 40.800 0.077 0.000 1.187 351 D HN 0.650 nan 8.370 nan 0.000 0.451 352 E N 1.962 122.194 120.200 0.054 0.000 2.266 352 E HA 0.426 4.736 4.350 -0.067 0.000 0.277 352 E C -0.999 175.536 176.600 -0.108 0.000 1.018 352 E CA -0.618 55.787 56.400 0.008 0.000 0.840 352 E CB 0.700 30.387 29.700 -0.022 0.000 1.082 352 E HN 0.325 nan 8.360 nan 0.000 0.395 353 L N 3.797 124.912 121.223 -0.179 0.000 2.362 353 L HA 0.493 4.793 4.340 -0.067 0.000 0.271 353 L C -0.380 176.238 176.870 -0.421 0.000 1.002 353 L CA -1.065 53.576 54.840 -0.332 0.000 0.818 353 L CB 1.887 43.697 42.059 -0.415 0.000 1.298 353 L HN 0.545 nan 8.230 nan 0.000 0.420 354 M N 2.915 122.171 119.600 -0.572 0.000 2.243 354 M HA 0.379 4.818 4.480 -0.067 0.000 0.324 354 M C -0.781 175.181 176.300 -0.563 0.000 1.031 354 M CA -0.645 54.278 55.300 -0.628 0.000 0.949 354 M CB 2.050 34.054 32.600 -0.992 0.000 1.615 354 M HN 0.170 nan 8.290 nan 0.000 0.430 355 V N 4.966 124.486 119.914 -0.657 0.000 2.385 355 V HA 0.205 4.285 4.120 -0.067 0.000 0.269 355 V C -0.082 175.781 176.094 -0.385 0.000 1.043 355 V CA -0.626 61.289 62.300 -0.641 0.000 0.906 355 V CB 1.261 32.388 31.823 -1.160 0.000 0.995 355 V HN 0.565 nan 8.190 nan 0.000 0.467 356 L N 6.951 128.050 121.223 -0.207 0.000 2.358 356 L HA 0.419 4.718 4.340 -0.067 0.000 0.274 356 L C 1.029 177.817 176.870 -0.136 0.000 1.136 356 L CA 0.441 55.226 54.840 -0.092 0.000 0.970 356 L CB 0.172 42.229 42.059 -0.003 0.000 1.314 356 L HN 0.576 nan 8.230 nan 0.000 0.427 357 I N 4.455 124.930 120.570 -0.158 0.000 2.151 357 I HA -0.226 3.903 4.170 -0.067 0.000 0.243 357 I C -0.529 175.339 176.117 -0.414 0.000 1.080 357 I CA 1.229 62.347 61.300 -0.303 0.000 1.339 357 I CB -1.223 36.635 38.000 -0.238 0.000 1.039 357 I HN 0.480 nan 8.210 nan 0.000 0.409 358 P HA -0.194 nan 4.420 nan 0.000 0.218 358 P C 1.599 178.784 177.300 -0.191 0.000 1.148 358 P CA 1.364 64.320 63.100 -0.240 0.000 0.822 358 P CB 0.038 31.626 31.700 -0.187 0.000 0.784 359 Q N -0.941 118.786 119.800 -0.121 0.000 2.187 359 Q HA -0.052 4.248 4.340 -0.067 0.000 0.199 359 Q C 1.910 177.900 176.000 -0.018 0.000 0.957 359 Q CA 0.683 56.454 55.803 -0.053 0.000 0.857 359 Q CB -1.127 27.606 28.738 -0.008 0.000 0.929 359 Q HN 0.056 nan 8.270 nan 0.000 0.453 360 L N -0.000 121.193 121.223 -0.049 0.000 2.042 360 L HA -0.188 4.112 4.340 -0.067 0.000 0.210 360 L C 1.426 178.435 176.870 0.232 0.000 1.076 360 L CA 1.983 56.852 54.840 0.049 0.000 0.749 360 L CB -0.588 41.454 42.059 -0.028 0.000 0.893 360 L HN 0.328 nan 8.230 nan 0.000 0.432 361 H N -0.394 118.711 119.070 0.058 0.000 2.556 361 H HA 0.154 4.669 4.556 -0.068 0.000 0.268 361 H C 1.446 176.603 175.328 -0.284 0.000 0.996 361 H CA 0.515 56.515 56.048 -0.080 0.000 1.157 361 H CB -0.105 29.546 29.762 -0.185 0.000 1.355 361 H HN 0.398 nan 8.280 nan 0.000 0.597 362 R N 0.338 120.847 120.500 0.015 0.000 2.509 362 R HA 0.034 4.334 4.340 -0.067 0.000 0.300 362 R C -0.138 176.241 176.300 0.130 0.000 0.985 362 R CA -0.185 55.909 56.100 -0.011 0.000 1.092 362 R CB 0.680 30.944 30.300 -0.061 0.000 1.237 362 R HN 0.030 nan 8.270 nan 0.000 0.546 363 D N 1.762 122.326 120.400 0.274 0.000 2.346 363 D HA -0.019 4.581 4.640 -0.067 0.000 0.267 363 D C 0.591 177.046 176.300 0.259 0.000 1.320 363 D CA 0.425 54.569 54.000 0.240 0.000 0.951 363 D CB 0.790 41.727 40.800 0.228 0.000 1.079 363 D HN 0.002 nan 8.370 nan 0.000 0.509 364 K N 1.409 121.902 120.400 0.154 0.000 2.211 364 K HA -0.145 4.135 4.320 -0.067 0.000 0.204 364 K C 1.775 178.422 176.600 0.079 0.000 1.047 364 K CA 1.528 57.887 56.287 0.120 0.000 0.935 364 K CB -0.086 32.458 32.500 0.074 0.000 0.728 364 K HN 0.531 nan 8.250 nan 0.000 0.452 365 T N -1.107 113.479 114.554 0.053 0.000 3.113 365 T HA 0.013 4.323 4.350 -0.067 0.000 0.263 365 T C 1.643 176.313 174.700 -0.050 0.000 1.143 365 T CA 0.444 62.548 62.100 0.007 0.000 1.090 365 T CB 0.049 68.922 68.868 0.008 0.000 0.922 365 T HN -0.029 nan 8.240 nan 0.000 0.521 366 I N -1.416 119.103 120.570 -0.085 0.000 3.194 366 I HA 0.281 4.411 4.170 -0.067 0.000 0.271 366 I C 1.391 177.260 176.117 -0.414 0.000 1.150 366 I CA 0.369 61.475 61.300 -0.323 0.000 1.440 366 I CB -0.578 37.097 38.000 -0.542 0.000 1.276 366 I HN 0.329 nan 8.210 nan 0.000 0.457 367 W N 1.742 123.015 121.300 -0.045 0.000 3.114 367 W HA 0.455 5.078 4.660 -0.062 0.000 0.279 367 W C 1.229 177.705 176.519 -0.071 0.000 1.277 367 W CA 0.830 58.128 57.345 -0.079 0.000 1.630 367 W CB 0.208 29.623 29.460 -0.075 0.000 1.087 367 W HN 0.223 nan 8.180 nan 0.000 0.637 368 G N 0.786 109.657 108.800 0.118 0.000 2.566 368 G HA2 -0.239 3.681 3.960 -0.067 0.000 0.599 368 G HA3 -0.239 3.681 3.960 -0.067 0.000 0.599 368 G C -0.149 174.795 174.900 0.074 0.000 1.292 368 G CA -0.206 44.933 45.100 0.065 0.000 0.922 368 G HN -0.032 nan 8.290 nan 0.000 0.514 369 D N 0.238 120.666 120.400 0.047 0.000 2.289 369 D HA 0.062 4.662 4.640 -0.067 0.000 0.207 369 D C 1.703 178.025 176.300 0.037 0.000 0.966 369 D CA 1.265 55.289 54.000 0.040 0.000 0.868 369 D CB -0.028 40.790 40.800 0.029 0.000 0.943 369 D HN 0.590 nan 8.370 nan 0.000 0.514 370 D N 0.868 121.289 120.400 0.034 0.000 2.663 370 D HA -0.077 4.523 4.640 -0.067 0.000 0.243 370 D C 1.750 178.054 176.300 0.008 0.000 1.218 370 D CA -0.054 53.960 54.000 0.023 0.000 0.846 370 D CB -0.475 40.337 40.800 0.020 0.000 1.014 370 D HN 0.130 nan 8.370 nan 0.000 0.476 371 V N -2.027 117.891 119.914 0.008 0.000 2.594 371 V HA -0.182 3.898 4.120 -0.067 0.000 0.253 371 V C 1.708 177.753 176.094 -0.082 0.000 1.069 371 V CA 1.229 63.505 62.300 -0.041 0.000 1.082 371 V CB -0.443 31.362 31.823 -0.030 0.000 0.680 371 V HN 0.045 nan 8.190 nan 0.000 0.469 372 E N 0.292 120.473 120.200 -0.032 0.000 2.435 372 E HA 0.069 4.379 4.350 -0.067 0.000 0.195 372 E C 0.637 177.249 176.600 0.021 0.000 1.029 372 E CA 0.141 56.535 56.400 -0.010 0.000 0.865 372 E CB -0.041 29.683 29.700 0.039 0.000 0.833 372 E HN 0.723 nan 8.360 nan 0.000 0.510 373 E N 0.328 120.533 120.200 0.009 0.000 2.343 373 E HA 0.088 4.398 4.350 -0.067 0.000 0.269 373 E C -0.441 176.158 176.600 -0.001 0.000 1.047 373 E CA -0.528 55.898 56.400 0.042 0.000 0.874 373 E CB 0.575 30.298 29.700 0.037 0.000 1.033 373 E HN -0.057 nan 8.360 nan 0.000 0.409 374 F N 2.912 122.794 119.950 -0.113 0.000 2.405 374 F HA 0.181 4.670 4.527 -0.063 0.000 0.358 374 F C 0.425 176.171 175.800 -0.091 0.000 1.151 374 F CA -0.242 57.630 58.000 -0.212 0.000 1.161 374 F CB 0.226 39.089 39.000 -0.228 0.000 1.245 374 F HN 0.191 nan 8.300 nan 0.000 0.545 375 R N 8.014 128.207 120.500 -0.511 0.000 2.576 375 R HA 0.350 4.649 4.340 -0.067 0.000 0.283 375 R C -2.364 173.707 176.300 -0.381 0.000 1.493 375 R CA -1.629 54.278 56.100 -0.322 0.000 1.170 375 R CB 1.064 31.285 30.300 -0.130 0.000 1.189 375 R HN 0.268 nan 8.270 nan 0.000 0.542 376 P HA -0.155 nan 4.420 nan 0.000 0.218 376 P C 0.205 177.440 177.300 -0.108 0.000 1.146 376 P CA 1.101 63.975 63.100 -0.376 0.000 0.813 376 P CB 0.372 31.722 31.700 -0.583 0.000 0.778 377 E N -0.585 119.597 120.200 -0.029 0.000 2.331 377 E HA -0.168 4.142 4.350 -0.067 0.000 0.199 377 E C 1.897 178.480 176.600 -0.028 0.000 1.008 377 E CA 0.744 57.166 56.400 0.037 0.000 0.843 377 E CB -0.591 29.147 29.700 0.063 0.000 0.761 377 E HN 0.274 nan 8.360 nan 0.000 0.507 378 R N -0.639 119.804 120.500 -0.096 0.000 2.159 378 R HA -0.110 4.190 4.340 -0.067 0.000 0.237 378 R C 0.811 176.865 176.300 -0.412 0.000 1.131 378 R CA 0.967 56.931 56.100 -0.227 0.000 0.982 378 R CB -0.188 29.927 30.300 -0.308 0.000 0.868 378 R HN 0.211 nan 8.270 nan 0.000 0.453 379 F N 0.228 120.110 119.950 -0.114 0.000 2.645 379 F HA 0.138 4.624 4.527 -0.068 0.000 0.300 379 F C 2.300 178.057 175.800 -0.071 0.000 1.115 379 F CA 0.358 58.285 58.000 -0.122 0.000 1.355 379 F CB -0.225 38.661 39.000 -0.190 0.000 1.026 379 F HN 0.117 nan 8.300 nan 0.000 0.536 380 E N 0.531 120.755 120.200 0.041 0.000 2.085 380 E HA -0.218 4.092 4.350 -0.067 0.000 0.194 380 E C 0.947 177.567 176.600 0.033 0.000 0.994 380 E CA 1.503 57.933 56.400 0.051 0.000 0.801 380 E CB -0.440 29.281 29.700 0.035 0.000 0.743 380 E HN 0.269 nan 8.360 nan 0.000 0.453 381 N N 0.057 118.754 118.700 -0.006 0.000 2.706 381 N HA 0.254 4.954 4.740 -0.067 0.000 0.240 381 N C -2.351 173.146 175.510 -0.021 0.000 1.039 381 N CA -2.449 50.594 53.050 -0.012 0.000 0.888 381 N CB 1.729 40.197 38.487 -0.031 0.000 1.128 381 N HN -0.120 nan 8.380 nan 0.000 0.512 382 P HA -0.052 nan 4.420 nan 0.000 0.219 382 P C 0.590 177.898 177.300 0.013 0.000 1.146 382 P CA 0.991 64.117 63.100 0.044 0.000 0.808 382 P CB 0.363 32.117 31.700 0.089 0.000 0.779 383 S N -0.977 114.722 115.700 -0.002 0.000 2.607 383 S HA 0.120 4.550 4.470 -0.067 0.000 0.224 383 S C 1.770 176.342 174.600 -0.048 0.000 0.969 383 S CA 0.698 58.890 58.200 -0.014 0.000 0.927 383 S CB -0.465 62.730 63.200 -0.008 0.000 0.772 383 S HN 0.175 nan 8.310 nan 0.000 0.533 384 A N 0.938 123.712 122.820 -0.077 0.000 2.195 384 A HA 0.291 4.571 4.320 -0.067 0.000 0.210 384 A C 0.667 178.145 177.584 -0.176 0.000 1.165 384 A CA 0.052 52.020 52.037 -0.116 0.000 0.806 384 A CB -0.005 18.921 19.000 -0.124 0.000 0.847 384 A HN 0.343 nan 8.150 nan 0.000 0.482 385 I N 2.403 122.865 120.570 -0.180 0.000 2.471 385 I HA 0.185 4.315 4.170 -0.067 0.000 0.286 385 I C -2.186 173.833 176.117 -0.163 0.000 1.079 385 I CA -2.110 59.039 61.300 -0.252 0.000 1.398 385 I CB 0.062 37.952 38.000 -0.184 0.000 1.403 385 I HN 0.085 nan 8.210 nan 0.000 0.530 386 P HA 0.035 nan 4.420 nan 0.000 0.269 386 P C -0.179 177.079 177.300 -0.070 0.000 1.209 386 P CA -0.364 62.662 63.100 -0.123 0.000 0.776 386 P CB 0.584 32.201 31.700 -0.138 0.000 0.876 387 Q N 1.519 121.267 119.800 -0.086 0.000 2.304 387 Q HA -0.116 4.184 4.340 -0.067 0.000 0.301 387 Q C 0.213 176.128 176.000 -0.141 0.000 1.063 387 Q CA 0.470 56.161 55.803 -0.188 0.000 0.947 387 Q CB -0.064 28.524 28.738 -0.250 0.000 1.201 387 Q HN 0.544 nan 8.270 nan 0.000 0.389 388 H N 0.259 119.403 119.070 0.124 0.000 3.047 388 H HA -0.252 4.264 4.556 -0.067 0.000 0.263 388 H C 0.510 175.948 175.328 0.184 0.000 1.168 388 H CA 0.896 57.034 56.048 0.150 0.000 1.152 388 H CB -1.790 28.039 29.762 0.112 0.000 1.278 388 H HN 0.652 nan 8.280 nan 0.000 0.339 389 A N -0.141 122.835 122.820 0.261 0.000 2.030 389 A HA 0.222 4.502 4.320 -0.067 0.000 0.215 389 A C 0.673 178.645 177.584 0.647 0.000 1.164 389 A CA 0.706 52.927 52.037 0.307 0.000 0.697 389 A CB 0.337 19.341 19.000 0.008 0.000 0.827 389 A HN 0.193 nan 8.150 nan 0.000 0.457 390 F N 0.542 120.754 119.950 0.438 0.000 2.577 390 F HA 0.491 4.977 4.527 -0.069 0.000 0.344 390 F C -0.550 175.520 175.800 0.450 0.000 1.145 390 F CA -0.896 57.396 58.000 0.486 0.000 0.996 390 F CB 1.374 40.631 39.000 0.428 0.000 1.248 390 F HN -0.166 nan 8.300 nan 0.000 0.447 391 K N 7.498 128.075 120.400 0.295 0.000 3.271 391 K HA 0.227 4.507 4.320 -0.067 0.000 0.192 391 K C -2.364 174.204 176.600 -0.053 0.000 1.108 391 K CA -1.053 55.298 56.287 0.107 0.000 0.902 391 K CB 0.929 33.581 32.500 0.253 0.000 0.889 391 K HN 0.372 nan 8.250 nan 0.000 0.520 392 P HA -0.110 nan 4.420 nan 0.000 0.226 392 P C 0.378 177.361 177.300 -0.528 0.000 1.153 392 P CA 0.842 63.699 63.100 -0.405 0.000 0.777 392 P CB 0.099 31.416 31.700 -0.638 0.000 0.794 393 Y N -0.111 120.123 120.300 -0.110 0.000 2.571 393 Y HA 0.391 4.902 4.550 -0.065 0.000 0.275 393 Y C 1.752 177.536 175.900 -0.195 0.000 1.179 393 Y CA 0.232 58.276 58.100 -0.095 0.000 1.242 393 Y CB 0.039 38.473 38.460 -0.044 0.000 1.126 393 Y HN 0.066 nan 8.280 nan 0.000 0.524 394 G N 1.378 110.003 108.800 -0.292 0.000 2.593 394 G HA2 -0.290 3.630 3.960 -0.067 0.000 0.237 394 G HA3 -0.290 3.630 3.960 -0.067 0.000 0.237 394 G C -0.903 173.760 174.900 -0.394 0.000 1.312 394 G CA -0.292 44.326 45.100 -0.803 0.000 0.896 394 G HN 0.377 nan 8.290 nan 0.000 0.574 395 N N 0.349 118.831 118.700 -0.363 0.000 2.229 395 N HA 0.542 5.242 4.740 -0.067 0.000 0.298 395 N C 0.887 176.403 175.510 0.010 0.000 1.114 395 N CA 1.030 54.049 53.050 -0.051 0.000 0.776 395 N CB 1.637 40.154 38.487 0.049 0.000 1.501 395 N HN 2.379 nan 8.380 nan 0.000 0.474 396 G N 2.610 111.461 108.800 0.085 0.000 2.596 396 G HA2 -0.400 3.520 3.960 -0.067 0.000 0.295 396 G HA3 -0.400 3.520 3.960 -0.067 0.000 0.295 396 G C 0.695 175.655 174.900 0.099 0.000 1.240 396 G CA 0.903 46.060 45.100 0.095 0.000 0.985 396 G HN 0.806 nan 8.290 nan 0.000 0.555 397 Q N -0.196 119.660 119.800 0.093 0.000 2.364 397 Q HA 0.056 4.356 4.340 -0.067 0.000 0.207 397 Q C 1.775 177.870 176.000 0.158 0.000 0.970 397 Q CA 1.388 57.281 55.803 0.149 0.000 0.888 397 Q CB 0.078 28.889 28.738 0.120 0.000 0.951 397 Q HN 0.421 nan 8.270 nan 0.000 0.469 398 R N 0.585 121.107 120.500 0.037 0.000 2.515 398 R HA 0.421 4.721 4.340 -0.067 0.000 0.294 398 R C -0.022 176.289 176.300 0.018 0.000 1.021 398 R CA 0.316 56.421 56.100 0.009 0.000 1.081 398 R CB 0.217 30.434 30.300 -0.138 0.000 1.263 398 R HN 0.321 nan 8.270 nan 0.000 0.557 399 A N 0.299 123.148 122.820 0.047 0.000 2.280 399 A HA 0.133 4.413 4.320 -0.067 0.000 0.268 399 A C 0.197 177.819 177.584 0.064 0.000 1.111 399 A CA -0.420 51.626 52.037 0.016 0.000 0.814 399 A CB 0.391 19.419 19.000 0.046 0.000 1.093 399 A HN 0.435 nan 8.150 nan 0.000 0.498 400 C N 1.359 120.700 119.300 0.068 0.000 2.638 400 C HA 0.148 4.568 4.460 -0.067 0.000 0.410 400 C C 1.734 176.698 174.990 -0.044 0.000 1.404 400 C CA 0.134 59.187 59.018 0.057 0.000 1.651 400 C CB -1.986 25.855 27.740 0.168 0.000 2.495 400 C HN 0.742 nan 8.230 nan 0.000 0.606 401 I N 4.562 125.053 120.570 -0.131 0.000 2.676 401 I HA 0.068 4.197 4.170 -0.067 0.000 0.259 401 I C 2.065 177.867 176.117 -0.523 0.000 1.194 401 I CA 1.549 62.657 61.300 -0.321 0.000 1.473 401 I CB -0.050 37.674 38.000 -0.460 0.000 1.096 401 I HN 0.934 nan 8.210 nan 0.000 0.443 402 G N -0.134 108.406 108.800 -0.432 0.000 3.026 402 G HA2 -0.143 3.777 3.960 -0.067 0.000 0.208 402 G HA3 -0.143 3.777 3.960 -0.067 0.000 0.208 402 G C 1.300 176.197 174.900 -0.006 0.000 1.169 402 G CA -0.019 44.949 45.100 -0.221 0.000 0.788 402 G HN 0.455 nan 8.290 nan 0.000 0.533 403 Q N -0.129 119.578 119.800 -0.155 0.000 2.096 403 Q HA -0.225 4.075 4.340 -0.067 0.000 0.204 403 Q C 2.365 178.263 176.000 -0.170 0.000 0.982 403 Q CA 1.708 57.247 55.803 -0.440 0.000 0.850 403 Q CB -0.007 28.217 28.738 -0.856 0.000 0.901 403 Q HN 0.402 nan 8.270 nan 0.000 0.422 404 Q N -0.215 119.589 119.800 0.008 0.000 2.084 404 Q HA -0.121 4.179 4.340 -0.067 0.000 0.202 404 Q C 1.623 177.766 176.000 0.238 0.000 0.978 404 Q CA 1.514 57.390 55.803 0.121 0.000 0.844 404 Q CB -0.502 28.330 28.738 0.158 0.000 0.898 404 Q HN 0.426 nan 8.270 nan 0.000 0.426 405 F N 0.732 120.772 119.950 0.151 0.000 2.102 405 F HA -0.168 4.318 4.527 -0.068 0.000 0.298 405 F C 2.021 177.928 175.800 0.177 0.000 1.105 405 F CA 1.373 59.482 58.000 0.182 0.000 1.239 405 F CB -0.548 38.554 39.000 0.170 0.000 0.991 405 F HN 0.068 nan 8.300 nan 0.000 0.474 406 A N 0.063 123.144 122.820 0.435 0.000 1.902 406 A HA -0.175 4.104 4.320 -0.067 0.000 0.217 406 A C 2.102 179.836 177.584 0.250 0.000 1.181 406 A CA 1.811 54.059 52.037 0.352 0.000 0.623 406 A CB -1.254 17.951 19.000 0.342 0.000 0.818 406 A HN 0.478 nan 8.150 nan 0.000 0.443 407 L N -1.168 120.181 121.223 0.210 0.000 2.109 407 L HA -0.075 4.225 4.340 -0.067 0.000 0.207 407 L C 2.278 179.231 176.870 0.139 0.000 1.086 407 L CA 2.643 57.586 54.840 0.171 0.000 0.760 407 L CB -0.804 41.340 42.059 0.142 0.000 0.910 407 L HN 0.606 nan 8.230 nan 0.000 0.437 408 H N -0.638 118.469 119.070 0.061 0.000 2.321 408 H HA -0.200 4.316 4.556 -0.067 0.000 0.300 408 H C 2.173 177.511 175.328 0.016 0.000 1.087 408 H CA 2.019 58.085 56.048 0.030 0.000 1.319 408 H CB 0.109 29.893 29.762 0.037 0.000 1.379 408 H HN 0.501 nan 8.280 nan 0.000 0.501 409 E N 0.431 120.661 120.200 0.050 0.000 2.049 409 E HA -0.201 4.109 4.350 -0.067 0.000 0.198 409 E C 2.243 178.856 176.600 0.021 0.000 1.007 409 E CA 1.821 58.221 56.400 0.001 0.000 0.809 409 E CB -0.692 29.035 29.700 0.046 0.000 0.749 409 E HN 0.526 nan 8.360 nan 0.000 0.450 410 A N -0.498 122.367 122.820 0.076 0.000 1.969 410 A HA -0.118 4.161 4.320 -0.067 0.000 0.218 410 A C 2.448 180.066 177.584 0.056 0.000 1.169 410 A CA 1.940 54.033 52.037 0.092 0.000 0.635 410 A CB -0.916 18.167 19.000 0.138 0.000 0.810 410 A HN 0.401 nan 8.150 nan 0.000 0.445 411 T N 0.110 114.672 114.554 0.014 0.000 2.770 411 T HA -0.097 4.213 4.350 -0.067 0.000 0.263 411 T C 1.853 176.528 174.700 -0.043 0.000 1.039 411 T CA 1.386 63.478 62.100 -0.014 0.000 1.142 411 T CB -0.373 68.466 68.868 -0.048 0.000 0.868 411 T HN 0.341 nan 8.240 nan 0.000 0.435 412 L N 1.559 122.710 121.223 -0.119 0.000 1.989 412 L HA -0.073 4.226 4.340 -0.067 0.000 0.211 412 L C 2.406 179.269 176.870 -0.012 0.000 1.071 412 L CA 1.764 56.544 54.840 -0.100 0.000 0.749 412 L CB -0.875 41.089 42.059 -0.159 0.000 0.890 412 L HN 0.080 nan 8.230 nan 0.000 0.431 413 V N -0.648 119.268 119.914 0.003 0.000 2.358 413 V HA -0.223 3.857 4.120 -0.067 0.000 0.246 413 V C 2.475 178.619 176.094 0.084 0.000 1.047 413 V CA 1.565 63.885 62.300 0.033 0.000 1.035 413 V CB -0.677 31.166 31.823 0.033 0.000 0.658 413 V HN 0.498 nan 8.190 nan 0.000 0.452 414 L N 1.378 122.659 121.223 0.097 0.000 2.093 414 L HA 0.026 4.325 4.340 -0.067 0.000 0.208 414 L C 2.339 179.300 176.870 0.152 0.000 1.085 414 L CA 2.264 57.185 54.840 0.135 0.000 0.755 414 L CB -1.389 40.745 42.059 0.124 0.000 0.904 414 L HN 0.273 nan 8.230 nan 0.000 0.435 415 G N -0.585 108.281 108.800 0.110 0.000 2.459 415 G HA2 -0.335 3.585 3.960 -0.067 0.000 0.217 415 G HA3 -0.335 3.585 3.960 -0.067 0.000 0.217 415 G C 1.565 176.543 174.900 0.130 0.000 1.183 415 G CA 1.233 46.395 45.100 0.103 0.000 0.776 415 G HN 0.405 nan 8.290 nan 0.000 0.552 416 M N -0.237 119.448 119.600 0.142 0.000 2.080 416 M HA -0.024 4.416 4.480 -0.067 0.000 0.260 416 M C 2.794 179.296 176.300 0.336 0.000 1.068 416 M CA 1.525 56.957 55.300 0.219 0.000 1.109 416 M CB -0.395 32.311 32.600 0.177 0.000 1.342 416 M HN 0.219 nan 8.290 nan 0.000 0.405 417 M N 0.071 119.891 119.600 0.366 0.000 2.082 417 M HA -0.259 4.180 4.480 -0.067 0.000 0.258 417 M C 2.049 178.756 176.300 0.679 0.000 1.069 417 M CA 1.786 57.473 55.300 0.645 0.000 1.102 417 M CB -0.642 32.313 32.600 0.592 0.000 1.336 417 M HN 0.272 nan 8.290 nan 0.000 0.404 418 L N -0.415 121.072 121.223 0.441 0.000 2.217 418 L HA -0.145 4.154 4.340 -0.067 0.000 0.211 418 L C 2.526 179.507 176.870 0.184 0.000 1.107 418 L CA 0.891 55.952 54.840 0.369 0.000 0.783 418 L CB -0.611 41.602 42.059 0.257 0.000 0.919 418 L HN 0.331 nan 8.230 nan 0.000 0.442 419 K N -0.556 119.881 120.400 0.061 0.000 2.062 419 K HA -0.158 4.122 4.320 -0.067 0.000 0.205 419 K C 2.002 178.404 176.600 -0.330 0.000 1.051 419 K CA 1.195 57.382 56.287 -0.166 0.000 0.941 419 K CB 0.009 32.327 32.500 -0.304 0.000 0.719 419 K HN 0.373 nan 8.250 nan 0.000 0.440 420 H N -1.445 117.541 119.070 -0.140 0.000 2.547 420 H HA 0.124 4.640 4.556 -0.067 0.000 0.272 420 H C -0.101 174.736 175.328 -0.819 0.000 0.971 420 H CA 0.538 56.274 56.048 -0.520 0.000 1.245 420 H CB 0.348 29.650 29.762 -0.768 0.000 1.440 420 H HN 0.035 nan 8.280 nan 0.000 0.540 421 F N 0.368 120.343 119.950 0.042 0.000 2.603 421 F HA 0.308 4.796 4.527 -0.065 0.000 0.317 421 F C 0.096 175.727 175.800 -0.282 0.000 1.066 421 F CA -1.167 56.701 58.000 -0.220 0.000 0.941 421 F CB 1.558 40.183 39.000 -0.624 0.000 1.291 421 F HN -0.238 nan 8.300 nan 0.000 0.472 422 D N 0.753 121.083 120.400 -0.116 0.000 2.181 422 D HA 0.456 5.056 4.640 -0.067 0.000 0.248 422 D C -1.158 174.986 176.300 -0.260 0.000 1.020 422 D CA 0.029 53.996 54.000 -0.055 0.000 0.891 422 D CB 1.777 42.578 40.800 0.003 0.000 1.187 422 D HN 0.166 nan 8.370 nan 0.000 0.443 423 F N 0.439 120.441 119.950 0.085 0.000 2.546 423 F HA 0.284 4.771 4.527 -0.066 0.000 0.320 423 F C 0.560 176.371 175.800 0.018 0.000 1.076 423 F CA -0.815 57.201 58.000 0.027 0.000 0.928 423 F CB 2.112 41.136 39.000 0.041 0.000 1.189 423 F HN 0.084 nan 8.300 nan 0.000 0.465 424 E N 1.554 121.857 120.200 0.172 0.000 2.199 424 E HA 0.138 4.447 4.350 -0.067 0.000 0.265 424 E C -1.577 175.127 176.600 0.174 0.000 0.882 424 E CA -0.708 55.770 56.400 0.129 0.000 0.759 424 E CB 1.401 31.140 29.700 0.063 0.000 1.148 424 E HN 0.561 nan 8.360 nan 0.000 0.412 425 D N 3.773 124.270 120.400 0.163 0.000 2.551 425 D HA -0.041 4.558 4.640 -0.067 0.000 0.223 425 D C 1.122 177.501 176.300 0.131 0.000 1.144 425 D CA -0.015 54.086 54.000 0.168 0.000 1.025 425 D CB 0.036 40.920 40.800 0.139 0.000 1.085 425 D HN 0.574 nan 8.370 nan 0.000 0.506 426 H N 0.932 120.006 119.070 0.006 0.000 2.491 426 H HA -0.088 4.432 4.556 -0.060 0.000 0.290 426 H C 1.103 176.426 175.328 -0.009 0.000 1.050 426 H CA 1.549 57.590 56.048 -0.012 0.000 1.309 426 H CB -0.706 29.033 29.762 -0.039 0.000 1.392 426 H HN 0.328 nan 8.280 nan 0.000 0.554 427 T N -2.611 111.647 114.554 -0.492 0.000 3.069 427 T HA 0.039 4.349 4.350 -0.067 0.000 0.252 427 T C 0.621 175.264 174.700 -0.096 0.000 1.053 427 T CA 0.174 62.082 62.100 -0.320 0.000 0.964 427 T CB -0.532 68.124 68.868 -0.352 0.000 1.005 427 T HN 0.367 nan 8.240 nan 0.000 0.532 428 N N 1.001 119.686 118.700 -0.025 0.000 2.714 428 N HA -0.235 4.465 4.740 -0.067 0.000 0.253 428 N C -0.500 175.046 175.510 0.061 0.000 1.024 428 N CA 0.209 53.275 53.050 0.026 0.000 0.726 428 N CB -2.422 36.064 38.487 -0.003 0.000 0.908 428 N HN 0.773 nan 8.380 nan 0.000 0.542 429 Y N 0.778 121.083 120.300 0.007 0.000 2.895 429 Y HA 0.071 4.613 4.550 -0.014 0.000 0.334 429 Y C 0.693 176.632 175.900 0.065 0.000 1.261 429 Y CA 0.336 58.467 58.100 0.052 0.000 1.560 429 Y CB 0.455 39.034 38.460 0.198 0.000 1.253 429 Y HN 0.398 nan 8.280 nan 0.000 0.582 430 E N 6.597 126.411 120.200 -0.643 0.000 2.081 430 E HA 0.301 4.611 4.350 -0.067 0.000 0.276 430 E C -1.496 174.456 176.600 -1.080 0.000 0.950 430 E CA -0.874 55.165 56.400 -0.602 0.000 0.776 430 E CB 0.512 30.022 29.700 -0.317 0.000 1.094 430 E HN 0.720 nan 8.360 nan 0.000 0.402 431 L N 4.404 125.158 121.223 -0.781 0.000 2.601 431 L HA 0.175 4.475 4.340 -0.067 0.000 0.277 431 L C -0.806 175.788 176.870 -0.460 0.000 1.219 431 L CA 1.135 55.548 54.840 -0.712 0.000 0.915 431 L CB 0.441 42.195 42.059 -0.508 0.000 1.160 431 L HN 0.647 nan 8.230 nan 0.000 0.494 432 D N 5.457 125.664 120.400 -0.322 0.000 2.476 432 D HA 0.281 4.881 4.640 -0.067 0.000 0.251 432 D C -0.870 175.318 176.300 -0.187 0.000 1.291 432 D CA -0.234 53.645 54.000 -0.202 0.000 0.939 432 D CB 0.579 41.305 40.800 -0.123 0.000 1.221 432 D HN 0.438 nan 8.370 nan 0.000 0.567 433 I N 3.388 123.817 120.570 -0.236 0.000 2.301 433 I HA 0.204 4.334 4.170 -0.067 0.000 0.292 433 I C 0.751 176.784 176.117 -0.141 0.000 1.046 433 I CA -0.593 60.564 61.300 -0.238 0.000 1.282 433 I CB 0.947 38.693 38.000 -0.424 0.000 1.409 433 I HN 0.096 nan 8.210 nan 0.000 0.484 434 K N 7.114 127.452 120.400 -0.103 0.000 2.205 434 K HA 0.328 4.607 4.320 -0.067 0.000 0.279 434 K C -0.539 176.043 176.600 -0.030 0.000 1.027 434 K CA -0.398 55.853 56.287 -0.059 0.000 0.932 434 K CB 0.880 33.350 32.500 -0.051 0.000 1.032 434 K HN 0.539 nan 8.250 nan 0.000 0.466 435 E N 2.573 122.765 120.200 -0.012 0.000 2.171 435 E HA 0.201 4.511 4.350 -0.067 0.000 0.271 435 E C -0.319 176.296 176.600 0.024 0.000 0.916 435 E CA -0.570 55.838 56.400 0.014 0.000 0.774 435 E CB 2.054 31.764 29.700 0.016 0.000 1.128 435 E HN 0.864 nan 8.360 nan 0.000 0.403 436 T N -0.867 113.712 114.554 0.041 0.000 2.227 436 T HA 0.103 4.413 4.350 -0.067 0.000 0.178 436 T C 0.854 175.600 174.700 0.076 0.000 0.695 436 T CA -0.575 61.557 62.100 0.053 0.000 1.318 436 T CB -0.200 68.698 68.868 0.051 0.000 2.485 436 T HN 0.245 nan 8.240 nan 0.000 0.424 437 L N 2.479 123.760 121.223 0.097 0.000 2.217 437 L HA 0.304 4.604 4.340 -0.067 0.000 0.211 437 L C 1.049 177.983 176.870 0.108 0.000 1.107 437 L CA 1.839 56.753 54.840 0.124 0.000 0.783 437 L CB -0.760 41.398 42.059 0.165 0.000 0.919 437 L HN 1.020 nan 8.230 nan 0.000 0.442 438 T N -3.364 111.238 114.554 0.080 0.000 2.807 438 T HA 0.569 4.878 4.350 -0.067 0.000 0.277 438 T C -0.334 174.419 174.700 0.088 0.000 1.006 438 T CA -0.877 61.271 62.100 0.081 0.000 1.006 438 T CB 1.167 70.061 68.868 0.044 0.000 1.274 438 T HN -0.020 nan 8.240 nan 0.000 0.569 439 L N 0.794 122.098 121.223 0.134 0.000 2.334 439 L HA 0.785 5.084 4.340 -0.067 0.000 0.273 439 L C -0.415 176.570 176.870 0.191 0.000 1.013 439 L CA -1.100 53.844 54.840 0.174 0.000 0.816 439 L CB 1.864 44.082 42.059 0.265 0.000 1.278 439 L HN 0.941 nan 8.230 nan 0.000 0.431 440 K N 1.145 121.559 120.400 0.023 0.000 2.575 440 K HA 0.516 4.796 4.320 -0.067 0.000 0.279 440 K C -3.013 173.284 176.600 -0.505 0.000 0.969 440 K CA -1.628 54.465 56.287 -0.323 0.000 0.868 440 K CB 2.045 34.420 32.500 -0.207 0.000 1.457 440 K HN 0.129 nan 8.250 nan 0.000 0.426 441 P HA 0.095 nan 4.420 nan 0.000 0.262 441 P C -0.978 176.178 177.300 -0.241 0.000 1.620 441 P CA -0.032 62.724 63.100 -0.574 0.000 1.089 441 P CB 0.734 31.914 31.700 -0.867 0.000 1.601 442 E N 2.523 122.649 120.200 -0.123 0.000 2.414 442 E HA 0.242 4.552 4.350 -0.067 0.000 0.263 442 E C 1.118 177.743 176.600 0.041 0.000 1.000 442 E CA 0.501 56.874 56.400 -0.045 0.000 0.914 442 E CB -0.184 29.496 29.700 -0.032 0.000 0.948 442 E HN 0.681 nan 8.360 nan 0.000 0.444 443 G N 3.938 112.740 108.800 0.002 0.000 2.162 443 G HA2 -0.314 3.606 3.960 -0.067 0.000 0.260 443 G HA3 -0.314 3.606 3.960 -0.067 0.000 0.260 443 G C -0.101 174.717 174.900 -0.135 0.000 0.976 443 G CA 0.162 45.274 45.100 0.020 0.000 0.655 443 G HN 0.538 nan 8.290 nan 0.000 0.533 444 F N 2.253 121.856 119.950 -0.578 0.000 2.506 444 F HA 0.514 5.001 4.527 -0.067 0.000 0.371 444 F C 0.561 176.083 175.800 -0.463 0.000 1.078 444 F CA -0.855 56.541 58.000 -1.007 0.000 1.195 444 F CB 0.763 39.234 39.000 -0.881 0.000 1.099 444 F HN 0.588 nan 8.300 nan 0.000 0.548 445 V N 5.851 125.404 119.914 -0.603 0.000 2.962 445 V HA 0.922 5.002 4.120 -0.067 0.000 0.313 445 V C -0.857 175.002 176.094 -0.390 0.000 1.099 445 V CA -0.585 61.459 62.300 -0.426 0.000 0.971 445 V CB 1.070 32.823 31.823 -0.117 0.000 1.028 445 V HN 0.911 nan 8.190 nan 0.000 0.430 446 V N -0.082 119.676 119.914 -0.260 0.000 3.206 446 V HA 0.730 4.810 4.120 -0.067 0.000 0.305 446 V C -0.866 175.099 176.094 -0.215 0.000 1.257 446 V CA -1.032 61.193 62.300 -0.124 0.000 1.057 446 V CB 2.147 33.828 31.823 -0.237 0.000 1.075 446 V HN 1.018 nan 8.190 nan 0.000 0.443 447 K N 1.023 121.284 120.400 -0.230 0.000 2.221 447 K HA 0.862 5.142 4.320 -0.067 0.000 0.258 447 K C -0.638 175.787 176.600 -0.292 0.000 0.944 447 K CA -0.390 55.680 56.287 -0.361 0.000 0.823 447 K CB 2.206 34.459 32.500 -0.412 0.000 1.113 447 K HN 1.161 nan 8.250 nan 0.000 0.431 448 A N 1.685 124.248 122.820 -0.429 0.000 2.318 448 A HA 0.632 4.912 4.320 -0.067 0.000 0.324 448 A C -0.638 176.773 177.584 -0.288 0.000 1.170 448 A CA -0.759 50.936 52.037 -0.570 0.000 0.810 448 A CB 0.990 19.392 19.000 -0.997 0.000 1.198 448 A HN 0.672 nan 8.150 nan 0.000 0.484 449 K N 1.183 121.488 120.400 -0.158 0.000 2.235 449 K HA 0.705 4.985 4.320 -0.067 0.000 0.266 449 K C 0.201 176.863 176.600 0.104 0.000 0.980 449 K CA -0.029 56.245 56.287 -0.022 0.000 0.849 449 K CB 1.309 33.786 32.500 -0.038 0.000 1.098 449 K HN 1.333 nan 8.250 nan 0.000 0.445 450 S N 1.022 116.820 115.700 0.163 0.000 2.572 450 S HA 0.133 4.563 4.470 -0.067 0.000 0.279 450 S C 0.518 175.096 174.600 -0.038 0.000 1.341 450 S CA -0.044 58.202 58.200 0.077 0.000 1.043 450 S CB 0.388 63.631 63.200 0.071 0.000 0.887 450 S HN 0.596 nan 8.310 nan 0.000 0.516 451 K N 1.622 121.950 120.400 -0.120 0.000 2.387 451 K HA 0.089 4.369 4.320 -0.067 0.000 0.198 451 K C -0.127 176.431 176.600 -0.069 0.000 1.022 451 K CA -0.183 56.054 56.287 -0.083 0.000 1.128 451 K CB 0.203 32.645 32.500 -0.098 0.000 0.853 451 K HN 0.582 nan 8.250 nan 0.000 0.523 452 K N 0.512 120.870 120.400 -0.069 0.000 3.419 452 K HA -0.170 4.110 4.320 -0.067 0.000 0.272 452 K C -0.383 176.201 176.600 -0.026 0.000 0.973 452 K CA 0.706 56.969 56.287 -0.040 0.000 0.749 452 K CB -2.462 30.022 32.500 -0.025 0.000 1.403 452 K HN 0.320 nan 8.250 nan 0.000 0.456 453 I N 0.647 121.214 120.570 -0.006 0.000 2.354 453 I HA 0.327 4.457 4.170 -0.067 0.000 0.292 453 I C -1.910 174.265 176.117 0.096 0.000 0.989 453 I CA -2.813 58.495 61.300 0.013 0.000 1.188 453 I CB 1.808 39.762 38.000 -0.077 0.000 1.342 453 I HN 0.011 nan 8.210 nan 0.000 0.457 454 P HA -0.002 nan 4.420 nan 0.000 0.259 454 P C -0.732 176.625 177.300 0.095 0.000 1.163 454 P CA 0.416 63.542 63.100 0.044 0.000 0.760 454 P CB 0.488 32.202 31.700 0.024 0.000 0.762 455 L N 0.000 121.229 121.223 0.010 0.000 2.949 455 L HA 0.000 4.300 4.340 -0.067 0.000 0.249 455 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 455 L CB 0.000 41.894 42.059 -0.276 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502