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 3kx3_1_A DATA FIRST_RESID 3 DATA SEQUENCE KEMPQPKTFG ELKNLPLLNT DKPVQALMKI ADELGEIFKF EAPGRVTRYL DATA SEQUENCE SSQRLIKEAC DESRFDKNLS QALKFVRDFA GDGEFTSWTH EKNWKKAHNI DATA SEQUENCE LLPSFSQQAM KGYHAMMVDI AVQLVQKWER LNADEHIEVP EDMTRLTLDT DATA SEQUENCE IGLCGFNYRF NSFYRDQPHP FITSMVRALD EAMNKLQRAN PDDPAYDENK DATA SEQUENCE RQFQEDIKVM NDLVDKIIAD RKASXXQSDD LLTHMLNGKD PETGEPLDDE DATA SEQUENCE NIRYQIITFL IAGHETTSGL LSFALYFLVK NPHVLQKAAE EAARVLVDPV DATA SEQUENCE PSYKQVKQLK YVGMVLNEAL RLWPTAPAFS LYAKEDTVLG GEYPLEKGDE DATA SEQUENCE LMVLIPQLHR DKTIWGDDVE EFRPERFENP SAIPQHAFKP FGNGQRACIG DATA SEQUENCE QQFALHEATL VLGMMLKHFD FEDHTNYELD IKETLTLKPE GFVVKAKSKK DATA SEQUENCE IPLGGI 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 0.000 176.656 176.600 0.093 0.000 0.988 3 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 3 K CB 0.000 32.426 32.500 -0.123 0.000 1.064 4 E N 1.720 121.984 120.200 0.107 0.000 2.373 4 E HA 0.625 5.628 4.350 1.089 0.000 0.267 4 E C 0.261 176.980 176.600 0.198 0.000 1.032 4 E CA -0.014 56.465 56.400 0.133 0.000 0.889 4 E CB 0.788 30.538 29.700 0.084 0.000 0.984 4 E HN 0.803 nan 8.360 nan 0.000 0.425 5 M N 2.873 122.584 119.600 0.185 0.000 2.180 5 M HA 0.330 5.463 4.480 1.089 0.000 0.358 5 M C -2.217 174.154 176.300 0.120 0.000 1.233 5 M CA -1.590 53.801 55.300 0.152 0.000 1.114 5 M CB 1.235 33.880 32.600 0.074 0.000 1.594 5 M HN 0.366 nan 8.290 nan 0.000 0.467 6 P HA 0.058 nan 4.420 nan 0.000 0.269 6 P C -1.781 175.609 177.300 0.150 0.000 1.217 6 P CA -0.154 63.014 63.100 0.114 0.000 0.783 6 P CB 0.435 32.203 31.700 0.112 0.000 0.898 7 Q N 1.464 121.323 119.800 0.099 0.000 2.320 7 Q HA 0.382 5.376 4.340 1.089 0.000 0.272 7 Q C -2.784 173.221 176.000 0.008 0.000 1.023 7 Q CA -1.813 54.055 55.803 0.108 0.000 0.855 7 Q CB 1.964 30.749 28.738 0.079 0.000 1.367 7 Q HN 0.226 nan 8.270 nan 0.000 0.406 8 P HA 0.117 nan 4.420 nan 0.000 0.289 8 P C -1.138 176.127 177.300 -0.057 0.000 1.299 8 P CA -0.360 62.688 63.100 -0.087 0.000 0.766 8 P CB 0.513 32.142 31.700 -0.118 0.000 1.226 9 K N -0.561 119.804 120.400 -0.058 0.000 2.319 9 K HA 0.298 5.271 4.320 1.089 0.000 0.265 9 K C 0.099 176.650 176.600 -0.081 0.000 1.000 9 K CA -0.276 55.953 56.287 -0.096 0.000 0.943 9 K CB -0.336 32.073 32.500 -0.151 0.000 0.950 9 K HN 0.552 nan 8.250 nan 0.000 0.485 10 T N -1.556 112.905 114.554 -0.156 0.000 2.940 10 T HA 0.526 5.530 4.350 1.089 0.000 0.288 10 T C -0.435 174.109 174.700 -0.260 0.000 1.045 10 T CA -0.894 61.170 62.100 -0.060 0.000 1.018 10 T CB 0.579 69.427 68.868 -0.033 0.000 1.151 10 T HN 0.471 nan 8.240 nan 0.000 0.529 11 F N 0.999 120.920 119.950 -0.050 0.000 2.597 11 F HA 0.590 5.771 4.527 1.089 0.000 0.336 11 F C 1.472 177.257 175.800 -0.024 0.000 1.432 11 F CA -0.149 57.833 58.000 -0.030 0.000 1.120 11 F CB 0.284 39.270 39.000 -0.023 0.000 1.253 11 F HN 1.277 nan 8.300 nan 0.000 0.546 12 G N 0.939 109.783 108.800 0.074 0.000 2.583 12 G HA2 -0.405 4.209 3.960 1.089 0.000 0.292 12 G HA3 -0.405 4.209 3.960 1.089 0.000 0.292 12 G C 1.317 176.252 174.900 0.058 0.000 1.203 12 G CA 0.609 45.739 45.100 0.051 0.000 0.987 12 G HN 0.452 nan 8.290 nan 0.000 0.554 13 E N 0.298 120.530 120.200 0.053 0.000 2.160 13 E HA -0.048 4.955 4.350 1.089 0.000 0.195 13 E C 2.552 179.179 176.600 0.046 0.000 0.991 13 E CA 1.369 57.793 56.400 0.041 0.000 0.810 13 E CB -0.240 29.482 29.700 0.036 0.000 0.742 13 E HN 0.547 nan 8.360 nan 0.000 0.466 14 L N 0.459 121.722 121.223 0.067 0.000 2.610 14 L HA -0.057 4.937 4.340 1.089 0.000 0.232 14 L C 1.015 177.910 176.870 0.041 0.000 1.149 14 L CA 0.060 54.929 54.840 0.048 0.000 0.872 14 L CB -0.328 41.751 42.059 0.035 0.000 0.992 14 L HN 0.056 nan 8.230 nan 0.000 0.447 15 K N 0.102 120.539 120.400 0.061 0.000 1.779 15 K HA -0.353 4.621 4.320 1.089 0.000 0.128 15 K C 0.737 177.354 176.600 0.028 0.000 1.288 15 K CA 2.256 58.556 56.287 0.021 0.000 0.398 15 K CB -1.204 31.275 32.500 -0.035 0.000 0.609 15 K HN 0.259 nan 8.250 nan 0.000 0.874 16 N N 1.313 119.898 118.700 -0.192 0.000 2.398 16 N HA 0.038 5.432 4.740 1.089 0.000 0.188 16 N C 1.480 176.812 175.510 -0.296 0.000 1.122 16 N CA 0.306 53.131 53.050 -0.375 0.000 0.866 16 N CB 0.030 37.811 38.487 -1.177 0.000 0.970 16 N HN 0.272 nan 8.380 nan 0.000 0.462 17 L N 1.841 122.978 121.223 -0.144 0.000 2.043 17 L HA -0.078 4.916 4.340 1.089 0.000 0.212 17 L C -1.092 175.737 176.870 -0.069 0.000 1.075 17 L CA 2.018 56.871 54.840 0.022 0.000 0.752 17 L CB -0.846 41.224 42.059 0.019 0.000 0.891 17 L HN 0.055 nan 8.230 nan 0.000 0.432 18 P HA -0.076 nan 4.420 nan 0.000 0.230 18 P C 1.858 178.919 177.300 -0.399 0.000 1.158 18 P CA 0.952 63.711 63.100 -0.570 0.000 0.769 18 P CB -0.028 30.880 31.700 -1.320 0.000 0.807 19 L N -1.416 119.696 121.223 -0.186 0.000 2.265 19 L HA -0.107 4.887 4.340 1.089 0.000 0.215 19 L C 1.806 178.728 176.870 0.088 0.000 1.117 19 L CA 1.024 55.904 54.840 0.066 0.000 0.782 19 L CB -0.698 41.515 42.059 0.256 0.000 0.914 19 L HN 0.032 nan 8.230 nan 0.000 0.441 20 L N -0.535 120.750 121.223 0.103 0.000 2.591 20 L HA 0.024 5.017 4.340 1.089 0.000 0.228 20 L C 0.862 177.730 176.870 -0.004 0.000 1.133 20 L CA -0.101 54.766 54.840 0.045 0.000 0.880 20 L CB -0.457 41.639 42.059 0.062 0.000 1.033 20 L HN 0.185 nan 8.230 nan 0.000 0.450 21 N N 1.378 120.056 118.700 -0.036 0.000 3.124 21 N HA 0.050 5.444 4.740 1.089 0.000 0.284 21 N C -0.561 174.931 175.510 -0.029 0.000 1.209 21 N CA 0.336 53.358 53.050 -0.045 0.000 1.149 21 N CB 0.083 38.523 38.487 -0.079 0.000 1.434 21 N HN 0.047 nan 8.380 nan 0.000 0.529 22 T N -0.317 114.225 114.554 -0.020 0.000 2.885 22 T HA 0.163 5.166 4.350 1.089 0.000 0.322 22 T C 0.005 174.693 174.700 -0.019 0.000 1.387 22 T CA -0.684 61.407 62.100 -0.015 0.000 1.041 22 T CB 0.726 69.589 68.868 -0.009 0.000 1.287 22 T HN 0.287 nan 8.240 nan 0.000 0.491 23 D N 1.814 122.202 120.400 -0.021 0.000 2.349 23 D HA 0.100 5.393 4.640 1.089 0.000 0.224 23 D C 0.305 176.590 176.300 -0.026 0.000 1.029 23 D CA 0.378 54.364 54.000 -0.024 0.000 0.879 23 D CB 0.109 40.894 40.800 -0.026 0.000 0.906 23 D HN 0.495 nan 8.370 nan 0.000 0.528 24 K N 1.060 121.446 120.400 -0.024 0.000 2.877 24 K HA 0.199 5.173 4.320 1.089 0.000 0.176 24 K C -2.067 174.524 176.600 -0.016 0.000 1.075 24 K CA -1.464 54.809 56.287 -0.024 0.000 0.939 24 K CB 2.213 34.695 32.500 -0.031 0.000 1.237 24 K HN -0.061 nan 8.250 nan 0.000 0.607 25 P HA -0.137 nan 4.420 nan 0.000 0.216 25 P C 1.392 178.670 177.300 -0.037 0.000 1.153 25 P CA 0.874 63.956 63.100 -0.031 0.000 0.844 25 P CB 0.315 31.994 31.700 -0.035 0.000 0.787 26 V N 0.641 120.549 119.914 -0.010 0.000 2.343 26 V HA -0.228 4.546 4.120 1.089 0.000 0.247 26 V C 2.808 178.926 176.094 0.040 0.000 1.051 26 V CA 1.894 64.200 62.300 0.011 0.000 1.036 26 V CB -1.428 30.428 31.823 0.056 0.000 0.654 26 V HN 0.123 nan 8.190 nan 0.000 0.451 27 Q N -0.275 119.559 119.800 0.057 0.000 2.167 27 Q HA -0.092 4.902 4.340 1.089 0.000 0.202 27 Q C 2.377 178.400 176.000 0.038 0.000 0.970 27 Q CA 1.517 57.371 55.803 0.085 0.000 0.855 27 Q CB -0.375 28.402 28.738 0.064 0.000 0.911 27 Q HN 0.681 nan 8.270 nan 0.000 0.438 28 A N 0.718 123.540 122.820 0.004 0.000 1.898 28 A HA -0.137 4.837 4.320 1.089 0.000 0.216 28 A C 2.009 179.568 177.584 -0.042 0.000 1.181 28 A CA 1.003 53.032 52.037 -0.013 0.000 0.620 28 A CB -0.536 18.458 19.000 -0.011 0.000 0.819 28 A HN 0.289 nan 8.150 nan 0.000 0.442 29 L N -1.212 119.971 121.223 -0.067 0.000 2.093 29 L HA -0.166 4.828 4.340 1.089 0.000 0.208 29 L C 2.805 179.660 176.870 -0.024 0.000 1.085 29 L CA 1.248 56.030 54.840 -0.097 0.000 0.755 29 L CB -0.436 41.484 42.059 -0.232 0.000 0.904 29 L HN 0.406 nan 8.230 nan 0.000 0.435 30 M N -0.665 118.936 119.600 0.002 0.000 2.159 30 M HA -0.231 4.903 4.480 1.089 0.000 0.263 30 M C 2.261 178.562 176.300 0.002 0.000 1.063 30 M CA 1.758 57.072 55.300 0.024 0.000 1.110 30 M CB -0.297 32.333 32.600 0.050 0.000 1.374 30 M HN 0.105 nan 8.290 nan 0.000 0.411 31 K N 0.477 120.869 120.400 -0.013 0.000 2.057 31 K HA -0.086 4.888 4.320 1.089 0.000 0.206 31 K C 1.804 178.350 176.600 -0.089 0.000 1.050 31 K CA 1.271 57.539 56.287 -0.031 0.000 0.935 31 K CB -0.261 32.227 32.500 -0.020 0.000 0.715 31 K HN 0.312 nan 8.250 nan 0.000 0.439 32 I N 1.150 121.622 120.570 -0.162 0.000 2.163 32 I HA -0.300 4.524 4.170 1.089 0.000 0.243 32 I C 2.503 178.405 176.117 -0.359 0.000 1.085 32 I CA 1.279 62.370 61.300 -0.348 0.000 1.347 32 I CB -0.395 37.234 38.000 -0.618 0.000 1.044 32 I HN 0.135 nan 8.210 nan 0.000 0.408 33 A N 0.307 123.037 122.820 -0.150 0.000 1.933 33 A HA -0.245 4.729 4.320 1.089 0.000 0.218 33 A C 1.954 179.553 177.584 0.026 0.000 1.175 33 A CA 2.038 54.132 52.037 0.094 0.000 0.628 33 A CB -0.602 18.541 19.000 0.238 0.000 0.814 33 A HN 0.359 nan 8.150 nan 0.000 0.444 34 D N -0.350 120.045 120.400 -0.008 0.000 2.149 34 D HA -0.131 5.163 4.640 1.089 0.000 0.198 34 D C 1.891 178.181 176.300 -0.016 0.000 0.990 34 D CA 1.549 55.547 54.000 -0.004 0.000 0.839 34 D CB -0.208 40.587 40.800 -0.007 0.000 0.948 34 D HN 0.688 nan 8.370 nan 0.000 0.460 35 E N -0.497 119.672 120.200 -0.052 0.000 2.086 35 E HA 0.084 5.088 4.350 1.089 0.000 0.190 35 E C 2.024 178.597 176.600 -0.044 0.000 0.975 35 E CA 0.303 56.670 56.400 -0.054 0.000 0.813 35 E CB 0.289 29.936 29.700 -0.088 0.000 0.768 35 E HN 0.202 nan 8.360 nan 0.000 0.457 36 L N -0.821 120.364 121.223 -0.063 0.000 2.556 36 L HA 0.289 5.283 4.340 1.089 0.000 0.226 36 L C 1.073 177.980 176.870 0.062 0.000 1.089 36 L CA 0.228 55.055 54.840 -0.021 0.000 0.864 36 L CB 0.301 42.310 42.059 -0.083 0.000 1.067 36 L HN 0.239 nan 8.230 nan 0.000 0.477 37 G N 1.472 110.320 108.800 0.079 0.000 2.428 37 G HA2 -0.239 4.374 3.960 1.089 0.000 0.202 37 G HA3 -0.239 4.374 3.960 1.089 0.000 0.202 37 G C 0.406 175.381 174.900 0.126 0.000 1.247 37 G CA 0.060 45.217 45.100 0.095 0.000 1.020 37 G HN 0.364 nan 8.290 nan 0.000 0.529 38 E N -0.531 119.724 120.200 0.091 0.000 2.347 38 E HA 0.253 5.257 4.350 1.089 0.000 0.196 38 E C 1.182 177.787 176.600 0.008 0.000 1.008 38 E CA 1.151 57.585 56.400 0.058 0.000 0.852 38 E CB 0.802 30.533 29.700 0.052 0.000 0.783 38 E HN 0.825 nan 8.360 nan 0.000 0.505 39 I N 0.393 120.968 120.570 0.007 0.000 2.692 39 I HA 0.406 5.230 4.170 1.089 0.000 0.293 39 I C -1.774 174.362 176.117 0.032 0.000 1.200 39 I CA -1.307 59.920 61.300 -0.121 0.000 1.036 39 I CB 1.500 39.256 38.000 -0.406 0.000 1.258 39 I HN 0.057 nan 8.210 nan 0.000 0.421 40 F N 5.147 125.080 119.950 -0.028 0.000 2.626 40 F HA 0.593 5.773 4.527 1.088 0.000 0.311 40 F C -1.326 174.528 175.800 0.090 0.000 1.088 40 F CA -1.006 57.008 58.000 0.024 0.000 0.949 40 F CB 1.163 40.201 39.000 0.063 0.000 1.322 40 F HN 0.327 nan 8.300 nan 0.000 0.461 41 K N 1.820 122.390 120.400 0.283 0.000 2.143 41 K HA 0.539 5.513 4.320 1.089 0.000 0.272 41 K C -2.161 174.690 176.600 0.418 0.000 1.001 41 K CA -0.498 55.921 56.287 0.220 0.000 0.915 41 K CB 1.209 33.788 32.500 0.132 0.000 1.047 41 K HN 0.767 nan 8.250 nan 0.000 0.458 42 F N 3.196 123.280 119.950 0.223 0.000 2.536 42 F HA 0.315 5.496 4.527 1.090 0.000 0.322 42 F C -1.072 174.825 175.800 0.162 0.000 1.144 42 F CA -0.461 57.703 58.000 0.274 0.000 0.924 42 F CB 1.543 40.799 39.000 0.428 0.000 1.181 42 F HN 0.556 nan 8.300 nan 0.000 0.438 43 E N 4.529 124.637 120.200 -0.152 0.000 2.195 43 E HA 0.783 5.786 4.350 1.089 0.000 0.271 43 E C -1.123 175.420 176.600 -0.095 0.000 0.923 43 E CA -1.158 55.222 56.400 -0.034 0.000 0.790 43 E CB 2.122 31.806 29.700 -0.027 0.000 1.155 43 E HN 0.666 nan 8.360 nan 0.000 0.402 44 A N 3.063 125.912 122.820 0.048 0.000 2.485 44 A HA 0.686 5.659 4.320 1.089 0.000 0.292 44 A C -2.647 174.966 177.584 0.050 0.000 1.147 44 A CA -1.857 50.215 52.037 0.058 0.000 0.750 44 A CB 0.950 20.041 19.000 0.152 0.000 1.331 44 A HN 0.351 nan 8.150 nan 0.000 0.419 45 P HA 0.259 nan 4.420 nan 0.000 0.262 45 P C 0.942 178.269 177.300 0.045 0.000 1.199 45 P CA 2.190 65.314 63.100 0.040 0.000 0.763 45 P CB 0.461 32.184 31.700 0.040 0.000 0.790 46 G N 2.768 111.590 108.800 0.037 0.000 2.175 46 G HA2 -0.284 4.330 3.960 1.089 0.000 0.265 46 G HA3 -0.284 4.330 3.960 1.089 0.000 0.265 46 G C 0.052 174.975 174.900 0.039 0.000 0.979 46 G CA 0.448 45.569 45.100 0.035 0.000 0.663 46 G HN 0.791 nan 8.290 nan 0.000 0.533 47 R N -1.860 118.672 120.500 0.054 0.000 2.651 47 R HA 0.813 5.806 4.340 1.089 0.000 0.278 47 R C -1.497 174.853 176.300 0.083 0.000 1.010 47 R CA -0.789 55.348 56.100 0.061 0.000 0.896 47 R CB 2.412 32.749 30.300 0.061 0.000 1.211 47 R HN 0.737 nan 8.270 nan 0.000 0.456 48 V N 1.161 121.119 119.914 0.073 0.000 2.789 48 V HA 0.730 5.503 4.120 1.089 0.000 0.311 48 V C -1.335 174.798 176.094 0.065 0.000 1.073 48 V CA -0.184 62.170 62.300 0.091 0.000 0.921 48 V CB 2.349 34.211 31.823 0.065 0.000 1.009 48 V HN 0.997 nan 8.190 nan 0.000 0.426 49 T N 5.312 119.916 114.554 0.083 0.000 2.883 49 T HA 0.703 5.707 4.350 1.089 0.000 0.296 49 T C -1.108 173.528 174.700 -0.106 0.000 1.117 49 T CA -0.677 61.382 62.100 -0.067 0.000 1.006 49 T CB 1.670 70.413 68.868 -0.208 0.000 1.191 49 T HN 0.809 nan 8.240 nan 0.000 0.508 50 R N 1.451 121.791 120.500 -0.267 0.000 2.480 50 R HA 0.514 5.508 4.340 1.089 0.000 0.306 50 R C -1.506 174.467 176.300 -0.544 0.000 0.958 50 R CA -0.538 55.386 56.100 -0.294 0.000 0.861 50 R CB 1.288 31.452 30.300 -0.228 0.000 1.171 50 R HN 0.520 nan 8.270 nan 0.000 0.445 51 Y N 3.096 122.994 120.300 -0.670 0.000 2.326 51 Y HA 0.347 5.550 4.550 1.089 0.000 0.337 51 Y C 0.039 175.584 175.900 -0.592 0.000 1.023 51 Y CA -0.498 57.156 58.100 -0.743 0.000 1.143 51 Y CB 1.072 38.772 38.460 -1.265 0.000 1.183 51 Y HN 0.239 nan 8.280 nan 0.000 0.485 52 L N 2.528 123.569 121.223 -0.304 0.000 2.317 52 L HA 0.411 5.404 4.340 1.089 0.000 0.281 52 L C 0.418 177.201 176.870 -0.146 0.000 1.024 52 L CA -0.256 54.444 54.840 -0.233 0.000 0.810 52 L CB 1.761 43.652 42.059 -0.280 0.000 1.240 52 L HN 0.669 nan 8.230 nan 0.000 0.427 53 S N -0.446 115.210 115.700 -0.072 0.000 2.649 53 S HA 0.074 5.198 4.470 1.089 0.000 0.246 53 S C 0.366 174.965 174.600 -0.001 0.000 1.057 53 S CA -0.338 57.846 58.200 -0.027 0.000 1.051 53 S CB 0.745 63.968 63.200 0.037 0.000 1.018 53 S HN 0.772 nan 8.310 nan 0.000 0.569 54 S N 0.949 116.647 115.700 -0.004 0.000 2.608 54 S HA 0.420 5.544 4.470 1.089 0.000 0.291 54 S C 0.656 175.273 174.600 0.030 0.000 1.146 54 S CA -0.560 57.659 58.200 0.032 0.000 1.043 54 S CB 1.428 64.651 63.200 0.038 0.000 1.037 54 S HN 0.094 nan 8.310 nan 0.000 0.520 55 Q N 1.413 121.250 119.800 0.063 0.000 2.224 55 Q HA -0.164 4.830 4.340 1.089 0.000 0.203 55 Q C 2.125 178.151 176.000 0.044 0.000 0.970 55 Q CA 1.568 57.413 55.803 0.070 0.000 0.865 55 Q CB -0.212 28.575 28.738 0.081 0.000 0.922 55 Q HN 0.937 nan 8.270 nan 0.000 0.445 56 R N -0.423 120.098 120.500 0.035 0.000 2.092 56 R HA -0.060 4.934 4.340 1.089 0.000 0.231 56 R C 2.108 178.422 176.300 0.022 0.000 1.119 56 R CA 1.276 57.395 56.100 0.033 0.000 0.970 56 R CB -0.377 29.944 30.300 0.036 0.000 0.864 56 R HN 0.252 nan 8.270 nan 0.000 0.440 57 L N 0.196 121.421 121.223 0.004 0.000 2.249 57 L HA 0.105 5.099 4.340 1.089 0.000 0.207 57 L C 2.409 179.216 176.870 -0.105 0.000 1.090 57 L CA 0.424 55.246 54.840 -0.031 0.000 0.802 57 L CB -0.151 41.882 42.059 -0.042 0.000 0.947 57 L HN 0.143 nan 8.230 nan 0.000 0.453 58 I N 0.807 121.317 120.570 -0.100 0.000 2.394 58 I HA -0.279 4.544 4.170 1.089 0.000 0.251 58 I C 2.636 178.659 176.117 -0.156 0.000 1.136 58 I CA 1.226 62.433 61.300 -0.155 0.000 1.425 58 I CB -0.185 37.753 38.000 -0.104 0.000 1.079 58 I HN 0.331 nan 8.210 nan 0.000 0.425 59 K N 1.052 121.417 120.400 -0.058 0.000 2.097 59 K HA -0.193 4.780 4.320 1.089 0.000 0.206 59 K C 1.590 178.139 176.600 -0.085 0.000 1.049 59 K CA 1.493 57.759 56.287 -0.035 0.000 0.933 59 K CB -0.360 32.223 32.500 0.138 0.000 0.717 59 K HN 0.373 nan 8.250 nan 0.000 0.442 60 E N 0.967 121.132 120.200 -0.057 0.000 2.072 60 E HA -0.107 4.896 4.350 1.089 0.000 0.190 60 E C 2.211 178.748 176.600 -0.105 0.000 0.982 60 E CA 0.919 57.310 56.400 -0.014 0.000 0.803 60 E CB -0.147 29.574 29.700 0.035 0.000 0.755 60 E HN 0.513 nan 8.360 nan 0.000 0.453 61 A N 0.792 123.386 122.820 -0.377 0.000 2.024 61 A HA -0.185 4.789 4.320 1.089 0.000 0.220 61 A C 2.234 179.615 177.584 -0.339 0.000 1.164 61 A CA 0.989 52.573 52.037 -0.756 0.000 0.643 61 A CB -0.686 17.919 19.000 -0.658 0.000 0.806 61 A HN 0.345 nan 8.150 nan 0.000 0.451 62 C N 0.402 119.535 119.300 -0.278 0.000 2.539 62 C HA 0.043 5.157 4.460 1.089 0.000 0.271 62 C C 0.909 175.827 174.990 -0.120 0.000 1.412 62 C CA -0.335 58.511 59.018 -0.287 0.000 1.729 62 C CB -1.484 25.784 27.740 -0.786 0.000 1.739 62 C HN 0.526 nan 8.230 nan 0.000 0.570 63 D N 1.432 121.841 120.400 0.015 0.000 2.342 63 D HA 0.009 5.303 4.640 1.089 0.000 0.260 63 D C 0.999 177.359 176.300 0.101 0.000 1.278 63 D CA 0.325 54.383 54.000 0.097 0.000 0.910 63 D CB 0.347 41.232 40.800 0.141 0.000 1.079 63 D HN 0.484 nan 8.370 nan 0.000 0.496 64 E N 1.206 121.433 120.200 0.044 0.000 2.409 64 E HA -0.128 4.876 4.350 1.089 0.000 0.198 64 E C 1.730 178.314 176.600 -0.026 0.000 1.024 64 E CA 0.514 56.916 56.400 0.002 0.000 0.861 64 E CB 0.181 29.872 29.700 -0.014 0.000 0.788 64 E HN 0.492 nan 8.360 nan 0.000 0.521 65 S N 0.413 116.103 115.700 -0.016 0.000 2.489 65 S HA -0.023 5.101 4.470 1.089 0.000 0.228 65 S C 1.784 176.317 174.600 -0.112 0.000 0.995 65 S CA 0.335 58.507 58.200 -0.046 0.000 0.934 65 S CB 0.121 63.306 63.200 -0.025 0.000 0.771 65 S HN 0.161 nan 8.310 nan 0.000 0.522 66 R N -1.049 119.362 120.500 -0.149 0.000 2.250 66 R HA 0.436 5.430 4.340 1.089 0.000 0.194 66 R C -0.795 175.016 176.300 -0.816 0.000 0.927 66 R CA 0.200 56.038 56.100 -0.435 0.000 1.052 66 R CB 0.392 30.414 30.300 -0.463 0.000 1.055 66 R HN 0.362 nan 8.270 nan 0.000 0.537 67 F N -0.173 119.682 119.950 -0.158 0.000 2.588 67 F HA 0.354 5.535 4.527 1.090 0.000 0.310 67 F C -0.437 175.156 175.800 -0.346 0.000 1.082 67 F CA -1.385 56.458 58.000 -0.262 0.000 0.929 67 F CB 1.948 40.834 39.000 -0.191 0.000 1.254 67 F HN -0.256 nan 8.300 nan 0.000 0.455 68 D N 0.915 121.046 120.400 -0.449 0.000 2.490 68 D HA 0.246 5.539 4.640 1.089 0.000 0.232 68 D C -1.030 175.066 176.300 -0.341 0.000 1.053 68 D CA -0.847 52.890 54.000 -0.439 0.000 0.914 68 D CB 1.908 42.370 40.800 -0.563 0.000 1.431 68 D HN 0.478 nan 8.370 nan 0.000 0.483 69 K N 1.612 121.902 120.400 -0.183 0.000 2.511 69 K HA 0.005 4.979 4.320 1.089 0.000 0.280 69 K C -0.476 176.201 176.600 0.128 0.000 1.008 69 K CA 0.097 56.327 56.287 -0.095 0.000 1.050 69 K CB 0.191 32.548 32.500 -0.239 0.000 0.889 69 K HN 0.365 nan 8.250 nan 0.000 0.484 70 N N 3.611 122.392 118.700 0.135 0.000 2.370 70 N HA 0.262 5.656 4.740 1.089 0.000 0.303 70 N C -1.308 174.081 175.510 -0.202 0.000 1.103 70 N CA -0.709 52.489 53.050 0.246 0.000 0.848 70 N CB 0.904 39.582 38.487 0.319 0.000 1.235 70 N HN 0.484 nan 8.380 nan 0.000 0.496 71 L N 2.550 123.414 121.223 -0.599 0.000 2.295 71 L HA 0.277 5.270 4.340 1.089 0.000 0.288 71 L C 0.702 177.424 176.870 -0.246 0.000 1.079 71 L CA -0.648 53.867 54.840 -0.542 0.000 0.830 71 L CB 0.206 41.743 42.059 -0.870 0.000 1.200 71 L HN 0.667 nan 8.230 nan 0.000 0.438 72 S N 2.240 117.832 115.700 -0.181 0.000 2.580 72 S HA 0.007 5.131 4.470 1.089 0.000 0.261 72 S C 0.992 175.468 174.600 -0.206 0.000 1.366 72 S CA -0.593 57.517 58.200 -0.150 0.000 0.996 72 S CB 0.913 64.039 63.200 -0.123 0.000 0.902 72 S HN 0.563 nan 8.310 nan 0.000 0.566 73 Q N 0.632 120.301 119.800 -0.219 0.000 2.170 73 Q HA -0.103 4.891 4.340 1.089 0.000 0.203 73 Q C 2.552 178.240 176.000 -0.520 0.000 0.976 73 Q CA 1.735 57.290 55.803 -0.413 0.000 0.858 73 Q CB -1.173 27.381 28.738 -0.307 0.000 0.907 73 Q HN 0.901 nan 8.270 nan 0.000 0.433 74 A N 0.853 123.550 122.820 -0.205 0.000 1.877 74 A HA -0.129 4.845 4.320 1.089 0.000 0.216 74 A C 2.213 179.743 177.584 -0.091 0.000 1.186 74 A CA 1.068 53.080 52.037 -0.041 0.000 0.620 74 A CB -0.673 18.332 19.000 0.008 0.000 0.822 74 A HN 0.317 nan 8.150 nan 0.000 0.443 75 L N -0.861 120.277 121.223 -0.143 0.000 2.141 75 L HA -0.161 4.833 4.340 1.089 0.000 0.209 75 L C 2.490 179.229 176.870 -0.219 0.000 1.094 75 L CA 1.396 56.144 54.840 -0.154 0.000 0.763 75 L CB -0.469 41.502 42.059 -0.147 0.000 0.908 75 L HN 0.390 nan 8.230 nan 0.000 0.437 76 K N -0.214 120.009 120.400 -0.295 0.000 2.103 76 K HA -0.168 4.805 4.320 1.089 0.000 0.207 76 K C 1.998 178.495 176.600 -0.171 0.000 1.048 76 K CA 1.380 57.499 56.287 -0.280 0.000 0.930 76 K CB -0.197 32.103 32.500 -0.334 0.000 0.716 76 K HN 0.102 nan 8.250 nan 0.000 0.444 77 F N 0.554 120.464 119.950 -0.067 0.000 2.186 77 F HA -0.133 5.048 4.527 1.089 0.000 0.299 77 F C 2.264 178.036 175.800 -0.047 0.000 1.090 77 F CA 0.502 58.482 58.000 -0.033 0.000 1.307 77 F CB -0.974 38.000 39.000 -0.043 0.000 1.019 77 F HN -0.246 nan 8.300 nan 0.000 0.489 78 V N 0.191 120.092 119.914 -0.022 0.000 2.490 78 V HA -0.259 4.514 4.120 1.089 0.000 0.250 78 V C 2.526 178.201 176.094 -0.698 0.000 1.061 78 V CA 1.794 63.806 62.300 -0.481 0.000 1.064 78 V CB -0.705 30.882 31.823 -0.393 0.000 0.670 78 V HN 0.244 nan 8.190 nan 0.000 0.461 79 R N 0.219 120.516 120.500 -0.338 0.000 2.193 79 R HA -0.179 4.815 4.340 1.089 0.000 0.229 79 R C 1.775 177.954 176.300 -0.202 0.000 1.110 79 R CA 1.465 57.385 56.100 -0.300 0.000 0.988 79 R CB -0.305 29.871 30.300 -0.207 0.000 0.871 79 R HN 0.485 nan 8.270 nan 0.000 0.458 80 D N -0.089 120.288 120.400 -0.038 0.000 2.221 80 D HA -0.191 5.103 4.640 1.089 0.000 0.204 80 D C 1.210 177.608 176.300 0.163 0.000 0.982 80 D CA 1.432 55.526 54.000 0.157 0.000 0.857 80 D CB -0.034 41.044 40.800 0.464 0.000 0.934 80 D HN 0.540 nan 8.370 nan 0.000 0.475 81 F N -2.416 117.565 119.950 0.052 0.000 2.752 81 F HA 0.580 5.760 4.527 1.088 0.000 0.310 81 F C 1.680 177.528 175.800 0.081 0.000 1.097 81 F CA -0.308 57.707 58.000 0.024 0.000 1.238 81 F CB -0.072 38.856 39.000 -0.120 0.000 1.061 81 F HN -0.111 nan 8.300 nan 0.000 0.591 82 A N 0.844 123.455 122.820 -0.349 0.000 2.267 82 A HA 0.596 5.570 4.320 1.089 0.000 0.213 82 A C 1.843 179.142 177.584 -0.476 0.000 1.192 82 A CA 0.508 52.426 52.037 -0.197 0.000 0.851 82 A CB -1.201 17.642 19.000 -0.260 0.000 0.881 82 A HN 0.745 nan 8.150 nan 0.000 0.494 83 G N 1.370 109.685 108.800 -0.808 0.000 2.614 83 G HA2 -0.384 4.230 3.960 1.089 0.000 0.303 83 G HA3 -0.384 4.230 3.960 1.089 0.000 0.303 83 G C 0.197 174.726 174.900 -0.618 0.000 1.270 83 G CA 0.596 44.939 45.100 -1.261 0.000 0.988 83 G HN 0.937 nan 8.290 nan 0.000 0.551 84 D N 1.487 121.608 120.400 -0.465 0.000 2.722 84 D HA 0.456 5.749 4.640 1.089 0.000 0.239 84 D C 1.120 177.454 176.300 0.057 0.000 1.249 84 D CA 0.732 54.682 54.000 -0.082 0.000 0.830 84 D CB -0.471 40.363 40.800 0.057 0.000 1.025 84 D HN 0.827 nan 8.370 nan 0.000 0.486 85 G N 0.136 108.956 108.800 0.033 0.000 2.716 85 G HA2 -0.033 4.581 3.960 1.089 0.000 0.251 85 G HA3 -0.033 4.581 3.960 1.089 0.000 0.251 85 G C 0.600 175.617 174.900 0.196 0.000 1.224 85 G CA -0.506 44.708 45.100 0.189 0.000 0.891 85 G HN 0.247 nan 8.290 nan 0.000 0.561 86 E N -0.602 119.757 120.200 0.264 0.000 2.204 86 E HA -0.111 4.893 4.350 1.089 0.000 0.194 86 E C 1.756 178.494 176.600 0.230 0.000 0.989 86 E CA 0.504 57.093 56.400 0.314 0.000 0.824 86 E CB -0.084 29.813 29.700 0.329 0.000 0.756 86 E HN 0.469 nan 8.360 nan 0.000 0.477 87 F N 0.643 120.581 119.950 -0.020 0.000 2.293 87 F HA -0.049 5.131 4.527 1.087 0.000 0.297 87 F C 1.989 177.693 175.800 -0.160 0.000 1.089 87 F CA 1.611 59.548 58.000 -0.104 0.000 1.377 87 F CB 0.284 39.193 39.000 -0.151 0.000 1.051 87 F HN -0.025 nan 8.300 nan 0.000 0.511 88 T N -2.184 112.411 114.554 0.067 0.000 3.215 88 T HA 0.277 5.281 4.350 1.089 0.000 0.271 88 T C 0.298 174.855 174.700 -0.237 0.000 1.012 88 T CA 0.033 62.062 62.100 -0.118 0.000 0.899 88 T CB -0.763 68.005 68.868 -0.167 0.000 1.089 88 T HN 0.106 nan 8.240 nan 0.000 0.552 89 S N 0.141 115.756 115.700 -0.141 0.000 2.617 89 S HA 0.656 5.780 4.470 1.089 0.000 0.283 89 S C -0.542 173.903 174.600 -0.259 0.000 1.189 89 S CA -1.165 56.974 58.200 -0.101 0.000 1.036 89 S CB 0.646 63.943 63.200 0.161 0.000 1.014 89 S HN 0.511 nan 8.310 nan 0.000 0.522 90 W N 0.883 122.073 121.300 -0.183 0.000 2.202 90 W HA 0.312 5.627 4.660 1.091 0.000 0.332 90 W C 1.610 177.907 176.519 -0.370 0.000 1.263 90 W CA -0.482 56.635 57.345 -0.381 0.000 1.223 90 W CB 0.109 29.103 29.460 -0.776 0.000 1.128 90 W HN 0.700 nan 8.180 nan 0.000 0.573 91 T N 0.595 115.045 114.554 -0.173 0.000 2.833 91 T HA -0.262 4.742 4.350 1.089 0.000 0.269 91 T C 1.267 176.043 174.700 0.128 0.000 1.054 91 T CA 2.038 63.988 62.100 -0.250 0.000 1.135 91 T CB -0.382 68.293 68.868 -0.322 0.000 0.869 91 T HN 0.545 nan 8.240 nan 0.000 0.466 92 H N 0.453 119.660 119.070 0.228 0.000 2.551 92 H HA 0.380 5.590 4.556 1.090 0.000 0.266 92 H C 0.543 175.990 175.328 0.199 0.000 0.977 92 H CA -0.172 55.989 56.048 0.188 0.000 1.163 92 H CB -0.406 29.418 29.762 0.104 0.000 1.381 92 H HN 0.296 nan 8.280 nan 0.000 0.581 93 E N 1.770 122.071 120.200 0.169 0.000 2.338 93 E HA -0.002 5.002 4.350 1.089 0.000 0.272 93 E C 0.871 177.619 176.600 0.246 0.000 1.029 93 E CA -0.334 56.207 56.400 0.235 0.000 0.872 93 E CB 1.329 31.164 29.700 0.225 0.000 1.015 93 E HN 0.412 nan 8.360 nan 0.000 0.417 94 K N 3.364 123.880 120.400 0.193 0.000 2.074 94 K HA -0.240 4.733 4.320 1.089 0.000 0.209 94 K C 1.077 177.758 176.600 0.135 0.000 1.048 94 K CA 1.485 57.864 56.287 0.152 0.000 0.926 94 K CB 0.098 32.667 32.500 0.116 0.000 0.713 94 K HN 0.345 nan 8.250 nan 0.000 0.444 95 N N -0.088 118.702 118.700 0.151 0.000 2.520 95 N HA -0.143 5.250 4.740 1.089 0.000 0.185 95 N C 1.042 176.626 175.510 0.124 0.000 1.068 95 N CA 0.853 53.981 53.050 0.130 0.000 0.911 95 N CB -0.215 38.363 38.487 0.153 0.000 0.961 95 N HN 0.418 nan 8.380 nan 0.000 0.446 96 W N 2.132 123.487 121.300 0.091 0.000 2.408 96 W HA -0.084 5.229 4.660 1.088 0.000 0.311 96 W C 2.226 178.814 176.519 0.115 0.000 1.190 96 W CA 1.302 58.699 57.345 0.087 0.000 1.321 96 W CB -0.365 29.120 29.460 0.041 0.000 1.143 96 W HN -0.168 nan 8.180 nan 0.000 0.501 97 K N 1.132 121.260 120.400 -0.453 0.000 2.155 97 K HA -0.149 4.825 4.320 1.089 0.000 0.203 97 K C 2.082 178.436 176.600 -0.411 0.000 1.052 97 K CA 1.827 57.659 56.287 -0.758 0.000 0.948 97 K CB -0.525 31.834 32.500 -0.235 0.000 0.728 97 K HN 0.176 nan 8.250 nan 0.000 0.448 98 K N -0.424 119.858 120.400 -0.196 0.000 2.057 98 K HA -0.048 4.925 4.320 1.089 0.000 0.206 98 K C 1.899 178.436 176.600 -0.105 0.000 1.050 98 K CA 1.202 57.429 56.287 -0.100 0.000 0.935 98 K CB -0.246 32.241 32.500 -0.022 0.000 0.715 98 K HN 0.168 nan 8.250 nan 0.000 0.439 99 A N 1.079 123.831 122.820 -0.112 0.000 1.877 99 A HA -0.231 4.743 4.320 1.089 0.000 0.216 99 A C 2.169 179.692 177.584 -0.103 0.000 1.186 99 A CA 1.688 53.693 52.037 -0.054 0.000 0.620 99 A CB -1.061 17.966 19.000 0.046 0.000 0.822 99 A HN 0.524 nan 8.150 nan 0.000 0.443 100 H N 0.433 119.278 119.070 -0.375 0.000 2.352 100 H HA -0.128 5.081 4.556 1.089 0.000 0.299 100 H C 1.703 176.917 175.328 -0.190 0.000 1.097 100 H CA 1.992 57.848 56.048 -0.320 0.000 1.311 100 H CB -0.083 29.247 29.762 -0.721 0.000 1.377 100 H HN 0.405 nan 8.280 nan 0.000 0.504 101 N N 0.526 119.182 118.700 -0.074 0.000 2.188 101 N HA -0.079 5.314 4.740 1.089 0.000 0.184 101 N C 2.283 177.761 175.510 -0.053 0.000 1.018 101 N CA 0.807 53.839 53.050 -0.031 0.000 0.858 101 N CB -0.217 38.246 38.487 -0.041 0.000 0.989 101 N HN 0.433 nan 8.380 nan 0.000 0.426 102 I N 0.301 120.835 120.570 -0.060 0.000 2.439 102 I HA -0.112 4.712 4.170 1.089 0.000 0.251 102 I C 1.549 177.608 176.117 -0.098 0.000 1.139 102 I CA 0.765 62.040 61.300 -0.042 0.000 1.438 102 I CB 0.090 38.082 38.000 -0.014 0.000 1.085 102 I HN 0.037 nan 8.210 nan 0.000 0.427 103 L N -0.761 120.390 121.223 -0.120 0.000 2.513 103 L HA 0.015 5.009 4.340 1.089 0.000 0.222 103 L C 2.204 179.015 176.870 -0.097 0.000 1.096 103 L CA -0.038 54.711 54.840 -0.152 0.000 0.857 103 L CB -0.103 41.904 42.059 -0.086 0.000 1.026 103 L HN 0.194 nan 8.230 nan 0.000 0.469 104 L N 1.725 122.877 121.223 -0.117 0.000 2.043 104 L HA -0.121 4.872 4.340 1.089 0.000 0.212 104 L C -0.473 176.386 176.870 -0.019 0.000 1.075 104 L CA 2.234 57.052 54.840 -0.038 0.000 0.752 104 L CB -1.247 40.758 42.059 -0.090 0.000 0.891 104 L HN 0.072 nan 8.230 nan 0.000 0.432 105 P HA -0.123 nan 4.420 nan 0.000 0.218 105 P C 1.592 178.684 177.300 -0.346 0.000 1.146 105 P CA 1.532 64.498 63.100 -0.224 0.000 0.813 105 P CB -0.061 31.455 31.700 -0.306 0.000 0.778 106 S N -2.041 113.346 115.700 -0.522 0.000 2.547 106 S HA -0.002 5.122 4.470 1.089 0.000 0.235 106 S C 0.689 174.868 174.600 -0.701 0.000 0.980 106 S CA 0.829 58.649 58.200 -0.634 0.000 0.941 106 S CB -0.742 61.974 63.200 -0.807 0.000 0.763 106 S HN 0.192 nan 8.310 nan 0.000 0.532 107 F N 1.337 121.290 119.950 0.005 0.000 2.683 107 F HA 0.281 5.461 4.527 1.088 0.000 0.306 107 F C 1.167 176.994 175.800 0.045 0.000 1.102 107 F CA -0.764 57.300 58.000 0.106 0.000 1.244 107 F CB -0.228 38.831 39.000 0.099 0.000 1.029 107 F HN -0.001 nan 8.300 nan 0.000 0.545 108 S N -0.025 115.708 115.700 0.054 0.000 2.580 108 S HA 0.012 5.136 4.470 1.089 0.000 0.266 108 S C 1.375 175.969 174.600 -0.009 0.000 1.354 108 S CA -0.560 57.649 58.200 0.014 0.000 1.008 108 S CB 0.834 64.004 63.200 -0.051 0.000 0.898 108 S HN 0.291 nan 8.310 nan 0.000 0.555 109 Q N 0.387 120.182 119.800 -0.007 0.000 2.096 109 Q HA -0.203 4.791 4.340 1.089 0.000 0.204 109 Q C 2.137 178.036 176.000 -0.169 0.000 0.982 109 Q CA 1.860 57.641 55.803 -0.038 0.000 0.850 109 Q CB -0.549 28.180 28.738 -0.014 0.000 0.901 109 Q HN 0.872 nan 8.270 nan 0.000 0.422 110 Q N 0.526 120.229 119.800 -0.162 0.000 2.084 110 Q HA -0.061 4.932 4.340 1.089 0.000 0.202 110 Q C 1.898 177.725 176.000 -0.289 0.000 0.978 110 Q CA 1.755 57.431 55.803 -0.212 0.000 0.844 110 Q CB -0.450 28.198 28.738 -0.150 0.000 0.898 110 Q HN 0.371 nan 8.270 nan 0.000 0.426 111 A N -0.155 122.485 122.820 -0.300 0.000 1.902 111 A HA -0.183 4.790 4.320 1.089 0.000 0.217 111 A C 1.969 179.093 177.584 -0.766 0.000 1.181 111 A CA 1.781 53.497 52.037 -0.535 0.000 0.623 111 A CB -0.509 18.193 19.000 -0.496 0.000 0.818 111 A HN 0.387 nan 8.150 nan 0.000 0.443 112 M N -0.217 119.157 119.600 -0.376 0.000 2.117 112 M HA -0.133 5.001 4.480 1.089 0.000 0.262 112 M C 1.930 178.082 176.300 -0.247 0.000 1.065 112 M CA 1.646 56.860 55.300 -0.144 0.000 1.114 112 M CB -1.193 31.441 32.600 0.056 0.000 1.361 112 M HN 0.409 nan 8.290 nan 0.000 0.408 113 K N -0.356 119.729 120.400 -0.524 0.000 2.152 113 K HA -0.098 4.876 4.320 1.089 0.000 0.206 113 K C 2.031 178.468 176.600 -0.272 0.000 1.048 113 K CA 1.311 57.208 56.287 -0.650 0.000 0.933 113 K CB -0.487 31.594 32.500 -0.698 0.000 0.721 113 K HN 0.486 nan 8.250 nan 0.000 0.447 114 G N -0.282 108.338 108.800 -0.301 0.000 2.484 114 G HA2 -0.188 4.425 3.960 1.089 0.000 0.218 114 G HA3 -0.188 4.425 3.960 1.089 0.000 0.218 114 G C 0.917 175.780 174.900 -0.061 0.000 1.130 114 G CA 0.429 45.403 45.100 -0.211 0.000 0.784 114 G HN 0.204 nan 8.290 nan 0.000 0.543 115 Y N -0.596 119.726 120.300 0.036 0.000 2.490 115 Y HA 0.120 5.322 4.550 1.088 0.000 0.285 115 Y C 2.317 178.280 175.900 0.104 0.000 1.117 115 Y CA -0.168 57.978 58.100 0.076 0.000 1.262 115 Y CB -0.884 37.635 38.460 0.099 0.000 1.043 115 Y HN 0.420 nan 8.280 nan 0.000 0.553 116 H N 0.366 119.557 119.070 0.201 0.000 2.321 116 H HA -0.217 4.990 4.556 1.086 0.000 0.295 116 H C 2.257 177.695 175.328 0.182 0.000 1.102 116 H CA 2.107 58.303 56.048 0.246 0.000 1.266 116 H CB -0.052 29.907 29.762 0.327 0.000 1.363 116 H HN 0.223 nan 8.280 nan 0.000 0.492 117 A N 0.048 122.981 122.820 0.188 0.000 1.972 117 A HA -0.163 4.811 4.320 1.089 0.000 0.219 117 A C 2.453 180.066 177.584 0.047 0.000 1.169 117 A CA 1.783 53.879 52.037 0.099 0.000 0.635 117 A CB -0.579 18.488 19.000 0.112 0.000 0.810 117 A HN 0.556 nan 8.150 nan 0.000 0.446 118 M N -1.426 118.224 119.600 0.085 0.000 2.236 118 M HA -0.002 5.132 4.480 1.089 0.000 0.266 118 M C 2.291 178.622 176.300 0.052 0.000 1.070 118 M CA 1.118 56.467 55.300 0.083 0.000 1.137 118 M CB -0.290 32.386 32.600 0.125 0.000 1.378 118 M HN 0.397 nan 8.290 nan 0.000 0.426 119 M N -0.564 119.049 119.600 0.022 0.000 2.117 119 M HA -0.187 4.946 4.480 1.089 0.000 0.262 119 M C 2.109 178.364 176.300 -0.075 0.000 1.065 119 M CA 1.284 56.567 55.300 -0.028 0.000 1.114 119 M CB -0.515 32.044 32.600 -0.068 0.000 1.361 119 M HN 0.119 nan 8.290 nan 0.000 0.408 120 V N 0.660 120.485 119.914 -0.148 0.000 2.407 120 V HA -0.289 4.484 4.120 1.089 0.000 0.248 120 V C 2.199 178.262 176.094 -0.052 0.000 1.055 120 V CA 2.062 64.292 62.300 -0.117 0.000 1.049 120 V CB -0.823 30.928 31.823 -0.120 0.000 0.662 120 V HN 0.528 nan 8.190 nan 0.000 0.455 121 D N 0.428 120.817 120.400 -0.017 0.000 2.104 121 D HA -0.189 5.104 4.640 1.089 0.000 0.194 121 D C 2.035 178.338 176.300 0.004 0.000 0.994 121 D CA 1.623 55.625 54.000 0.004 0.000 0.830 121 D CB -0.007 40.814 40.800 0.034 0.000 0.959 121 D HN 0.325 nan 8.370 nan 0.000 0.452 122 I N 1.360 121.952 120.570 0.036 0.000 2.315 122 I HA -0.132 4.691 4.170 1.089 0.000 0.248 122 I C 2.711 178.813 176.117 -0.024 0.000 1.117 122 I CA 0.800 62.143 61.300 0.073 0.000 1.404 122 I CB -1.683 36.412 38.000 0.158 0.000 1.071 122 I HN -0.020 nan 8.210 nan 0.000 0.419 123 A N 0.713 123.502 122.820 -0.051 0.000 1.930 123 A HA -0.109 4.865 4.320 1.089 0.000 0.217 123 A C 2.571 180.044 177.584 -0.184 0.000 1.175 123 A CA 1.457 53.430 52.037 -0.107 0.000 0.627 123 A CB -0.885 18.070 19.000 -0.075 0.000 0.815 123 A HN 0.234 nan 8.150 nan 0.000 0.443 124 V N 0.099 119.921 119.914 -0.152 0.000 2.343 124 V HA -0.317 4.456 4.120 1.089 0.000 0.247 124 V C 2.638 178.567 176.094 -0.275 0.000 1.051 124 V CA 2.228 64.419 62.300 -0.182 0.000 1.036 124 V CB -0.845 30.908 31.823 -0.116 0.000 0.654 124 V HN 0.643 nan 8.190 nan 0.000 0.451 125 Q N -0.811 118.800 119.800 -0.315 0.000 2.096 125 Q HA -0.252 4.742 4.340 1.089 0.000 0.204 125 Q C 2.281 177.696 176.000 -0.975 0.000 0.982 125 Q CA 1.853 57.337 55.803 -0.531 0.000 0.850 125 Q CB -0.335 28.135 28.738 -0.446 0.000 0.901 125 Q HN 0.552 nan 8.270 nan 0.000 0.422 126 L N 0.183 120.778 121.223 -1.047 0.000 2.017 126 L HA -0.164 4.829 4.340 1.089 0.000 0.208 126 L C 2.167 178.528 176.870 -0.848 0.000 1.073 126 L CA 1.441 55.607 54.840 -1.125 0.000 0.745 126 L CB -0.471 41.154 42.059 -0.723 0.000 0.894 126 L HN -0.032 nan 8.230 nan 0.000 0.432 127 V N -0.305 119.310 119.914 -0.498 0.000 2.343 127 V HA -0.332 4.441 4.120 1.089 0.000 0.247 127 V C 2.573 178.612 176.094 -0.091 0.000 1.051 127 V CA 2.128 64.325 62.300 -0.172 0.000 1.036 127 V CB -0.706 31.012 31.823 -0.174 0.000 0.654 127 V HN 0.579 nan 8.190 nan 0.000 0.451 128 Q N -0.268 119.399 119.800 -0.222 0.000 2.124 128 Q HA -0.251 4.743 4.340 1.089 0.000 0.202 128 Q C 2.365 178.297 176.000 -0.114 0.000 0.977 128 Q CA 1.693 57.409 55.803 -0.146 0.000 0.850 128 Q CB -0.233 28.400 28.738 -0.175 0.000 0.901 128 Q HN 0.615 nan 8.270 nan 0.000 0.429 129 K N 0.105 120.365 120.400 -0.233 0.000 2.026 129 K HA -0.177 4.797 4.320 1.089 0.000 0.208 129 K C 1.613 178.289 176.600 0.127 0.000 1.048 129 K CA 1.335 57.557 56.287 -0.109 0.000 0.929 129 K CB -0.003 32.383 32.500 -0.191 0.000 0.713 129 K HN 0.201 nan 8.250 nan 0.000 0.439 130 W N 1.938 123.160 121.300 -0.130 0.000 2.388 130 W HA -0.036 5.271 4.660 1.078 0.000 0.294 130 W C 1.917 178.434 176.519 -0.003 0.000 1.212 130 W CA 0.345 57.578 57.345 -0.187 0.000 1.271 130 W CB -0.659 28.460 29.460 -0.569 0.000 1.126 130 W HN 0.189 nan 8.180 nan 0.000 0.535 131 E N 0.196 120.642 120.200 0.410 0.000 2.204 131 E HA -0.161 4.843 4.350 1.089 0.000 0.195 131 E C 1.806 178.491 176.600 0.142 0.000 0.990 131 E CA 1.027 57.615 56.400 0.313 0.000 0.821 131 E CB -0.308 29.491 29.700 0.165 0.000 0.750 131 E HN 0.400 nan 8.360 nan 0.000 0.477 132 R N 0.120 120.677 120.500 0.094 0.000 2.310 132 R HA 0.183 5.177 4.340 1.089 0.000 0.202 132 R C 0.718 177.033 176.300 0.026 0.000 0.933 132 R CA -0.140 55.984 56.100 0.040 0.000 1.054 132 R CB 0.153 30.459 30.300 0.011 0.000 0.985 132 R HN 0.039 nan 8.270 nan 0.000 0.489 133 L N 1.895 123.135 121.223 0.029 0.000 2.439 133 L HA 0.063 5.056 4.340 1.089 0.000 0.269 133 L C 0.456 177.312 176.870 -0.024 0.000 1.179 133 L CA -0.226 54.603 54.840 -0.018 0.000 0.828 133 L CB 0.226 42.243 42.059 -0.069 0.000 1.106 133 L HN 0.130 nan 8.230 nan 0.000 0.467 134 N N 1.099 119.777 118.700 -0.036 0.000 2.381 134 N HA 0.119 5.513 4.740 1.089 0.000 0.254 134 N C 0.828 176.312 175.510 -0.045 0.000 1.264 134 N CA 0.174 53.206 53.050 -0.031 0.000 0.942 134 N CB 1.103 39.574 38.487 -0.028 0.000 1.190 134 N HN 0.729 nan 8.380 nan 0.000 0.495 135 A N 0.679 123.478 122.820 -0.035 0.000 1.986 135 A HA -0.207 4.767 4.320 1.089 0.000 0.220 135 A C 1.283 178.835 177.584 -0.053 0.000 1.171 135 A CA 1.865 53.877 52.037 -0.042 0.000 0.640 135 A CB -0.416 18.568 19.000 -0.028 0.000 0.811 135 A HN 0.796 nan 8.150 nan 0.000 0.451 136 D N -0.156 120.219 120.400 -0.042 0.000 2.349 136 D HA 0.013 5.307 4.640 1.089 0.000 0.224 136 D C 0.410 176.690 176.300 -0.034 0.000 1.029 136 D CA 0.165 54.146 54.000 -0.032 0.000 0.879 136 D CB -0.259 40.532 40.800 -0.015 0.000 0.906 136 D HN 0.605 nan 8.370 nan 0.000 0.528 137 E N 0.338 120.494 120.200 -0.073 0.000 2.280 137 E HA 0.278 5.282 4.350 1.089 0.000 0.261 137 E C 0.400 176.910 176.600 -0.150 0.000 1.088 137 E CA -0.621 55.705 56.400 -0.123 0.000 0.915 137 E CB 0.936 30.544 29.700 -0.154 0.000 1.141 137 E HN 0.363 nan 8.360 nan 0.000 0.433 138 H N -1.057 117.900 119.070 -0.189 0.000 2.931 138 H HA 0.533 5.742 4.556 1.088 0.000 0.331 138 H C -0.904 174.263 175.328 -0.269 0.000 1.273 138 H CA -1.040 54.839 56.048 -0.281 0.000 1.171 138 H CB 0.589 30.210 29.762 -0.235 0.000 1.898 138 H HN 0.300 nan 8.280 nan 0.000 0.562 139 I N 0.997 121.419 120.570 -0.246 0.000 2.377 139 I HA 0.135 4.958 4.170 1.089 0.000 0.293 139 I C -0.132 175.889 176.117 -0.159 0.000 0.987 139 I CA -0.422 60.657 61.300 -0.369 0.000 1.185 139 I CB 1.787 39.312 38.000 -0.790 0.000 1.341 139 I HN 0.434 nan 8.210 nan 0.000 0.455 140 E N 5.152 125.292 120.200 -0.101 0.000 2.001 140 E HA 0.139 5.143 4.350 1.089 0.000 0.279 140 E C 0.678 177.218 176.600 -0.101 0.000 1.045 140 E CA -0.284 56.073 56.400 -0.071 0.000 0.833 140 E CB 1.454 31.144 29.700 -0.017 0.000 1.077 140 E HN 0.459 nan 8.360 nan 0.000 0.397 141 V N 5.663 125.422 119.914 -0.258 0.000 2.237 141 V HA -0.185 4.589 4.120 1.089 0.000 0.245 141 V C -0.946 175.128 176.094 -0.034 0.000 1.046 141 V CA 1.692 63.862 62.300 -0.216 0.000 1.007 141 V CB -1.073 30.401 31.823 -0.580 0.000 0.638 141 V HN 0.601 nan 8.190 nan 0.000 0.445 142 P HA -0.101 nan 4.420 nan 0.000 0.219 142 P C 1.359 178.662 177.300 0.005 0.000 1.150 142 P CA 1.217 64.307 63.100 -0.016 0.000 0.814 142 P CB 0.052 31.718 31.700 -0.058 0.000 0.787 143 E N 0.045 120.244 120.200 -0.002 0.000 2.051 143 E HA -0.168 4.836 4.350 1.089 0.000 0.192 143 E C 1.774 178.388 176.600 0.024 0.000 0.991 143 E CA 1.313 57.717 56.400 0.006 0.000 0.799 143 E CB -0.828 28.874 29.700 0.002 0.000 0.748 143 E HN 0.217 nan 8.360 nan 0.000 0.449 144 D N -0.687 119.773 120.400 0.101 0.000 2.183 144 D HA -0.067 5.227 4.640 1.089 0.000 0.203 144 D C 1.626 178.009 176.300 0.137 0.000 0.969 144 D CA 0.704 54.813 54.000 0.181 0.000 0.842 144 D CB 0.018 41.084 40.800 0.444 0.000 0.957 144 D HN 0.119 nan 8.370 nan 0.000 0.484 145 M N 0.060 119.737 119.600 0.128 0.000 2.254 145 M HA -0.043 5.090 4.480 1.089 0.000 0.265 145 M C 1.968 178.318 176.300 0.084 0.000 1.066 145 M CA 0.952 56.322 55.300 0.117 0.000 1.123 145 M CB -1.046 31.623 32.600 0.115 0.000 1.388 145 M HN -0.099 nan 8.290 nan 0.000 0.425 146 T N 0.218 114.803 114.554 0.052 0.000 2.904 146 T HA -0.041 4.963 4.350 1.089 0.000 0.267 146 T C 1.986 176.639 174.700 -0.077 0.000 1.059 146 T CA 0.882 63.016 62.100 0.058 0.000 1.137 146 T CB -0.027 68.874 68.868 0.055 0.000 0.879 146 T HN 0.368 nan 8.240 nan 0.000 0.467 147 R N 0.474 120.857 120.500 -0.194 0.000 2.073 147 R HA -0.014 4.980 4.340 1.089 0.000 0.234 147 R C 2.438 178.502 176.300 -0.394 0.000 1.134 147 R CA 1.174 56.991 56.100 -0.471 0.000 0.952 147 R CB -0.632 29.068 30.300 -1.000 0.000 0.850 147 R HN 0.296 nan 8.270 nan 0.000 0.433 148 L N 0.868 122.021 121.223 -0.116 0.000 2.017 148 L HA -0.176 4.817 4.340 1.089 0.000 0.208 148 L C 2.496 179.429 176.870 0.104 0.000 1.073 148 L CA 2.149 57.072 54.840 0.140 0.000 0.745 148 L CB -0.452 41.733 42.059 0.210 0.000 0.894 148 L HN 0.303 nan 8.230 nan 0.000 0.432 149 T N -2.560 112.057 114.554 0.105 0.000 2.896 149 T HA -0.163 4.841 4.350 1.089 0.000 0.263 149 T C 1.848 176.631 174.700 0.139 0.000 1.050 149 T CA 1.067 63.280 62.100 0.189 0.000 1.140 149 T CB -0.657 68.370 68.868 0.265 0.000 0.877 149 T HN 0.281 nan 8.240 nan 0.000 0.457 150 L N 1.948 123.104 121.223 -0.111 0.000 2.017 150 L HA -0.013 4.980 4.340 1.089 0.000 0.208 150 L C 1.892 178.662 176.870 -0.167 0.000 1.073 150 L CA 2.038 56.593 54.840 -0.476 0.000 0.745 150 L CB -0.889 40.630 42.059 -0.901 0.000 0.894 150 L HN 0.069 nan 8.230 nan 0.000 0.432 151 D N -1.125 119.248 120.400 -0.046 0.000 2.149 151 D HA -0.164 5.130 4.640 1.089 0.000 0.198 151 D C 2.093 178.528 176.300 0.224 0.000 0.990 151 D CA 1.745 55.841 54.000 0.159 0.000 0.839 151 D CB -0.217 40.671 40.800 0.146 0.000 0.948 151 D HN 0.386 nan 8.370 nan 0.000 0.460 152 T N 0.370 115.047 114.554 0.204 0.000 2.737 152 T HA -0.104 4.899 4.350 1.089 0.000 0.265 152 T C 1.919 176.818 174.700 0.333 0.000 1.038 152 T CA 0.416 62.662 62.100 0.243 0.000 1.144 152 T CB -0.216 68.790 68.868 0.231 0.000 0.866 152 T HN 0.058 nan 8.240 nan 0.000 0.434 153 I N 1.665 122.447 120.570 0.353 0.000 2.315 153 I HA 0.018 4.842 4.170 1.089 0.000 0.248 153 I C 2.409 178.773 176.117 0.412 0.000 1.117 153 I CA 1.032 62.533 61.300 0.335 0.000 1.404 153 I CB -0.931 37.245 38.000 0.293 0.000 1.071 153 I HN 0.243 nan 8.210 nan 0.000 0.419 154 G N 0.441 109.519 108.800 0.463 0.000 2.459 154 G HA2 -0.284 4.330 3.960 1.089 0.000 0.217 154 G HA3 -0.284 4.330 3.960 1.089 0.000 0.217 154 G C 1.602 176.740 174.900 0.396 0.000 1.183 154 G CA 1.208 46.654 45.100 0.576 0.000 0.776 154 G HN 0.420 nan 8.290 nan 0.000 0.552 155 L N 0.348 121.738 121.223 0.278 0.000 2.049 155 L HA 0.080 5.074 4.340 1.089 0.000 0.203 155 L C 2.873 179.824 176.870 0.136 0.000 1.074 155 L CA 1.547 56.494 54.840 0.178 0.000 0.749 155 L CB -0.816 41.333 42.059 0.150 0.000 0.907 155 L HN 0.275 nan 8.230 nan 0.000 0.439 156 C N -0.139 119.238 119.300 0.128 0.000 2.440 156 C HA 0.021 5.135 4.460 1.089 0.000 0.278 156 C C 2.654 177.547 174.990 -0.163 0.000 1.295 156 C CA 0.667 59.698 59.018 0.022 0.000 1.738 156 C CB -1.806 25.917 27.740 -0.028 0.000 1.987 156 C HN 0.745 nan 8.230 nan 0.000 0.492 157 G N -1.478 107.191 108.800 -0.219 0.000 2.539 157 G HA2 0.071 4.684 3.960 1.089 0.000 0.215 157 G HA3 0.071 4.684 3.960 1.089 0.000 0.215 157 G C 0.983 175.312 174.900 -0.953 0.000 1.141 157 G CA 0.557 45.254 45.100 -0.671 0.000 0.806 157 G HN 0.528 nan 8.290 nan 0.000 0.533 158 F N -1.241 118.719 119.950 0.016 0.000 2.915 158 F HA 0.330 5.510 4.527 1.088 0.000 0.347 158 F C 0.866 176.691 175.800 0.041 0.000 1.104 158 F CA -0.823 57.183 58.000 0.011 0.000 1.126 158 F CB 0.126 39.117 39.000 -0.014 0.000 1.145 158 F HN 0.022 nan 8.300 nan 0.000 0.541 159 N N 1.070 119.860 118.700 0.149 0.000 2.721 159 N HA -0.314 5.080 4.740 1.089 0.000 0.249 159 N C -1.054 174.539 175.510 0.139 0.000 1.072 159 N CA 0.496 53.615 53.050 0.115 0.000 0.710 159 N CB -1.503 37.026 38.487 0.069 0.000 0.993 159 N HN 0.474 nan 8.380 nan 0.000 0.547 160 Y N 0.272 120.579 120.300 0.011 0.000 2.364 160 Y HA 0.513 5.717 4.550 1.089 0.000 0.340 160 Y C 0.115 175.917 175.900 -0.163 0.000 0.975 160 Y CA -0.991 57.035 58.100 -0.123 0.000 1.089 160 Y CB 0.971 39.275 38.460 -0.259 0.000 1.192 160 Y HN 0.001 nan 8.280 nan 0.000 0.454 161 R N 6.234 126.311 120.500 -0.705 0.000 2.204 161 R HA 0.167 5.161 4.340 1.089 0.000 0.341 161 R C 0.035 176.008 176.300 -0.546 0.000 1.035 161 R CA -0.239 55.608 56.100 -0.422 0.000 0.887 161 R CB 0.322 30.472 30.300 -0.249 0.000 1.114 161 R HN 0.792 nan 8.270 nan 0.000 0.473 162 F N 1.446 121.308 119.950 -0.147 0.000 2.293 162 F HA -0.127 5.054 4.527 1.090 0.000 0.300 162 F C 0.899 176.743 175.800 0.074 0.000 1.086 162 F CA 0.616 58.583 58.000 -0.055 0.000 1.375 162 F CB 0.008 38.897 39.000 -0.184 0.000 1.045 162 F HN 0.535 nan 8.300 nan 0.000 0.516 163 N N 0.115 118.951 118.700 0.226 0.000 2.725 163 N HA -0.199 5.194 4.740 1.089 0.000 0.251 163 N C 0.968 176.678 175.510 0.333 0.000 1.031 163 N CA 0.853 54.093 53.050 0.316 0.000 0.720 163 N CB -1.404 37.183 38.487 0.167 0.000 0.930 163 N HN 0.152 nan 8.380 nan 0.000 0.543 164 S N -1.058 114.740 115.700 0.164 0.000 2.453 164 S HA 0.037 5.160 4.470 1.089 0.000 0.231 164 S C 1.270 175.777 174.600 -0.155 0.000 1.005 164 S CA 0.397 58.589 58.200 -0.012 0.000 0.949 164 S CB -0.042 63.005 63.200 -0.254 0.000 0.774 164 S HN 0.422 nan 8.310 nan 0.000 0.510 165 F N -0.046 119.932 119.950 0.048 0.000 2.802 165 F HA 0.169 5.348 4.527 1.087 0.000 0.300 165 F C 0.823 176.466 175.800 -0.263 0.000 1.168 165 F CA 0.082 58.004 58.000 -0.130 0.000 1.433 165 F CB -0.415 38.444 39.000 -0.234 0.000 1.115 165 F HN 0.243 nan 8.300 nan 0.000 0.582 166 Y N -0.248 120.139 120.300 0.146 0.000 2.493 166 Y HA 0.278 5.482 4.550 1.091 0.000 0.275 166 Y C 0.330 176.264 175.900 0.056 0.000 1.183 166 Y CA -0.222 57.935 58.100 0.094 0.000 1.258 166 Y CB -0.036 38.467 38.460 0.072 0.000 1.108 166 Y HN -0.236 nan 8.280 nan 0.000 0.521 167 R N 0.576 121.152 120.500 0.127 0.000 2.575 167 R HA 0.172 5.166 4.340 1.089 0.000 0.293 167 R C -0.113 176.209 176.300 0.037 0.000 0.983 167 R CA -0.382 55.762 56.100 0.073 0.000 0.887 167 R CB 1.261 31.595 30.300 0.057 0.000 1.184 167 R HN 0.195 nan 8.270 nan 0.000 0.445 168 D N 1.548 121.965 120.400 0.028 0.000 2.305 168 D HA -0.081 5.213 4.640 1.089 0.000 0.206 168 D C -0.187 176.116 176.300 0.005 0.000 0.974 168 D CA 0.549 54.559 54.000 0.016 0.000 0.871 168 D CB 0.592 41.400 40.800 0.012 0.000 0.947 168 D HN 0.448 nan 8.370 nan 0.000 0.516 169 Q N 1.142 120.944 119.800 0.003 0.000 2.204 169 Q HA 0.459 5.453 4.340 1.089 0.000 0.254 169 Q C -2.506 173.493 176.000 -0.003 0.000 0.981 169 Q CA -2.132 53.669 55.803 -0.004 0.000 0.897 169 Q CB 0.787 29.520 28.738 -0.009 0.000 1.273 169 Q HN -0.048 nan 8.270 nan 0.000 0.464 170 P HA -0.123 nan 4.420 nan 0.000 0.267 170 P C -0.746 176.579 177.300 0.043 0.000 1.200 170 P CA 0.127 63.236 63.100 0.016 0.000 0.772 170 P CB 0.384 32.089 31.700 0.009 0.000 0.855 171 H N 4.005 123.064 119.070 -0.017 0.000 2.897 171 H HA 0.014 5.224 4.556 1.089 0.000 0.347 171 H C -1.510 173.848 175.328 0.050 0.000 1.068 171 H CA -1.078 54.989 56.048 0.032 0.000 1.426 171 H CB 0.437 30.218 29.762 0.031 0.000 1.410 171 H HN 0.223 nan 8.280 nan 0.000 0.597 172 P HA -0.152 nan 4.420 nan 0.000 0.218 172 P C 1.475 178.907 177.300 0.221 0.000 1.149 172 P CA 0.932 64.079 63.100 0.078 0.000 0.817 172 P CB -0.170 31.519 31.700 -0.017 0.000 0.785 173 F N 0.317 120.480 119.950 0.354 0.000 2.120 173 F HA -0.225 4.955 4.527 1.088 0.000 0.300 173 F C 1.919 177.718 175.800 -0.002 0.000 1.095 173 F CA 1.476 59.550 58.000 0.122 0.000 1.249 173 F CB -0.512 38.521 39.000 0.055 0.000 0.995 173 F HN -0.222 nan 8.300 nan 0.000 0.480 174 I N -0.159 120.476 120.570 0.109 0.000 2.252 174 I HA -0.252 4.572 4.170 1.089 0.000 0.245 174 I C 2.337 178.407 176.117 -0.077 0.000 1.102 174 I CA 1.663 62.958 61.300 -0.008 0.000 1.385 174 I CB -1.815 36.205 38.000 0.035 0.000 1.064 174 I HN 0.161 nan 8.210 nan 0.000 0.414 175 T N 0.601 115.131 114.554 -0.040 0.000 2.746 175 T HA -0.120 4.883 4.350 1.089 0.000 0.267 175 T C 2.168 176.796 174.700 -0.121 0.000 1.039 175 T CA 1.787 63.850 62.100 -0.062 0.000 1.142 175 T CB -0.090 68.758 68.868 -0.034 0.000 0.866 175 T HN 0.254 nan 8.240 nan 0.000 0.444 176 S N 0.876 116.469 115.700 -0.178 0.000 2.387 176 S HA 0.064 5.188 4.470 1.089 0.000 0.226 176 S C 2.007 176.379 174.600 -0.380 0.000 1.026 176 S CA 0.769 58.814 58.200 -0.258 0.000 0.972 176 S CB -0.322 62.712 63.200 -0.277 0.000 0.814 176 S HN 0.434 nan 8.310 nan 0.000 0.477 177 M N 1.366 120.666 119.600 -0.500 0.000 2.080 177 M HA -0.118 5.015 4.480 1.089 0.000 0.260 177 M C 1.883 178.017 176.300 -0.277 0.000 1.068 177 M CA 1.649 56.642 55.300 -0.513 0.000 1.109 177 M CB -0.356 31.929 32.600 -0.526 0.000 1.342 177 M HN 0.167 nan 8.290 nan 0.000 0.405 178 V N 0.608 120.416 119.914 -0.176 0.000 2.343 178 V HA -0.253 4.521 4.120 1.089 0.000 0.247 178 V C 2.442 178.490 176.094 -0.077 0.000 1.051 178 V CA 1.783 64.027 62.300 -0.093 0.000 1.036 178 V CB -0.855 30.932 31.823 -0.061 0.000 0.654 178 V HN 0.499 nan 8.190 nan 0.000 0.451 179 R N -0.285 120.158 120.500 -0.095 0.000 2.120 179 R HA -0.103 4.891 4.340 1.089 0.000 0.234 179 R C 2.329 178.623 176.300 -0.009 0.000 1.123 179 R CA 1.407 57.476 56.100 -0.052 0.000 0.975 179 R CB -0.394 29.873 30.300 -0.055 0.000 0.866 179 R HN 0.553 nan 8.270 nan 0.000 0.446 180 A N 0.657 123.419 122.820 -0.097 0.000 1.930 180 A HA -0.042 4.931 4.320 1.089 0.000 0.215 180 A C 2.085 179.776 177.584 0.179 0.000 1.176 180 A CA 0.760 52.786 52.037 -0.018 0.000 0.632 180 A CB -0.239 18.354 19.000 -0.680 0.000 0.819 180 A HN 0.162 nan 8.150 nan 0.000 0.445 181 L N -0.806 120.456 121.223 0.065 0.000 2.109 181 L HA -0.116 4.878 4.340 1.089 0.000 0.207 181 L C 2.250 179.171 176.870 0.084 0.000 1.086 181 L CA 1.124 56.048 54.840 0.141 0.000 0.760 181 L CB -0.426 41.670 42.059 0.062 0.000 0.910 181 L HN 0.352 nan 8.230 nan 0.000 0.437 182 D N 0.250 120.670 120.400 0.034 0.000 2.104 182 D HA -0.254 5.040 4.640 1.089 0.000 0.194 182 D C 2.010 178.299 176.300 -0.018 0.000 0.994 182 D CA 1.522 55.524 54.000 0.003 0.000 0.830 182 D CB 0.285 41.079 40.800 -0.011 0.000 0.959 182 D HN 0.269 nan 8.370 nan 0.000 0.452 183 E N 0.656 120.851 120.200 -0.007 0.000 2.072 183 E HA -0.079 4.925 4.350 1.089 0.000 0.191 183 E C 1.883 178.344 176.600 -0.230 0.000 0.985 183 E CA 1.572 57.893 56.400 -0.132 0.000 0.801 183 E CB -0.444 29.176 29.700 -0.133 0.000 0.750 183 E HN 0.171 nan 8.360 nan 0.000 0.452 184 A N 1.043 123.818 122.820 -0.075 0.000 1.892 184 A HA -0.260 4.714 4.320 1.089 0.000 0.218 184 A C 2.423 180.000 177.584 -0.012 0.000 1.188 184 A CA 2.216 54.233 52.037 -0.033 0.000 0.631 184 A CB -0.834 18.307 19.000 0.234 0.000 0.822 184 A HN 0.516 nan 8.150 nan 0.000 0.447 185 M N -0.656 118.950 119.600 0.010 0.000 2.175 185 M HA -0.154 4.980 4.480 1.089 0.000 0.264 185 M C 1.441 177.716 176.300 -0.042 0.000 1.063 185 M CA 1.829 57.137 55.300 0.013 0.000 1.119 185 M CB -0.282 32.322 32.600 0.007 0.000 1.377 185 M HN 0.408 nan 8.290 nan 0.000 0.415 186 N N 0.524 119.162 118.700 -0.104 0.000 2.270 186 N HA -0.094 5.299 4.740 1.089 0.000 0.181 186 N C 1.356 176.734 175.510 -0.220 0.000 1.016 186 N CA 1.017 53.986 53.050 -0.135 0.000 0.870 186 N CB -0.247 38.158 38.487 -0.136 0.000 0.979 186 N HN 0.414 nan 8.380 nan 0.000 0.431 187 K N 0.737 120.924 120.400 -0.355 0.000 2.362 187 K HA 0.069 5.043 4.320 1.089 0.000 0.200 187 K C 1.776 178.237 176.600 -0.232 0.000 1.046 187 K CA 0.239 56.203 56.287 -0.538 0.000 0.952 187 K CB -0.017 31.786 32.500 -1.161 0.000 0.753 187 K HN 0.166 nan 8.250 nan 0.000 0.466 188 L N 0.725 121.941 121.223 -0.011 0.000 2.127 188 L HA -0.231 4.763 4.340 1.089 0.000 0.211 188 L C 1.856 178.769 176.870 0.073 0.000 1.089 188 L CA 1.303 56.237 54.840 0.157 0.000 0.757 188 L CB -0.335 41.795 42.059 0.119 0.000 0.899 188 L HN 0.278 nan 8.230 nan 0.000 0.434 189 Q N -0.805 118.992 119.800 -0.006 0.000 2.220 189 Q HA 0.131 5.124 4.340 1.089 0.000 0.205 189 Q C 0.333 176.313 176.000 -0.034 0.000 0.865 189 Q CA 0.036 55.837 55.803 -0.002 0.000 0.960 189 Q CB 0.041 28.766 28.738 -0.021 0.000 1.097 189 Q HN 0.217 nan 8.270 nan 0.000 0.493 190 R N 0.721 121.168 120.500 -0.088 0.000 2.242 190 R HA 0.405 5.399 4.340 1.089 0.000 0.334 190 R C 0.476 176.762 176.300 -0.023 0.000 1.071 190 R CA 0.354 56.382 56.100 -0.121 0.000 0.922 190 R CB 0.750 30.820 30.300 -0.384 0.000 1.023 190 R HN 0.397 nan 8.270 nan 0.000 0.458 191 A N 3.891 126.728 122.820 0.029 0.000 1.968 191 A HA -0.042 4.931 4.320 1.089 0.000 0.217 191 A C 0.419 178.041 177.584 0.063 0.000 1.169 191 A CA 0.865 52.929 52.037 0.045 0.000 0.638 191 A CB 0.209 19.233 19.000 0.040 0.000 0.812 191 A HN 0.618 nan 8.150 nan 0.000 0.446 192 N N -0.153 118.611 118.700 0.106 0.000 2.804 192 N HA 0.255 5.649 4.740 1.089 0.000 0.251 192 N C -2.617 173.009 175.510 0.193 0.000 1.250 192 N CA -1.171 51.954 53.050 0.125 0.000 0.820 192 N CB 1.221 39.779 38.487 0.118 0.000 1.156 192 N HN 0.064 nan 8.380 nan 0.000 0.512 193 P HA -0.031 nan 4.420 nan 0.000 0.225 193 P C 0.246 177.619 177.300 0.122 0.000 1.148 193 P CA 1.146 64.222 63.100 -0.040 0.000 0.779 193 P CB 0.471 32.121 31.700 -0.084 0.000 0.780 194 D N -1.490 118.992 120.400 0.136 0.000 2.363 194 D HA 0.005 5.299 4.640 1.089 0.000 0.214 194 D C 0.190 176.557 176.300 0.113 0.000 1.093 194 D CA 0.003 54.074 54.000 0.118 0.000 0.837 194 D CB -0.571 40.271 40.800 0.069 0.000 0.948 194 D HN 0.113 nan 8.370 nan 0.000 0.507 195 D N 1.294 121.779 120.400 0.142 0.000 2.586 195 D HA -0.064 5.229 4.640 1.089 0.000 0.234 195 D C -1.567 174.701 176.300 -0.054 0.000 1.132 195 D CA -1.158 52.842 54.000 -0.000 0.000 0.860 195 D CB 1.413 42.137 40.800 -0.126 0.000 1.159 195 D HN -0.048 nan 8.370 nan 0.000 0.490 196 P HA -0.052 nan 4.420 nan 0.000 0.228 196 P C 0.749 177.976 177.300 -0.122 0.000 1.151 196 P CA 1.065 64.131 63.100 -0.056 0.000 0.770 196 P CB 0.083 31.758 31.700 -0.042 0.000 0.786 197 A N -1.630 121.033 122.820 -0.261 0.000 2.125 197 A HA -0.176 4.798 4.320 1.089 0.000 0.219 197 A C 1.119 178.473 177.584 -0.384 0.000 1.156 197 A CA 1.227 53.046 52.037 -0.364 0.000 0.671 197 A CB -1.398 17.297 19.000 -0.509 0.000 0.794 197 A HN 0.188 nan 8.150 nan 0.000 0.459 198 Y N -0.105 120.174 120.300 -0.036 0.000 2.468 198 Y HA 0.096 5.299 4.550 1.090 0.000 0.268 198 Y C 1.337 177.213 175.900 -0.040 0.000 1.177 198 Y CA -0.673 57.397 58.100 -0.051 0.000 1.265 198 Y CB -0.217 38.200 38.460 -0.073 0.000 1.103 198 Y HN 0.252 nan 8.280 nan 0.000 0.522 199 D N 0.600 121.042 120.400 0.070 0.000 2.133 199 D HA -0.215 5.079 4.640 1.089 0.000 0.195 199 D C 2.056 178.386 176.300 0.049 0.000 0.997 199 D CA 1.664 55.694 54.000 0.051 0.000 0.840 199 D CB 0.061 40.874 40.800 0.020 0.000 0.947 199 D HN 0.381 nan 8.370 nan 0.000 0.452 200 E N 0.790 121.015 120.200 0.041 0.000 2.158 200 E HA -0.081 4.922 4.350 1.089 0.000 0.191 200 E C 1.475 178.104 176.600 0.048 0.000 0.982 200 E CA 0.989 57.410 56.400 0.036 0.000 0.823 200 E CB -0.291 29.422 29.700 0.021 0.000 0.766 200 E HN 0.232 nan 8.360 nan 0.000 0.468 201 N N 0.194 118.930 118.700 0.060 0.000 2.104 201 N HA -0.155 5.238 4.740 1.089 0.000 0.190 201 N C 1.544 177.077 175.510 0.038 0.000 1.024 201 N CA 1.846 54.919 53.050 0.038 0.000 0.853 201 N CB -0.042 38.459 38.487 0.023 0.000 1.008 201 N HN 0.125 nan 8.380 nan 0.000 0.424 202 K N 0.362 120.790 120.400 0.047 0.000 2.025 202 K HA 0.007 4.981 4.320 1.089 0.000 0.207 202 K C 2.054 178.730 176.600 0.126 0.000 1.049 202 K CA 0.523 56.856 56.287 0.076 0.000 0.933 202 K CB -0.046 32.490 32.500 0.060 0.000 0.714 202 K HN 0.071 nan 8.250 nan 0.000 0.438 203 R N 1.410 121.961 120.500 0.085 0.000 2.096 203 R HA -0.226 4.768 4.340 1.089 0.000 0.240 203 R C 2.310 178.655 176.300 0.075 0.000 1.139 203 R CA 1.951 58.094 56.100 0.072 0.000 0.952 203 R CB -0.176 30.152 30.300 0.046 0.000 0.854 203 R HN 0.195 nan 8.270 nan 0.000 0.436 204 Q N -0.446 119.401 119.800 0.078 0.000 2.119 204 Q HA -0.130 4.864 4.340 1.089 0.000 0.201 204 Q C 1.807 177.871 176.000 0.106 0.000 0.972 204 Q CA 1.423 57.266 55.803 0.066 0.000 0.847 204 Q CB -0.503 28.267 28.738 0.052 0.000 0.903 204 Q HN 0.264 nan 8.270 nan 0.000 0.433 205 F N 0.623 120.550 119.950 -0.038 0.000 2.095 205 F HA -0.215 4.965 4.527 1.089 0.000 0.298 205 F C 2.017 177.796 175.800 -0.035 0.000 1.104 205 F CA 1.669 59.642 58.000 -0.046 0.000 1.232 205 F CB -0.205 38.781 39.000 -0.024 0.000 0.987 205 F HN 0.167 nan 8.300 nan 0.000 0.475 206 Q N 0.165 120.028 119.800 0.105 0.000 2.119 206 Q HA -0.221 4.772 4.340 1.089 0.000 0.201 206 Q C 2.251 178.214 176.000 -0.061 0.000 0.972 206 Q CA 1.702 57.504 55.803 -0.003 0.000 0.847 206 Q CB -0.717 28.055 28.738 0.056 0.000 0.903 206 Q HN 0.676 nan 8.270 nan 0.000 0.433 207 E N 0.663 120.842 120.200 -0.034 0.000 2.106 207 E HA -0.185 4.818 4.350 1.089 0.000 0.192 207 E C 0.951 177.491 176.600 -0.100 0.000 0.984 207 E CA 1.045 57.417 56.400 -0.047 0.000 0.806 207 E CB 0.143 29.830 29.700 -0.022 0.000 0.750 207 E HN 0.187 nan 8.360 nan 0.000 0.458 208 D N 0.867 121.178 120.400 -0.149 0.000 2.117 208 D HA -0.154 5.140 4.640 1.089 0.000 0.197 208 D C 2.109 178.215 176.300 -0.323 0.000 0.987 208 D CA 1.181 55.036 54.000 -0.242 0.000 0.829 208 D CB -0.184 40.452 40.800 -0.274 0.000 0.961 208 D HN 0.362 nan 8.370 nan 0.000 0.460 209 I N 0.532 120.880 120.570 -0.370 0.000 2.394 209 I HA -0.230 4.594 4.170 1.089 0.000 0.251 209 I C 2.277 178.305 176.117 -0.148 0.000 1.136 209 I CA 0.794 61.906 61.300 -0.313 0.000 1.425 209 I CB -0.085 37.731 38.000 -0.308 0.000 1.079 209 I HN -0.098 nan 8.210 nan 0.000 0.425 210 K N 1.221 121.556 120.400 -0.109 0.000 2.097 210 K HA -0.085 4.888 4.320 1.089 0.000 0.205 210 K C 1.873 178.449 176.600 -0.040 0.000 1.050 210 K CA 1.270 57.525 56.287 -0.054 0.000 0.938 210 K CB -0.366 32.112 32.500 -0.038 0.000 0.718 210 K HN 0.071 nan 8.250 nan 0.000 0.442 211 V N 1.091 120.969 119.914 -0.060 0.000 2.295 211 V HA -0.275 4.499 4.120 1.089 0.000 0.246 211 V C 2.325 178.438 176.094 0.030 0.000 1.049 211 V CA 2.164 64.452 62.300 -0.020 0.000 1.024 211 V CB -0.425 31.370 31.823 -0.047 0.000 0.648 211 V HN 0.378 nan 8.190 nan 0.000 0.447 212 M N -0.288 119.292 119.600 -0.032 0.000 2.159 212 M HA -0.173 4.961 4.480 1.089 0.000 0.263 212 M C 1.994 178.371 176.300 0.128 0.000 1.063 212 M CA 1.625 56.985 55.300 0.100 0.000 1.110 212 M CB -0.607 31.939 32.600 -0.090 0.000 1.374 212 M HN 0.401 nan 8.290 nan 0.000 0.411 213 N N 0.250 118.974 118.700 0.040 0.000 2.354 213 N HA -0.097 5.297 4.740 1.089 0.000 0.179 213 N C 0.973 176.484 175.510 0.002 0.000 1.021 213 N CA 0.967 54.029 53.050 0.020 0.000 0.887 213 N CB -0.069 38.419 38.487 0.001 0.000 0.974 213 N HN 0.317 nan 8.380 nan 0.000 0.437 214 D N 1.102 121.510 120.400 0.013 0.000 2.144 214 D HA -0.097 5.197 4.640 1.089 0.000 0.200 214 D C 2.038 178.333 176.300 -0.008 0.000 0.978 214 D CA 0.300 54.303 54.000 0.004 0.000 0.833 214 D CB -0.097 40.713 40.800 0.016 0.000 0.961 214 D HN 0.170 nan 8.370 nan 0.000 0.470 215 L N 0.522 121.761 121.223 0.027 0.000 2.027 215 L HA -0.136 4.857 4.340 1.089 0.000 0.206 215 L C 2.146 178.893 176.870 -0.205 0.000 1.074 215 L CA 1.267 56.077 54.840 -0.050 0.000 0.745 215 L CB -0.399 41.716 42.059 0.093 0.000 0.898 215 L HN -0.151 nan 8.230 nan 0.000 0.433 216 V N 0.347 120.182 119.914 -0.131 0.000 2.332 216 V HA -0.331 4.443 4.120 1.089 0.000 0.248 216 V C 2.324 178.323 176.094 -0.157 0.000 1.055 216 V CA 2.010 64.205 62.300 -0.175 0.000 1.038 216 V CB -1.011 30.761 31.823 -0.084 0.000 0.651 216 V HN 0.492 nan 8.190 nan 0.000 0.450 217 D N 0.194 120.534 120.400 -0.101 0.000 2.133 217 D HA -0.202 5.092 4.640 1.089 0.000 0.192 217 D C 2.216 178.457 176.300 -0.098 0.000 1.001 217 D CA 1.509 55.460 54.000 -0.081 0.000 0.844 217 D CB -0.274 40.496 40.800 -0.049 0.000 0.944 217 D HN 0.473 nan 8.370 nan 0.000 0.447 218 K N 0.112 120.434 120.400 -0.130 0.000 2.057 218 K HA -0.032 4.942 4.320 1.089 0.000 0.206 218 K C 2.381 178.869 176.600 -0.187 0.000 1.050 218 K CA 0.558 56.774 56.287 -0.119 0.000 0.935 218 K CB -0.062 32.376 32.500 -0.104 0.000 0.715 218 K HN 0.170 nan 8.250 nan 0.000 0.439 219 I N 1.053 121.385 120.570 -0.396 0.000 2.226 219 I HA -0.292 4.531 4.170 1.089 0.000 0.245 219 I C 2.272 178.313 176.117 -0.127 0.000 1.100 219 I CA 1.320 62.391 61.300 -0.383 0.000 1.374 219 I CB -0.199 37.481 38.000 -0.533 0.000 1.057 219 I HN 0.139 nan 8.210 nan 0.000 0.413 220 I N 0.476 120.980 120.570 -0.110 0.000 2.252 220 I HA -0.251 4.572 4.170 1.089 0.000 0.245 220 I C 2.739 178.840 176.117 -0.027 0.000 1.102 220 I CA 1.235 62.508 61.300 -0.045 0.000 1.385 220 I CB -0.358 37.615 38.000 -0.044 0.000 1.064 220 I HN 0.177 nan 8.210 nan 0.000 0.414 221 A N 0.256 123.055 122.820 -0.034 0.000 1.930 221 A HA -0.210 4.764 4.320 1.089 0.000 0.217 221 A C 1.927 179.513 177.584 0.002 0.000 1.175 221 A CA 1.736 53.765 52.037 -0.014 0.000 0.627 221 A CB -0.490 18.501 19.000 -0.015 0.000 0.815 221 A HN 0.308 nan 8.150 nan 0.000 0.443 222 D N -0.654 119.756 120.400 0.018 0.000 2.178 222 D HA -0.144 5.150 4.640 1.089 0.000 0.201 222 D C 2.097 178.418 176.300 0.034 0.000 0.980 222 D CA 1.382 55.409 54.000 0.045 0.000 0.842 222 D CB -0.180 40.690 40.800 0.116 0.000 0.948 222 D HN 0.377 nan 8.370 nan 0.000 0.472 223 R N 1.517 122.035 120.500 0.029 0.000 2.073 223 R HA -0.001 4.993 4.340 1.089 0.000 0.229 223 R C 1.863 178.168 176.300 0.009 0.000 1.120 223 R CA 1.251 57.366 56.100 0.025 0.000 0.967 223 R CB -0.228 30.089 30.300 0.029 0.000 0.862 223 R HN -0.013 nan 8.270 nan 0.000 0.436 224 K N -0.172 120.230 120.400 0.003 0.000 2.044 224 K HA -0.100 4.873 4.320 1.089 0.000 0.210 224 K C 1.786 178.384 176.600 -0.003 0.000 1.049 224 K CA 1.668 57.953 56.287 -0.003 0.000 0.927 224 K CB -0.273 32.224 32.500 -0.005 0.000 0.713 224 K HN 0.293 nan 8.250 nan 0.000 0.443 225 A N 0.950 123.770 122.820 0.000 0.000 2.239 225 A HA -0.033 4.941 4.320 1.089 0.000 0.209 225 A C 1.263 178.845 177.584 -0.002 0.000 1.171 225 A CA 0.523 52.559 52.037 -0.001 0.000 0.768 225 A CB -0.147 18.854 19.000 0.000 0.000 0.790 225 A HN 0.249 nan 8.150 nan 0.000 0.478 230 S N 0.964 116.645 115.700 -0.031 0.000 2.599 230 S HA 0.860 5.984 4.470 1.089 0.000 0.294 230 S C -1.189 173.376 174.600 -0.058 0.000 1.094 230 S CA -0.476 57.706 58.200 -0.030 0.000 0.931 230 S CB 1.822 65.011 63.200 -0.019 0.000 1.093 230 S HN 0.802 nan 8.310 nan 0.000 0.488 231 D N 1.776 122.144 120.400 -0.055 0.000 2.363 231 D HA 0.383 5.676 4.640 1.089 0.000 0.258 231 D C -1.213 175.068 176.300 -0.031 0.000 1.259 231 D CA -0.420 53.523 54.000 -0.095 0.000 0.921 231 D CB 0.216 40.960 40.800 -0.094 0.000 1.201 231 D HN 0.537 nan 8.370 nan 0.000 0.524 232 D N 0.873 121.258 120.400 -0.026 0.000 2.846 232 D HA 0.128 5.421 4.640 1.089 0.000 0.273 232 D C 1.039 177.345 176.300 0.009 0.000 1.145 232 D CA -0.721 53.304 54.000 0.041 0.000 1.091 232 D CB 0.205 41.012 40.800 0.010 0.000 1.364 232 D HN 0.130 nan 8.370 nan 0.000 0.613 233 L N -0.408 120.700 121.223 -0.192 0.000 2.046 233 L HA 0.037 5.031 4.340 1.089 0.000 0.208 233 L C 1.986 178.673 176.870 -0.304 0.000 1.077 233 L CA 1.438 56.072 54.840 -0.342 0.000 0.747 233 L CB -0.924 40.726 42.059 -0.681 0.000 0.896 233 L HN 0.519 nan 8.230 nan 0.000 0.432 234 L N -1.077 119.915 121.223 -0.385 0.000 2.141 234 L HA -0.143 4.850 4.340 1.089 0.000 0.209 234 L C 2.258 179.080 176.870 -0.081 0.000 1.094 234 L CA 2.193 56.933 54.840 -0.166 0.000 0.763 234 L CB -1.026 41.008 42.059 -0.042 0.000 0.908 234 L HN 0.317 nan 8.230 nan 0.000 0.437 235 T N -1.384 113.105 114.554 -0.109 0.000 2.684 235 T HA -0.220 4.784 4.350 1.089 0.000 0.267 235 T C 1.680 176.270 174.700 -0.184 0.000 1.036 235 T CA 2.040 64.048 62.100 -0.153 0.000 1.148 235 T CB -0.453 68.276 68.868 -0.230 0.000 0.863 235 T HN 0.519 nan 8.240 nan 0.000 0.436 236 H N 0.429 119.426 119.070 -0.121 0.000 2.395 236 H HA 0.167 5.377 4.556 1.090 0.000 0.299 236 H C 2.349 177.621 175.328 -0.093 0.000 1.070 236 H CA 1.175 57.158 56.048 -0.110 0.000 1.356 236 H CB -0.261 29.416 29.762 -0.142 0.000 1.401 236 H HN 0.236 nan 8.280 nan 0.000 0.524 237 M N -0.091 119.519 119.600 0.016 0.000 2.082 237 M HA -0.197 4.936 4.480 1.089 0.000 0.258 237 M C 1.876 178.184 176.300 0.012 0.000 1.069 237 M CA 1.607 56.911 55.300 0.006 0.000 1.102 237 M CB -0.263 32.344 32.600 0.013 0.000 1.336 237 M HN 0.245 nan 8.290 nan 0.000 0.404 238 L N -0.566 120.654 121.223 -0.004 0.000 2.131 238 L HA -0.138 4.855 4.340 1.089 0.000 0.206 238 L C 1.633 178.492 176.870 -0.018 0.000 1.087 238 L CA 0.811 55.646 54.840 -0.007 0.000 0.767 238 L CB -0.417 41.633 42.059 -0.015 0.000 0.917 238 L HN 0.415 nan 8.230 nan 0.000 0.441 239 N N -0.903 117.775 118.700 -0.037 0.000 2.193 239 N HA 0.085 5.478 4.740 1.089 0.000 0.210 239 N C 0.826 176.316 175.510 -0.034 0.000 1.215 239 N CA 0.270 53.293 53.050 -0.044 0.000 0.901 239 N CB 0.669 39.110 38.487 -0.077 0.000 1.060 239 N HN 0.110 nan 8.380 nan 0.000 0.508 240 G N 1.124 109.915 108.800 -0.015 0.000 2.442 240 G HA2 0.287 4.901 3.960 1.089 0.000 0.249 240 G HA3 0.287 4.901 3.960 1.089 0.000 0.249 240 G C -0.249 174.662 174.900 0.019 0.000 1.263 240 G CA -0.071 45.043 45.100 0.023 0.000 0.846 240 G HN 0.011 nan 8.290 nan 0.000 0.555 241 K N 0.862 121.273 120.400 0.018 0.000 2.164 241 K HA 0.214 5.187 4.320 1.089 0.000 0.258 241 K C -0.779 175.828 176.600 0.012 0.000 0.951 241 K CA -0.771 55.523 56.287 0.012 0.000 0.844 241 K CB 1.911 34.415 32.500 0.006 0.000 1.099 241 K HN 0.539 nan 8.250 nan 0.000 0.435 242 D N 3.136 123.539 120.400 0.007 0.000 2.383 242 D HA 0.069 5.362 4.640 1.089 0.000 0.252 242 D C -1.827 174.475 176.300 0.003 0.000 1.166 242 D CA -2.088 51.911 54.000 -0.001 0.000 0.879 242 D CB 1.266 42.063 40.800 -0.005 0.000 1.164 242 D HN 0.138 nan 8.370 nan 0.000 0.462 243 P HA -0.074 nan 4.420 nan 0.000 0.221 243 P C 0.653 177.957 177.300 0.006 0.000 1.150 243 P CA 0.984 64.087 63.100 0.005 0.000 0.800 243 P CB 0.274 31.978 31.700 0.006 0.000 0.787 244 E N -0.794 119.409 120.200 0.004 0.000 2.046 244 E HA -0.101 4.903 4.350 1.089 0.000 0.190 244 E C 1.752 178.358 176.600 0.011 0.000 0.982 244 E CA 1.895 58.300 56.400 0.008 0.000 0.800 244 E CB -0.601 29.103 29.700 0.008 0.000 0.756 244 E HN 0.357 nan 8.360 nan 0.000 0.449 245 T N -3.281 111.279 114.554 0.010 0.000 3.037 245 T HA 0.254 5.257 4.350 1.089 0.000 0.251 245 T C 1.617 176.325 174.700 0.013 0.000 1.079 245 T CA 0.400 62.509 62.100 0.014 0.000 1.067 245 T CB 0.638 69.516 68.868 0.018 0.000 0.948 245 T HN 0.295 nan 8.240 nan 0.000 0.496 246 G N 1.440 110.246 108.800 0.010 0.000 2.166 246 G HA2 -0.247 4.366 3.960 1.089 0.000 0.260 246 G HA3 -0.247 4.366 3.960 1.089 0.000 0.260 246 G C -0.268 174.638 174.900 0.010 0.000 0.986 246 G CA 0.338 45.443 45.100 0.009 0.000 0.683 246 G HN 0.677 nan 8.290 nan 0.000 0.527 247 E N 1.049 121.257 120.200 0.012 0.000 2.204 247 E HA 0.503 5.507 4.350 1.089 0.000 0.276 247 E C -2.196 174.412 176.600 0.014 0.000 0.974 247 E CA -1.984 54.425 56.400 0.015 0.000 0.815 247 E CB 2.158 31.871 29.700 0.020 0.000 1.119 247 E HN 0.235 nan 8.360 nan 0.000 0.393 248 P HA 0.169 nan 4.420 nan 0.000 0.281 248 P C -0.439 176.876 177.300 0.025 0.000 1.281 248 P CA -0.531 62.578 63.100 0.016 0.000 0.811 248 P CB 0.878 32.585 31.700 0.011 0.000 1.154 249 L N 0.854 122.095 121.223 0.030 0.000 2.461 249 L HA 0.129 5.123 4.340 1.089 0.000 0.272 249 L C 1.175 178.070 176.870 0.042 0.000 1.197 249 L CA -0.225 54.642 54.840 0.045 0.000 0.836 249 L CB -0.260 41.833 42.059 0.056 0.000 1.105 249 L HN 0.482 nan 8.230 nan 0.000 0.477 250 D N 0.129 120.559 120.400 0.051 0.000 2.358 250 D HA 0.005 5.298 4.640 1.089 0.000 0.244 250 D C 0.341 176.661 176.300 0.032 0.000 1.163 250 D CA -0.494 53.530 54.000 0.040 0.000 0.945 250 D CB 0.699 41.526 40.800 0.045 0.000 1.152 250 D HN 0.363 nan 8.370 nan 0.000 0.451 251 D N -0.393 120.015 120.400 0.014 0.000 2.144 251 D HA -0.173 5.121 4.640 1.089 0.000 0.199 251 D C 1.520 177.802 176.300 -0.031 0.000 0.984 251 D CA 1.161 55.158 54.000 -0.005 0.000 0.834 251 D CB -0.114 40.678 40.800 -0.013 0.000 0.955 251 D HN 0.779 nan 8.370 nan 0.000 0.465 252 E N 0.526 120.706 120.200 -0.033 0.000 2.072 252 E HA -0.178 4.825 4.350 1.089 0.000 0.191 252 E C 1.923 178.452 176.600 -0.119 0.000 0.985 252 E CA 0.765 57.095 56.400 -0.116 0.000 0.801 252 E CB -0.014 29.659 29.700 -0.046 0.000 0.750 252 E HN 0.137 nan 8.360 nan 0.000 0.452 253 N N 0.491 119.227 118.700 0.060 0.000 2.188 253 N HA -0.146 5.247 4.740 1.089 0.000 0.184 253 N C 2.076 177.679 175.510 0.155 0.000 1.018 253 N CA 0.999 54.166 53.050 0.195 0.000 0.858 253 N CB -0.062 38.541 38.487 0.192 0.000 0.989 253 N HN 0.244 nan 8.380 nan 0.000 0.426 254 I N 1.172 121.790 120.570 0.081 0.000 2.208 254 I HA -0.255 4.568 4.170 1.089 0.000 0.245 254 I C 2.510 178.674 176.117 0.078 0.000 1.097 254 I CA 1.008 62.360 61.300 0.085 0.000 1.363 254 I CB -0.144 37.885 38.000 0.049 0.000 1.051 254 I HN 0.127 nan 8.210 nan 0.000 0.413 255 R N -0.350 120.139 120.500 -0.018 0.000 2.081 255 R HA -0.191 4.803 4.340 1.089 0.000 0.235 255 R C 2.366 178.695 176.300 0.048 0.000 1.131 255 R CA 1.554 57.623 56.100 -0.052 0.000 0.960 255 R CB -0.551 29.637 30.300 -0.186 0.000 0.856 255 R HN 0.287 nan 8.270 nan 0.000 0.436 256 Y N 1.474 121.842 120.300 0.114 0.000 2.207 256 Y HA -0.211 4.993 4.550 1.089 0.000 0.287 256 Y C 2.618 178.633 175.900 0.191 0.000 1.156 256 Y CA 1.001 59.183 58.100 0.138 0.000 1.182 256 Y CB -0.428 38.105 38.460 0.122 0.000 0.979 256 Y HN 0.051 nan 8.280 nan 0.000 0.521 257 Q N -0.116 119.913 119.800 0.382 0.000 2.079 257 Q HA -0.117 4.876 4.340 1.089 0.000 0.200 257 Q C 2.486 178.769 176.000 0.472 0.000 0.974 257 Q CA 1.373 57.445 55.803 0.449 0.000 0.840 257 Q CB -0.596 28.361 28.738 0.365 0.000 0.898 257 Q HN 0.544 nan 8.270 nan 0.000 0.430 258 I N 0.476 121.225 120.570 0.299 0.000 2.179 258 I HA -0.259 4.565 4.170 1.089 0.000 0.242 258 I C 2.326 178.532 176.117 0.149 0.000 1.088 258 I CA 0.930 62.342 61.300 0.187 0.000 1.357 258 I CB -0.320 37.660 38.000 -0.034 0.000 1.051 258 I HN 0.088 nan 8.210 nan 0.000 0.409 259 I N 0.390 121.080 120.570 0.199 0.000 2.208 259 I HA -0.311 4.513 4.170 1.089 0.000 0.245 259 I C 2.571 178.866 176.117 0.296 0.000 1.097 259 I CA 1.628 63.090 61.300 0.270 0.000 1.363 259 I CB -0.537 37.660 38.000 0.327 0.000 1.051 259 I HN 0.262 nan 8.210 nan 0.000 0.413 260 T N 0.597 115.327 114.554 0.293 0.000 2.652 260 T HA -0.184 4.819 4.350 1.089 0.000 0.267 260 T C 1.615 176.392 174.700 0.128 0.000 1.039 260 T CA 1.684 63.892 62.100 0.180 0.000 1.153 260 T CB -0.372 68.603 68.868 0.178 0.000 0.863 260 T HN 0.149 nan 8.240 nan 0.000 0.428 261 F N 0.672 120.760 119.950 0.229 0.000 2.325 261 F HA 0.211 5.391 4.527 1.089 0.000 0.299 261 F C 2.030 177.972 175.800 0.237 0.000 1.090 261 F CA 0.412 58.563 58.000 0.251 0.000 1.392 261 F CB -0.428 38.782 39.000 0.350 0.000 1.053 261 F HN 0.074 nan 8.300 nan 0.000 0.521 262 L N -0.688 120.730 121.223 0.325 0.000 2.141 262 L HA -0.190 4.804 4.340 1.089 0.000 0.209 262 L C 2.151 179.228 176.870 0.345 0.000 1.094 262 L CA 1.140 56.096 54.840 0.193 0.000 0.763 262 L CB -0.434 41.556 42.059 -0.116 0.000 0.908 262 L HN 0.146 nan 8.230 nan 0.000 0.437 263 I N -0.537 120.220 120.570 0.312 0.000 2.270 263 I HA -0.153 4.671 4.170 1.089 0.000 0.239 263 I C 2.734 178.866 176.117 0.025 0.000 1.080 263 I CA 0.984 62.422 61.300 0.231 0.000 1.383 263 I CB -0.437 37.659 38.000 0.161 0.000 1.097 263 I HN 0.099 nan 8.210 nan 0.000 0.420 264 A N 0.835 123.632 122.820 -0.038 0.000 1.972 264 A HA -0.101 4.872 4.320 1.089 0.000 0.219 264 A C 2.230 179.820 177.584 0.011 0.000 1.169 264 A CA 1.780 53.758 52.037 -0.097 0.000 0.635 264 A CB -1.266 17.655 19.000 -0.131 0.000 0.810 264 A HN 0.504 nan 8.150 nan 0.000 0.446 265 G N -1.814 107.043 108.800 0.094 0.000 2.920 265 G HA2 0.087 4.700 3.960 1.089 0.000 0.208 265 G HA3 0.087 4.700 3.960 1.089 0.000 0.208 265 G C 1.038 176.089 174.900 0.252 0.000 1.159 265 G CA 1.134 46.332 45.100 0.164 0.000 0.784 265 G HN 0.879 nan 8.290 nan 0.000 0.535 266 H N -1.525 117.619 119.070 0.124 0.000 3.678 266 H HA 0.097 5.306 4.556 1.089 0.000 0.246 266 H C 1.693 177.081 175.328 0.099 0.000 1.016 266 H CA 0.764 56.888 56.048 0.126 0.000 1.104 266 H CB 0.016 29.820 29.762 0.070 0.000 1.449 266 H HN 0.266 nan 8.280 nan 0.000 0.606 267 E N 2.716 122.395 120.200 -0.869 0.000 2.047 267 E HA -0.116 4.888 4.350 1.089 0.000 0.191 267 E C 2.064 178.558 176.600 -0.177 0.000 0.987 267 E CA 3.072 59.079 56.400 -0.655 0.000 0.799 267 E CB -0.440 28.965 29.700 -0.492 0.000 0.752 267 E HN 0.515 nan 8.360 nan 0.000 0.449 268 T N -2.624 111.884 114.554 -0.077 0.000 2.951 268 T HA -0.063 4.941 4.350 1.089 0.000 0.268 268 T C 1.933 176.699 174.700 0.111 0.000 1.073 268 T CA 1.443 63.566 62.100 0.038 0.000 1.134 268 T CB -0.745 68.160 68.868 0.062 0.000 0.884 268 T HN 0.079 nan 8.240 nan 0.000 0.479 269 T N 2.686 117.318 114.554 0.131 0.000 2.777 269 T HA -0.101 4.903 4.350 1.089 0.000 0.266 269 T C 2.502 177.303 174.700 0.168 0.000 1.040 269 T CA 1.586 63.801 62.100 0.193 0.000 1.141 269 T CB -0.560 68.457 68.868 0.249 0.000 0.868 269 T HN 0.737 nan 8.240 nan 0.000 0.444 270 S N 1.451 117.229 115.700 0.130 0.000 2.382 270 S HA -0.032 5.091 4.470 1.089 0.000 0.228 270 S C 2.402 177.058 174.600 0.093 0.000 1.027 270 S CA 1.293 59.563 58.200 0.117 0.000 0.991 270 S CB -1.130 62.138 63.200 0.113 0.000 0.823 270 S HN 0.504 nan 8.310 nan 0.000 0.469 271 G N 1.933 110.789 108.800 0.093 0.000 2.421 271 G HA2 -0.098 4.516 3.960 1.089 0.000 0.216 271 G HA3 -0.098 4.516 3.960 1.089 0.000 0.216 271 G C 1.388 176.450 174.900 0.270 0.000 1.171 271 G CA 0.991 46.160 45.100 0.116 0.000 0.775 271 G HN 0.491 nan 8.290 nan 0.000 0.543 272 L N 0.573 121.970 121.223 0.289 0.000 2.017 272 L HA 0.091 5.084 4.340 1.089 0.000 0.208 272 L C 2.683 179.735 176.870 0.303 0.000 1.073 272 L CA 1.449 56.492 54.840 0.339 0.000 0.745 272 L CB -0.654 41.561 42.059 0.259 0.000 0.894 272 L HN 0.207 nan 8.230 nan 0.000 0.432 273 L N -0.919 120.438 121.223 0.223 0.000 2.079 273 L HA -0.222 4.771 4.340 1.089 0.000 0.210 273 L C 2.472 179.458 176.870 0.192 0.000 1.081 273 L CA 1.416 56.374 54.840 0.197 0.000 0.752 273 L CB -0.628 41.529 42.059 0.164 0.000 0.896 273 L HN 0.293 nan 8.230 nan 0.000 0.433 274 S N -0.561 115.222 115.700 0.139 0.000 2.355 274 S HA -0.115 5.008 4.470 1.089 0.000 0.222 274 S C 1.753 176.394 174.600 0.067 0.000 1.031 274 S CA 1.214 59.464 58.200 0.084 0.000 0.993 274 S CB -0.324 62.820 63.200 -0.094 0.000 0.859 274 S HN 0.220 nan 8.310 nan 0.000 0.453 275 F N 1.889 121.902 119.950 0.105 0.000 2.186 275 F HA 0.056 5.231 4.527 1.080 0.000 0.299 275 F C 2.510 178.422 175.800 0.186 0.000 1.090 275 F CA 0.472 58.509 58.000 0.062 0.000 1.307 275 F CB -0.896 38.228 39.000 0.207 0.000 1.019 275 F HN 0.168 nan 8.300 nan 0.000 0.489 276 A N -0.313 122.766 122.820 0.432 0.000 1.898 276 A HA -0.146 4.828 4.320 1.089 0.000 0.216 276 A C 2.119 179.830 177.584 0.211 0.000 1.181 276 A CA 1.373 53.621 52.037 0.351 0.000 0.620 276 A CB -1.067 18.111 19.000 0.297 0.000 0.819 276 A HN 0.311 nan 8.150 nan 0.000 0.442 277 L N -1.429 119.912 121.223 0.196 0.000 2.046 277 L HA -0.150 4.844 4.340 1.089 0.000 0.208 277 L C 2.289 179.263 176.870 0.174 0.000 1.077 277 L CA 2.328 57.254 54.840 0.143 0.000 0.747 277 L CB -0.987 41.153 42.059 0.135 0.000 0.896 277 L HN 0.557 nan 8.230 nan 0.000 0.432 278 Y N -0.704 119.550 120.300 -0.077 0.000 2.081 278 Y HA -0.332 4.874 4.550 1.093 0.000 0.280 278 Y C 2.170 177.848 175.900 -0.371 0.000 1.163 278 Y CA 2.130 59.876 58.100 -0.591 0.000 1.135 278 Y CB -0.635 37.242 38.460 -0.973 0.000 0.970 278 Y HN 0.196 nan 8.280 nan 0.000 0.498 279 F N -0.218 119.553 119.950 -0.298 0.000 2.234 279 F HA -0.161 5.014 4.527 1.079 0.000 0.299 279 F C 2.230 177.690 175.800 -0.567 0.000 1.087 279 F CA 1.198 58.784 58.000 -0.691 0.000 1.340 279 F CB -0.798 37.387 39.000 -1.357 0.000 1.031 279 F HN 0.075 nan 8.300 nan 0.000 0.500 280 L N -0.225 120.916 121.223 -0.136 0.000 2.017 280 L HA -0.189 4.804 4.340 1.089 0.000 0.208 280 L C 2.570 179.431 176.870 -0.015 0.000 1.073 280 L CA 1.398 56.239 54.840 0.003 0.000 0.745 280 L CB -0.866 41.237 42.059 0.074 0.000 0.894 280 L HN 0.148 nan 8.230 nan 0.000 0.432 281 V N -3.302 116.577 119.914 -0.059 0.000 2.626 281 V HA -0.138 4.636 4.120 1.089 0.000 0.252 281 V C 2.195 178.231 176.094 -0.097 0.000 1.067 281 V CA 1.269 63.555 62.300 -0.023 0.000 1.081 281 V CB -0.593 31.272 31.823 0.069 0.000 0.686 281 V HN 0.299 nan 8.190 nan 0.000 0.468 282 K N 1.102 121.354 120.400 -0.247 0.000 2.459 282 K HA 0.169 5.143 4.320 1.089 0.000 0.193 282 K C 0.334 176.885 176.600 -0.082 0.000 1.030 282 K CA 0.305 56.452 56.287 -0.234 0.000 1.026 282 K CB -0.265 31.965 32.500 -0.451 0.000 0.809 282 K HN 0.582 nan 8.250 nan 0.000 0.504 283 N N 0.901 119.584 118.700 -0.028 0.000 2.750 283 N HA 0.135 5.529 4.740 1.089 0.000 0.253 283 N C -2.392 173.155 175.510 0.062 0.000 1.408 283 N CA -1.109 51.977 53.050 0.061 0.000 0.780 283 N CB 1.801 40.402 38.487 0.190 0.000 1.191 283 N HN -0.185 nan 8.380 nan 0.000 0.511 284 P HA -0.143 nan 4.420 nan 0.000 0.217 284 P C 0.917 178.230 177.300 0.022 0.000 1.148 284 P CA 1.523 64.599 63.100 -0.040 0.000 0.828 284 P CB 0.288 31.895 31.700 -0.155 0.000 0.783 285 H N -1.634 117.498 119.070 0.103 0.000 2.395 285 H HA -0.036 5.165 4.556 1.076 0.000 0.299 285 H C 1.854 177.252 175.328 0.117 0.000 1.070 285 H CA 0.516 56.618 56.048 0.091 0.000 1.356 285 H CB -0.318 29.492 29.762 0.080 0.000 1.401 285 H HN -0.116 nan 8.280 nan 0.000 0.524 286 V N 0.888 120.982 119.914 0.301 0.000 2.358 286 V HA -0.223 4.551 4.120 1.089 0.000 0.246 286 V C 2.357 178.644 176.094 0.322 0.000 1.047 286 V CA 1.420 63.933 62.300 0.355 0.000 1.035 286 V CB -0.487 31.613 31.823 0.462 0.000 0.658 286 V HN 0.288 nan 8.190 nan 0.000 0.452 287 L N 0.208 121.581 121.223 0.250 0.000 2.079 287 L HA -0.227 4.767 4.340 1.089 0.000 0.210 287 L C 2.453 179.432 176.870 0.182 0.000 1.081 287 L CA 2.255 57.226 54.840 0.218 0.000 0.752 287 L CB -0.827 41.338 42.059 0.177 0.000 0.896 287 L HN 0.405 nan 8.230 nan 0.000 0.433 288 Q N -0.685 119.206 119.800 0.152 0.000 2.124 288 Q HA -0.240 4.753 4.340 1.089 0.000 0.202 288 Q C 2.185 178.214 176.000 0.049 0.000 0.977 288 Q CA 1.863 57.731 55.803 0.109 0.000 0.850 288 Q CB -0.009 28.804 28.738 0.125 0.000 0.901 288 Q HN 0.545 nan 8.270 nan 0.000 0.429 289 K N -0.412 119.985 120.400 -0.005 0.000 2.057 289 K HA -0.089 4.885 4.320 1.089 0.000 0.206 289 K C 2.052 178.550 176.600 -0.169 0.000 1.050 289 K CA 1.041 57.197 56.287 -0.219 0.000 0.935 289 K CB -0.112 32.044 32.500 -0.573 0.000 0.715 289 K HN 0.222 nan 8.250 nan 0.000 0.439 290 A N 1.431 124.293 122.820 0.071 0.000 1.930 290 A HA -0.053 4.920 4.320 1.089 0.000 0.217 290 A C 2.332 180.014 177.584 0.165 0.000 1.175 290 A CA 1.675 53.866 52.037 0.256 0.000 0.627 290 A CB -0.531 18.706 19.000 0.395 0.000 0.815 290 A HN 0.318 nan 8.150 nan 0.000 0.443 291 A N -0.592 122.315 122.820 0.144 0.000 1.969 291 A HA -0.121 4.852 4.320 1.089 0.000 0.218 291 A C 2.036 179.661 177.584 0.069 0.000 1.169 291 A CA 1.661 53.775 52.037 0.127 0.000 0.635 291 A CB -0.374 18.710 19.000 0.141 0.000 0.810 291 A HN 0.491 nan 8.150 nan 0.000 0.445 292 E N 0.391 120.613 120.200 0.037 0.000 2.110 292 E HA -0.225 4.779 4.350 1.089 0.000 0.193 292 E C 1.899 178.505 176.600 0.010 0.000 0.988 292 E CA 1.557 57.962 56.400 0.008 0.000 0.804 292 E CB -0.204 29.482 29.700 -0.023 0.000 0.745 292 E HN 0.793 nan 8.360 nan 0.000 0.458 293 E N -0.145 120.067 120.200 0.021 0.000 2.072 293 E HA -0.118 4.885 4.350 1.089 0.000 0.190 293 E C 2.012 178.645 176.600 0.055 0.000 0.982 293 E CA 0.927 57.352 56.400 0.043 0.000 0.803 293 E CB -0.125 29.625 29.700 0.083 0.000 0.755 293 E HN 0.235 nan 8.360 nan 0.000 0.453 294 A N 1.453 124.317 122.820 0.074 0.000 1.908 294 A HA -0.167 4.807 4.320 1.089 0.000 0.218 294 A C 2.427 180.025 177.584 0.024 0.000 1.181 294 A CA 2.061 54.137 52.037 0.064 0.000 0.627 294 A CB -0.892 18.163 19.000 0.090 0.000 0.818 294 A HN 0.431 nan 8.150 nan 0.000 0.445 295 A N -0.392 122.434 122.820 0.011 0.000 1.933 295 A HA -0.159 4.815 4.320 1.089 0.000 0.218 295 A C 2.246 179.824 177.584 -0.010 0.000 1.175 295 A CA 1.853 53.880 52.037 -0.018 0.000 0.628 295 A CB -0.444 18.545 19.000 -0.019 0.000 0.814 295 A HN 0.603 nan 8.150 nan 0.000 0.444 296 R N -0.717 119.785 120.500 0.003 0.000 2.090 296 R HA -0.017 4.976 4.340 1.089 0.000 0.228 296 R C 1.689 177.995 176.300 0.010 0.000 1.110 296 R CA 1.612 57.714 56.100 0.004 0.000 0.973 296 R CB -0.230 30.075 30.300 0.007 0.000 0.869 296 R HN 0.265 nan 8.270 nan 0.000 0.440 297 V N 1.011 120.936 119.914 0.018 0.000 2.446 297 V HA -0.014 4.760 4.120 1.089 0.000 0.244 297 V C 1.253 177.360 176.094 0.021 0.000 1.039 297 V CA 0.903 63.216 62.300 0.023 0.000 1.045 297 V CB -0.038 31.805 31.823 0.034 0.000 0.681 297 V HN 0.231 nan 8.190 nan 0.000 0.459 298 L N 2.070 123.303 121.223 0.017 0.000 2.466 298 L HA 0.152 5.146 4.340 1.089 0.000 0.248 298 L C 1.160 178.033 176.870 0.006 0.000 1.240 298 L CA -0.168 54.684 54.840 0.020 0.000 1.180 298 L CB 0.556 42.628 42.059 0.022 0.000 1.413 298 L HN 0.274 nan 8.230 nan 0.000 0.406 299 V N -3.818 116.103 119.914 0.011 0.000 3.573 299 V HA 0.130 4.904 4.120 1.089 0.000 0.270 299 V C 0.545 176.646 176.094 0.012 0.000 1.221 299 V CA 0.413 62.716 62.300 0.005 0.000 1.163 299 V CB -0.468 31.360 31.823 0.007 0.000 0.847 299 V HN 0.404 nan 8.190 nan 0.000 0.468 300 D N 0.500 120.915 120.400 0.026 0.000 2.392 300 D HA 0.413 5.707 4.640 1.089 0.000 0.246 300 D C -1.920 174.408 176.300 0.047 0.000 1.013 300 D CA -1.970 52.051 54.000 0.035 0.000 0.993 300 D CB 1.796 42.623 40.800 0.045 0.000 1.219 300 D HN -0.063 nan 8.370 nan 0.000 0.538 301 P HA -0.068 nan 4.420 nan 0.000 0.218 301 P C 0.029 177.378 177.300 0.082 0.000 1.149 301 P CA 0.964 64.101 63.100 0.061 0.000 0.817 301 P CB 0.356 32.082 31.700 0.043 0.000 0.785 302 V N -6.893 113.068 119.914 0.078 0.000 3.007 302 V HA 0.668 5.442 4.120 1.089 0.000 0.311 302 V C -3.064 173.100 176.094 0.116 0.000 1.120 302 V CA -3.079 59.276 62.300 0.092 0.000 0.980 302 V CB 1.630 33.496 31.823 0.072 0.000 1.033 302 V HN -0.320 nan 8.190 nan 0.000 0.429 303 P HA 0.398 nan 4.420 nan 0.000 0.275 303 P C -0.231 177.237 177.300 0.280 0.000 1.228 303 P CA 0.059 63.262 63.100 0.171 0.000 0.786 303 P CB 0.936 32.733 31.700 0.162 0.000 0.927 304 S N 1.718 117.512 115.700 0.158 0.000 2.730 304 S HA 0.219 5.342 4.470 1.089 0.000 0.284 304 S C 0.894 175.385 174.600 -0.183 0.000 1.153 304 S CA -0.328 57.911 58.200 0.064 0.000 0.995 304 S CB 0.227 63.449 63.200 0.035 0.000 1.058 304 S HN 0.466 nan 8.310 nan 0.000 0.552 305 Y N 1.324 121.238 120.300 -0.643 0.000 2.181 305 Y HA -0.060 5.149 4.550 1.097 0.000 0.288 305 Y C 2.270 178.113 175.900 -0.096 0.000 1.146 305 Y CA 1.938 59.713 58.100 -0.541 0.000 1.164 305 Y CB -0.297 37.902 38.460 -0.436 0.000 0.982 305 Y HN 0.710 nan 8.280 nan 0.000 0.515 306 K N -0.119 120.308 120.400 0.044 0.000 2.057 306 K HA -0.249 4.725 4.320 1.089 0.000 0.207 306 K C 2.121 178.705 176.600 -0.026 0.000 1.049 306 K CA 1.932 58.233 56.287 0.023 0.000 0.931 306 K CB -0.230 32.307 32.500 0.062 0.000 0.714 306 K HN 0.511 nan 8.250 nan 0.000 0.440 307 Q N 0.321 120.113 119.800 -0.013 0.000 2.096 307 Q HA -0.149 4.845 4.340 1.089 0.000 0.204 307 Q C 2.154 178.143 176.000 -0.018 0.000 0.982 307 Q CA 1.441 57.245 55.803 0.001 0.000 0.850 307 Q CB -0.097 28.658 28.738 0.027 0.000 0.901 307 Q HN 0.092 nan 8.270 nan 0.000 0.422 308 V N 1.414 121.298 119.914 -0.050 0.000 2.332 308 V HA -0.269 4.504 4.120 1.089 0.000 0.248 308 V C 2.051 178.086 176.094 -0.099 0.000 1.055 308 V CA 1.628 63.868 62.300 -0.101 0.000 1.038 308 V CB -0.458 31.227 31.823 -0.230 0.000 0.651 308 V HN 0.284 nan 8.190 nan 0.000 0.450 309 K N -0.167 120.160 120.400 -0.120 0.000 2.362 309 K HA -0.162 4.811 4.320 1.089 0.000 0.200 309 K C 2.017 178.608 176.600 -0.015 0.000 1.046 309 K CA 1.005 57.248 56.287 -0.074 0.000 0.952 309 K CB -0.172 32.271 32.500 -0.095 0.000 0.753 309 K HN 0.549 nan 8.250 nan 0.000 0.466 310 Q N 0.455 120.250 119.800 -0.008 0.000 2.425 310 Q HA 0.081 5.075 4.340 1.089 0.000 0.204 310 Q C 0.239 176.261 176.000 0.036 0.000 0.933 310 Q CA -0.028 55.787 55.803 0.019 0.000 0.939 310 Q CB 0.284 29.034 28.738 0.019 0.000 1.044 310 Q HN 0.197 nan 8.270 nan 0.000 0.513 311 L N 1.932 123.174 121.223 0.032 0.000 2.437 311 L HA 0.083 5.076 4.340 1.089 0.000 0.243 311 L C 1.394 178.311 176.870 0.077 0.000 1.346 311 L CA -0.054 54.822 54.840 0.060 0.000 1.233 311 L CB -0.033 42.056 42.059 0.050 0.000 1.436 311 L HN 0.120 nan 8.230 nan 0.000 0.416 312 K N 0.825 121.280 120.400 0.091 0.000 2.026 312 K HA -0.250 4.723 4.320 1.089 0.000 0.208 312 K C 1.886 178.551 176.600 0.108 0.000 1.048 312 K CA 1.754 58.095 56.287 0.091 0.000 0.929 312 K CB -0.036 32.525 32.500 0.101 0.000 0.713 312 K HN 0.417 nan 8.250 nan 0.000 0.439 313 Y N 0.827 121.158 120.300 0.051 0.000 2.263 313 Y HA -0.161 4.489 4.550 0.168 0.000 0.292 313 Y C 1.860 177.804 175.900 0.074 0.000 1.130 313 Y CA 1.046 59.183 58.100 0.061 0.000 1.179 313 Y CB 0.068 38.566 38.460 0.064 0.000 0.998 313 Y HN -0.155 nan 8.280 nan 0.000 0.532 314 V N -0.371 119.644 119.914 0.167 0.000 2.407 314 V HA -0.269 4.504 4.120 1.089 0.000 0.248 314 V C 2.543 178.659 176.094 0.037 0.000 1.055 314 V CA 1.892 64.262 62.300 0.118 0.000 1.049 314 V CB -1.467 30.434 31.823 0.131 0.000 0.662 314 V HN 0.605 nan 8.190 nan 0.000 0.455 315 G N -0.684 108.128 108.800 0.020 0.000 2.422 315 G HA2 -0.248 4.366 3.960 1.089 0.000 0.218 315 G HA3 -0.248 4.366 3.960 1.089 0.000 0.218 315 G C 1.609 176.461 174.900 -0.080 0.000 1.146 315 G CA 0.957 46.057 45.100 -0.000 0.000 0.769 315 G HN 0.448 nan 8.290 nan 0.000 0.547 316 M N -0.004 119.505 119.600 -0.151 0.000 2.175 316 M HA -0.010 5.124 4.480 1.089 0.000 0.264 316 M C 2.628 178.743 176.300 -0.309 0.000 1.063 316 M CA 0.717 55.869 55.300 -0.248 0.000 1.119 316 M CB -0.207 32.203 32.600 -0.317 0.000 1.377 316 M HN 0.083 nan 8.290 nan 0.000 0.415 317 V N 0.731 120.493 119.914 -0.253 0.000 2.343 317 V HA -0.253 4.521 4.120 1.089 0.000 0.247 317 V C 2.241 178.392 176.094 0.094 0.000 1.051 317 V CA 1.663 63.945 62.300 -0.029 0.000 1.036 317 V CB -0.571 31.334 31.823 0.138 0.000 0.654 317 V HN 0.457 nan 8.190 nan 0.000 0.451 318 L N -0.095 121.156 121.223 0.047 0.000 2.093 318 L HA -0.126 4.868 4.340 1.089 0.000 0.208 318 L C 2.443 179.314 176.870 0.001 0.000 1.085 318 L CA 1.268 56.168 54.840 0.100 0.000 0.755 318 L CB -0.696 41.430 42.059 0.112 0.000 0.904 318 L HN 0.357 nan 8.230 nan 0.000 0.435 319 N N 0.099 118.664 118.700 -0.225 0.000 2.166 319 N HA -0.222 5.171 4.740 1.089 0.000 0.186 319 N C 1.831 176.927 175.510 -0.689 0.000 1.019 319 N CA 1.263 53.986 53.050 -0.545 0.000 0.856 319 N CB -0.070 37.641 38.487 -1.294 0.000 0.993 319 N HN 0.316 nan 8.380 nan 0.000 0.426 320 E N 0.806 120.671 120.200 -0.559 0.000 2.274 320 E HA 0.059 5.063 4.350 1.089 0.000 0.194 320 E C 1.650 178.194 176.600 -0.093 0.000 0.996 320 E CA 0.856 57.022 56.400 -0.390 0.000 0.840 320 E CB -0.115 29.213 29.700 -0.621 0.000 0.772 320 E HN 0.294 nan 8.360 nan 0.000 0.491 321 A N 0.378 123.320 122.820 0.204 0.000 1.929 321 A HA -0.039 4.935 4.320 1.089 0.000 0.216 321 A C 2.154 179.854 177.584 0.194 0.000 1.176 321 A CA 1.000 53.260 52.037 0.372 0.000 0.628 321 A CB -0.564 18.756 19.000 0.532 0.000 0.816 321 A HN 0.341 nan 8.150 nan 0.000 0.444 322 L N -0.944 120.356 121.223 0.128 0.000 2.191 322 L HA -0.144 4.849 4.340 1.089 0.000 0.212 322 L C 2.732 179.690 176.870 0.148 0.000 1.103 322 L CA 1.346 56.247 54.840 0.102 0.000 0.769 322 L CB -0.407 41.695 42.059 0.071 0.000 0.908 322 L HN 0.468 nan 8.230 nan 0.000 0.438 323 R N 0.596 121.149 120.500 0.088 0.000 2.062 323 R HA -0.146 4.848 4.340 1.089 0.000 0.231 323 R C 2.310 178.552 176.300 -0.097 0.000 1.136 323 R CA 1.419 57.484 56.100 -0.059 0.000 0.948 323 R CB -0.153 29.937 30.300 -0.350 0.000 0.845 323 R HN 0.283 nan 8.270 nan 0.000 0.430 324 L N -1.310 119.767 121.223 -0.243 0.000 2.072 324 L HA -0.067 4.927 4.340 1.089 0.000 0.205 324 L C 0.496 176.835 176.870 -0.884 0.000 1.079 324 L CA 0.961 55.490 54.840 -0.519 0.000 0.752 324 L CB -0.011 41.799 42.059 -0.415 0.000 0.906 324 L HN 0.262 nan 8.230 nan 0.000 0.436 325 W N 0.384 121.590 121.300 -0.156 0.000 2.104 325 W HA 0.275 5.584 4.660 1.081 0.000 0.291 325 W C -2.255 174.089 176.519 -0.292 0.000 0.936 325 W CA -1.870 55.223 57.345 -0.419 0.000 1.856 325 W CB 0.712 29.382 29.460 -1.317 0.000 2.036 325 W HN -0.195 nan 8.180 nan 0.000 0.393 326 P HA 0.007 nan 4.420 nan 0.000 0.267 326 P C 0.986 178.321 177.300 0.057 0.000 1.209 326 P CA 0.606 63.715 63.100 0.014 0.000 0.763 326 P CB 1.335 33.013 31.700 -0.037 0.000 0.816 327 T N -0.181 114.416 114.554 0.071 0.000 3.088 327 T HA 0.162 5.165 4.350 1.089 0.000 0.259 327 T C 0.942 175.696 174.700 0.090 0.000 1.122 327 T CA 0.161 62.348 62.100 0.146 0.000 1.095 327 T CB -0.014 68.974 68.868 0.200 0.000 0.930 327 T HN 0.451 nan 8.240 nan 0.000 0.508 328 A N 3.223 126.073 122.820 0.050 0.000 2.394 328 A HA 0.592 5.565 4.320 1.089 0.000 0.333 328 A C -1.765 175.859 177.584 0.067 0.000 1.397 328 A CA -1.622 50.457 52.037 0.070 0.000 0.884 328 A CB 0.972 20.038 19.000 0.110 0.000 1.147 328 A HN 0.213 nan 8.150 nan 0.000 0.505 329 P HA 0.301 nan 4.420 nan 0.000 0.257 329 P C 0.120 177.424 177.300 0.006 0.000 1.281 329 P CA 0.680 63.802 63.100 0.036 0.000 0.826 329 P CB 0.481 32.226 31.700 0.074 0.000 1.237 330 A N 0.168 123.013 122.820 0.041 0.000 2.606 330 A HA 0.734 5.708 4.320 1.089 0.000 0.293 330 A C -1.412 176.222 177.584 0.084 0.000 1.082 330 A CA -0.636 51.383 52.037 -0.030 0.000 0.685 330 A CB 1.001 19.977 19.000 -0.040 0.000 1.284 330 A HN 0.078 nan 8.150 nan 0.000 0.408 331 F N -0.907 118.979 119.950 -0.107 0.000 2.643 331 F HA 0.893 6.073 4.527 1.088 0.000 0.314 331 F C -0.290 175.413 175.800 -0.162 0.000 1.096 331 F CA -0.800 57.125 58.000 -0.125 0.000 0.953 331 F CB 1.521 40.436 39.000 -0.142 0.000 1.345 331 F HN 0.646 nan 8.300 nan 0.000 0.468 332 S N 1.354 117.066 115.700 0.020 0.000 2.542 332 S HA 0.894 6.018 4.470 1.089 0.000 0.293 332 S C -1.397 173.191 174.600 -0.021 0.000 1.089 332 S CA -0.539 57.595 58.200 -0.110 0.000 0.961 332 S CB 1.295 64.430 63.200 -0.108 0.000 1.062 332 S HN 0.724 nan 8.310 nan 0.000 0.483 333 L N 3.314 124.504 121.223 -0.054 0.000 2.350 333 L HA 0.696 5.690 4.340 1.089 0.000 0.260 333 L C -1.269 175.683 176.870 0.136 0.000 1.015 333 L CA -1.076 53.766 54.840 0.003 0.000 0.821 333 L CB 1.973 43.978 42.059 -0.090 0.000 1.370 333 L HN 0.833 nan 8.230 nan 0.000 0.416 334 Y N -0.217 120.186 120.300 0.171 0.000 2.536 334 Y HA 0.874 6.078 4.550 1.090 0.000 0.347 334 Y C -0.346 175.711 175.900 0.262 0.000 1.000 334 Y CA -1.517 56.696 58.100 0.188 0.000 1.051 334 Y CB 1.427 39.971 38.460 0.139 0.000 1.259 334 Y HN 0.570 nan 8.280 nan 0.000 0.468 335 A N 3.235 126.254 122.820 0.332 0.000 2.404 335 A HA 0.276 5.249 4.320 1.089 0.000 0.273 335 A C 0.660 178.241 177.584 -0.006 0.000 1.144 335 A CA -0.597 51.425 52.037 -0.024 0.000 0.806 335 A CB 0.238 19.254 19.000 0.027 0.000 1.080 335 A HN 0.989 nan 8.150 nan 0.000 0.509 336 K N 0.723 120.981 120.400 -0.236 0.000 2.148 336 K HA -0.047 4.926 4.320 1.089 0.000 0.204 336 K C 0.212 176.783 176.600 -0.047 0.000 1.050 336 K CA 1.199 57.443 56.287 -0.073 0.000 0.942 336 K CB 0.098 32.500 32.500 -0.163 0.000 0.724 336 K HN 0.749 nan 8.250 nan 0.000 0.446 337 E N 0.036 120.161 120.200 -0.125 0.000 2.445 337 E HA 0.132 5.136 4.350 1.089 0.000 0.279 337 E C -1.493 175.053 176.600 -0.090 0.000 1.018 337 E CA -0.722 55.627 56.400 -0.085 0.000 0.816 337 E CB 1.116 30.762 29.700 -0.090 0.000 1.356 337 E HN -0.044 nan 8.360 nan 0.000 0.462 338 D N 0.996 121.365 120.400 -0.051 0.000 2.506 338 D HA 0.214 5.508 4.640 1.089 0.000 0.234 338 D C 0.144 176.412 176.300 -0.053 0.000 1.143 338 D CA 1.026 55.005 54.000 -0.035 0.000 0.871 338 D CB 0.652 41.442 40.800 -0.017 0.000 1.190 338 D HN 0.252 nan 8.370 nan 0.000 0.459 339 T N -0.259 114.277 114.554 -0.029 0.000 2.749 339 T HA 0.399 5.403 4.350 1.089 0.000 0.310 339 T C -1.724 173.001 174.700 0.042 0.000 1.496 339 T CA -0.677 61.410 62.100 -0.022 0.000 1.006 339 T CB 1.056 69.863 68.868 -0.102 0.000 1.457 339 T HN 0.006 nan 8.240 nan 0.000 0.497 340 V N 3.079 123.027 119.914 0.056 0.000 2.409 340 V HA 0.598 5.372 4.120 1.089 0.000 0.291 340 V C -0.323 175.847 176.094 0.126 0.000 1.020 340 V CA -0.787 61.562 62.300 0.082 0.000 0.848 340 V CB 1.324 33.171 31.823 0.040 0.000 0.990 340 V HN 0.793 nan 8.190 nan 0.000 0.430 341 L N 4.930 126.262 121.223 0.182 0.000 2.290 341 L HA 0.701 5.695 4.340 1.089 0.000 0.284 341 L C 1.103 178.087 176.870 0.191 0.000 1.078 341 L CA 1.380 56.346 54.840 0.210 0.000 0.815 341 L CB 0.776 42.970 42.059 0.225 0.000 1.162 341 L HN 0.959 nan 8.230 nan 0.000 0.435 342 G N 3.293 112.172 108.800 0.132 0.000 2.198 342 G HA2 -0.169 4.444 3.960 1.089 0.000 0.260 342 G HA3 -0.169 4.444 3.960 1.089 0.000 0.260 342 G C 1.011 175.923 174.900 0.019 0.000 1.025 342 G CA 0.525 45.685 45.100 0.100 0.000 0.769 342 G HN 1.906 nan 8.290 nan 0.000 0.507 343 G N -1.137 107.668 108.800 0.009 0.000 2.200 343 G HA2 -0.309 4.305 3.960 1.089 0.000 0.267 343 G HA3 -0.309 4.305 3.960 1.089 0.000 0.267 343 G C 0.691 175.523 174.900 -0.112 0.000 0.993 343 G CA 1.648 46.728 45.100 -0.034 0.000 0.701 343 G HN 0.959 nan 8.290 nan 0.000 0.524 344 E N -2.256 117.818 120.200 -0.210 0.000 2.505 344 E HA 0.210 5.213 4.350 1.089 0.000 0.212 344 E C -0.532 175.717 176.600 -0.586 0.000 0.825 344 E CA -0.060 56.043 56.400 -0.496 0.000 1.333 344 E CB 0.758 29.953 29.700 -0.842 0.000 1.319 344 E HN 0.467 nan 8.360 nan 0.000 0.658 345 Y N 1.668 121.985 120.300 0.028 0.000 2.447 345 Y HA 0.354 5.557 4.550 1.089 0.000 0.325 345 Y C -2.549 173.374 175.900 0.038 0.000 0.976 345 Y CA -3.352 54.766 58.100 0.030 0.000 1.280 345 Y CB 0.904 39.380 38.460 0.025 0.000 1.104 345 Y HN -0.109 nan 8.280 nan 0.000 0.486 346 P HA 0.222 nan 4.420 nan 0.000 0.271 346 P C -0.665 176.703 177.300 0.112 0.000 1.216 346 P CA 0.112 63.271 63.100 0.099 0.000 0.771 346 P CB 0.962 32.700 31.700 0.063 0.000 0.864 347 L N 2.293 123.577 121.223 0.101 0.000 2.354 347 L HA 0.457 5.450 4.340 1.089 0.000 0.269 347 L C 0.587 177.493 176.870 0.060 0.000 1.005 347 L CA -0.858 54.041 54.840 0.097 0.000 0.819 347 L CB 2.056 44.204 42.059 0.149 0.000 1.311 347 L HN 0.264 nan 8.230 nan 0.000 0.423 348 E N 1.405 121.637 120.200 0.052 0.000 2.283 348 E HA 0.208 5.212 4.350 1.089 0.000 0.271 348 E C -0.713 175.908 176.600 0.034 0.000 1.031 348 E CA -0.912 55.507 56.400 0.031 0.000 0.868 348 E CB 1.781 31.496 29.700 0.025 0.000 1.094 348 E HN 0.317 nan 8.360 nan 0.000 0.401 349 K N 0.703 121.110 120.400 0.013 0.000 2.530 349 K HA -0.105 4.868 4.320 1.089 0.000 0.280 349 K C 0.733 177.357 176.600 0.039 0.000 1.004 349 K CA 1.296 57.594 56.287 0.019 0.000 1.071 349 K CB -0.143 32.353 32.500 -0.006 0.000 0.876 349 K HN 0.778 nan 8.250 nan 0.000 0.487 350 G N 3.050 111.912 108.800 0.104 0.000 2.217 350 G HA2 -0.217 4.397 3.960 1.089 0.000 0.246 350 G HA3 -0.217 4.397 3.960 1.089 0.000 0.246 350 G C -0.328 174.640 174.900 0.113 0.000 0.990 350 G CA 0.173 45.320 45.100 0.078 0.000 0.627 350 G HN 0.738 nan 8.290 nan 0.000 0.522 351 D N 1.689 122.162 120.400 0.121 0.000 2.414 351 D HA 0.435 5.729 4.640 1.089 0.000 0.242 351 D C 0.725 177.111 176.300 0.143 0.000 1.129 351 D CA 0.461 54.524 54.000 0.105 0.000 0.885 351 D CB 0.642 41.500 40.800 0.097 0.000 1.198 351 D HN 0.566 nan 8.370 nan 0.000 0.437 352 E N 1.076 121.320 120.200 0.074 0.000 2.231 352 E HA 0.536 5.540 4.350 1.089 0.000 0.277 352 E C -0.400 176.155 176.600 -0.076 0.000 0.999 352 E CA -0.651 55.774 56.400 0.041 0.000 0.827 352 E CB 1.569 31.271 29.700 0.003 0.000 1.101 352 E HN 0.243 nan 8.360 nan 0.000 0.393 353 L N 2.506 123.644 121.223 -0.141 0.000 2.370 353 L HA 0.543 5.537 4.340 1.089 0.000 0.266 353 L C -0.620 176.012 176.870 -0.396 0.000 1.002 353 L CA -0.973 53.689 54.840 -0.296 0.000 0.818 353 L CB 1.566 43.423 42.059 -0.338 0.000 1.325 353 L HN 0.383 nan 8.230 nan 0.000 0.418 354 M N 2.613 121.867 119.600 -0.577 0.000 2.321 354 M HA 0.407 5.540 4.480 1.089 0.000 0.315 354 M C -0.848 175.121 176.300 -0.552 0.000 1.052 354 M CA -0.663 54.271 55.300 -0.610 0.000 0.936 354 M CB 2.231 34.261 32.600 -0.950 0.000 1.639 354 M HN 0.152 nan 8.290 nan 0.000 0.433 355 V N 4.647 124.193 119.914 -0.614 0.000 2.364 355 V HA 0.315 5.089 4.120 1.089 0.000 0.272 355 V C 0.197 176.024 176.094 -0.445 0.000 1.036 355 V CA -0.488 61.425 62.300 -0.646 0.000 0.880 355 V CB 1.369 32.467 31.823 -1.208 0.000 0.991 355 V HN 0.673 nan 8.190 nan 0.000 0.460 356 L N 6.281 127.355 121.223 -0.248 0.000 2.302 356 L HA 0.345 5.339 4.340 1.089 0.000 0.285 356 L C 1.209 177.962 176.870 -0.196 0.000 1.090 356 L CA -0.070 54.689 54.840 -0.134 0.000 0.866 356 L CB 0.756 42.804 42.059 -0.018 0.000 1.244 356 L HN 0.687 nan 8.230 nan 0.000 0.435 357 I N 4.259 124.685 120.570 -0.239 0.000 2.286 357 I HA -0.156 4.667 4.170 1.089 0.000 0.248 357 I C -0.614 175.221 176.117 -0.469 0.000 1.115 357 I CA 0.894 61.968 61.300 -0.377 0.000 1.392 357 I CB -1.006 36.790 38.000 -0.340 0.000 1.065 357 I HN 0.519 nan 8.210 nan 0.000 0.418 358 P HA -0.131 nan 4.420 nan 0.000 0.221 358 P C 1.564 178.733 177.300 -0.219 0.000 1.150 358 P CA 1.090 64.014 63.100 -0.294 0.000 0.800 358 P CB 0.006 31.546 31.700 -0.266 0.000 0.787 359 Q N -0.913 118.799 119.800 -0.146 0.000 2.096 359 Q HA -0.062 4.931 4.340 1.089 0.000 0.197 359 Q C 2.101 178.090 176.000 -0.019 0.000 0.964 359 Q CA 0.852 56.614 55.803 -0.068 0.000 0.838 359 Q CB -1.286 27.440 28.738 -0.021 0.000 0.906 359 Q HN 0.224 nan 8.270 nan 0.000 0.444 360 L N 0.760 121.956 121.223 -0.044 0.000 2.043 360 L HA -0.203 4.791 4.340 1.089 0.000 0.212 360 L C 1.808 178.850 176.870 0.286 0.000 1.075 360 L CA 1.968 56.855 54.840 0.077 0.000 0.752 360 L CB -0.698 41.364 42.059 0.004 0.000 0.891 360 L HN 0.313 nan 8.230 nan 0.000 0.432 361 H N -1.287 117.821 119.070 0.063 0.000 2.563 361 H HA 0.079 5.290 4.556 1.093 0.000 0.272 361 H C 0.922 176.058 175.328 -0.320 0.000 1.005 361 H CA 0.098 56.109 56.048 -0.062 0.000 1.171 361 H CB 0.187 29.856 29.762 -0.156 0.000 1.351 361 H HN 0.335 nan 8.280 nan 0.000 0.602 362 R N 0.734 121.230 120.500 -0.006 0.000 2.613 362 R HA 0.021 5.014 4.340 1.089 0.000 0.361 362 R C -0.436 175.927 176.300 0.105 0.000 1.072 362 R CA -0.219 55.854 56.100 -0.045 0.000 1.089 362 R CB 0.589 30.835 30.300 -0.089 0.000 1.343 362 R HN 0.104 nan 8.270 nan 0.000 0.571 363 D N 1.564 122.124 120.400 0.266 0.000 2.344 363 D HA 0.008 5.301 4.640 1.089 0.000 0.253 363 D C 0.450 176.903 176.300 0.255 0.000 1.255 363 D CA 0.304 54.445 54.000 0.236 0.000 0.894 363 D CB 0.911 41.856 40.800 0.241 0.000 1.067 363 D HN 0.032 nan 8.370 nan 0.000 0.492 364 K N 1.288 121.776 120.400 0.147 0.000 2.362 364 K HA -0.091 4.883 4.320 1.089 0.000 0.200 364 K C 1.843 178.492 176.600 0.082 0.000 1.046 364 K CA 1.134 57.495 56.287 0.125 0.000 0.952 364 K CB 0.080 32.624 32.500 0.073 0.000 0.753 364 K HN 0.491 nan 8.250 nan 0.000 0.466 365 T N -0.992 113.597 114.554 0.058 0.000 3.035 365 T HA 0.008 5.012 4.350 1.089 0.000 0.268 365 T C 1.686 176.362 174.700 -0.040 0.000 1.109 365 T CA 0.518 62.625 62.100 0.011 0.000 1.119 365 T CB -0.012 68.864 68.868 0.012 0.000 0.900 365 T HN -0.032 nan 8.240 nan 0.000 0.503 366 I N -1.183 119.349 120.570 -0.064 0.000 2.685 366 I HA 0.221 5.045 4.170 1.089 0.000 0.251 366 I C 1.754 177.668 176.117 -0.338 0.000 1.102 366 I CA 0.620 61.746 61.300 -0.289 0.000 1.442 366 I CB -0.826 36.857 38.000 -0.529 0.000 1.194 366 I HN 0.325 nan 8.210 nan 0.000 0.448 367 W N 1.523 122.788 121.300 -0.059 0.000 2.942 367 W HA 0.407 5.721 4.660 1.089 0.000 0.263 367 W C 1.244 177.711 176.519 -0.086 0.000 1.296 367 W CA 0.973 58.261 57.345 -0.096 0.000 1.504 367 W CB 0.126 29.527 29.460 -0.097 0.000 1.096 367 W HN 0.269 nan 8.180 nan 0.000 0.639 368 G N 0.693 109.561 108.800 0.112 0.000 2.592 368 G HA2 -0.252 4.361 3.960 1.089 0.000 0.684 368 G HA3 -0.252 4.361 3.960 1.089 0.000 0.684 368 G C -0.099 174.842 174.900 0.069 0.000 1.291 368 G CA -0.232 44.905 45.100 0.060 0.000 0.891 368 G HN -0.036 nan 8.290 nan 0.000 0.544 369 D N 0.207 120.631 120.400 0.040 0.000 2.224 369 D HA 0.018 5.311 4.640 1.089 0.000 0.205 369 D C 1.802 178.120 176.300 0.029 0.000 0.965 369 D CA 1.527 55.548 54.000 0.035 0.000 0.852 369 D CB -0.042 40.772 40.800 0.024 0.000 0.947 369 D HN 0.597 nan 8.370 nan 0.000 0.494 370 D N 0.572 120.987 120.400 0.024 0.000 2.676 370 D HA -0.066 5.227 4.640 1.089 0.000 0.239 370 D C 1.685 177.977 176.300 -0.013 0.000 1.213 370 D CA -0.046 53.961 54.000 0.011 0.000 0.835 370 D CB -0.462 40.343 40.800 0.008 0.000 1.009 370 D HN 0.130 nan 8.370 nan 0.000 0.479 371 V N -2.260 117.645 119.914 -0.016 0.000 2.720 371 V HA -0.171 4.603 4.120 1.089 0.000 0.256 371 V C 1.642 177.667 176.094 -0.115 0.000 1.082 371 V CA 1.169 63.420 62.300 -0.083 0.000 1.101 371 V CB -0.483 31.301 31.823 -0.066 0.000 0.693 371 V HN 0.062 nan 8.190 nan 0.000 0.479 372 E N 1.058 121.228 120.200 -0.051 0.000 2.435 372 E HA 0.161 5.164 4.350 1.089 0.000 0.195 372 E C 1.190 177.795 176.600 0.009 0.000 1.029 372 E CA 0.843 57.229 56.400 -0.024 0.000 0.865 372 E CB -0.170 29.548 29.700 0.029 0.000 0.833 372 E HN 0.934 nan 8.360 nan 0.000 0.510 373 E N 1.011 121.207 120.200 -0.008 0.000 2.354 373 E HA 0.136 5.140 4.350 1.089 0.000 0.269 373 E C -0.828 175.761 176.600 -0.018 0.000 1.036 373 E CA -0.468 55.948 56.400 0.027 0.000 0.876 373 E CB 0.175 29.887 29.700 0.019 0.000 1.009 373 E HN 0.099 nan 8.360 nan 0.000 0.416 374 F N 2.733 122.614 119.950 -0.114 0.000 2.368 374 F HA 0.446 5.577 4.527 1.006 0.000 0.362 374 F C 0.569 176.312 175.800 -0.095 0.000 1.137 374 F CA -0.602 57.262 58.000 -0.227 0.000 1.161 374 F CB 0.718 39.559 39.000 -0.264 0.000 1.265 374 F HN 0.458 nan 8.300 nan 0.000 0.530 375 R N 7.886 128.074 120.500 -0.520 0.000 2.487 375 R HA 0.363 5.357 4.340 1.089 0.000 0.288 375 R C -2.380 173.690 176.300 -0.385 0.000 1.394 375 R CA -1.649 54.263 56.100 -0.313 0.000 1.155 375 R CB 1.046 31.256 30.300 -0.151 0.000 1.156 375 R HN 0.294 nan 8.270 nan 0.000 0.553 376 P HA -0.150 nan 4.420 nan 0.000 0.219 376 P C 0.174 177.373 177.300 -0.168 0.000 1.146 376 P CA 1.054 63.919 63.100 -0.390 0.000 0.808 376 P CB 0.381 31.737 31.700 -0.574 0.000 0.779 377 E N -0.655 119.496 120.200 -0.082 0.000 2.273 377 E HA -0.177 4.827 4.350 1.089 0.000 0.198 377 E C 1.864 178.417 176.600 -0.078 0.000 1.002 377 E CA 0.759 57.148 56.400 -0.018 0.000 0.828 377 E CB -0.616 29.102 29.700 0.031 0.000 0.747 377 E HN 0.252 nan 8.360 nan 0.000 0.491 378 R N -0.662 119.748 120.500 -0.151 0.000 2.154 378 R HA -0.150 4.844 4.340 1.089 0.000 0.248 378 R C 0.752 176.767 176.300 -0.476 0.000 1.155 378 R CA 1.160 57.077 56.100 -0.305 0.000 0.979 378 R CB -0.234 29.799 30.300 -0.445 0.000 0.869 378 R HN 0.227 nan 8.270 nan 0.000 0.452 379 F N -0.494 119.364 119.950 -0.152 0.000 2.684 379 F HA 0.164 5.339 4.527 1.079 0.000 0.298 379 F C 1.612 177.353 175.800 -0.098 0.000 1.120 379 F CA -0.343 57.567 58.000 -0.149 0.000 1.332 379 F CB 0.417 39.284 39.000 -0.221 0.000 0.986 379 F HN -0.060 nan 8.300 nan 0.000 0.524 380 E N 0.569 120.781 120.200 0.020 0.000 2.110 380 E HA -0.126 4.878 4.350 1.089 0.000 0.193 380 E C 0.242 176.860 176.600 0.031 0.000 0.988 380 E CA 0.953 57.374 56.400 0.035 0.000 0.804 380 E CB 0.158 29.871 29.700 0.022 0.000 0.745 380 E HN 0.129 nan 8.360 nan 0.000 0.458 381 N N -0.381 118.319 118.700 0.000 0.000 2.790 381 N HA 0.130 5.524 4.740 1.089 0.000 0.256 381 N C -2.343 173.161 175.510 -0.011 0.000 1.409 381 N CA -0.967 52.081 53.050 -0.003 0.000 0.799 381 N CB 1.513 39.987 38.487 -0.021 0.000 1.170 381 N HN -0.006 nan 8.380 nan 0.000 0.507 382 P HA -0.009 nan 4.420 nan 0.000 0.218 382 P C 1.198 178.510 177.300 0.021 0.000 1.149 382 P CA 0.988 64.126 63.100 0.063 0.000 0.817 382 P CB 0.513 32.299 31.700 0.144 0.000 0.785 383 S N -0.350 115.358 115.700 0.015 0.000 2.469 383 S HA -0.091 5.033 4.470 1.089 0.000 0.238 383 S C 1.862 176.440 174.600 -0.038 0.000 0.998 383 S CA 1.078 59.277 58.200 -0.002 0.000 0.957 383 S CB -0.778 62.424 63.200 0.004 0.000 0.764 383 S HN 0.183 nan 8.310 nan 0.000 0.514 384 A N 0.620 123.403 122.820 -0.062 0.000 2.206 384 A HA 0.242 5.215 4.320 1.089 0.000 0.211 384 A C 0.750 178.242 177.584 -0.154 0.000 1.158 384 A CA 0.187 52.165 52.037 -0.098 0.000 0.761 384 A CB -0.337 18.602 19.000 -0.102 0.000 0.801 384 A HN 0.448 nan 8.150 nan 0.000 0.473 385 I N 1.476 121.951 120.570 -0.159 0.000 2.416 385 I HA 0.184 5.008 4.170 1.089 0.000 0.288 385 I C -2.173 173.837 176.117 -0.178 0.000 1.051 385 I CA -2.036 59.116 61.300 -0.246 0.000 1.375 385 I CB 1.080 38.949 38.000 -0.219 0.000 1.407 385 I HN 0.038 nan 8.210 nan 0.000 0.516 386 P HA -0.043 nan 4.420 nan 0.000 0.266 386 P C -0.482 176.763 177.300 -0.093 0.000 1.195 386 P CA -0.224 62.787 63.100 -0.149 0.000 0.768 386 P CB 0.369 31.966 31.700 -0.172 0.000 0.838 387 Q N 2.607 122.344 119.800 -0.104 0.000 2.310 387 Q HA -0.174 4.820 4.340 1.089 0.000 0.315 387 Q C 0.086 176.020 176.000 -0.110 0.000 1.081 387 Q CA 0.528 56.219 55.803 -0.187 0.000 0.981 387 Q CB -0.034 28.515 28.738 -0.316 0.000 1.184 387 Q HN 0.550 nan 8.270 nan 0.000 0.389 388 H N 0.107 119.235 119.070 0.096 0.000 3.211 388 H HA -0.249 4.960 4.556 1.089 0.000 0.240 388 H C 0.495 175.917 175.328 0.156 0.000 1.148 388 H CA 0.985 57.105 56.048 0.120 0.000 1.160 388 H CB -1.817 27.994 29.762 0.082 0.000 1.232 388 H HN 0.641 nan 8.280 nan 0.000 0.321 389 A N -0.211 122.756 122.820 0.245 0.000 2.030 389 A HA 0.223 5.197 4.320 1.089 0.000 0.215 389 A C 0.623 178.567 177.584 0.600 0.000 1.164 389 A CA 0.752 52.948 52.037 0.265 0.000 0.697 389 A CB 0.352 19.314 19.000 -0.064 0.000 0.827 389 A HN 0.167 nan 8.150 nan 0.000 0.457 390 F N 0.408 120.587 119.950 0.381 0.000 2.577 390 F HA 0.523 5.706 4.527 1.093 0.000 0.344 390 F C -0.384 175.679 175.800 0.438 0.000 1.145 390 F CA -1.113 57.149 58.000 0.435 0.000 0.996 390 F CB 1.312 40.573 39.000 0.435 0.000 1.248 390 F HN -0.100 nan 8.300 nan 0.000 0.447 391 K N 7.376 127.936 120.400 0.266 0.000 3.278 391 K HA 0.205 5.179 4.320 1.089 0.000 0.200 391 K C -2.281 174.280 176.600 -0.065 0.000 1.107 391 K CA -1.115 55.225 56.287 0.089 0.000 0.923 391 K CB 0.984 33.651 32.500 0.278 0.000 0.787 391 K HN 0.328 nan 8.250 nan 0.000 0.481 392 P HA -0.061 nan 4.420 nan 0.000 0.233 392 P C 0.211 177.166 177.300 -0.576 0.000 1.167 392 P CA 0.708 63.541 63.100 -0.445 0.000 0.770 392 P CB 0.058 31.335 31.700 -0.706 0.000 0.837 393 F N -0.073 119.787 119.950 -0.149 0.000 2.708 393 F HA 0.450 5.626 4.527 1.083 0.000 0.300 393 F C 1.707 177.352 175.800 -0.257 0.000 1.118 393 F CA 0.329 58.245 58.000 -0.140 0.000 1.307 393 F CB -0.014 38.928 39.000 -0.097 0.000 0.986 393 F HN 0.031 nan 8.300 nan 0.000 0.522 394 G N 1.565 110.184 108.800 -0.302 0.000 2.593 394 G HA2 -0.270 4.344 3.960 1.089 0.000 0.237 394 G HA3 -0.270 4.344 3.960 1.089 0.000 0.237 394 G C -0.900 173.644 174.900 -0.593 0.000 1.312 394 G CA -0.294 44.276 45.100 -0.883 0.000 0.896 394 G HN 0.489 nan 8.290 nan 0.000 0.574 395 N N -0.223 118.117 118.700 -0.600 0.000 2.287 395 N HA 0.674 6.067 4.740 1.089 0.000 0.289 395 N C 0.686 176.093 175.510 -0.172 0.000 1.066 395 N CA 1.652 54.540 53.050 -0.271 0.000 0.841 395 N CB 1.466 39.818 38.487 -0.224 0.000 1.599 395 N HN 2.425 nan 8.380 nan 0.000 0.476 396 G N 2.264 111.034 108.800 -0.049 0.000 2.596 396 G HA2 -0.391 4.222 3.960 1.089 0.000 0.295 396 G HA3 -0.391 4.222 3.960 1.089 0.000 0.295 396 G C 0.653 175.524 174.900 -0.048 0.000 1.240 396 G CA 0.836 45.919 45.100 -0.028 0.000 0.985 396 G HN 0.860 nan 8.290 nan 0.000 0.555 397 Q N -0.179 119.583 119.800 -0.064 0.000 2.369 397 Q HA 0.102 5.096 4.340 1.089 0.000 0.206 397 Q C 1.840 177.797 176.000 -0.073 0.000 0.963 397 Q CA 1.272 57.054 55.803 -0.036 0.000 0.894 397 Q CB 0.088 28.829 28.738 0.006 0.000 0.965 397 Q HN 0.435 nan 8.270 nan 0.000 0.475 398 R N 0.689 121.063 120.500 -0.210 0.000 2.466 398 R HA 0.398 5.392 4.340 1.089 0.000 0.279 398 R C 0.173 176.329 176.300 -0.240 0.000 0.976 398 R CA 0.362 56.290 56.100 -0.286 0.000 1.081 398 R CB 0.063 30.089 30.300 -0.457 0.000 1.215 398 R HN 0.312 nan 8.270 nan 0.000 0.546 399 A N 0.580 123.311 122.820 -0.147 0.000 2.366 399 A HA 0.070 5.043 4.320 1.089 0.000 0.250 399 A C 0.339 177.872 177.584 -0.085 0.000 1.099 399 A CA -0.346 51.606 52.037 -0.142 0.000 0.794 399 A CB 0.301 19.262 19.000 -0.065 0.000 1.056 399 A HN 0.454 nan 8.150 nan 0.000 0.499 400 C N 1.429 120.695 119.300 -0.056 0.000 2.648 400 C HA 0.218 5.331 4.460 1.089 0.000 0.415 400 C C 1.676 176.606 174.990 -0.099 0.000 1.366 400 C CA 0.096 59.089 59.018 -0.042 0.000 1.756 400 C CB -1.696 26.135 27.740 0.151 0.000 2.549 400 C HN 0.762 nan 8.230 nan 0.000 0.597 401 I N 4.264 124.741 120.570 -0.154 0.000 2.928 401 I HA 0.131 4.955 4.170 1.089 0.000 0.266 401 I C 1.881 177.628 176.117 -0.617 0.000 1.234 401 I CA 1.373 62.494 61.300 -0.297 0.000 1.483 401 I CB -0.023 37.799 38.000 -0.298 0.000 1.097 401 I HN 0.921 nan 8.210 nan 0.000 0.455 402 G N 0.004 108.506 108.800 -0.496 0.000 3.434 402 G HA2 -0.030 4.583 3.960 1.089 0.000 0.258 402 G HA3 -0.030 4.583 3.960 1.089 0.000 0.258 402 G C 1.129 175.983 174.900 -0.077 0.000 1.128 402 G CA -0.165 44.665 45.100 -0.451 0.000 0.792 402 G HN 0.417 nan 8.290 nan 0.000 0.539 403 Q N -0.048 119.609 119.800 -0.238 0.000 2.061 403 Q HA -0.195 4.798 4.340 1.089 0.000 0.204 403 Q C 2.187 178.041 176.000 -0.244 0.000 0.984 403 Q CA 1.404 56.869 55.803 -0.563 0.000 0.846 403 Q CB 0.012 28.147 28.738 -1.006 0.000 0.902 403 Q HN 0.314 nan 8.270 nan 0.000 0.421 404 Q N -0.462 119.310 119.800 -0.046 0.000 2.172 404 Q HA -0.108 4.886 4.340 1.089 0.000 0.200 404 Q C 1.755 177.918 176.000 0.271 0.000 0.964 404 Q CA 0.912 56.778 55.803 0.105 0.000 0.855 404 Q CB -0.361 28.462 28.738 0.140 0.000 0.918 404 Q HN 0.426 nan 8.270 nan 0.000 0.444 405 F N 1.315 121.403 119.950 0.230 0.000 2.075 405 F HA -0.209 4.973 4.527 1.092 0.000 0.297 405 F C 2.145 178.104 175.800 0.265 0.000 1.113 405 F CA 1.587 59.781 58.000 0.323 0.000 1.218 405 F CB -0.347 38.909 39.000 0.427 0.000 0.984 405 F HN 0.064 nan 8.300 nan 0.000 0.472 406 A N 0.574 123.701 122.820 0.511 0.000 1.883 406 A HA -0.168 4.806 4.320 1.089 0.000 0.217 406 A C 2.275 180.014 177.584 0.259 0.000 1.186 406 A CA 1.991 54.267 52.037 0.399 0.000 0.624 406 A CB -1.268 17.982 19.000 0.416 0.000 0.822 406 A HN 0.507 nan 8.150 nan 0.000 0.444 407 L N -1.903 119.452 121.223 0.219 0.000 2.156 407 L HA -0.141 4.853 4.340 1.089 0.000 0.208 407 L C 2.575 179.529 176.870 0.140 0.000 1.095 407 L CA 1.542 56.489 54.840 0.179 0.000 0.770 407 L CB -0.565 41.581 42.059 0.145 0.000 0.914 407 L HN 0.625 nan 8.230 nan 0.000 0.439 408 H N 0.126 119.227 119.070 0.052 0.000 2.333 408 H HA -0.187 5.026 4.556 1.095 0.000 0.302 408 H C 2.261 177.585 175.328 -0.007 0.000 1.075 408 H CA 1.929 57.985 56.048 0.013 0.000 1.348 408 H CB 0.247 30.022 29.762 0.022 0.000 1.393 408 H HN 0.275 nan 8.280 nan 0.000 0.509 409 E N -0.064 120.144 120.200 0.015 0.000 2.058 409 E HA -0.221 4.783 4.350 1.089 0.000 0.194 409 E C 2.212 178.813 176.600 0.002 0.000 0.997 409 E CA 1.165 57.539 56.400 -0.044 0.000 0.801 409 E CB -0.271 29.401 29.700 -0.046 0.000 0.746 409 E HN 0.571 nan 8.360 nan 0.000 0.450 410 A N 0.065 122.924 122.820 0.066 0.000 1.930 410 A HA -0.110 4.863 4.320 1.089 0.000 0.217 410 A C 2.351 179.971 177.584 0.060 0.000 1.175 410 A CA 1.787 53.881 52.037 0.095 0.000 0.627 410 A CB -0.699 18.392 19.000 0.151 0.000 0.815 410 A HN 0.341 nan 8.150 nan 0.000 0.443 411 T N 0.181 114.744 114.554 0.016 0.000 2.777 411 T HA -0.103 4.901 4.350 1.089 0.000 0.266 411 T C 1.854 176.533 174.700 -0.035 0.000 1.040 411 T CA 1.419 63.517 62.100 -0.003 0.000 1.141 411 T CB -0.360 68.483 68.868 -0.042 0.000 0.868 411 T HN 0.372 nan 8.240 nan 0.000 0.444 412 L N 1.367 122.516 121.223 -0.124 0.000 2.012 412 L HA -0.037 4.957 4.340 1.089 0.000 0.210 412 L C 2.339 179.202 176.870 -0.011 0.000 1.073 412 L CA 1.677 56.456 54.840 -0.102 0.000 0.748 412 L CB -0.770 41.181 42.059 -0.181 0.000 0.891 412 L HN 0.062 nan 8.230 nan 0.000 0.431 413 V N -0.681 119.235 119.914 0.003 0.000 2.379 413 V HA -0.188 4.585 4.120 1.089 0.000 0.245 413 V C 2.440 178.589 176.094 0.092 0.000 1.044 413 V CA 1.479 63.800 62.300 0.035 0.000 1.036 413 V CB -0.435 31.410 31.823 0.036 0.000 0.664 413 V HN 0.500 nan 8.190 nan 0.000 0.453 414 L N 1.226 122.511 121.223 0.102 0.000 2.093 414 L HA 0.048 5.042 4.340 1.089 0.000 0.208 414 L C 2.295 179.267 176.870 0.170 0.000 1.085 414 L CA 2.279 57.207 54.840 0.147 0.000 0.755 414 L CB -1.248 40.895 42.059 0.140 0.000 0.904 414 L HN 0.264 nan 8.230 nan 0.000 0.435 415 G N -0.736 108.141 108.800 0.128 0.000 2.418 415 G HA2 -0.280 4.334 3.960 1.089 0.000 0.217 415 G HA3 -0.280 4.334 3.960 1.089 0.000 0.217 415 G C 1.542 176.535 174.900 0.156 0.000 1.158 415 G CA 1.038 46.214 45.100 0.127 0.000 0.771 415 G HN 0.400 nan 8.290 nan 0.000 0.545 416 M N -0.225 119.473 119.600 0.164 0.000 2.175 416 M HA 0.082 5.216 4.480 1.089 0.000 0.264 416 M C 2.719 179.238 176.300 0.366 0.000 1.063 416 M CA 1.183 56.629 55.300 0.243 0.000 1.119 416 M CB -0.295 32.417 32.600 0.185 0.000 1.377 416 M HN 0.190 nan 8.290 nan 0.000 0.415 417 M N -0.005 119.829 119.600 0.390 0.000 2.108 417 M HA -0.217 4.917 4.480 1.089 0.000 0.261 417 M C 2.042 178.772 176.300 0.717 0.000 1.066 417 M CA 1.651 57.359 55.300 0.679 0.000 1.107 417 M CB -0.448 32.527 32.600 0.625 0.000 1.356 417 M HN 0.276 nan 8.290 nan 0.000 0.406 418 L N -0.377 121.129 121.223 0.470 0.000 2.156 418 L HA -0.161 4.832 4.340 1.089 0.000 0.208 418 L C 2.530 179.532 176.870 0.220 0.000 1.095 418 L CA 0.966 56.040 54.840 0.391 0.000 0.770 418 L CB -0.541 41.686 42.059 0.279 0.000 0.914 418 L HN 0.310 nan 8.230 nan 0.000 0.439 419 K N -0.703 119.770 120.400 0.121 0.000 2.057 419 K HA -0.170 4.804 4.320 1.089 0.000 0.206 419 K C 2.010 178.444 176.600 -0.275 0.000 1.050 419 K CA 1.210 57.433 56.287 -0.106 0.000 0.935 419 K CB 0.043 32.411 32.500 -0.219 0.000 0.715 419 K HN 0.373 nan 8.250 nan 0.000 0.439 420 H N -1.574 117.435 119.070 -0.101 0.000 2.562 420 H HA 0.131 5.341 4.556 1.090 0.000 0.267 420 H C -0.271 174.561 175.328 -0.826 0.000 0.959 420 H CA 0.521 56.272 56.048 -0.494 0.000 1.204 420 H CB 0.404 29.763 29.762 -0.672 0.000 1.430 420 H HN 0.015 nan 8.280 nan 0.000 0.545 421 F N 0.291 120.263 119.950 0.036 0.000 2.599 421 F HA 0.281 5.456 4.527 1.080 0.000 0.311 421 F C -0.089 175.525 175.800 -0.310 0.000 1.076 421 F CA -1.163 56.701 58.000 -0.226 0.000 0.937 421 F CB 1.758 40.414 39.000 -0.572 0.000 1.282 421 F HN -0.240 nan 8.300 nan 0.000 0.460 422 D N 1.298 121.621 120.400 -0.129 0.000 2.175 422 D HA 0.407 5.701 4.640 1.089 0.000 0.248 422 D C -1.107 175.013 176.300 -0.300 0.000 1.047 422 D CA 0.035 53.969 54.000 -0.110 0.000 0.883 422 D CB 1.796 42.582 40.800 -0.023 0.000 1.180 422 D HN 0.151 nan 8.370 nan 0.000 0.438 423 F N 0.707 120.707 119.950 0.084 0.000 2.508 423 F HA 0.271 5.451 4.527 1.089 0.000 0.325 423 F C 0.664 176.475 175.800 0.019 0.000 1.090 423 F CA -0.782 57.231 58.000 0.022 0.000 0.945 423 F CB 1.922 40.939 39.000 0.029 0.000 1.156 423 F HN 0.128 nan 8.300 nan 0.000 0.463 424 E N 1.625 121.928 120.200 0.172 0.000 2.224 424 E HA 0.147 5.150 4.350 1.089 0.000 0.265 424 E C -1.544 175.166 176.600 0.183 0.000 0.878 424 E CA -0.722 55.758 56.400 0.134 0.000 0.759 424 E CB 1.385 31.126 29.700 0.068 0.000 1.164 424 E HN 0.549 nan 8.360 nan 0.000 0.414 425 D N 3.813 124.312 120.400 0.166 0.000 2.608 425 D HA -0.044 5.250 4.640 1.089 0.000 0.224 425 D C 1.000 177.381 176.300 0.134 0.000 1.123 425 D CA -0.047 54.056 54.000 0.172 0.000 1.030 425 D CB 0.006 40.884 40.800 0.131 0.000 1.093 425 D HN 0.577 nan 8.370 nan 0.000 0.497 426 H N 0.900 119.981 119.070 0.017 0.000 2.521 426 H HA -0.064 5.145 4.556 1.087 0.000 0.286 426 H C 0.945 176.272 175.328 -0.001 0.000 1.034 426 H CA 1.385 57.431 56.048 -0.003 0.000 1.278 426 H CB -0.580 29.164 29.762 -0.030 0.000 1.386 426 H HN 0.320 nan 8.280 nan 0.000 0.567 427 T N -2.701 111.607 114.554 -0.410 0.000 3.092 427 T HA 0.060 5.064 4.350 1.089 0.000 0.258 427 T C 0.503 175.156 174.700 -0.078 0.000 1.031 427 T CA -0.004 61.933 62.100 -0.272 0.000 0.925 427 T CB -0.488 68.172 68.868 -0.347 0.000 1.036 427 T HN 0.293 nan 8.240 nan 0.000 0.544 428 N N 1.405 120.096 118.700 -0.015 0.000 2.696 428 N HA -0.227 5.167 4.740 1.089 0.000 0.256 428 N C -0.570 174.972 175.510 0.052 0.000 1.031 428 N CA 0.176 53.241 53.050 0.025 0.000 0.730 428 N CB -2.246 36.240 38.487 -0.002 0.000 0.894 428 N HN 0.798 nan 8.380 nan 0.000 0.544 429 Y N 0.746 121.041 120.300 -0.009 0.000 2.717 429 Y HA 0.107 5.309 4.550 1.086 0.000 0.330 429 Y C 0.773 176.689 175.900 0.026 0.000 1.217 429 Y CA 0.158 58.269 58.100 0.018 0.000 1.506 429 Y CB 0.448 38.986 38.460 0.130 0.000 1.268 429 Y HN 0.318 nan 8.280 nan 0.000 0.561 430 E N 6.826 126.618 120.200 -0.680 0.000 2.130 430 E HA 0.221 5.225 4.350 1.089 0.000 0.284 430 E C -1.163 174.768 176.600 -1.115 0.000 1.018 430 E CA -1.019 54.997 56.400 -0.641 0.000 0.817 430 E CB 0.579 30.062 29.700 -0.362 0.000 1.078 430 E HN 0.737 nan 8.360 nan 0.000 0.396 431 L N 4.968 125.712 121.223 -0.798 0.000 2.540 431 L HA 0.077 5.071 4.340 1.089 0.000 0.276 431 L C -0.711 175.851 176.870 -0.515 0.000 1.212 431 L CA 1.010 55.377 54.840 -0.788 0.000 0.893 431 L CB 0.630 42.291 42.059 -0.662 0.000 1.138 431 L HN 0.508 nan 8.230 nan 0.000 0.491 432 D N 5.522 125.700 120.400 -0.370 0.000 2.602 432 D HA 0.305 5.598 4.640 1.089 0.000 0.245 432 D C -1.036 175.133 176.300 -0.219 0.000 1.325 432 D CA -0.208 53.654 54.000 -0.231 0.000 0.952 432 D CB 0.722 41.442 40.800 -0.134 0.000 1.317 432 D HN 0.473 nan 8.370 nan 0.000 0.577 433 I N 3.515 123.928 120.570 -0.261 0.000 2.307 433 I HA 0.221 5.045 4.170 1.089 0.000 0.289 433 I C 0.542 176.554 176.117 -0.176 0.000 1.021 433 I CA -0.786 60.346 61.300 -0.281 0.000 1.224 433 I CB 1.252 39.000 38.000 -0.420 0.000 1.376 433 I HN 0.132 nan 8.210 nan 0.000 0.470 434 K N 7.075 127.390 120.400 -0.141 0.000 2.276 434 K HA 0.280 5.253 4.320 1.089 0.000 0.283 434 K C -0.475 176.086 176.600 -0.065 0.000 1.044 434 K CA -0.311 55.922 56.287 -0.090 0.000 0.944 434 K CB 0.821 33.274 32.500 -0.078 0.000 1.012 434 K HN 0.519 nan 8.250 nan 0.000 0.472 435 E N 2.324 122.497 120.200 -0.045 0.000 2.166 435 E HA 0.150 5.153 4.350 1.089 0.000 0.275 435 E C -0.733 175.857 176.600 -0.016 0.000 0.941 435 E CA -0.628 55.759 56.400 -0.022 0.000 0.784 435 E CB 1.788 31.479 29.700 -0.015 0.000 1.115 435 E HN 0.694 nan 8.360 nan 0.000 0.399 436 T N 0.708 115.258 114.554 -0.007 0.000 3.839 436 T HA 0.301 5.305 4.350 1.089 0.000 0.230 436 T C 0.812 175.517 174.700 0.010 0.000 1.095 436 T CA -0.401 61.697 62.100 -0.002 0.000 1.470 436 T CB -0.502 68.359 68.868 -0.011 0.000 0.881 436 T HN 0.623 nan 8.240 nan 0.000 0.637 437 L N -0.873 120.359 121.223 0.016 0.000 3.370 437 L HA -0.271 4.723 4.340 1.089 0.000 0.308 437 L C 1.409 178.293 176.870 0.022 0.000 4.222 437 L CA 1.982 56.835 54.840 0.021 0.000 1.163 437 L CB -2.711 39.359 42.059 0.019 0.000 3.373 437 L HN 0.762 nan 8.230 nan 0.000 0.809 438 T N 0.851 115.412 114.554 0.011 0.000 2.766 438 T HA 0.567 5.570 4.350 1.089 0.000 0.295 438 T C -0.161 174.568 174.700 0.049 0.000 1.024 438 T CA -0.627 61.490 62.100 0.028 0.000 1.018 438 T CB 1.240 70.107 68.868 -0.001 0.000 1.002 438 T HN 0.257 nan 8.240 nan 0.000 0.532 439 L N 0.875 122.162 121.223 0.107 0.000 2.346 439 L HA 0.726 5.720 4.340 1.089 0.000 0.276 439 L C -0.020 176.957 176.870 0.178 0.000 1.006 439 L CA -0.966 53.965 54.840 0.151 0.000 0.817 439 L CB 1.944 44.153 42.059 0.249 0.000 1.272 439 L HN 0.802 nan 8.230 nan 0.000 0.421 440 K N 3.324 123.712 120.400 -0.020 0.000 2.551 440 K HA 0.541 5.514 4.320 1.089 0.000 0.269 440 K C -2.847 173.452 176.600 -0.501 0.000 0.949 440 K CA -1.487 54.616 56.287 -0.307 0.000 0.849 440 K CB 2.975 35.374 32.500 -0.169 0.000 1.411 440 K HN 0.110 nan 8.250 nan 0.000 0.432 441 P HA 0.087 nan 4.420 nan 0.000 0.272 441 P C -1.469 175.684 177.300 -0.246 0.000 1.223 441 P CA -0.101 62.673 63.100 -0.543 0.000 0.784 441 P CB 0.791 32.113 31.700 -0.630 0.000 0.923 442 E N 0.717 120.851 120.200 -0.110 0.000 2.199 442 E HA 0.468 5.472 4.350 1.089 0.000 0.269 442 E C 0.514 177.144 176.600 0.051 0.000 0.899 442 E CA -0.657 55.717 56.400 -0.044 0.000 0.772 442 E CB 0.531 30.204 29.700 -0.045 0.000 1.155 442 E HN 0.648 nan 8.360 nan 0.000 0.408 443 G N 3.512 112.318 108.800 0.011 0.000 2.184 443 G HA2 -0.299 4.314 3.960 1.089 0.000 0.264 443 G HA3 -0.299 4.314 3.960 1.089 0.000 0.264 443 G C -0.205 174.634 174.900 -0.103 0.000 0.975 443 G CA 0.252 45.377 45.100 0.042 0.000 0.642 443 G HN 0.479 nan 8.290 nan 0.000 0.536 444 F N 2.606 122.203 119.950 -0.589 0.000 2.472 444 F HA 0.547 5.722 4.527 1.080 0.000 0.364 444 F C 0.511 176.010 175.800 -0.503 0.000 1.090 444 F CA -1.128 56.200 58.000 -1.119 0.000 1.188 444 F CB 0.805 39.235 39.000 -0.950 0.000 1.105 444 F HN 0.580 nan 8.300 nan 0.000 0.536 445 V N 5.906 125.540 119.914 -0.466 0.000 2.914 445 V HA 0.926 5.699 4.120 1.089 0.000 0.314 445 V C -0.793 175.120 176.094 -0.303 0.000 1.084 445 V CA -0.577 61.503 62.300 -0.366 0.000 0.963 445 V CB 1.052 32.784 31.823 -0.152 0.000 1.025 445 V HN 0.893 nan 8.190 nan 0.000 0.432 446 V N -0.073 119.723 119.914 -0.195 0.000 3.181 446 V HA 0.745 5.519 4.120 1.089 0.000 0.308 446 V C -0.817 175.217 176.094 -0.100 0.000 1.214 446 V CA -1.044 61.239 62.300 -0.030 0.000 1.053 446 V CB 2.124 33.837 31.823 -0.183 0.000 1.069 446 V HN 1.023 nan 8.190 nan 0.000 0.441 447 K N 0.812 121.125 120.400 -0.144 0.000 2.207 447 K HA 0.873 5.846 4.320 1.089 0.000 0.255 447 K C -0.754 175.698 176.600 -0.247 0.000 0.941 447 K CA -0.338 55.765 56.287 -0.307 0.000 0.825 447 K CB 2.103 34.363 32.500 -0.399 0.000 1.119 447 K HN 1.191 nan 8.250 nan 0.000 0.430 448 A N 3.238 125.834 122.820 -0.374 0.000 2.319 448 A HA 0.347 5.321 4.320 1.089 0.000 0.310 448 A C -1.094 176.352 177.584 -0.229 0.000 1.152 448 A CA -0.925 50.810 52.037 -0.504 0.000 0.783 448 A CB 0.419 18.868 19.000 -0.919 0.000 1.184 448 A HN 0.740 nan 8.150 nan 0.000 0.474 449 K N 1.863 122.185 120.400 -0.131 0.000 2.240 449 K HA 0.542 5.516 4.320 1.089 0.000 0.271 449 K C -0.000 176.663 176.600 0.105 0.000 1.018 449 K CA -0.324 55.960 56.287 -0.005 0.000 0.874 449 K CB 1.574 34.051 32.500 -0.037 0.000 1.098 449 K HN 0.378 nan 8.250 nan 0.000 0.458 450 S N 2.221 118.016 115.700 0.158 0.000 2.549 450 S HA 0.010 5.134 4.470 1.089 0.000 0.286 450 S C 0.522 175.080 174.600 -0.071 0.000 1.314 450 S CA -0.328 57.885 58.200 0.022 0.000 1.062 450 S CB 0.388 63.611 63.200 0.038 0.000 0.865 450 S HN 0.695 nan 8.310 nan 0.000 0.498 451 K N 2.481 122.785 120.400 -0.160 0.000 2.487 451 K HA 0.101 5.075 4.320 1.089 0.000 0.192 451 K C -0.023 176.523 176.600 -0.090 0.000 1.027 451 K CA -0.070 56.150 56.287 -0.112 0.000 1.054 451 K CB 0.041 32.460 32.500 -0.135 0.000 0.824 451 K HN 0.531 nan 8.250 nan 0.000 0.510 452 K N 0.611 120.959 120.400 -0.087 0.000 3.096 452 K HA -0.197 4.777 4.320 1.089 0.000 0.266 452 K C -0.590 175.990 176.600 -0.034 0.000 1.043 452 K CA 0.846 57.104 56.287 -0.047 0.000 0.758 452 K CB -2.325 30.157 32.500 -0.031 0.000 1.260 452 K HN 0.327 nan 8.250 nan 0.000 0.481 453 I N 1.815 122.369 120.570 -0.027 0.000 2.315 453 I HA 0.152 4.976 4.170 1.089 0.000 0.291 453 I C -1.719 174.456 176.117 0.098 0.000 1.006 453 I CA -2.228 59.069 61.300 -0.004 0.000 1.265 453 I CB 0.941 38.864 38.000 -0.128 0.000 1.387 453 I HN -0.140 nan 8.210 nan 0.000 0.475 454 P HA 0.125 nan 4.420 nan 0.000 0.269 454 P C -0.889 176.465 177.300 0.091 0.000 1.209 454 P CA -0.356 62.771 63.100 0.045 0.000 0.776 454 P CB 0.677 32.387 31.700 0.018 0.000 0.876 455 L N 2.663 123.896 121.223 0.018 0.000 2.313 455 L HA 0.654 5.647 4.340 1.089 0.000 0.283 455 L C 0.484 177.348 176.870 -0.011 0.000 1.013 455 L CA -0.178 54.649 54.840 -0.021 0.000 0.816 455 L CB 0.975 42.917 42.059 -0.196 0.000 1.236 455 L HN 0.486 nan 8.230 nan 0.000 0.419 456 G N 2.766 111.575 108.800 0.014 0.000 2.634 456 G HA2 0.439 5.053 3.960 1.089 0.000 0.255 456 G HA3 0.439 5.053 3.960 1.089 0.000 0.255 456 G C 0.058 174.958 174.900 0.000 0.000 1.205 456 G CA -0.216 44.893 45.100 0.014 0.000 0.884 456 G HN 0.964 nan 8.290 nan 0.000 0.549 457 G N -1.222 107.582 108.800 0.005 0.000 2.569 457 G HA2 0.409 5.023 3.960 1.089 0.000 0.249 457 G HA3 0.409 5.023 3.960 1.089 0.000 0.249 457 G C 0.395 175.300 174.900 0.009 0.000 1.216 457 G CA -0.610 44.492 45.100 0.003 0.000 0.845 457 G HN 0.592 nan 8.290 nan 0.000 0.568 458 I N 0.000 120.573 120.570 0.005 0.000 2.984 458 I HA 0.000 4.824 4.170 1.089 0.000 0.288 458 I CA 0.000 61.307 61.300 0.011 0.000 1.566 458 I CB 0.000 38.004 38.000 0.007 0.000 1.214 458 I HN 0.000 nan 8.210 nan 0.000 0.494