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 1k8z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAD GPTIQNANLR AFAAGVTPAQ CFEMLALIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLLSXX XXXXXXXXXA LPLHHLIEKL DATA SEQUENCE KEYHAAPALQ GFGISSPEQV SAAVRAGAAG AISGSAIVKI IEKNLASPKQ DATA SEQUENCE MLAELRSFVS AMKAASRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.442 176.300 0.237 0.000 1.140 1 M CA 0.000 55.460 55.300 0.267 0.000 0.988 1 M CB 0.000 32.702 32.600 0.170 0.000 1.302 2 E N 0.917 121.197 120.200 0.133 0.000 2.169 2 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 2 E C 1.570 178.197 176.600 0.045 0.000 1.016 2 E CA 1.826 58.279 56.400 0.088 0.000 0.817 2 E CB 0.053 29.784 29.700 0.052 0.000 0.736 2 E HN 0.347 nan 8.360 nan 0.000 0.462 3 R N -0.996 119.489 120.500 -0.025 0.000 2.148 3 R HA -0.125 4.215 4.340 -0.000 0.000 0.227 3 R C 1.936 178.126 176.300 -0.183 0.000 1.103 3 R CA 1.010 57.029 56.100 -0.135 0.000 0.983 3 R CB -0.113 30.045 30.300 -0.237 0.000 0.874 3 R HN 0.282 nan 8.270 nan 0.000 0.451 4 Y N 0.925 121.227 120.300 0.003 0.000 2.314 4 Y HA -0.042 4.508 4.550 -0.000 0.000 0.294 4 Y C 2.141 178.062 175.900 0.035 0.000 1.119 4 Y CA 0.923 58.988 58.100 -0.058 0.000 1.179 4 Y CB 0.088 38.640 38.460 0.155 0.000 1.025 4 Y HN 0.035 nan 8.280 nan 0.000 0.541 5 E N 0.019 120.393 120.200 0.290 0.000 2.085 5 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 5 E C 1.757 178.449 176.600 0.154 0.000 0.994 5 E CA 1.364 57.914 56.400 0.251 0.000 0.801 5 E CB -0.148 29.661 29.700 0.181 0.000 0.743 5 E HN 0.453 nan 8.360 nan 0.000 0.453 6 N N 0.778 119.519 118.700 0.069 0.000 2.104 6 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 6 N C 1.864 177.368 175.510 -0.009 0.000 1.024 6 N CA 0.822 53.886 53.050 0.024 0.000 0.853 6 N CB -0.352 38.131 38.487 -0.007 0.000 1.008 6 N HN 0.117 nan 8.380 nan 0.000 0.424 7 L N -0.335 120.825 121.223 -0.105 0.000 2.109 7 L HA 0.091 4.430 4.340 -0.000 0.000 0.207 7 L C 1.642 178.442 176.870 -0.116 0.000 1.086 7 L CA 1.269 55.995 54.840 -0.190 0.000 0.760 7 L CB -0.423 41.366 42.059 -0.450 0.000 0.910 7 L HN -0.095 nan 8.230 nan 0.000 0.437 8 F N -0.137 119.858 119.950 0.075 0.000 2.259 8 F HA 0.035 4.562 4.527 -0.000 0.000 0.298 8 F C 2.499 178.328 175.800 0.049 0.000 1.088 8 F CA 0.855 58.897 58.000 0.069 0.000 1.358 8 F CB -1.242 37.811 39.000 0.089 0.000 1.040 8 F HN 0.173 nan 8.300 nan 0.000 0.505 9 A N -0.237 122.718 122.820 0.225 0.000 1.902 9 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 9 A C 2.131 179.770 177.584 0.092 0.000 1.181 9 A CA 1.629 53.746 52.037 0.133 0.000 0.623 9 A CB -0.751 18.311 19.000 0.103 0.000 0.818 9 A HN 0.428 nan 8.150 nan 0.000 0.443 10 Q N -0.507 119.332 119.800 0.065 0.000 2.079 10 Q HA 0.013 4.353 4.340 -0.000 0.000 0.200 10 Q C 2.034 178.064 176.000 0.050 0.000 0.974 10 Q CA 1.249 57.076 55.803 0.040 0.000 0.840 10 Q CB -0.266 28.479 28.738 0.011 0.000 0.898 10 Q HN 0.640 nan 8.270 nan 0.000 0.430 11 L N 0.599 121.866 121.223 0.073 0.000 2.141 11 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 11 L C 2.162 179.085 176.870 0.089 0.000 1.094 11 L CA 0.931 55.821 54.840 0.083 0.000 0.763 11 L CB -0.290 41.855 42.059 0.143 0.000 0.908 11 L HN 0.305 nan 8.230 nan 0.000 0.437 12 N N 0.195 118.957 118.700 0.104 0.000 2.120 12 N HA -0.268 4.472 4.740 -0.000 0.000 0.188 12 N C 1.617 177.159 175.510 0.053 0.000 1.024 12 N CA 1.471 54.568 53.050 0.078 0.000 0.852 12 N CB -0.053 38.482 38.487 0.081 0.000 1.003 12 N HN 0.135 nan 8.380 nan 0.000 0.424 13 D N -0.306 120.124 120.400 0.049 0.000 2.228 13 D HA -0.118 4.522 4.640 -0.000 0.000 0.203 13 D C 1.120 177.437 176.300 0.029 0.000 0.988 13 D CA 1.049 55.070 54.000 0.035 0.000 0.864 13 D CB 0.071 40.890 40.800 0.031 0.000 0.928 13 D HN 0.357 nan 8.370 nan 0.000 0.469 14 R N -0.889 119.630 120.500 0.032 0.000 2.437 14 R HA 0.328 4.668 4.340 -0.000 0.000 0.257 14 R C 0.288 176.603 176.300 0.025 0.000 0.927 14 R CA -0.319 55.796 56.100 0.024 0.000 1.078 14 R CB 0.626 30.939 30.300 0.022 0.000 1.161 14 R HN -0.040 nan 8.270 nan 0.000 0.529 15 R N 1.591 122.110 120.500 0.031 0.000 3.422 15 R HA -0.175 4.164 4.340 -0.000 0.000 0.267 15 R C -1.052 175.265 176.300 0.029 0.000 1.074 15 R CA 0.836 56.952 56.100 0.028 0.000 0.718 15 R CB -1.191 29.120 30.300 0.018 0.000 1.157 15 R HN 0.349 nan 8.270 nan 0.000 0.440 16 E N -1.178 119.047 120.200 0.042 0.000 2.238 16 E HA 0.456 4.806 4.350 -0.000 0.000 0.267 16 E C 0.297 176.938 176.600 0.068 0.000 0.887 16 E CA -0.357 56.068 56.400 0.043 0.000 0.769 16 E CB 1.803 31.527 29.700 0.039 0.000 1.187 16 E HN 0.297 nan 8.360 nan 0.000 0.416 17 G N 0.704 109.543 108.800 0.065 0.000 2.476 17 G HA2 0.514 4.474 3.960 -0.000 0.000 0.286 17 G HA3 0.514 4.474 3.960 -0.000 0.000 0.286 17 G C -0.562 174.410 174.900 0.120 0.000 1.177 17 G CA -0.368 44.789 45.100 0.095 0.000 0.870 17 G HN 0.502 nan 8.290 nan 0.000 0.528 18 A N 0.172 123.094 122.820 0.170 0.000 2.316 18 A HA 0.646 4.966 4.320 -0.000 0.000 0.284 18 A C -1.135 176.549 177.584 0.166 0.000 1.115 18 A CA -0.423 51.696 52.037 0.137 0.000 0.812 18 A CB 0.763 19.876 19.000 0.189 0.000 1.064 18 A HN 0.779 nan 8.150 nan 0.000 0.489 19 F N 2.603 122.538 119.950 -0.024 0.000 2.449 19 F HA 0.571 5.098 4.527 -0.001 0.000 0.342 19 F C -0.911 174.867 175.800 -0.037 0.000 1.127 19 F CA -1.204 56.774 58.000 -0.037 0.000 0.975 19 F CB 1.744 40.710 39.000 -0.057 0.000 1.146 19 F HN 0.235 nan 8.300 nan 0.000 0.444 20 V N 8.816 128.210 119.914 -0.868 0.000 2.349 20 V HA 0.415 4.535 4.120 -0.000 0.000 0.284 20 V C -2.250 173.393 176.094 -0.751 0.000 1.014 20 V CA -1.541 60.402 62.300 -0.595 0.000 0.826 20 V CB 1.482 33.093 31.823 -0.352 0.000 1.009 20 V HN 0.601 nan 8.190 nan 0.000 0.431 21 P HA 0.365 nan 4.420 nan 0.000 0.284 21 P C -1.079 176.192 177.300 -0.049 0.000 1.258 21 P CA -0.487 62.438 63.100 -0.292 0.000 0.824 21 P CB 1.533 33.144 31.700 -0.149 0.000 1.038 22 F N 3.635 123.553 119.950 -0.054 0.000 2.443 22 F HA 0.536 5.063 4.527 -0.000 0.000 0.335 22 F C -0.863 174.934 175.800 -0.005 0.000 1.104 22 F CA -0.558 57.436 58.000 -0.009 0.000 1.013 22 F CB 1.354 40.376 39.000 0.037 0.000 1.136 22 F HN 0.254 nan 8.300 nan 0.000 0.470 23 V N 1.527 120.834 119.914 -1.011 0.000 3.049 23 V HA 0.592 4.712 4.120 -0.000 0.000 0.309 23 V C -0.622 174.858 176.094 -1.023 0.000 1.148 23 V CA -0.717 61.161 62.300 -0.704 0.000 0.990 23 V CB 1.252 32.896 31.823 -0.298 0.000 1.039 23 V HN 0.788 nan 8.190 nan 0.000 0.430 24 T N 4.557 118.832 114.554 -0.466 0.000 2.780 24 T HA 0.505 4.855 4.350 -0.000 0.000 0.294 24 T C 0.101 174.679 174.700 -0.204 0.000 0.949 24 T CA -0.084 61.870 62.100 -0.244 0.000 1.074 24 T CB 0.561 69.416 68.868 -0.021 0.000 0.910 24 T HN 0.636 nan 8.240 nan 0.000 0.501 25 L N 3.026 124.133 121.223 -0.192 0.000 2.455 25 L HA 0.325 4.664 4.340 -0.000 0.000 0.272 25 L C 1.535 178.334 176.870 -0.120 0.000 1.174 25 L CA 0.514 55.264 54.840 -0.150 0.000 0.869 25 L CB 0.256 42.230 42.059 -0.141 0.000 1.130 25 L HN 1.054 nan 8.230 nan 0.000 0.474 26 G N 2.030 110.772 108.800 -0.097 0.000 2.159 26 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.256 26 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.256 26 G C -0.094 174.763 174.900 -0.072 0.000 0.977 26 G CA 0.206 45.261 45.100 -0.075 0.000 0.652 26 G HN 0.702 nan 8.290 nan 0.000 0.531 27 D N 0.325 120.678 120.400 -0.077 0.000 2.198 27 D HA 0.558 5.198 4.640 -0.000 0.000 0.245 27 D C -0.568 175.707 176.300 -0.042 0.000 1.079 27 D CA -2.075 51.892 54.000 -0.054 0.000 0.854 27 D CB 1.602 42.370 40.800 -0.053 0.000 1.148 27 D HN 0.068 nan 8.370 nan 0.000 0.456 28 P HA 0.244 nan 4.420 nan 0.000 0.255 28 P C 0.146 177.437 177.300 -0.015 0.000 1.248 28 P CA -0.012 63.077 63.100 -0.018 0.000 0.807 28 P CB 0.729 32.424 31.700 -0.009 0.000 1.150 29 G N -0.840 107.948 108.800 -0.019 0.000 2.600 29 G HA2 0.364 4.324 3.960 -0.000 0.000 0.293 29 G HA3 0.364 4.324 3.960 -0.000 0.000 0.293 29 G C 0.031 174.919 174.900 -0.020 0.000 1.408 29 G CA -0.482 44.610 45.100 -0.014 0.000 0.782 29 G HN -0.254 nan 8.290 nan 0.000 0.482 30 I N 0.263 120.824 120.570 -0.014 0.000 2.163 30 I HA -0.008 4.162 4.170 -0.000 0.000 0.240 30 I C 2.556 178.664 176.117 -0.016 0.000 1.081 30 I CA 1.367 62.656 61.300 -0.018 0.000 1.353 30 I CB -1.020 36.975 38.000 -0.007 0.000 1.054 30 I HN 0.749 nan 8.210 nan 0.000 0.407 31 E N -0.089 120.106 120.200 -0.009 0.000 2.058 31 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 31 E C 2.131 178.725 176.600 -0.009 0.000 0.997 31 E CA 1.427 57.823 56.400 -0.006 0.000 0.801 31 E CB -0.119 29.579 29.700 -0.003 0.000 0.746 31 E HN 0.349 nan 8.360 nan 0.000 0.450 32 Q N 0.539 120.332 119.800 -0.011 0.000 2.079 32 Q HA -0.126 4.213 4.340 -0.000 0.000 0.200 32 Q C 2.167 178.155 176.000 -0.020 0.000 0.974 32 Q CA 1.731 57.527 55.803 -0.012 0.000 0.840 32 Q CB -0.412 28.320 28.738 -0.011 0.000 0.898 32 Q HN 0.098 nan 8.270 nan 0.000 0.430 33 S N -0.821 114.861 115.700 -0.029 0.000 2.370 33 S HA -0.116 4.354 4.470 -0.000 0.000 0.226 33 S C 1.800 176.377 174.600 -0.039 0.000 1.033 33 S CA 1.304 59.477 58.200 -0.044 0.000 1.011 33 S CB -0.335 62.830 63.200 -0.060 0.000 0.852 33 S HN 0.487 nan 8.310 nan 0.000 0.457 34 L N 0.625 121.832 121.223 -0.027 0.000 2.083 34 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 34 L C 2.592 179.460 176.870 -0.004 0.000 1.083 34 L CA 1.466 56.298 54.840 -0.014 0.000 0.752 34 L CB -0.381 41.675 42.059 -0.004 0.000 0.899 34 L HN 0.285 nan 8.230 nan 0.000 0.433 35 K N -0.198 120.200 120.400 -0.004 0.000 2.167 35 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 35 K C 2.064 178.662 176.600 -0.002 0.000 1.052 35 K CA 0.837 57.126 56.287 0.004 0.000 0.956 35 K CB 0.016 32.518 32.500 0.003 0.000 0.735 35 K HN 0.221 nan 8.250 nan 0.000 0.451 36 I N 1.024 121.586 120.570 -0.014 0.000 2.226 36 I HA -0.270 3.899 4.170 -0.000 0.000 0.245 36 I C 2.169 178.271 176.117 -0.026 0.000 1.100 36 I CA 1.328 62.619 61.300 -0.016 0.000 1.374 36 I CB -0.029 37.954 38.000 -0.029 0.000 1.057 36 I HN 0.121 nan 8.210 nan 0.000 0.413 37 I N 0.074 120.619 120.570 -0.042 0.000 2.480 37 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 37 I C 1.801 177.873 176.117 -0.074 0.000 1.124 37 I CA 0.981 62.239 61.300 -0.071 0.000 1.444 37 I CB -0.199 37.752 38.000 -0.080 0.000 1.098 37 I HN 0.165 nan 8.210 nan 0.000 0.428 38 D N 0.245 120.632 120.400 -0.021 0.000 2.178 38 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 38 D C 2.138 178.437 176.300 -0.003 0.000 0.974 38 D CA 1.239 55.249 54.000 0.017 0.000 0.841 38 D CB -0.142 40.711 40.800 0.088 0.000 0.953 38 D HN 0.185 nan 8.370 nan 0.000 0.478 39 T N 0.752 115.307 114.554 0.001 0.000 2.746 39 T HA -0.047 4.302 4.350 -0.000 0.000 0.267 39 T C 2.143 176.848 174.700 0.008 0.000 1.039 39 T CA 0.523 62.629 62.100 0.011 0.000 1.142 39 T CB -0.147 68.732 68.868 0.018 0.000 0.866 39 T HN 0.130 nan 8.240 nan 0.000 0.444 40 L N 0.095 121.316 121.223 -0.004 0.000 2.083 40 L HA -0.012 4.327 4.340 -0.000 0.000 0.209 40 L C 2.396 179.257 176.870 -0.015 0.000 1.083 40 L CA 1.169 56.019 54.840 0.016 0.000 0.752 40 L CB -0.473 41.584 42.059 -0.004 0.000 0.899 40 L HN 0.272 nan 8.230 nan 0.000 0.433 41 I N -0.204 120.316 120.570 -0.084 0.000 2.286 41 I HA -0.259 3.910 4.170 -0.000 0.000 0.245 41 I C 2.118 178.205 176.117 -0.050 0.000 1.104 41 I CA 1.341 62.562 61.300 -0.131 0.000 1.397 41 I CB -0.112 37.683 38.000 -0.341 0.000 1.072 41 I HN 0.246 nan 8.210 nan 0.000 0.417 42 D N 0.876 121.265 120.400 -0.019 0.000 2.183 42 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 42 D C 2.032 178.338 176.300 0.010 0.000 0.969 42 D CA 1.061 55.068 54.000 0.012 0.000 0.842 42 D CB 0.156 40.970 40.800 0.024 0.000 0.957 42 D HN 0.266 nan 8.370 nan 0.000 0.484 43 A N -0.842 121.987 122.820 0.015 0.000 2.209 43 A HA 0.388 4.708 4.320 -0.000 0.000 0.212 43 A C 1.769 179.365 177.584 0.020 0.000 1.158 43 A CA 1.134 53.183 52.037 0.020 0.000 0.742 43 A CB -0.383 18.640 19.000 0.038 0.000 0.790 43 A HN 0.456 nan 8.150 nan 0.000 0.472 44 G N -2.548 106.266 108.800 0.023 0.000 2.159 44 G HA2 0.220 4.179 3.960 -0.000 0.000 0.170 44 G HA3 0.220 4.179 3.960 -0.000 0.000 0.170 44 G C 0.302 175.248 174.900 0.077 0.000 1.007 44 G CA -0.005 45.114 45.100 0.032 0.000 0.672 44 G HN 1.445 nan 8.290 nan 0.000 0.507 45 A N 0.238 123.107 122.820 0.081 0.000 2.498 45 A HA 0.495 4.815 4.320 -0.000 0.000 0.239 45 A C 1.156 178.728 177.584 -0.020 0.000 1.068 45 A CA 0.958 53.032 52.037 0.062 0.000 0.766 45 A CB 0.291 19.267 19.000 -0.041 0.000 1.003 45 A HN 0.224 nan 8.150 nan 0.000 0.497 46 D N 0.499 120.877 120.400 -0.036 0.000 2.305 46 D HA 0.329 4.968 4.640 -0.000 0.000 0.206 46 D C 0.592 176.799 176.300 -0.154 0.000 0.974 46 D CA 1.644 55.594 54.000 -0.083 0.000 0.871 46 D CB 0.372 41.125 40.800 -0.078 0.000 0.947 46 D HN 0.758 nan 8.370 nan 0.000 0.516 47 A N 0.025 122.746 122.820 -0.165 0.000 2.601 47 A HA 0.627 4.947 4.320 -0.000 0.000 0.291 47 A C -1.753 175.739 177.584 -0.154 0.000 1.075 47 A CA -0.626 51.305 52.037 -0.177 0.000 0.671 47 A CB 0.897 19.812 19.000 -0.143 0.000 1.277 47 A HN 0.029 nan 8.150 nan 0.000 0.417 48 L N 0.237 121.390 121.223 -0.118 0.000 2.354 48 L HA 0.784 5.123 4.340 -0.000 0.000 0.264 48 L C -0.541 176.318 176.870 -0.017 0.000 1.008 48 L CA -0.786 53.994 54.840 -0.100 0.000 0.819 48 L CB 2.241 44.227 42.059 -0.121 0.000 1.339 48 L HN 0.825 nan 8.230 nan 0.000 0.420 49 E N 2.141 122.338 120.200 -0.006 0.000 2.199 49 E HA 0.703 5.053 4.350 -0.000 0.000 0.265 49 E C -1.738 174.842 176.600 -0.034 0.000 0.882 49 E CA -0.252 56.218 56.400 0.116 0.000 0.759 49 E CB 1.565 31.452 29.700 0.312 0.000 1.148 49 E HN 0.426 nan 8.360 nan 0.000 0.412 50 L N 3.251 124.461 121.223 -0.023 0.000 2.436 50 L HA 0.750 5.090 4.340 -0.000 0.000 0.268 50 L C 0.092 176.882 176.870 -0.133 0.000 0.974 50 L CA -1.031 53.656 54.840 -0.256 0.000 0.826 50 L CB 2.404 44.352 42.059 -0.186 0.000 1.291 50 L HN 0.686 nan 8.230 nan 0.000 0.406 51 G N 1.864 110.530 108.800 -0.223 0.000 2.417 51 G HA2 0.615 4.574 3.960 -0.000 0.000 0.334 51 G HA3 0.615 4.574 3.960 -0.000 0.000 0.334 51 G C -1.165 173.752 174.900 0.028 0.000 1.150 51 G CA -0.444 44.735 45.100 0.131 0.000 0.923 51 G HN 0.253 nan 8.290 nan 0.000 0.485 52 V N 2.816 122.781 119.914 0.085 0.000 2.398 52 V HA 0.312 4.432 4.120 -0.000 0.000 0.286 52 V C -1.922 174.233 176.094 0.101 0.000 1.026 52 V CA -1.417 60.912 62.300 0.049 0.000 0.868 52 V CB 1.909 33.791 31.823 0.098 0.000 0.982 52 V HN 0.580 nan 8.190 nan 0.000 0.443 53 P HA 0.126 nan 4.420 nan 0.000 0.264 53 P C -1.082 176.285 177.300 0.111 0.000 1.193 53 P CA 0.178 63.152 63.100 -0.211 0.000 0.763 53 P CB 0.127 31.349 31.700 -0.797 0.000 0.810 54 F N 2.432 122.479 119.950 0.162 0.000 2.556 54 F HA 0.301 4.827 4.527 -0.000 0.000 0.314 54 F C 1.246 177.254 175.800 0.346 0.000 1.106 54 F CA -1.089 57.066 58.000 0.259 0.000 0.911 54 F CB 1.471 40.522 39.000 0.085 0.000 1.190 54 F HN 0.307 nan 8.300 nan 0.000 0.448 55 S N 1.553 117.022 115.700 -0.386 0.000 2.419 55 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 55 S C 0.043 174.287 174.600 -0.594 0.000 1.016 55 S CA 1.393 59.296 58.200 -0.496 0.000 0.974 55 S CB -0.501 62.336 63.200 -0.605 0.000 0.786 55 S HN 0.666 nan 8.310 nan 0.000 0.492 56 D N 2.232 122.014 120.400 -1.031 0.000 2.502 56 D HA 0.291 4.930 4.640 -0.000 0.000 0.301 56 D C -2.835 173.244 176.300 -0.369 0.000 1.202 56 D CA -1.209 52.454 54.000 -0.562 0.000 0.878 56 D CB 1.286 41.812 40.800 -0.456 0.000 1.062 56 D HN 0.256 nan 8.370 nan 0.000 0.499 57 P HA 0.068 nan 4.420 nan 0.000 0.231 57 P C 0.829 178.025 177.300 -0.173 0.000 1.811 57 P CA -0.431 62.319 63.100 -0.584 0.000 1.051 57 P CB 0.044 31.656 31.700 -0.147 0.000 1.951 58 L N -1.203 119.951 121.223 -0.116 0.000 2.642 58 L HA 0.126 4.466 4.340 -0.000 0.000 0.236 58 L C 1.467 178.449 176.870 0.187 0.000 1.169 58 L CA 1.478 56.364 54.840 0.077 0.000 0.851 58 L CB -1.161 40.945 42.059 0.078 0.000 0.968 58 L HN 0.124 nan 8.230 nan 0.000 0.453 59 A N -2.073 120.953 122.820 0.344 0.000 2.508 59 A HA 0.277 4.597 4.320 -0.000 0.000 0.257 59 A C 0.259 177.961 177.584 0.198 0.000 1.226 59 A CA -0.344 51.853 52.037 0.267 0.000 0.947 59 A CB -0.077 19.076 19.000 0.255 0.000 1.079 59 A HN 0.379 nan 8.150 nan 0.000 0.531 60 D N 0.316 120.820 120.400 0.173 0.000 2.185 60 D HA 0.445 5.085 4.640 -0.000 0.000 0.247 60 D C 0.572 176.873 176.300 0.001 0.000 1.027 60 D CA 0.118 54.153 54.000 0.058 0.000 0.861 60 D CB 1.912 42.760 40.800 0.080 0.000 1.202 60 D HN 0.215 nan 8.370 nan 0.000 0.453 61 G N 1.514 110.273 108.800 -0.068 0.000 2.712 61 G HA2 0.113 4.073 3.960 -0.000 0.000 0.258 61 G HA3 0.113 4.073 3.960 -0.000 0.000 0.258 61 G C -1.554 173.320 174.900 -0.044 0.000 1.241 61 G CA -0.700 44.362 45.100 -0.064 0.000 0.923 61 G HN 0.264 nan 8.290 nan 0.000 0.548 62 P HA -0.047 nan 4.420 nan 0.000 0.218 62 P C 1.908 179.198 177.300 -0.016 0.000 1.149 62 P CA 1.350 64.439 63.100 -0.019 0.000 0.817 62 P CB 0.060 31.751 31.700 -0.015 0.000 0.785 63 T N -0.292 114.243 114.554 -0.031 0.000 2.737 63 T HA -0.058 4.292 4.350 -0.000 0.000 0.265 63 T C 1.801 176.504 174.700 0.005 0.000 1.038 63 T CA 1.080 63.169 62.100 -0.020 0.000 1.144 63 T CB -0.752 68.092 68.868 -0.040 0.000 0.866 63 T HN 0.065 nan 8.240 nan 0.000 0.434 64 I N 0.819 121.384 120.570 -0.007 0.000 2.286 64 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 64 I C 2.730 178.881 176.117 0.057 0.000 1.104 64 I CA 1.127 62.451 61.300 0.041 0.000 1.397 64 I CB -0.384 37.607 38.000 -0.014 0.000 1.072 64 I HN 0.261 nan 8.210 nan 0.000 0.417 65 Q N 0.670 120.490 119.800 0.033 0.000 2.096 65 Q HA -0.246 4.094 4.340 -0.000 0.000 0.208 65 Q C 1.962 177.990 176.000 0.046 0.000 0.993 65 Q CA 1.807 57.635 55.803 0.041 0.000 0.862 65 Q CB -0.223 28.528 28.738 0.021 0.000 0.915 65 Q HN 0.491 nan 8.270 nan 0.000 0.416 66 N N -0.235 118.484 118.700 0.032 0.000 2.309 66 N HA -0.078 4.662 4.740 -0.000 0.000 0.182 66 N C 1.531 177.062 175.510 0.036 0.000 1.018 66 N CA 1.095 54.164 53.050 0.032 0.000 0.876 66 N CB -0.137 38.360 38.487 0.018 0.000 0.972 66 N HN 0.251 nan 8.380 nan 0.000 0.434 67 A N 1.672 124.516 122.820 0.041 0.000 1.898 67 A HA -0.127 4.192 4.320 -0.000 0.000 0.216 67 A C 2.074 179.666 177.584 0.014 0.000 1.181 67 A CA 1.210 53.268 52.037 0.035 0.000 0.620 67 A CB -0.442 18.601 19.000 0.072 0.000 0.819 67 A HN 0.191 nan 8.150 nan 0.000 0.442 68 N N 0.228 118.946 118.700 0.030 0.000 2.104 68 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 68 N C 1.645 177.170 175.510 0.024 0.000 1.024 68 N CA 1.352 54.386 53.050 -0.027 0.000 0.853 68 N CB -0.483 38.042 38.487 0.064 0.000 1.008 68 N HN 0.502 nan 8.380 nan 0.000 0.424 69 L N 0.620 121.911 121.223 0.114 0.000 2.093 69 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 69 L C 2.431 179.373 176.870 0.121 0.000 1.085 69 L CA 0.888 55.835 54.840 0.178 0.000 0.755 69 L CB -0.227 41.897 42.059 0.109 0.000 0.904 69 L HN 0.159 nan 8.230 nan 0.000 0.435 70 R N -0.181 120.352 120.500 0.055 0.000 2.091 70 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 70 R C 2.386 178.695 176.300 0.015 0.000 1.136 70 R CA 1.472 57.592 56.100 0.033 0.000 0.959 70 R CB -0.425 29.882 30.300 0.011 0.000 0.856 70 R HN 0.352 nan 8.270 nan 0.000 0.437 71 A N 0.452 123.244 122.820 -0.046 0.000 1.933 71 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 71 A C 1.831 179.382 177.584 -0.056 0.000 1.175 71 A CA 1.131 53.104 52.037 -0.107 0.000 0.628 71 A CB -0.516 18.338 19.000 -0.243 0.000 0.814 71 A HN 0.187 nan 8.150 nan 0.000 0.444 72 F N 0.233 120.194 119.950 0.017 0.000 2.171 72 F HA -0.057 4.470 4.527 -0.000 0.000 0.300 72 F C 2.742 178.547 175.800 0.007 0.000 1.090 72 F CA 0.421 58.428 58.000 0.012 0.000 1.293 72 F CB -0.768 38.233 39.000 0.001 0.000 1.013 72 F HN 0.267 nan 8.300 nan 0.000 0.486 73 A N -0.327 122.604 122.820 0.184 0.000 1.972 73 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 73 A C 2.233 179.865 177.584 0.080 0.000 1.169 73 A CA 1.450 53.550 52.037 0.105 0.000 0.635 73 A CB -1.090 17.950 19.000 0.067 0.000 0.810 73 A HN 0.231 nan 8.150 nan 0.000 0.446 74 A N -1.814 121.046 122.820 0.066 0.000 2.259 74 A HA 0.426 4.745 4.320 -0.000 0.000 0.208 74 A C 1.668 179.287 177.584 0.058 0.000 1.201 74 A CA 1.114 53.179 52.037 0.046 0.000 0.824 74 A CB -0.952 18.059 19.000 0.018 0.000 0.838 74 A HN 1.844 nan 8.150 nan 0.000 0.485 75 G N -1.561 107.298 108.800 0.098 0.000 2.157 75 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.239 75 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.239 75 G C 0.221 175.186 174.900 0.108 0.000 0.982 75 G CA 0.031 45.195 45.100 0.106 0.000 0.650 75 G HN 0.736 nan 8.290 nan 0.000 0.527 76 V N 2.079 122.037 119.914 0.074 0.000 2.673 76 V HA 0.515 4.635 4.120 -0.000 0.000 0.303 76 V C 1.126 177.269 176.094 0.082 0.000 1.046 76 V CA 1.032 63.350 62.300 0.029 0.000 1.126 76 V CB 1.013 32.794 31.823 -0.071 0.000 0.934 76 V HN 0.888 nan 8.190 nan 0.000 0.487 77 T N 2.319 116.931 114.554 0.096 0.000 2.916 77 T HA 0.486 4.836 4.350 -0.000 0.000 0.292 77 T C -2.165 172.618 174.700 0.139 0.000 1.064 77 T CA -2.023 60.167 62.100 0.150 0.000 1.011 77 T CB 2.077 71.032 68.868 0.144 0.000 1.152 77 T HN 0.288 nan 8.240 nan 0.000 0.510 78 P HA -0.084 nan 4.420 nan 0.000 0.216 78 P C 1.732 179.192 177.300 0.267 0.000 1.153 78 P CA 1.847 65.092 63.100 0.241 0.000 0.858 78 P CB -0.283 31.587 31.700 0.283 0.000 0.789 79 A N -0.375 122.564 122.820 0.198 0.000 1.908 79 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 79 A C 2.194 179.873 177.584 0.158 0.000 1.181 79 A CA 1.815 53.956 52.037 0.173 0.000 0.627 79 A CB -1.351 17.709 19.000 0.099 0.000 0.818 79 A HN 0.245 nan 8.150 nan 0.000 0.445 80 Q N -1.345 118.521 119.800 0.110 0.000 2.167 80 Q HA -0.139 4.200 4.340 -0.000 0.000 0.202 80 Q C 2.231 178.262 176.000 0.051 0.000 0.970 80 Q CA 1.307 57.151 55.803 0.069 0.000 0.855 80 Q CB -0.419 28.348 28.738 0.048 0.000 0.911 80 Q HN 0.757 nan 8.270 nan 0.000 0.438 81 C N -0.269 119.064 119.300 0.054 0.000 2.425 81 C HA -0.110 4.349 4.460 -0.000 0.000 0.277 81 C C 2.219 177.147 174.990 -0.103 0.000 1.280 81 C CA 0.559 59.552 59.018 -0.041 0.000 1.744 81 C CB -0.879 26.822 27.740 -0.065 0.000 1.989 81 C HN 0.451 nan 8.230 nan 0.000 0.491 82 F N 1.129 121.075 119.950 -0.007 0.000 2.293 82 F HA -0.047 4.479 4.527 -0.000 0.000 0.297 82 F C 2.281 178.065 175.800 -0.026 0.000 1.089 82 F CA 1.378 59.359 58.000 -0.031 0.000 1.377 82 F CB -0.408 38.562 39.000 -0.050 0.000 1.051 82 F HN 0.312 nan 8.300 nan 0.000 0.511 83 E N -0.151 120.130 120.200 0.136 0.000 2.051 83 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 83 E C 2.186 178.801 176.600 0.025 0.000 0.991 83 E CA 1.615 58.057 56.400 0.070 0.000 0.799 83 E CB -0.259 29.474 29.700 0.054 0.000 0.748 83 E HN 0.403 nan 8.360 nan 0.000 0.449 84 M N 0.286 119.884 119.600 -0.002 0.000 2.132 84 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 84 M C 2.234 178.508 176.300 -0.043 0.000 1.065 84 M CA 1.200 56.484 55.300 -0.027 0.000 1.122 84 M CB -0.096 32.472 32.600 -0.052 0.000 1.365 84 M HN 0.112 nan 8.290 nan 0.000 0.411 85 L N -0.382 120.793 121.223 -0.081 0.000 2.012 85 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 85 L C 2.781 179.634 176.870 -0.028 0.000 1.073 85 L CA 1.347 56.126 54.840 -0.102 0.000 0.748 85 L CB -0.919 41.019 42.059 -0.203 0.000 0.891 85 L HN 0.305 nan 8.230 nan 0.000 0.431 86 A N -0.020 122.804 122.820 0.007 0.000 1.902 86 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 86 A C 2.252 179.840 177.584 0.006 0.000 1.181 86 A CA 1.450 53.498 52.037 0.018 0.000 0.623 86 A CB -0.685 18.335 19.000 0.034 0.000 0.818 86 A HN 0.374 nan 8.150 nan 0.000 0.443 87 L N -0.829 120.396 121.223 0.003 0.000 2.093 87 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 87 L C 2.465 179.340 176.870 0.009 0.000 1.085 87 L CA 1.038 55.878 54.840 -0.001 0.000 0.755 87 L CB -0.498 41.560 42.059 -0.001 0.000 0.904 87 L HN 0.380 nan 8.230 nan 0.000 0.435 88 I N -0.398 120.186 120.570 0.024 0.000 2.202 88 I HA -0.268 3.901 4.170 -0.000 0.000 0.242 88 I C 2.813 178.987 176.117 0.095 0.000 1.091 88 I CA 0.893 62.245 61.300 0.086 0.000 1.368 88 I CB -0.192 37.828 38.000 0.033 0.000 1.058 88 I HN 0.203 nan 8.210 nan 0.000 0.410 89 R N 1.356 121.877 120.500 0.036 0.000 2.092 89 R HA -0.187 4.153 4.340 -0.000 0.000 0.231 89 R C 2.019 178.319 176.300 0.001 0.000 1.119 89 R CA 1.619 57.734 56.100 0.025 0.000 0.970 89 R CB -0.592 29.713 30.300 0.008 0.000 0.864 89 R HN 0.376 nan 8.270 nan 0.000 0.440 90 E N 0.144 120.335 120.200 -0.015 0.000 2.204 90 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 90 E C 1.101 177.645 176.600 -0.092 0.000 0.990 90 E CA 1.139 57.514 56.400 -0.041 0.000 0.821 90 E CB 0.129 29.809 29.700 -0.033 0.000 0.750 90 E HN 0.346 nan 8.360 nan 0.000 0.477 91 K N -0.835 119.469 120.400 -0.160 0.000 2.314 91 K HA 0.028 4.348 4.320 -0.000 0.000 0.198 91 K C 0.076 176.332 176.600 -0.574 0.000 1.045 91 K CA 0.413 56.472 56.287 -0.380 0.000 0.988 91 K CB 0.404 32.575 32.500 -0.548 0.000 0.783 91 K HN 0.127 nan 8.250 nan 0.000 0.484 92 H N 0.401 119.450 119.070 -0.034 0.000 2.607 92 H HA 0.128 4.683 4.556 -0.000 0.000 0.248 92 H C -2.142 173.158 175.328 -0.047 0.000 1.355 92 H CA -1.698 54.325 56.048 -0.042 0.000 1.524 92 H CB 1.244 30.977 29.762 -0.049 0.000 1.563 92 H HN 0.006 nan 8.280 nan 0.000 0.509 93 P HA -0.089 nan 4.420 nan 0.000 0.223 93 P C 1.235 178.528 177.300 -0.012 0.000 1.151 93 P CA 0.984 64.083 63.100 -0.001 0.000 0.787 93 P CB 0.297 31.988 31.700 -0.015 0.000 0.788 94 T N -3.702 110.843 114.554 -0.015 0.000 2.990 94 T HA 0.175 4.525 4.350 -0.000 0.000 0.250 94 T C 1.013 175.654 174.700 -0.098 0.000 1.041 94 T CA -0.390 61.679 62.100 -0.052 0.000 1.010 94 T CB -0.579 68.261 68.868 -0.048 0.000 1.003 94 T HN 0.008 nan 8.240 nan 0.000 0.499 95 I N 3.886 124.407 120.570 -0.082 0.000 2.683 95 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 95 I C -2.567 173.416 176.117 -0.223 0.000 1.175 95 I CA -2.324 58.887 61.300 -0.149 0.000 1.429 95 I CB 1.002 38.922 38.000 -0.134 0.000 1.371 95 I HN -0.013 nan 8.210 nan 0.000 0.569 96 P HA 0.285 nan 4.420 nan 0.000 0.276 96 P C -0.976 176.154 177.300 -0.284 0.000 1.230 96 P CA 0.125 62.895 63.100 -0.550 0.000 0.776 96 P CB 0.568 31.542 31.700 -1.210 0.000 0.888 97 I N 2.583 123.044 120.570 -0.182 0.000 2.411 97 I HA 0.479 4.649 4.170 -0.000 0.000 0.284 97 I C 0.581 176.743 176.117 0.075 0.000 1.012 97 I CA -0.249 61.026 61.300 -0.042 0.000 1.119 97 I CB 1.815 39.782 38.000 -0.055 0.000 1.261 97 I HN 0.362 nan 8.210 nan 0.000 0.448 98 G N 6.837 115.737 108.800 0.167 0.000 2.448 98 G HA2 0.771 4.730 3.960 -0.000 0.000 0.324 98 G HA3 0.771 4.730 3.960 -0.000 0.000 0.324 98 G C -0.986 174.007 174.900 0.155 0.000 1.203 98 G CA -0.539 44.718 45.100 0.261 0.000 0.954 98 G HN 0.370 nan 8.290 nan 0.000 0.480 99 L N 1.276 122.589 121.223 0.151 0.000 2.334 99 L HA 0.528 4.867 4.340 -0.000 0.000 0.272 99 L C -0.545 176.407 176.870 0.138 0.000 1.020 99 L CA -1.081 53.823 54.840 0.106 0.000 0.812 99 L CB 2.116 44.231 42.059 0.094 0.000 1.264 99 L HN 0.174 nan 8.230 nan 0.000 0.439 100 L N 3.621 124.935 121.223 0.153 0.000 2.298 100 L HA 0.499 4.839 4.340 -0.000 0.000 0.284 100 L C -0.908 175.974 176.870 0.019 0.000 1.013 100 L CA -0.236 54.663 54.840 0.099 0.000 0.824 100 L CB 1.488 43.701 42.059 0.257 0.000 1.221 100 L HN 0.598 nan 8.230 nan 0.000 0.418 101 M N 4.258 123.794 119.600 -0.106 0.000 2.598 101 M HA 0.403 4.882 4.480 -0.000 0.000 0.317 101 M C -0.852 175.214 176.300 -0.390 0.000 1.179 101 M CA -0.604 54.604 55.300 -0.153 0.000 0.936 101 M CB 1.867 34.357 32.600 -0.184 0.000 1.713 101 M HN 0.297 nan 8.290 nan 0.000 0.460 102 Y N -0.308 119.827 120.300 -0.276 0.000 2.335 102 Y HA 0.426 4.975 4.550 -0.000 0.000 0.323 102 Y C 1.413 177.056 175.900 -0.427 0.000 1.224 102 Y CA 0.038 57.889 58.100 -0.416 0.000 1.241 102 Y CB 1.015 38.994 38.460 -0.803 0.000 1.235 102 Y HN 0.863 nan 8.280 nan 0.000 0.492 103 A N 1.600 124.295 122.820 -0.209 0.000 1.908 103 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 103 A C 1.921 179.491 177.584 -0.022 0.000 1.181 103 A CA 2.301 54.262 52.037 -0.127 0.000 0.627 103 A CB -0.694 18.240 19.000 -0.111 0.000 0.818 103 A HN 0.895 nan 8.150 nan 0.000 0.445 104 N N -0.095 118.535 118.700 -0.117 0.000 2.309 104 N HA -0.043 4.697 4.740 -0.000 0.000 0.182 104 N C 1.482 177.012 175.510 0.033 0.000 1.018 104 N CA 1.166 54.242 53.050 0.045 0.000 0.876 104 N CB -0.385 38.182 38.487 0.133 0.000 0.972 104 N HN 0.507 nan 8.380 nan 0.000 0.434 105 L N -0.849 120.294 121.223 -0.133 0.000 2.141 105 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 105 L C 1.880 178.590 176.870 -0.267 0.000 1.094 105 L CA 0.662 55.441 54.840 -0.101 0.000 0.763 105 L CB -0.316 41.706 42.059 -0.062 0.000 0.908 105 L HN 0.072 nan 8.230 nan 0.000 0.437 106 V N -1.305 118.378 119.914 -0.386 0.000 2.725 106 V HA -0.164 3.955 4.120 -0.000 0.000 0.247 106 V C 1.960 177.996 176.094 -0.097 0.000 1.058 106 V CA 1.133 63.021 62.300 -0.686 0.000 1.080 106 V CB -0.248 31.305 31.823 -0.450 0.000 0.713 106 V HN 0.317 nan 8.190 nan 0.000 0.465 107 F N 1.587 121.507 119.950 -0.049 0.000 2.569 107 F HA 0.083 4.610 4.527 -0.000 0.000 0.295 107 F C 2.035 177.836 175.800 0.001 0.000 1.115 107 F CA 0.806 58.805 58.000 -0.002 0.000 1.450 107 F CB -0.297 38.737 39.000 0.058 0.000 1.107 107 F HN 0.193 nan 8.300 nan 0.000 0.563 108 N N 1.048 119.799 118.700 0.084 0.000 2.036 108 N HA -0.261 4.479 4.740 -0.000 0.000 0.199 108 N C 0.603 176.065 175.510 -0.080 0.000 1.036 108 N CA 2.219 55.295 53.050 0.044 0.000 0.870 108 N CB -0.347 38.196 38.487 0.093 0.000 1.055 108 N HN 0.175 nan 8.380 nan 0.000 0.436 109 N N -0.332 118.322 118.700 -0.077 0.000 2.416 109 N HA 0.319 5.058 4.740 -0.000 0.000 0.267 109 N C -0.769 174.659 175.510 -0.137 0.000 1.294 109 N CA 0.620 53.610 53.050 -0.101 0.000 0.891 109 N CB 0.815 39.278 38.487 -0.040 0.000 1.238 109 N HN 0.427 nan 8.380 nan 0.000 0.508 110 G N 0.349 109.011 108.800 -0.229 0.000 3.055 110 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.685 110 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.685 110 G C 0.541 175.382 174.900 -0.097 0.000 1.212 110 G CA -0.833 44.133 45.100 -0.223 0.000 0.822 110 G HN 0.111 nan 8.290 nan 0.000 0.610 111 I N 0.920 121.425 120.570 -0.109 0.000 2.277 111 I HA -0.038 4.131 4.170 -0.000 0.000 0.243 111 I C 2.442 178.658 176.117 0.165 0.000 1.094 111 I CA 1.437 62.753 61.300 0.027 0.000 1.393 111 I CB -0.170 37.766 38.000 -0.107 0.000 1.078 111 I HN 0.704 nan 8.210 nan 0.000 0.417 112 D N 1.017 121.468 120.400 0.085 0.000 2.116 112 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 112 D C 2.192 178.478 176.300 -0.024 0.000 0.998 112 D CA 1.651 55.713 54.000 0.103 0.000 0.836 112 D CB 0.027 40.896 40.800 0.114 0.000 0.951 112 D HN 0.331 nan 8.370 nan 0.000 0.449 113 A N -0.658 122.142 122.820 -0.034 0.000 2.019 113 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 113 A C 1.998 179.495 177.584 -0.144 0.000 1.164 113 A CA 0.925 52.904 52.037 -0.098 0.000 0.644 113 A CB -0.926 18.030 19.000 -0.073 0.000 0.805 113 A HN 0.424 nan 8.150 nan 0.000 0.449 114 F N -0.874 118.959 119.950 -0.195 0.000 2.146 114 F HA -0.100 4.427 4.527 -0.001 0.000 0.298 114 F C 1.937 177.555 175.800 -0.303 0.000 1.096 114 F CA 1.391 59.234 58.000 -0.261 0.000 1.275 114 F CB -0.298 38.543 39.000 -0.265 0.000 1.008 114 F HN 0.297 nan 8.300 nan 0.000 0.480 115 Y N -0.127 120.074 120.300 -0.165 0.000 2.337 115 Y HA 0.049 4.599 4.550 -0.000 0.000 0.293 115 Y C 2.555 178.149 175.900 -0.511 0.000 1.123 115 Y CA 0.997 58.960 58.100 -0.227 0.000 1.201 115 Y CB -1.063 37.365 38.460 -0.054 0.000 1.011 115 Y HN 0.122 nan 8.280 nan 0.000 0.545 116 A N 0.276 122.680 122.820 -0.693 0.000 1.940 116 A HA -0.261 4.058 4.320 -0.000 0.000 0.219 116 A C 2.176 179.608 177.584 -0.252 0.000 1.176 116 A CA 2.036 53.823 52.037 -0.417 0.000 0.631 116 A CB -0.583 18.245 19.000 -0.287 0.000 0.814 116 A HN 0.353 nan 8.150 nan 0.000 0.446 117 R N -0.409 119.868 120.500 -0.373 0.000 2.115 117 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 117 R C 1.935 178.079 176.300 -0.261 0.000 1.111 117 R CA 2.025 57.869 56.100 -0.427 0.000 0.976 117 R CB -1.353 28.472 30.300 -0.792 0.000 0.870 117 R HN 0.528 nan 8.270 nan 0.000 0.445 118 C N 0.294 119.420 119.300 -0.290 0.000 2.429 118 C HA -0.041 4.419 4.460 -0.000 0.000 0.277 118 C C 2.459 177.474 174.990 0.041 0.000 1.262 118 C CA 1.049 60.060 59.018 -0.013 0.000 1.733 118 C CB -0.778 26.907 27.740 -0.092 0.000 2.010 118 C HN 0.658 nan 8.230 nan 0.000 0.483 119 E N 0.534 120.750 120.200 0.028 0.000 2.058 119 E HA -0.310 4.040 4.350 -0.000 0.000 0.194 119 E C 2.248 178.878 176.600 0.049 0.000 0.997 119 E CA 1.451 57.898 56.400 0.078 0.000 0.801 119 E CB -0.338 29.442 29.700 0.133 0.000 0.746 119 E HN 0.704 nan 8.360 nan 0.000 0.450 120 Q N 0.368 120.178 119.800 0.016 0.000 2.135 120 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 120 Q C 2.013 178.032 176.000 0.031 0.000 0.981 120 Q CA 2.104 57.916 55.803 0.014 0.000 0.856 120 Q CB 0.051 28.773 28.738 -0.027 0.000 0.902 120 Q HN 0.378 nan 8.270 nan 0.000 0.425 121 V N -4.314 115.639 119.914 0.066 0.000 3.647 121 V HA 0.434 4.554 4.120 -0.000 0.000 0.279 121 V C 1.085 177.209 176.094 0.049 0.000 1.314 121 V CA 0.624 62.971 62.300 0.077 0.000 1.125 121 V CB 0.172 32.099 31.823 0.173 0.000 0.907 121 V HN 0.422 nan 8.190 nan 0.000 0.434 122 G N -0.052 108.777 108.800 0.049 0.000 2.159 122 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.227 122 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.227 122 G C 0.074 174.988 174.900 0.024 0.000 0.986 122 G CA -0.049 45.070 45.100 0.032 0.000 0.651 122 G HN 0.615 nan 8.290 nan 0.000 0.523 123 V N 1.053 120.988 119.914 0.036 0.000 2.843 123 V HA 0.270 4.390 4.120 -0.000 0.000 0.305 123 V C 1.095 177.241 176.094 0.088 0.000 1.065 123 V CA 0.977 63.304 62.300 0.044 0.000 1.116 123 V CB 1.358 33.200 31.823 0.031 0.000 0.968 123 V HN 0.328 nan 8.190 nan 0.000 0.487 124 D N 0.738 121.210 120.400 0.119 0.000 2.454 124 D HA 0.129 4.769 4.640 -0.000 0.000 0.219 124 D C 0.488 176.992 176.300 0.341 0.000 1.081 124 D CA 0.580 54.696 54.000 0.193 0.000 0.867 124 D CB 0.999 41.843 40.800 0.074 0.000 1.054 124 D HN 0.672 nan 8.370 nan 0.000 0.500 125 S N -0.341 115.566 115.700 0.344 0.000 2.579 125 S HA 0.675 5.145 4.470 -0.000 0.000 0.272 125 S C -0.897 173.838 174.600 0.225 0.000 1.141 125 S CA -0.748 57.626 58.200 0.290 0.000 0.843 125 S CB 2.879 66.226 63.200 0.246 0.000 1.122 125 S HN -0.152 nan 8.310 nan 0.000 0.468 126 V N 1.577 121.601 119.914 0.185 0.000 2.777 126 V HA 0.564 4.684 4.120 -0.000 0.000 0.306 126 V C -1.208 174.895 176.094 0.016 0.000 1.112 126 V CA -0.640 61.757 62.300 0.162 0.000 0.917 126 V CB 1.840 33.860 31.823 0.327 0.000 1.018 126 V HN 0.951 nan 8.190 nan 0.000 0.426 127 L N 5.248 126.450 121.223 -0.037 0.000 2.333 127 L HA 0.720 5.059 4.340 -0.000 0.000 0.280 127 L C -1.002 175.745 176.870 -0.206 0.000 1.004 127 L CA -0.576 54.156 54.840 -0.180 0.000 0.820 127 L CB 1.855 43.852 42.059 -0.103 0.000 1.247 127 L HN 0.479 nan 8.230 nan 0.000 0.416 128 V N 5.753 125.501 119.914 -0.277 0.000 2.333 128 V HA 0.271 4.391 4.120 -0.000 0.000 0.274 128 V C 1.101 176.975 176.094 -0.367 0.000 1.028 128 V CA 0.181 62.272 62.300 -0.349 0.000 0.851 128 V CB 0.973 32.531 31.823 -0.442 0.000 1.000 128 V HN 1.005 nan 8.190 nan 0.000 0.456 129 A N 4.002 126.535 122.820 -0.478 0.000 1.969 129 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 129 A C 1.450 178.867 177.584 -0.279 0.000 1.169 129 A CA 1.549 53.327 52.037 -0.431 0.000 0.635 129 A CB -0.169 18.426 19.000 -0.676 0.000 0.810 129 A HN 0.887 nan 8.150 nan 0.000 0.445 130 D N -0.838 119.407 120.400 -0.258 0.000 2.491 130 D HA 0.226 4.865 4.640 -0.000 0.000 0.228 130 D C -0.426 175.784 176.300 -0.149 0.000 1.183 130 D CA -0.201 53.729 54.000 -0.118 0.000 0.827 130 D CB -0.211 40.606 40.800 0.029 0.000 0.989 130 D HN 0.039 nan 8.370 nan 0.000 0.494 131 V N 2.869 122.646 119.914 -0.229 0.000 2.313 131 V HA 0.314 4.433 4.120 -0.000 0.000 0.278 131 V C -1.951 174.102 176.094 -0.067 0.000 1.017 131 V CA -1.326 60.839 62.300 -0.226 0.000 0.823 131 V CB 1.604 33.105 31.823 -0.538 0.000 1.010 131 V HN 0.131 nan 8.190 nan 0.000 0.443 132 P HA 0.158 nan 4.420 nan 0.000 0.274 132 P C 1.308 178.628 177.300 0.034 0.000 1.256 132 P CA -0.190 62.917 63.100 0.013 0.000 0.795 132 P CB 1.260 32.953 31.700 -0.010 0.000 1.038 133 V N -1.200 118.690 119.914 -0.041 0.000 2.453 133 V HA -0.270 3.850 4.120 -0.000 0.000 0.252 133 V C 1.777 177.878 176.094 0.011 0.000 1.068 133 V CA 2.051 64.289 62.300 -0.103 0.000 1.070 133 V CB -1.786 29.901 31.823 -0.226 0.000 0.664 133 V HN 0.373 nan 8.190 nan 0.000 0.461 134 E N 0.363 120.569 120.200 0.010 0.000 2.338 134 E HA -0.056 4.294 4.350 -0.000 0.000 0.197 134 E C 1.899 178.525 176.600 0.043 0.000 1.007 134 E CA 0.976 57.393 56.400 0.028 0.000 0.849 134 E CB -0.174 29.532 29.700 0.009 0.000 0.774 134 E HN 0.681 nan 8.360 nan 0.000 0.506 135 E N -0.758 119.474 120.200 0.053 0.000 2.548 135 E HA 0.100 4.449 4.350 -0.000 0.000 0.206 135 E C 0.723 177.430 176.600 0.178 0.000 1.005 135 E CA 0.176 56.631 56.400 0.092 0.000 0.951 135 E CB 0.729 30.469 29.700 0.067 0.000 1.035 135 E HN 0.211 nan 8.360 nan 0.000 0.470 136 S N -0.699 115.093 115.700 0.153 0.000 2.575 136 S HA 0.223 4.692 4.470 -0.000 0.000 0.215 136 S C 1.998 176.749 174.600 0.252 0.000 0.966 136 S CA 0.368 58.735 58.200 0.279 0.000 0.911 136 S CB 0.410 63.805 63.200 0.324 0.000 0.780 136 S HN 0.169 nan 8.310 nan 0.000 0.514 137 A N 3.969 126.852 122.820 0.105 0.000 1.869 137 A HA -0.059 4.260 4.320 -0.000 0.000 0.218 137 A C 0.402 178.003 177.584 0.028 0.000 1.203 137 A CA 1.950 53.982 52.037 -0.008 0.000 0.638 137 A CB -1.918 17.055 19.000 -0.046 0.000 0.831 137 A HN 0.589 nan 8.150 nan 0.000 0.450 138 P HA -0.114 nan 4.420 nan 0.000 0.220 138 P C 1.136 178.368 177.300 -0.114 0.000 1.148 138 P CA 1.054 64.110 63.100 -0.074 0.000 0.803 138 P CB -0.227 31.359 31.700 -0.191 0.000 0.782 139 F N 1.292 121.275 119.950 0.054 0.000 2.149 139 F HA -0.013 4.514 4.527 -0.000 0.000 0.294 139 F C 2.870 178.580 175.800 -0.150 0.000 1.095 139 F CA 1.066 59.104 58.000 0.064 0.000 1.276 139 F CB -0.802 38.283 39.000 0.143 0.000 1.023 139 F HN -0.161 nan 8.300 nan 0.000 0.480 140 R N 0.706 121.304 120.500 0.165 0.000 2.073 140 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 140 R C 1.818 178.072 176.300 -0.076 0.000 1.134 140 R CA 1.826 57.953 56.100 0.044 0.000 0.952 140 R CB -1.095 29.308 30.300 0.173 0.000 0.850 140 R HN 0.296 nan 8.270 nan 0.000 0.433 141 Q N 0.731 120.489 119.800 -0.069 0.000 2.084 141 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 141 Q C 2.336 178.277 176.000 -0.097 0.000 0.978 141 Q CA 2.004 57.761 55.803 -0.077 0.000 0.844 141 Q CB -0.147 28.553 28.738 -0.062 0.000 0.898 141 Q HN 0.579 nan 8.270 nan 0.000 0.426 142 A N 0.705 123.438 122.820 -0.146 0.000 1.897 142 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 142 A C 2.234 179.691 177.584 -0.211 0.000 1.181 142 A CA 1.288 53.261 52.037 -0.105 0.000 0.620 142 A CB -0.740 18.196 19.000 -0.107 0.000 0.821 142 A HN 0.379 nan 8.150 nan 0.000 0.443 143 A N 0.305 122.736 122.820 -0.647 0.000 1.845 143 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 143 A C 2.110 179.635 177.584 -0.099 0.000 1.195 143 A CA 1.523 53.171 52.037 -0.648 0.000 0.616 143 A CB -0.916 17.846 19.000 -0.396 0.000 0.832 143 A HN 0.475 nan 8.150 nan 0.000 0.443 144 L N -0.856 120.318 121.223 -0.082 0.000 2.040 144 L HA -0.362 3.978 4.340 -0.000 0.000 0.228 144 L C 2.811 179.660 176.870 -0.035 0.000 1.092 144 L CA 2.310 57.133 54.840 -0.027 0.000 0.805 144 L CB -0.721 41.326 42.059 -0.020 0.000 0.905 144 L HN 0.401 nan 8.230 nan 0.000 0.443 145 R N -0.992 119.464 120.500 -0.074 0.000 2.159 145 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 145 R C 1.317 177.439 176.300 -0.297 0.000 1.131 145 R CA 1.296 57.282 56.100 -0.190 0.000 0.982 145 R CB -0.371 29.764 30.300 -0.274 0.000 0.868 145 R HN 0.557 nan 8.270 nan 0.000 0.453 146 H N -0.338 118.742 119.070 0.016 0.000 2.505 146 H HA 0.239 4.794 4.556 -0.000 0.000 0.286 146 H C -0.304 175.063 175.328 0.065 0.000 1.072 146 H CA -0.411 55.668 56.048 0.052 0.000 1.141 146 H CB 0.318 30.142 29.762 0.104 0.000 1.550 146 H HN 0.094 nan 8.280 nan 0.000 0.547 147 N N 0.924 119.690 118.700 0.110 0.000 2.783 147 N HA -0.150 4.590 4.740 -0.000 0.000 0.247 147 N C -1.065 174.529 175.510 0.141 0.000 1.089 147 N CA 0.499 53.608 53.050 0.099 0.000 0.690 147 N CB -0.967 37.569 38.487 0.081 0.000 0.991 147 N HN 0.291 nan 8.380 nan 0.000 0.552 148 I N 0.215 120.880 120.570 0.158 0.000 2.545 148 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 148 I C 0.478 176.683 176.117 0.148 0.000 1.040 148 I CA -1.143 60.277 61.300 0.200 0.000 1.068 148 I CB 1.827 40.017 38.000 0.316 0.000 1.251 148 I HN 0.117 nan 8.210 nan 0.000 0.424 149 A N 8.785 131.700 122.820 0.158 0.000 2.328 149 A HA 0.675 4.995 4.320 -0.000 0.000 0.284 149 A C -2.402 175.189 177.584 0.012 0.000 1.160 149 A CA -1.175 50.912 52.037 0.082 0.000 0.818 149 A CB -0.051 18.993 19.000 0.074 0.000 1.087 149 A HN 0.384 nan 8.150 nan 0.000 0.504 150 P HA 0.293 nan 4.420 nan 0.000 0.287 150 P C -0.718 176.308 177.300 -0.456 0.000 1.294 150 P CA -0.076 62.895 63.100 -0.215 0.000 0.776 150 P CB 0.886 32.487 31.700 -0.165 0.000 0.889 151 I N 4.589 124.825 120.570 -0.558 0.000 2.385 151 I HA 0.352 4.522 4.170 -0.000 0.000 0.294 151 I C 0.385 176.035 176.117 -0.778 0.000 0.988 151 I CA -0.564 60.371 61.300 -0.608 0.000 1.265 151 I CB -0.065 37.592 38.000 -0.572 0.000 1.388 151 I HN 0.211 nan 8.210 nan 0.000 0.480 152 F N 5.271 125.132 119.950 -0.148 0.000 2.508 152 F HA 0.511 5.038 4.527 -0.000 0.000 0.325 152 F C 0.529 176.281 175.800 -0.080 0.000 1.090 152 F CA -0.741 57.202 58.000 -0.096 0.000 0.945 152 F CB 1.382 40.350 39.000 -0.053 0.000 1.156 152 F HN 0.192 nan 8.300 nan 0.000 0.463 153 I N 2.562 123.188 120.570 0.094 0.000 2.474 153 I HA 0.131 4.301 4.170 -0.000 0.000 0.287 153 I C -0.325 175.809 176.117 0.029 0.000 1.048 153 I CA -0.225 61.080 61.300 0.008 0.000 1.383 153 I CB 0.828 38.721 38.000 -0.179 0.000 1.412 153 I HN 0.544 nan 8.210 nan 0.000 0.531 154 C N 9.599 128.918 119.300 0.032 0.000 2.271 154 C HA 0.584 5.044 4.460 -0.000 0.000 0.323 154 C C -2.228 172.747 174.990 -0.024 0.000 1.245 154 C CA -1.942 57.079 59.018 0.005 0.000 1.548 154 C CB 0.252 28.000 27.740 0.014 0.000 2.214 154 C HN 0.492 nan 8.230 nan 0.000 0.477 155 P HA 0.365 nan 4.420 nan 0.000 0.278 155 P C -2.277 175.008 177.300 -0.025 0.000 1.266 155 P CA -1.454 61.612 63.100 -0.056 0.000 0.807 155 P CB 0.398 32.068 31.700 -0.050 0.000 1.094 156 P HA -0.043 nan 4.420 nan 0.000 0.241 156 P C 0.294 177.607 177.300 0.022 0.000 1.191 156 P CA 1.178 64.281 63.100 0.005 0.000 0.771 156 P CB -0.240 31.464 31.700 0.006 0.000 0.929 157 N N -0.818 117.890 118.700 0.014 0.000 2.282 157 N HA 0.211 4.951 4.740 -0.000 0.000 0.240 157 N C 0.040 175.563 175.510 0.022 0.000 1.182 157 N CA -0.791 52.272 53.050 0.020 0.000 0.874 157 N CB -0.531 37.961 38.487 0.008 0.000 1.126 157 N HN -0.121 nan 8.380 nan 0.000 0.516 158 A N 1.205 124.038 122.820 0.022 0.000 2.545 158 A HA 0.196 4.516 4.320 -0.000 0.000 0.253 158 A C 0.358 177.964 177.584 0.036 0.000 1.074 158 A CA -0.233 51.812 52.037 0.013 0.000 0.760 158 A CB -0.270 18.729 19.000 -0.002 0.000 1.005 158 A HN 0.578 nan 8.150 nan 0.000 0.506 159 D N 1.751 122.162 120.400 0.018 0.000 2.369 159 D HA -0.015 4.625 4.640 -0.000 0.000 0.241 159 D C 0.627 176.945 176.300 0.030 0.000 1.271 159 D CA 0.158 54.175 54.000 0.028 0.000 0.942 159 D CB 0.303 41.109 40.800 0.010 0.000 1.129 159 D HN 0.518 nan 8.370 nan 0.000 0.476 160 D N -0.961 119.466 120.400 0.045 0.000 2.144 160 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 160 D C 1.068 177.339 176.300 -0.049 0.000 0.984 160 D CA 1.226 55.255 54.000 0.049 0.000 0.834 160 D CB 0.020 40.867 40.800 0.078 0.000 0.955 160 D HN 0.351 nan 8.370 nan 0.000 0.465 161 D N -0.499 119.861 120.400 -0.067 0.000 2.104 161 D HA -0.141 4.498 4.640 -0.000 0.000 0.194 161 D C 1.895 178.103 176.300 -0.153 0.000 0.994 161 D CA 0.558 54.487 54.000 -0.118 0.000 0.830 161 D CB -0.322 40.425 40.800 -0.090 0.000 0.959 161 D HN 0.208 nan 8.370 nan 0.000 0.452 162 L N 0.362 121.515 121.223 -0.116 0.000 2.056 162 L HA -0.022 4.317 4.340 -0.000 0.000 0.207 162 L C 2.092 178.876 176.870 -0.143 0.000 1.078 162 L CA 1.249 56.007 54.840 -0.138 0.000 0.749 162 L CB -0.603 41.403 42.059 -0.088 0.000 0.901 162 L HN 0.052 nan 8.230 nan 0.000 0.433 163 L N -0.728 120.452 121.223 -0.072 0.000 2.043 163 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 163 L C 2.788 179.608 176.870 -0.083 0.000 1.075 163 L CA 1.531 56.361 54.840 -0.018 0.000 0.752 163 L CB -0.471 41.653 42.059 0.108 0.000 0.891 163 L HN 0.277 nan 8.230 nan 0.000 0.432 164 R N -0.798 119.559 120.500 -0.239 0.000 2.075 164 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 164 R C 2.324 178.406 176.300 -0.363 0.000 1.126 164 R CA 1.286 57.132 56.100 -0.424 0.000 0.963 164 R CB -0.227 29.768 30.300 -0.508 0.000 0.858 164 R HN 0.505 nan 8.270 nan 0.000 0.435 165 Q N 0.013 119.564 119.800 -0.415 0.000 2.020 165 Q HA -0.090 4.250 4.340 -0.000 0.000 0.198 165 Q C 2.247 177.833 176.000 -0.690 0.000 0.974 165 Q CA 1.348 56.715 55.803 -0.727 0.000 0.829 165 Q CB -0.002 28.317 28.738 -0.697 0.000 0.894 165 Q HN 0.133 nan 8.270 nan 0.000 0.433 166 V N 1.207 120.876 119.914 -0.408 0.000 2.392 166 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 166 V C 2.236 178.273 176.094 -0.096 0.000 1.059 166 V CA 1.910 64.056 62.300 -0.256 0.000 1.051 166 V CB -0.941 30.821 31.823 -0.101 0.000 0.658 166 V HN 0.398 nan 8.190 nan 0.000 0.455 167 A N -0.979 121.786 122.820 -0.091 0.000 1.930 167 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 167 A C 2.539 180.128 177.584 0.008 0.000 1.175 167 A CA 2.043 54.085 52.037 0.009 0.000 0.627 167 A CB -0.584 18.460 19.000 0.073 0.000 0.815 167 A HN 0.490 nan 8.150 nan 0.000 0.443 168 S N -1.620 114.033 115.700 -0.078 0.000 2.357 168 S HA -0.085 4.385 4.470 -0.000 0.000 0.221 168 S C 1.912 176.609 174.600 0.160 0.000 1.031 168 S CA 1.271 59.468 58.200 -0.006 0.000 0.982 168 S CB -0.442 62.698 63.200 -0.099 0.000 0.853 168 S HN 0.570 nan 8.310 nan 0.000 0.458 169 Y N 1.775 122.051 120.300 -0.041 0.000 2.395 169 Y HA 0.346 4.895 4.550 -0.000 0.000 0.293 169 Y C 1.746 177.778 175.900 0.219 0.000 1.123 169 Y CA -0.497 57.619 58.100 0.026 0.000 1.227 169 Y CB -1.392 36.922 38.460 -0.243 0.000 1.012 169 Y HN 0.281 nan 8.280 nan 0.000 0.552 170 G N 0.666 109.712 108.800 0.410 0.000 2.562 170 G HA2 0.537 4.497 3.960 -0.000 0.000 0.275 170 G HA3 0.537 4.497 3.960 -0.000 0.000 0.275 170 G C -0.046 174.945 174.900 0.150 0.000 1.196 170 G CA -0.451 44.868 45.100 0.365 0.000 0.908 170 G HN -0.069 nan 8.290 nan 0.000 0.524 171 R N -1.373 119.157 120.500 0.050 0.000 2.781 171 R HA 0.610 4.950 4.340 -0.000 0.000 0.269 171 R C 0.715 176.985 176.300 -0.050 0.000 1.025 171 R CA 0.090 56.208 56.100 0.030 0.000 0.914 171 R CB 1.088 31.426 30.300 0.063 0.000 1.236 171 R HN 1.371 nan 8.270 nan 0.000 0.465 172 G N 0.536 109.342 108.800 0.011 0.000 5.426 172 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.297 172 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.297 172 G C -0.593 174.311 174.900 0.006 0.000 1.422 172 G CA 0.904 45.952 45.100 -0.086 0.000 0.938 172 G HN 0.749 nan 8.290 nan 0.000 0.754 173 Y N -1.190 118.985 120.300 -0.207 0.000 2.655 173 Y HA 0.783 5.333 4.550 -0.001 0.000 0.336 173 Y C -0.419 175.449 175.900 -0.054 0.000 1.154 173 Y CA -0.533 57.508 58.100 -0.098 0.000 1.055 173 Y CB 0.943 39.382 38.460 -0.034 0.000 1.295 173 Y HN 0.316 nan 8.280 nan 0.000 0.465 174 T N 2.338 116.930 114.554 0.063 0.000 2.794 174 T HA 0.239 4.589 4.350 -0.000 0.000 0.280 174 T C -1.773 173.033 174.700 0.177 0.000 0.987 174 T CA -0.330 61.784 62.100 0.023 0.000 0.993 174 T CB 0.344 69.229 68.868 0.029 0.000 0.939 174 T HN 0.568 nan 8.240 nan 0.000 0.449 175 Y N 4.253 124.569 120.300 0.028 0.000 2.425 175 Y HA 0.546 5.096 4.550 -0.000 0.000 0.347 175 Y C -0.823 175.091 175.900 0.023 0.000 0.976 175 Y CA -1.475 56.709 58.100 0.141 0.000 1.190 175 Y CB 0.384 38.896 38.460 0.087 0.000 1.136 175 Y HN 0.440 nan 8.280 nan 0.000 0.517 176 L N 8.197 129.485 121.223 0.109 0.000 2.316 176 L HA 0.460 4.800 4.340 -0.000 0.000 0.280 176 L C -1.641 175.265 176.870 0.060 0.000 1.006 176 L CA -0.806 54.073 54.840 0.064 0.000 0.836 176 L CB 1.026 43.082 42.059 -0.006 0.000 1.221 176 L HN 0.667 nan 8.230 nan 0.000 0.418 177 L N 4.852 126.102 121.223 0.046 0.000 2.331 177 L HA 0.588 4.928 4.340 -0.000 0.000 0.278 177 L C 0.463 177.305 176.870 -0.046 0.000 1.106 177 L CA 0.509 55.305 54.840 -0.073 0.000 0.824 177 L CB 1.166 43.042 42.059 -0.305 0.000 1.142 177 L HN 0.850 nan 8.230 nan 0.000 0.443 191 L N 0.390 121.624 121.223 0.017 0.000 1.990 191 L HA -0.016 4.323 4.340 -0.000 0.000 0.618 191 L C -2.640 174.268 176.870 0.064 0.000 1.001 191 L CA 0.461 55.321 54.840 0.034 0.000 1.310 191 L CB -1.686 40.404 42.059 0.052 0.000 2.076 191 L HN 0.644 nan 8.230 nan 0.000 1.017 192 P HA 0.080 nan 4.420 nan 0.000 0.266 192 P C 1.510 178.890 177.300 0.132 0.000 1.195 192 P CA -0.246 62.918 63.100 0.107 0.000 0.768 192 P CB 0.833 32.597 31.700 0.108 0.000 0.838 193 L N 2.040 123.325 121.223 0.104 0.000 2.043 193 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 193 L C 2.223 179.071 176.870 -0.038 0.000 1.075 193 L CA 2.090 56.922 54.840 -0.014 0.000 0.752 193 L CB -0.662 41.311 42.059 -0.143 0.000 0.891 193 L HN 0.545 nan 8.230 nan 0.000 0.432 194 H N -2.604 116.485 119.070 0.032 0.000 2.428 194 H HA -0.150 4.406 4.556 -0.000 0.000 0.296 194 H C 2.228 177.574 175.328 0.029 0.000 1.062 194 H CA 1.350 57.408 56.048 0.016 0.000 1.350 194 H CB 0.003 29.774 29.762 0.016 0.000 1.403 194 H HN 0.350 nan 8.280 nan 0.000 0.533 195 H N -0.028 119.074 119.070 0.053 0.000 2.363 195 H HA -0.087 4.469 4.556 -0.001 0.000 0.301 195 H C 1.655 176.964 175.328 -0.032 0.000 1.074 195 H CA 0.905 56.955 56.048 0.004 0.000 1.354 195 H CB 0.142 29.908 29.762 0.008 0.000 1.397 195 H HN 0.207 nan 8.280 nan 0.000 0.516 196 L N 1.189 122.353 121.223 -0.098 0.000 2.044 196 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 196 L C 2.745 179.507 176.870 -0.180 0.000 1.075 196 L CA 1.033 55.779 54.840 -0.158 0.000 0.747 196 L CB -1.041 40.996 42.059 -0.037 0.000 0.903 196 L HN 0.312 nan 8.230 nan 0.000 0.435 197 I N -0.521 119.966 120.570 -0.139 0.000 2.208 197 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 197 I C 2.334 178.349 176.117 -0.171 0.000 1.097 197 I CA 1.117 62.331 61.300 -0.143 0.000 1.363 197 I CB -0.189 37.726 38.000 -0.142 0.000 1.051 197 I HN 0.304 nan 8.210 nan 0.000 0.413 198 E N 0.732 120.821 120.200 -0.184 0.000 2.107 198 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 198 E C 2.103 178.516 176.600 -0.312 0.000 0.982 198 E CA 0.824 57.103 56.400 -0.203 0.000 0.809 198 E CB -0.221 29.390 29.700 -0.149 0.000 0.756 198 E HN 0.446 nan 8.360 nan 0.000 0.459 199 K N 0.692 120.852 120.400 -0.399 0.000 2.097 199 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 199 K C 2.380 178.677 176.600 -0.506 0.000 1.050 199 K CA 0.510 56.460 56.287 -0.562 0.000 0.938 199 K CB -0.204 31.968 32.500 -0.545 0.000 0.718 199 K HN 0.153 nan 8.250 nan 0.000 0.442 200 L N 0.971 122.035 121.223 -0.265 0.000 2.093 200 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 200 L C 2.375 179.145 176.870 -0.167 0.000 1.085 200 L CA 1.253 56.016 54.840 -0.128 0.000 0.755 200 L CB -0.273 41.733 42.059 -0.088 0.000 0.904 200 L HN 0.107 nan 8.230 nan 0.000 0.435 201 K N -0.084 120.186 120.400 -0.216 0.000 2.057 201 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 201 K C 2.022 178.415 176.600 -0.345 0.000 1.049 201 K CA 1.511 57.662 56.287 -0.227 0.000 0.931 201 K CB -0.145 32.240 32.500 -0.191 0.000 0.714 201 K HN 0.298 nan 8.250 nan 0.000 0.440 202 E N 0.146 120.089 120.200 -0.428 0.000 2.085 202 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 202 E C 0.888 177.214 176.600 -0.457 0.000 0.994 202 E CA 1.219 57.311 56.400 -0.513 0.000 0.801 202 E CB 0.074 29.370 29.700 -0.673 0.000 0.743 202 E HN 0.319 nan 8.360 nan 0.000 0.453 203 Y N -0.283 119.904 120.300 -0.188 0.000 2.470 203 Y HA 0.145 4.695 4.550 -0.000 0.000 0.284 203 Y C -0.258 175.676 175.900 0.057 0.000 1.188 203 Y CA 0.406 58.476 58.100 -0.049 0.000 1.269 203 Y CB -0.634 37.798 38.460 -0.046 0.000 1.094 203 Y HN 0.148 nan 8.280 nan 0.000 0.518 204 H N -1.614 117.494 119.070 0.063 0.000 2.756 204 H HA -0.085 4.470 4.556 -0.000 0.000 0.315 204 H C 0.737 176.083 175.328 0.030 0.000 1.210 204 H CA -0.024 56.042 56.048 0.029 0.000 1.150 204 H CB -1.387 28.399 29.762 0.039 0.000 1.463 204 H HN 0.390 nan 8.280 nan 0.000 0.427 205 A N 0.447 123.329 122.820 0.104 0.000 2.366 205 A HA 0.694 5.014 4.320 -0.000 0.000 0.249 205 A C 1.073 178.675 177.584 0.030 0.000 1.084 205 A CA -0.069 52.007 52.037 0.064 0.000 0.794 205 A CB 0.333 19.351 19.000 0.031 0.000 1.034 205 A HN 0.884 nan 8.150 nan 0.000 0.491 206 A N 1.723 124.558 122.820 0.026 0.000 2.520 206 A HA 0.475 4.795 4.320 -0.000 0.000 0.235 206 A C -2.252 175.288 177.584 -0.074 0.000 1.065 206 A CA -0.739 51.296 52.037 -0.003 0.000 0.764 206 A CB -0.846 18.155 19.000 0.003 0.000 1.002 206 A HN 0.605 nan 8.150 nan 0.000 0.502 207 P HA 0.228 nan 4.420 nan 0.000 0.265 207 P C -0.352 176.805 177.300 -0.238 0.000 1.193 207 P CA 0.515 63.402 63.100 -0.356 0.000 0.765 207 P CB 0.543 31.683 31.700 -0.933 0.000 0.823 208 A N 4.487 127.205 122.820 -0.169 0.000 2.409 208 A HA 0.390 4.710 4.320 -0.000 0.000 0.262 208 A C -0.214 177.322 177.584 -0.080 0.000 1.113 208 A CA -0.263 51.726 52.037 -0.081 0.000 0.790 208 A CB -0.383 18.575 19.000 -0.070 0.000 1.046 208 A HN 0.506 nan 8.150 nan 0.000 0.496 209 L N 2.539 123.747 121.223 -0.025 0.000 2.313 209 L HA 0.412 4.752 4.340 -0.000 0.000 0.283 209 L C 0.288 177.064 176.870 -0.158 0.000 1.013 209 L CA -0.398 54.379 54.840 -0.105 0.000 0.816 209 L CB 1.552 43.459 42.059 -0.254 0.000 1.236 209 L HN 0.912 nan 8.230 nan 0.000 0.419 210 Q N 2.154 121.886 119.800 -0.114 0.000 2.243 210 Q HA 0.678 5.018 4.340 -0.000 0.000 0.252 210 Q C -0.520 175.414 176.000 -0.110 0.000 0.909 210 Q CA -0.409 55.335 55.803 -0.098 0.000 0.922 210 Q CB 1.946 30.666 28.738 -0.031 0.000 1.215 210 Q HN 0.787 nan 8.270 nan 0.000 0.427 211 G N 1.820 110.563 108.800 -0.095 0.000 2.695 211 G HA2 0.688 4.647 3.960 -0.000 0.000 0.290 211 G HA3 0.688 4.647 3.960 -0.000 0.000 0.290 211 G C -1.613 173.594 174.900 0.513 0.000 1.410 211 G CA -0.626 44.529 45.100 0.091 0.000 0.844 211 G HN 0.616 nan 8.290 nan 0.000 0.478 212 F N -0.959 119.087 119.950 0.160 0.000 2.153 212 F HA 0.128 4.655 4.527 -0.000 0.000 0.517 212 F C 1.258 177.112 175.800 0.089 0.000 1.285 212 F CA 1.050 59.122 58.000 0.119 0.000 1.659 212 F CB -0.980 38.090 39.000 0.116 0.000 2.655 212 F HN 2.124 nan 8.300 nan 0.000 0.724 213 G N 1.697 110.612 108.800 0.192 0.000 2.175 213 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 213 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 213 G C -0.035 174.952 174.900 0.146 0.000 0.982 213 G CA -0.159 45.028 45.100 0.144 0.000 0.641 213 G HN 0.789 nan 8.290 nan 0.000 0.527 214 I N 2.828 123.505 120.570 0.177 0.000 2.329 214 I HA 0.382 4.552 4.170 -0.000 0.000 0.295 214 I C 1.304 177.559 176.117 0.231 0.000 1.109 214 I CA 0.952 62.365 61.300 0.187 0.000 1.297 214 I CB 0.375 38.503 38.000 0.213 0.000 1.433 214 I HN 0.424 nan 8.210 nan 0.000 0.509 215 S N 2.711 118.537 115.700 0.210 0.000 2.900 215 S HA 0.266 4.735 4.470 -0.000 0.000 0.253 215 S C 0.242 175.027 174.600 0.307 0.000 1.029 215 S CA -0.352 58.019 58.200 0.285 0.000 1.096 215 S CB 0.197 63.494 63.200 0.163 0.000 1.067 215 S HN 0.548 nan 8.310 nan 0.000 0.610 216 S N -0.035 115.771 115.700 0.175 0.000 2.579 216 S HA 0.676 5.145 4.470 -0.000 0.000 0.272 216 S C -2.851 171.737 174.600 -0.020 0.000 1.141 216 S CA -1.222 57.033 58.200 0.092 0.000 0.843 216 S CB 1.360 64.604 63.200 0.074 0.000 1.122 216 S HN -0.093 nan 8.310 nan 0.000 0.468 217 P HA -0.172 nan 4.420 nan 0.000 0.216 217 P C 1.363 178.620 177.300 -0.071 0.000 1.150 217 P CA 1.701 64.721 63.100 -0.134 0.000 0.843 217 P CB -0.081 31.536 31.700 -0.138 0.000 0.787 218 E N 0.152 120.334 120.200 -0.030 0.000 2.338 218 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 218 E C 1.612 178.214 176.600 0.003 0.000 1.007 218 E CA 0.843 57.236 56.400 -0.012 0.000 0.849 218 E CB -0.736 28.964 29.700 0.001 0.000 0.774 218 E HN 0.345 nan 8.360 nan 0.000 0.506 219 Q N 0.655 120.464 119.800 0.016 0.000 2.311 219 Q HA -0.013 4.327 4.340 -0.000 0.000 0.203 219 Q C 2.226 178.245 176.000 0.030 0.000 0.954 219 Q CA 0.901 56.723 55.803 0.032 0.000 0.885 219 Q CB 0.311 29.087 28.738 0.062 0.000 0.963 219 Q HN 0.178 nan 8.270 nan 0.000 0.471 220 V N 0.955 120.877 119.914 0.013 0.000 2.295 220 V HA -0.288 3.831 4.120 -0.000 0.000 0.246 220 V C 2.449 178.546 176.094 0.005 0.000 1.049 220 V CA 2.087 64.397 62.300 0.017 0.000 1.024 220 V CB -0.875 30.927 31.823 -0.036 0.000 0.648 220 V HN 0.487 nan 8.190 nan 0.000 0.447 221 S N 1.336 117.029 115.700 -0.011 0.000 2.368 221 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 221 S C 2.116 176.719 174.600 0.005 0.000 1.030 221 S CA 1.368 59.564 58.200 -0.006 0.000 0.999 221 S CB -0.606 62.587 63.200 -0.013 0.000 0.844 221 S HN 0.575 nan 8.310 nan 0.000 0.459 222 A N 2.077 124.903 122.820 0.010 0.000 1.933 222 A HA 0.316 4.636 4.320 -0.000 0.000 0.218 222 A C 2.526 180.111 177.584 0.002 0.000 1.175 222 A CA 1.737 53.784 52.037 0.017 0.000 0.628 222 A CB -1.427 17.590 19.000 0.027 0.000 0.814 222 A HN 0.905 nan 8.150 nan 0.000 0.444 223 A N -0.574 122.247 122.820 0.001 0.000 1.969 223 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 223 A C 2.181 179.747 177.584 -0.031 0.000 1.169 223 A CA 1.543 53.568 52.037 -0.021 0.000 0.635 223 A CB -0.783 18.216 19.000 -0.001 0.000 0.810 223 A HN 0.358 nan 8.150 nan 0.000 0.445 224 V N -0.051 119.858 119.914 -0.009 0.000 2.287 224 V HA -0.277 3.842 4.120 -0.000 0.000 0.248 224 V C 2.615 178.702 176.094 -0.012 0.000 1.053 224 V CA 2.381 64.677 62.300 -0.007 0.000 1.027 224 V CB -0.795 31.034 31.823 0.009 0.000 0.646 224 V HN 0.644 nan 8.190 nan 0.000 0.447 225 R N 0.227 120.727 120.500 0.000 0.000 2.096 225 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 225 R C 2.134 178.448 176.300 0.023 0.000 1.127 225 R CA 1.459 57.572 56.100 0.021 0.000 0.968 225 R CB -0.460 29.864 30.300 0.041 0.000 0.861 225 R HN 0.509 nan 8.270 nan 0.000 0.440 226 A N -0.888 121.905 122.820 -0.045 0.000 2.216 226 A HA 0.126 4.446 4.320 -0.000 0.000 0.214 226 A C 1.420 178.888 177.584 -0.193 0.000 1.160 226 A CA 1.123 53.019 52.037 -0.235 0.000 0.725 226 A CB -0.249 18.504 19.000 -0.413 0.000 0.784 226 A HN 0.591 nan 8.150 nan 0.000 0.472 227 G N -2.948 105.796 108.800 -0.094 0.000 2.192 227 G HA2 0.200 4.159 3.960 -0.000 0.000 0.193 227 G HA3 0.200 4.159 3.960 -0.000 0.000 0.193 227 G C 0.349 175.194 174.900 -0.092 0.000 0.999 227 G CA 0.146 45.197 45.100 -0.082 0.000 0.659 227 G HN 1.440 nan 8.290 nan 0.000 0.503 228 A N 0.156 122.921 122.820 -0.091 0.000 2.271 228 A HA 0.889 5.209 4.320 -0.000 0.000 0.288 228 A C 1.563 179.102 177.584 -0.075 0.000 1.094 228 A CA 0.801 52.783 52.037 -0.092 0.000 0.828 228 A CB 0.903 19.858 19.000 -0.076 0.000 1.091 228 A HN 1.616 nan 8.150 nan 0.000 0.493 229 A N -0.204 122.551 122.820 -0.107 0.000 2.206 229 A HA 0.499 4.818 4.320 -0.000 0.000 0.211 229 A C 1.093 178.708 177.584 0.052 0.000 1.158 229 A CA 1.450 53.448 52.037 -0.065 0.000 0.761 229 A CB -0.677 18.151 19.000 -0.286 0.000 0.801 229 A HN 2.301 nan 8.150 nan 0.000 0.473 230 G N -2.830 105.990 108.800 0.034 0.000 2.323 230 G HA2 0.610 4.570 3.960 -0.000 0.000 0.291 230 G HA3 0.610 4.570 3.960 -0.000 0.000 0.291 230 G C -1.231 173.684 174.900 0.025 0.000 1.278 230 G CA 0.033 45.178 45.100 0.076 0.000 0.860 230 G HN 1.212 nan 8.290 nan 0.000 0.504 231 A N -0.971 121.883 122.820 0.057 0.000 2.515 231 A HA 0.871 5.191 4.320 -0.000 0.000 0.296 231 A C -1.221 176.346 177.584 -0.029 0.000 1.094 231 A CA -0.585 51.472 52.037 0.033 0.000 0.718 231 A CB 1.418 20.497 19.000 0.132 0.000 1.307 231 A HN 0.969 nan 8.150 nan 0.000 0.408 232 I N 1.038 121.560 120.570 -0.081 0.000 2.433 232 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 232 I C 0.147 176.292 176.117 0.047 0.000 1.001 232 I CA -0.385 60.842 61.300 -0.122 0.000 1.119 232 I CB 2.174 40.073 38.000 -0.168 0.000 1.289 232 I HN 0.531 nan 8.210 nan 0.000 0.438 233 S N 3.612 119.342 115.700 0.049 0.000 2.498 233 S HA 0.746 5.216 4.470 -0.000 0.000 0.317 233 S C 0.249 174.974 174.600 0.208 0.000 1.090 233 S CA -0.122 58.213 58.200 0.225 0.000 1.089 233 S CB 1.357 64.858 63.200 0.502 0.000 0.997 233 S HN 0.872 nan 8.310 nan 0.000 0.470 234 G N 2.400 111.305 108.800 0.175 0.000 2.645 234 G HA2 0.073 4.033 3.960 -0.000 0.000 0.210 234 G HA3 0.073 4.033 3.960 -0.000 0.000 0.210 234 G C 1.280 176.249 174.900 0.114 0.000 1.304 234 G CA 0.366 45.603 45.100 0.228 0.000 0.556 234 G HN 0.622 nan 8.290 nan 0.000 1.003 235 S N 1.399 117.090 115.700 -0.015 0.000 2.372 235 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 235 S C 2.720 177.307 174.600 -0.023 0.000 1.044 235 S CA 1.884 60.057 58.200 -0.045 0.000 1.050 235 S CB -0.389 62.756 63.200 -0.092 0.000 0.901 235 S HN 0.651 nan 8.310 nan 0.000 0.447 236 A N 1.256 124.070 122.820 -0.010 0.000 1.940 236 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 236 A C 1.991 179.445 177.584 -0.216 0.000 1.176 236 A CA 1.242 53.205 52.037 -0.123 0.000 0.631 236 A CB -0.530 18.412 19.000 -0.096 0.000 0.814 236 A HN 0.473 nan 8.150 nan 0.000 0.446 237 I N -0.378 120.167 120.570 -0.041 0.000 2.333 237 I HA -0.130 4.040 4.170 -0.000 0.000 0.246 237 I C 2.445 178.542 176.117 -0.033 0.000 1.106 237 I CA 0.986 62.266 61.300 -0.034 0.000 1.411 237 I CB -1.116 36.962 38.000 0.130 0.000 1.082 237 I HN 0.139 nan 8.210 nan 0.000 0.420 238 V N 1.462 121.390 119.914 0.024 0.000 2.332 238 V HA -0.283 3.836 4.120 -0.000 0.000 0.248 238 V C 2.455 178.538 176.094 -0.018 0.000 1.055 238 V CA 1.724 64.041 62.300 0.028 0.000 1.038 238 V CB -0.833 31.044 31.823 0.089 0.000 0.651 238 V HN 0.406 nan 8.190 nan 0.000 0.450 239 K N -0.253 120.117 120.400 -0.050 0.000 2.147 239 K HA -0.104 4.215 4.320 -0.000 0.000 0.205 239 K C 2.014 178.572 176.600 -0.071 0.000 1.049 239 K CA 1.463 57.714 56.287 -0.062 0.000 0.936 239 K CB -0.311 32.141 32.500 -0.081 0.000 0.722 239 K HN 0.409 nan 8.250 nan 0.000 0.446 240 I N 0.918 121.425 120.570 -0.105 0.000 2.286 240 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 240 I C 2.155 178.243 176.117 -0.047 0.000 1.115 240 I CA 1.180 62.425 61.300 -0.091 0.000 1.392 240 I CB -0.183 37.742 38.000 -0.126 0.000 1.065 240 I HN 0.112 nan 8.210 nan 0.000 0.418 241 I N 0.469 121.017 120.570 -0.036 0.000 2.142 241 I HA -0.329 3.841 4.170 -0.000 0.000 0.240 241 I C 2.647 178.753 176.117 -0.018 0.000 1.078 241 I CA 1.616 62.904 61.300 -0.021 0.000 1.343 241 I CB -0.404 37.586 38.000 -0.016 0.000 1.046 241 I HN 0.289 nan 8.210 nan 0.000 0.405 242 E N 1.275 121.464 120.200 -0.018 0.000 2.058 242 E HA -0.293 4.056 4.350 -0.000 0.000 0.194 242 E C 2.007 178.598 176.600 -0.015 0.000 0.997 242 E CA 1.580 57.972 56.400 -0.014 0.000 0.801 242 E CB 0.121 29.812 29.700 -0.014 0.000 0.746 242 E HN 0.242 nan 8.360 nan 0.000 0.450 243 K N 0.650 121.037 120.400 -0.022 0.000 2.280 243 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 243 K C 0.814 177.406 176.600 -0.014 0.000 1.047 243 K CA 0.901 57.177 56.287 -0.020 0.000 0.942 243 K CB 0.055 32.539 32.500 -0.027 0.000 0.739 243 K HN 0.144 nan 8.250 nan 0.000 0.457 244 N N 0.124 118.816 118.700 -0.013 0.000 2.351 244 N HA 0.149 4.889 4.740 -0.000 0.000 0.254 244 N C 0.547 176.054 175.510 -0.006 0.000 1.241 244 N CA -0.002 53.042 53.050 -0.009 0.000 0.883 244 N CB 0.561 39.043 38.487 -0.008 0.000 1.202 244 N HN 0.058 nan 8.380 nan 0.000 0.512 245 L N 0.445 121.665 121.223 -0.006 0.000 2.129 245 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 245 L C 2.265 179.134 176.870 -0.002 0.000 1.087 245 L CA 1.455 56.292 54.840 -0.004 0.000 0.757 245 L CB -0.257 41.801 42.059 -0.002 0.000 0.896 245 L HN 0.188 nan 8.230 nan 0.000 0.434 246 A N -1.271 121.548 122.820 -0.002 0.000 2.169 246 A HA 0.056 4.376 4.320 -0.000 0.000 0.212 246 A C 0.961 178.545 177.584 0.000 0.000 1.153 246 A CA 0.569 52.606 52.037 -0.000 0.000 0.756 246 A CB -0.050 18.950 19.000 -0.000 0.000 0.813 246 A HN 0.351 nan 8.150 nan 0.000 0.471 247 S N -0.088 115.612 115.700 -0.000 0.000 2.395 247 S HA 0.409 4.878 4.470 -0.000 0.000 0.207 247 S C -2.443 172.158 174.600 0.001 0.000 1.454 247 S CA -0.970 57.230 58.200 0.001 0.000 1.211 247 S CB 1.514 64.715 63.200 0.001 0.000 1.093 247 S HN 0.023 nan 8.310 nan 0.000 0.472 248 P HA -0.144 nan 4.420 nan 0.000 0.216 248 P C 1.215 178.517 177.300 0.003 0.000 1.153 248 P CA 1.252 64.352 63.100 0.001 0.000 0.858 248 P CB 0.161 31.862 31.700 0.001 0.000 0.789 249 K N -0.513 119.889 120.400 0.004 0.000 2.026 249 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 249 K C 2.360 178.964 176.600 0.008 0.000 1.048 249 K CA 1.238 57.528 56.287 0.006 0.000 0.929 249 K CB -0.463 32.040 32.500 0.005 0.000 0.713 249 K HN 0.161 nan 8.250 nan 0.000 0.439 250 Q N 0.873 120.676 119.800 0.006 0.000 2.124 250 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 250 Q C 2.166 178.171 176.000 0.008 0.000 0.977 250 Q CA 1.326 57.133 55.803 0.007 0.000 0.850 250 Q CB -0.000 28.741 28.738 0.005 0.000 0.901 250 Q HN 0.347 nan 8.270 nan 0.000 0.429 251 M N 0.160 119.763 119.600 0.005 0.000 2.065 251 M HA -0.239 4.241 4.480 -0.000 0.000 0.259 251 M C 1.903 178.210 176.300 0.013 0.000 1.069 251 M CA 1.541 56.843 55.300 0.004 0.000 1.110 251 M CB -0.090 32.511 32.600 0.000 0.000 1.328 251 M HN 0.287 nan 8.290 nan 0.000 0.405 252 L N 0.007 121.238 121.223 0.013 0.000 2.012 252 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 252 L C 2.800 179.687 176.870 0.028 0.000 1.073 252 L CA 1.341 56.193 54.840 0.020 0.000 0.748 252 L CB -1.278 40.790 42.059 0.015 0.000 0.891 252 L HN 0.429 nan 8.230 nan 0.000 0.431 253 A N 0.329 123.163 122.820 0.024 0.000 1.865 253 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 253 A C 2.174 179.782 177.584 0.039 0.000 1.191 253 A CA 2.018 54.072 52.037 0.028 0.000 0.623 253 A CB -0.582 18.430 19.000 0.021 0.000 0.826 253 A HN 0.512 nan 8.150 nan 0.000 0.444 254 E N -0.220 120.002 120.200 0.037 0.000 2.153 254 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 254 E C 1.949 178.603 176.600 0.090 0.000 0.988 254 E CA 1.032 57.464 56.400 0.053 0.000 0.811 254 E CB -0.329 29.386 29.700 0.026 0.000 0.746 254 E HN 0.635 nan 8.360 nan 0.000 0.466 255 L N 0.642 121.911 121.223 0.077 0.000 2.046 255 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 255 L C 2.774 179.738 176.870 0.156 0.000 1.077 255 L CA 1.174 56.090 54.840 0.127 0.000 0.747 255 L CB -0.346 41.764 42.059 0.084 0.000 0.896 255 L HN 0.073 nan 8.230 nan 0.000 0.432 256 R N -0.248 120.309 120.500 0.095 0.000 2.073 256 R HA -0.155 4.184 4.340 -0.000 0.000 0.234 256 R C 2.442 178.781 176.300 0.066 0.000 1.134 256 R CA 1.854 57.995 56.100 0.068 0.000 0.952 256 R CB -0.135 30.191 30.300 0.043 0.000 0.850 256 R HN 0.192 nan 8.270 nan 0.000 0.433 257 S N 0.370 116.115 115.700 0.076 0.000 2.359 257 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 257 S C 1.472 176.117 174.600 0.076 0.000 1.035 257 S CA 1.481 59.719 58.200 0.062 0.000 1.018 257 S CB -0.471 62.771 63.200 0.071 0.000 0.876 257 S HN 0.404 nan 8.310 nan 0.000 0.448 258 F N 2.407 122.349 119.950 -0.014 0.000 2.102 258 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 258 F C 2.176 177.935 175.800 -0.068 0.000 1.105 258 F CA 1.089 59.073 58.000 -0.027 0.000 1.239 258 F CB -0.647 38.361 39.000 0.013 0.000 0.991 258 F HN -0.038 nan 8.300 nan 0.000 0.474 259 V N -0.548 119.360 119.914 -0.010 0.000 2.343 259 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 259 V C 2.689 178.632 176.094 -0.252 0.000 1.051 259 V CA 1.988 64.219 62.300 -0.114 0.000 1.036 259 V CB -1.028 30.910 31.823 0.191 0.000 0.654 259 V HN 0.540 nan 8.190 nan 0.000 0.451 260 S N 0.046 115.664 115.700 -0.136 0.000 2.374 260 S HA -0.251 4.219 4.470 -0.000 0.000 0.227 260 S C 2.119 176.592 174.600 -0.211 0.000 1.037 260 S CA 1.898 60.019 58.200 -0.132 0.000 1.024 260 S CB -0.360 62.799 63.200 -0.068 0.000 0.861 260 S HN 0.630 nan 8.310 nan 0.000 0.456 261 A N 1.673 124.336 122.820 -0.262 0.000 1.933 261 A HA 0.005 4.324 4.320 -0.000 0.000 0.218 261 A C 2.297 179.623 177.584 -0.430 0.000 1.175 261 A CA 1.665 53.523 52.037 -0.298 0.000 0.628 261 A CB -0.548 18.309 19.000 -0.239 0.000 0.814 261 A HN 0.584 nan 8.150 nan 0.000 0.444 262 M N -0.725 118.419 119.600 -0.761 0.000 2.229 262 M HA -0.063 4.416 4.480 -0.000 0.000 0.264 262 M C 2.030 177.875 176.300 -0.757 0.000 1.063 262 M CA 1.878 56.591 55.300 -0.979 0.000 1.114 262 M CB -0.844 30.606 32.600 -1.917 0.000 1.387 262 M HN 0.489 nan 8.290 nan 0.000 0.420 263 K N 0.887 120.935 120.400 -0.586 0.000 2.211 263 K HA 0.171 4.490 4.320 -0.000 0.000 0.201 263 K C 1.864 178.364 176.600 -0.167 0.000 1.052 263 K CA 1.245 57.375 56.287 -0.263 0.000 0.973 263 K CB -0.300 32.147 32.500 -0.088 0.000 0.766 263 K HN 0.098 nan 8.250 nan 0.000 0.466 264 A N 1.014 123.726 122.820 -0.180 0.000 1.940 264 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 264 A C 2.342 179.860 177.584 -0.110 0.000 1.176 264 A CA 1.817 53.785 52.037 -0.116 0.000 0.631 264 A CB -1.066 17.872 19.000 -0.103 0.000 0.814 264 A HN 0.436 nan 8.150 nan 0.000 0.446 265 A N 0.256 122.985 122.820 -0.152 0.000 2.131 265 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 265 A C 2.244 179.784 177.584 -0.072 0.000 1.158 265 A CA 1.952 53.921 52.037 -0.112 0.000 0.665 265 A CB -0.733 18.180 19.000 -0.146 0.000 0.795 265 A HN 0.917 nan 8.150 nan 0.000 0.460 266 S N -1.149 114.513 115.700 -0.064 0.000 2.528 266 S HA 0.073 4.543 4.470 -0.000 0.000 0.219 266 S C 1.758 176.356 174.600 -0.002 0.000 0.985 266 S CA 0.287 58.479 58.200 -0.013 0.000 0.914 266 S CB -0.123 63.092 63.200 0.024 0.000 0.776 266 S HN 0.616 nan 8.310 nan 0.000 0.526 267 R N 1.399 121.889 120.500 -0.017 0.000 2.073 267 R HA 0.379 4.718 4.340 -0.000 0.000 0.229 267 R C 0.835 177.131 176.300 -0.008 0.000 1.120 267 R CA 1.121 57.215 56.100 -0.010 0.000 0.967 267 R CB -0.060 30.229 30.300 -0.019 0.000 0.862 267 R HN 0.531 nan 8.270 nan 0.000 0.436 268 A N 0.000 122.811 122.820 -0.015 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 268 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486