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 1fba_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTYFNYPSKE LQDELREIAQ KIVAPGKGIL AADESGPTMG KRLQDIGVEN DATA SEQUENCE TEDNRRAYRQ LLFSTDPKLA ENISGVILFH ETLYQKADDG TPFAEILKKK DATA SEQUENCE GIILGIKVDK GVVPLFGSED EVTTQGLDDL AARCAQYKKD GCDFAKWRCV DATA SEQUENCE LKIGKNTPSY QSILENANVL ARYASICQSQ RIVPIVEPEV LPDGDHDLDR DATA SEQUENCE AQKVTETVLA AVYKALSDHH VYLEGTLLKP NMVTAGQSXA KKNTPEEIAL DATA SEQUENCE ATVQALRRTV PAAVTGVTFL SGGQSEEEAT VNLSAINNVP LIRPWALTFS DATA SEQUENCE YGRALQASVL RAWAGKKENI AAGQNELLKR AKANGDAAQG KYVXAGSAGX DATA SEQUENCE AGSGSLFVAN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.850 174.700 0.251 0.000 1.109 1 T CA 0.000 62.196 62.100 0.159 0.000 1.349 1 T CB 0.000 68.994 68.868 0.209 0.000 0.612 2 T N -1.218 113.441 114.554 0.174 0.000 3.037 2 T HA 0.185 4.524 4.350 -0.019 0.000 0.252 2 T C 0.297 174.972 174.700 -0.042 0.000 1.073 2 T CA 0.360 62.509 62.100 0.083 0.000 1.091 2 T CB -0.187 68.602 68.868 -0.133 0.000 0.935 2 T HN 0.518 nan 8.240 nan 0.000 0.488 3 Y N 2.935 123.291 120.300 0.094 0.000 2.454 3 Y HA 0.549 5.089 4.550 -0.018 0.000 0.345 3 Y C -0.295 175.613 175.900 0.013 0.000 0.970 3 Y CA -2.009 56.067 58.100 -0.040 0.000 1.204 3 Y CB 0.114 38.557 38.460 -0.029 0.000 1.122 3 Y HN 0.375 nan 8.280 nan 0.000 0.514 4 F N -0.153 119.691 119.950 -0.178 0.000 2.779 4 F HA 0.572 5.086 4.527 -0.021 0.000 0.316 4 F C -1.598 173.998 175.800 -0.339 0.000 1.164 4 F CA -1.498 56.290 58.000 -0.354 0.000 0.924 4 F CB 1.369 39.837 39.000 -0.887 0.000 1.348 4 F HN 0.076 nan 8.300 nan 0.000 0.467 5 N N 1.072 119.714 118.700 -0.096 0.000 2.417 5 N HA 0.250 4.979 4.740 -0.019 0.000 0.274 5 N C -1.515 174.013 175.510 0.029 0.000 0.987 5 N CA -0.401 52.572 53.050 -0.128 0.000 0.912 5 N CB 1.353 39.824 38.487 -0.027 0.000 1.177 5 N HN 0.475 nan 8.380 nan 0.000 0.490 6 Y N 1.775 122.062 120.300 -0.021 0.000 2.457 6 Y HA 0.143 4.683 4.550 -0.017 0.000 0.341 6 Y C -1.218 174.671 175.900 -0.018 0.000 1.240 6 Y CA -1.332 56.790 58.100 0.037 0.000 1.437 6 Y CB -0.481 37.958 38.460 -0.035 0.000 1.328 6 Y HN 0.395 nan 8.280 nan 0.000 0.588 7 P HA 0.056 nan 4.420 nan 0.000 0.270 7 P C -0.559 176.709 177.300 -0.054 0.000 1.223 7 P CA -0.470 62.624 63.100 -0.011 0.000 0.785 7 P CB 0.388 32.025 31.700 -0.106 0.000 0.923 8 S N 0.354 116.024 115.700 -0.050 0.000 2.576 8 S HA 0.024 4.483 4.470 -0.019 0.000 0.272 8 S C 1.306 175.850 174.600 -0.094 0.000 1.352 8 S CA -0.330 57.841 58.200 -0.049 0.000 1.021 8 S CB 0.568 63.748 63.200 -0.032 0.000 0.887 8 S HN 0.563 nan 8.310 nan 0.000 0.542 9 K N 1.023 121.378 120.400 -0.074 0.000 2.044 9 K HA -0.211 4.097 4.320 -0.019 0.000 0.210 9 K C 1.589 178.144 176.600 -0.074 0.000 1.049 9 K CA 2.095 58.331 56.287 -0.084 0.000 0.927 9 K CB -0.366 32.102 32.500 -0.053 0.000 0.713 9 K HN 0.760 nan 8.250 nan 0.000 0.443 10 E N 0.850 121.020 120.200 -0.049 0.000 2.153 10 E HA -0.177 4.161 4.350 -0.019 0.000 0.194 10 E C 1.740 178.318 176.600 -0.037 0.000 0.988 10 E CA 0.778 57.158 56.400 -0.033 0.000 0.811 10 E CB -0.219 29.469 29.700 -0.020 0.000 0.746 10 E HN 0.239 nan 8.360 nan 0.000 0.466 11 L N 0.667 121.857 121.223 -0.056 0.000 2.072 11 L HA -0.114 4.215 4.340 -0.019 0.000 0.205 11 L C 1.943 178.762 176.870 -0.085 0.000 1.079 11 L CA 1.710 56.518 54.840 -0.053 0.000 0.752 11 L CB -0.368 41.660 42.059 -0.052 0.000 0.906 11 L HN 0.057 nan 8.230 nan 0.000 0.436 12 Q N -0.477 119.204 119.800 -0.199 0.000 2.061 12 Q HA -0.237 4.091 4.340 -0.019 0.000 0.204 12 Q C 1.833 177.835 176.000 0.004 0.000 0.984 12 Q CA 1.978 57.589 55.803 -0.320 0.000 0.846 12 Q CB -0.214 28.211 28.738 -0.522 0.000 0.902 12 Q HN 0.531 nan 8.270 nan 0.000 0.421 13 D N 0.253 120.645 120.400 -0.012 0.000 2.117 13 D HA -0.181 4.447 4.640 -0.019 0.000 0.197 13 D C 1.671 177.996 176.300 0.042 0.000 0.987 13 D CA 1.083 55.099 54.000 0.028 0.000 0.829 13 D CB -0.186 40.616 40.800 0.003 0.000 0.961 13 D HN 0.324 nan 8.370 nan 0.000 0.460 14 E N 0.263 120.480 120.200 0.029 0.000 2.051 14 E HA -0.145 4.194 4.350 -0.019 0.000 0.192 14 E C 2.272 178.906 176.600 0.057 0.000 0.991 14 E CA 0.645 57.066 56.400 0.035 0.000 0.799 14 E CB -0.077 29.638 29.700 0.025 0.000 0.748 14 E HN 0.210 nan 8.360 nan 0.000 0.449 15 L N 0.279 121.554 121.223 0.088 0.000 2.056 15 L HA -0.124 4.205 4.340 -0.019 0.000 0.207 15 L C 2.989 179.923 176.870 0.108 0.000 1.078 15 L CA 1.149 56.058 54.840 0.116 0.000 0.749 15 L CB -0.458 41.708 42.059 0.178 0.000 0.901 15 L HN 0.140 nan 8.230 nan 0.000 0.433 16 R N 0.440 121.030 120.500 0.150 0.000 2.073 16 R HA -0.224 4.105 4.340 -0.019 0.000 0.234 16 R C 2.246 178.568 176.300 0.036 0.000 1.134 16 R CA 1.875 58.029 56.100 0.091 0.000 0.952 16 R CB -0.152 30.223 30.300 0.125 0.000 0.850 16 R HN 0.386 nan 8.270 nan 0.000 0.433 17 E N 0.436 120.660 120.200 0.040 0.000 2.058 17 E HA -0.219 4.120 4.350 -0.019 0.000 0.194 17 E C 2.024 178.625 176.600 0.002 0.000 0.997 17 E CA 1.656 58.065 56.400 0.016 0.000 0.801 17 E CB -0.148 29.562 29.700 0.017 0.000 0.746 17 E HN 0.405 nan 8.360 nan 0.000 0.450 18 I N 1.129 121.706 120.570 0.013 0.000 2.163 18 I HA -0.297 3.861 4.170 -0.019 0.000 0.243 18 I C 2.652 178.744 176.117 -0.042 0.000 1.085 18 I CA 1.283 62.584 61.300 0.002 0.000 1.347 18 I CB -0.399 37.624 38.000 0.039 0.000 1.044 18 I HN 0.201 nan 8.210 nan 0.000 0.408 19 A N -0.061 122.736 122.820 -0.039 0.000 1.933 19 A HA -0.261 4.047 4.320 -0.019 0.000 0.218 19 A C 2.268 179.796 177.584 -0.094 0.000 1.175 19 A CA 1.614 53.601 52.037 -0.084 0.000 0.628 19 A CB -0.625 18.338 19.000 -0.061 0.000 0.814 19 A HN 0.490 nan 8.150 nan 0.000 0.444 20 Q N -0.416 119.348 119.800 -0.060 0.000 2.084 20 Q HA -0.166 4.162 4.340 -0.019 0.000 0.202 20 Q C 2.070 178.029 176.000 -0.068 0.000 0.978 20 Q CA 1.639 57.410 55.803 -0.055 0.000 0.844 20 Q CB -0.160 28.559 28.738 -0.032 0.000 0.898 20 Q HN 0.631 nan 8.270 nan 0.000 0.426 21 K N 0.392 120.751 120.400 -0.068 0.000 2.057 21 K HA -0.115 4.194 4.320 -0.019 0.000 0.207 21 K C 2.033 178.564 176.600 -0.116 0.000 1.049 21 K CA 1.050 57.294 56.287 -0.073 0.000 0.931 21 K CB -0.118 32.349 32.500 -0.054 0.000 0.714 21 K HN 0.213 nan 8.250 nan 0.000 0.440 22 I N 1.140 121.609 120.570 -0.169 0.000 2.286 22 I HA -0.198 3.961 4.170 -0.019 0.000 0.248 22 I C 1.745 177.716 176.117 -0.243 0.000 1.115 22 I CA 1.055 62.198 61.300 -0.261 0.000 1.392 22 I CB -0.093 37.653 38.000 -0.423 0.000 1.065 22 I HN -0.011 nan 8.210 nan 0.000 0.418 23 V N -1.396 118.405 119.914 -0.187 0.000 3.099 23 V HA 0.540 4.648 4.120 -0.019 0.000 0.356 23 V C 0.843 176.870 176.094 -0.111 0.000 1.364 23 V CA -0.785 61.415 62.300 -0.166 0.000 1.229 23 V CB -1.100 30.640 31.823 -0.138 0.000 1.227 23 V HN 0.157 nan 8.190 nan 0.000 0.493 24 A N 1.733 124.492 122.820 -0.102 0.000 2.520 24 A HA 0.474 4.782 4.320 -0.019 0.000 0.235 24 A C -1.949 175.604 177.584 -0.052 0.000 1.065 24 A CA -0.691 51.308 52.037 -0.064 0.000 0.764 24 A CB -0.621 18.345 19.000 -0.057 0.000 1.002 24 A HN 0.520 nan 8.150 nan 0.000 0.502 25 P HA 0.183 nan 4.420 nan 0.000 0.260 25 P C 0.979 178.281 177.300 0.003 0.000 1.172 25 P CA 1.977 65.074 63.100 -0.006 0.000 0.760 25 P CB 0.312 32.014 31.700 0.003 0.000 0.773 26 G N 1.845 110.657 108.800 0.021 0.000 2.148 26 G HA2 -0.265 3.683 3.960 -0.019 0.000 0.254 26 G HA3 -0.265 3.683 3.960 -0.019 0.000 0.254 26 G C -0.028 174.905 174.900 0.055 0.000 0.981 26 G CA 0.037 45.170 45.100 0.054 0.000 0.670 26 G HN 0.553 nan 8.290 nan 0.000 0.528 27 K N -0.513 119.868 120.400 -0.032 0.000 2.340 27 K HA 0.750 5.058 4.320 -0.019 0.000 0.244 27 K C 0.377 176.719 176.600 -0.431 0.000 0.973 27 K CA -0.337 55.879 56.287 -0.118 0.000 0.828 27 K CB 2.263 34.694 32.500 -0.116 0.000 1.226 27 K HN 0.471 nan 8.250 nan 0.000 0.437 28 G N 0.681 109.011 108.800 -0.782 0.000 2.721 28 G HA2 0.571 4.520 3.960 -0.019 0.000 0.296 28 G HA3 0.571 4.520 3.960 -0.019 0.000 0.296 28 G C -1.393 173.018 174.900 -0.815 0.000 1.383 28 G CA -0.822 43.348 45.100 -1.551 0.000 0.788 28 G HN 0.426 nan 8.290 nan 0.000 0.500 29 I N 0.319 120.516 120.570 -0.623 0.000 2.460 29 I HA 0.379 4.537 4.170 -0.019 0.000 0.298 29 I C -0.725 175.477 176.117 0.141 0.000 0.989 29 I CA -0.810 60.413 61.300 -0.128 0.000 1.173 29 I CB 1.959 39.905 38.000 -0.091 0.000 1.338 29 I HN 0.277 nan 8.210 nan 0.000 0.456 30 L N 6.526 127.857 121.223 0.180 0.000 2.257 30 L HA 0.591 4.920 4.340 -0.019 0.000 0.290 30 L C 0.021 177.012 176.870 0.201 0.000 1.044 30 L CA -0.205 54.767 54.840 0.219 0.000 0.810 30 L CB 0.834 43.005 42.059 0.186 0.000 1.193 30 L HN 0.666 nan 8.230 nan 0.000 0.425 31 A N 4.929 127.875 122.820 0.211 0.000 2.294 31 A HA 0.710 5.019 4.320 -0.019 0.000 0.316 31 A C 0.468 178.151 177.584 0.165 0.000 1.359 31 A CA 0.103 52.252 52.037 0.187 0.000 0.956 31 A CB 0.171 19.285 19.000 0.191 0.000 1.155 31 A HN 1.095 nan 8.150 nan 0.000 0.544 32 A N 2.939 125.857 122.820 0.163 0.000 2.701 32 A HA 0.370 4.679 4.320 -0.019 0.000 0.297 32 A C 0.472 178.151 177.584 0.159 0.000 1.197 32 A CA 0.181 52.313 52.037 0.159 0.000 0.963 32 A CB -0.074 19.047 19.000 0.200 0.000 1.175 32 A HN 0.738 nan 8.150 nan 0.000 0.531 33 D N -0.311 120.173 120.400 0.140 0.000 2.395 33 D HA 0.081 4.709 4.640 -0.019 0.000 0.226 33 D C -0.517 175.834 176.300 0.085 0.000 1.146 33 D CA -0.129 53.973 54.000 0.169 0.000 0.830 33 D CB -0.039 40.849 40.800 0.146 0.000 0.958 33 D HN 0.304 nan 8.370 nan 0.000 0.501 34 E N 1.029 121.227 120.200 -0.003 0.000 2.415 34 E HA 0.151 4.489 4.350 -0.019 0.000 0.263 34 E C 0.600 176.899 176.600 -0.501 0.000 0.995 34 E CA -0.136 56.171 56.400 -0.155 0.000 0.915 34 E CB 0.750 30.393 29.700 -0.094 0.000 0.951 34 E HN 0.277 nan 8.360 nan 0.000 0.449 35 S N 1.528 116.793 115.700 -0.726 0.000 2.634 35 S HA 0.290 4.748 4.470 -0.019 0.000 0.261 35 S C 1.573 175.778 174.600 -0.657 0.000 1.271 35 S CA -0.471 56.916 58.200 -1.354 0.000 0.985 35 S CB 1.166 63.925 63.200 -0.735 0.000 0.968 35 S HN 0.595 nan 8.310 nan 0.000 0.568 36 G N 1.325 109.835 108.800 -0.483 0.000 2.574 36 G HA2 -0.174 3.775 3.960 -0.019 0.000 0.220 36 G HA3 -0.174 3.775 3.960 -0.019 0.000 0.220 36 G C -1.050 173.775 174.900 -0.125 0.000 1.173 36 G CA 1.182 46.185 45.100 -0.161 0.000 0.772 36 G HN 0.653 nan 8.290 nan 0.000 0.585 37 P HA -0.022 nan 4.420 nan 0.000 0.215 37 P C 2.158 179.392 177.300 -0.110 0.000 1.157 37 P CA 1.927 64.969 63.100 -0.096 0.000 0.863 37 P CB -0.263 31.386 31.700 -0.085 0.000 0.787 38 T N -0.626 113.841 114.554 -0.145 0.000 2.674 38 T HA -0.176 4.163 4.350 -0.019 0.000 0.265 38 T C 1.778 176.408 174.700 -0.117 0.000 1.039 38 T CA 1.558 63.577 62.100 -0.135 0.000 1.150 38 T CB -0.841 67.936 68.868 -0.151 0.000 0.864 38 T HN 0.004 nan 8.240 nan 0.000 0.427 39 M N 1.744 121.267 119.600 -0.128 0.000 2.144 39 M HA -0.008 4.461 4.480 -0.019 0.000 0.260 39 M C 2.208 178.463 176.300 -0.075 0.000 1.067 39 M CA 1.596 56.841 55.300 -0.091 0.000 1.095 39 M CB -0.975 31.582 32.600 -0.072 0.000 1.365 39 M HN 0.280 nan 8.290 nan 0.000 0.406 40 G N -0.284 108.473 108.800 -0.072 0.000 2.422 40 G HA2 -0.220 3.728 3.960 -0.019 0.000 0.218 40 G HA3 -0.220 3.728 3.960 -0.019 0.000 0.218 40 G C 1.569 176.434 174.900 -0.059 0.000 1.146 40 G CA 1.008 46.076 45.100 -0.053 0.000 0.769 40 G HN 0.548 nan 8.290 nan 0.000 0.547 41 K N 0.013 120.370 120.400 -0.072 0.000 2.103 41 K HA 0.040 4.349 4.320 -0.019 0.000 0.204 41 K C 2.642 179.197 176.600 -0.074 0.000 1.052 41 K CA 0.518 56.762 56.287 -0.072 0.000 0.945 41 K CB -0.096 32.356 32.500 -0.081 0.000 0.722 41 K HN 0.072 nan 8.250 nan 0.000 0.443 42 R N 1.047 121.496 120.500 -0.085 0.000 2.090 42 R HA 0.014 4.343 4.340 -0.019 0.000 0.228 42 R C 2.356 178.595 176.300 -0.101 0.000 1.110 42 R CA 0.866 56.908 56.100 -0.097 0.000 0.973 42 R CB -0.593 29.635 30.300 -0.119 0.000 0.869 42 R HN 0.238 nan 8.270 nan 0.000 0.440 43 L N 1.000 122.168 121.223 -0.091 0.000 2.027 43 L HA -0.159 4.170 4.340 -0.019 0.000 0.206 43 L C 2.888 179.714 176.870 -0.073 0.000 1.074 43 L CA 1.236 56.034 54.840 -0.070 0.000 0.745 43 L CB -0.632 41.409 42.059 -0.029 0.000 0.898 43 L HN 0.202 nan 8.230 nan 0.000 0.433 44 Q N 0.495 120.257 119.800 -0.063 0.000 2.152 44 Q HA -0.284 4.045 4.340 -0.019 0.000 0.206 44 Q C 1.540 177.502 176.000 -0.064 0.000 0.985 44 Q CA 2.122 57.890 55.803 -0.059 0.000 0.863 44 Q CB -0.197 28.511 28.738 -0.051 0.000 0.904 44 Q HN 0.468 nan 8.270 nan 0.000 0.422 45 D N 0.654 121.014 120.400 -0.065 0.000 2.149 45 D HA -0.135 4.493 4.640 -0.019 0.000 0.198 45 D C 1.646 177.905 176.300 -0.067 0.000 0.990 45 D CA 1.481 55.445 54.000 -0.060 0.000 0.839 45 D CB -0.164 40.601 40.800 -0.057 0.000 0.948 45 D HN 0.645 nan 8.370 nan 0.000 0.460 46 I N -3.777 116.743 120.570 -0.084 0.000 3.884 46 I HA 0.403 4.561 4.170 -0.019 0.000 0.330 46 I C 0.825 176.861 176.117 -0.134 0.000 1.451 46 I CA -0.113 61.123 61.300 -0.107 0.000 1.165 46 I CB -0.040 37.889 38.000 -0.119 0.000 1.097 46 I HN -0.065 nan 8.210 nan 0.000 0.404 47 G N 1.741 110.479 108.800 -0.104 0.000 2.323 47 G HA2 -0.195 3.754 3.960 -0.019 0.000 0.292 47 G HA3 -0.195 3.754 3.960 -0.019 0.000 0.292 47 G C -0.129 174.699 174.900 -0.120 0.000 1.040 47 G CA 0.388 45.429 45.100 -0.099 0.000 0.942 47 G HN 0.399 nan 8.290 nan 0.000 0.506 48 V N -0.353 119.490 119.914 -0.118 0.000 2.555 48 V HA 0.508 4.616 4.120 -0.019 0.000 0.302 48 V C 0.509 176.570 176.094 -0.055 0.000 1.038 48 V CA -0.939 61.295 62.300 -0.111 0.000 0.887 48 V CB 2.021 33.751 31.823 -0.155 0.000 0.991 48 V HN 0.496 nan 8.190 nan 0.000 0.434 49 E N 3.010 123.189 120.200 -0.034 0.000 2.313 49 E HA 0.110 4.449 4.350 -0.019 0.000 0.276 49 E C -0.040 176.565 176.600 0.008 0.000 1.031 49 E CA -0.473 55.918 56.400 -0.014 0.000 0.857 49 E CB 0.593 30.288 29.700 -0.008 0.000 1.040 49 E HN 0.642 nan 8.360 nan 0.000 0.408 50 N N 3.611 122.313 118.700 0.004 0.000 2.819 50 N HA 0.010 4.739 4.740 -0.019 0.000 0.284 50 N C -1.303 174.224 175.510 0.028 0.000 1.196 50 N CA -0.002 53.056 53.050 0.014 0.000 1.114 50 N CB 0.033 38.518 38.487 -0.003 0.000 1.437 50 N HN 0.454 nan 8.380 nan 0.000 0.518 51 T N -1.595 112.987 114.554 0.047 0.000 2.918 51 T HA 0.263 4.602 4.350 -0.019 0.000 0.286 51 T C 0.964 175.711 174.700 0.078 0.000 1.026 51 T CA -0.828 61.305 62.100 0.055 0.000 1.031 51 T CB 1.750 70.649 68.868 0.052 0.000 1.046 51 T HN 0.358 nan 8.240 nan 0.000 0.479 52 E N 0.588 120.836 120.200 0.081 0.000 2.118 52 E HA -0.243 4.095 4.350 -0.019 0.000 0.195 52 E C 1.204 177.872 176.600 0.114 0.000 0.992 52 E CA 1.682 58.143 56.400 0.102 0.000 0.804 52 E CB -0.097 29.663 29.700 0.099 0.000 0.741 52 E HN 0.860 nan 8.360 nan 0.000 0.458 53 D N -0.358 120.102 120.400 0.099 0.000 2.183 53 D HA -0.110 4.519 4.640 -0.019 0.000 0.203 53 D C 1.731 178.114 176.300 0.138 0.000 0.969 53 D CA 0.910 54.974 54.000 0.106 0.000 0.842 53 D CB 0.067 40.918 40.800 0.084 0.000 0.957 53 D HN 0.087 nan 8.370 nan 0.000 0.484 54 N N -0.019 118.766 118.700 0.142 0.000 2.270 54 N HA -0.036 4.692 4.740 -0.019 0.000 0.181 54 N C 1.627 177.274 175.510 0.230 0.000 1.016 54 N CA 0.566 53.735 53.050 0.199 0.000 0.870 54 N CB -0.013 38.571 38.487 0.162 0.000 0.979 54 N HN 0.230 nan 8.380 nan 0.000 0.431 55 R N 0.469 121.075 120.500 0.176 0.000 2.075 55 R HA 0.014 4.343 4.340 -0.019 0.000 0.232 55 R C 2.195 178.599 176.300 0.172 0.000 1.126 55 R CA 0.738 56.944 56.100 0.177 0.000 0.963 55 R CB -0.170 30.218 30.300 0.146 0.000 0.858 55 R HN 0.215 nan 8.270 nan 0.000 0.435 56 R N 0.904 121.515 120.500 0.185 0.000 2.081 56 R HA -0.106 4.223 4.340 -0.019 0.000 0.235 56 R C 2.176 178.589 176.300 0.189 0.000 1.131 56 R CA 1.485 57.731 56.100 0.243 0.000 0.960 56 R CB -0.212 30.209 30.300 0.203 0.000 0.856 56 R HN 0.209 nan 8.270 nan 0.000 0.436 57 A N 0.282 123.191 122.820 0.148 0.000 1.883 57 A HA -0.242 4.066 4.320 -0.019 0.000 0.217 57 A C 2.037 179.543 177.584 -0.129 0.000 1.186 57 A CA 1.483 53.579 52.037 0.098 0.000 0.624 57 A CB -0.998 18.139 19.000 0.228 0.000 0.822 57 A HN 0.616 nan 8.150 nan 0.000 0.444 58 Y N 0.415 120.539 120.300 -0.293 0.000 2.181 58 Y HA -0.186 4.352 4.550 -0.019 0.000 0.288 58 Y C 2.345 177.878 175.900 -0.612 0.000 1.146 58 Y CA 2.153 59.846 58.100 -0.678 0.000 1.164 58 Y CB -0.273 37.900 38.460 -0.480 0.000 0.982 58 Y HN 0.214 nan 8.280 nan 0.000 0.515 59 R N 0.446 120.538 120.500 -0.681 0.000 2.148 59 R HA -0.116 4.213 4.340 -0.019 0.000 0.227 59 R C 2.389 177.850 176.300 -1.398 0.000 1.103 59 R CA 1.422 56.837 56.100 -1.141 0.000 0.983 59 R CB -0.629 29.230 30.300 -0.734 0.000 0.874 59 R HN 0.595 nan 8.270 nan 0.000 0.451 60 Q N 0.136 119.482 119.800 -0.756 0.000 2.079 60 Q HA -0.111 4.218 4.340 -0.019 0.000 0.200 60 Q C 1.956 177.660 176.000 -0.493 0.000 0.974 60 Q CA 1.276 56.774 55.803 -0.508 0.000 0.840 60 Q CB -0.106 28.627 28.738 -0.008 0.000 0.898 60 Q HN 0.405 nan 8.270 nan 0.000 0.430 61 L N 0.417 121.299 121.223 -0.568 0.000 1.990 61 L HA -0.246 4.083 4.340 -0.019 0.000 0.213 61 L C 2.202 178.767 176.870 -0.509 0.000 1.072 61 L CA 1.437 55.962 54.840 -0.524 0.000 0.755 61 L CB -0.269 41.361 42.059 -0.714 0.000 0.889 61 L HN 0.340 nan 8.230 nan 0.000 0.432 62 L N -1.104 119.664 121.223 -0.758 0.000 2.046 62 L HA -0.228 4.100 4.340 -0.019 0.000 0.208 62 L C 2.342 179.072 176.870 -0.234 0.000 1.077 62 L CA 1.130 55.627 54.840 -0.572 0.000 0.747 62 L CB -0.626 40.952 42.059 -0.802 0.000 0.896 62 L HN 0.241 nan 8.230 nan 0.000 0.432 63 F N -0.456 119.261 119.950 -0.387 0.000 2.710 63 F HA -0.004 4.511 4.527 -0.019 0.000 0.298 63 F C 2.548 178.226 175.800 -0.203 0.000 1.137 63 F CA 0.452 58.263 58.000 -0.315 0.000 1.444 63 F CB -1.043 37.674 39.000 -0.471 0.000 1.111 63 F HN 0.118 nan 8.300 nan 0.000 0.580 64 S N -2.083 113.597 115.700 -0.034 0.000 2.556 64 S HA 0.071 4.530 4.470 -0.019 0.000 0.216 64 S C 0.814 175.402 174.600 -0.020 0.000 0.970 64 S CA -0.241 57.950 58.200 -0.015 0.000 0.912 64 S CB -0.992 62.193 63.200 -0.025 0.000 0.790 64 S HN 0.066 nan 8.310 nan 0.000 0.504 65 T N 3.896 118.430 114.554 -0.032 0.000 2.908 65 T HA 0.023 4.362 4.350 -0.019 0.000 0.325 65 T C -0.029 174.669 174.700 -0.003 0.000 1.092 65 T CA 0.294 62.380 62.100 -0.024 0.000 1.125 65 T CB 0.034 68.887 68.868 -0.025 0.000 1.016 65 T HN 0.458 nan 8.240 nan 0.000 0.550 66 D N 3.310 123.710 120.400 0.000 0.000 2.583 66 D HA -0.041 4.588 4.640 -0.019 0.000 0.232 66 D C -1.024 175.282 176.300 0.009 0.000 1.128 66 D CA -1.759 52.245 54.000 0.007 0.000 0.859 66 D CB 0.802 41.607 40.800 0.009 0.000 1.169 66 D HN 0.153 nan 8.370 nan 0.000 0.481 67 P HA -0.209 nan 4.420 nan 0.000 0.224 67 P C 1.134 178.441 177.300 0.012 0.000 1.142 67 P CA 0.910 64.015 63.100 0.009 0.000 0.778 67 P CB 0.088 31.793 31.700 0.008 0.000 0.764 68 K N 0.243 120.651 120.400 0.014 0.000 2.211 68 K HA -0.169 4.140 4.320 -0.019 0.000 0.204 68 K C 1.983 178.597 176.600 0.023 0.000 1.047 68 K CA 0.739 57.037 56.287 0.018 0.000 0.935 68 K CB -0.624 31.887 32.500 0.019 0.000 0.728 68 K HN 0.013 nan 8.250 nan 0.000 0.452 69 L N 1.421 122.658 121.223 0.023 0.000 2.051 69 L HA -0.196 4.133 4.340 -0.019 0.000 0.214 69 L C 2.221 179.112 176.870 0.036 0.000 1.076 69 L CA 2.188 57.047 54.840 0.033 0.000 0.758 69 L CB -0.755 41.322 42.059 0.030 0.000 0.890 69 L HN 0.248 nan 8.230 nan 0.000 0.433 70 A N -1.203 121.630 122.820 0.022 0.000 2.131 70 A HA -0.241 4.068 4.320 -0.019 0.000 0.220 70 A C 2.129 179.723 177.584 0.017 0.000 1.158 70 A CA 1.765 53.811 52.037 0.014 0.000 0.665 70 A CB -0.634 18.369 19.000 0.004 0.000 0.795 70 A HN 0.668 nan 8.150 nan 0.000 0.460 71 E N -0.453 119.762 120.200 0.025 0.000 2.150 71 E HA -0.113 4.226 4.350 -0.019 0.000 0.193 71 E C 1.113 177.738 176.600 0.041 0.000 0.985 71 E CA 1.051 57.468 56.400 0.028 0.000 0.814 71 E CB -0.008 29.711 29.700 0.031 0.000 0.752 71 E HN 0.617 nan 8.360 nan 0.000 0.466 72 N N -0.474 118.265 118.700 0.064 0.000 2.273 72 N HA 0.068 4.796 4.740 -0.019 0.000 0.192 72 N C -0.279 175.313 175.510 0.136 0.000 1.132 72 N CA 0.207 53.327 53.050 0.117 0.000 0.887 72 N CB 1.408 39.983 38.487 0.147 0.000 1.048 72 N HN 0.011 nan 8.380 nan 0.000 0.490 73 I N 1.830 122.450 120.570 0.083 0.000 2.354 73 I HA 0.136 4.294 4.170 -0.019 0.000 0.286 73 I C 1.398 177.508 176.117 -0.012 0.000 1.007 73 I CA -0.080 61.253 61.300 0.055 0.000 1.167 73 I CB 1.301 39.356 38.000 0.091 0.000 1.320 73 I HN -0.067 nan 8.210 nan 0.000 0.458 74 S N 3.848 119.503 115.700 -0.076 0.000 2.458 74 S HA 0.286 4.745 4.470 -0.019 0.000 0.223 74 S C 0.812 175.378 174.600 -0.058 0.000 1.019 74 S CA 0.204 58.352 58.200 -0.087 0.000 0.937 74 S CB 0.560 63.669 63.200 -0.153 0.000 0.788 74 S HN 0.723 nan 8.310 nan 0.000 0.511 75 G N -0.070 108.708 108.800 -0.037 0.000 2.698 75 G HA2 0.561 4.510 3.960 -0.019 0.000 0.293 75 G HA3 0.561 4.510 3.960 -0.019 0.000 0.293 75 G C -1.966 173.028 174.900 0.157 0.000 1.437 75 G CA -0.585 44.572 45.100 0.096 0.000 0.852 75 G HN 0.244 nan 8.290 nan 0.000 0.499 76 V N 1.349 121.377 119.914 0.189 0.000 2.588 76 V HA 0.452 4.560 4.120 -0.019 0.000 0.304 76 V C -0.141 175.996 176.094 0.073 0.000 1.042 76 V CA -0.635 61.728 62.300 0.106 0.000 0.877 76 V CB 1.683 33.470 31.823 -0.061 0.000 0.996 76 V HN 0.660 nan 8.190 nan 0.000 0.425 77 I N 5.679 126.318 120.570 0.115 0.000 2.325 77 I HA 0.372 4.530 4.170 -0.019 0.000 0.291 77 I C -0.328 175.795 176.117 0.010 0.000 1.019 77 I CA -0.091 61.206 61.300 -0.005 0.000 1.302 77 I CB 0.774 38.834 38.000 0.100 0.000 1.401 77 I HN 0.332 nan 8.210 nan 0.000 0.485 78 L N 5.869 127.044 121.223 -0.081 0.000 2.344 78 L HA 0.475 4.804 4.340 -0.019 0.000 0.272 78 L C -0.411 176.486 176.870 0.047 0.000 1.035 78 L CA -0.728 54.111 54.840 -0.003 0.000 0.807 78 L CB 1.695 43.679 42.059 -0.124 0.000 1.237 78 L HN 0.427 nan 8.230 nan 0.000 0.442 79 F N 0.231 120.180 119.950 -0.000 0.000 2.394 79 F HA 0.220 4.735 4.527 -0.019 0.000 0.340 79 F C 1.425 177.261 175.800 0.061 0.000 1.105 79 F CA -0.110 57.911 58.000 0.034 0.000 1.124 79 F CB 0.772 39.815 39.000 0.070 0.000 1.145 79 F HN 0.540 nan 8.300 nan 0.000 0.505 80 H N 2.937 121.582 119.070 -0.708 0.000 2.278 80 H HA -0.328 4.217 4.556 -0.019 0.000 0.287 80 H C 2.132 177.357 175.328 -0.172 0.000 1.107 80 H CA 2.894 58.686 56.048 -0.428 0.000 1.192 80 H CB -0.073 29.444 29.762 -0.409 0.000 1.346 80 H HN 0.825 nan 8.280 nan 0.000 0.478 81 E N -1.001 119.131 120.200 -0.113 0.000 2.085 81 E HA -0.192 4.146 4.350 -0.019 0.000 0.194 81 E C 1.991 178.702 176.600 0.186 0.000 0.994 81 E CA 1.918 58.432 56.400 0.189 0.000 0.801 81 E CB -0.378 29.512 29.700 0.318 0.000 0.743 81 E HN 0.544 nan 8.360 nan 0.000 0.453 82 T N 1.598 116.281 114.554 0.215 0.000 2.833 82 T HA -0.136 4.202 4.350 -0.019 0.000 0.269 82 T C 1.763 176.544 174.700 0.135 0.000 1.054 82 T CA 1.141 63.407 62.100 0.276 0.000 1.135 82 T CB -0.317 68.772 68.868 0.369 0.000 0.869 82 T HN 0.155 nan 8.240 nan 0.000 0.466 83 L N 0.342 121.479 121.223 -0.143 0.000 2.261 83 L HA -0.053 4.275 4.340 -0.019 0.000 0.216 83 L C 1.068 177.547 176.870 -0.652 0.000 1.114 83 L CA 1.615 56.173 54.840 -0.470 0.000 0.777 83 L CB -0.545 41.057 42.059 -0.760 0.000 0.910 83 L HN 0.297 nan 8.230 nan 0.000 0.440 84 Y N -1.383 118.881 120.300 -0.060 0.000 2.531 84 Y HA 0.346 4.885 4.550 -0.019 0.000 0.249 84 Y C 1.034 176.874 175.900 -0.100 0.000 1.168 84 Y CA -0.679 57.376 58.100 -0.074 0.000 1.226 84 Y CB -0.189 38.223 38.460 -0.080 0.000 1.177 84 Y HN 0.217 nan 8.280 nan 0.000 0.527 85 Q N 0.820 120.582 119.800 -0.063 0.000 2.249 85 Q HA 0.440 4.769 4.340 -0.019 0.000 0.226 85 Q C -0.513 175.067 176.000 -0.699 0.000 0.983 85 Q CA -0.437 55.182 55.803 -0.306 0.000 0.930 85 Q CB 1.275 29.870 28.738 -0.237 0.000 1.193 85 Q HN 0.148 nan 8.270 nan 0.000 0.508 86 K N -0.210 119.695 120.400 -0.825 0.000 2.435 86 K HA 0.632 4.940 4.320 -0.019 0.000 0.251 86 K C -1.229 174.992 176.600 -0.632 0.000 0.954 86 K CA -0.758 55.132 56.287 -0.660 0.000 0.820 86 K CB 1.928 34.273 32.500 -0.258 0.000 1.292 86 K HN 0.632 nan 8.250 nan 0.000 0.436 87 A N 0.805 123.495 122.820 -0.216 0.000 2.313 87 A HA 0.096 4.405 4.320 -0.019 0.000 0.261 87 A C 0.459 178.067 177.584 0.041 0.000 1.090 87 A CA -0.113 51.997 52.037 0.121 0.000 0.807 87 A CB 0.068 19.214 19.000 0.243 0.000 1.055 87 A HN 0.844 nan 8.150 nan 0.000 0.492 88 D N 0.430 120.878 120.400 0.080 0.000 2.149 88 D HA -0.199 4.430 4.640 -0.019 0.000 0.194 88 D C 1.172 177.494 176.300 0.035 0.000 1.001 88 D CA 2.165 56.197 54.000 0.054 0.000 0.849 88 D CB -0.232 40.607 40.800 0.065 0.000 0.939 88 D HN 0.771 nan 8.370 nan 0.000 0.449 89 D N -1.376 119.049 120.400 0.041 0.000 2.363 89 D HA 0.098 4.727 4.640 -0.019 0.000 0.226 89 D C 1.487 177.798 176.300 0.018 0.000 1.020 89 D CA 0.967 54.985 54.000 0.031 0.000 0.892 89 D CB -0.149 40.673 40.800 0.037 0.000 0.900 89 D HN 0.263 nan 8.370 nan 0.000 0.531 90 G N -0.748 108.056 108.800 0.006 0.000 2.176 90 G HA2 -0.243 3.706 3.960 -0.019 0.000 0.232 90 G HA3 -0.243 3.706 3.960 -0.019 0.000 0.232 90 G C 0.277 175.168 174.900 -0.016 0.000 0.986 90 G CA 0.196 45.289 45.100 -0.013 0.000 0.643 90 G HN 0.452 nan 8.290 nan 0.000 0.522 91 T N 3.045 117.604 114.554 0.008 0.000 2.814 91 T HA 0.493 4.832 4.350 -0.019 0.000 0.297 91 T C -2.263 172.440 174.700 0.005 0.000 0.956 91 T CA -0.733 61.380 62.100 0.022 0.000 1.123 91 T CB 1.736 70.638 68.868 0.056 0.000 0.902 91 T HN 0.109 nan 8.240 nan 0.000 0.528 92 P HA 0.096 nan 4.420 nan 0.000 0.267 92 P C 0.592 177.948 177.300 0.094 0.000 1.205 92 P CA -0.374 62.705 63.100 -0.035 0.000 0.765 92 P CB 0.248 31.937 31.700 -0.019 0.000 0.828 93 F N 2.574 122.529 119.950 0.007 0.000 2.115 93 F HA -0.245 4.271 4.527 -0.019 0.000 0.300 93 F C 2.380 178.105 175.800 -0.125 0.000 1.092 93 F CA 1.670 59.673 58.000 0.006 0.000 1.245 93 F CB -1.947 37.118 39.000 0.108 0.000 0.995 93 F HN 0.337 nan 8.300 nan 0.000 0.481 94 A N -0.621 122.229 122.820 0.051 0.000 1.933 94 A HA -0.227 4.082 4.320 -0.019 0.000 0.218 94 A C 2.272 179.823 177.584 -0.055 0.000 1.175 94 A CA 1.752 53.745 52.037 -0.074 0.000 0.628 94 A CB -0.811 18.124 19.000 -0.108 0.000 0.814 94 A HN 0.445 nan 8.150 nan 0.000 0.444 95 E N -0.227 119.967 120.200 -0.010 0.000 2.047 95 E HA -0.137 4.202 4.350 -0.019 0.000 0.191 95 E C 1.892 178.492 176.600 0.001 0.000 0.987 95 E CA 1.043 57.441 56.400 -0.003 0.000 0.799 95 E CB -0.208 29.499 29.700 0.012 0.000 0.752 95 E HN 0.650 nan 8.360 nan 0.000 0.449 96 I N 1.020 121.609 120.570 0.031 0.000 2.118 96 I HA -0.342 3.817 4.170 -0.019 0.000 0.241 96 I C 2.463 178.563 176.117 -0.028 0.000 1.070 96 I CA 1.133 62.452 61.300 0.031 0.000 1.327 96 I CB -0.260 37.801 38.000 0.102 0.000 1.034 96 I HN 0.216 nan 8.210 nan 0.000 0.405 97 L N 0.221 121.386 121.223 -0.097 0.000 1.994 97 L HA -0.228 4.101 4.340 -0.019 0.000 0.208 97 L C 2.564 179.378 176.870 -0.093 0.000 1.071 97 L CA 1.598 56.344 54.840 -0.156 0.000 0.745 97 L CB -0.584 41.276 42.059 -0.331 0.000 0.892 97 L HN 0.163 nan 8.230 nan 0.000 0.431 98 K N -0.316 120.038 120.400 -0.077 0.000 2.148 98 K HA -0.133 4.175 4.320 -0.019 0.000 0.204 98 K C 2.162 178.745 176.600 -0.029 0.000 1.050 98 K CA 0.794 57.052 56.287 -0.048 0.000 0.942 98 K CB 0.044 32.519 32.500 -0.041 0.000 0.724 98 K HN 0.132 nan 8.250 nan 0.000 0.446 99 K N 1.118 121.504 120.400 -0.023 0.000 2.097 99 K HA -0.127 4.182 4.320 -0.019 0.000 0.206 99 K C 1.604 178.197 176.600 -0.011 0.000 1.049 99 K CA 1.305 57.585 56.287 -0.011 0.000 0.933 99 K CB -0.026 32.473 32.500 -0.002 0.000 0.717 99 K HN 0.128 nan 8.250 nan 0.000 0.442 100 K N -0.394 119.996 120.400 -0.017 0.000 2.525 100 K HA -0.001 4.307 4.320 -0.019 0.000 0.192 100 K C 0.745 177.336 176.600 -0.015 0.000 1.029 100 K CA 0.524 56.802 56.287 -0.014 0.000 1.029 100 K CB 0.173 32.662 32.500 -0.017 0.000 0.814 100 K HN 0.362 nan 8.250 nan 0.000 0.503 101 G N 1.710 110.499 108.800 -0.018 0.000 2.136 101 G HA2 -0.256 3.693 3.960 -0.019 0.000 0.242 101 G HA3 -0.256 3.693 3.960 -0.019 0.000 0.242 101 G C 0.045 174.934 174.900 -0.019 0.000 0.989 101 G CA -0.234 44.856 45.100 -0.016 0.000 0.682 101 G HN 0.233 nan 8.290 nan 0.000 0.522 102 I N 0.843 121.396 120.570 -0.029 0.000 2.396 102 I HA 0.416 4.575 4.170 -0.019 0.000 0.292 102 I C 0.982 177.089 176.117 -0.017 0.000 0.999 102 I CA -0.908 60.374 61.300 -0.029 0.000 1.310 102 I CB 1.170 39.139 38.000 -0.052 0.000 1.404 102 I HN -0.015 nan 8.210 nan 0.000 0.496 103 I N 6.394 126.981 120.570 0.028 0.000 2.472 103 I HA 0.217 4.375 4.170 -0.019 0.000 0.290 103 I C -0.141 176.064 176.117 0.146 0.000 1.016 103 I CA -0.358 61.000 61.300 0.096 0.000 1.348 103 I CB 0.779 38.860 38.000 0.135 0.000 1.417 103 I HN 0.289 nan 8.210 nan 0.000 0.521 104 L N 5.180 126.424 121.223 0.036 0.000 2.307 104 L HA 0.642 4.971 4.340 -0.019 0.000 0.282 104 L C 0.452 177.058 176.870 -0.440 0.000 1.051 104 L CA -0.412 54.339 54.840 -0.148 0.000 0.804 104 L CB 1.373 43.318 42.059 -0.190 0.000 1.197 104 L HN 0.683 nan 8.230 nan 0.000 0.431 105 G N 2.409 110.698 108.800 -0.852 0.000 2.537 105 G HA2 0.710 4.659 3.960 -0.019 0.000 0.308 105 G HA3 0.710 4.659 3.960 -0.019 0.000 0.308 105 G C -1.818 172.643 174.900 -0.731 0.000 1.237 105 G CA -0.381 43.774 45.100 -1.575 0.000 0.968 105 G HN 0.383 nan 8.290 nan 0.000 0.481 106 I N -0.197 120.023 120.570 -0.583 0.000 2.607 106 I HA 0.427 4.585 4.170 -0.019 0.000 0.290 106 I C -0.371 175.609 176.117 -0.228 0.000 1.129 106 I CA -1.267 59.772 61.300 -0.436 0.000 1.042 106 I CB 2.132 39.700 38.000 -0.720 0.000 1.242 106 I HN 0.364 nan 8.210 nan 0.000 0.421 107 K N 6.468 126.792 120.400 -0.127 0.000 2.349 107 K HA 0.301 4.609 4.320 -0.019 0.000 0.288 107 K C 0.343 176.953 176.600 0.016 0.000 1.058 107 K CA 0.158 56.443 56.287 -0.003 0.000 0.953 107 K CB 0.823 33.364 32.500 0.068 0.000 0.997 107 K HN 0.635 nan 8.250 nan 0.000 0.477 108 V N 0.325 120.296 119.914 0.095 0.000 3.605 108 V HA 0.082 4.191 4.120 -0.019 0.000 0.284 108 V C 0.253 176.398 176.094 0.085 0.000 1.386 108 V CA -0.008 62.407 62.300 0.192 0.000 1.053 108 V CB -0.466 31.579 31.823 0.369 0.000 0.857 108 V HN 0.780 nan 8.190 nan 0.000 0.436 109 D N 0.753 121.047 120.400 -0.178 0.000 2.358 109 D HA 0.245 4.874 4.640 -0.019 0.000 0.244 109 D C 0.243 176.314 176.300 -0.382 0.000 1.163 109 D CA -0.382 53.200 54.000 -0.697 0.000 0.945 109 D CB 0.778 40.744 40.800 -1.390 0.000 1.152 109 D HN 0.230 nan 8.370 nan 0.000 0.451 110 K N 0.549 120.690 120.400 -0.432 0.000 2.726 110 K HA 0.422 4.731 4.320 -0.019 0.000 0.209 110 K C 0.263 176.735 176.600 -0.213 0.000 1.082 110 K CA -0.308 55.849 56.287 -0.217 0.000 1.081 110 K CB 0.633 33.054 32.500 -0.130 0.000 0.830 110 K HN 0.729 nan 8.250 nan 0.000 0.470 111 G N 0.792 109.423 108.800 -0.283 0.000 2.760 111 G HA2 -0.245 3.703 3.960 -0.019 0.000 0.246 111 G HA3 -0.245 3.703 3.960 -0.019 0.000 0.246 111 G C -0.321 174.444 174.900 -0.225 0.000 1.359 111 G CA -0.510 44.459 45.100 -0.217 0.000 0.861 111 G HN 0.255 nan 8.290 nan 0.000 0.541 112 V N -1.904 117.906 119.914 -0.173 0.000 2.743 112 V HA 0.902 5.011 4.120 -0.019 0.000 0.301 112 V C 0.889 176.880 176.094 -0.173 0.000 1.057 112 V CA 0.091 62.286 62.300 -0.174 0.000 1.006 112 V CB 1.187 32.909 31.823 -0.169 0.000 1.024 112 V HN 2.319 nan 8.190 nan 0.000 0.473 113 V N 0.051 119.856 119.914 -0.183 0.000 2.925 113 V HA 0.777 4.885 4.120 -0.019 0.000 0.311 113 V C -2.833 173.123 176.094 -0.231 0.000 1.104 113 V CA -2.280 59.919 62.300 -0.169 0.000 0.954 113 V CB 1.856 33.627 31.823 -0.087 0.000 1.022 113 V HN 0.868 nan 8.190 nan 0.000 0.427 114 P HA 0.338 nan 4.420 nan 0.000 0.275 114 P C -0.625 176.679 177.300 0.007 0.000 1.227 114 P CA -0.155 62.834 63.100 -0.186 0.000 0.781 114 P CB 0.960 32.718 31.700 0.096 0.000 0.906 115 L N 3.864 125.107 121.223 0.034 0.000 2.283 115 L HA 0.250 4.578 4.340 -0.019 0.000 0.287 115 L C 0.814 177.787 176.870 0.173 0.000 1.073 115 L CA -0.876 54.017 54.840 0.088 0.000 0.822 115 L CB -0.312 41.772 42.059 0.042 0.000 1.186 115 L HN 0.310 nan 8.230 nan 0.000 0.436 116 F N 3.311 123.282 119.950 0.035 0.000 2.578 116 F HA 0.338 4.854 4.527 -0.019 0.000 0.376 116 F C 1.299 177.125 175.800 0.042 0.000 1.085 116 F CA 0.864 58.891 58.000 0.045 0.000 1.260 116 F CB 0.673 39.694 39.000 0.034 0.000 1.095 116 F HN 0.717 nan 8.300 nan 0.000 0.573 117 G N 3.054 111.562 108.800 -0.488 0.000 2.225 117 G HA2 -0.265 3.683 3.960 -0.019 0.000 0.254 117 G HA3 -0.265 3.683 3.960 -0.019 0.000 0.254 117 G C 0.359 175.174 174.900 -0.142 0.000 0.988 117 G CA 0.349 45.211 45.100 -0.397 0.000 0.625 117 G HN 1.227 nan 8.290 nan 0.000 0.527 118 S N -0.048 115.625 115.700 -0.045 0.000 2.614 118 S HA 0.522 4.981 4.470 -0.019 0.000 0.265 118 S C 0.267 174.883 174.600 0.027 0.000 1.303 118 S CA 0.088 58.294 58.200 0.010 0.000 1.000 118 S CB 1.234 64.461 63.200 0.045 0.000 0.935 118 S HN 0.359 nan 8.310 nan 0.000 0.551 119 E N 0.660 120.881 120.200 0.034 0.000 1.972 119 E HA 0.124 4.463 4.350 -0.019 0.000 0.292 119 E C -0.898 175.750 176.600 0.080 0.000 1.193 119 E CA 0.055 56.479 56.400 0.040 0.000 1.228 119 E CB -0.725 28.991 29.700 0.028 0.000 1.167 119 E HN 0.754 nan 8.360 nan 0.000 0.479 120 D N 1.669 122.145 120.400 0.126 0.000 2.723 120 D HA -0.171 4.457 4.640 -0.019 0.000 0.236 120 D C -0.713 175.794 176.300 0.344 0.000 1.138 120 D CA 1.034 55.186 54.000 0.252 0.000 0.676 120 D CB -0.365 40.497 40.800 0.102 0.000 1.069 120 D HN 0.465 nan 8.370 nan 0.000 0.430 121 E N -0.819 119.505 120.200 0.208 0.000 2.232 121 E HA 0.680 5.019 4.350 -0.019 0.000 0.264 121 E C 0.171 176.755 176.600 -0.026 0.000 0.973 121 E CA -1.060 55.395 56.400 0.092 0.000 0.849 121 E CB 2.013 31.742 29.700 0.049 0.000 1.198 121 E HN 0.101 nan 8.360 nan 0.000 0.407 122 V N -2.123 117.735 119.914 -0.092 0.000 3.141 122 V HA 0.790 4.899 4.120 -0.019 0.000 0.312 122 V C -0.459 175.584 176.094 -0.085 0.000 1.157 122 V CA -0.540 61.654 62.300 -0.176 0.000 1.041 122 V CB 1.866 33.507 31.823 -0.303 0.000 1.071 122 V HN 0.690 nan 8.190 nan 0.000 0.441 123 T N -0.144 114.361 114.554 -0.082 0.000 2.864 123 T HA 0.680 5.019 4.350 -0.019 0.000 0.289 123 T C -0.626 174.047 174.700 -0.044 0.000 1.082 123 T CA -0.112 61.973 62.100 -0.026 0.000 1.009 123 T CB 2.077 70.950 68.868 0.007 0.000 1.234 123 T HN 1.095 nan 8.240 nan 0.000 0.526 124 T N 2.394 116.958 114.554 0.017 0.000 2.855 124 T HA 0.560 4.899 4.350 -0.019 0.000 0.281 124 T C -0.454 174.241 174.700 -0.007 0.000 1.007 124 T CA -0.690 61.358 62.100 -0.087 0.000 1.009 124 T CB 1.408 70.161 68.868 -0.191 0.000 0.983 124 T HN 0.697 nan 8.240 nan 0.000 0.455 125 Q N 0.847 120.544 119.800 -0.171 0.000 2.240 125 Q HA 0.745 5.074 4.340 -0.019 0.000 0.260 125 Q C 0.433 176.297 176.000 -0.226 0.000 1.018 125 Q CA -1.018 54.747 55.803 -0.064 0.000 0.898 125 Q CB 1.470 30.177 28.738 -0.051 0.000 1.301 125 Q HN 0.838 nan 8.270 nan 0.000 0.469 126 G N -0.025 108.803 108.800 0.047 0.000 2.200 126 G HA2 -0.158 3.790 3.960 -0.019 0.000 0.145 126 G HA3 -0.158 3.790 3.960 -0.019 0.000 0.145 126 G C 0.287 175.420 174.900 0.389 0.000 1.021 126 G CA 0.040 45.197 45.100 0.095 0.000 0.720 126 G HN 0.505 nan 8.290 nan 0.000 0.494 127 L N 0.445 121.914 121.223 0.411 0.000 2.291 127 L HA 0.176 4.505 4.340 -0.019 0.000 0.214 127 L C 0.661 177.625 176.870 0.157 0.000 1.120 127 L CA 0.289 55.293 54.840 0.272 0.000 0.799 127 L CB -0.281 41.876 42.059 0.163 0.000 0.925 127 L HN 0.060 nan 8.230 nan 0.000 0.446 128 D N 1.265 121.738 120.400 0.121 0.000 2.450 128 D HA -0.012 4.616 4.640 -0.019 0.000 0.247 128 D C 0.407 176.744 176.300 0.062 0.000 1.162 128 D CA 0.544 54.587 54.000 0.071 0.000 0.879 128 D CB 0.465 41.294 40.800 0.048 0.000 1.163 128 D HN 0.064 nan 8.370 nan 0.000 0.472 129 D N 1.036 121.462 120.400 0.044 0.000 2.983 129 D HA -0.224 4.404 4.640 -0.019 0.000 0.225 129 D C 1.399 177.725 176.300 0.043 0.000 1.174 129 D CA 0.216 54.234 54.000 0.029 0.000 0.831 129 D CB -0.957 39.849 40.800 0.009 0.000 1.104 129 D HN 0.333 nan 8.370 nan 0.000 0.421 130 L N 0.158 121.429 121.223 0.079 0.000 2.083 130 L HA -0.086 4.242 4.340 -0.019 0.000 0.209 130 L C 2.415 179.332 176.870 0.078 0.000 1.083 130 L CA 2.617 57.527 54.840 0.117 0.000 0.752 130 L CB -0.470 41.698 42.059 0.181 0.000 0.899 130 L HN 0.182 nan 8.230 nan 0.000 0.433 131 A N -0.510 122.339 122.820 0.048 0.000 1.902 131 A HA -0.132 4.176 4.320 -0.019 0.000 0.217 131 A C 2.454 180.047 177.584 0.014 0.000 1.181 131 A CA 1.888 53.943 52.037 0.030 0.000 0.623 131 A CB -1.165 17.847 19.000 0.019 0.000 0.818 131 A HN 0.569 nan 8.150 nan 0.000 0.443 132 A N -0.302 122.518 122.820 0.000 0.000 1.898 132 A HA -0.134 4.175 4.320 -0.019 0.000 0.216 132 A C 2.239 179.784 177.584 -0.066 0.000 1.181 132 A CA 1.454 53.475 52.037 -0.026 0.000 0.620 132 A CB -0.447 18.536 19.000 -0.027 0.000 0.819 132 A HN 0.556 nan 8.150 nan 0.000 0.442 133 R N -0.947 119.505 120.500 -0.079 0.000 2.083 133 R HA -0.160 4.169 4.340 -0.019 0.000 0.237 133 R C 2.281 178.447 176.300 -0.223 0.000 1.137 133 R CA 1.649 57.621 56.100 -0.214 0.000 0.951 133 R CB -0.884 29.342 30.300 -0.124 0.000 0.851 133 R HN 0.589 nan 8.270 nan 0.000 0.434 134 C N 0.248 119.557 119.300 0.015 0.000 2.413 134 C HA -0.099 4.350 4.460 -0.019 0.000 0.276 134 C C 2.972 178.006 174.990 0.072 0.000 1.248 134 C CA 0.790 59.884 59.018 0.126 0.000 1.742 134 C CB -1.026 26.789 27.740 0.124 0.000 2.017 134 C HN 0.620 nan 8.230 nan 0.000 0.481 135 A N -0.210 122.620 122.820 0.018 0.000 1.940 135 A HA -0.266 4.043 4.320 -0.019 0.000 0.219 135 A C 2.054 179.643 177.584 0.008 0.000 1.176 135 A CA 2.270 54.315 52.037 0.014 0.000 0.631 135 A CB -0.606 18.394 19.000 0.000 0.000 0.814 135 A HN 0.624 nan 8.150 nan 0.000 0.446 136 Q N -1.473 118.301 119.800 -0.043 0.000 2.049 136 Q HA -0.116 4.213 4.340 -0.019 0.000 0.198 136 Q C 1.740 177.768 176.000 0.047 0.000 0.971 136 Q CA 1.697 57.472 55.803 -0.046 0.000 0.833 136 Q CB -0.525 28.133 28.738 -0.134 0.000 0.896 136 Q HN 0.647 nan 8.270 nan 0.000 0.434 137 Y N 0.521 120.855 120.300 0.056 0.000 2.207 137 Y HA -0.159 4.380 4.550 -0.019 0.000 0.287 137 Y C 2.202 178.099 175.900 -0.005 0.000 1.156 137 Y CA 1.542 59.656 58.100 0.024 0.000 1.182 137 Y CB -0.608 37.862 38.460 0.016 0.000 0.979 137 Y HN 0.139 nan 8.280 nan 0.000 0.521 138 K N 0.853 121.348 120.400 0.159 0.000 2.057 138 K HA -0.177 4.131 4.320 -0.019 0.000 0.207 138 K C 2.131 178.767 176.600 0.061 0.000 1.049 138 K CA 1.659 57.998 56.287 0.086 0.000 0.931 138 K CB -0.241 32.301 32.500 0.069 0.000 0.714 138 K HN 0.145 nan 8.250 nan 0.000 0.440 139 K N 0.146 120.584 120.400 0.062 0.000 2.063 139 K HA -0.135 4.174 4.320 -0.019 0.000 0.208 139 K C 0.727 177.359 176.600 0.053 0.000 1.048 139 K CA 1.909 58.224 56.287 0.048 0.000 0.928 139 K CB -0.040 32.485 32.500 0.042 0.000 0.713 139 K HN 0.178 nan 8.250 nan 0.000 0.442 140 D N -1.185 119.263 120.400 0.079 0.000 2.349 140 D HA 0.064 4.692 4.640 -0.019 0.000 0.224 140 D C 0.755 177.053 176.300 -0.004 0.000 1.029 140 D CA 0.984 55.025 54.000 0.067 0.000 0.879 140 D CB 0.755 41.642 40.800 0.145 0.000 0.906 140 D HN 0.517 nan 8.370 nan 0.000 0.528 141 G N -0.340 108.460 108.800 0.001 0.000 2.168 141 G HA2 -0.242 3.706 3.960 -0.019 0.000 0.197 141 G HA3 -0.242 3.706 3.960 -0.019 0.000 0.197 141 G C 0.367 175.238 174.900 -0.048 0.000 0.997 141 G CA -0.163 44.921 45.100 -0.028 0.000 0.658 141 G HN 0.359 nan 8.290 nan 0.000 0.513 142 C N 0.823 120.095 119.300 -0.046 0.000 2.405 142 C HA 0.693 5.141 4.460 -0.019 0.000 0.365 142 C C 0.957 175.934 174.990 -0.022 0.000 1.233 142 C CA -0.148 58.814 59.018 -0.094 0.000 2.230 142 C CB 1.252 28.898 27.740 -0.156 0.000 2.443 142 C HN 0.444 nan 8.230 nan 0.000 0.556 143 D N -0.216 120.183 120.400 -0.001 0.000 2.502 143 D HA 0.178 4.806 4.640 -0.019 0.000 0.232 143 D C -0.235 176.186 176.300 0.202 0.000 1.137 143 D CA 0.458 54.519 54.000 0.102 0.000 0.827 143 D CB 0.616 41.494 40.800 0.130 0.000 1.141 143 D HN 0.602 nan 8.370 nan 0.000 0.517 144 F N 0.478 120.429 119.950 0.002 0.000 2.629 144 F HA 0.819 5.336 4.527 -0.017 0.000 0.316 144 F C -1.332 174.491 175.800 0.039 0.000 1.081 144 F CA -1.497 56.512 58.000 0.016 0.000 0.954 144 F CB 1.293 40.295 39.000 0.004 0.000 1.337 144 F HN -0.184 nan 8.300 nan 0.000 0.474 145 A N 1.753 124.692 122.820 0.199 0.000 2.479 145 A HA 0.787 5.096 4.320 -0.019 0.000 0.296 145 A C -1.618 176.164 177.584 0.330 0.000 1.121 145 A CA -0.967 51.165 52.037 0.157 0.000 0.743 145 A CB 2.083 21.248 19.000 0.274 0.000 1.323 145 A HN 0.900 nan 8.150 nan 0.000 0.415 146 K N 0.794 121.350 120.400 0.259 0.000 2.371 146 K HA 0.468 4.777 4.320 -0.019 0.000 0.251 146 K C -2.199 174.495 176.600 0.156 0.000 0.934 146 K CA -0.390 56.039 56.287 0.238 0.000 0.798 146 K CB 1.912 34.504 32.500 0.154 0.000 1.204 146 K HN 0.784 nan 8.250 nan 0.000 0.427 147 W N 5.912 127.072 121.300 -0.233 0.000 3.326 147 W HA 0.324 4.973 4.660 -0.018 0.000 0.333 147 W C -1.851 174.498 176.519 -0.283 0.000 1.108 147 W CA -0.571 56.487 57.345 -0.479 0.000 1.245 147 W CB 1.111 29.766 29.460 -1.341 0.000 1.331 147 W HN 0.700 nan 8.180 nan 0.000 0.464 148 R N 5.311 125.724 120.500 -0.145 0.000 2.338 148 R HA 0.643 4.972 4.340 -0.019 0.000 0.317 148 R C -1.122 175.149 176.300 -0.047 0.000 0.968 148 R CA -0.038 56.043 56.100 -0.032 0.000 0.849 148 R CB 0.909 31.187 30.300 -0.037 0.000 1.128 148 R HN 0.449 nan 8.270 nan 0.000 0.448 149 C N 3.707 123.054 119.300 0.078 0.000 2.391 149 C HA 0.592 5.041 4.460 -0.019 0.000 0.339 149 C C -0.386 174.618 174.990 0.024 0.000 1.205 149 C CA -0.584 58.471 59.018 0.061 0.000 1.937 149 C CB 1.487 29.294 27.740 0.111 0.000 2.341 149 C HN 0.555 nan 8.230 nan 0.000 0.516 150 V N 4.176 124.094 119.914 0.007 0.000 2.444 150 V HA 0.495 4.604 4.120 -0.019 0.000 0.294 150 V C -0.415 175.682 176.094 0.004 0.000 1.022 150 V CA -0.257 62.047 62.300 0.007 0.000 0.850 150 V CB 1.263 33.096 31.823 0.017 0.000 0.992 150 V HN 0.668 nan 8.190 nan 0.000 0.426 151 L N 4.293 125.518 121.223 0.003 0.000 2.334 151 L HA 0.658 4.987 4.340 -0.019 0.000 0.276 151 L C -0.213 176.659 176.870 0.003 0.000 1.014 151 L CA -0.600 54.241 54.840 0.001 0.000 0.815 151 L CB 2.059 44.115 42.059 -0.005 0.000 1.268 151 L HN 0.495 nan 8.230 nan 0.000 0.428 152 K N 2.659 123.066 120.400 0.010 0.000 2.292 152 K HA 0.589 4.897 4.320 -0.019 0.000 0.257 152 K C -1.042 175.550 176.600 -0.013 0.000 0.940 152 K CA -0.486 55.812 56.287 0.018 0.000 0.811 152 K CB 1.575 34.109 32.500 0.057 0.000 1.120 152 K HN 0.459 nan 8.250 nan 0.000 0.428 153 I N 3.320 123.858 120.570 -0.054 0.000 2.312 153 I HA 0.340 4.498 4.170 -0.019 0.000 0.291 153 I C 0.640 176.734 176.117 -0.037 0.000 1.031 153 I CA -0.050 61.173 61.300 -0.128 0.000 1.293 153 I CB 1.306 39.042 38.000 -0.439 0.000 1.403 153 I HN 0.734 nan 8.210 nan 0.000 0.484 154 G N 4.649 113.441 108.800 -0.013 0.000 2.870 154 G HA2 0.238 4.187 3.960 -0.019 0.000 0.299 154 G HA3 0.238 4.187 3.960 -0.019 0.000 0.299 154 G C 0.240 175.151 174.900 0.019 0.000 1.324 154 G CA -0.433 44.682 45.100 0.024 0.000 0.808 154 G HN 0.407 nan 8.290 nan 0.000 0.535 155 K N -0.352 120.063 120.400 0.026 0.000 2.020 155 K HA -0.106 4.203 4.320 -0.019 0.000 0.212 155 K C 1.061 177.672 176.600 0.018 0.000 1.050 155 K CA 1.660 57.961 56.287 0.022 0.000 0.929 155 K CB -0.100 32.412 32.500 0.021 0.000 0.714 155 K HN 0.434 nan 8.250 nan 0.000 0.443 156 N N 0.245 118.956 118.700 0.019 0.000 2.177 156 N HA -0.001 4.728 4.740 -0.019 0.000 0.218 156 N C -0.219 175.305 175.510 0.022 0.000 1.182 156 N CA 0.142 53.203 53.050 0.020 0.000 0.882 156 N CB 1.231 39.730 38.487 0.021 0.000 1.052 156 N HN 0.268 nan 8.380 nan 0.000 0.519 157 T N -1.428 113.136 114.554 0.017 0.000 2.912 157 T HA 0.556 4.894 4.350 -0.019 0.000 0.288 157 T C -3.132 171.566 174.700 -0.005 0.000 1.030 157 T CA -2.203 59.907 62.100 0.016 0.000 1.020 157 T CB 2.628 71.511 68.868 0.025 0.000 1.056 157 T HN -0.243 nan 8.240 nan 0.000 0.480 158 P HA 0.254 nan 4.420 nan 0.000 0.276 158 P C 0.068 177.385 177.300 0.027 0.000 1.230 158 P CA -0.328 62.777 63.100 0.009 0.000 0.776 158 P CB 0.592 32.292 31.700 -0.000 0.000 0.888 159 S N 2.519 118.239 115.700 0.033 0.000 2.645 159 S HA 0.121 4.579 4.470 -0.019 0.000 0.266 159 S C 1.014 175.663 174.600 0.081 0.000 1.258 159 S CA -0.287 57.952 58.200 0.064 0.000 0.990 159 S CB 0.090 63.325 63.200 0.059 0.000 0.967 159 S HN 0.457 nan 8.310 nan 0.000 0.556 160 Y N 0.710 121.014 120.300 0.006 0.000 2.207 160 Y HA -0.193 4.345 4.550 -0.020 0.000 0.287 160 Y C 2.745 178.651 175.900 0.010 0.000 1.156 160 Y CA 2.339 60.444 58.100 0.008 0.000 1.182 160 Y CB -0.537 37.928 38.460 0.007 0.000 0.979 160 Y HN 0.905 nan 8.280 nan 0.000 0.521 161 Q N -0.633 119.128 119.800 -0.065 0.000 2.030 161 Q HA -0.260 4.068 4.340 -0.019 0.000 0.204 161 Q C 2.589 178.503 176.000 -0.144 0.000 0.986 161 Q CA 2.363 58.092 55.803 -0.123 0.000 0.843 161 Q CB -0.537 28.197 28.738 -0.005 0.000 0.904 161 Q HN 0.498 nan 8.270 nan 0.000 0.420 162 S N -0.253 115.401 115.700 -0.077 0.000 2.368 162 S HA -0.137 4.321 4.470 -0.019 0.000 0.225 162 S C 1.921 176.471 174.600 -0.084 0.000 1.030 162 S CA 1.267 59.433 58.200 -0.057 0.000 0.999 162 S CB -0.316 62.872 63.200 -0.020 0.000 0.844 162 S HN 0.451 nan 8.310 nan 0.000 0.459 163 I N 1.151 121.654 120.570 -0.112 0.000 2.202 163 I HA -0.140 4.019 4.170 -0.019 0.000 0.242 163 I C 2.393 178.411 176.117 -0.166 0.000 1.091 163 I CA 1.141 62.374 61.300 -0.111 0.000 1.368 163 I CB -0.445 37.515 38.000 -0.066 0.000 1.058 163 I HN 0.354 nan 8.210 nan 0.000 0.410 164 L N 1.146 122.179 121.223 -0.316 0.000 1.989 164 L HA -0.238 4.091 4.340 -0.019 0.000 0.211 164 L C 2.429 179.203 176.870 -0.160 0.000 1.071 164 L CA 2.154 56.812 54.840 -0.304 0.000 0.749 164 L CB -0.694 41.034 42.059 -0.552 0.000 0.890 164 L HN 0.211 nan 8.230 nan 0.000 0.431 165 E N 0.044 120.162 120.200 -0.137 0.000 2.047 165 E HA -0.213 4.126 4.350 -0.019 0.000 0.191 165 E C 2.004 178.579 176.600 -0.042 0.000 0.987 165 E CA 1.782 58.141 56.400 -0.069 0.000 0.799 165 E CB -0.500 29.172 29.700 -0.046 0.000 0.752 165 E HN 0.603 nan 8.360 nan 0.000 0.449 166 N N 0.173 118.848 118.700 -0.042 0.000 2.120 166 N HA -0.138 4.590 4.740 -0.019 0.000 0.188 166 N C 1.693 177.179 175.510 -0.040 0.000 1.024 166 N CA 1.471 54.513 53.050 -0.014 0.000 0.852 166 N CB -0.307 38.176 38.487 -0.007 0.000 1.003 166 N HN 0.310 nan 8.380 nan 0.000 0.424 167 A N 1.284 124.063 122.820 -0.068 0.000 1.902 167 A HA -0.170 4.139 4.320 -0.019 0.000 0.217 167 A C 2.121 179.647 177.584 -0.098 0.000 1.181 167 A CA 1.669 53.652 52.037 -0.091 0.000 0.623 167 A CB -0.780 18.168 19.000 -0.087 0.000 0.818 167 A HN 0.336 nan 8.150 nan 0.000 0.443 168 N N -0.616 118.041 118.700 -0.072 0.000 2.188 168 N HA -0.112 4.617 4.740 -0.019 0.000 0.184 168 N C 1.498 176.909 175.510 -0.164 0.000 1.018 168 N CA 1.407 54.416 53.050 -0.069 0.000 0.858 168 N CB -0.220 38.268 38.487 0.003 0.000 0.989 168 N HN 0.139 nan 8.380 nan 0.000 0.426 169 V N 0.362 120.209 119.914 -0.113 0.000 2.427 169 V HA -0.088 4.021 4.120 -0.019 0.000 0.248 169 V C 2.014 177.928 176.094 -0.300 0.000 1.051 169 V CA 1.172 63.390 62.300 -0.137 0.000 1.048 169 V CB -0.327 31.519 31.823 0.038 0.000 0.666 169 V HN 0.351 nan 8.190 nan 0.000 0.456 170 L N -0.091 120.991 121.223 -0.235 0.000 2.046 170 L HA -0.144 4.184 4.340 -0.019 0.000 0.208 170 L C 2.716 179.442 176.870 -0.240 0.000 1.077 170 L CA 1.687 56.380 54.840 -0.244 0.000 0.747 170 L CB -0.776 41.202 42.059 -0.135 0.000 0.896 170 L HN 0.411 nan 8.230 nan 0.000 0.432 171 A N -0.433 122.213 122.820 -0.291 0.000 1.933 171 A HA -0.164 4.145 4.320 -0.019 0.000 0.218 171 A C 2.387 179.682 177.584 -0.482 0.000 1.175 171 A CA 1.158 52.978 52.037 -0.361 0.000 0.628 171 A CB -0.341 18.451 19.000 -0.347 0.000 0.814 171 A HN 0.234 nan 8.150 nan 0.000 0.444 172 R N -1.385 118.795 120.500 -0.534 0.000 2.066 172 R HA -0.143 4.186 4.340 -0.019 0.000 0.232 172 R C 2.134 178.235 176.300 -0.332 0.000 1.131 172 R CA 1.768 57.609 56.100 -0.431 0.000 0.955 172 R CB -1.197 28.910 30.300 -0.321 0.000 0.851 172 R HN 0.774 nan 8.270 nan 0.000 0.432 173 Y N 1.240 121.202 120.300 -0.564 0.000 2.165 173 Y HA -0.211 4.328 4.550 -0.019 0.000 0.286 173 Y C 2.143 177.838 175.900 -0.342 0.000 1.155 173 Y CA 1.483 59.211 58.100 -0.621 0.000 1.164 173 Y CB -0.520 37.167 38.460 -1.288 0.000 0.978 173 Y HN 0.048 nan 8.280 nan 0.000 0.513 174 A N -0.491 121.878 122.820 -0.752 0.000 1.898 174 A HA -0.155 4.153 4.320 -0.019 0.000 0.216 174 A C 2.532 179.890 177.584 -0.377 0.000 1.181 174 A CA 1.783 53.411 52.037 -0.682 0.000 0.620 174 A CB -1.450 17.313 19.000 -0.395 0.000 0.819 174 A HN 0.550 nan 8.150 nan 0.000 0.442 175 S N -0.347 115.194 115.700 -0.264 0.000 2.356 175 S HA -0.138 4.320 4.470 -0.019 0.000 0.223 175 S C 1.910 176.441 174.600 -0.115 0.000 1.032 175 S CA 1.537 59.658 58.200 -0.132 0.000 1.005 175 S CB -0.517 62.623 63.200 -0.100 0.000 0.867 175 S HN 0.477 nan 8.310 nan 0.000 0.449 176 I N 0.865 121.344 120.570 -0.151 0.000 2.179 176 I HA -0.219 3.940 4.170 -0.019 0.000 0.242 176 I C 2.586 178.655 176.117 -0.079 0.000 1.088 176 I CA 0.973 62.222 61.300 -0.085 0.000 1.357 176 I CB -0.514 37.451 38.000 -0.059 0.000 1.051 176 I HN 0.418 nan 8.210 nan 0.000 0.409 177 C N 0.323 119.525 119.300 -0.164 0.000 2.413 177 C HA -0.197 4.252 4.460 -0.019 0.000 0.276 177 C C 2.852 177.809 174.990 -0.056 0.000 1.236 177 C CA 0.931 59.879 59.018 -0.116 0.000 1.735 177 C CB -1.163 26.437 27.740 -0.234 0.000 2.031 177 C HN 0.520 nan 8.230 nan 0.000 0.474 178 Q N 0.952 120.711 119.800 -0.069 0.000 2.135 178 Q HA -0.181 4.148 4.340 -0.019 0.000 0.204 178 Q C 2.380 178.385 176.000 0.009 0.000 0.981 178 Q CA 2.014 57.813 55.803 -0.006 0.000 0.856 178 Q CB -0.386 28.367 28.738 0.025 0.000 0.902 178 Q HN 0.877 nan 8.270 nan 0.000 0.425 179 S N 0.427 116.127 115.700 0.000 0.000 2.442 179 S HA -0.126 4.332 4.470 -0.019 0.000 0.236 179 S C 1.470 176.077 174.600 0.013 0.000 1.007 179 S CA 0.813 59.019 58.200 0.011 0.000 0.965 179 S CB 0.072 63.278 63.200 0.009 0.000 0.773 179 S HN 0.239 nan 8.310 nan 0.000 0.504 180 Q N 0.628 120.437 119.800 0.014 0.000 2.189 180 Q HA 0.347 4.676 4.340 -0.019 0.000 0.221 180 Q C -0.238 175.781 176.000 0.032 0.000 0.848 180 Q CA -0.111 55.707 55.803 0.024 0.000 1.007 180 Q CB -0.030 28.728 28.738 0.033 0.000 1.116 180 Q HN 0.665 nan 8.270 nan 0.000 0.481 181 R N 0.337 120.855 120.500 0.029 0.000 3.651 181 R HA -0.138 4.190 4.340 -0.019 0.000 0.292 181 R C -0.363 175.967 176.300 0.050 0.000 1.161 181 R CA 0.501 56.623 56.100 0.037 0.000 0.787 181 R CB -1.612 28.708 30.300 0.032 0.000 1.249 181 R HN 0.165 nan 8.270 nan 0.000 0.476 182 I N 0.779 121.379 120.570 0.050 0.000 2.436 182 I HA 0.243 4.402 4.170 -0.019 0.000 0.289 182 I C 0.778 176.931 176.117 0.060 0.000 1.010 182 I CA -0.935 60.405 61.300 0.067 0.000 1.098 182 I CB 1.933 39.976 38.000 0.071 0.000 1.266 182 I HN -0.217 nan 8.210 nan 0.000 0.434 183 V N 8.678 128.655 119.914 0.106 0.000 2.470 183 V HA 0.173 4.281 4.120 -0.019 0.000 0.276 183 V C -1.934 174.224 176.094 0.106 0.000 1.040 183 V CA -1.177 61.178 62.300 0.091 0.000 1.008 183 V CB 0.903 32.784 31.823 0.096 0.000 0.990 183 V HN 0.553 nan 8.190 nan 0.000 0.477 184 P HA 0.347 nan 4.420 nan 0.000 0.286 184 P C -0.580 176.789 177.300 0.113 0.000 1.269 184 P CA -0.245 62.840 63.100 -0.026 0.000 0.787 184 P CB 0.991 32.436 31.700 -0.425 0.000 0.920 185 I N 3.541 124.273 120.570 0.269 0.000 2.312 185 I HA 0.150 4.308 4.170 -0.019 0.000 0.291 185 I C 0.345 176.627 176.117 0.275 0.000 1.031 185 I CA -0.907 60.517 61.300 0.206 0.000 1.293 185 I CB 1.240 39.362 38.000 0.202 0.000 1.403 185 I HN 0.010 nan 8.210 nan 0.000 0.484 186 V N 6.674 126.684 119.914 0.160 0.000 2.408 186 V HA 0.145 4.253 4.120 -0.019 0.000 0.267 186 V C 0.362 176.498 176.094 0.070 0.000 1.047 186 V CA -0.254 62.126 62.300 0.132 0.000 0.937 186 V CB 0.909 32.736 31.823 0.007 0.000 0.999 186 V HN 0.732 nan 8.190 nan 0.000 0.472 187 E N 7.825 128.079 120.200 0.089 0.000 2.437 187 E HA 0.363 4.702 4.350 -0.019 0.000 0.238 187 E C -2.689 173.946 176.600 0.058 0.000 0.969 187 E CA -1.880 54.560 56.400 0.067 0.000 0.759 187 E CB 1.880 31.634 29.700 0.090 0.000 1.283 187 E HN 0.462 nan 8.360 nan 0.000 0.416 188 P HA 0.191 nan 4.420 nan 0.000 0.238 188 P C -0.907 176.406 177.300 0.021 0.000 1.758 188 P CA -0.320 62.790 63.100 0.016 0.000 1.142 188 P CB 0.315 32.005 31.700 -0.017 0.000 1.722 189 E N 2.812 123.029 120.200 0.029 0.000 2.180 189 E HA 0.211 4.549 4.350 -0.019 0.000 0.283 189 E C -0.678 175.929 176.600 0.011 0.000 1.061 189 E CA -0.615 55.801 56.400 0.026 0.000 0.861 189 E CB 0.630 30.344 29.700 0.022 0.000 1.056 189 E HN 0.078 nan 8.360 nan 0.000 0.407 190 V N 6.948 126.872 119.914 0.017 0.000 2.408 190 V HA 0.115 4.223 4.120 -0.019 0.000 0.267 190 V C 0.542 176.640 176.094 0.006 0.000 1.047 190 V CA -0.402 61.900 62.300 0.004 0.000 0.937 190 V CB 0.525 32.350 31.823 0.004 0.000 0.999 190 V HN 0.693 nan 8.190 nan 0.000 0.472 191 L N 8.346 129.565 121.223 -0.006 0.000 2.456 191 L HA 0.190 4.518 4.340 -0.019 0.000 0.272 191 L C -0.679 176.239 176.870 0.079 0.000 1.189 191 L CA -1.065 53.771 54.840 -0.007 0.000 0.846 191 L CB 0.680 42.731 42.059 -0.013 0.000 1.111 191 L HN 0.469 nan 8.230 nan 0.000 0.475 192 P HA -0.043 nan 4.420 nan 0.000 0.225 192 P C -0.227 177.164 177.300 0.151 0.000 1.156 192 P CA 0.202 63.382 63.100 0.133 0.000 0.787 192 P CB -0.009 31.730 31.700 0.063 0.000 0.802 193 D N 0.898 121.433 120.400 0.224 0.000 2.571 193 D HA 0.322 4.951 4.640 -0.019 0.000 0.231 193 D C 1.351 177.778 176.300 0.212 0.000 1.133 193 D CA 1.889 56.028 54.000 0.232 0.000 0.862 193 D CB -0.241 40.730 40.800 0.286 0.000 1.179 193 D HN 0.336 nan 8.370 nan 0.000 0.474 194 G N 1.833 110.689 108.800 0.093 0.000 2.384 194 G HA2 0.086 4.035 3.960 -0.019 0.000 0.668 194 G HA3 0.086 4.035 3.960 -0.019 0.000 0.668 194 G C -0.778 174.048 174.900 -0.123 0.000 1.280 194 G CA -0.194 44.957 45.100 0.086 0.000 0.992 194 G HN 0.607 nan 8.290 nan 0.000 0.512 195 D N -0.896 119.456 120.400 -0.081 0.000 2.593 195 D HA 0.128 4.757 4.640 -0.019 0.000 0.241 195 D C 0.819 177.034 176.300 -0.142 0.000 1.257 195 D CA 0.050 53.958 54.000 -0.152 0.000 0.828 195 D CB -0.751 40.009 40.800 -0.068 0.000 1.049 195 D HN 0.856 nan 8.370 nan 0.000 0.490 196 H N -0.076 118.983 119.070 -0.017 0.000 2.679 196 H HA 0.355 4.900 4.556 -0.019 0.000 0.369 196 H C -0.098 175.221 175.328 -0.015 0.000 1.178 196 H CA -0.205 55.837 56.048 -0.010 0.000 1.419 196 H CB 0.632 30.393 29.762 -0.002 0.000 1.458 196 H HN 0.084 nan 8.280 nan 0.000 0.605 197 D N 0.634 121.087 120.400 0.088 0.000 2.466 197 D HA 0.021 4.649 4.640 -0.019 0.000 0.262 197 D C 1.275 177.629 176.300 0.091 0.000 1.177 197 D CA -0.909 53.112 54.000 0.034 0.000 1.035 197 D CB 0.970 41.785 40.800 0.024 0.000 1.105 197 D HN 0.431 nan 8.370 nan 0.000 0.551 198 L N 0.039 121.291 121.223 0.048 0.000 2.083 198 L HA -0.093 4.236 4.340 -0.019 0.000 0.209 198 L C 1.621 178.527 176.870 0.060 0.000 1.083 198 L CA 2.073 56.946 54.840 0.054 0.000 0.752 198 L CB -0.879 41.195 42.059 0.026 0.000 0.899 198 L HN 0.652 nan 8.230 nan 0.000 0.433 199 D N -0.890 119.540 120.400 0.050 0.000 2.104 199 D HA -0.293 4.335 4.640 -0.019 0.000 0.194 199 D C 2.344 178.673 176.300 0.048 0.000 0.994 199 D CA 1.564 55.590 54.000 0.043 0.000 0.830 199 D CB -0.035 40.786 40.800 0.034 0.000 0.959 199 D HN 0.249 nan 8.370 nan 0.000 0.452 200 R N 0.092 120.630 120.500 0.062 0.000 2.073 200 R HA -0.011 4.317 4.340 -0.019 0.000 0.234 200 R C 2.134 178.449 176.300 0.026 0.000 1.134 200 R CA 1.700 57.827 56.100 0.046 0.000 0.952 200 R CB -0.657 29.683 30.300 0.066 0.000 0.850 200 R HN 0.181 nan 8.270 nan 0.000 0.433 201 A N 0.302 123.167 122.820 0.075 0.000 1.940 201 A HA -0.247 4.061 4.320 -0.019 0.000 0.219 201 A C 2.143 179.751 177.584 0.040 0.000 1.176 201 A CA 1.698 53.766 52.037 0.051 0.000 0.631 201 A CB -0.656 18.434 19.000 0.149 0.000 0.814 201 A HN 0.632 nan 8.150 nan 0.000 0.446 202 Q N -0.375 119.454 119.800 0.048 0.000 2.083 202 Q HA -0.160 4.168 4.340 -0.019 0.000 0.198 202 Q C 1.982 178.005 176.000 0.039 0.000 0.969 202 Q CA 1.697 57.529 55.803 0.047 0.000 0.838 202 Q CB -0.102 28.665 28.738 0.048 0.000 0.900 202 Q HN 0.672 nan 8.270 nan 0.000 0.436 203 K N -0.467 119.952 120.400 0.032 0.000 2.057 203 K HA -0.106 4.202 4.320 -0.019 0.000 0.207 203 K C 2.059 178.673 176.600 0.023 0.000 1.049 203 K CA 1.424 57.728 56.287 0.029 0.000 0.931 203 K CB -0.013 32.501 32.500 0.025 0.000 0.714 203 K HN 0.063 nan 8.250 nan 0.000 0.440 204 V N 1.227 121.145 119.914 0.007 0.000 2.295 204 V HA -0.267 3.842 4.120 -0.019 0.000 0.246 204 V C 2.118 178.218 176.094 0.011 0.000 1.049 204 V CA 2.169 64.467 62.300 -0.004 0.000 1.024 204 V CB -0.663 31.134 31.823 -0.045 0.000 0.648 204 V HN 0.409 nan 8.190 nan 0.000 0.447 205 T N -0.492 114.075 114.554 0.021 0.000 2.746 205 T HA -0.201 4.138 4.350 -0.019 0.000 0.267 205 T C 1.816 176.544 174.700 0.046 0.000 1.039 205 T CA 1.688 63.809 62.100 0.036 0.000 1.142 205 T CB -0.233 68.666 68.868 0.051 0.000 0.866 205 T HN 0.591 nan 8.240 nan 0.000 0.444 206 E N 0.437 120.666 120.200 0.049 0.000 2.106 206 E HA -0.087 4.251 4.350 -0.019 0.000 0.192 206 E C 2.420 179.055 176.600 0.057 0.000 0.984 206 E CA 1.304 57.739 56.400 0.058 0.000 0.806 206 E CB -0.132 29.602 29.700 0.056 0.000 0.750 206 E HN 0.400 nan 8.360 nan 0.000 0.458 207 T N 0.589 115.171 114.554 0.047 0.000 2.737 207 T HA -0.117 4.221 4.350 -0.019 0.000 0.265 207 T C 2.110 176.837 174.700 0.046 0.000 1.038 207 T CA 0.990 63.120 62.100 0.050 0.000 1.144 207 T CB -0.228 68.668 68.868 0.046 0.000 0.866 207 T HN -0.030 nan 8.240 nan 0.000 0.434 208 V N 1.765 121.699 119.914 0.033 0.000 2.255 208 V HA -0.140 3.969 4.120 -0.019 0.000 0.247 208 V C 2.538 178.643 176.094 0.018 0.000 1.051 208 V CA 1.595 63.905 62.300 0.016 0.000 1.018 208 V CB -0.730 31.098 31.823 0.007 0.000 0.641 208 V HN 0.435 nan 8.190 nan 0.000 0.445 209 L N -0.088 121.163 121.223 0.046 0.000 2.083 209 L HA -0.146 4.183 4.340 -0.019 0.000 0.209 209 L C 2.739 179.695 176.870 0.142 0.000 1.083 209 L CA 1.400 56.293 54.840 0.088 0.000 0.752 209 L CB -0.865 41.272 42.059 0.129 0.000 0.899 209 L HN 0.381 nan 8.230 nan 0.000 0.433 210 A N 0.324 123.214 122.820 0.117 0.000 1.908 210 A HA -0.209 4.099 4.320 -0.019 0.000 0.218 210 A C 2.555 180.194 177.584 0.093 0.000 1.181 210 A CA 1.901 54.012 52.037 0.124 0.000 0.627 210 A CB -0.669 18.386 19.000 0.092 0.000 0.818 210 A HN 0.407 nan 8.150 nan 0.000 0.445 211 A N -0.690 122.160 122.820 0.049 0.000 1.898 211 A HA 0.024 4.332 4.320 -0.019 0.000 0.216 211 A C 2.236 179.796 177.584 -0.040 0.000 1.181 211 A CA 1.699 53.744 52.037 0.013 0.000 0.620 211 A CB -0.963 18.036 19.000 -0.002 0.000 0.819 211 A HN 0.387 nan 8.150 nan 0.000 0.442 212 V N -1.371 118.486 119.914 -0.095 0.000 2.287 212 V HA -0.307 3.802 4.120 -0.019 0.000 0.248 212 V C 2.395 178.265 176.094 -0.374 0.000 1.053 212 V CA 2.196 64.342 62.300 -0.258 0.000 1.027 212 V CB -1.002 30.611 31.823 -0.350 0.000 0.646 212 V HN 0.675 nan 8.190 nan 0.000 0.447 213 Y N 0.086 120.383 120.300 -0.006 0.000 2.314 213 Y HA -0.115 4.426 4.550 -0.015 0.000 0.293 213 Y C 2.387 178.287 175.900 0.001 0.000 1.129 213 Y CA 1.534 59.632 58.100 -0.003 0.000 1.201 213 Y CB -0.368 38.096 38.460 0.005 0.000 0.999 213 Y HN 0.163 nan 8.280 nan 0.000 0.541 214 K N 0.863 121.313 120.400 0.083 0.000 2.057 214 K HA -0.092 4.217 4.320 -0.019 0.000 0.206 214 K C 2.150 178.753 176.600 0.006 0.000 1.050 214 K CA 1.413 57.729 56.287 0.048 0.000 0.935 214 K CB -0.611 31.915 32.500 0.043 0.000 0.715 214 K HN 0.159 nan 8.250 nan 0.000 0.439 215 A N 0.726 123.539 122.820 -0.012 0.000 1.902 215 A HA -0.078 4.230 4.320 -0.019 0.000 0.217 215 A C 2.225 179.832 177.584 0.038 0.000 1.181 215 A CA 1.535 53.584 52.037 0.019 0.000 0.623 215 A CB -0.696 18.302 19.000 -0.003 0.000 0.818 215 A HN 0.321 nan 8.150 nan 0.000 0.443 216 L N -0.610 120.591 121.223 -0.037 0.000 2.083 216 L HA -0.172 4.157 4.340 -0.019 0.000 0.209 216 L C 2.919 179.788 176.870 -0.002 0.000 1.083 216 L CA 1.487 56.312 54.840 -0.025 0.000 0.752 216 L CB -0.465 41.568 42.059 -0.044 0.000 0.899 216 L HN 0.530 nan 8.230 nan 0.000 0.433 217 S N -0.128 115.573 115.700 0.001 0.000 2.355 217 S HA -0.204 4.255 4.470 -0.019 0.000 0.222 217 S C 1.629 176.090 174.600 -0.231 0.000 1.031 217 S CA 1.593 59.767 58.200 -0.044 0.000 0.993 217 S CB -0.178 63.027 63.200 0.008 0.000 0.859 217 S HN 0.391 nan 8.310 nan 0.000 0.453 218 D N 0.531 120.791 120.400 -0.234 0.000 2.158 218 D HA -0.093 4.536 4.640 -0.019 0.000 0.197 218 D C 1.291 177.130 176.300 -0.768 0.000 0.995 218 D CA 1.170 54.914 54.000 -0.426 0.000 0.846 218 D CB -0.398 40.208 40.800 -0.324 0.000 0.941 218 D HN 0.618 nan 8.370 nan 0.000 0.456 219 H N -0.394 118.392 119.070 -0.472 0.000 2.517 219 H HA 0.066 4.610 4.556 -0.020 0.000 0.282 219 H C -0.005 175.086 175.328 -0.395 0.000 1.023 219 H CA 0.058 55.843 56.048 -0.438 0.000 1.169 219 H CB 0.154 29.786 29.762 -0.217 0.000 1.454 219 H HN 0.286 nan 8.280 nan 0.000 0.556 220 H N -1.008 117.971 119.070 -0.152 0.000 2.770 220 H HA -0.128 4.416 4.556 -0.020 0.000 0.309 220 H C 0.087 175.435 175.328 0.033 0.000 1.206 220 H CA 0.372 56.301 56.048 -0.200 0.000 1.147 220 H CB -2.459 27.090 29.762 -0.355 0.000 1.422 220 H HN 0.089 nan 8.280 nan 0.000 0.420 221 V N 0.876 120.860 119.914 0.116 0.000 2.614 221 V HA -0.038 4.071 4.120 -0.019 0.000 0.291 221 V C 0.816 177.039 176.094 0.215 0.000 1.049 221 V CA -0.254 62.123 62.300 0.129 0.000 1.038 221 V CB 0.680 32.523 31.823 0.033 0.000 0.980 221 V HN 0.381 nan 8.190 nan 0.000 0.481 222 Y N 5.141 125.496 120.300 0.092 0.000 2.585 222 Y HA 0.293 4.831 4.550 -0.020 0.000 0.354 222 Y C 0.947 176.884 175.900 0.063 0.000 1.024 222 Y CA -0.436 57.719 58.100 0.092 0.000 1.321 222 Y CB 0.217 38.726 38.460 0.081 0.000 1.151 222 Y HN 0.621 nan 8.280 nan 0.000 0.525 223 L N 3.277 124.386 121.223 -0.190 0.000 2.079 223 L HA -0.206 4.123 4.340 -0.019 0.000 0.210 223 L C 1.607 178.289 176.870 -0.314 0.000 1.081 223 L CA 1.437 56.181 54.840 -0.160 0.000 0.752 223 L CB -0.168 41.856 42.059 -0.058 0.000 0.896 223 L HN 0.535 nan 8.230 nan 0.000 0.433 224 E N 0.213 120.015 120.200 -0.663 0.000 2.268 224 E HA -0.108 4.231 4.350 -0.019 0.000 0.195 224 E C 1.761 178.139 176.600 -0.370 0.000 0.995 224 E CA 0.986 57.066 56.400 -0.533 0.000 0.836 224 E CB -0.274 29.043 29.700 -0.638 0.000 0.763 224 E HN 0.407 nan 8.360 nan 0.000 0.491 225 G N 0.607 109.163 108.800 -0.407 0.000 3.518 225 G HA2 0.130 4.079 3.960 -0.019 0.000 0.273 225 G HA3 0.130 4.079 3.960 -0.019 0.000 0.273 225 G C 0.021 174.909 174.900 -0.020 0.000 1.199 225 G CA 0.293 45.378 45.100 -0.026 0.000 0.899 225 G HN 0.238 nan 8.290 nan 0.000 0.533 226 T N -2.197 112.318 114.554 -0.064 0.000 2.887 226 T HA 0.778 5.116 4.350 -0.019 0.000 0.292 226 T C -0.743 173.931 174.700 -0.043 0.000 1.087 226 T CA -0.839 61.242 62.100 -0.033 0.000 1.009 226 T CB 2.240 71.099 68.868 -0.014 0.000 1.203 226 T HN -0.042 nan 8.240 nan 0.000 0.518 227 L N 0.641 121.843 121.223 -0.036 0.000 2.350 227 L HA 0.761 5.089 4.340 -0.019 0.000 0.260 227 L C -1.334 175.508 176.870 -0.047 0.000 1.015 227 L CA -1.334 53.465 54.840 -0.068 0.000 0.821 227 L CB 2.184 44.178 42.059 -0.110 0.000 1.370 227 L HN 0.636 nan 8.230 nan 0.000 0.416 228 L N 1.981 123.143 121.223 -0.103 0.000 2.346 228 L HA 0.492 4.820 4.340 -0.019 0.000 0.276 228 L C -0.598 176.170 176.870 -0.170 0.000 1.006 228 L CA -0.117 54.659 54.840 -0.107 0.000 0.817 228 L CB 1.444 43.434 42.059 -0.115 0.000 1.272 228 L HN 0.550 nan 8.230 nan 0.000 0.421 229 K N 6.875 127.215 120.400 -0.100 0.000 2.562 229 K HA 0.530 4.838 4.320 -0.019 0.000 0.206 229 K C -2.786 173.788 176.600 -0.042 0.000 1.033 229 K CA -1.538 54.701 56.287 -0.081 0.000 1.029 229 K CB 0.992 33.498 32.500 0.009 0.000 1.393 229 K HN 0.398 nan 8.250 nan 0.000 0.539 230 P HA 0.174 nan 4.420 nan 0.000 0.287 230 P C -1.119 176.273 177.300 0.153 0.000 1.292 230 P CA -0.707 62.396 63.100 0.004 0.000 0.879 230 P CB 0.951 32.618 31.700 -0.055 0.000 1.214 231 N N 1.293 120.089 118.700 0.160 0.000 2.482 231 N HA 0.102 4.831 4.740 -0.019 0.000 0.260 231 N C 0.142 175.827 175.510 0.292 0.000 1.236 231 N CA -0.098 53.072 53.050 0.200 0.000 0.938 231 N CB 0.249 38.804 38.487 0.113 0.000 1.128 231 N HN 0.400 nan 8.380 nan 0.000 0.448 232 M N 0.518 120.251 119.600 0.223 0.000 2.228 232 M HA 0.130 4.598 4.480 -0.019 0.000 0.326 232 M C -0.106 176.237 176.300 0.072 0.000 1.122 232 M CA -0.718 54.627 55.300 0.076 0.000 1.161 232 M CB 1.033 33.545 32.600 -0.146 0.000 1.437 232 M HN 0.214 nan 8.290 nan 0.000 0.465 233 V N 1.945 121.893 119.914 0.056 0.000 2.405 233 V HA 0.287 4.396 4.120 -0.019 0.000 0.264 233 V C 0.362 176.475 176.094 0.032 0.000 1.048 233 V CA -0.178 62.156 62.300 0.056 0.000 0.966 233 V CB -0.064 31.796 31.823 0.062 0.000 1.015 233 V HN 0.985 nan 8.190 nan 0.000 0.477 234 T N 2.482 117.061 114.554 0.042 0.000 2.896 234 T HA 0.828 5.167 4.350 -0.019 0.000 0.297 234 T C -0.128 174.597 174.700 0.041 0.000 1.108 234 T CA -0.251 61.860 62.100 0.018 0.000 1.004 234 T CB 1.948 70.809 68.868 -0.012 0.000 1.159 234 T HN 0.875 nan 8.240 nan 0.000 0.499 235 A N 1.039 123.851 122.820 -0.013 0.000 2.386 235 A HA 0.676 4.984 4.320 -0.019 0.000 0.246 235 A C 1.092 178.534 177.584 -0.238 0.000 1.089 235 A CA -0.048 51.942 52.037 -0.079 0.000 0.790 235 A CB -0.774 18.169 19.000 -0.095 0.000 1.042 235 A HN 1.471 nan 8.150 nan 0.000 0.497 236 G N -1.243 107.162 108.800 -0.659 0.000 2.614 236 G HA2 0.302 4.251 3.960 -0.019 0.000 0.239 236 G HA3 0.302 4.251 3.960 -0.019 0.000 0.239 236 G C 0.573 175.233 174.900 -0.401 0.000 1.240 236 G CA 0.322 44.949 45.100 -0.787 0.000 0.842 236 G HN 0.834 nan 8.290 nan 0.000 0.584 237 Q N -0.100 119.471 119.800 -0.382 0.000 2.197 237 Q HA -0.088 4.240 4.340 -0.019 0.000 0.207 237 Q C 1.500 177.285 176.000 -0.359 0.000 0.984 237 Q CA 1.560 57.078 55.803 -0.477 0.000 0.869 237 Q CB -0.070 28.106 28.738 -0.936 0.000 0.906 237 Q HN 0.506 nan 8.270 nan 0.000 0.426 241 K N 1.160 121.509 120.400 -0.085 0.000 2.489 241 K HA 0.145 4.453 4.320 -0.019 0.000 0.278 241 K C -0.130 176.427 176.600 -0.071 0.000 1.000 241 K CA 0.236 56.483 56.287 -0.066 0.000 1.012 241 K CB 0.303 32.775 32.500 -0.047 0.000 0.903 241 K HN 0.541 nan 8.250 nan 0.000 0.485 242 K N 2.980 123.341 120.400 -0.065 0.000 2.319 242 K HA 0.014 4.322 4.320 -0.019 0.000 0.265 242 K C -0.272 176.302 176.600 -0.044 0.000 1.000 242 K CA 0.065 56.316 56.287 -0.061 0.000 0.943 242 K CB 0.483 32.951 32.500 -0.054 0.000 0.950 242 K HN 0.610 nan 8.250 nan 0.000 0.485 243 N N -0.308 118.368 118.700 -0.040 0.000 2.485 243 N HA 0.172 4.900 4.740 -0.019 0.000 0.280 243 N C -0.662 174.835 175.510 -0.023 0.000 1.205 243 N CA -0.569 52.464 53.050 -0.027 0.000 0.959 243 N CB 1.149 39.623 38.487 -0.022 0.000 1.206 243 N HN 0.536 nan 8.380 nan 0.000 0.545 244 T N -2.260 112.285 114.554 -0.015 0.000 2.868 244 T HA 0.234 4.572 4.350 -0.019 0.000 0.292 244 T C -1.875 172.818 174.700 -0.010 0.000 1.028 244 T CA -1.389 60.705 62.100 -0.010 0.000 1.059 244 T CB 1.110 69.974 68.868 -0.005 0.000 0.991 244 T HN 0.207 nan 8.240 nan 0.000 0.531 245 P HA -0.070 nan 4.420 nan 0.000 0.216 245 P C 1.199 178.496 177.300 -0.004 0.000 1.150 245 P CA 1.042 64.138 63.100 -0.006 0.000 0.843 245 P CB 0.062 31.766 31.700 0.007 0.000 0.787 246 E N -0.365 119.836 120.200 0.002 0.000 2.106 246 E HA -0.147 4.191 4.350 -0.019 0.000 0.192 246 E C 1.948 178.552 176.600 0.006 0.000 0.984 246 E CA 1.047 57.451 56.400 0.006 0.000 0.806 246 E CB -0.670 29.035 29.700 0.009 0.000 0.750 246 E HN 0.407 nan 8.360 nan 0.000 0.458 247 E N 0.168 120.369 120.200 0.002 0.000 2.047 247 E HA -0.131 4.207 4.350 -0.019 0.000 0.191 247 E C 2.072 178.674 176.600 0.003 0.000 0.987 247 E CA 0.872 57.275 56.400 0.004 0.000 0.799 247 E CB -0.130 29.571 29.700 0.000 0.000 0.752 247 E HN 0.246 nan 8.360 nan 0.000 0.449 248 I N 1.213 121.779 120.570 -0.007 0.000 2.142 248 I HA -0.298 3.860 4.170 -0.019 0.000 0.240 248 I C 2.603 178.709 176.117 -0.019 0.000 1.078 248 I CA 1.056 62.346 61.300 -0.017 0.000 1.343 248 I CB -0.411 37.567 38.000 -0.036 0.000 1.046 248 I HN 0.095 nan 8.210 nan 0.000 0.405 249 A N 0.778 123.586 122.820 -0.019 0.000 1.883 249 A HA -0.247 4.061 4.320 -0.019 0.000 0.217 249 A C 2.269 179.867 177.584 0.023 0.000 1.186 249 A CA 1.832 53.863 52.037 -0.011 0.000 0.624 249 A CB -0.927 18.073 19.000 0.001 0.000 0.822 249 A HN 0.388 nan 8.150 nan 0.000 0.444 250 L N -0.257 120.982 121.223 0.027 0.000 1.994 250 L HA -0.074 4.255 4.340 -0.019 0.000 0.208 250 L C 2.735 179.635 176.870 0.050 0.000 1.071 250 L CA 2.372 57.236 54.840 0.040 0.000 0.745 250 L CB -0.964 41.114 42.059 0.032 0.000 0.892 250 L HN 0.361 nan 8.230 nan 0.000 0.431 251 A N -1.598 121.246 122.820 0.040 0.000 1.908 251 A HA -0.239 4.070 4.320 -0.019 0.000 0.218 251 A C 2.265 179.888 177.584 0.065 0.000 1.181 251 A CA 2.512 54.578 52.037 0.048 0.000 0.627 251 A CB -1.299 17.724 19.000 0.038 0.000 0.818 251 A HN 0.545 nan 8.150 nan 0.000 0.445 252 T N -0.498 114.093 114.554 0.061 0.000 2.708 252 T HA -0.108 4.230 4.350 -0.019 0.000 0.266 252 T C 1.868 176.655 174.700 0.144 0.000 1.037 252 T CA 1.608 63.764 62.100 0.093 0.000 1.146 252 T CB -0.447 68.441 68.868 0.033 0.000 0.865 252 T HN 0.149 nan 8.240 nan 0.000 0.435 253 V N 1.437 121.437 119.914 0.143 0.000 2.427 253 V HA -0.177 3.932 4.120 -0.019 0.000 0.248 253 V C 2.612 178.820 176.094 0.191 0.000 1.051 253 V CA 1.542 63.965 62.300 0.204 0.000 1.048 253 V CB -0.658 31.277 31.823 0.188 0.000 0.666 253 V HN 0.492 nan 8.190 nan 0.000 0.456 254 Q N -0.238 119.641 119.800 0.131 0.000 2.050 254 Q HA -0.175 4.153 4.340 -0.019 0.000 0.202 254 Q C 2.481 178.552 176.000 0.118 0.000 0.980 254 Q CA 1.813 57.683 55.803 0.111 0.000 0.840 254 Q CB -0.425 28.360 28.738 0.078 0.000 0.898 254 Q HN 0.665 nan 8.270 nan 0.000 0.424 255 A N 1.011 123.896 122.820 0.108 0.000 1.892 255 A HA -0.207 4.102 4.320 -0.019 0.000 0.218 255 A C 2.078 179.723 177.584 0.101 0.000 1.188 255 A CA 1.431 53.525 52.037 0.096 0.000 0.631 255 A CB -0.853 18.198 19.000 0.086 0.000 0.822 255 A HN 0.311 nan 8.150 nan 0.000 0.447 256 L N -1.546 119.742 121.223 0.108 0.000 2.056 256 L HA -0.158 4.170 4.340 -0.019 0.000 0.207 256 L C 2.807 179.841 176.870 0.274 0.000 1.078 256 L CA 1.499 56.370 54.840 0.051 0.000 0.749 256 L CB -0.577 41.366 42.059 -0.193 0.000 0.901 256 L HN 0.321 nan 8.230 nan 0.000 0.433 257 R N 0.195 120.919 120.500 0.375 0.000 2.127 257 R HA -0.141 4.187 4.340 -0.019 0.000 0.238 257 R C 2.330 178.741 176.300 0.186 0.000 1.134 257 R CA 1.326 57.619 56.100 0.321 0.000 0.975 257 R CB -0.180 30.233 30.300 0.189 0.000 0.865 257 R HN 0.327 nan 8.270 nan 0.000 0.447 258 R N -0.885 119.700 120.500 0.141 0.000 2.275 258 R HA -0.008 4.320 4.340 -0.019 0.000 0.199 258 R C 1.556 177.908 176.300 0.086 0.000 0.989 258 R CA 1.505 57.662 56.100 0.095 0.000 1.016 258 R CB 0.382 30.730 30.300 0.080 0.000 0.918 258 R HN 0.349 nan 8.270 nan 0.000 0.473 259 T N -5.016 109.593 114.554 0.092 0.000 3.098 259 T HA 0.170 4.508 4.350 -0.019 0.000 0.256 259 T C 0.366 175.048 174.700 -0.030 0.000 0.921 259 T CA -0.323 61.821 62.100 0.073 0.000 0.916 259 T CB 0.361 69.296 68.868 0.111 0.000 1.246 259 T HN -0.173 nan 8.240 nan 0.000 0.511 260 V N 4.539 124.410 119.914 -0.072 0.000 2.348 260 V HA 0.445 4.554 4.120 -0.019 0.000 0.270 260 V C -2.520 173.533 176.094 -0.069 0.000 1.037 260 V CA -2.089 59.997 62.300 -0.356 0.000 0.872 260 V CB 0.705 32.272 31.823 -0.425 0.000 1.002 260 V HN 0.253 nan 8.190 nan 0.000 0.464 261 P HA 0.073 nan 4.420 nan 0.000 0.266 261 P C 0.787 178.159 177.300 0.119 0.000 1.195 261 P CA 0.103 63.152 63.100 -0.085 0.000 0.768 261 P CB 0.808 32.408 31.700 -0.166 0.000 0.838 262 A N 3.622 126.467 122.820 0.042 0.000 2.024 262 A HA -0.164 4.144 4.320 -0.019 0.000 0.220 262 A C 2.108 179.698 177.584 0.010 0.000 1.164 262 A CA 1.971 53.971 52.037 -0.061 0.000 0.643 262 A CB -1.493 17.407 19.000 -0.167 0.000 0.806 262 A HN 0.565 nan 8.150 nan 0.000 0.451 263 A N -0.419 122.394 122.820 -0.011 0.000 2.024 263 A HA 0.138 4.447 4.320 -0.019 0.000 0.220 263 A C 1.125 178.689 177.584 -0.032 0.000 1.164 263 A CA 0.985 52.996 52.037 -0.043 0.000 0.643 263 A CB -0.855 18.102 19.000 -0.072 0.000 0.806 263 A HN 0.349 nan 8.150 nan 0.000 0.451 264 V N 1.156 121.086 119.914 0.027 0.000 2.540 264 V HA -0.009 4.100 4.120 -0.019 0.000 0.297 264 V C 1.669 177.806 176.094 0.071 0.000 1.024 264 V CA 0.884 63.193 62.300 0.016 0.000 1.105 264 V CB 0.606 32.403 31.823 -0.043 0.000 0.938 264 V HN 0.548 nan 8.190 nan 0.000 0.482 265 T N 3.691 118.240 114.554 -0.008 0.000 2.788 265 T HA 0.111 4.450 4.350 -0.019 0.000 0.268 265 T C 0.742 175.457 174.700 0.025 0.000 1.044 265 T CA 1.453 63.550 62.100 -0.004 0.000 1.139 265 T CB -0.022 68.815 68.868 -0.051 0.000 0.867 265 T HN 0.996 nan 8.240 nan 0.000 0.454 266 G N -0.618 108.169 108.800 -0.023 0.000 2.547 266 G HA2 0.493 4.442 3.960 -0.019 0.000 0.291 266 G HA3 0.493 4.442 3.960 -0.019 0.000 0.291 266 G C -2.073 172.715 174.900 -0.188 0.000 1.471 266 G CA -0.716 44.353 45.100 -0.053 0.000 0.798 266 G HN 0.063 nan 8.290 nan 0.000 0.504 267 V N 1.143 120.903 119.914 -0.258 0.000 2.378 267 V HA 0.634 4.743 4.120 -0.019 0.000 0.288 267 V C 0.191 176.032 176.094 -0.421 0.000 1.016 267 V CA -0.361 61.666 62.300 -0.454 0.000 0.840 267 V CB 1.405 32.808 31.823 -0.700 0.000 0.994 267 V HN 1.094 nan 8.190 nan 0.000 0.431 268 T N 1.897 116.226 114.554 -0.375 0.000 2.947 268 T HA 0.590 4.929 4.350 -0.019 0.000 0.337 268 T C -0.454 174.139 174.700 -0.180 0.000 1.139 268 T CA -0.388 61.558 62.100 -0.256 0.000 0.992 268 T CB -0.196 68.543 68.868 -0.214 0.000 1.043 268 T HN 0.136 nan 8.240 nan 0.000 0.498 269 F N 3.340 123.306 119.950 0.026 0.000 2.563 269 F HA 0.352 4.867 4.527 -0.020 0.000 0.363 269 F C 0.824 176.791 175.800 0.279 0.000 1.123 269 F CA -1.062 57.021 58.000 0.139 0.000 1.307 269 F CB 0.344 39.462 39.000 0.197 0.000 1.115 269 F HN 0.575 nan 8.300 nan 0.000 0.592 270 L N 0.474 121.961 121.223 0.439 0.000 2.399 270 L HA 0.525 4.853 4.340 -0.019 0.000 0.265 270 L C 0.795 177.857 176.870 0.320 0.000 1.089 270 L CA -0.185 54.880 54.840 0.375 0.000 0.802 270 L CB 0.973 43.165 42.059 0.222 0.000 1.180 270 L HN 0.584 nan 8.230 nan 0.000 0.454 271 S N -0.403 115.364 115.700 0.110 0.000 2.486 271 S HA 0.444 4.903 4.470 -0.019 0.000 0.220 271 S C 1.232 175.808 174.600 -0.041 0.000 1.011 271 S CA 0.100 58.208 58.200 -0.154 0.000 0.921 271 S CB -0.785 62.082 63.200 -0.555 0.000 0.785 271 S HN 1.668 nan 8.310 nan 0.000 0.517 272 G N 1.663 110.484 108.800 0.035 0.000 2.565 272 G HA2 -0.212 3.737 3.960 -0.019 0.000 0.295 272 G HA3 -0.212 3.737 3.960 -0.019 0.000 0.295 272 G C 0.724 175.681 174.900 0.096 0.000 1.165 272 G CA 0.099 45.237 45.100 0.063 0.000 0.977 272 G HN 1.355 nan 8.290 nan 0.000 0.546 273 G N 0.354 109.239 108.800 0.143 0.000 3.337 273 G HA2 0.465 4.413 3.960 -0.019 0.000 0.246 273 G HA3 0.465 4.413 3.960 -0.019 0.000 0.246 273 G C 0.602 175.553 174.900 0.086 0.000 1.131 273 G CA 0.810 46.045 45.100 0.225 0.000 0.773 273 G HN 0.750 nan 8.290 nan 0.000 0.544 274 Q N 1.324 121.123 119.800 -0.002 0.000 2.364 274 Q HA 0.332 4.661 4.340 -0.019 0.000 0.267 274 Q C 0.781 176.740 176.000 -0.068 0.000 0.999 274 Q CA -0.220 55.550 55.803 -0.056 0.000 0.886 274 Q CB 1.136 29.811 28.738 -0.105 0.000 1.243 274 Q HN 0.365 nan 8.270 nan 0.000 0.415 275 S N 1.371 117.038 115.700 -0.055 0.000 2.596 275 S HA -0.012 4.447 4.470 -0.019 0.000 0.260 275 S C 0.754 175.299 174.600 -0.093 0.000 1.336 275 S CA -0.368 57.801 58.200 -0.052 0.000 0.993 275 S CB 0.777 63.958 63.200 -0.030 0.000 0.923 275 S HN 0.692 nan 8.310 nan 0.000 0.567 276 E N 0.371 120.523 120.200 -0.079 0.000 2.085 276 E HA -0.212 4.126 4.350 -0.019 0.000 0.194 276 E C 1.892 178.428 176.600 -0.107 0.000 0.994 276 E CA 1.586 57.925 56.400 -0.101 0.000 0.801 276 E CB -0.158 29.505 29.700 -0.060 0.000 0.743 276 E HN 0.819 nan 8.360 nan 0.000 0.453 277 E N 1.256 121.417 120.200 -0.065 0.000 2.046 277 E HA -0.164 4.174 4.350 -0.019 0.000 0.190 277 E C 1.713 178.287 176.600 -0.044 0.000 0.982 277 E CA 1.277 57.653 56.400 -0.041 0.000 0.800 277 E CB 0.022 29.731 29.700 0.016 0.000 0.756 277 E HN 0.221 nan 8.360 nan 0.000 0.449 278 E N -0.018 120.155 120.200 -0.045 0.000 2.097 278 E HA -0.241 4.098 4.350 -0.019 0.000 0.196 278 E C 2.011 178.568 176.600 -0.072 0.000 1.000 278 E CA 1.112 57.484 56.400 -0.046 0.000 0.804 278 E CB -0.261 29.407 29.700 -0.053 0.000 0.740 278 E HN 0.380 nan 8.360 nan 0.000 0.454 279 A N 0.739 123.484 122.820 -0.127 0.000 1.933 279 A HA -0.191 4.118 4.320 -0.019 0.000 0.218 279 A C 2.343 179.909 177.584 -0.031 0.000 1.175 279 A CA 1.964 53.899 52.037 -0.171 0.000 0.628 279 A CB -0.734 17.987 19.000 -0.465 0.000 0.814 279 A HN 0.203 nan 8.150 nan 0.000 0.444 280 T N -0.618 113.878 114.554 -0.097 0.000 2.770 280 T HA -0.066 4.272 4.350 -0.019 0.000 0.263 280 T C 1.888 176.520 174.700 -0.114 0.000 1.039 280 T CA 1.375 63.360 62.100 -0.192 0.000 1.142 280 T CB -0.473 68.061 68.868 -0.557 0.000 0.868 280 T HN 0.131 nan 8.240 nan 0.000 0.435 281 V N 2.731 122.628 119.914 -0.028 0.000 2.332 281 V HA -0.198 3.911 4.120 -0.019 0.000 0.248 281 V C 2.479 178.600 176.094 0.045 0.000 1.055 281 V CA 1.546 63.905 62.300 0.098 0.000 1.038 281 V CB -0.687 31.203 31.823 0.112 0.000 0.651 281 V HN 0.424 nan 8.190 nan 0.000 0.450 282 N N 0.045 118.743 118.700 -0.003 0.000 2.084 282 N HA -0.140 4.589 4.740 -0.019 0.000 0.190 282 N C 1.679 177.157 175.510 -0.052 0.000 1.030 282 N CA 1.363 54.390 53.050 -0.039 0.000 0.849 282 N CB -0.620 37.823 38.487 -0.073 0.000 1.012 282 N HN 0.381 nan 8.380 nan 0.000 0.423 283 L N 0.777 121.986 121.223 -0.023 0.000 2.042 283 L HA -0.076 4.253 4.340 -0.019 0.000 0.210 283 L C 2.306 179.202 176.870 0.044 0.000 1.076 283 L CA 1.557 56.398 54.840 0.002 0.000 0.749 283 L CB -1.016 41.109 42.059 0.110 0.000 0.893 283 L HN 0.041 nan 8.230 nan 0.000 0.432 284 S N -1.060 114.679 115.700 0.065 0.000 2.368 284 S HA -0.131 4.328 4.470 -0.019 0.000 0.224 284 S C 2.118 176.763 174.600 0.075 0.000 1.029 284 S CA 1.094 59.355 58.200 0.101 0.000 0.988 284 S CB -0.409 62.893 63.200 0.171 0.000 0.838 284 S HN 0.673 nan 8.310 nan 0.000 0.462 285 A N 1.197 124.048 122.820 0.053 0.000 1.933 285 A HA -0.018 4.290 4.320 -0.019 0.000 0.218 285 A C 2.060 179.663 177.584 0.031 0.000 1.175 285 A CA 1.344 53.403 52.037 0.036 0.000 0.628 285 A CB -0.720 18.292 19.000 0.020 0.000 0.814 285 A HN 0.599 nan 8.150 nan 0.000 0.444 286 I N 0.114 120.692 120.570 0.014 0.000 2.286 286 I HA -0.241 3.918 4.170 -0.019 0.000 0.248 286 I C 1.501 177.671 176.117 0.088 0.000 1.115 286 I CA 1.073 62.390 61.300 0.029 0.000 1.392 286 I CB -0.314 37.655 38.000 -0.051 0.000 1.065 286 I HN 0.328 nan 8.210 nan 0.000 0.418 287 N N 1.040 119.795 118.700 0.091 0.000 2.515 287 N HA -0.037 4.692 4.740 -0.019 0.000 0.191 287 N C 0.577 176.133 175.510 0.077 0.000 1.182 287 N CA 0.525 53.637 53.050 0.102 0.000 0.879 287 N CB -0.049 38.504 38.487 0.109 0.000 0.984 287 N HN 0.437 nan 8.380 nan 0.000 0.453 288 N N -0.034 118.704 118.700 0.064 0.000 2.197 288 N HA 0.071 4.800 4.740 -0.019 0.000 0.228 288 N C -0.396 175.140 175.510 0.044 0.000 1.212 288 N CA -0.004 53.076 53.050 0.049 0.000 0.883 288 N CB 1.628 40.141 38.487 0.043 0.000 1.107 288 N HN -0.115 nan 8.380 nan 0.000 0.519 289 V N 3.779 123.726 119.914 0.054 0.000 2.572 289 V HA 0.114 4.222 4.120 -0.019 0.000 0.291 289 V C -1.612 174.506 176.094 0.040 0.000 1.039 289 V CA -0.760 61.569 62.300 0.049 0.000 1.055 289 V CB 1.097 32.959 31.823 0.066 0.000 0.969 289 V HN 0.069 nan 8.190 nan 0.000 0.482 290 P HA 0.282 nan 4.420 nan 0.000 0.228 290 P C -0.694 176.616 177.300 0.016 0.000 1.748 290 P CA 0.230 63.342 63.100 0.019 0.000 0.909 290 P CB -0.032 31.677 31.700 0.015 0.000 1.882 291 L N 0.049 121.283 121.223 0.019 0.000 2.371 291 L HA 0.499 4.828 4.340 -0.019 0.000 0.262 291 L C 0.621 177.482 176.870 -0.015 0.000 1.006 291 L CA -1.538 53.307 54.840 0.008 0.000 0.818 291 L CB 2.245 44.322 42.059 0.030 0.000 1.354 291 L HN -0.144 nan 8.230 nan 0.000 0.415 292 I N 1.909 122.449 120.570 -0.049 0.000 2.618 292 I HA 0.053 4.212 4.170 -0.019 0.000 0.284 292 I C 0.146 176.157 176.117 -0.176 0.000 1.146 292 I CA 0.473 61.710 61.300 -0.105 0.000 1.425 292 I CB 0.164 38.090 38.000 -0.123 0.000 1.383 292 I HN 0.435 nan 8.210 nan 0.000 0.562 293 R N 7.868 128.242 120.500 -0.211 0.000 2.363 293 R HA 0.262 4.590 4.340 -0.019 0.000 0.297 293 R C -1.847 174.144 176.300 -0.515 0.000 1.208 293 R CA -1.255 54.648 56.100 -0.329 0.000 1.121 293 R CB 1.072 31.382 30.300 0.017 0.000 1.124 293 R HN 0.460 nan 8.270 nan 0.000 0.561 294 P HA -0.045 nan 4.420 nan 0.000 0.245 294 P C -0.654 176.267 177.300 -0.632 0.000 1.212 294 P CA 0.488 63.100 63.100 -0.813 0.000 0.774 294 P CB 0.385 31.573 31.700 -0.853 0.000 0.999 295 W N -0.386 120.891 121.300 -0.039 0.000 2.882 295 W HA 0.688 5.345 4.660 -0.005 0.000 0.345 295 W C -0.461 176.035 176.519 -0.038 0.000 1.125 295 W CA -1.728 55.585 57.345 -0.054 0.000 1.167 295 W CB 0.846 30.261 29.460 -0.076 0.000 1.431 295 W HN -0.218 nan 8.180 nan 0.000 0.543 296 A N 2.146 125.098 122.820 0.219 0.000 2.511 296 A HA 0.434 4.742 4.320 -0.019 0.000 0.242 296 A C -0.603 177.065 177.584 0.141 0.000 1.069 296 A CA 0.110 52.222 52.037 0.124 0.000 0.763 296 A CB 0.137 19.154 19.000 0.030 0.000 1.001 296 A HN 0.637 nan 8.150 nan 0.000 0.498 297 L N 3.173 124.491 121.223 0.158 0.000 2.366 297 L HA 0.453 4.781 4.340 -0.019 0.000 0.266 297 L C 0.464 177.450 176.870 0.193 0.000 1.010 297 L CA -0.109 54.856 54.840 0.209 0.000 0.879 297 L CB 1.375 43.646 42.059 0.353 0.000 1.228 297 L HN 0.910 nan 8.230 nan 0.000 0.439 298 T N 1.673 116.288 114.554 0.101 0.000 2.604 298 T HA 0.682 5.020 4.350 -0.019 0.000 0.267 298 T C -1.251 173.486 174.700 0.061 0.000 0.923 298 T CA -0.371 61.753 62.100 0.040 0.000 1.077 298 T CB 1.132 69.890 68.868 -0.183 0.000 1.392 298 T HN 0.215 nan 8.240 nan 0.000 0.531 299 F N 0.088 119.914 119.950 -0.207 0.000 2.538 299 F HA 0.841 5.357 4.527 -0.019 0.000 0.325 299 F C -0.151 175.438 175.800 -0.351 0.000 1.066 299 F CA -1.027 56.661 58.000 -0.520 0.000 0.946 299 F CB 1.856 40.135 39.000 -1.201 0.000 1.199 299 F HN 0.360 nan 8.300 nan 0.000 0.473 300 S N 2.501 118.157 115.700 -0.073 0.000 2.312 300 S HA 0.459 4.917 4.470 -0.019 0.000 0.173 300 S C -1.930 172.898 174.600 0.379 0.000 1.488 300 S CA -0.373 57.888 58.200 0.101 0.000 1.239 300 S CB -0.430 62.805 63.200 0.059 0.000 1.215 300 S HN 0.528 nan 8.310 nan 0.000 0.438 301 Y N 1.232 121.718 120.300 0.311 0.000 2.409 301 Y HA 0.697 5.236 4.550 -0.018 0.000 0.339 301 Y C 1.076 177.070 175.900 0.157 0.000 1.033 301 Y CA -0.901 57.321 58.100 0.202 0.000 1.094 301 Y CB 1.590 40.134 38.460 0.140 0.000 1.210 301 Y HN 0.516 nan 8.280 nan 0.000 0.456 302 G N 1.940 110.904 108.800 0.273 0.000 2.508 302 G HA2 0.058 4.007 3.960 -0.019 0.000 0.217 302 G HA3 0.058 4.007 3.960 -0.019 0.000 0.217 302 G C 1.282 176.256 174.900 0.124 0.000 2.004 302 G CA -0.249 44.956 45.100 0.176 0.000 0.750 302 G HN 0.502 nan 8.290 nan 0.000 0.730 303 R N 0.648 121.194 120.500 0.076 0.000 2.127 303 R HA -0.068 4.261 4.340 -0.019 0.000 0.238 303 R C 2.648 178.955 176.300 0.012 0.000 1.134 303 R CA 1.230 57.352 56.100 0.037 0.000 0.975 303 R CB -0.340 29.968 30.300 0.015 0.000 0.865 303 R HN 0.340 nan 8.270 nan 0.000 0.447 304 A N 0.243 123.049 122.820 -0.024 0.000 2.168 304 A HA 0.004 4.313 4.320 -0.019 0.000 0.215 304 A C 1.760 179.341 177.584 -0.005 0.000 1.152 304 A CA 0.716 52.693 52.037 -0.101 0.000 0.716 304 A CB 0.040 18.804 19.000 -0.394 0.000 0.794 304 A HN 0.200 nan 8.150 nan 0.000 0.465 305 L N -1.770 119.499 121.223 0.076 0.000 2.766 305 L HA 0.179 4.507 4.340 -0.019 0.000 0.242 305 L C 1.558 178.470 176.870 0.071 0.000 1.136 305 L CA 0.267 55.153 54.840 0.077 0.000 0.933 305 L CB 0.337 42.473 42.059 0.127 0.000 1.241 305 L HN 0.419 nan 8.230 nan 0.000 0.522 306 Q N -1.622 118.223 119.800 0.075 0.000 2.143 306 Q HA 0.232 4.560 4.340 -0.019 0.000 0.242 306 Q C 1.935 177.983 176.000 0.080 0.000 0.790 306 Q CA 0.478 56.343 55.803 0.104 0.000 0.954 306 Q CB 0.884 29.714 28.738 0.153 0.000 1.155 306 Q HN 0.365 nan 8.270 nan 0.000 0.474 307 A N 0.825 123.671 122.820 0.043 0.000 1.877 307 A HA -0.159 4.149 4.320 -0.019 0.000 0.216 307 A C 2.125 179.731 177.584 0.037 0.000 1.186 307 A CA 1.922 53.974 52.037 0.025 0.000 0.620 307 A CB -0.400 18.605 19.000 0.008 0.000 0.822 307 A HN 0.188 nan 8.150 nan 0.000 0.443 308 S N -0.657 115.067 115.700 0.040 0.000 2.428 308 S HA -0.053 4.405 4.470 -0.019 0.000 0.230 308 S C 1.860 176.506 174.600 0.075 0.000 1.014 308 S CA 1.090 59.318 58.200 0.046 0.000 0.957 308 S CB -0.294 62.926 63.200 0.034 0.000 0.784 308 S HN 0.350 nan 8.310 nan 0.000 0.499 309 V N 2.168 122.138 119.914 0.093 0.000 2.261 309 V HA -0.174 3.935 4.120 -0.019 0.000 0.246 309 V C 2.200 178.420 176.094 0.210 0.000 1.047 309 V CA 1.593 63.975 62.300 0.137 0.000 1.015 309 V CB -0.756 31.149 31.823 0.138 0.000 0.642 309 V HN 0.405 nan 8.190 nan 0.000 0.446 310 L N -0.350 120.981 121.223 0.180 0.000 2.012 310 L HA -0.238 4.090 4.340 -0.019 0.000 0.210 310 L C 2.777 179.739 176.870 0.154 0.000 1.073 310 L CA 2.163 57.106 54.840 0.172 0.000 0.748 310 L CB -0.559 41.497 42.059 -0.004 0.000 0.891 310 L HN 0.291 nan 8.230 nan 0.000 0.431 311 R N 0.093 120.646 120.500 0.089 0.000 2.083 311 R HA -0.202 4.126 4.340 -0.019 0.000 0.237 311 R C 2.302 178.645 176.300 0.071 0.000 1.137 311 R CA 1.676 57.807 56.100 0.052 0.000 0.951 311 R CB -0.342 29.979 30.300 0.033 0.000 0.851 311 R HN 0.341 nan 8.270 nan 0.000 0.434 312 A N 0.055 122.940 122.820 0.109 0.000 1.877 312 A HA -0.200 4.108 4.320 -0.019 0.000 0.216 312 A C 1.945 179.633 177.584 0.173 0.000 1.186 312 A CA 1.377 53.484 52.037 0.116 0.000 0.620 312 A CB -1.140 17.928 19.000 0.113 0.000 0.822 312 A HN 0.732 nan 8.150 nan 0.000 0.443 313 W N 0.032 121.346 121.300 0.024 0.000 2.353 313 W HA 0.034 4.682 4.660 -0.019 0.000 0.319 313 W C 1.593 178.119 176.519 0.012 0.000 1.207 313 W CA 2.350 59.713 57.345 0.031 0.000 1.291 313 W CB -0.538 28.964 29.460 0.070 0.000 1.159 313 W HN 0.979 nan 8.180 nan 0.000 0.478 314 A N -0.558 122.160 122.820 -0.171 0.000 2.861 314 A HA -0.036 4.272 4.320 -0.019 0.000 0.261 314 A C 1.794 178.932 177.584 -0.744 0.000 1.351 314 A CA 2.192 54.014 52.037 -0.359 0.000 0.904 314 A CB -2.115 16.768 19.000 -0.195 0.000 1.076 314 A HN 1.956 nan 8.150 nan 0.000 0.729 315 G N -2.150 105.628 108.800 -1.704 0.000 2.176 315 G HA2 -0.275 3.674 3.960 -0.019 0.000 0.253 315 G HA3 -0.275 3.674 3.960 -0.019 0.000 0.253 315 G C 0.016 174.322 174.900 -0.990 0.000 0.979 315 G CA 0.904 44.922 45.100 -1.803 0.000 0.641 315 G HN 1.237 nan 8.290 nan 0.000 0.530 316 K N 0.284 120.238 120.400 -0.743 0.000 2.227 316 K HA 0.420 4.729 4.320 -0.019 0.000 0.280 316 K C 1.019 177.630 176.600 0.018 0.000 1.041 316 K CA -0.516 55.627 56.287 -0.240 0.000 0.905 316 K CB 1.740 34.150 32.500 -0.150 0.000 1.068 316 K HN 0.031 nan 8.250 nan 0.000 0.470 317 K N 2.736 123.197 120.400 0.102 0.000 2.103 317 K HA -0.203 4.105 4.320 -0.019 0.000 0.207 317 K C 1.022 177.714 176.600 0.153 0.000 1.048 317 K CA 1.778 58.176 56.287 0.185 0.000 0.930 317 K CB 0.132 32.704 32.500 0.119 0.000 0.716 317 K HN 0.521 nan 8.250 nan 0.000 0.444 318 E N -0.052 120.205 120.200 0.095 0.000 2.051 318 E HA -0.139 4.200 4.350 -0.019 0.000 0.192 318 E C 1.167 177.831 176.600 0.105 0.000 0.991 318 E CA 1.591 58.038 56.400 0.078 0.000 0.799 318 E CB -0.308 29.419 29.700 0.045 0.000 0.748 318 E HN 0.432 nan 8.360 nan 0.000 0.449 319 N N 0.489 119.270 118.700 0.135 0.000 2.575 319 N HA -0.002 4.727 4.740 -0.019 0.000 0.192 319 N C 1.141 176.807 175.510 0.260 0.000 1.200 319 N CA -0.105 53.049 53.050 0.174 0.000 0.897 319 N CB -0.063 38.513 38.487 0.149 0.000 0.990 319 N HN 0.159 nan 8.380 nan 0.000 0.449 320 I N 1.164 121.876 120.570 0.237 0.000 2.163 320 I HA -0.303 3.856 4.170 -0.019 0.000 0.243 320 I C 2.521 178.679 176.117 0.068 0.000 1.085 320 I CA 1.036 62.423 61.300 0.145 0.000 1.347 320 I CB -0.266 37.787 38.000 0.089 0.000 1.044 320 I HN 0.208 nan 8.210 nan 0.000 0.408 321 A N 0.511 123.371 122.820 0.066 0.000 1.930 321 A HA -0.111 4.197 4.320 -0.019 0.000 0.217 321 A C 2.521 180.133 177.584 0.047 0.000 1.175 321 A CA 1.669 53.730 52.037 0.041 0.000 0.627 321 A CB -0.735 18.288 19.000 0.039 0.000 0.815 321 A HN 0.443 nan 8.150 nan 0.000 0.443 322 A N -0.365 122.497 122.820 0.070 0.000 1.902 322 A HA 0.127 4.436 4.320 -0.019 0.000 0.217 322 A C 2.397 180.027 177.584 0.078 0.000 1.181 322 A CA 1.933 54.013 52.037 0.072 0.000 0.623 322 A CB -1.354 17.696 19.000 0.083 0.000 0.818 322 A HN 0.676 nan 8.150 nan 0.000 0.443 323 G N -0.827 108.035 108.800 0.104 0.000 2.433 323 G HA2 -0.225 3.723 3.960 -0.019 0.000 0.216 323 G HA3 -0.225 3.723 3.960 -0.019 0.000 0.216 323 G C 1.581 176.499 174.900 0.030 0.000 1.186 323 G CA 0.933 46.091 45.100 0.097 0.000 0.779 323 G HN 0.628 nan 8.290 nan 0.000 0.543 324 Q N 0.203 119.999 119.800 -0.005 0.000 2.181 324 Q HA -0.092 4.236 4.340 -0.019 0.000 0.205 324 Q C 2.415 178.415 176.000 -0.001 0.000 0.980 324 Q CA 1.017 56.803 55.803 -0.028 0.000 0.862 324 Q CB -0.184 28.531 28.738 -0.037 0.000 0.905 324 Q HN 0.459 nan 8.270 nan 0.000 0.429 325 N N 0.312 119.022 118.700 0.016 0.000 2.142 325 N HA -0.128 4.601 4.740 -0.019 0.000 0.186 325 N C 1.589 177.113 175.510 0.024 0.000 1.023 325 N CA 0.821 53.884 53.050 0.022 0.000 0.852 325 N CB 0.089 38.592 38.487 0.027 0.000 0.998 325 N HN 0.228 nan 8.380 nan 0.000 0.424 326 E N 1.252 121.471 120.200 0.031 0.000 2.110 326 E HA -0.133 4.205 4.350 -0.019 0.000 0.193 326 E C 2.031 178.645 176.600 0.023 0.000 0.988 326 E CA 0.375 56.794 56.400 0.032 0.000 0.804 326 E CB -0.350 29.377 29.700 0.045 0.000 0.745 326 E HN 0.250 nan 8.360 nan 0.000 0.458 327 L N 0.542 121.776 121.223 0.018 0.000 2.027 327 L HA -0.105 4.223 4.340 -0.019 0.000 0.206 327 L C 2.235 179.112 176.870 0.011 0.000 1.074 327 L CA 1.362 56.209 54.840 0.011 0.000 0.745 327 L CB -0.504 41.552 42.059 -0.005 0.000 0.898 327 L HN 0.059 nan 8.230 nan 0.000 0.433 328 L N -0.708 120.522 121.223 0.013 0.000 2.083 328 L HA -0.237 4.091 4.340 -0.019 0.000 0.209 328 L C 2.600 179.480 176.870 0.017 0.000 1.083 328 L CA 1.426 56.276 54.840 0.018 0.000 0.752 328 L CB -0.570 41.500 42.059 0.018 0.000 0.899 328 L HN 0.255 nan 8.230 nan 0.000 0.433 329 K N -0.454 119.957 120.400 0.017 0.000 2.009 329 K HA -0.152 4.156 4.320 -0.019 0.000 0.210 329 K C 2.346 178.948 176.600 0.003 0.000 1.049 329 K CA 1.268 57.568 56.287 0.021 0.000 0.929 329 K CB -0.094 32.422 32.500 0.027 0.000 0.714 329 K HN 0.143 nan 8.250 nan 0.000 0.440 330 R N 0.127 120.617 120.500 -0.018 0.000 2.092 330 R HA -0.028 4.300 4.340 -0.019 0.000 0.231 330 R C 2.277 178.502 176.300 -0.124 0.000 1.119 330 R CA 1.151 57.209 56.100 -0.070 0.000 0.970 330 R CB -0.433 29.834 30.300 -0.056 0.000 0.864 330 R HN 0.222 nan 8.270 nan 0.000 0.440 331 A N 1.473 124.249 122.820 -0.073 0.000 1.902 331 A HA -0.229 4.080 4.320 -0.019 0.000 0.217 331 A C 2.174 179.736 177.584 -0.036 0.000 1.181 331 A CA 1.841 53.841 52.037 -0.061 0.000 0.623 331 A CB -0.312 18.710 19.000 0.037 0.000 0.818 331 A HN 0.162 nan 8.150 nan 0.000 0.443 332 K N 0.048 120.447 120.400 -0.003 0.000 2.057 332 K HA 0.018 4.327 4.320 -0.019 0.000 0.207 332 K C 1.996 178.608 176.600 0.020 0.000 1.049 332 K CA 1.604 57.909 56.287 0.030 0.000 0.931 332 K CB -0.493 32.034 32.500 0.044 0.000 0.714 332 K HN 0.313 nan 8.250 nan 0.000 0.440 333 A N 1.034 123.838 122.820 -0.027 0.000 1.902 333 A HA -0.166 4.142 4.320 -0.019 0.000 0.217 333 A C 1.894 179.350 177.584 -0.214 0.000 1.181 333 A CA 1.810 53.803 52.037 -0.074 0.000 0.623 333 A CB -0.674 18.215 19.000 -0.186 0.000 0.818 333 A HN 0.415 nan 8.150 nan 0.000 0.443 334 N N 0.029 118.548 118.700 -0.302 0.000 2.216 334 N HA -0.098 4.630 4.740 -0.019 0.000 0.183 334 N C 1.886 177.361 175.510 -0.059 0.000 1.017 334 N CA 1.290 54.085 53.050 -0.426 0.000 0.861 334 N CB -0.646 37.154 38.487 -1.144 0.000 0.986 334 N HN 0.478 nan 8.380 nan 0.000 0.428 335 G N 1.360 110.207 108.800 0.078 0.000 2.440 335 G HA2 -0.238 3.711 3.960 -0.019 0.000 0.218 335 G HA3 -0.238 3.711 3.960 -0.019 0.000 0.218 335 G C 1.215 176.201 174.900 0.143 0.000 1.154 335 G CA 0.870 46.098 45.100 0.215 0.000 0.767 335 G HN 0.231 nan 8.290 nan 0.000 0.552 336 D N 0.842 121.309 120.400 0.111 0.000 2.117 336 D HA 0.020 4.648 4.640 -0.019 0.000 0.198 336 D C 2.837 179.223 176.300 0.144 0.000 0.982 336 D CA 1.140 55.221 54.000 0.134 0.000 0.828 336 D CB -0.472 40.440 40.800 0.187 0.000 0.967 336 D HN 0.293 nan 8.370 nan 0.000 0.464 337 A N 1.086 123.977 122.820 0.119 0.000 1.933 337 A HA -0.054 4.254 4.320 -0.019 0.000 0.218 337 A C 2.256 179.918 177.584 0.130 0.000 1.175 337 A CA 1.980 54.085 52.037 0.114 0.000 0.628 337 A CB -0.654 18.354 19.000 0.013 0.000 0.814 337 A HN 0.222 nan 8.150 nan 0.000 0.444 338 A N -1.075 121.840 122.820 0.158 0.000 2.178 338 A HA -0.117 4.191 4.320 -0.019 0.000 0.218 338 A C 1.844 179.500 177.584 0.119 0.000 1.157 338 A CA 1.439 53.575 52.037 0.165 0.000 0.689 338 A CB -0.333 18.780 19.000 0.189 0.000 0.787 338 A HN 0.683 nan 8.150 nan 0.000 0.465 339 Q N -1.914 117.951 119.800 0.109 0.000 2.217 339 Q HA 0.314 4.643 4.340 -0.019 0.000 0.217 339 Q C 0.859 176.909 176.000 0.084 0.000 0.844 339 Q CA 0.224 56.078 55.803 0.086 0.000 0.957 339 Q CB 0.581 29.363 28.738 0.074 0.000 1.127 339 Q HN 0.784 nan 8.270 nan 0.000 0.503 340 G N 2.003 110.862 108.800 0.098 0.000 2.160 340 G HA2 -0.307 3.641 3.960 -0.019 0.000 0.251 340 G HA3 -0.307 3.641 3.960 -0.019 0.000 0.251 340 G C 0.478 175.431 174.900 0.089 0.000 1.008 340 G CA 0.475 45.630 45.100 0.091 0.000 0.724 340 G HN 0.276 nan 8.290 nan 0.000 0.514 341 K N -0.958 119.506 120.400 0.107 0.000 2.414 341 K HA 0.232 4.541 4.320 -0.019 0.000 0.204 341 K C 0.255 176.928 176.600 0.121 0.000 1.026 341 K CA -0.634 55.707 56.287 0.092 0.000 1.108 341 K CB 0.571 33.117 32.500 0.076 0.000 0.855 341 K HN 0.390 nan 8.250 nan 0.000 0.517 342 Y N 1.386 121.701 120.300 0.025 0.000 2.335 342 Y HA 0.120 4.658 4.550 -0.020 0.000 0.331 342 Y C 0.170 176.078 175.900 0.013 0.000 1.094 342 Y CA -0.503 57.608 58.100 0.018 0.000 1.253 342 Y CB 0.489 38.960 38.460 0.018 0.000 1.203 342 Y HN -0.284 nan 8.280 nan 0.000 0.508 346 G N 1.268 110.072 108.800 0.006 0.000 2.184 346 G HA2 -0.205 3.744 3.960 -0.019 0.000 0.264 346 G HA3 -0.205 3.744 3.960 -0.019 0.000 0.264 346 G C 1.548 176.450 174.900 0.003 0.000 0.975 346 G CA 1.781 46.903 45.100 0.037 0.000 0.642 346 G HN 2.373 nan 8.290 nan 0.000 0.536 347 S N -0.408 115.218 115.700 -0.122 0.000 2.447 347 S HA 0.379 4.838 4.470 -0.019 0.000 0.233 347 S C 2.174 176.800 174.600 0.045 0.000 1.006 347 S CA 1.357 59.497 58.200 -0.100 0.000 0.957 347 S CB -0.069 62.992 63.200 -0.232 0.000 0.773 347 S HN 1.733 nan 8.310 nan 0.000 0.507 348 A N 0.656 123.593 122.820 0.194 0.000 2.387 348 A HA 0.656 4.964 4.320 -0.019 0.000 0.234 348 A C 1.158 178.811 177.584 0.115 0.000 1.253 348 A CA 0.204 52.352 52.037 0.185 0.000 0.894 348 A CB -0.725 18.426 19.000 0.252 0.000 0.963 348 A HN 1.535 nan 8.150 nan 0.000 0.508 352 G N 0.137 108.951 108.800 0.022 0.000 2.509 352 G HA2 0.072 4.020 3.960 -0.019 0.000 0.259 352 G HA3 0.072 4.020 3.960 -0.019 0.000 0.259 352 G C 0.597 175.502 174.900 0.008 0.000 1.169 352 G CA 0.696 45.803 45.100 0.012 0.000 0.953 352 G HN 2.182 nan 8.290 nan 0.000 0.563 353 S N -0.207 115.493 115.700 0.000 0.000 2.719 353 S HA 0.802 5.261 4.470 -0.019 0.000 0.285 353 S C 1.041 175.640 174.600 -0.001 0.000 1.137 353 S CA 0.608 58.808 58.200 0.001 0.000 1.012 353 S CB 1.250 64.448 63.200 -0.003 0.000 1.134 353 S HN 2.264 nan 8.310 nan 0.000 0.544 354 G N 0.125 108.926 108.800 0.002 0.000 2.509 354 G HA2 0.431 4.380 3.960 -0.019 0.000 0.269 354 G HA3 0.431 4.380 3.960 -0.019 0.000 0.269 354 G C -0.237 174.668 174.900 0.009 0.000 1.416 354 G CA -0.492 44.611 45.100 0.005 0.000 1.052 354 G HN 0.929 nan 8.290 nan 0.000 0.542 355 S N -1.070 114.643 115.700 0.021 0.000 2.531 355 S HA 0.179 4.637 4.470 -0.019 0.000 0.279 355 S C 0.745 175.383 174.600 0.064 0.000 1.305 355 S CA -0.546 57.679 58.200 0.042 0.000 1.058 355 S CB -0.037 63.196 63.200 0.056 0.000 0.899 355 S HN 0.354 nan 8.310 nan 0.000 0.493 356 L N 5.464 126.728 121.223 0.069 0.000 2.978 356 L HA 0.390 4.718 4.340 -0.019 0.000 0.239 356 L C -0.131 176.809 176.870 0.117 0.000 1.293 356 L CA -0.399 54.477 54.840 0.060 0.000 1.085 356 L CB -0.434 41.636 42.059 0.018 0.000 1.432 356 L HN 0.603 nan 8.230 nan 0.000 0.512 357 F N 1.481 121.434 119.950 0.004 0.000 2.404 357 F HA 0.536 5.052 4.527 -0.019 0.000 0.345 357 F C -0.291 175.534 175.800 0.041 0.000 1.110 357 F CA -0.564 57.453 58.000 0.029 0.000 1.130 357 F CB 1.032 40.041 39.000 0.015 0.000 1.129 357 F HN -0.285 nan 8.300 nan 0.000 0.500 358 V N 6.557 126.040 119.914 -0.719 0.000 2.525 358 V HA 0.645 4.754 4.120 -0.019 0.000 0.299 358 V C 0.139 175.727 176.094 -0.844 0.000 1.034 358 V CA -0.853 61.049 62.300 -0.663 0.000 0.863 358 V CB 0.926 32.564 31.823 -0.309 0.000 0.999 358 V HN 1.097 nan 8.190 nan 0.000 0.423 359 A N 3.802 126.131 122.820 -0.819 0.000 2.327 359 A HA 0.487 4.795 4.320 -0.019 0.000 0.255 359 A C 0.709 178.277 177.584 -0.027 0.000 1.099 359 A CA -0.105 51.713 52.037 -0.365 0.000 0.801 359 A CB -0.110 18.844 19.000 -0.077 0.000 1.062 359 A HN 1.071 nan 8.150 nan 0.000 0.496 360 N N 0.359 119.149 118.700 0.150 0.000 2.527 360 N HA -0.154 4.574 4.740 -0.019 0.000 0.293 360 N C 0.186 175.812 175.510 0.193 0.000 1.283 360 N CA 0.947 54.100 53.050 0.171 0.000 0.702 360 N CB -0.681 37.856 38.487 0.083 0.000 0.937 360 N HN 0.850 nan 8.380 nan 0.000 0.536 361 H N -0.373 118.709 119.070 0.020 0.000 2.547 361 H HA 0.151 4.696 4.556 -0.019 0.000 0.272 361 H C 1.106 176.443 175.328 0.016 0.000 0.971 361 H CA 0.490 56.540 56.048 0.003 0.000 1.245 361 H CB 0.651 30.411 29.762 -0.003 0.000 1.440 361 H HN 0.503 nan 8.280 nan 0.000 0.540 362 A N 1.234 124.162 122.820 0.180 0.000 2.478 362 A HA 0.466 4.774 4.320 -0.019 0.000 0.327 362 A C -1.235 176.464 177.584 0.192 0.000 1.431 362 A CA 0.126 52.218 52.037 0.091 0.000 1.014 362 A CB -0.569 18.469 19.000 0.063 0.000 1.143 362 A HN 0.393 nan 8.150 nan 0.000 0.532 363 Y N 0.000 120.305 120.300 0.008 0.000 2.660 363 Y HA 0.000 4.539 4.550 -0.019 0.000 0.201 363 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 363 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758