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 3g5a_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRLGDAAELC YNLTSSYLQI AAESDSIIAQ TQRAINTTKS ILINETFPKW DATA SEQUENCE SPLNGEISFS YNGGKDCQVL LLLYLSCLWE YYIXXXXXXX XXXXXXXFPL DATA SEQUENCE TKLPTVFIDH DDTFKTLENF IEETSLRYSL SLYESDRDKC ETMAEAFETF DATA SEQUENCE LQVFPETKAI VIGIRHTDPF GEHLKPIQKT DANWPDFYRL QPLLHWNLAN DATA SEQUENCE IWSFLLYSNE PICELYRYGF TSLGNVEETL PNPHLRKDKN STPLKLNFEW DATA SEQUENCE EIENRYKHNE VTKAEPIPIA DEDLVKIENL HEDYYPGWYL VDDKLERAGR 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 0.000 176.259 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.096 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 2 R N 0.920 121.388 120.500 -0.053 0.000 2.734 2 R HA 0.125 4.464 4.340 -0.001 0.000 0.266 2 R C 1.114 177.383 176.300 -0.051 0.000 1.044 2 R CA -0.385 55.697 56.100 -0.031 0.000 1.128 2 R CB 0.519 30.812 30.300 -0.011 0.000 1.010 2 R HN 0.584 nan 8.270 nan 0.000 0.461 3 L N 2.784 123.994 121.223 -0.022 0.000 2.042 3 L HA -0.087 4.253 4.340 -0.001 0.000 0.210 3 L C 2.044 178.742 176.870 -0.287 0.000 1.076 3 L CA 2.376 57.183 54.840 -0.056 0.000 0.749 3 L CB -0.846 41.264 42.059 0.085 0.000 0.893 3 L HN 0.888 nan 8.230 nan 0.000 0.432 4 G N -1.292 107.334 108.800 -0.290 0.000 2.422 4 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.218 4 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.218 4 G C 1.254 175.953 174.900 -0.335 0.000 1.146 4 G CA 0.855 45.661 45.100 -0.488 0.000 0.769 4 G HN 0.421 nan 8.290 nan 0.000 0.547 5 D N 1.027 121.301 120.400 -0.211 0.000 2.123 5 D HA 0.006 4.646 4.640 -0.001 0.000 0.200 5 D C 2.855 179.008 176.300 -0.246 0.000 0.976 5 D CA 1.142 55.011 54.000 -0.218 0.000 0.831 5 D CB -0.539 40.187 40.800 -0.122 0.000 0.974 5 D HN 0.280 nan 8.370 nan 0.000 0.469 6 A N 1.278 123.988 122.820 -0.184 0.000 1.883 6 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 6 A C 2.326 179.809 177.584 -0.168 0.000 1.186 6 A CA 2.541 54.509 52.037 -0.115 0.000 0.624 6 A CB -0.787 18.201 19.000 -0.021 0.000 0.822 6 A HN 0.250 nan 8.150 nan 0.000 0.444 7 A N -0.657 122.008 122.820 -0.257 0.000 1.898 7 A HA -0.151 4.169 4.320 -0.001 0.000 0.216 7 A C 2.042 179.445 177.584 -0.302 0.000 1.181 7 A CA 1.776 53.700 52.037 -0.189 0.000 0.620 7 A CB -0.501 18.360 19.000 -0.232 0.000 0.819 7 A HN 0.685 nan 8.150 nan 0.000 0.442 8 E N -0.497 119.251 120.200 -0.754 0.000 2.106 8 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 8 E C 1.903 178.177 176.600 -0.543 0.000 0.984 8 E CA 1.203 56.825 56.400 -1.296 0.000 0.806 8 E CB -0.185 28.493 29.700 -1.703 0.000 0.750 8 E HN 0.476 nan 8.360 nan 0.000 0.458 9 L N 0.672 121.690 121.223 -0.341 0.000 2.046 9 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 9 L C 2.221 178.974 176.870 -0.194 0.000 1.077 9 L CA 1.773 56.501 54.840 -0.187 0.000 0.747 9 L CB -0.718 41.280 42.059 -0.101 0.000 0.896 9 L HN 0.272 nan 8.230 nan 0.000 0.432 10 C N -1.114 118.109 119.300 -0.130 0.000 2.425 10 C HA -0.164 4.296 4.460 -0.001 0.000 0.277 10 C C 2.567 177.554 174.990 -0.004 0.000 1.280 10 C CA 0.812 59.797 59.018 -0.055 0.000 1.744 10 C CB -1.300 26.438 27.740 -0.004 0.000 1.989 10 C HN 0.732 nan 8.230 nan 0.000 0.491 11 Y N 2.807 123.044 120.300 -0.106 0.000 2.145 11 Y HA -0.161 4.389 4.550 -0.001 0.000 0.286 11 Y C 2.285 178.162 175.900 -0.038 0.000 1.145 11 Y CA 1.941 60.031 58.100 -0.016 0.000 1.148 11 Y CB -0.564 37.895 38.460 -0.002 0.000 0.981 11 Y HN 0.294 nan 8.280 nan 0.000 0.507 12 N N 0.554 119.140 118.700 -0.190 0.000 2.142 12 N HA -0.189 4.551 4.740 -0.001 0.000 0.186 12 N C 2.055 177.329 175.510 -0.393 0.000 1.023 12 N CA 1.426 54.342 53.050 -0.224 0.000 0.852 12 N CB -0.741 37.708 38.487 -0.064 0.000 0.998 12 N HN 0.527 nan 8.380 nan 0.000 0.424 13 L N 0.781 121.616 121.223 -0.647 0.000 2.017 13 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 13 L C 1.805 178.639 176.870 -0.061 0.000 1.073 13 L CA 1.406 55.824 54.840 -0.703 0.000 0.745 13 L CB -0.609 41.130 42.059 -0.534 0.000 0.894 13 L HN 0.098 nan 8.230 nan 0.000 0.432 14 T N -0.949 113.619 114.554 0.024 0.000 2.812 14 T HA -0.110 4.240 4.350 -0.001 0.000 0.264 14 T C 1.984 176.759 174.700 0.126 0.000 1.042 14 T CA 1.482 63.727 62.100 0.241 0.000 1.140 14 T CB -0.106 68.891 68.868 0.216 0.000 0.870 14 T HN 0.374 nan 8.240 nan 0.000 0.445 15 S N 1.218 116.850 115.700 -0.112 0.000 2.383 15 S HA -0.085 4.385 4.470 -0.001 0.000 0.227 15 S C 2.359 176.990 174.600 0.051 0.000 1.026 15 S CA 1.052 59.183 58.200 -0.114 0.000 0.981 15 S CB -0.421 62.572 63.200 -0.345 0.000 0.818 15 S HN 0.513 nan 8.310 nan 0.000 0.472 16 S N 0.347 116.122 115.700 0.125 0.000 2.368 16 S HA -0.168 4.301 4.470 -0.001 0.000 0.225 16 S C 1.695 176.434 174.600 0.231 0.000 1.030 16 S CA 1.145 59.504 58.200 0.265 0.000 0.999 16 S CB -0.537 62.955 63.200 0.487 0.000 0.844 16 S HN 0.624 nan 8.310 nan 0.000 0.459 17 Y N 1.692 122.056 120.300 0.106 0.000 2.181 17 Y HA -0.011 4.538 4.550 -0.001 0.000 0.288 17 Y C 1.968 177.834 175.900 -0.057 0.000 1.146 17 Y CA 1.777 59.786 58.100 -0.150 0.000 1.164 17 Y CB -0.239 38.237 38.460 0.026 0.000 0.982 17 Y HN 0.248 nan 8.280 nan 0.000 0.515 18 L N -0.157 121.189 121.223 0.206 0.000 2.265 18 L HA -0.231 4.109 4.340 -0.001 0.000 0.215 18 L C 1.848 178.718 176.870 0.000 0.000 1.117 18 L CA 1.260 56.162 54.840 0.104 0.000 0.782 18 L CB -0.425 41.694 42.059 0.100 0.000 0.914 18 L HN 0.332 nan 8.230 nan 0.000 0.441 19 Q N -0.291 119.508 119.800 -0.001 0.000 2.403 19 Q HA 0.148 4.488 4.340 -0.001 0.000 0.203 19 Q C 0.345 176.306 176.000 -0.066 0.000 0.932 19 Q CA -0.091 55.706 55.803 -0.011 0.000 0.945 19 Q CB 0.318 29.080 28.738 0.040 0.000 1.045 19 Q HN 0.458 nan 8.270 nan 0.000 0.511 20 I N 1.808 122.275 120.570 -0.173 0.000 2.742 20 I HA -0.069 4.101 4.170 -0.001 0.000 0.287 20 I C 0.236 176.198 176.117 -0.259 0.000 1.186 20 I CA -0.349 60.782 61.300 -0.281 0.000 1.417 20 I CB 0.503 38.161 38.000 -0.571 0.000 1.377 20 I HN 0.055 nan 8.210 nan 0.000 0.556 21 A N 6.548 129.237 122.820 -0.218 0.000 2.350 21 A HA 0.680 4.999 4.320 -0.001 0.000 0.293 21 A C 0.151 177.581 177.584 -0.256 0.000 1.231 21 A CA -0.195 51.732 52.037 -0.183 0.000 0.883 21 A CB 0.031 18.959 19.000 -0.121 0.000 1.133 21 A HN 0.835 nan 8.150 nan 0.000 0.533 22 A N 3.006 125.691 122.820 -0.225 0.000 2.435 22 A HA 0.709 5.029 4.320 -0.001 0.000 0.304 22 A C -0.229 177.260 177.584 -0.158 0.000 1.064 22 A CA -0.718 51.176 52.037 -0.238 0.000 0.727 22 A CB 0.786 19.627 19.000 -0.265 0.000 1.284 22 A HN 0.717 nan 8.150 nan 0.000 0.415 23 E N 0.739 120.853 120.200 -0.144 0.000 2.390 23 E HA 0.142 4.491 4.350 -0.001 0.000 0.261 23 E C 1.261 177.810 176.600 -0.084 0.000 1.076 23 E CA 0.649 56.988 56.400 -0.101 0.000 0.905 23 E CB 0.922 30.568 29.700 -0.090 0.000 0.984 23 E HN 0.721 nan 8.360 nan 0.000 0.427 24 S N 0.586 116.247 115.700 -0.066 0.000 2.474 24 S HA -0.155 4.314 4.470 -0.001 0.000 0.235 24 S C 0.775 175.346 174.600 -0.050 0.000 0.997 24 S CA 0.997 59.163 58.200 -0.056 0.000 0.949 24 S CB -0.119 63.053 63.200 -0.046 0.000 0.766 24 S HN 0.497 nan 8.310 nan 0.000 0.517 25 D N 2.034 122.404 120.400 -0.049 0.000 2.336 25 D HA 0.121 4.760 4.640 -0.001 0.000 0.228 25 D C 0.439 176.713 176.300 -0.044 0.000 1.120 25 D CA -0.078 53.897 54.000 -0.042 0.000 0.839 25 D CB -0.364 40.413 40.800 -0.037 0.000 0.932 25 D HN 0.454 nan 8.370 nan 0.000 0.509 26 S N -0.807 114.861 115.700 -0.053 0.000 2.608 26 S HA 0.409 4.878 4.470 -0.001 0.000 0.291 26 S C 1.318 175.904 174.600 -0.023 0.000 1.146 26 S CA -0.885 57.283 58.200 -0.052 0.000 1.043 26 S CB 1.382 64.529 63.200 -0.089 0.000 1.037 26 S HN 0.026 nan 8.310 nan 0.000 0.520 27 I N 1.471 122.048 120.570 0.011 0.000 2.208 27 I HA -0.212 3.958 4.170 -0.001 0.000 0.245 27 I C 2.080 178.251 176.117 0.090 0.000 1.097 27 I CA 1.479 62.826 61.300 0.078 0.000 1.363 27 I CB -0.445 37.662 38.000 0.179 0.000 1.051 27 I HN 0.694 nan 8.210 nan 0.000 0.413 28 I N 0.718 121.322 120.570 0.057 0.000 2.163 28 I HA -0.308 3.861 4.170 -0.001 0.000 0.243 28 I C 2.803 178.915 176.117 -0.008 0.000 1.085 28 I CA 1.459 62.777 61.300 0.031 0.000 1.347 28 I CB -0.523 37.364 38.000 -0.188 0.000 1.044 28 I HN 0.201 nan 8.210 nan 0.000 0.408 29 A N -0.103 122.679 122.820 -0.064 0.000 1.933 29 A HA -0.280 4.040 4.320 -0.001 0.000 0.218 29 A C 2.325 179.881 177.584 -0.046 0.000 1.175 29 A CA 1.752 53.749 52.037 -0.065 0.000 0.628 29 A CB -0.682 18.271 19.000 -0.078 0.000 0.814 29 A HN 0.518 nan 8.150 nan 0.000 0.444 30 Q N -0.805 118.967 119.800 -0.045 0.000 2.119 30 Q HA -0.147 4.192 4.340 -0.001 0.000 0.201 30 Q C 1.950 177.861 176.000 -0.147 0.000 0.972 30 Q CA 1.939 57.695 55.803 -0.079 0.000 0.847 30 Q CB -0.200 28.502 28.738 -0.060 0.000 0.903 30 Q HN 0.627 nan 8.270 nan 0.000 0.433 31 T N 0.845 115.336 114.554 -0.105 0.000 2.777 31 T HA -0.151 4.199 4.350 -0.001 0.000 0.266 31 T C 1.652 176.254 174.700 -0.163 0.000 1.040 31 T CA 1.390 63.351 62.100 -0.232 0.000 1.141 31 T CB -0.133 68.751 68.868 0.027 0.000 0.868 31 T HN 0.398 nan 8.240 nan 0.000 0.444 32 Q N 0.593 120.434 119.800 0.068 0.000 2.135 32 Q HA -0.069 4.270 4.340 -0.001 0.000 0.204 32 Q C 2.610 178.587 176.000 -0.038 0.000 0.981 32 Q CA 1.198 57.046 55.803 0.076 0.000 0.856 32 Q CB -0.153 28.623 28.738 0.063 0.000 0.902 32 Q HN 0.461 nan 8.270 nan 0.000 0.425 33 R N 0.167 120.615 120.500 -0.087 0.000 2.075 33 R HA -0.063 4.277 4.340 -0.001 0.000 0.232 33 R C 2.348 178.565 176.300 -0.140 0.000 1.126 33 R CA 1.062 57.101 56.100 -0.102 0.000 0.963 33 R CB -0.405 29.835 30.300 -0.099 0.000 0.858 33 R HN 0.204 nan 8.270 nan 0.000 0.435 34 A N 1.495 124.160 122.820 -0.258 0.000 1.908 34 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 34 A C 2.168 179.745 177.584 -0.012 0.000 1.181 34 A CA 1.342 53.181 52.037 -0.330 0.000 0.627 34 A CB -0.544 17.695 19.000 -1.267 0.000 0.818 34 A HN 0.185 nan 8.150 nan 0.000 0.445 35 I N 0.065 120.588 120.570 -0.079 0.000 2.163 35 I HA -0.282 3.888 4.170 -0.001 0.000 0.243 35 I C 2.093 178.271 176.117 0.101 0.000 1.085 35 I CA 1.381 62.748 61.300 0.111 0.000 1.347 35 I CB -0.437 37.554 38.000 -0.015 0.000 1.044 35 I HN 0.305 nan 8.210 nan 0.000 0.408 36 N N 0.165 118.886 118.700 0.034 0.000 2.244 36 N HA -0.114 4.626 4.740 -0.001 0.000 0.183 36 N C 1.831 177.343 175.510 0.003 0.000 1.016 36 N CA 1.564 54.626 53.050 0.021 0.000 0.866 36 N CB -0.494 37.992 38.487 -0.001 0.000 0.980 36 N HN 0.336 nan 8.380 nan 0.000 0.430 37 T N 0.265 114.800 114.554 -0.032 0.000 2.777 37 T HA -0.069 4.280 4.350 -0.001 0.000 0.266 37 T C 1.928 176.639 174.700 0.017 0.000 1.040 37 T CA 1.433 63.462 62.100 -0.119 0.000 1.141 37 T CB -0.467 68.119 68.868 -0.471 0.000 0.868 37 T HN 0.263 nan 8.240 nan 0.000 0.444 38 T N 2.119 116.811 114.554 0.230 0.000 2.684 38 T HA -0.090 4.260 4.350 -0.001 0.000 0.267 38 T C 2.034 176.776 174.700 0.069 0.000 1.036 38 T CA 1.165 63.409 62.100 0.239 0.000 1.148 38 T CB -0.203 68.855 68.868 0.316 0.000 0.863 38 T HN 0.428 nan 8.240 nan 0.000 0.436 39 K N 0.890 121.325 120.400 0.057 0.000 2.032 39 K HA -0.085 4.235 4.320 -0.001 0.000 0.209 39 K C 2.766 179.342 176.600 -0.041 0.000 1.048 39 K CA 1.432 57.726 56.287 0.013 0.000 0.927 39 K CB -0.362 32.170 32.500 0.054 0.000 0.712 39 K HN 0.148 nan 8.250 nan 0.000 0.441 40 S N 0.940 116.625 115.700 -0.025 0.000 2.370 40 S HA -0.123 4.347 4.470 -0.001 0.000 0.226 40 S C 1.942 176.495 174.600 -0.079 0.000 1.033 40 S CA 1.035 59.207 58.200 -0.046 0.000 1.011 40 S CB -0.221 62.956 63.200 -0.038 0.000 0.852 40 S HN 0.186 nan 8.310 nan 0.000 0.457 41 I N 1.038 121.567 120.570 -0.068 0.000 2.163 41 I HA -0.211 3.959 4.170 -0.001 0.000 0.243 41 I C 2.229 178.236 176.117 -0.183 0.000 1.085 41 I CA 1.212 62.465 61.300 -0.078 0.000 1.347 41 I CB -0.314 37.676 38.000 -0.018 0.000 1.044 41 I HN 0.307 nan 8.210 nan 0.000 0.408 42 L N 0.076 121.125 121.223 -0.290 0.000 1.988 42 L HA -0.194 4.146 4.340 -0.001 0.000 0.207 42 L C 2.486 178.754 176.870 -1.003 0.000 1.071 42 L CA 1.564 55.983 54.840 -0.702 0.000 0.744 42 L CB -0.413 41.207 42.059 -0.731 0.000 0.893 42 L HN 0.175 nan 8.230 nan 0.000 0.433 43 I N -0.203 120.014 120.570 -0.588 0.000 2.286 43 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 43 I C 2.069 178.105 176.117 -0.134 0.000 1.104 43 I CA 0.996 62.107 61.300 -0.314 0.000 1.397 43 I CB -0.283 37.708 38.000 -0.015 0.000 1.072 43 I HN 0.332 nan 8.210 nan 0.000 0.417 44 N N 0.347 118.979 118.700 -0.113 0.000 2.336 44 N HA -0.067 4.672 4.740 -0.001 0.000 0.177 44 N C 1.524 176.992 175.510 -0.070 0.000 1.018 44 N CA 1.075 54.093 53.050 -0.053 0.000 0.878 44 N CB 0.042 38.507 38.487 -0.037 0.000 0.997 44 N HN 0.439 nan 8.380 nan 0.000 0.433 45 E N -0.886 119.252 120.200 -0.103 0.000 2.372 45 E HA 0.144 4.494 4.350 -0.001 0.000 0.201 45 E C 0.859 177.434 176.600 -0.042 0.000 0.938 45 E CA 0.461 56.821 56.400 -0.067 0.000 0.944 45 E CB 0.523 30.199 29.700 -0.039 0.000 0.937 45 E HN 0.176 nan 8.360 nan 0.000 0.495 46 T N 0.233 114.738 114.554 -0.081 0.000 3.053 46 T HA 0.098 4.448 4.350 -0.001 0.000 0.236 46 T C 1.610 176.412 174.700 0.170 0.000 0.996 46 T CA 0.182 62.335 62.100 0.088 0.000 1.185 46 T CB -0.386 68.469 68.868 -0.022 0.000 0.892 46 T HN 0.077 nan 8.240 nan 0.000 0.432 47 F N 1.597 121.472 119.950 -0.125 0.000 2.216 47 F HA -0.024 4.502 4.527 -0.001 0.000 0.300 47 F C -0.600 175.095 175.800 -0.175 0.000 1.085 47 F CA 0.392 58.215 58.000 -0.294 0.000 1.326 47 F CB -1.401 37.021 39.000 -0.964 0.000 1.027 47 F HN 0.200 nan 8.300 nan 0.000 0.497 48 P HA -0.132 nan 4.420 nan 0.000 0.222 48 P C 0.942 178.171 177.300 -0.119 0.000 1.147 48 P CA 1.474 64.581 63.100 0.013 0.000 0.790 48 P CB -0.003 31.691 31.700 -0.011 0.000 0.780 49 K N -2.465 117.783 120.400 -0.253 0.000 2.141 49 K HA 0.047 4.367 4.320 -0.001 0.000 0.202 49 K C 0.391 176.574 176.600 -0.697 0.000 1.045 49 K CA 0.677 56.545 56.287 -0.698 0.000 0.971 49 K CB 0.238 31.890 32.500 -1.414 0.000 0.795 49 K HN 0.111 nan 8.250 nan 0.000 0.459 50 W N 0.664 121.989 121.300 0.042 0.000 2.785 50 W HA 0.310 4.969 4.660 -0.001 0.000 0.333 50 W C -0.412 176.164 176.519 0.096 0.000 1.062 50 W CA -1.217 56.169 57.345 0.067 0.000 1.233 50 W CB 1.419 30.924 29.460 0.074 0.000 1.413 50 W HN -0.150 nan 8.180 nan 0.000 0.489 51 S N 3.935 119.805 115.700 0.284 0.000 2.510 51 S HA 0.171 4.640 4.470 -0.001 0.000 0.279 51 S C -1.048 173.645 174.600 0.154 0.000 1.284 51 S CA -0.874 57.431 58.200 0.177 0.000 1.059 51 S CB 0.758 64.034 63.200 0.126 0.000 0.901 51 S HN 0.195 nan 8.310 nan 0.000 0.491 52 P HA 0.111 nan 4.420 nan 0.000 0.249 52 P C 0.646 177.953 177.300 0.012 0.000 1.229 52 P CA 0.072 63.193 63.100 0.034 0.000 0.788 52 P CB 0.197 31.728 31.700 -0.282 0.000 1.072 53 L N 0.464 121.673 121.223 -0.023 0.000 2.470 53 L HA 0.161 4.501 4.340 -0.001 0.000 0.219 53 L C 1.395 178.238 176.870 -0.044 0.000 1.071 53 L CA 1.169 55.950 54.840 -0.100 0.000 0.850 53 L CB -0.794 41.139 42.059 -0.209 0.000 1.040 53 L HN 0.079 nan 8.230 nan 0.000 0.475 54 N N -1.158 117.546 118.700 0.007 0.000 2.282 54 N HA 0.203 4.942 4.740 -0.001 0.000 0.240 54 N C 1.095 176.630 175.510 0.042 0.000 1.182 54 N CA 0.529 53.592 53.050 0.020 0.000 0.874 54 N CB 0.498 39.002 38.487 0.029 0.000 1.126 54 N HN 0.138 nan 8.380 nan 0.000 0.516 55 G N 0.460 109.282 108.800 0.036 0.000 2.176 55 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.253 55 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.253 55 G C 0.733 175.663 174.900 0.051 0.000 0.979 55 G CA 0.442 45.556 45.100 0.023 0.000 0.641 55 G HN 0.433 nan 8.290 nan 0.000 0.530 56 E N -0.390 119.867 120.200 0.095 0.000 2.110 56 E HA 0.043 4.392 4.350 -0.001 0.000 0.193 56 E C 1.101 177.754 176.600 0.088 0.000 0.988 56 E CA 0.829 57.310 56.400 0.136 0.000 0.804 56 E CB 0.035 29.879 29.700 0.240 0.000 0.745 56 E HN 0.684 nan 8.360 nan 0.000 0.458 57 I N 0.433 121.063 120.570 0.101 0.000 2.377 57 I HA 0.149 4.319 4.170 -0.001 0.000 0.293 57 I C -0.041 176.107 176.117 0.052 0.000 0.987 57 I CA -0.541 60.801 61.300 0.071 0.000 1.185 57 I CB 1.832 39.947 38.000 0.193 0.000 1.341 57 I HN -0.126 nan 8.210 nan 0.000 0.455 58 S N 5.762 121.466 115.700 0.007 0.000 2.578 58 S HA 0.589 5.059 4.470 -0.001 0.000 0.301 58 S C -1.048 173.533 174.600 -0.032 0.000 1.091 58 S CA -0.488 57.725 58.200 0.022 0.000 1.032 58 S CB 1.203 64.469 63.200 0.110 0.000 1.064 58 S HN 0.398 nan 8.310 nan 0.000 0.508 59 F N 3.646 123.506 119.950 -0.150 0.000 2.388 59 F HA 0.467 4.994 4.527 -0.001 0.000 0.358 59 F C 0.356 176.111 175.800 -0.074 0.000 1.122 59 F CA -0.548 57.333 58.000 -0.198 0.000 1.056 59 F CB 1.252 40.071 39.000 -0.303 0.000 1.155 59 F HN 0.608 nan 8.300 nan 0.000 0.461 60 S N 6.321 121.881 115.700 -0.233 0.000 2.448 60 S HA 0.280 4.749 4.470 -0.001 0.000 0.279 60 S C -1.139 173.623 174.600 0.269 0.000 1.195 60 S CA -0.346 57.888 58.200 0.057 0.000 1.051 60 S CB 0.361 63.598 63.200 0.061 0.000 0.948 60 S HN 0.657 nan 8.310 nan 0.000 0.493 61 Y N 4.244 124.716 120.300 0.287 0.000 2.338 61 Y HA 0.495 5.045 4.550 -0.001 0.000 0.333 61 Y C -0.151 175.885 175.900 0.227 0.000 0.968 61 Y CA -1.019 57.263 58.100 0.303 0.000 1.123 61 Y CB 1.569 40.199 38.460 0.283 0.000 1.165 61 Y HN 0.838 nan 8.280 nan 0.000 0.452 62 N N 2.995 121.513 118.700 -0.302 0.000 2.305 62 N HA 0.215 4.954 4.740 -0.001 0.000 0.248 62 N C 0.897 176.096 175.510 -0.518 0.000 1.290 62 N CA 0.258 53.097 53.050 -0.352 0.000 0.873 62 N CB 0.636 39.222 38.487 0.165 0.000 1.261 62 N HN 1.012 nan 8.380 nan 0.000 0.504 63 G N -0.606 107.605 108.800 -0.981 0.000 2.184 63 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.264 63 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.264 63 G C 0.527 175.431 174.900 0.007 0.000 0.975 63 G CA 0.230 45.119 45.100 -0.353 0.000 0.642 63 G HN 0.802 nan 8.290 nan 0.000 0.536 64 G N 0.044 108.826 108.800 -0.029 0.000 2.664 64 G HA2 0.452 4.412 3.960 -0.001 0.000 0.242 64 G HA3 0.452 4.412 3.960 -0.001 0.000 0.242 64 G C 1.089 176.084 174.900 0.158 0.000 1.225 64 G CA 0.605 45.780 45.100 0.125 0.000 0.849 64 G HN 0.875 nan 8.290 nan 0.000 0.581 65 K N -0.413 120.074 120.400 0.145 0.000 2.097 65 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 65 K C 1.117 177.644 176.600 -0.121 0.000 1.049 65 K CA 1.769 57.996 56.287 -0.101 0.000 0.933 65 K CB -0.102 32.032 32.500 -0.610 0.000 0.717 65 K HN 0.422 nan 8.250 nan 0.000 0.442 66 D N 1.679 122.001 120.400 -0.129 0.000 2.091 66 D HA -0.110 4.529 4.640 -0.001 0.000 0.199 66 D C 2.420 178.666 176.300 -0.089 0.000 0.980 66 D CA 1.735 55.636 54.000 -0.166 0.000 0.831 66 D CB -0.450 40.257 40.800 -0.155 0.000 0.987 66 D HN 0.547 nan 8.370 nan 0.000 0.460 67 C N 0.530 119.845 119.300 0.025 0.000 2.432 67 C HA 0.010 4.470 4.460 -0.001 0.000 0.280 67 C C 2.599 177.772 174.990 0.305 0.000 1.353 67 C CA 0.117 59.239 59.018 0.174 0.000 1.766 67 C CB -1.242 26.649 27.740 0.252 0.000 1.924 67 C HN 0.248 nan 8.230 nan 0.000 0.509 68 Q N 1.229 121.183 119.800 0.257 0.000 2.046 68 Q HA -0.122 4.218 4.340 -0.001 0.000 0.200 68 Q C 2.369 178.424 176.000 0.090 0.000 0.975 68 Q CA 2.144 58.111 55.803 0.273 0.000 0.836 68 Q CB -0.084 28.864 28.738 0.350 0.000 0.896 68 Q HN 0.593 nan 8.270 nan 0.000 0.428 69 V N 1.201 121.120 119.914 0.009 0.000 2.332 69 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 69 V C 2.334 178.345 176.094 -0.138 0.000 1.055 69 V CA 1.636 63.900 62.300 -0.060 0.000 1.038 69 V CB -0.626 31.021 31.823 -0.293 0.000 0.651 69 V HN 0.436 nan 8.190 nan 0.000 0.450 70 L N -0.431 120.709 121.223 -0.138 0.000 2.083 70 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 70 L C 2.151 179.123 176.870 0.171 0.000 1.083 70 L CA 1.862 56.677 54.840 -0.042 0.000 0.752 70 L CB -0.716 41.344 42.059 0.001 0.000 0.899 70 L HN 0.311 nan 8.230 nan 0.000 0.433 71 L N -1.328 119.961 121.223 0.110 0.000 2.046 71 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 71 L C 2.234 178.997 176.870 -0.178 0.000 1.077 71 L CA 1.608 56.281 54.840 -0.279 0.000 0.747 71 L CB -0.662 41.002 42.059 -0.658 0.000 0.896 71 L HN 0.213 nan 8.230 nan 0.000 0.432 72 L N -0.782 120.366 121.223 -0.126 0.000 2.012 72 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 72 L C 2.437 179.362 176.870 0.092 0.000 1.073 72 L CA 1.799 56.617 54.840 -0.037 0.000 0.748 72 L CB -1.034 41.087 42.059 0.103 0.000 0.891 72 L HN 0.251 nan 8.230 nan 0.000 0.431 73 L N -2.754 118.524 121.223 0.091 0.000 2.093 73 L HA -0.249 4.090 4.340 -0.001 0.000 0.208 73 L C 2.501 179.475 176.870 0.173 0.000 1.085 73 L CA 1.119 56.007 54.840 0.080 0.000 0.755 73 L CB -0.655 41.363 42.059 -0.069 0.000 0.904 73 L HN 0.230 nan 8.230 nan 0.000 0.435 74 Y N 0.720 121.081 120.300 0.101 0.000 2.145 74 Y HA -0.233 4.317 4.550 -0.001 0.000 0.286 74 Y C 2.387 178.416 175.900 0.214 0.000 1.145 74 Y CA 1.514 59.740 58.100 0.210 0.000 1.148 74 Y CB -0.057 38.577 38.460 0.291 0.000 0.981 74 Y HN -0.017 nan 8.280 nan 0.000 0.507 75 L N -0.999 120.376 121.223 0.253 0.000 2.046 75 L HA -0.257 4.083 4.340 -0.001 0.000 0.208 75 L C 2.813 179.822 176.870 0.230 0.000 1.077 75 L CA 1.618 56.568 54.840 0.184 0.000 0.747 75 L CB -0.955 41.120 42.059 0.026 0.000 0.896 75 L HN 0.232 nan 8.230 nan 0.000 0.432 76 S N -0.677 115.157 115.700 0.222 0.000 2.365 76 S HA -0.247 4.223 4.470 -0.001 0.000 0.225 76 S C 2.158 177.006 174.600 0.412 0.000 1.039 76 S CA 1.812 60.213 58.200 0.335 0.000 1.033 76 S CB -0.400 62.963 63.200 0.272 0.000 0.887 76 S HN 0.526 nan 8.310 nan 0.000 0.447 77 C N 1.166 120.644 119.300 0.296 0.000 2.440 77 C HA 0.111 4.571 4.460 -0.001 0.000 0.278 77 C C 2.576 177.783 174.990 0.362 0.000 1.295 77 C CA 0.437 59.636 59.018 0.302 0.000 1.738 77 C CB -1.586 26.265 27.740 0.186 0.000 1.987 77 C HN 0.590 nan 8.230 nan 0.000 0.492 78 L N -0.250 121.139 121.223 0.278 0.000 1.990 78 L HA -0.245 4.094 4.340 -0.001 0.000 0.213 78 L C 2.718 179.898 176.870 0.517 0.000 1.072 78 L CA 2.079 57.098 54.840 0.298 0.000 0.755 78 L CB -0.791 41.498 42.059 0.384 0.000 0.889 78 L HN 0.658 nan 8.230 nan 0.000 0.432 79 W N 1.463 122.977 121.300 0.355 0.000 2.335 79 W HA -0.270 4.390 4.660 -0.001 0.000 0.311 79 W C 2.384 178.912 176.519 0.014 0.000 1.213 79 W CA 2.180 59.669 57.345 0.240 0.000 1.274 79 W CB -0.106 29.388 29.460 0.057 0.000 1.148 79 W HN 0.335 nan 8.180 nan 0.000 0.498 80 E N -0.777 119.509 120.200 0.142 0.000 2.077 80 E HA -0.317 4.033 4.350 -0.001 0.000 0.193 80 E C 2.193 178.775 176.600 -0.030 0.000 0.989 80 E CA 1.672 58.063 56.400 -0.015 0.000 0.800 80 E CB -0.935 28.916 29.700 0.251 0.000 0.746 80 E HN 0.250 nan 8.360 nan 0.000 0.452 81 Y N -0.542 119.685 120.300 -0.121 0.000 2.163 81 Y HA -0.205 4.344 4.550 -0.001 0.000 0.288 81 Y C 1.486 177.096 175.900 -0.483 0.000 1.136 81 Y CA 1.895 59.811 58.100 -0.306 0.000 1.147 81 Y CB -0.152 38.050 38.460 -0.430 0.000 0.987 81 Y HN 0.152 nan 8.280 nan 0.000 0.509 82 Y N -1.123 119.112 120.300 -0.107 0.000 2.389 82 Y HA 0.066 4.616 4.550 -0.000 0.000 0.292 82 Y C 0.707 176.384 175.900 -0.371 0.000 1.117 82 Y CA -0.201 57.737 58.100 -0.270 0.000 1.195 82 Y CB 0.354 38.633 38.460 -0.302 0.000 1.076 82 Y HN -0.158 nan 8.280 nan 0.000 0.548 99 P HA 0.130 nan 4.420 nan 0.000 0.247 99 P C -0.831 176.209 177.300 -0.435 0.000 1.225 99 P CA 0.554 63.319 63.100 -0.558 0.000 0.768 99 P CB 0.430 31.656 31.700 -0.789 0.000 1.020 100 L N 0.036 121.063 121.223 -0.326 0.000 2.482 100 L HA 0.333 4.673 4.340 -0.001 0.000 0.263 100 L C 1.040 178.014 176.870 0.173 0.000 0.957 100 L CA -0.044 54.750 54.840 -0.078 0.000 0.836 100 L CB 2.075 44.068 42.059 -0.110 0.000 1.324 100 L HN -0.207 nan 8.230 nan 0.000 0.406 101 T N -1.019 113.599 114.554 0.106 0.000 3.015 101 T HA 0.379 4.729 4.350 -0.001 0.000 0.250 101 T C 0.473 175.230 174.700 0.094 0.000 1.057 101 T CA 0.099 62.268 62.100 0.115 0.000 1.066 101 T CB 0.176 69.086 68.868 0.069 0.000 0.959 101 T HN 0.312 nan 8.240 nan 0.000 0.488 102 K N 0.840 121.289 120.400 0.080 0.000 2.464 102 K HA 0.498 4.818 4.320 -0.001 0.000 0.253 102 K C -1.762 174.876 176.600 0.063 0.000 0.933 102 K CA -0.785 55.539 56.287 0.062 0.000 0.801 102 K CB 2.844 35.371 32.500 0.045 0.000 1.271 102 K HN 0.151 nan 8.250 nan 0.000 0.430 103 L N 4.375 125.627 121.223 0.049 0.000 2.278 103 L HA 0.297 4.636 4.340 -0.001 0.000 0.287 103 L C -2.394 174.485 176.870 0.014 0.000 1.072 103 L CA -1.473 53.392 54.840 0.041 0.000 0.819 103 L CB 0.734 42.796 42.059 0.006 0.000 1.176 103 L HN 0.274 nan 8.230 nan 0.000 0.435 104 P HA 0.143 nan 4.420 nan 0.000 0.261 104 P C -1.188 176.122 177.300 0.018 0.000 1.203 104 P CA 0.206 63.292 63.100 -0.023 0.000 0.767 104 P CB 0.508 32.166 31.700 -0.071 0.000 0.785 105 T N 2.411 116.989 114.554 0.039 0.000 2.909 105 T HA 0.511 4.861 4.350 -0.001 0.000 0.299 105 T C -1.055 173.704 174.700 0.098 0.000 1.073 105 T CA -0.570 61.591 62.100 0.101 0.000 0.999 105 T CB 1.804 70.730 68.868 0.097 0.000 1.098 105 T HN 0.134 nan 8.240 nan 0.000 0.477 106 V N 3.736 123.687 119.914 0.062 0.000 2.577 106 V HA 0.804 4.924 4.120 -0.001 0.000 0.303 106 V C -1.970 174.210 176.094 0.144 0.000 1.042 106 V CA -0.842 61.405 62.300 -0.087 0.000 0.872 106 V CB 1.294 32.613 31.823 -0.840 0.000 0.998 106 V HN 0.800 nan 8.190 nan 0.000 0.423 107 F N 8.376 128.349 119.950 0.039 0.000 2.477 107 F HA 0.675 5.201 4.527 -0.001 0.000 0.335 107 F C -0.764 175.032 175.800 -0.008 0.000 1.130 107 F CA -1.420 56.611 58.000 0.052 0.000 0.948 107 F CB 1.488 40.547 39.000 0.098 0.000 1.154 107 F HN 0.355 nan 8.300 nan 0.000 0.439 108 I N 5.439 125.689 120.570 -0.534 0.000 2.308 108 I HA 0.157 4.327 4.170 -0.001 0.000 0.293 108 I C 0.142 175.536 176.117 -1.204 0.000 1.078 108 I CA -0.288 60.602 61.300 -0.682 0.000 1.292 108 I CB 0.008 37.819 38.000 -0.313 0.000 1.423 108 I HN 0.508 nan 8.210 nan 0.000 0.493 109 D N 5.899 125.571 120.400 -1.212 0.000 2.264 109 D HA 0.352 4.992 4.640 -0.001 0.000 0.249 109 D C -0.652 175.218 176.300 -0.716 0.000 1.070 109 D CA 0.048 53.465 54.000 -0.971 0.000 0.912 109 D CB 0.706 41.206 40.800 -0.500 0.000 1.193 109 D HN 0.432 nan 8.370 nan 0.000 0.427 110 H N -0.260 118.734 119.070 -0.128 0.000 2.768 110 H HA 0.175 4.730 4.556 -0.000 0.000 0.371 110 H C 0.274 175.587 175.328 -0.024 0.000 1.151 110 H CA -0.715 55.297 56.048 -0.061 0.000 1.165 110 H CB 1.679 31.423 29.762 -0.031 0.000 1.722 110 H HN 0.290 nan 8.280 nan 0.000 0.543 111 D N 0.006 120.456 120.400 0.084 0.000 2.263 111 D HA -0.175 4.465 4.640 -0.001 0.000 0.208 111 D C 0.754 177.067 176.300 0.022 0.000 0.971 111 D CA 1.015 55.036 54.000 0.035 0.000 0.867 111 D CB -0.002 40.804 40.800 0.011 0.000 0.929 111 D HN 0.664 nan 8.370 nan 0.000 0.492 112 D N -0.641 119.777 120.400 0.029 0.000 2.358 112 D HA 0.020 4.659 4.640 -0.001 0.000 0.224 112 D C -0.122 176.130 176.300 -0.079 0.000 1.123 112 D CA -0.338 53.633 54.000 -0.048 0.000 0.833 112 D CB -0.683 40.078 40.800 -0.065 0.000 0.946 112 D HN -0.086 nan 8.370 nan 0.000 0.505 113 T N 0.819 115.389 114.554 0.026 0.000 2.907 113 T HA 0.185 4.534 4.350 -0.001 0.000 0.298 113 T C 0.101 174.814 174.700 0.022 0.000 1.017 113 T CA -0.337 61.814 62.100 0.085 0.000 1.118 113 T CB 0.294 69.310 68.868 0.248 0.000 0.948 113 T HN -0.056 nan 8.240 nan 0.000 0.531 114 F N 2.442 122.391 119.950 -0.002 0.000 2.578 114 F HA 0.127 4.654 4.527 -0.001 0.000 0.376 114 F C 1.640 177.415 175.800 -0.041 0.000 1.085 114 F CA -0.143 57.820 58.000 -0.060 0.000 1.260 114 F CB 0.625 39.530 39.000 -0.159 0.000 1.095 114 F HN 0.501 nan 8.300 nan 0.000 0.573 115 K N 1.504 121.988 120.400 0.139 0.000 2.063 115 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 115 K C 1.816 178.453 176.600 0.062 0.000 1.048 115 K CA 2.187 58.522 56.287 0.080 0.000 0.928 115 K CB -0.580 31.948 32.500 0.046 0.000 0.713 115 K HN 0.710 nan 8.250 nan 0.000 0.442 116 T N 1.366 115.941 114.554 0.036 0.000 2.699 116 T HA -0.182 4.168 4.350 -0.001 0.000 0.268 116 T C 1.570 176.261 174.700 -0.015 0.000 1.036 116 T CA 1.485 63.562 62.100 -0.039 0.000 1.147 116 T CB -0.313 68.442 68.868 -0.189 0.000 0.862 116 T HN 0.116 nan 8.240 nan 0.000 0.446 117 L N 1.368 122.582 121.223 -0.014 0.000 2.005 117 L HA -0.028 4.312 4.340 -0.001 0.000 0.207 117 L C 2.471 179.352 176.870 0.019 0.000 1.072 117 L CA 1.734 56.571 54.840 -0.006 0.000 0.744 117 L CB -0.775 41.286 42.059 0.004 0.000 0.895 117 L HN 0.115 nan 8.230 nan 0.000 0.433 118 E N 0.011 120.236 120.200 0.043 0.000 2.068 118 E HA -0.285 4.065 4.350 -0.001 0.000 0.207 118 E C 1.972 178.580 176.600 0.013 0.000 1.032 118 E CA 1.758 58.178 56.400 0.032 0.000 0.839 118 E CB -0.710 29.046 29.700 0.092 0.000 0.758 118 E HN 0.543 nan 8.360 nan 0.000 0.457 119 N N 0.452 119.176 118.700 0.042 0.000 2.043 119 N HA -0.160 4.580 4.740 -0.001 0.000 0.193 119 N C 1.696 177.238 175.510 0.053 0.000 1.037 119 N CA 0.868 53.942 53.050 0.039 0.000 0.851 119 N CB -0.784 37.730 38.487 0.046 0.000 1.027 119 N HN 0.123 nan 8.380 nan 0.000 0.422 120 F N 1.498 121.415 119.950 -0.056 0.000 2.095 120 F HA -0.105 4.422 4.527 -0.001 0.000 0.298 120 F C 2.105 177.888 175.800 -0.027 0.000 1.104 120 F CA 1.155 59.132 58.000 -0.039 0.000 1.232 120 F CB -0.325 38.649 39.000 -0.043 0.000 0.987 120 F HN -0.040 nan 8.300 nan 0.000 0.475 121 I N 0.276 120.835 120.570 -0.018 0.000 2.127 121 I HA -0.333 3.837 4.170 -0.001 0.000 0.241 121 I C 2.550 178.624 176.117 -0.073 0.000 1.075 121 I CA 2.016 63.247 61.300 -0.115 0.000 1.334 121 I CB -0.747 36.987 38.000 -0.442 0.000 1.040 121 I HN 0.268 nan 8.210 nan 0.000 0.405 122 E N 1.202 121.356 120.200 -0.077 0.000 2.058 122 E HA -0.269 4.080 4.350 -0.001 0.000 0.194 122 E C 2.013 178.558 176.600 -0.091 0.000 0.997 122 E CA 1.620 57.991 56.400 -0.049 0.000 0.801 122 E CB -0.013 29.673 29.700 -0.022 0.000 0.746 122 E HN 0.530 nan 8.360 nan 0.000 0.450 123 E N -0.387 119.728 120.200 -0.142 0.000 2.107 123 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 123 E C 2.258 178.674 176.600 -0.306 0.000 0.982 123 E CA 1.583 57.867 56.400 -0.193 0.000 0.809 123 E CB -0.060 29.538 29.700 -0.171 0.000 0.756 123 E HN 0.468 nan 8.360 nan 0.000 0.459 124 T N -0.309 113.988 114.554 -0.427 0.000 2.962 124 T HA -0.128 4.222 4.350 -0.001 0.000 0.270 124 T C 2.148 176.666 174.700 -0.304 0.000 1.088 124 T CA 1.233 63.026 62.100 -0.513 0.000 1.127 124 T CB -0.280 68.297 68.868 -0.484 0.000 0.883 124 T HN 0.129 nan 8.240 nan 0.000 0.493 125 S N 1.752 117.367 115.700 -0.143 0.000 2.399 125 S HA -0.022 4.448 4.470 -0.001 0.000 0.231 125 S C 1.974 176.508 174.600 -0.111 0.000 1.022 125 S CA 0.852 59.002 58.200 -0.083 0.000 0.983 125 S CB -0.853 62.339 63.200 -0.013 0.000 0.803 125 S HN 0.499 nan 8.310 nan 0.000 0.480 126 L N 1.073 122.207 121.223 -0.149 0.000 2.095 126 L HA 0.162 4.501 4.340 -0.001 0.000 0.204 126 L C 3.010 179.761 176.870 -0.199 0.000 1.080 126 L CA 1.359 56.116 54.840 -0.139 0.000 0.759 126 L CB -0.448 41.536 42.059 -0.124 0.000 0.914 126 L HN 0.305 nan 8.230 nan 0.000 0.439 127 R N -0.572 119.725 120.500 -0.338 0.000 2.091 127 R HA -0.216 4.124 4.340 -0.001 0.000 0.238 127 R C 1.538 177.602 176.300 -0.393 0.000 1.136 127 R CA 1.841 57.661 56.100 -0.466 0.000 0.959 127 R CB -0.172 29.671 30.300 -0.762 0.000 0.856 127 R HN 0.280 nan 8.270 nan 0.000 0.437 128 Y N 0.166 120.359 120.300 -0.179 0.000 2.457 128 Y HA 0.337 4.886 4.550 -0.001 0.000 0.263 128 Y C 0.420 176.227 175.900 -0.155 0.000 1.164 128 Y CA -0.253 57.732 58.100 -0.191 0.000 1.274 128 Y CB 0.453 38.750 38.460 -0.272 0.000 1.097 128 Y HN -0.039 nan 8.280 nan 0.000 0.523 129 S N 0.927 116.617 115.700 -0.017 0.000 3.628 129 S HA -0.180 4.289 4.470 -0.001 0.000 0.373 129 S C -0.145 174.452 174.600 -0.005 0.000 0.968 129 S CA 0.151 58.343 58.200 -0.013 0.000 1.215 129 S CB -1.972 61.228 63.200 0.000 0.000 0.912 129 S HN 0.320 nan 8.310 nan 0.000 0.495 130 L N 1.011 122.219 121.223 -0.026 0.000 2.326 130 L HA 0.453 4.792 4.340 -0.001 0.000 0.278 130 L C 0.857 177.731 176.870 0.007 0.000 1.092 130 L CA -0.292 54.526 54.840 -0.036 0.000 0.810 130 L CB 1.348 43.351 42.059 -0.094 0.000 1.153 130 L HN 0.306 nan 8.230 nan 0.000 0.439 131 S N 3.728 119.444 115.700 0.025 0.000 2.485 131 S HA 0.280 4.750 4.470 -0.001 0.000 0.312 131 S C -0.470 174.186 174.600 0.093 0.000 1.102 131 S CA -0.695 57.539 58.200 0.057 0.000 1.066 131 S CB -0.144 63.088 63.200 0.053 0.000 1.102 131 S HN 0.386 nan 8.310 nan 0.000 0.519 132 L N 7.637 128.930 121.223 0.116 0.000 2.259 132 L HA 0.444 4.783 4.340 -0.001 0.000 0.288 132 L C -0.710 176.301 176.870 0.235 0.000 1.051 132 L CA -0.579 54.364 54.840 0.171 0.000 0.824 132 L CB 0.358 42.505 42.059 0.147 0.000 1.206 132 L HN 0.701 nan 8.230 nan 0.000 0.429 133 Y N 4.901 125.298 120.300 0.162 0.000 2.359 133 Y HA 0.352 4.901 4.550 -0.001 0.000 0.334 133 Y C -0.240 175.743 175.900 0.137 0.000 1.058 133 Y CA -0.055 58.170 58.100 0.208 0.000 1.244 133 Y CB 0.589 39.266 38.460 0.362 0.000 1.187 133 Y HN 0.609 nan 8.280 nan 0.000 0.510 134 E N 4.748 124.860 120.200 -0.148 0.000 2.191 134 E HA 0.219 4.568 4.350 -0.001 0.000 0.263 134 E C -0.736 175.647 176.600 -0.362 0.000 0.881 134 E CA -0.769 55.574 56.400 -0.097 0.000 0.757 134 E CB 1.487 31.204 29.700 0.029 0.000 1.147 134 E HN 0.769 nan 8.360 nan 0.000 0.414 135 S N 2.032 117.581 115.700 -0.252 0.000 2.600 135 S HA 0.022 4.491 4.470 -0.001 0.000 0.265 135 S C 0.208 174.664 174.600 -0.240 0.000 1.325 135 S CA -0.771 57.299 58.200 -0.217 0.000 1.002 135 S CB 0.979 64.063 63.200 -0.194 0.000 0.921 135 S HN 0.488 nan 8.310 nan 0.000 0.554 136 D N 0.344 120.634 120.400 -0.182 0.000 2.346 136 D HA 0.037 4.677 4.640 -0.001 0.000 0.260 136 D C 1.456 177.660 176.300 -0.161 0.000 1.252 136 D CA -0.338 53.575 54.000 -0.145 0.000 0.895 136 D CB 0.531 41.270 40.800 -0.102 0.000 1.097 136 D HN 0.734 nan 8.370 nan 0.000 0.489 137 R N 3.270 123.682 120.500 -0.148 0.000 2.159 137 R HA -0.141 4.198 4.340 -0.001 0.000 0.237 137 R C 0.101 176.348 176.300 -0.088 0.000 1.131 137 R CA 1.347 57.364 56.100 -0.138 0.000 0.982 137 R CB 0.088 30.344 30.300 -0.074 0.000 0.868 137 R HN 0.338 nan 8.270 nan 0.000 0.453 138 D N 0.435 120.795 120.400 -0.067 0.000 2.339 138 D HA 0.001 4.641 4.640 -0.001 0.000 0.217 138 D C -0.271 176.003 176.300 -0.043 0.000 1.050 138 D CA 0.248 54.222 54.000 -0.043 0.000 0.856 138 D CB 0.307 41.087 40.800 -0.033 0.000 0.922 138 D HN 0.225 nan 8.370 nan 0.000 0.518 139 K N 1.282 121.646 120.400 -0.061 0.000 2.276 139 K HA 0.164 4.483 4.320 -0.001 0.000 0.285 139 K C -0.645 175.931 176.600 -0.040 0.000 1.062 139 K CA -0.405 55.852 56.287 -0.051 0.000 0.918 139 K CB 1.101 33.563 32.500 -0.062 0.000 1.055 139 K HN -0.071 nan 8.250 nan 0.000 0.477 140 C N 6.334 125.622 119.300 -0.020 0.000 2.464 140 C HA 0.285 4.745 4.460 -0.001 0.000 0.370 140 C C -0.792 174.194 174.990 -0.007 0.000 1.267 140 C CA 0.067 59.083 59.018 -0.004 0.000 1.781 140 C CB -1.558 26.181 27.740 -0.001 0.000 2.431 140 C HN 0.976 nan 8.230 nan 0.000 0.556 141 E N 3.271 123.473 120.200 0.003 0.000 2.388 141 E HA 0.400 4.750 4.350 -0.001 0.000 0.281 141 E C -0.690 175.919 176.600 0.014 0.000 1.046 141 E CA -0.690 55.705 56.400 -0.007 0.000 0.825 141 E CB 0.581 30.264 29.700 -0.029 0.000 1.243 141 E HN 0.551 nan 8.360 nan 0.000 0.438 142 T N -0.810 113.737 114.554 -0.011 0.000 2.748 142 T HA 0.109 4.459 4.350 -0.001 0.000 0.304 142 T C 1.404 176.098 174.700 -0.010 0.000 1.041 142 T CA -0.586 61.507 62.100 -0.011 0.000 1.033 142 T CB 0.481 69.308 68.868 -0.069 0.000 0.995 142 T HN 0.521 nan 8.240 nan 0.000 0.536 143 M N 0.921 120.542 119.600 0.035 0.000 2.117 143 M HA -0.045 4.435 4.480 -0.001 0.000 0.262 143 M C 2.823 178.996 176.300 -0.213 0.000 1.065 143 M CA 2.006 57.371 55.300 0.109 0.000 1.114 143 M CB -1.922 30.880 32.600 0.337 0.000 1.361 143 M HN 0.958 nan 8.290 nan 0.000 0.408 144 A N 0.258 122.630 122.820 -0.747 0.000 1.883 144 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 144 A C 2.022 179.324 177.584 -0.469 0.000 1.186 144 A CA 2.015 53.269 52.037 -1.304 0.000 0.624 144 A CB -0.788 17.406 19.000 -1.343 0.000 0.822 144 A HN 0.574 nan 8.150 nan 0.000 0.444 145 E N -0.360 119.687 120.200 -0.255 0.000 2.077 145 E HA -0.095 4.255 4.350 -0.001 0.000 0.193 145 E C 2.317 178.892 176.600 -0.042 0.000 0.989 145 E CA 1.008 57.344 56.400 -0.106 0.000 0.800 145 E CB -0.321 29.332 29.700 -0.077 0.000 0.746 145 E HN 0.624 nan 8.360 nan 0.000 0.452 146 A N 0.523 123.314 122.820 -0.048 0.000 1.940 146 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 146 A C 1.874 179.426 177.584 -0.055 0.000 1.176 146 A CA 1.228 53.229 52.037 -0.060 0.000 0.631 146 A CB -0.700 18.224 19.000 -0.127 0.000 0.814 146 A HN 0.207 nan 8.150 nan 0.000 0.446 147 F N -0.403 119.555 119.950 0.014 0.000 2.325 147 F HA -0.025 4.501 4.527 -0.000 0.000 0.299 147 F C 2.297 178.219 175.800 0.204 0.000 1.090 147 F CA 1.398 59.494 58.000 0.161 0.000 1.392 147 F CB -0.086 39.115 39.000 0.334 0.000 1.053 147 F HN 0.284 nan 8.300 nan 0.000 0.521 148 E N 0.210 120.556 120.200 0.243 0.000 2.085 148 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 148 E C 2.060 178.734 176.600 0.123 0.000 0.994 148 E CA 2.124 58.626 56.400 0.170 0.000 0.801 148 E CB -0.583 29.164 29.700 0.078 0.000 0.743 148 E HN 0.219 nan 8.360 nan 0.000 0.453 149 T N 0.318 114.930 114.554 0.096 0.000 2.777 149 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 149 T C 1.510 176.261 174.700 0.084 0.000 1.040 149 T CA 1.233 63.381 62.100 0.081 0.000 1.141 149 T CB -0.574 68.346 68.868 0.087 0.000 0.868 149 T HN 0.304 nan 8.240 nan 0.000 0.444 150 F N 1.997 121.889 119.950 -0.098 0.000 2.095 150 F HA -0.041 4.485 4.527 -0.000 0.000 0.298 150 F C 1.851 177.604 175.800 -0.079 0.000 1.104 150 F CA 1.195 59.015 58.000 -0.300 0.000 1.232 150 F CB -0.561 38.071 39.000 -0.613 0.000 0.987 150 F HN 0.036 nan 8.300 nan 0.000 0.475 151 L N -0.013 121.152 121.223 -0.096 0.000 2.131 151 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 151 L C 2.482 179.282 176.870 -0.116 0.000 1.092 151 L CA 1.274 56.038 54.840 -0.128 0.000 0.759 151 L CB -0.834 41.307 42.059 0.137 0.000 0.903 151 L HN 0.273 nan 8.230 nan 0.000 0.435 152 Q N -0.647 119.109 119.800 -0.073 0.000 2.124 152 Q HA -0.157 4.183 4.340 -0.001 0.000 0.202 152 Q C 2.318 178.221 176.000 -0.162 0.000 0.977 152 Q CA 1.358 57.116 55.803 -0.075 0.000 0.850 152 Q CB -0.034 28.682 28.738 -0.036 0.000 0.901 152 Q HN 0.377 nan 8.270 nan 0.000 0.429 153 V N -0.487 119.270 119.914 -0.262 0.000 2.488 153 V HA -0.115 4.004 4.120 -0.001 0.000 0.246 153 V C 0.455 176.105 176.094 -0.741 0.000 1.046 153 V CA 1.191 63.214 62.300 -0.461 0.000 1.053 153 V CB -0.074 31.481 31.823 -0.446 0.000 0.679 153 V HN 0.193 nan 8.190 nan 0.000 0.458 154 F N 1.016 120.720 119.950 -0.411 0.000 2.449 154 F HA 0.403 4.930 4.527 -0.000 0.000 0.329 154 F C -1.519 174.109 175.800 -0.287 0.000 1.245 154 F CA -2.383 55.386 58.000 -0.384 0.000 1.193 154 F CB 0.709 39.349 39.000 -0.601 0.000 1.425 154 F HN 0.061 nan 8.300 nan 0.000 0.544 155 P HA -0.200 nan 4.420 nan 0.000 0.225 155 P C 1.193 178.517 177.300 0.041 0.000 1.148 155 P CA 1.222 64.319 63.100 -0.005 0.000 0.779 155 P CB 0.223 31.919 31.700 -0.007 0.000 0.780 156 E N 0.131 120.365 120.200 0.057 0.000 2.418 156 E HA -0.045 4.305 4.350 -0.001 0.000 0.197 156 E C -0.106 176.543 176.600 0.082 0.000 1.026 156 E CA 0.505 56.951 56.400 0.078 0.000 0.862 156 E CB -1.338 28.412 29.700 0.084 0.000 0.799 156 E HN 0.081 nan 8.360 nan 0.000 0.518 157 T N 2.189 116.773 114.554 0.049 0.000 2.829 157 T HA 0.119 4.468 4.350 -0.001 0.000 0.293 157 T C 0.613 175.359 174.700 0.077 0.000 0.970 157 T CA 0.102 62.223 62.100 0.035 0.000 1.168 157 T CB 1.078 69.942 68.868 -0.007 0.000 0.911 157 T HN 0.145 nan 8.240 nan 0.000 0.535 158 K N 1.068 121.511 120.400 0.073 0.000 2.391 158 K HA 0.451 4.771 4.320 -0.001 0.000 0.197 158 K C 0.506 177.081 176.600 -0.041 0.000 1.087 158 K CA -0.074 56.280 56.287 0.111 0.000 1.012 158 K CB 0.899 33.545 32.500 0.242 0.000 0.925 158 K HN 0.638 nan 8.250 nan 0.000 0.547 159 A N 1.309 124.009 122.820 -0.199 0.000 2.574 159 A HA 0.681 5.000 4.320 -0.001 0.000 0.297 159 A C -1.442 176.004 177.584 -0.230 0.000 1.062 159 A CA -0.676 51.172 52.037 -0.315 0.000 0.686 159 A CB 1.317 19.783 19.000 -0.891 0.000 1.285 159 A HN 0.074 nan 8.150 nan 0.000 0.403 160 I N 1.835 122.285 120.570 -0.200 0.000 2.569 160 I HA 0.340 4.510 4.170 -0.001 0.000 0.290 160 I C -0.651 175.314 176.117 -0.254 0.000 1.088 160 I CA -1.019 60.121 61.300 -0.266 0.000 1.047 160 I CB 2.121 39.832 38.000 -0.482 0.000 1.237 160 I HN 0.376 nan 8.210 nan 0.000 0.421 161 V N 6.903 126.600 119.914 -0.363 0.000 2.583 161 V HA 0.380 4.500 4.120 -0.001 0.000 0.287 161 V C 0.089 175.828 176.094 -0.593 0.000 1.051 161 V CA -0.021 61.972 62.300 -0.512 0.000 1.010 161 V CB 1.245 32.604 31.823 -0.773 0.000 0.988 161 V HN 0.433 nan 8.190 nan 0.000 0.478 162 I N 2.843 123.151 120.570 -0.436 0.000 2.533 162 I HA 0.489 4.658 4.170 -0.001 0.000 0.290 162 I C 0.757 176.704 176.117 -0.283 0.000 1.056 162 I CA -0.504 60.594 61.300 -0.336 0.000 1.057 162 I CB 2.064 39.916 38.000 -0.245 0.000 1.240 162 I HN 0.667 nan 8.210 nan 0.000 0.423 163 G N 6.357 115.023 108.800 -0.223 0.000 3.943 163 G HA2 0.415 4.375 3.960 -0.001 0.000 0.275 163 G HA3 0.415 4.375 3.960 -0.001 0.000 0.275 163 G C -0.323 174.486 174.900 -0.151 0.000 1.234 163 G CA 0.015 45.008 45.100 -0.179 0.000 1.522 163 G HN 0.514 nan 8.290 nan 0.000 0.636 164 I N -0.349 120.123 120.570 -0.163 0.000 2.577 164 I HA 0.699 4.869 4.170 -0.001 0.000 0.305 164 I C -0.208 175.811 176.117 -0.163 0.000 0.986 164 I CA -1.293 59.926 61.300 -0.134 0.000 1.189 164 I CB 1.314 39.237 38.000 -0.128 0.000 1.355 164 I HN 0.102 nan 8.210 nan 0.000 0.476 165 R N 4.021 124.449 120.500 -0.121 0.000 2.795 165 R HA 0.362 4.702 4.340 -0.001 0.000 0.275 165 R C 0.505 176.769 176.300 -0.058 0.000 0.981 165 R CA -0.815 55.216 56.100 -0.117 0.000 0.917 165 R CB 1.249 31.516 30.300 -0.056 0.000 1.202 165 R HN 0.633 nan 8.270 nan 0.000 0.469 166 H N 0.560 119.634 119.070 0.007 0.000 2.390 166 H HA -0.135 4.421 4.556 -0.001 0.000 0.298 166 H C 1.677 177.026 175.328 0.037 0.000 1.106 166 H CA 2.403 58.463 56.048 0.020 0.000 1.297 166 H CB 0.004 29.785 29.762 0.031 0.000 1.375 166 H HN 0.678 nan 8.280 nan 0.000 0.509 167 T N -1.273 113.374 114.554 0.154 0.000 3.072 167 T HA -0.058 4.292 4.350 -0.001 0.000 0.266 167 T C 0.564 175.317 174.700 0.088 0.000 1.127 167 T CA 0.142 62.306 62.100 0.106 0.000 1.107 167 T CB -0.002 68.914 68.868 0.080 0.000 0.910 167 T HN 0.059 nan 8.240 nan 0.000 0.513 168 D N 2.842 123.288 120.400 0.076 0.000 2.357 168 D HA 0.276 4.916 4.640 -0.001 0.000 0.242 168 D C -2.474 173.885 176.300 0.098 0.000 1.153 168 D CA -1.953 52.086 54.000 0.066 0.000 0.918 168 D CB 0.300 41.122 40.800 0.037 0.000 1.181 168 D HN 0.123 nan 8.370 nan 0.000 0.435 169 P HA -0.061 nan 4.420 nan 0.000 0.262 169 P C 0.069 177.489 177.300 0.199 0.000 1.182 169 P CA 0.111 63.253 63.100 0.071 0.000 0.761 169 P CB 0.038 31.707 31.700 -0.052 0.000 0.795 170 F N 1.633 121.637 119.950 0.091 0.000 3.093 170 F HA -0.172 4.355 4.527 -0.001 0.000 0.287 170 F C 1.547 177.477 175.800 0.216 0.000 0.882 170 F CA 1.336 59.425 58.000 0.148 0.000 1.063 170 F CB -2.313 36.763 39.000 0.126 0.000 1.097 170 F HN 0.500 nan 8.300 nan 0.000 0.604 171 G N -0.615 108.369 108.800 0.307 0.000 2.838 171 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.210 171 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.210 171 G C 1.275 176.321 174.900 0.242 0.000 1.153 171 G CA 0.568 45.782 45.100 0.190 0.000 0.778 171 G HN 0.511 nan 8.290 nan 0.000 0.539 172 E N 1.172 121.512 120.200 0.233 0.000 2.110 172 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 172 E C 2.067 178.737 176.600 0.115 0.000 0.988 172 E CA 1.118 57.600 56.400 0.136 0.000 0.804 172 E CB -0.199 29.550 29.700 0.082 0.000 0.745 172 E HN 0.687 nan 8.360 nan 0.000 0.458 173 H N -0.008 119.087 119.070 0.042 0.000 2.547 173 H HA 0.121 4.677 4.556 -0.001 0.000 0.266 173 H C 0.618 175.978 175.328 0.053 0.000 0.988 173 H CA -0.119 55.934 56.048 0.008 0.000 1.147 173 H CB -0.424 29.301 29.762 -0.063 0.000 1.365 173 H HN 0.102 nan 8.280 nan 0.000 0.589 174 L N 1.543 122.545 121.223 -0.367 0.000 2.452 174 L HA 0.237 4.577 4.340 -0.001 0.000 0.267 174 L C 0.205 177.033 176.870 -0.069 0.000 1.188 174 L CA 0.078 54.698 54.840 -0.367 0.000 0.821 174 L CB 0.692 42.552 42.059 -0.332 0.000 1.102 174 L HN 0.089 nan 8.230 nan 0.000 0.470 175 K N 1.849 122.194 120.400 -0.092 0.000 2.375 175 K HA 0.325 4.645 4.320 -0.001 0.000 0.249 175 K C -1.937 174.647 176.600 -0.027 0.000 0.942 175 K CA -1.604 54.678 56.287 -0.010 0.000 0.806 175 K CB 2.084 34.593 32.500 0.015 0.000 1.227 175 K HN 0.107 nan 8.250 nan 0.000 0.430 176 P HA -0.140 nan 4.420 nan 0.000 0.217 176 P C -0.462 176.846 177.300 0.015 0.000 1.148 176 P CA 1.334 64.435 63.100 0.002 0.000 0.834 176 P CB 0.215 31.931 31.700 0.027 0.000 0.783 177 I N -1.353 119.251 120.570 0.058 0.000 2.500 177 I HA 0.358 4.527 4.170 -0.001 0.000 0.286 177 I C -0.498 175.732 176.117 0.189 0.000 1.063 177 I CA -0.513 60.864 61.300 0.128 0.000 1.062 177 I CB 2.226 40.330 38.000 0.174 0.000 1.223 177 I HN -0.237 nan 8.210 nan 0.000 0.435 178 Q N 5.994 125.911 119.800 0.196 0.000 2.313 178 Q HA 0.366 4.706 4.340 -0.001 0.000 0.260 178 Q C -1.392 174.554 176.000 -0.089 0.000 0.972 178 Q CA -0.858 54.983 55.803 0.063 0.000 0.886 178 Q CB 2.157 30.867 28.738 -0.046 0.000 1.373 178 Q HN 0.482 nan 8.270 nan 0.000 0.416 179 K N 1.690 121.912 120.400 -0.297 0.000 2.469 179 K HA 0.069 4.389 4.320 -0.001 0.000 0.274 179 K C 0.351 176.713 176.600 -0.396 0.000 0.983 179 K CA 0.641 56.617 56.287 -0.518 0.000 0.974 179 K CB 0.301 32.489 32.500 -0.519 0.000 0.913 179 K HN 0.731 nan 8.250 nan 0.000 0.493 180 T N -0.247 113.986 114.554 -0.534 0.000 2.663 180 T HA -0.022 4.328 4.350 -0.001 0.000 0.325 180 T C 0.346 174.858 174.700 -0.314 0.000 1.059 180 T CA -0.624 61.131 62.100 -0.576 0.000 1.039 180 T CB 0.418 68.814 68.868 -0.787 0.000 0.996 180 T HN 0.363 nan 8.240 nan 0.000 0.539 181 D N -0.353 119.909 120.400 -0.229 0.000 2.423 181 D HA 0.463 5.102 4.640 -0.001 0.000 0.255 181 D C 1.505 177.826 176.300 0.035 0.000 1.174 181 D CA -0.114 53.853 54.000 -0.056 0.000 1.008 181 D CB 0.802 41.613 40.800 0.018 0.000 1.101 181 D HN 0.671 nan 8.370 nan 0.000 0.516 182 A N 1.314 124.157 122.820 0.037 0.000 1.940 182 A HA -0.231 4.089 4.320 -0.001 0.000 0.219 182 A C 1.588 179.218 177.584 0.076 0.000 1.176 182 A CA 1.692 53.754 52.037 0.041 0.000 0.631 182 A CB -0.669 18.344 19.000 0.023 0.000 0.814 182 A HN 0.676 nan 8.150 nan 0.000 0.446 183 N N -1.744 117.031 118.700 0.125 0.000 2.396 183 N HA -0.107 4.633 4.740 -0.001 0.000 0.180 183 N C 0.243 175.770 175.510 0.028 0.000 1.028 183 N CA 0.431 53.531 53.050 0.083 0.000 0.893 183 N CB -0.368 38.172 38.487 0.088 0.000 0.967 183 N HN 0.614 nan 8.380 nan 0.000 0.440 184 W N 2.381 123.651 121.300 -0.051 0.000 2.359 184 W HA 0.455 5.115 4.660 -0.001 0.000 0.344 184 W C -1.750 174.734 176.519 -0.059 0.000 1.170 184 W CA -1.716 55.590 57.345 -0.065 0.000 1.296 184 W CB 0.313 29.658 29.460 -0.193 0.000 1.197 184 W HN -0.124 nan 8.180 nan 0.000 0.618 185 P HA -0.081 nan 4.420 nan 0.000 0.269 185 P C -0.478 176.901 177.300 0.131 0.000 1.215 185 P CA 0.030 63.267 63.100 0.229 0.000 0.780 185 P CB 0.758 32.690 31.700 0.387 0.000 0.898 186 D N 1.986 122.454 120.400 0.113 0.000 2.344 186 D HA 0.285 4.924 4.640 -0.001 0.000 0.253 186 D C -0.655 175.721 176.300 0.126 0.000 1.255 186 D CA 0.046 54.055 54.000 0.015 0.000 0.894 186 D CB -0.868 39.954 40.800 0.037 0.000 1.067 186 D HN 0.245 nan 8.370 nan 0.000 0.492 187 F N 1.381 121.323 119.950 -0.014 0.000 2.711 187 F HA 0.477 5.004 4.527 -0.001 0.000 0.313 187 F C -1.579 174.122 175.800 -0.165 0.000 1.141 187 F CA -1.484 56.496 58.000 -0.033 0.000 0.941 187 F CB 0.696 39.708 39.000 0.021 0.000 1.349 187 F HN -0.061 nan 8.300 nan 0.000 0.464 188 Y N 1.871 122.216 120.300 0.075 0.000 2.365 188 Y HA 0.453 5.002 4.550 -0.001 0.000 0.340 188 Y C 0.529 176.407 175.900 -0.035 0.000 1.016 188 Y CA -0.222 57.819 58.100 -0.099 0.000 1.196 188 Y CB 0.854 39.124 38.460 -0.315 0.000 1.167 188 Y HN 0.362 nan 8.280 nan 0.000 0.509 189 R N 4.618 125.121 120.500 0.006 0.000 2.401 189 R HA 0.277 4.617 4.340 -0.001 0.000 0.299 189 R C -1.108 175.157 176.300 -0.060 0.000 1.064 189 R CA -0.191 55.882 56.100 -0.046 0.000 1.000 189 R CB 0.280 30.469 30.300 -0.184 0.000 0.973 189 R HN 0.582 nan 8.270 nan 0.000 0.438 190 L N 4.024 125.181 121.223 -0.110 0.000 2.265 190 L HA 0.285 4.625 4.340 -0.001 0.000 0.289 190 L C 0.043 176.832 176.870 -0.134 0.000 1.033 190 L CA -0.193 54.582 54.840 -0.108 0.000 0.814 190 L CB 1.323 43.318 42.059 -0.107 0.000 1.203 190 L HN 0.506 nan 8.230 nan 0.000 0.423 191 Q N 4.628 124.364 119.800 -0.108 0.000 2.965 191 Q HA 0.244 4.584 4.340 -0.001 0.000 0.288 191 Q C -2.024 173.918 176.000 -0.096 0.000 0.974 191 Q CA -1.437 54.283 55.803 -0.138 0.000 0.849 191 Q CB 1.663 30.303 28.738 -0.163 0.000 1.280 191 Q HN 0.378 nan 8.270 nan 0.000 0.441 192 P HA 0.008 nan 4.420 nan 0.000 0.255 192 P C 0.266 177.560 177.300 -0.010 0.000 1.248 192 P CA 0.175 63.277 63.100 0.002 0.000 0.807 192 P CB 0.378 32.082 31.700 0.007 0.000 1.150 193 L N -1.296 119.824 121.223 -0.171 0.000 2.808 193 L HA 0.273 4.612 4.340 -0.001 0.000 0.246 193 L C 1.609 178.299 176.870 -0.300 0.000 1.153 193 L CA 0.336 54.958 54.840 -0.362 0.000 0.956 193 L CB -0.504 41.272 42.059 -0.472 0.000 1.270 193 L HN -0.196 nan 8.230 nan 0.000 0.528 194 L N -0.185 120.905 121.223 -0.222 0.000 2.079 194 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 194 L C 2.309 179.072 176.870 -0.179 0.000 1.081 194 L CA 1.364 55.995 54.840 -0.350 0.000 0.752 194 L CB -0.735 40.932 42.059 -0.652 0.000 0.896 194 L HN 0.549 nan 8.230 nan 0.000 0.433 195 H N -3.104 116.013 119.070 0.077 0.000 2.547 195 H HA -0.050 4.505 4.556 -0.001 0.000 0.266 195 H C -0.063 175.336 175.328 0.118 0.000 0.988 195 H CA -0.441 55.694 56.048 0.146 0.000 1.147 195 H CB -0.558 29.257 29.762 0.089 0.000 1.365 195 H HN 0.187 nan 8.280 nan 0.000 0.589 196 W N 3.873 124.959 121.300 -0.357 0.000 2.272 196 W HA 0.170 4.830 4.660 -0.000 0.000 0.318 196 W C 0.329 176.774 176.519 -0.123 0.000 1.255 196 W CA -0.295 56.905 57.345 -0.241 0.000 1.200 196 W CB 0.601 29.869 29.460 -0.320 0.000 1.170 196 W HN 0.332 nan 8.180 nan 0.000 0.549 197 N N 1.222 119.975 118.700 0.089 0.000 2.525 197 N HA 0.374 5.114 4.740 -0.001 0.000 0.288 197 N C 0.367 175.907 175.510 0.050 0.000 1.242 197 N CA -0.731 52.358 53.050 0.065 0.000 0.905 197 N CB 0.391 38.908 38.487 0.051 0.000 1.258 197 N HN 0.257 nan 8.380 nan 0.000 0.551 198 L N 0.029 121.265 121.223 0.021 0.000 2.013 198 L HA -0.063 4.277 4.340 -0.001 0.000 0.212 198 L C 2.151 179.023 176.870 0.004 0.000 1.073 198 L CA 2.334 57.134 54.840 -0.065 0.000 0.753 198 L CB -1.439 40.645 42.059 0.042 0.000 0.890 198 L HN 0.848 nan 8.230 nan 0.000 0.432 199 A N -0.783 122.163 122.820 0.210 0.000 1.933 199 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 199 A C 2.037 179.804 177.584 0.306 0.000 1.175 199 A CA 2.045 54.339 52.037 0.428 0.000 0.628 199 A CB -0.960 18.271 19.000 0.385 0.000 0.814 199 A HN 0.699 nan 8.150 nan 0.000 0.444 200 N N 0.083 118.873 118.700 0.151 0.000 2.106 200 N HA -0.101 4.638 4.740 -0.001 0.000 0.188 200 N C 1.538 177.202 175.510 0.256 0.000 1.029 200 N CA 1.387 54.490 53.050 0.089 0.000 0.848 200 N CB -0.229 38.134 38.487 -0.207 0.000 1.007 200 N HN 0.338 nan 8.380 nan 0.000 0.423 201 I N 0.555 121.252 120.570 0.212 0.000 2.091 201 I HA -0.279 3.891 4.170 -0.001 0.000 0.239 201 I C 1.898 177.979 176.117 -0.059 0.000 1.061 201 I CA 1.583 62.908 61.300 0.042 0.000 1.317 201 I CB -1.290 36.523 38.000 -0.312 0.000 1.031 201 I HN 0.356 nan 8.210 nan 0.000 0.401 202 W N 0.784 121.996 121.300 -0.146 0.000 2.338 202 W HA -0.228 4.431 4.660 -0.001 0.000 0.304 202 W C 3.108 179.245 176.519 -0.638 0.000 1.212 202 W CA 1.018 58.082 57.345 -0.468 0.000 1.264 202 W CB -0.728 28.281 29.460 -0.752 0.000 1.142 202 W HN 0.068 nan 8.180 nan 0.000 0.512 203 S N 0.338 115.841 115.700 -0.328 0.000 2.359 203 S HA -0.293 4.176 4.470 -0.001 0.000 0.222 203 S C 1.731 176.465 174.600 0.223 0.000 1.038 203 S CA 1.808 60.023 58.200 0.024 0.000 1.051 203 S CB -0.746 62.683 63.200 0.381 0.000 0.944 203 S HN 0.238 nan 8.310 nan 0.000 0.433 204 F N 1.341 121.306 119.950 0.025 0.000 2.113 204 F HA 0.023 4.550 4.527 -0.001 0.000 0.297 204 F C 1.922 177.745 175.800 0.037 0.000 1.103 204 F CA 1.215 59.162 58.000 -0.089 0.000 1.248 204 F CB -0.635 38.318 39.000 -0.079 0.000 0.999 204 F HN 0.256 nan 8.300 nan 0.000 0.475 205 L N 0.276 121.529 121.223 0.050 0.000 2.012 205 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 205 L C 2.212 179.025 176.870 -0.094 0.000 1.073 205 L CA 1.815 56.635 54.840 -0.034 0.000 0.748 205 L CB -1.024 41.062 42.059 0.045 0.000 0.891 205 L HN 0.201 nan 8.230 nan 0.000 0.431 206 L N -2.346 118.813 121.223 -0.106 0.000 2.017 206 L HA -0.271 4.069 4.340 -0.001 0.000 0.208 206 L C 2.487 179.318 176.870 -0.065 0.000 1.073 206 L CA 1.509 56.243 54.840 -0.176 0.000 0.745 206 L CB -0.886 41.006 42.059 -0.277 0.000 0.894 206 L HN 0.285 nan 8.230 nan 0.000 0.432 207 Y N 1.064 121.332 120.300 -0.054 0.000 2.207 207 Y HA -0.332 4.218 4.550 -0.001 0.000 0.287 207 Y C 2.941 178.785 175.900 -0.093 0.000 1.156 207 Y CA 1.518 59.627 58.100 0.015 0.000 1.182 207 Y CB -0.291 38.326 38.460 0.262 0.000 0.979 207 Y HN 0.301 nan 8.280 nan 0.000 0.521 208 S N 0.081 115.643 115.700 -0.229 0.000 2.419 208 S HA -0.254 4.216 4.470 -0.001 0.000 0.235 208 S C 1.450 175.937 174.600 -0.188 0.000 1.019 208 S CA 1.198 59.216 58.200 -0.304 0.000 0.982 208 S CB -0.666 62.323 63.200 -0.352 0.000 0.789 208 S HN 0.714 nan 8.310 nan 0.000 0.490 209 N N 0.784 119.377 118.700 -0.178 0.000 2.708 209 N HA -0.144 4.595 4.740 -0.001 0.000 0.251 209 N C -1.051 174.516 175.510 0.095 0.000 1.123 209 N CA 1.101 54.072 53.050 -0.130 0.000 0.739 209 N CB -1.512 36.766 38.487 -0.348 0.000 1.113 209 N HN 0.626 nan 8.380 nan 0.000 0.561 210 E N 0.520 120.782 120.200 0.103 0.000 2.319 210 E HA 0.326 4.675 4.350 -0.001 0.000 0.268 210 E C -2.078 174.632 176.600 0.184 0.000 1.050 210 E CA -1.432 55.080 56.400 0.186 0.000 0.878 210 E CB 0.362 30.192 29.700 0.218 0.000 1.066 210 E HN 0.274 nan 8.360 nan 0.000 0.406 211 P HA 0.175 nan 4.420 nan 0.000 0.271 211 P C -0.262 177.316 177.300 0.462 0.000 1.220 211 P CA 0.280 63.550 63.100 0.282 0.000 0.768 211 P CB 0.518 32.368 31.700 0.250 0.000 0.848 212 I N 2.515 123.266 120.570 0.300 0.000 2.460 212 I HA 0.189 4.358 4.170 -0.001 0.000 0.298 212 I C 0.994 177.000 176.117 -0.186 0.000 0.989 212 I CA -1.062 60.332 61.300 0.157 0.000 1.173 212 I CB 1.665 39.789 38.000 0.207 0.000 1.338 212 I HN 0.396 nan 8.210 nan 0.000 0.456 213 C N 4.968 123.757 119.300 -0.851 0.000 2.437 213 C HA -0.063 4.396 4.460 -0.001 0.000 0.399 213 C C 1.825 176.641 174.990 -0.290 0.000 1.478 213 C CA 0.106 58.549 59.018 -0.958 0.000 1.538 213 C CB -0.542 26.654 27.740 -0.906 0.000 2.506 213 C HN 0.916 nan 8.230 nan 0.000 0.603 214 E N 2.747 122.833 120.200 -0.189 0.000 2.409 214 E HA -0.067 4.283 4.350 -0.001 0.000 0.198 214 E C 1.691 178.273 176.600 -0.029 0.000 1.024 214 E CA 0.975 57.385 56.400 0.016 0.000 0.861 214 E CB -0.110 29.629 29.700 0.066 0.000 0.788 214 E HN 0.880 nan 8.360 nan 0.000 0.521 215 L N -0.511 120.476 121.223 -0.394 0.000 2.079 215 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 215 L C 1.744 178.512 176.870 -0.170 0.000 1.081 215 L CA 1.115 55.584 54.840 -0.618 0.000 0.752 215 L CB -0.531 40.700 42.059 -1.380 0.000 0.896 215 L HN 0.251 nan 8.230 nan 0.000 0.433 216 Y N -0.334 120.006 120.300 0.068 0.000 2.181 216 Y HA -0.249 4.301 4.550 -0.001 0.000 0.288 216 Y C 2.782 178.667 175.900 -0.024 0.000 1.146 216 Y CA 1.149 59.357 58.100 0.180 0.000 1.164 216 Y CB -0.635 38.072 38.460 0.412 0.000 0.982 216 Y HN 0.059 nan 8.280 nan 0.000 0.515 217 R N -0.140 120.486 120.500 0.210 0.000 2.127 217 R HA -0.179 4.161 4.340 -0.001 0.000 0.238 217 R C 1.111 177.289 176.300 -0.204 0.000 1.134 217 R CA 1.545 57.627 56.100 -0.030 0.000 0.975 217 R CB -1.027 29.391 30.300 0.197 0.000 0.865 217 R HN 0.449 nan 8.270 nan 0.000 0.447 218 Y N -1.599 118.694 120.300 -0.011 0.000 2.461 218 Y HA 0.268 4.817 4.550 -0.001 0.000 0.277 218 Y C 1.414 177.318 175.900 0.006 0.000 1.182 218 Y CA 0.457 58.573 58.100 0.027 0.000 1.276 218 Y CB 0.934 39.436 38.460 0.070 0.000 1.087 218 Y HN 0.321 nan 8.280 nan 0.000 0.519 219 G N -0.869 107.972 108.800 0.070 0.000 2.211 219 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.201 219 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.201 219 G C 0.065 174.945 174.900 -0.035 0.000 0.997 219 G CA -0.714 44.364 45.100 -0.038 0.000 0.652 219 G HN 0.173 nan 8.290 nan 0.000 0.500 220 F N 1.643 121.563 119.950 -0.050 0.000 2.471 220 F HA 0.445 4.972 4.527 -0.001 0.000 0.353 220 F C 1.868 177.862 175.800 0.322 0.000 1.113 220 F CA 1.102 59.118 58.000 0.027 0.000 1.262 220 F CB 1.414 40.329 39.000 -0.143 0.000 1.146 220 F HN 0.096 nan 8.300 nan 0.000 0.578 221 T N -2.739 112.119 114.554 0.506 0.000 3.058 221 T HA 0.247 4.597 4.350 -0.001 0.000 0.278 221 T C 0.077 175.070 174.700 0.489 0.000 0.974 221 T CA -0.106 62.346 62.100 0.588 0.000 0.893 221 T CB 0.311 69.442 68.868 0.438 0.000 1.138 221 T HN 0.471 nan 8.240 nan 0.000 0.529 222 S N 0.424 116.392 115.700 0.446 0.000 2.542 222 S HA 0.639 5.109 4.470 -0.001 0.000 0.276 222 S C -2.069 172.704 174.600 0.288 0.000 1.148 222 S CA -0.867 57.526 58.200 0.322 0.000 0.886 222 S CB 1.035 64.363 63.200 0.213 0.000 1.109 222 S HN 0.377 nan 8.310 nan 0.000 0.458 223 L N 4.213 125.562 121.223 0.210 0.000 2.316 223 L HA 0.678 5.017 4.340 -0.001 0.000 0.280 223 L C 0.892 177.877 176.870 0.192 0.000 1.006 223 L CA -0.615 54.314 54.840 0.149 0.000 0.836 223 L CB 1.319 43.368 42.059 -0.017 0.000 1.221 223 L HN 0.812 nan 8.230 nan 0.000 0.418 224 G N 2.138 111.092 108.800 0.257 0.000 2.857 224 G HA2 0.286 4.245 3.960 -0.001 0.000 0.217 224 G HA3 0.286 4.245 3.960 -0.001 0.000 0.217 224 G C -0.325 174.693 174.900 0.196 0.000 1.357 224 G CA -0.617 44.592 45.100 0.183 0.000 1.033 224 G HN 0.672 nan 8.290 nan 0.000 0.571 225 N N -1.460 117.272 118.700 0.052 0.000 2.317 225 N HA 0.103 4.842 4.740 -0.001 0.000 0.245 225 N C 1.154 176.500 175.510 -0.273 0.000 1.294 225 N CA -0.082 52.915 53.050 -0.089 0.000 0.924 225 N CB 0.799 39.224 38.487 -0.103 0.000 1.186 225 N HN 0.109 nan 8.380 nan 0.000 0.495 226 V N -0.411 119.148 119.914 -0.591 0.000 2.332 226 V HA -0.169 3.951 4.120 -0.001 0.000 0.248 226 V C 1.900 177.799 176.094 -0.326 0.000 1.055 226 V CA 1.790 63.558 62.300 -0.887 0.000 1.038 226 V CB -0.779 30.635 31.823 -0.681 0.000 0.651 226 V HN 0.680 nan 8.190 nan 0.000 0.450 227 E N -0.292 119.803 120.200 -0.176 0.000 2.442 227 E HA -0.024 4.326 4.350 -0.001 0.000 0.195 227 E C 1.585 178.175 176.600 -0.017 0.000 1.030 227 E CA 0.368 56.725 56.400 -0.072 0.000 0.869 227 E CB 0.194 29.857 29.700 -0.062 0.000 0.857 227 E HN 0.721 nan 8.360 nan 0.000 0.505 228 E N -0.026 120.174 120.200 0.000 0.000 2.583 228 E HA 0.107 4.457 4.350 -0.001 0.000 0.213 228 E C -0.367 176.293 176.600 0.099 0.000 0.989 228 E CA 0.076 56.498 56.400 0.038 0.000 0.991 228 E CB 1.003 30.715 29.700 0.020 0.000 1.040 228 E HN -0.090 nan 8.360 nan 0.000 0.481 229 T N 1.484 116.151 114.554 0.187 0.000 2.824 229 T HA 0.539 4.889 4.350 -0.001 0.000 0.282 229 T C -0.277 174.589 174.700 0.276 0.000 0.993 229 T CA -0.470 61.812 62.100 0.305 0.000 0.967 229 T CB 1.634 70.849 68.868 0.578 0.000 0.960 229 T HN -0.033 nan 8.240 nan 0.000 0.441 230 L N 2.977 124.191 121.223 -0.016 0.000 2.301 230 L HA 0.583 4.923 4.340 -0.001 0.000 0.264 230 L C -2.405 173.885 176.870 -0.966 0.000 1.016 230 L CA -3.049 51.574 54.840 -0.361 0.000 0.821 230 L CB 1.919 43.853 42.059 -0.208 0.000 1.346 230 L HN 0.331 nan 8.230 nan 0.000 0.429 231 P HA -0.063 nan 4.420 nan 0.000 0.267 231 P C -0.898 176.026 177.300 -0.628 0.000 1.201 231 P CA -0.102 62.218 63.100 -1.300 0.000 0.775 231 P CB 0.294 30.966 31.700 -1.713 0.000 0.854 232 N N 3.470 121.986 118.700 -0.307 0.000 2.452 232 N HA 0.015 4.755 4.740 -0.001 0.000 0.266 232 N C -1.346 174.230 175.510 0.111 0.000 1.175 232 N CA -1.511 51.531 53.050 -0.013 0.000 0.945 232 N CB 0.411 38.976 38.487 0.130 0.000 1.063 232 N HN 0.215 nan 8.380 nan 0.000 0.472 233 P HA -0.160 nan 4.420 nan 0.000 0.217 233 P C 0.769 178.043 177.300 -0.044 0.000 1.148 233 P CA 1.421 64.535 63.100 0.024 0.000 0.828 233 P CB 0.055 31.667 31.700 -0.147 0.000 0.783 234 H N -0.709 118.432 119.070 0.119 0.000 2.521 234 H HA 0.064 4.620 4.556 -0.001 0.000 0.286 234 H C 1.721 177.125 175.328 0.128 0.000 1.034 234 H CA 0.794 56.903 56.048 0.103 0.000 1.278 234 H CB -0.264 29.552 29.762 0.091 0.000 1.386 234 H HN 0.241 nan 8.280 nan 0.000 0.567 235 L N 0.659 122.046 121.223 0.274 0.000 2.628 235 L HA 0.131 4.470 4.340 -0.001 0.000 0.229 235 L C 1.120 178.142 176.870 0.254 0.000 1.137 235 L CA -0.136 54.890 54.840 0.310 0.000 0.909 235 L CB 0.240 42.480 42.059 0.303 0.000 1.137 235 L HN -0.068 nan 8.230 nan 0.000 0.470 236 R N 2.342 122.870 120.500 0.047 0.000 2.449 236 R HA 0.067 4.406 4.340 -0.001 0.000 0.296 236 R C -0.150 176.012 176.300 -0.229 0.000 1.047 236 R CA -0.026 55.838 56.100 -0.393 0.000 1.018 236 R CB 0.496 30.586 30.300 -0.350 0.000 0.962 236 R HN 0.098 nan 8.270 nan 0.000 0.428 237 K N 3.688 123.856 120.400 -0.387 0.000 2.350 237 K HA 0.056 4.376 4.320 -0.001 0.000 0.279 237 K C -0.498 175.982 176.600 -0.200 0.000 1.027 237 K CA -0.131 55.967 56.287 -0.315 0.000 0.969 237 K CB 0.629 32.837 32.500 -0.487 0.000 0.954 237 K HN 0.656 nan 8.250 nan 0.000 0.474 238 D N 0.394 120.732 120.400 -0.103 0.000 2.610 238 D HA 0.174 4.814 4.640 -0.001 0.000 0.271 238 D C -0.027 176.245 176.300 -0.047 0.000 1.174 238 D CA -0.905 53.050 54.000 -0.077 0.000 0.949 238 D CB 0.934 41.703 40.800 -0.052 0.000 1.430 238 D HN 0.184 nan 8.370 nan 0.000 0.467 239 K N -0.788 119.588 120.400 -0.040 0.000 2.314 239 K HA 0.027 4.346 4.320 -0.001 0.000 0.198 239 K C 1.063 177.657 176.600 -0.010 0.000 1.045 239 K CA 0.615 56.886 56.287 -0.026 0.000 0.988 239 K CB -0.030 32.453 32.500 -0.029 0.000 0.783 239 K HN 0.484 nan 8.250 nan 0.000 0.484 240 N N -0.252 118.444 118.700 -0.007 0.000 2.415 240 N HA -0.012 4.728 4.740 -0.001 0.000 0.174 240 N C 0.407 175.922 175.510 0.009 0.000 1.048 240 N CA 0.042 53.092 53.050 0.000 0.000 0.895 240 N CB 0.049 38.534 38.487 -0.003 0.000 1.036 240 N HN -0.230 nan 8.380 nan 0.000 0.449 241 S N 0.777 116.486 115.700 0.015 0.000 2.585 241 S HA 0.167 4.637 4.470 -0.001 0.000 0.273 241 S C -0.039 174.580 174.600 0.032 0.000 1.339 241 S CA -0.320 57.895 58.200 0.026 0.000 1.028 241 S CB 0.604 63.826 63.200 0.036 0.000 0.906 241 S HN 0.249 nan 8.310 nan 0.000 0.528 242 T N 5.011 119.582 114.554 0.028 0.000 2.778 242 T HA 0.109 4.458 4.350 -0.001 0.000 0.282 242 T C -2.102 172.621 174.700 0.038 0.000 0.983 242 T CA -0.569 61.547 62.100 0.028 0.000 1.193 242 T CB -0.451 68.428 68.868 0.018 0.000 0.938 242 T HN 0.359 nan 8.240 nan 0.000 0.523 243 P HA 0.131 nan 4.420 nan 0.000 0.266 243 P C 0.015 177.312 177.300 -0.006 0.000 1.195 243 P CA -0.330 62.828 63.100 0.095 0.000 0.768 243 P CB 0.408 32.180 31.700 0.121 0.000 0.838 244 L N 2.519 123.617 121.223 -0.209 0.000 2.439 244 L HA 0.207 4.546 4.340 -0.001 0.000 0.269 244 L C 1.066 177.894 176.870 -0.070 0.000 1.179 244 L CA 0.021 54.677 54.840 -0.308 0.000 0.828 244 L CB 0.090 41.715 42.059 -0.724 0.000 1.106 244 L HN 0.262 nan 8.230 nan 0.000 0.467 245 K N 2.488 122.896 120.400 0.014 0.000 2.156 245 K HA 0.452 4.772 4.320 -0.001 0.000 0.254 245 K C -0.918 175.614 176.600 -0.115 0.000 0.950 245 K CA -1.054 55.256 56.287 0.038 0.000 0.849 245 K CB 2.486 34.976 32.500 -0.016 0.000 1.100 245 K HN 0.240 nan 8.250 nan 0.000 0.434 246 L N 3.015 124.120 121.223 -0.198 0.000 2.290 246 L HA 0.198 4.538 4.340 -0.001 0.000 0.284 246 L C 0.590 177.244 176.870 -0.361 0.000 1.078 246 L CA 0.293 54.829 54.840 -0.505 0.000 0.815 246 L CB 0.419 42.266 42.059 -0.354 0.000 1.162 246 L HN 0.508 nan 8.230 nan 0.000 0.435 247 N N 3.914 122.247 118.700 -0.611 0.000 2.398 247 N HA 0.042 4.782 4.740 -0.001 0.000 0.188 247 N C -0.283 174.782 175.510 -0.742 0.000 1.122 247 N CA 0.683 53.270 53.050 -0.772 0.000 0.866 247 N CB 0.226 38.064 38.487 -1.083 0.000 0.970 247 N HN 0.585 nan 8.380 nan 0.000 0.462 248 F N -0.259 119.709 119.950 0.030 0.000 2.814 248 F HA 0.297 4.823 4.527 -0.001 0.000 0.326 248 F C 1.642 177.494 175.800 0.086 0.000 1.159 248 F CA -0.594 57.459 58.000 0.089 0.000 1.234 248 F CB 0.279 39.324 39.000 0.075 0.000 1.016 248 F HN -0.193 nan 8.300 nan 0.000 0.510 249 E N 0.423 120.721 120.200 0.163 0.000 2.110 249 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 249 E C 2.026 178.722 176.600 0.161 0.000 0.988 249 E CA 1.659 58.140 56.400 0.135 0.000 0.804 249 E CB -0.217 29.539 29.700 0.093 0.000 0.745 249 E HN 0.515 nan 8.360 nan 0.000 0.458 250 W N 1.218 122.560 121.300 0.072 0.000 2.354 250 W HA -0.186 4.474 4.660 -0.001 0.000 0.315 250 W C 1.948 178.542 176.519 0.124 0.000 1.206 250 W CA 2.122 59.512 57.345 0.075 0.000 1.290 250 W CB -0.155 29.335 29.460 0.050 0.000 1.152 250 W HN 0.078 nan 8.180 nan 0.000 0.489 251 E N 0.207 120.729 120.200 0.536 0.000 2.085 251 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 251 E C 2.025 178.713 176.600 0.147 0.000 0.994 251 E CA 2.263 58.955 56.400 0.487 0.000 0.801 251 E CB -0.614 29.402 29.700 0.528 0.000 0.743 251 E HN 0.359 nan 8.360 nan 0.000 0.453 252 I N 0.668 121.277 120.570 0.065 0.000 2.163 252 I HA -0.252 3.918 4.170 -0.001 0.000 0.240 252 I C 2.321 178.360 176.117 -0.131 0.000 1.081 252 I CA 1.239 62.508 61.300 -0.052 0.000 1.353 252 I CB -0.210 37.771 38.000 -0.031 0.000 1.054 252 I HN 0.116 nan 8.210 nan 0.000 0.407 253 E N 0.755 120.859 120.200 -0.160 0.000 2.110 253 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 253 E C 0.884 177.278 176.600 -0.344 0.000 0.988 253 E CA 1.295 57.559 56.400 -0.227 0.000 0.804 253 E CB -0.092 29.475 29.700 -0.223 0.000 0.745 253 E HN 0.535 nan 8.360 nan 0.000 0.458 254 N N 0.464 118.847 118.700 -0.530 0.000 2.273 254 N HA 0.024 4.763 4.740 -0.001 0.000 0.231 254 N C -0.448 174.824 175.510 -0.397 0.000 1.134 254 N CA -0.209 52.465 53.050 -0.626 0.000 0.856 254 N CB 0.351 37.995 38.487 -1.404 0.000 1.068 254 N HN 0.108 nan 8.380 nan 0.000 0.510 255 R N 0.044 120.325 120.500 -0.364 0.000 2.756 255 R HA -0.033 4.306 4.340 -0.001 0.000 0.264 255 R C -0.518 175.405 176.300 -0.628 0.000 1.026 255 R CA -0.330 55.447 56.100 -0.539 0.000 1.121 255 R CB 0.154 30.241 30.300 -0.356 0.000 0.999 255 R HN 0.122 nan 8.270 nan 0.000 0.449 256 Y N 2.233 121.947 120.300 -0.977 0.000 2.745 256 Y HA -0.050 4.499 4.550 -0.001 0.000 0.335 256 Y C -0.090 175.482 175.900 -0.547 0.000 1.212 256 Y CA 0.820 58.533 58.100 -0.645 0.000 1.535 256 Y CB 0.427 38.569 38.460 -0.529 0.000 1.220 256 Y HN 0.494 nan 8.280 nan 0.000 0.531 257 K N 5.442 125.373 120.400 -0.780 0.000 2.249 257 K HA 0.188 4.508 4.320 -0.001 0.000 0.280 257 K C -0.683 175.627 176.600 -0.483 0.000 1.033 257 K CA -0.306 55.642 56.287 -0.566 0.000 0.946 257 K CB 0.601 32.858 32.500 -0.404 0.000 1.005 257 K HN 0.735 nan 8.250 nan 0.000 0.469 258 H N 0.440 119.410 119.070 -0.165 0.000 2.517 258 H HA 0.151 4.707 4.556 -0.001 0.000 0.346 258 H C 0.096 175.370 175.328 -0.089 0.000 1.222 258 H CA -0.950 55.045 56.048 -0.089 0.000 1.314 258 H CB 1.285 31.021 29.762 -0.043 0.000 1.609 258 H HN 0.681 nan 8.280 nan 0.000 0.571 259 N N -0.648 118.106 118.700 0.090 0.000 3.124 259 N HA 0.082 4.822 4.740 -0.001 0.000 0.350 259 N C 0.405 175.920 175.510 0.007 0.000 1.411 259 N CA -0.670 52.394 53.050 0.022 0.000 0.729 259 N CB 0.477 38.966 38.487 0.003 0.000 1.379 259 N HN 0.447 nan 8.380 nan 0.000 0.599 260 E N -0.408 119.786 120.200 -0.010 0.000 2.216 260 E HA -0.003 4.346 4.350 -0.001 0.000 0.192 260 E C 1.818 178.394 176.600 -0.039 0.000 0.988 260 E CA 0.554 56.941 56.400 -0.023 0.000 0.834 260 E CB -0.385 29.304 29.700 -0.019 0.000 0.772 260 E HN 0.397 nan 8.360 nan 0.000 0.479 261 V N 1.420 121.311 119.914 -0.038 0.000 2.343 261 V HA -0.196 3.924 4.120 -0.001 0.000 0.247 261 V C 2.391 178.429 176.094 -0.094 0.000 1.051 261 V CA 2.295 64.562 62.300 -0.055 0.000 1.036 261 V CB -0.877 30.920 31.823 -0.043 0.000 0.654 261 V HN 0.397 nan 8.190 nan 0.000 0.451 262 T N -1.946 112.544 114.554 -0.107 0.000 3.054 262 T HA 0.151 4.500 4.350 -0.001 0.000 0.255 262 T C 0.679 175.103 174.700 -0.459 0.000 1.035 262 T CA -0.403 61.559 62.100 -0.230 0.000 0.941 262 T CB -0.250 68.539 68.868 -0.132 0.000 1.026 262 T HN 0.654 nan 8.240 nan 0.000 0.533 263 K N 1.601 121.867 120.400 -0.223 0.000 2.436 263 K HA 0.498 4.818 4.320 -0.001 0.000 0.275 263 K C -0.473 176.011 176.600 -0.194 0.000 0.999 263 K CA -0.336 55.862 56.287 -0.149 0.000 0.980 263 K CB 0.475 32.957 32.500 -0.031 0.000 0.919 263 K HN 0.140 nan 8.250 nan 0.000 0.484 264 A N 3.291 126.041 122.820 -0.117 0.000 2.319 264 A HA 0.218 4.537 4.320 -0.001 0.000 0.310 264 A C -0.806 176.761 177.584 -0.028 0.000 1.152 264 A CA -0.805 51.171 52.037 -0.100 0.000 0.783 264 A CB 0.766 19.718 19.000 -0.080 0.000 1.184 264 A HN 0.875 nan 8.150 nan 0.000 0.474 265 E N 2.760 122.934 120.200 -0.044 0.000 2.366 265 E HA 0.259 4.608 4.350 -0.001 0.000 0.266 265 E C -2.034 174.573 176.600 0.011 0.000 1.015 265 E CA -1.325 55.067 56.400 -0.014 0.000 0.906 265 E CB 0.514 30.198 29.700 -0.026 0.000 0.979 265 E HN 0.446 nan 8.360 nan 0.000 0.443 266 P HA 0.088 nan 4.420 nan 0.000 0.272 266 P C -0.697 176.656 177.300 0.088 0.000 1.230 266 P CA 0.126 63.276 63.100 0.084 0.000 0.788 266 P CB 0.555 32.311 31.700 0.093 0.000 0.949 267 I N 2.614 123.274 120.570 0.149 0.000 2.382 267 I HA 0.301 4.471 4.170 -0.001 0.000 0.285 267 I C -2.105 174.108 176.117 0.160 0.000 1.007 267 I CA -2.314 59.080 61.300 0.156 0.000 1.142 267 I CB 1.566 39.708 38.000 0.237 0.000 1.289 267 I HN 0.197 nan 8.210 nan 0.000 0.453 268 P HA 0.249 nan 4.420 nan 0.000 0.276 268 P C -0.044 177.277 177.300 0.036 0.000 1.244 268 P CA -0.465 62.681 63.100 0.076 0.000 0.801 268 P CB 1.448 33.179 31.700 0.053 0.000 1.006 269 I N 0.733 121.300 120.570 -0.005 0.000 2.932 269 I HA 0.068 4.237 4.170 -0.001 0.000 0.295 269 I C 0.367 176.435 176.117 -0.082 0.000 1.227 269 I CA -0.059 61.172 61.300 -0.116 0.000 1.429 269 I CB 0.525 38.354 38.000 -0.284 0.000 1.339 269 I HN 0.420 nan 8.210 nan 0.000 0.589 270 A N 5.460 128.229 122.820 -0.086 0.000 2.354 270 A HA 0.169 4.488 4.320 -0.001 0.000 0.269 270 A C 0.843 178.393 177.584 -0.056 0.000 1.109 270 A CA -0.472 51.538 52.037 -0.045 0.000 0.800 270 A CB 0.405 19.394 19.000 -0.018 0.000 1.045 270 A HN 0.866 nan 8.150 nan 0.000 0.489 271 D N 1.077 121.458 120.400 -0.032 0.000 2.149 271 D HA -0.233 4.406 4.640 -0.001 0.000 0.194 271 D C 1.862 178.145 176.300 -0.028 0.000 1.001 271 D CA 2.198 56.180 54.000 -0.029 0.000 0.849 271 D CB -0.137 40.656 40.800 -0.012 0.000 0.939 271 D HN 0.900 nan 8.370 nan 0.000 0.449 272 E N 0.457 120.648 120.200 -0.016 0.000 2.204 272 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 272 E C 1.073 177.673 176.600 -0.001 0.000 0.990 272 E CA 1.064 57.460 56.400 -0.007 0.000 0.821 272 E CB -0.099 29.601 29.700 -0.001 0.000 0.750 272 E HN 0.232 nan 8.360 nan 0.000 0.477 273 D N 0.906 121.300 120.400 -0.010 0.000 2.183 273 D HA -0.066 4.574 4.640 -0.001 0.000 0.205 273 D C 2.013 178.263 176.300 -0.083 0.000 0.962 273 D CA 0.396 54.392 54.000 -0.006 0.000 0.849 273 D CB -0.177 40.602 40.800 -0.034 0.000 0.978 273 D HN 0.140 nan 8.370 nan 0.000 0.488 274 L N 1.140 122.278 121.223 -0.142 0.000 2.042 274 L HA -0.102 4.238 4.340 -0.001 0.000 0.210 274 L C 2.242 179.067 176.870 -0.075 0.000 1.076 274 L CA 1.288 56.021 54.840 -0.178 0.000 0.749 274 L CB -0.739 41.227 42.059 -0.155 0.000 0.893 274 L HN -0.123 nan 8.230 nan 0.000 0.432 275 V N -0.461 119.428 119.914 -0.041 0.000 2.343 275 V HA -0.319 3.800 4.120 -0.001 0.000 0.247 275 V C 2.784 178.867 176.094 -0.019 0.000 1.051 275 V CA 2.194 64.482 62.300 -0.020 0.000 1.036 275 V CB -0.271 31.546 31.823 -0.010 0.000 0.654 275 V HN 0.620 nan 8.190 nan 0.000 0.451 276 K N 0.217 120.613 120.400 -0.007 0.000 2.032 276 K HA -0.144 4.176 4.320 -0.001 0.000 0.209 276 K C 1.756 178.360 176.600 0.007 0.000 1.048 276 K CA 2.330 58.623 56.287 0.011 0.000 0.927 276 K CB -0.510 32.022 32.500 0.054 0.000 0.712 276 K HN 0.557 nan 8.250 nan 0.000 0.441 277 I N 1.232 121.811 120.570 0.016 0.000 2.202 277 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 277 I C 2.335 178.474 176.117 0.038 0.000 1.091 277 I CA 1.598 62.924 61.300 0.044 0.000 1.368 277 I CB -0.523 37.512 38.000 0.057 0.000 1.058 277 I HN 0.379 nan 8.210 nan 0.000 0.410 278 E N 1.908 122.119 120.200 0.018 0.000 2.268 278 E HA -0.237 4.113 4.350 -0.001 0.000 0.195 278 E C 0.907 177.460 176.600 -0.078 0.000 0.995 278 E CA 1.518 57.932 56.400 0.024 0.000 0.836 278 E CB -0.631 29.097 29.700 0.047 0.000 0.763 278 E HN 0.691 nan 8.360 nan 0.000 0.491 279 N N 0.559 119.154 118.700 -0.175 0.000 2.380 279 N HA 0.112 4.851 4.740 -0.001 0.000 0.255 279 N C 0.782 175.959 175.510 -0.555 0.000 1.158 279 N CA -0.189 52.552 53.050 -0.516 0.000 0.878 279 N CB 0.299 38.589 38.487 -0.329 0.000 1.138 279 N HN 0.143 nan 8.380 nan 0.000 0.509 280 L N -0.584 120.484 121.223 -0.260 0.000 2.599 280 L HA 0.110 4.449 4.340 -0.001 0.000 0.230 280 L C -0.084 176.746 176.870 -0.066 0.000 1.141 280 L CA -0.074 54.702 54.840 -0.106 0.000 0.877 280 L CB -1.061 41.029 42.059 0.053 0.000 1.009 280 L HN 0.406 nan 8.230 nan 0.000 0.447 281 H N 0.037 119.133 119.070 0.043 0.000 2.445 281 H HA -0.188 4.368 4.556 -0.001 0.000 0.322 281 H C -0.020 175.299 175.328 -0.014 0.000 1.053 281 H CA 0.320 56.376 56.048 0.013 0.000 1.109 281 H CB -1.033 28.731 29.762 0.004 0.000 1.546 281 H HN 0.307 nan 8.280 nan 0.000 0.397 282 E N 0.395 120.624 120.200 0.048 0.000 2.451 282 E HA 0.309 4.659 4.350 -0.001 0.000 0.295 282 E C -1.728 174.799 176.600 -0.121 0.000 0.966 282 E CA -0.729 55.627 56.400 -0.073 0.000 0.808 282 E CB 1.503 31.158 29.700 -0.074 0.000 1.242 282 E HN 0.233 nan 8.360 nan 0.000 0.412 283 D N 1.617 121.847 120.400 -0.284 0.000 2.269 283 D HA 0.500 5.140 4.640 -0.001 0.000 0.244 283 D C -1.302 174.681 176.300 -0.528 0.000 0.992 283 D CA -0.130 53.723 54.000 -0.245 0.000 0.894 283 D CB 0.743 41.422 40.800 -0.202 0.000 1.248 283 D HN 0.340 nan 8.370 nan 0.000 0.468 284 Y N 0.857 121.035 120.300 -0.203 0.000 2.462 284 Y HA 0.360 4.910 4.550 -0.001 0.000 0.346 284 Y C -0.331 175.373 175.900 -0.327 0.000 0.976 284 Y CA -1.016 56.959 58.100 -0.208 0.000 1.044 284 Y CB 1.109 39.499 38.460 -0.117 0.000 1.230 284 Y HN 0.275 nan 8.280 nan 0.000 0.455 285 Y N 3.745 123.936 120.300 -0.181 0.000 2.550 285 Y HA 0.092 4.642 4.550 -0.001 0.000 0.343 285 Y C -1.797 173.902 175.900 -0.335 0.000 1.245 285 Y CA -1.502 56.348 58.100 -0.416 0.000 1.462 285 Y CB -0.176 37.885 38.460 -0.666 0.000 1.340 285 Y HN 0.341 nan 8.280 nan 0.000 0.604 286 P HA -0.029 nan 4.420 nan 0.000 0.271 286 P C 0.691 177.582 177.300 -0.683 0.000 1.233 286 P CA 0.227 62.892 63.100 -0.726 0.000 0.789 286 P CB 0.657 31.438 31.700 -1.532 0.000 0.951 287 G N 0.473 108.867 108.800 -0.677 0.000 2.475 287 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.220 287 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.220 287 G C 0.925 175.394 174.900 -0.719 0.000 1.125 287 G CA 0.442 45.339 45.100 -0.338 0.000 0.755 287 G HN 0.711 nan 8.290 nan 0.000 0.565 288 W N -1.140 119.452 121.300 -1.180 0.000 2.961 288 W HA 0.323 4.983 4.660 -0.001 0.000 0.240 288 W C 1.163 177.471 176.519 -0.352 0.000 1.305 288 W CA -0.574 55.926 57.345 -1.409 0.000 1.465 288 W CB -0.642 28.163 29.460 -1.092 0.000 1.135 288 W HN 0.143 nan 8.180 nan 0.000 0.688 289 Y N 0.734 120.881 120.300 -0.256 0.000 2.529 289 Y HA 0.157 4.706 4.550 -0.001 0.000 0.290 289 Y C 0.817 176.711 175.900 -0.010 0.000 1.177 289 Y CA -0.110 57.926 58.100 -0.106 0.000 1.305 289 Y CB -0.083 38.235 38.460 -0.237 0.000 1.047 289 Y HN -0.088 nan 8.280 nan 0.000 0.522 290 L N 0.397 121.743 121.223 0.204 0.000 2.272 290 L HA 0.306 4.646 4.340 -0.001 0.000 0.289 290 L C 0.547 177.682 176.870 0.443 0.000 1.032 290 L CA -0.370 54.642 54.840 0.287 0.000 0.810 290 L CB 1.188 43.436 42.059 0.316 0.000 1.205 290 L HN 0.036 nan 8.230 nan 0.000 0.422 291 V N -0.184 119.916 119.914 0.309 0.000 3.346 291 V HA 0.380 4.500 4.120 -0.001 0.000 0.309 291 V C 0.101 176.313 176.094 0.197 0.000 1.457 291 V CA -0.272 62.226 62.300 0.329 0.000 1.069 291 V CB 0.433 32.431 31.823 0.292 0.000 0.944 291 V HN 0.718 nan 8.190 nan 0.000 0.449 292 D N 1.770 122.257 120.400 0.146 0.000 2.380 292 D HA 0.178 4.817 4.640 -0.001 0.000 0.230 292 D C 0.839 177.189 176.300 0.083 0.000 1.154 292 D CA 0.073 54.122 54.000 0.080 0.000 0.859 292 D CB 1.149 41.961 40.800 0.021 0.000 1.045 292 D HN 0.286 nan 8.370 nan 0.000 0.495 293 D N 3.026 123.474 120.400 0.079 0.000 2.158 293 D HA -0.195 4.445 4.640 -0.001 0.000 0.197 293 D C 1.249 177.584 176.300 0.059 0.000 0.995 293 D CA 1.057 55.099 54.000 0.070 0.000 0.846 293 D CB 0.426 41.263 40.800 0.062 0.000 0.941 293 D HN 0.517 nan 8.370 nan 0.000 0.456 294 K N 0.227 120.652 120.400 0.041 0.000 2.360 294 K HA -0.036 4.284 4.320 -0.001 0.000 0.201 294 K C 1.802 178.417 176.600 0.024 0.000 1.046 294 K CA 0.481 56.787 56.287 0.031 0.000 0.945 294 K CB 0.103 32.613 32.500 0.016 0.000 0.750 294 K HN 0.212 nan 8.250 nan 0.000 0.464 295 L N -0.281 120.949 121.223 0.012 0.000 2.693 295 L HA 0.129 4.469 4.340 -0.001 0.000 0.235 295 L C 1.937 178.870 176.870 0.105 0.000 1.127 295 L CA -0.082 54.762 54.840 0.008 0.000 0.914 295 L CB 0.020 41.969 42.059 -0.183 0.000 1.193 295 L HN 0.122 nan 8.230 nan 0.000 0.502 296 E N 1.669 121.935 120.200 0.110 0.000 2.097 296 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 296 E C 1.568 178.257 176.600 0.149 0.000 1.000 296 E CA 1.354 57.839 56.400 0.143 0.000 0.804 296 E CB 0.219 29.983 29.700 0.106 0.000 0.740 296 E HN 0.415 nan 8.360 nan 0.000 0.454 297 R N -0.573 120.000 120.500 0.121 0.000 2.480 297 R HA 0.263 4.602 4.340 -0.001 0.000 0.277 297 R C 1.439 177.808 176.300 0.115 0.000 1.008 297 R CA 0.292 56.461 56.100 0.115 0.000 1.090 297 R CB 0.628 30.981 30.300 0.089 0.000 1.234 297 R HN 0.095 nan 8.270 nan 0.000 0.549 298 A N 0.618 123.526 122.820 0.147 0.000 2.019 298 A HA -0.071 4.249 4.320 -0.001 0.000 0.219 298 A C 1.970 179.610 177.584 0.095 0.000 1.164 298 A CA 1.585 53.721 52.037 0.165 0.000 0.644 298 A CB -0.299 18.901 19.000 0.332 0.000 0.805 298 A HN 0.434 nan 8.150 nan 0.000 0.449 299 G N -1.172 107.669 108.800 0.069 0.000 3.141 299 G HA2 0.244 4.203 3.960 -0.001 0.000 0.218 299 G HA3 0.244 4.203 3.960 -0.001 0.000 0.218 299 G C 0.754 175.672 174.900 0.030 0.000 1.170 299 G CA -0.436 44.663 45.100 -0.001 0.000 0.769 299 G HN 0.338 nan 8.290 nan 0.000 0.546 300 R N 0.000 120.538 120.500 0.064 0.000 2.786 300 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 300 R CA 0.000 56.142 56.100 0.070 0.000 0.921 300 R CB 0.000 30.349 30.300 0.082 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535