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 1xvp_1_C DATA FIRST_RESID 227 DATA SEQUENCE NEDMPVERIL EAELAVEPKT ETYVEANMGL NPSSPNDPVT NICQAADKQL DATA SEQUENCE FTLVEWAKRI PHFSELPLDD QVILLRAGWN ELLIASFSHR SIAVKDGILL DATA SEQUENCE ATGLHVHRNS AHSAGVGAIF DRVLTELVSK MRDMQMDKTE LGCLRAIVLF DATA SEQUENCE NPDSKGLSNP AEVEALREKV YASLEAYCKH KYPEQPGRFA KLLLRLPALR DATA SEQUENCE SIGLKCLEHL FFFKLIGDTP IDTFLMEMLE APHQMT 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 227 N HA 0.000 nan 4.740 nan 0.000 0.220 227 N C 0.000 175.526 175.510 0.027 0.000 1.280 227 N CA 0.000 53.069 53.050 0.031 0.000 0.885 227 N CB 0.000 38.501 38.487 0.023 0.000 1.341 228 E N -0.064 120.151 120.200 0.025 0.000 2.086 228 E HA 0.134 4.484 4.350 0.000 0.000 0.190 228 E C 0.538 177.167 176.600 0.048 0.000 0.975 228 E CA 0.954 57.370 56.400 0.026 0.000 0.813 228 E CB -0.056 29.656 29.700 0.021 0.000 0.768 228 E HN 0.418 nan 8.360 nan 0.000 0.457 229 D N -0.248 120.192 120.400 0.067 0.000 2.091 229 D HA -0.028 4.612 4.640 0.000 0.000 0.199 229 D C 0.277 176.670 176.300 0.156 0.000 0.980 229 D CA 0.889 54.964 54.000 0.125 0.000 0.831 229 D CB 0.236 41.084 40.800 0.080 0.000 0.987 229 D HN 0.085 nan 8.370 nan 0.000 0.460 230 M N 1.805 121.467 119.600 0.102 0.000 2.325 230 M HA 0.249 4.729 4.480 0.000 0.000 0.305 230 M C -2.571 173.762 176.300 0.056 0.000 1.047 230 M CA -2.636 52.721 55.300 0.096 0.000 0.981 230 M CB 1.658 34.326 32.600 0.113 0.000 1.307 230 M HN -0.309 nan 8.290 nan 0.000 0.418 231 P HA -0.032 nan 4.420 nan 0.000 0.259 231 P C 0.932 178.244 177.300 0.020 0.000 1.211 231 P CA 0.184 63.293 63.100 0.015 0.000 0.810 231 P CB 0.526 32.219 31.700 -0.013 0.000 0.815 232 V N 3.423 123.366 119.914 0.048 0.000 2.546 232 V HA -0.266 3.854 4.120 0.000 0.000 0.254 232 V C 2.288 178.407 176.094 0.042 0.000 1.076 232 V CA 1.998 64.332 62.300 0.057 0.000 1.087 232 V CB -1.051 30.860 31.823 0.148 0.000 0.674 232 V HN 0.412 nan 8.190 nan 0.000 0.470 233 E N 0.280 120.503 120.200 0.038 0.000 2.007 233 E HA -0.169 4.181 4.350 0.000 0.000 0.194 233 E C 2.404 179.004 176.600 -0.000 0.000 0.999 233 E CA 1.285 57.702 56.400 0.028 0.000 0.811 233 E CB -0.370 29.341 29.700 0.018 0.000 0.762 233 E HN 0.504 nan 8.360 nan 0.000 0.450 234 R N 0.189 120.676 120.500 -0.022 0.000 2.159 234 R HA -0.084 4.256 4.340 0.000 0.000 0.237 234 R C 2.346 178.596 176.300 -0.084 0.000 1.131 234 R CA 1.099 57.167 56.100 -0.053 0.000 0.982 234 R CB -0.406 29.852 30.300 -0.071 0.000 0.868 234 R HN 0.255 nan 8.270 nan 0.000 0.453 235 I N 0.241 120.767 120.570 -0.074 0.000 2.235 235 I HA -0.220 3.950 4.170 0.000 0.000 0.241 235 I C 2.243 178.316 176.117 -0.073 0.000 1.085 235 I CA 0.642 61.875 61.300 -0.111 0.000 1.378 235 I CB -0.197 37.760 38.000 -0.072 0.000 1.076 235 I HN 0.107 nan 8.210 nan 0.000 0.415 236 L N 0.958 122.163 121.223 -0.030 0.000 2.201 236 L HA -0.158 4.182 4.340 0.000 0.000 0.212 236 L C 2.245 179.128 176.870 0.022 0.000 1.105 236 L CA 1.802 56.644 54.840 0.004 0.000 0.775 236 L CB -0.704 41.364 42.059 0.014 0.000 0.913 236 L HN 0.225 nan 8.230 nan 0.000 0.440 237 E N -0.850 119.352 120.200 0.003 0.000 2.285 237 E HA -0.082 4.268 4.350 0.000 0.000 0.194 237 E C 1.912 178.507 176.600 -0.008 0.000 0.997 237 E CA 0.682 57.086 56.400 0.007 0.000 0.845 237 E CB 0.039 29.738 29.700 -0.002 0.000 0.782 237 E HN 0.611 nan 8.360 nan 0.000 0.491 238 A N 0.564 123.350 122.820 -0.056 0.000 2.123 238 A HA -0.024 4.296 4.320 0.000 0.000 0.214 238 A C 1.792 179.370 177.584 -0.010 0.000 1.152 238 A CA 0.391 52.358 52.037 -0.117 0.000 0.728 238 A CB 0.013 18.826 19.000 -0.313 0.000 0.814 238 A HN 0.158 nan 8.150 nan 0.000 0.464 239 E N 0.065 120.327 120.200 0.103 0.000 2.075 239 E HA 0.010 4.360 4.350 0.000 0.000 0.190 239 E C 1.901 178.610 176.600 0.182 0.000 0.969 239 E CA 0.606 57.175 56.400 0.282 0.000 0.815 239 E CB -0.213 29.632 29.700 0.241 0.000 0.776 239 E HN 0.613 nan 8.360 nan 0.000 0.457 240 L N 0.708 122.001 121.223 0.116 0.000 2.141 240 L HA -0.053 4.287 4.340 0.000 0.000 0.209 240 L C 2.071 178.992 176.870 0.084 0.000 1.094 240 L CA 0.694 55.591 54.840 0.095 0.000 0.763 240 L CB -0.462 41.642 42.059 0.076 0.000 0.908 240 L HN -0.012 nan 8.230 nan 0.000 0.437 241 A N -0.635 122.230 122.820 0.073 0.000 2.233 241 A HA 0.243 4.563 4.320 0.000 0.000 0.230 241 A C 1.476 179.109 177.584 0.082 0.000 1.347 241 A CA 0.473 52.547 52.037 0.060 0.000 1.087 241 A CB -0.389 18.631 19.000 0.034 0.000 0.871 241 A HN 0.238 nan 8.150 nan 0.000 0.519 242 V N -0.760 119.216 119.914 0.104 0.000 3.161 242 V HA 0.000 4.120 4.120 0.000 0.000 0.228 242 V C 0.541 176.692 176.094 0.095 0.000 1.415 242 V CA 0.352 62.721 62.300 0.116 0.000 1.285 242 V CB -0.076 31.852 31.823 0.174 0.000 1.100 242 V HN 0.769 nan 8.190 nan 0.000 0.478 243 E N 3.267 123.524 120.200 0.096 0.000 2.585 243 E HA 0.091 4.441 4.350 0.000 0.000 0.252 243 E C -2.471 174.168 176.600 0.066 0.000 0.981 243 E CA -1.244 55.207 56.400 0.086 0.000 0.943 243 E CB -0.385 29.371 29.700 0.093 0.000 0.923 243 E HN 0.298 nan 8.360 nan 0.000 0.486 244 P HA -0.054 nan 4.420 nan 0.000 0.265 244 P C 0.130 177.451 177.300 0.035 0.000 1.193 244 P CA -0.015 63.105 63.100 0.035 0.000 0.765 244 P CB 0.635 32.346 31.700 0.018 0.000 0.823 245 K N 0.874 121.291 120.400 0.027 0.000 2.504 245 K HA -0.011 4.309 4.320 0.000 0.000 0.195 245 K C -0.005 176.609 176.600 0.023 0.000 1.036 245 K CA 0.741 57.045 56.287 0.028 0.000 0.984 245 K CB -0.056 32.458 32.500 0.023 0.000 0.788 245 K HN 0.587 nan 8.250 nan 0.000 0.488 246 T N -0.614 113.947 114.554 0.012 0.000 2.977 246 T HA 0.339 4.689 4.350 0.000 0.000 0.346 246 T C -0.852 173.838 174.700 -0.016 0.000 1.140 246 T CA -0.898 61.202 62.100 0.001 0.000 1.040 246 T CB 1.147 70.008 68.868 -0.012 0.000 1.046 246 T HN -0.004 nan 8.240 nan 0.000 0.494 247 E N 2.731 122.935 120.200 0.006 0.000 2.114 247 E HA 0.502 4.852 4.350 0.000 0.000 0.266 247 E C -0.287 176.304 176.600 -0.016 0.000 0.896 247 E CA -0.870 55.523 56.400 -0.010 0.000 0.750 247 E CB 1.441 31.221 29.700 0.134 0.000 1.121 247 E HN 0.792 nan 8.360 nan 0.000 0.413 248 T N -0.032 114.401 114.554 -0.201 0.000 2.893 248 T HA 0.567 4.917 4.350 0.000 0.000 0.293 248 T C -0.889 173.609 174.700 -0.337 0.000 1.027 248 T CA -0.698 61.335 62.100 -0.112 0.000 0.988 248 T CB 0.805 69.631 68.868 -0.070 0.000 1.043 248 T HN 0.225 nan 8.240 nan 0.000 0.461 249 Y N 0.348 120.665 120.300 0.029 0.000 2.598 249 Y HA 0.767 5.317 4.550 0.000 0.000 0.340 249 Y C -0.394 175.530 175.900 0.040 0.000 1.038 249 Y CA -1.182 56.945 58.100 0.045 0.000 1.100 249 Y CB 2.417 40.918 38.460 0.067 0.000 1.281 249 Y HN 0.642 nan 8.280 nan 0.000 0.488 250 V N 1.191 121.236 119.914 0.220 0.000 2.733 250 V HA 0.218 4.338 4.120 0.000 0.000 0.306 250 V C -0.478 175.717 176.094 0.168 0.000 1.084 250 V CA -1.316 61.067 62.300 0.137 0.000 0.905 250 V CB 1.804 33.670 31.823 0.073 0.000 1.010 250 V HN 0.651 nan 8.190 nan 0.000 0.424 251 E N 2.244 122.528 120.200 0.139 0.000 2.459 251 E HA 0.286 4.636 4.350 0.000 0.000 0.264 251 E C 0.182 176.855 176.600 0.121 0.000 1.055 251 E CA 0.225 56.726 56.400 0.168 0.000 0.957 251 E CB 1.316 31.081 29.700 0.108 0.000 0.952 251 E HN 0.854 nan 8.360 nan 0.000 0.448 252 A N 3.445 126.336 122.820 0.118 0.000 2.292 252 A HA 0.307 4.627 4.320 0.000 0.000 0.319 252 A C 0.489 178.093 177.584 0.033 0.000 1.206 252 A CA -0.752 51.318 52.037 0.055 0.000 0.835 252 A CB 0.309 19.325 19.000 0.027 0.000 1.164 252 A HN 0.671 nan 8.150 nan 0.000 0.505 253 N N 2.357 121.065 118.700 0.014 0.000 2.216 253 N HA 0.043 4.783 4.740 0.000 0.000 0.258 253 N C 0.609 176.115 175.510 -0.006 0.000 1.262 253 N CA 0.521 53.573 53.050 0.003 0.000 0.907 253 N CB -0.033 38.453 38.487 -0.001 0.000 0.977 253 N HN 0.404 nan 8.380 nan 0.000 0.436 254 M N -1.976 117.618 119.600 -0.010 0.000 2.333 254 M HA 0.297 4.777 4.480 0.000 0.000 0.257 254 M C 0.884 177.174 176.300 -0.016 0.000 1.078 254 M CA 0.577 55.870 55.300 -0.013 0.000 1.005 254 M CB -0.664 31.930 32.600 -0.010 0.000 1.444 254 M HN 0.890 nan 8.290 nan 0.000 0.496 255 G N 1.491 110.280 108.800 -0.018 0.000 2.179 255 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 255 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 255 G C 0.874 175.767 174.900 -0.011 0.000 1.010 255 G CA 0.359 45.445 45.100 -0.023 0.000 0.736 255 G HN 0.481 nan 8.290 nan 0.000 0.513 256 L N 0.043 121.263 121.223 -0.006 0.000 2.395 256 L HA 0.108 4.448 4.340 0.000 0.000 0.218 256 L C 1.138 178.009 176.870 0.001 0.000 1.130 256 L CA 1.099 55.939 54.840 0.000 0.000 0.826 256 L CB -0.116 41.943 42.059 0.000 0.000 0.941 256 L HN 0.621 nan 8.230 nan 0.000 0.451 257 N N -1.401 117.297 118.700 -0.003 0.000 2.576 257 N HA 0.204 4.944 4.740 0.000 0.000 0.269 257 N C -2.571 172.934 175.510 -0.008 0.000 1.058 257 N CA -1.709 51.340 53.050 -0.003 0.000 0.860 257 N CB 1.402 39.887 38.487 -0.003 0.000 1.249 257 N HN -0.228 nan 8.380 nan 0.000 0.525 258 P HA -0.081 nan 4.420 nan 0.000 0.234 258 P C 1.135 178.426 177.300 -0.016 0.000 1.162 258 P CA 1.008 64.099 63.100 -0.016 0.000 0.759 258 P CB 0.241 31.934 31.700 -0.011 0.000 0.813 259 S N -2.391 113.303 115.700 -0.010 0.000 2.503 259 S HA 0.023 4.493 4.470 0.000 0.000 0.217 259 S C 0.951 175.546 174.600 -0.009 0.000 0.999 259 S CA -0.254 57.941 58.200 -0.008 0.000 0.914 259 S CB -0.993 62.204 63.200 -0.004 0.000 0.782 259 S HN 0.158 nan 8.310 nan 0.000 0.520 260 S N 3.314 119.008 115.700 -0.010 0.000 2.552 260 S HA 0.178 4.648 4.470 0.000 0.000 0.289 260 S C -1.453 173.140 174.600 -0.010 0.000 1.304 260 S CA -0.774 57.421 58.200 -0.009 0.000 1.063 260 S CB 0.216 63.411 63.200 -0.009 0.000 0.848 260 S HN 0.333 nan 8.310 nan 0.000 0.499 261 P HA 0.006 nan 4.420 nan 0.000 0.239 261 P C -0.076 177.219 177.300 -0.007 0.000 1.184 261 P CA 0.527 63.622 63.100 -0.008 0.000 0.760 261 P CB -0.090 31.606 31.700 -0.006 0.000 0.884 262 N N -0.355 118.341 118.700 -0.007 0.000 2.241 262 N HA 0.021 4.761 4.740 0.000 0.000 0.238 262 N C 0.008 175.510 175.510 -0.013 0.000 1.244 262 N CA -0.152 52.896 53.050 -0.003 0.000 0.880 262 N CB 0.434 38.926 38.487 0.008 0.000 1.179 262 N HN 0.166 nan 8.380 nan 0.000 0.513 263 D N 2.278 122.663 120.400 -0.024 0.000 2.434 263 D HA 0.032 4.672 4.640 0.000 0.000 0.252 263 D C -1.467 174.799 176.300 -0.057 0.000 1.185 263 D CA -1.337 52.639 54.000 -0.039 0.000 0.886 263 D CB 2.027 42.799 40.800 -0.046 0.000 1.148 263 D HN 0.010 nan 8.370 nan 0.000 0.483 264 P HA -0.225 nan 4.420 nan 0.000 0.212 264 P C 1.645 178.871 177.300 -0.123 0.000 1.174 264 P CA 0.852 63.906 63.100 -0.077 0.000 0.934 264 P CB 0.193 31.849 31.700 -0.074 0.000 0.791 265 V N -0.683 119.118 119.914 -0.190 0.000 2.332 265 V HA -0.264 3.856 4.120 0.000 0.000 0.248 265 V C 2.288 178.205 176.094 -0.294 0.000 1.055 265 V CA 2.717 64.799 62.300 -0.363 0.000 1.038 265 V CB -1.949 29.528 31.823 -0.577 0.000 0.651 265 V HN 0.237 nan 8.190 nan 0.000 0.450 266 T N -0.149 114.293 114.554 -0.186 0.000 2.833 266 T HA -0.168 4.182 4.350 0.000 0.000 0.269 266 T C 1.827 176.483 174.700 -0.074 0.000 1.054 266 T CA 1.426 63.458 62.100 -0.114 0.000 1.135 266 T CB -0.341 68.485 68.868 -0.069 0.000 0.869 266 T HN 0.424 nan 8.240 nan 0.000 0.466 267 N N 1.092 119.749 118.700 -0.071 0.000 2.135 267 N HA 0.094 4.834 4.740 0.000 0.000 0.186 267 N C 1.945 177.431 175.510 -0.039 0.000 1.027 267 N CA 0.809 53.834 53.050 -0.042 0.000 0.849 267 N CB -0.268 38.197 38.487 -0.036 0.000 1.002 267 N HN 0.360 nan 8.380 nan 0.000 0.425 268 I N 0.812 121.342 120.570 -0.066 0.000 2.248 268 I HA -0.331 3.839 4.170 0.000 0.000 0.248 268 I C 2.175 178.300 176.117 0.014 0.000 1.107 268 I CA 0.897 62.167 61.300 -0.050 0.000 1.373 268 I CB -0.296 37.672 38.000 -0.054 0.000 1.055 268 I HN 0.185 nan 8.210 nan 0.000 0.418 269 C N 0.164 119.471 119.300 0.012 0.000 2.466 269 C HA -0.122 4.338 4.460 0.000 0.000 0.278 269 C C 2.804 177.828 174.990 0.057 0.000 1.288 269 C CA 0.543 59.597 59.018 0.059 0.000 1.722 269 C CB -1.019 26.748 27.740 0.046 0.000 2.017 269 C HN 0.522 nan 8.230 nan 0.000 0.488 270 Q N 0.992 120.813 119.800 0.036 0.000 2.167 270 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 270 Q C 2.438 178.480 176.000 0.069 0.000 0.970 270 Q CA 1.610 57.443 55.803 0.050 0.000 0.855 270 Q CB -0.292 28.462 28.738 0.026 0.000 0.911 270 Q HN 0.745 nan 8.270 nan 0.000 0.438 271 A N 1.459 124.311 122.820 0.054 0.000 1.841 271 A HA -0.089 4.231 4.320 0.000 0.000 0.214 271 A C 2.380 180.030 177.584 0.109 0.000 1.195 271 A CA 1.502 53.580 52.037 0.067 0.000 0.611 271 A CB -1.038 17.981 19.000 0.031 0.000 0.835 271 A HN 0.376 nan 8.150 nan 0.000 0.443 272 A N -0.002 122.885 122.820 0.111 0.000 1.917 272 A HA -0.293 4.027 4.320 0.000 0.000 0.219 272 A C 1.824 179.473 177.584 0.108 0.000 1.182 272 A CA 2.522 54.645 52.037 0.144 0.000 0.633 272 A CB -0.942 18.160 19.000 0.170 0.000 0.819 272 A HN 0.599 nan 8.150 nan 0.000 0.448 273 D N -0.741 119.723 120.400 0.107 0.000 2.123 273 D HA -0.206 4.434 4.640 0.000 0.000 0.196 273 D C 1.989 178.509 176.300 0.367 0.000 0.992 273 D CA 1.852 55.946 54.000 0.158 0.000 0.833 273 D CB -0.117 40.788 40.800 0.174 0.000 0.954 273 D HN 0.563 nan 8.370 nan 0.000 0.455 274 K N -0.442 120.153 120.400 0.325 0.000 2.031 274 K HA -0.101 4.219 4.320 0.000 0.000 0.205 274 K C 1.528 178.367 176.600 0.398 0.000 1.049 274 K CA 0.872 57.388 56.287 0.382 0.000 0.939 274 K CB 0.058 32.656 32.500 0.164 0.000 0.717 274 K HN 0.078 nan 8.250 nan 0.000 0.438 275 Q N 0.721 120.669 119.800 0.247 0.000 2.452 275 Q HA -0.040 4.300 4.340 0.000 0.000 0.214 275 Q C 1.234 177.346 176.000 0.187 0.000 0.966 275 Q CA 0.325 56.245 55.803 0.194 0.000 0.964 275 Q CB 0.359 29.187 28.738 0.150 0.000 0.992 275 Q HN 0.260 nan 8.270 nan 0.000 0.517 276 L N -1.542 119.816 121.223 0.225 0.000 2.362 276 L HA 0.102 4.442 4.340 0.000 0.000 0.204 276 L C 1.481 178.496 176.870 0.241 0.000 1.060 276 L CA 1.023 55.969 54.840 0.175 0.000 0.827 276 L CB -0.259 41.804 42.059 0.007 0.000 1.027 276 L HN 0.044 nan 8.230 nan 0.000 0.474 277 F N -0.135 119.922 119.950 0.178 0.000 2.134 277 F HA -0.182 4.345 4.527 0.000 0.000 0.299 277 F C 2.550 178.372 175.800 0.037 0.000 1.097 277 F CA 1.616 59.587 58.000 -0.048 0.000 1.264 277 F CB -1.619 37.300 39.000 -0.135 0.000 1.001 277 F HN 0.163 nan 8.300 nan 0.000 0.479 278 T N -1.627 113.098 114.554 0.285 0.000 3.051 278 T HA -0.104 4.246 4.350 0.000 0.000 0.269 278 T C 1.711 176.521 174.700 0.184 0.000 1.127 278 T CA 0.805 63.021 62.100 0.194 0.000 1.107 278 T CB -0.438 68.526 68.868 0.159 0.000 0.898 278 T HN 0.220 nan 8.240 nan 0.000 0.517 279 L N 0.549 121.876 121.223 0.174 0.000 2.307 279 L HA 0.360 4.700 4.340 0.000 0.000 0.211 279 L C 2.386 179.382 176.870 0.210 0.000 1.099 279 L CA 0.741 55.671 54.840 0.150 0.000 0.816 279 L CB -0.211 41.904 42.059 0.095 0.000 0.952 279 L HN 0.104 nan 8.230 nan 0.000 0.455 280 V N -0.456 119.568 119.914 0.183 0.000 2.379 280 V HA -0.156 3.964 4.120 0.000 0.000 0.245 280 V C 2.572 178.753 176.094 0.144 0.000 1.044 280 V CA 1.422 63.817 62.300 0.158 0.000 1.036 280 V CB -0.498 31.400 31.823 0.125 0.000 0.664 280 V HN 0.379 nan 8.190 nan 0.000 0.453 281 E N -0.922 119.369 120.200 0.151 0.000 2.077 281 E HA -0.255 4.095 4.350 0.000 0.000 0.193 281 E C 1.802 178.480 176.600 0.131 0.000 0.989 281 E CA 1.501 57.976 56.400 0.125 0.000 0.800 281 E CB -0.351 29.421 29.700 0.120 0.000 0.746 281 E HN 0.819 nan 8.360 nan 0.000 0.452 282 W N 1.423 122.710 121.300 -0.022 0.000 2.402 282 W HA -0.125 4.535 4.660 0.000 0.000 0.286 282 W C 2.202 178.639 176.519 -0.137 0.000 1.221 282 W CA 2.120 59.430 57.345 -0.059 0.000 1.257 282 W CB -0.118 29.309 29.460 -0.055 0.000 1.120 282 W HN 0.054 nan 8.180 nan 0.000 0.551 283 A N 0.966 123.843 122.820 0.095 0.000 1.841 283 A HA -0.199 4.121 4.320 0.000 0.000 0.214 283 A C 1.968 179.286 177.584 -0.443 0.000 1.195 283 A CA 2.095 53.914 52.037 -0.363 0.000 0.611 283 A CB -0.902 17.890 19.000 -0.347 0.000 0.835 283 A HN 0.313 nan 8.150 nan 0.000 0.443 284 K N -0.401 119.948 120.400 -0.086 0.000 2.015 284 K HA -0.185 4.135 4.320 0.000 0.000 0.216 284 K C 1.795 178.392 176.600 -0.004 0.000 1.052 284 K CA 1.802 58.147 56.287 0.096 0.000 0.937 284 K CB -0.298 32.264 32.500 0.104 0.000 0.719 284 K HN 0.325 nan 8.250 nan 0.000 0.446 285 R N 0.712 121.154 120.500 -0.096 0.000 2.387 285 R HA 0.003 4.343 4.340 0.000 0.000 0.203 285 R C 0.170 176.331 176.300 -0.231 0.000 1.121 285 R CA 0.192 56.212 56.100 -0.133 0.000 1.129 285 R CB -0.235 29.992 30.300 -0.121 0.000 0.905 285 R HN 0.162 nan 8.270 nan 0.000 0.477 286 I N 2.366 122.775 120.570 -0.267 0.000 2.488 286 I HA 0.178 4.348 4.170 0.000 0.000 0.299 286 I C -1.939 174.142 176.117 -0.060 0.000 0.984 286 I CA -3.114 58.013 61.300 -0.287 0.000 1.250 286 I CB 1.363 39.081 38.000 -0.471 0.000 1.389 286 I HN -0.184 nan 8.210 nan 0.000 0.488 287 P HA 0.034 nan 4.420 nan 0.000 0.264 287 P C -0.111 177.225 177.300 0.059 0.000 1.236 287 P CA 0.694 63.744 63.100 -0.084 0.000 0.811 287 P CB 0.204 31.848 31.700 -0.094 0.000 0.840 288 H N 0.742 119.870 119.070 0.097 0.000 4.251 288 H HA -0.205 4.351 4.556 0.000 0.000 0.125 288 H C 0.979 176.382 175.328 0.126 0.000 0.689 288 H CA 1.316 57.408 56.048 0.073 0.000 1.244 288 H CB -2.146 27.618 29.762 0.002 0.000 0.672 288 H HN 0.432 nan 8.280 nan 0.000 0.576 289 F N 2.427 122.509 119.950 0.220 0.000 2.095 289 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 289 F C 2.350 178.226 175.800 0.127 0.000 1.104 289 F CA 2.246 60.384 58.000 0.230 0.000 1.232 289 F CB -0.179 38.943 39.000 0.205 0.000 0.987 289 F HN 0.106 nan 8.300 nan 0.000 0.475 290 S N 0.116 115.944 115.700 0.212 0.000 2.420 290 S HA -0.236 4.234 4.470 0.000 0.000 0.237 290 S C 1.615 176.190 174.600 -0.042 0.000 1.023 290 S CA 1.472 59.719 58.200 0.078 0.000 0.991 290 S CB -0.442 62.830 63.200 0.119 0.000 0.792 290 S HN 0.441 nan 8.310 nan 0.000 0.488 291 E N 1.392 121.583 120.200 -0.016 0.000 2.007 291 E HA 0.064 4.414 4.350 0.000 0.000 0.194 291 E C 0.657 177.202 176.600 -0.091 0.000 0.999 291 E CA 0.223 56.608 56.400 -0.025 0.000 0.811 291 E CB -0.594 29.123 29.700 0.030 0.000 0.762 291 E HN 0.404 nan 8.360 nan 0.000 0.450 292 L N 1.811 122.948 121.223 -0.143 0.000 2.621 292 L HA -0.131 4.209 4.340 0.000 0.000 0.313 292 L C -2.027 174.748 176.870 -0.159 0.000 1.277 292 L CA -0.706 54.031 54.840 -0.170 0.000 0.857 292 L CB -0.422 41.492 42.059 -0.242 0.000 1.093 292 L HN 0.060 nan 8.230 nan 0.000 0.527 293 P HA -0.088 nan 4.420 nan 0.000 0.264 293 P C 0.358 177.609 177.300 -0.080 0.000 1.183 293 P CA -0.157 62.899 63.100 -0.074 0.000 0.763 293 P CB 0.529 32.200 31.700 -0.048 0.000 0.807 294 L N 4.116 125.308 121.223 -0.051 0.000 1.997 294 L HA -0.256 4.084 4.340 0.000 0.000 0.216 294 L C 1.577 178.442 176.870 -0.008 0.000 1.074 294 L CA 2.123 56.945 54.840 -0.030 0.000 0.763 294 L CB -1.017 41.040 42.059 -0.004 0.000 0.890 294 L HN 0.361 nan 8.230 nan 0.000 0.434 295 D N -0.466 119.933 120.400 -0.001 0.000 2.123 295 D HA -0.198 4.442 4.640 0.000 0.000 0.196 295 D C 1.595 177.909 176.300 0.024 0.000 0.992 295 D CA 1.682 55.691 54.000 0.016 0.000 0.833 295 D CB -0.342 40.466 40.800 0.013 0.000 0.954 295 D HN 0.488 nan 8.370 nan 0.000 0.455 296 D N 0.421 120.824 120.400 0.004 0.000 2.317 296 D HA -0.046 4.594 4.640 0.000 0.000 0.211 296 D C 2.096 178.417 176.300 0.036 0.000 0.966 296 D CA 0.347 54.358 54.000 0.019 0.000 0.876 296 D CB -0.077 40.722 40.800 -0.002 0.000 0.927 296 D HN 0.365 nan 8.370 nan 0.000 0.519 297 Q N 0.222 120.013 119.800 -0.015 0.000 2.020 297 Q HA -0.059 4.281 4.340 0.000 0.000 0.198 297 Q C 2.344 178.461 176.000 0.195 0.000 0.974 297 Q CA 0.795 56.600 55.803 0.004 0.000 0.829 297 Q CB 0.027 28.691 28.738 -0.123 0.000 0.894 297 Q HN 0.121 nan 8.270 nan 0.000 0.433 298 V N 1.585 121.577 119.914 0.131 0.000 2.282 298 V HA -0.298 3.822 4.120 0.000 0.000 0.249 298 V C 2.217 178.394 176.094 0.138 0.000 1.057 298 V CA 1.807 64.188 62.300 0.135 0.000 1.032 298 V CB -0.586 31.291 31.823 0.089 0.000 0.645 298 V HN 0.345 nan 8.190 nan 0.000 0.447 299 I N -0.625 120.015 120.570 0.116 0.000 2.208 299 I HA -0.280 3.890 4.170 0.000 0.000 0.245 299 I C 2.361 178.564 176.117 0.143 0.000 1.097 299 I CA 1.578 62.945 61.300 0.112 0.000 1.363 299 I CB -0.422 37.630 38.000 0.087 0.000 1.051 299 I HN 0.258 nan 8.210 nan 0.000 0.413 300 L N 0.153 121.488 121.223 0.186 0.000 2.046 300 L HA -0.222 4.118 4.340 0.000 0.000 0.208 300 L C 2.539 179.531 176.870 0.204 0.000 1.077 300 L CA 1.393 56.366 54.840 0.221 0.000 0.747 300 L CB -0.434 41.838 42.059 0.355 0.000 0.896 300 L HN 0.301 nan 8.230 nan 0.000 0.432 301 L N -0.921 120.442 121.223 0.232 0.000 2.007 301 L HA -0.169 4.171 4.340 0.000 0.000 0.205 301 L C 2.804 179.846 176.870 0.286 0.000 1.073 301 L CA 1.151 56.127 54.840 0.228 0.000 0.744 301 L CB -0.610 41.577 42.059 0.215 0.000 0.898 301 L HN 0.176 nan 8.230 nan 0.000 0.435 302 R N 0.250 120.897 120.500 0.245 0.000 2.119 302 R HA -0.225 4.115 4.340 0.000 0.000 0.246 302 R C 2.288 178.780 176.300 0.320 0.000 1.146 302 R CA 1.689 57.977 56.100 0.314 0.000 0.962 302 R CB -0.602 29.803 30.300 0.176 0.000 0.863 302 R HN 0.403 nan 8.270 nan 0.000 0.442 303 A N -0.241 122.677 122.820 0.163 0.000 2.014 303 A HA 0.007 4.327 4.320 0.000 0.000 0.218 303 A C 1.964 179.516 177.584 -0.053 0.000 1.163 303 A CA 1.559 53.629 52.037 0.055 0.000 0.652 303 A CB -0.082 18.953 19.000 0.059 0.000 0.808 303 A HN 0.487 nan 8.150 nan 0.000 0.449 304 G N -1.777 107.002 108.800 -0.036 0.000 3.146 304 G HA2 0.094 4.054 3.960 0.000 0.000 0.238 304 G HA3 0.094 4.054 3.960 0.000 0.000 0.238 304 G C 1.194 175.976 174.900 -0.198 0.000 1.022 304 G CA 0.480 45.497 45.100 -0.138 0.000 0.880 304 G HN 0.700 nan 8.290 nan 0.000 0.533 305 W N 1.429 122.685 121.300 -0.074 0.000 2.313 305 W HA -0.212 4.448 4.660 0.000 0.000 0.293 305 W C 1.325 177.777 176.519 -0.112 0.000 1.216 305 W CA 0.913 58.198 57.345 -0.101 0.000 1.223 305 W CB -0.696 28.702 29.460 -0.102 0.000 1.138 305 W HN 0.249 nan 8.180 nan 0.000 0.535 306 N N 1.483 119.403 118.700 -1.299 0.000 2.047 306 N HA -0.222 4.518 4.740 0.000 0.000 0.193 306 N C 1.677 176.873 175.510 -0.522 0.000 1.055 306 N CA 2.065 54.379 53.050 -1.227 0.000 0.847 306 N CB -0.642 37.048 38.487 -1.328 0.000 1.038 306 N HN 0.259 nan 8.380 nan 0.000 0.427 307 E N 0.531 120.468 120.200 -0.439 0.000 2.219 307 E HA -0.160 4.190 4.350 0.000 0.000 0.198 307 E C 2.121 178.548 176.600 -0.288 0.000 0.998 307 E CA 0.559 56.773 56.400 -0.310 0.000 0.818 307 E CB 0.019 29.571 29.700 -0.246 0.000 0.741 307 E HN 0.434 nan 8.360 nan 0.000 0.477 308 L N 0.274 121.334 121.223 -0.270 0.000 1.988 308 L HA -0.198 4.142 4.340 0.000 0.000 0.207 308 L C 2.484 179.176 176.870 -0.297 0.000 1.071 308 L CA 0.959 55.619 54.840 -0.300 0.000 0.744 308 L CB -0.494 41.397 42.059 -0.281 0.000 0.893 308 L HN 0.201 nan 8.230 nan 0.000 0.433 309 L N -0.197 120.922 121.223 -0.174 0.000 2.042 309 L HA -0.268 4.072 4.340 0.000 0.000 0.210 309 L C 2.567 179.302 176.870 -0.226 0.000 1.076 309 L CA 1.501 56.292 54.840 -0.081 0.000 0.749 309 L CB -0.566 41.570 42.059 0.128 0.000 0.893 309 L HN 0.292 nan 8.230 nan 0.000 0.432 310 I N 0.053 120.400 120.570 -0.373 0.000 2.208 310 I HA -0.309 3.861 4.170 0.000 0.000 0.245 310 I C 2.866 178.457 176.117 -0.877 0.000 1.097 310 I CA 1.209 61.986 61.300 -0.872 0.000 1.363 310 I CB -0.515 37.181 38.000 -0.507 0.000 1.051 310 I HN 0.225 nan 8.210 nan 0.000 0.413 311 A N 0.155 122.676 122.820 -0.499 0.000 1.883 311 A HA -0.232 4.088 4.320 0.000 0.000 0.217 311 A C 2.496 179.883 177.584 -0.329 0.000 1.186 311 A CA 2.352 54.163 52.037 -0.377 0.000 0.624 311 A CB -0.846 17.967 19.000 -0.311 0.000 0.822 311 A HN 0.379 nan 8.150 nan 0.000 0.444 312 S N -0.338 115.180 115.700 -0.303 0.000 2.363 312 S HA -0.180 4.290 4.470 0.000 0.000 0.218 312 S C 1.652 176.231 174.600 -0.035 0.000 1.035 312 S CA 1.852 59.960 58.200 -0.153 0.000 1.043 312 S CB -0.697 62.433 63.200 -0.118 0.000 0.986 312 S HN 0.901 nan 8.310 nan 0.000 0.423 313 F N 2.078 122.009 119.950 -0.032 0.000 2.494 313 F HA 0.062 4.589 4.527 -0.000 0.000 0.298 313 F C 1.868 177.641 175.800 -0.044 0.000 1.106 313 F CA 0.736 58.725 58.000 -0.019 0.000 1.452 313 F CB -1.070 37.919 39.000 -0.018 0.000 1.085 313 F HN 0.038 nan 8.300 nan 0.000 0.569 314 S N -0.598 115.012 115.700 -0.150 0.000 2.406 314 S HA -0.126 4.344 4.470 0.000 0.000 0.224 314 S C 1.959 176.552 174.600 -0.011 0.000 1.030 314 S CA 0.806 58.952 58.200 -0.090 0.000 0.958 314 S CB -0.764 62.269 63.200 -0.277 0.000 0.811 314 S HN 0.677 nan 8.310 nan 0.000 0.489 315 H N 1.945 120.956 119.070 -0.099 0.000 2.307 315 H HA 0.105 4.661 4.556 -0.000 0.000 0.303 315 H C 2.489 177.806 175.328 -0.018 0.000 1.073 315 H CA 1.291 57.302 56.048 -0.062 0.000 1.338 315 H CB -0.118 29.601 29.762 -0.073 0.000 1.389 315 H HN 0.212 nan 8.280 nan 0.000 0.503 316 R N 0.479 120.991 120.500 0.020 0.000 2.119 316 R HA -0.104 4.236 4.340 0.000 0.000 0.246 316 R C 1.830 178.095 176.300 -0.059 0.000 1.146 316 R CA 1.744 57.842 56.100 -0.004 0.000 0.962 316 R CB -0.154 30.211 30.300 0.108 0.000 0.863 316 R HN 0.192 nan 8.270 nan 0.000 0.442 317 S N 0.509 116.198 115.700 -0.019 0.000 2.727 317 S HA 0.057 4.527 4.470 0.000 0.000 0.226 317 S C 1.424 175.982 174.600 -0.070 0.000 0.963 317 S CA 0.201 58.379 58.200 -0.037 0.000 0.950 317 S CB -0.085 63.121 63.200 0.009 0.000 0.779 317 S HN 0.330 nan 8.310 nan 0.000 0.532 318 I N 1.180 121.677 120.570 -0.121 0.000 2.761 318 I HA -0.083 4.087 4.170 0.000 0.000 0.261 318 I C 2.439 178.501 176.117 -0.091 0.000 1.198 318 I CA 0.548 61.778 61.300 -0.117 0.000 1.482 318 I CB -0.314 37.578 38.000 -0.180 0.000 1.100 318 I HN 0.308 nan 8.210 nan 0.000 0.445 319 A N 0.815 123.575 122.820 -0.100 0.000 2.172 319 A HA 0.060 4.380 4.320 0.000 0.000 0.216 319 A C 0.975 178.520 177.584 -0.065 0.000 1.154 319 A CA 0.770 52.758 52.037 -0.081 0.000 0.701 319 A CB -0.587 18.357 19.000 -0.093 0.000 0.789 319 A HN 0.269 nan 8.150 nan 0.000 0.465 320 V N -3.183 116.703 119.914 -0.048 0.000 2.735 320 V HA 0.720 4.840 4.120 0.000 0.000 0.310 320 V C -0.766 175.344 176.094 0.027 0.000 1.061 320 V CA -1.479 60.817 62.300 -0.007 0.000 0.913 320 V CB 1.737 33.583 31.823 0.038 0.000 1.005 320 V HN 0.110 nan 8.190 nan 0.000 0.428 321 K N 2.234 122.662 120.400 0.046 0.000 2.183 321 K HA 0.449 4.769 4.320 0.000 0.000 0.274 321 K C -0.205 176.449 176.600 0.090 0.000 1.009 321 K CA 0.278 56.596 56.287 0.051 0.000 0.888 321 K CB 0.463 32.988 32.500 0.042 0.000 1.078 321 K HN 0.882 nan 8.250 nan 0.000 0.459 322 D N 1.870 122.308 120.400 0.063 0.000 2.697 322 D HA -0.183 4.457 4.640 0.000 0.000 0.235 322 D C -0.190 176.135 176.300 0.042 0.000 1.167 322 D CA 1.719 55.750 54.000 0.053 0.000 0.656 322 D CB -1.178 39.616 40.800 -0.010 0.000 1.025 322 D HN 0.708 nan 8.370 nan 0.000 0.419 323 G N -1.137 107.765 108.800 0.169 0.000 2.601 323 G HA2 0.565 4.525 3.960 0.000 0.000 0.291 323 G HA3 0.565 4.525 3.960 0.000 0.000 0.291 323 G C -1.324 173.581 174.900 0.007 0.000 1.456 323 G CA -0.781 44.411 45.100 0.154 0.000 0.804 323 G HN 0.086 nan 8.290 nan 0.000 0.499 324 I N 1.089 121.598 120.570 -0.101 0.000 2.436 324 I HA 0.355 4.525 4.170 0.000 0.000 0.289 324 I C -0.302 175.760 176.117 -0.092 0.000 1.010 324 I CA -0.600 60.635 61.300 -0.109 0.000 1.098 324 I CB 1.635 39.540 38.000 -0.159 0.000 1.266 324 I HN 0.304 nan 8.210 nan 0.000 0.434 325 L N 6.770 127.984 121.223 -0.015 0.000 2.268 325 L HA 0.407 4.747 4.340 0.000 0.000 0.289 325 L C -0.127 176.846 176.870 0.172 0.000 1.064 325 L CA -0.333 54.539 54.840 0.054 0.000 0.824 325 L CB 0.296 42.272 42.059 -0.138 0.000 1.202 325 L HN 0.306 nan 8.230 nan 0.000 0.433 326 L N 2.848 124.182 121.223 0.185 0.000 2.312 326 L HA 0.364 4.704 4.340 0.000 0.000 0.281 326 L C 1.344 178.308 176.870 0.157 0.000 1.070 326 L CA -0.397 54.498 54.840 0.092 0.000 0.805 326 L CB 1.486 43.544 42.059 -0.002 0.000 1.174 326 L HN 0.685 nan 8.230 nan 0.000 0.434 327 A N 1.137 124.024 122.820 0.112 0.000 2.253 327 A HA -0.055 4.265 4.320 0.000 0.000 0.203 327 A C 1.478 179.067 177.584 0.008 0.000 1.272 327 A CA 1.123 53.205 52.037 0.075 0.000 0.847 327 A CB -0.987 18.068 19.000 0.092 0.000 0.772 327 A HN 0.885 nan 8.150 nan 0.000 0.494 328 T N -4.769 109.782 114.554 -0.004 0.000 3.054 328 T HA 0.425 4.775 4.350 0.000 0.000 0.255 328 T C 1.131 175.780 174.700 -0.086 0.000 1.035 328 T CA 0.707 62.789 62.100 -0.030 0.000 0.941 328 T CB 0.109 68.972 68.868 -0.008 0.000 1.026 328 T HN 1.613 nan 8.240 nan 0.000 0.533 329 G N 1.168 109.864 108.800 -0.174 0.000 2.248 329 G HA2 -0.112 3.848 3.960 0.000 0.000 0.263 329 G HA3 -0.112 3.848 3.960 0.000 0.000 0.263 329 G C -0.473 174.384 174.900 -0.072 0.000 1.082 329 G CA 0.093 44.978 45.100 -0.360 0.000 0.863 329 G HN 0.773 nan 8.290 nan 0.000 0.495 330 L N 0.448 121.746 121.223 0.125 0.000 2.408 330 L HA 0.721 5.061 4.340 0.000 0.000 0.268 330 L C -0.145 176.916 176.870 0.319 0.000 0.986 330 L CA -1.159 53.796 54.840 0.193 0.000 0.820 330 L CB 1.738 43.847 42.059 0.083 0.000 1.303 330 L HN 0.351 nan 8.230 nan 0.000 0.411 331 H N 4.998 124.192 119.070 0.207 0.000 2.519 331 H HA 0.467 5.023 4.556 0.000 0.000 0.316 331 H C -1.568 173.828 175.328 0.114 0.000 1.065 331 H CA -0.561 55.574 56.048 0.145 0.000 1.264 331 H CB 1.511 31.334 29.762 0.102 0.000 1.413 331 H HN 0.456 nan 8.280 nan 0.000 0.465 332 V N 7.298 126.998 119.914 -0.357 0.000 2.318 332 V HA 0.058 4.178 4.120 0.000 0.000 0.271 332 V C 0.767 176.661 176.094 -0.334 0.000 1.030 332 V CA -0.653 61.517 62.300 -0.217 0.000 0.844 332 V CB 0.442 32.227 31.823 -0.065 0.000 1.015 332 V HN 0.755 nan 8.190 nan 0.000 0.460 333 H N 4.580 123.483 119.070 -0.280 0.000 2.690 333 H HA 0.170 4.726 4.556 0.000 0.000 0.365 333 H C 1.423 176.500 175.328 -0.418 0.000 1.142 333 H CA 0.060 56.014 56.048 -0.157 0.000 1.417 333 H CB 0.979 30.770 29.762 0.047 0.000 1.446 333 H HN 0.633 nan 8.280 nan 0.000 0.599 334 R N 2.616 122.535 120.500 -0.968 0.000 2.154 334 R HA -0.199 4.141 4.340 0.000 0.000 0.248 334 R C 1.098 177.147 176.300 -0.419 0.000 1.155 334 R CA 2.115 57.649 56.100 -0.943 0.000 0.979 334 R CB 0.092 30.129 30.300 -0.439 0.000 0.869 334 R HN 0.613 nan 8.270 nan 0.000 0.452 335 N N -0.373 118.315 118.700 -0.021 0.000 2.173 335 N HA -0.055 4.685 4.740 0.000 0.000 0.184 335 N C 1.740 177.232 175.510 -0.029 0.000 1.025 335 N CA 1.485 54.537 53.050 0.004 0.000 0.852 335 N CB -0.371 38.163 38.487 0.077 0.000 0.998 335 N HN 0.105 nan 8.380 nan 0.000 0.427 336 S N 1.384 117.060 115.700 -0.039 0.000 2.370 336 S HA -0.124 4.346 4.470 0.000 0.000 0.226 336 S C 2.120 176.658 174.600 -0.104 0.000 1.033 336 S CA 1.252 59.418 58.200 -0.057 0.000 1.011 336 S CB -0.410 62.763 63.200 -0.046 0.000 0.852 336 S HN 0.501 nan 8.310 nan 0.000 0.457 337 A N 1.853 124.529 122.820 -0.240 0.000 1.842 337 A HA -0.223 4.097 4.320 0.000 0.000 0.217 337 A C 1.787 179.294 177.584 -0.128 0.000 1.206 337 A CA 2.190 54.071 52.037 -0.260 0.000 0.630 337 A CB -1.364 17.227 19.000 -0.680 0.000 0.839 337 A HN 0.559 nan 8.150 nan 0.000 0.447 338 H N -0.605 118.342 119.070 -0.205 0.000 2.460 338 H HA -0.077 4.479 4.556 -0.000 0.000 0.297 338 H C 2.476 177.768 175.328 -0.060 0.000 1.103 338 H CA 1.499 57.488 56.048 -0.098 0.000 1.292 338 H CB -0.135 29.574 29.762 -0.090 0.000 1.376 338 H HN 0.524 nan 8.280 nan 0.000 0.531 339 S N -0.467 115.261 115.700 0.048 0.000 2.436 339 S HA 0.057 4.527 4.470 0.000 0.000 0.228 339 S C 1.988 176.590 174.600 0.004 0.000 1.014 339 S CA 0.535 58.747 58.200 0.020 0.000 0.950 339 S CB -0.111 63.091 63.200 0.003 0.000 0.784 339 S HN 0.458 nan 8.310 nan 0.000 0.504 340 A N -0.152 122.661 122.820 -0.011 0.000 2.379 340 A HA 0.575 4.895 4.320 0.000 0.000 0.236 340 A C 1.303 178.899 177.584 0.020 0.000 1.272 340 A CA 0.391 52.422 52.037 -0.010 0.000 0.886 340 A CB -0.965 18.010 19.000 -0.041 0.000 0.962 340 A HN 1.274 nan 8.150 nan 0.000 0.504 341 G N -0.789 108.018 108.800 0.012 0.000 2.225 341 G HA2 -0.144 3.816 3.960 0.000 0.000 0.264 341 G HA3 -0.144 3.816 3.960 0.000 0.000 0.264 341 G C 0.420 175.359 174.900 0.066 0.000 1.060 341 G CA 0.617 45.727 45.100 0.016 0.000 0.833 341 G HN 1.596 nan 8.290 nan 0.000 0.498 342 V N -3.443 116.474 119.914 0.006 0.000 3.172 342 V HA 0.650 4.770 4.120 0.000 0.000 0.343 342 V C 1.780 177.791 176.094 -0.139 0.000 1.429 342 V CA 0.920 63.223 62.300 0.004 0.000 1.149 342 V CB -0.014 31.828 31.823 0.032 0.000 1.106 342 V HN 0.759 nan 8.190 nan 0.000 0.526 343 G N 1.353 109.926 108.800 -0.377 0.000 2.414 343 G HA2 -0.041 3.919 3.960 0.000 0.000 0.215 343 G HA3 -0.041 3.919 3.960 0.000 0.000 0.215 343 G C 1.635 176.261 174.900 -0.457 0.000 1.188 343 G CA 1.301 45.817 45.100 -0.974 0.000 0.783 343 G HN 0.822 nan 8.290 nan 0.000 0.537 344 A N 0.661 123.331 122.820 -0.250 0.000 1.915 344 A HA -0.176 4.144 4.320 0.000 0.000 0.220 344 A C 2.384 179.958 177.584 -0.018 0.000 1.198 344 A CA 2.074 54.072 52.037 -0.064 0.000 0.647 344 A CB -0.462 18.535 19.000 -0.006 0.000 0.825 344 A HN 0.460 nan 8.150 nan 0.000 0.456 345 I N -2.252 118.298 120.570 -0.034 0.000 2.333 345 I HA -0.048 4.122 4.170 0.000 0.000 0.246 345 I C 2.057 178.167 176.117 -0.012 0.000 1.106 345 I CA 1.006 62.273 61.300 -0.056 0.000 1.411 345 I CB -0.496 37.368 38.000 -0.225 0.000 1.082 345 I HN 0.384 nan 8.210 nan 0.000 0.420 346 F N 1.832 121.698 119.950 -0.140 0.000 2.043 346 F HA -0.346 4.181 4.527 -0.000 0.000 0.297 346 F C 2.136 177.915 175.800 -0.035 0.000 1.118 346 F CA 2.433 60.380 58.000 -0.087 0.000 1.202 346 F CB -0.737 38.199 39.000 -0.106 0.000 0.965 346 F HN 0.157 nan 8.300 nan 0.000 0.482 347 D N -0.192 120.382 120.400 0.289 0.000 2.149 347 D HA -0.235 4.405 4.640 0.000 0.000 0.194 347 D C 2.380 178.699 176.300 0.033 0.000 1.001 347 D CA 1.623 55.741 54.000 0.197 0.000 0.849 347 D CB -0.427 40.490 40.800 0.196 0.000 0.939 347 D HN 0.293 nan 8.370 nan 0.000 0.449 348 R N 0.159 120.661 120.500 0.004 0.000 2.092 348 R HA -0.068 4.272 4.340 0.000 0.000 0.231 348 R C 2.049 178.305 176.300 -0.074 0.000 1.119 348 R CA 0.627 56.709 56.100 -0.030 0.000 0.970 348 R CB -0.110 30.174 30.300 -0.026 0.000 0.864 348 R HN 0.064 nan 8.270 nan 0.000 0.440 349 V N 1.346 121.193 119.914 -0.111 0.000 2.270 349 V HA -0.265 3.855 4.120 0.000 0.000 0.245 349 V C 2.391 178.383 176.094 -0.169 0.000 1.043 349 V CA 1.653 63.870 62.300 -0.138 0.000 1.014 349 V CB -0.412 31.343 31.823 -0.113 0.000 0.645 349 V HN 0.315 nan 8.190 nan 0.000 0.447 350 L N -0.293 120.784 121.223 -0.243 0.000 1.943 350 L HA -0.199 4.141 4.340 0.000 0.000 0.215 350 L C 2.669 179.481 176.870 -0.097 0.000 1.074 350 L CA 2.388 57.114 54.840 -0.189 0.000 0.759 350 L CB -1.595 40.349 42.059 -0.191 0.000 0.888 350 L HN 0.338 nan 8.230 nan 0.000 0.433 351 T N -0.595 113.923 114.554 -0.061 0.000 2.721 351 T HA -0.191 4.159 4.350 0.000 0.000 0.268 351 T C 1.692 176.365 174.700 -0.044 0.000 1.038 351 T CA 1.552 63.631 62.100 -0.035 0.000 1.145 351 T CB -0.110 68.750 68.868 -0.012 0.000 0.858 351 T HN 0.349 nan 8.240 nan 0.000 0.459 352 E N -0.053 120.111 120.200 -0.060 0.000 2.206 352 E HA 0.247 4.597 4.350 0.000 0.000 0.195 352 E C 2.283 178.837 176.600 -0.078 0.000 0.935 352 E CA 0.318 56.679 56.400 -0.064 0.000 0.875 352 E CB -0.044 29.617 29.700 -0.066 0.000 0.841 352 E HN 0.416 nan 8.360 nan 0.000 0.477 353 L N 0.188 121.352 121.223 -0.097 0.000 2.276 353 L HA 0.058 4.398 4.340 0.000 0.000 0.194 353 L C 2.456 179.273 176.870 -0.088 0.000 1.099 353 L CA 0.346 55.121 54.840 -0.108 0.000 0.800 353 L CB -0.704 41.261 42.059 -0.157 0.000 0.994 353 L HN -0.098 nan 8.230 nan 0.000 0.475 354 V N -0.299 119.557 119.914 -0.095 0.000 2.214 354 V HA -0.305 3.815 4.120 0.000 0.000 0.245 354 V C 2.675 178.734 176.094 -0.058 0.000 1.047 354 V CA 2.263 64.516 62.300 -0.079 0.000 0.998 354 V CB -0.698 31.064 31.823 -0.101 0.000 0.633 354 V HN 0.348 nan 8.190 nan 0.000 0.446 355 S N -1.017 114.649 115.700 -0.055 0.000 2.365 355 S HA -0.245 4.225 4.470 0.000 0.000 0.225 355 S C 2.123 176.703 174.600 -0.034 0.000 1.039 355 S CA 1.622 59.799 58.200 -0.038 0.000 1.033 355 S CB -0.307 62.875 63.200 -0.030 0.000 0.887 355 S HN 0.430 nan 8.310 nan 0.000 0.447 356 K N 0.599 120.975 120.400 -0.040 0.000 2.026 356 K HA -0.003 4.317 4.320 0.000 0.000 0.208 356 K C 2.136 178.717 176.600 -0.032 0.000 1.048 356 K CA 1.243 57.507 56.287 -0.038 0.000 0.929 356 K CB -0.534 31.937 32.500 -0.047 0.000 0.713 356 K HN 0.450 nan 8.250 nan 0.000 0.439 357 M N -0.092 119.491 119.600 -0.028 0.000 2.065 357 M HA -0.184 4.296 4.480 0.000 0.000 0.259 357 M C 2.438 178.738 176.300 0.001 0.000 1.069 357 M CA 1.644 56.943 55.300 -0.001 0.000 1.110 357 M CB -0.391 32.233 32.600 0.040 0.000 1.328 357 M HN 0.063 nan 8.290 nan 0.000 0.405 358 R N 0.661 121.153 120.500 -0.014 0.000 2.091 358 R HA -0.188 4.152 4.340 0.000 0.000 0.238 358 R C 1.044 177.338 176.300 -0.011 0.000 1.136 358 R CA 2.042 58.131 56.100 -0.018 0.000 0.959 358 R CB -0.279 30.003 30.300 -0.030 0.000 0.856 358 R HN 0.268 nan 8.270 nan 0.000 0.437 359 D N -0.034 120.357 120.400 -0.014 0.000 2.403 359 D HA -0.122 4.518 4.640 0.000 0.000 0.227 359 D C 0.436 176.730 176.300 -0.010 0.000 0.995 359 D CA 1.158 55.151 54.000 -0.011 0.000 0.928 359 D CB 0.139 40.931 40.800 -0.014 0.000 0.887 359 D HN 0.458 nan 8.370 nan 0.000 0.529 360 M N -2.130 117.461 119.600 -0.014 0.000 5.002 360 M HA 0.187 4.667 4.480 0.000 0.000 0.592 360 M C -1.087 175.196 176.300 -0.029 0.000 2.251 360 M CA -0.599 54.686 55.300 -0.024 0.000 0.437 360 M CB 0.320 32.895 32.600 -0.042 0.000 1.452 360 M HN -0.367 nan 8.290 nan 0.000 0.641 361 Q N 2.583 122.386 119.800 0.004 0.000 2.345 361 Q HA -0.132 4.208 4.340 0.000 0.000 0.292 361 Q C -0.363 175.647 176.000 0.016 0.000 1.167 361 Q CA 1.096 56.918 55.803 0.032 0.000 0.995 361 Q CB -0.488 28.291 28.738 0.069 0.000 1.125 361 Q HN 0.789 nan 8.270 nan 0.000 0.304 362 M N 3.141 122.761 119.600 0.033 0.000 2.105 362 M HA 0.102 4.582 4.480 0.000 0.000 0.350 362 M C -0.102 176.281 176.300 0.138 0.000 1.308 362 M CA -0.539 54.768 55.300 0.012 0.000 1.108 362 M CB 0.490 33.092 32.600 0.004 0.000 1.622 362 M HN 0.353 nan 8.290 nan 0.000 0.468 363 D N 4.446 124.921 120.400 0.125 0.000 2.398 363 D HA 0.110 4.750 4.640 0.000 0.000 0.247 363 D C 0.135 176.483 176.300 0.079 0.000 1.227 363 D CA -0.339 53.778 54.000 0.195 0.000 0.980 363 D CB 0.597 41.566 40.800 0.282 0.000 1.106 363 D HN 0.591 nan 8.370 nan 0.000 0.493 364 K N -0.918 119.550 120.400 0.113 0.000 2.504 364 K HA -0.034 4.286 4.320 0.000 0.000 0.195 364 K C 1.316 177.892 176.600 -0.040 0.000 1.036 364 K CA 0.848 57.145 56.287 0.018 0.000 0.984 364 K CB -0.204 32.368 32.500 0.120 0.000 0.788 364 K HN 0.464 nan 8.250 nan 0.000 0.488 365 T N 1.009 115.524 114.554 -0.066 0.000 2.866 365 T HA -0.054 4.296 4.350 0.000 0.000 0.250 365 T C 1.555 176.081 174.700 -0.290 0.000 1.033 365 T CA 0.734 62.702 62.100 -0.220 0.000 1.145 365 T CB -0.076 68.512 68.868 -0.467 0.000 0.866 365 T HN 0.272 nan 8.240 nan 0.000 0.434 366 E N 1.378 121.410 120.200 -0.280 0.000 2.110 366 E HA -0.099 4.251 4.350 0.000 0.000 0.193 366 E C 2.160 178.680 176.600 -0.132 0.000 0.988 366 E CA 0.805 57.099 56.400 -0.176 0.000 0.804 366 E CB -0.371 29.279 29.700 -0.084 0.000 0.745 366 E HN 0.234 nan 8.360 nan 0.000 0.458 367 L N 0.915 122.023 121.223 -0.191 0.000 2.042 367 L HA -0.061 4.279 4.340 0.000 0.000 0.210 367 L C 2.200 178.995 176.870 -0.125 0.000 1.076 367 L CA 2.329 57.019 54.840 -0.249 0.000 0.749 367 L CB -0.750 40.988 42.059 -0.534 0.000 0.893 367 L HN 0.084 nan 8.230 nan 0.000 0.432 368 G N -1.768 107.006 108.800 -0.045 0.000 2.484 368 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 368 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 368 G C 1.502 176.471 174.900 0.116 0.000 1.130 368 G CA 0.747 45.926 45.100 0.131 0.000 0.784 368 G HN 0.531 nan 8.290 nan 0.000 0.543 369 C N 0.202 119.516 119.300 0.023 0.000 2.453 369 C HA 0.129 4.589 4.460 0.000 0.000 0.277 369 C C 2.824 177.861 174.990 0.078 0.000 1.262 369 C CA 0.333 59.382 59.018 0.052 0.000 1.718 369 C CB -0.831 26.938 27.740 0.047 0.000 2.031 369 C HN 0.420 nan 8.230 nan 0.000 0.480 370 L N 0.165 121.411 121.223 0.038 0.000 2.141 370 L HA -0.101 4.239 4.340 0.000 0.000 0.209 370 L C 2.772 179.643 176.870 0.002 0.000 1.094 370 L CA 1.226 56.078 54.840 0.020 0.000 0.763 370 L CB -0.706 41.331 42.059 -0.037 0.000 0.908 370 L HN 0.367 nan 8.230 nan 0.000 0.437 371 R N -0.097 120.412 120.500 0.015 0.000 2.235 371 R HA -0.037 4.303 4.340 0.000 0.000 0.213 371 R C 2.143 178.559 176.300 0.194 0.000 1.059 371 R CA 1.077 57.176 56.100 -0.001 0.000 0.997 371 R CB -0.139 30.096 30.300 -0.109 0.000 0.884 371 R HN 0.324 nan 8.270 nan 0.000 0.462 372 A N 0.947 123.857 122.820 0.149 0.000 1.911 372 A HA 0.023 4.343 4.320 0.000 0.000 0.212 372 A C 2.083 179.572 177.584 -0.158 0.000 1.189 372 A CA 0.358 52.343 52.037 -0.087 0.000 0.639 372 A CB -0.181 18.775 19.000 -0.073 0.000 0.839 372 A HN 0.099 nan 8.150 nan 0.000 0.449 373 I N -0.209 120.367 120.570 0.011 0.000 2.335 373 I HA -0.220 3.950 4.170 0.000 0.000 0.251 373 I C 2.226 178.360 176.117 0.029 0.000 1.129 373 I CA 0.949 62.276 61.300 0.045 0.000 1.402 373 I CB -0.046 38.031 38.000 0.128 0.000 1.069 373 I HN 0.158 nan 8.210 nan 0.000 0.424 374 V N 0.223 120.129 119.914 -0.013 0.000 2.407 374 V HA -0.224 3.896 4.120 0.000 0.000 0.245 374 V C 2.259 178.334 176.094 -0.031 0.000 1.041 374 V CA 1.299 63.582 62.300 -0.028 0.000 1.040 374 V CB -0.308 31.469 31.823 -0.076 0.000 0.671 374 V HN 0.331 nan 8.190 nan 0.000 0.455 375 L N -0.302 120.865 121.223 -0.095 0.000 2.012 375 L HA -0.078 4.262 4.340 0.000 0.000 0.210 375 L C 1.154 178.023 176.870 -0.003 0.000 1.073 375 L CA 1.922 56.691 54.840 -0.118 0.000 0.748 375 L CB -0.556 41.314 42.059 -0.316 0.000 0.891 375 L HN 0.262 nan 8.230 nan 0.000 0.431 376 F N 0.863 120.866 119.950 0.087 0.000 2.659 376 F HA 0.251 4.778 4.527 -0.000 0.000 0.360 376 F C 0.449 176.262 175.800 0.022 0.000 1.218 376 F CA -0.856 57.179 58.000 0.059 0.000 1.317 376 F CB -1.569 37.437 39.000 0.011 0.000 1.697 376 F HN 0.149 nan 8.300 nan 0.000 0.637 377 N N 3.562 122.379 118.700 0.194 0.000 2.501 377 N HA 0.268 5.008 4.740 0.000 0.000 0.245 377 N C -1.552 174.024 175.510 0.109 0.000 0.974 377 N CA -2.293 50.828 53.050 0.118 0.000 0.941 377 N CB 1.427 39.960 38.487 0.076 0.000 1.122 377 N HN -0.049 nan 8.380 nan 0.000 0.507 378 P HA -0.091 nan 4.420 nan 0.000 0.220 378 P C 0.003 177.335 177.300 0.053 0.000 1.148 378 P CA 1.017 64.155 63.100 0.063 0.000 0.803 378 P CB 0.422 32.149 31.700 0.045 0.000 0.782 379 D N 0.087 120.518 120.400 0.052 0.000 2.351 379 D HA -0.042 4.598 4.640 0.000 0.000 0.216 379 D C 0.463 176.788 176.300 0.041 0.000 0.968 379 D CA 0.718 54.743 54.000 0.041 0.000 0.899 379 D CB -0.354 40.469 40.800 0.037 0.000 0.907 379 D HN 0.147 nan 8.370 nan 0.000 0.514 380 S N 1.526 117.256 115.700 0.051 0.000 2.515 380 S HA -0.002 4.468 4.470 0.000 0.000 0.285 380 S C 0.571 175.198 174.600 0.046 0.000 1.265 380 S CA -0.097 58.134 58.200 0.052 0.000 1.079 380 S CB 1.076 64.318 63.200 0.070 0.000 0.877 380 S HN 0.015 nan 8.310 nan 0.000 0.493 381 K N 1.682 122.105 120.400 0.039 0.000 2.295 381 K HA 0.336 4.656 4.320 0.000 0.000 0.270 381 K C 1.297 177.919 176.600 0.036 0.000 1.011 381 K CA 0.870 57.177 56.287 0.033 0.000 0.953 381 K CB 0.888 33.405 32.500 0.028 0.000 0.956 381 K HN 0.898 nan 8.250 nan 0.000 0.477 382 G N 1.823 110.641 108.800 0.030 0.000 2.232 382 G HA2 -0.250 3.710 3.960 0.000 0.000 0.226 382 G HA3 -0.250 3.710 3.960 0.000 0.000 0.226 382 G C -0.148 174.769 174.900 0.029 0.000 0.996 382 G CA -0.094 45.024 45.100 0.029 0.000 0.626 382 G HN 0.479 nan 8.290 nan 0.000 0.509 383 L N 2.981 124.224 121.223 0.033 0.000 2.584 383 L HA 0.461 4.801 4.340 0.000 0.000 0.272 383 L C 1.960 178.841 176.870 0.018 0.000 1.195 383 L CA 1.354 56.213 54.840 0.031 0.000 0.920 383 L CB 1.003 43.085 42.059 0.038 0.000 1.173 383 L HN 0.553 nan 8.230 nan 0.000 0.489 384 S N 3.040 118.747 115.700 0.011 0.000 2.362 384 S HA 0.011 4.481 4.470 0.000 0.000 0.221 384 S C 0.994 175.591 174.600 -0.003 0.000 1.032 384 S CA 0.358 58.559 58.200 0.003 0.000 0.973 384 S CB -0.170 63.030 63.200 -0.001 0.000 0.849 384 S HN 0.690 nan 8.310 nan 0.000 0.465 385 N N 2.593 121.287 118.700 -0.009 0.000 3.091 385 N HA 0.403 5.143 4.740 0.000 0.000 0.255 385 N C -2.376 173.124 175.510 -0.017 0.000 1.204 385 N CA -1.967 51.072 53.050 -0.019 0.000 0.990 385 N CB 1.267 39.735 38.487 -0.033 0.000 1.260 385 N HN 0.142 nan 8.380 nan 0.000 0.502 386 P HA -0.053 nan 4.420 nan 0.000 0.213 386 P C 1.147 178.437 177.300 -0.016 0.000 1.170 386 P CA 1.198 64.297 63.100 -0.002 0.000 0.893 386 P CB 0.306 32.009 31.700 0.005 0.000 0.784 387 A N 0.019 122.826 122.820 -0.022 0.000 1.927 387 A HA -0.331 3.989 4.320 0.000 0.000 0.220 387 A C 2.328 179.876 177.584 -0.060 0.000 1.185 387 A CA 2.271 54.289 52.037 -0.032 0.000 0.639 387 A CB -1.573 17.409 19.000 -0.030 0.000 0.820 387 A HN 0.229 nan 8.150 nan 0.000 0.451 388 E N -0.537 119.620 120.200 -0.072 0.000 2.070 388 E HA -0.164 4.186 4.350 0.000 0.000 0.197 388 E C 1.795 178.301 176.600 -0.156 0.000 1.004 388 E CA 1.606 57.938 56.400 -0.113 0.000 0.805 388 E CB -0.155 29.484 29.700 -0.103 0.000 0.744 388 E HN 0.369 nan 8.360 nan 0.000 0.451 389 V N 0.888 120.737 119.914 -0.108 0.000 2.759 389 V HA -0.196 3.924 4.120 0.000 0.000 0.256 389 V C 2.200 178.224 176.094 -0.116 0.000 1.080 389 V CA 1.984 64.221 62.300 -0.106 0.000 1.101 389 V CB -0.446 31.394 31.823 0.028 0.000 0.698 389 V HN 0.342 nan 8.190 nan 0.000 0.477 390 E N 0.457 120.605 120.200 -0.087 0.000 2.190 390 E HA -0.057 4.293 4.350 0.000 0.000 0.191 390 E C 2.235 178.768 176.600 -0.113 0.000 0.978 390 E CA 0.898 57.258 56.400 -0.068 0.000 0.839 390 E CB -0.160 29.527 29.700 -0.021 0.000 0.787 390 E HN 0.502 nan 8.360 nan 0.000 0.473 391 A N 1.422 124.160 122.820 -0.136 0.000 1.883 391 A HA -0.191 4.129 4.320 0.000 0.000 0.217 391 A C 2.185 179.645 177.584 -0.207 0.000 1.186 391 A CA 1.499 53.449 52.037 -0.145 0.000 0.624 391 A CB -0.823 18.082 19.000 -0.158 0.000 0.822 391 A HN 0.337 nan 8.150 nan 0.000 0.444 392 L N -1.354 119.655 121.223 -0.356 0.000 2.046 392 L HA -0.140 4.200 4.340 0.000 0.000 0.208 392 L C 2.749 179.405 176.870 -0.357 0.000 1.077 392 L CA 1.668 56.184 54.840 -0.541 0.000 0.747 392 L CB -0.463 40.819 42.059 -1.294 0.000 0.896 392 L HN 0.420 nan 8.230 nan 0.000 0.432 393 R N -0.101 120.231 120.500 -0.281 0.000 2.241 393 R HA -0.147 4.193 4.340 0.000 0.000 0.224 393 R C 1.952 177.908 176.300 -0.572 0.000 1.101 393 R CA 0.900 56.851 56.100 -0.248 0.000 0.995 393 R CB 0.132 30.325 30.300 -0.178 0.000 0.870 393 R HN 0.384 nan 8.270 nan 0.000 0.463 394 E N 0.395 120.441 120.200 -0.257 0.000 2.057 394 E HA -0.077 4.273 4.350 0.000 0.000 0.190 394 E C 1.734 178.352 176.600 0.029 0.000 0.969 394 E CA 0.801 57.172 56.400 -0.048 0.000 0.812 394 E CB 0.035 29.747 29.700 0.020 0.000 0.777 394 E HN 0.302 nan 8.360 nan 0.000 0.455 395 K N 0.753 121.142 120.400 -0.018 0.000 2.074 395 K HA -0.108 4.212 4.320 0.000 0.000 0.209 395 K C 2.195 178.843 176.600 0.081 0.000 1.048 395 K CA 1.361 57.665 56.287 0.028 0.000 0.926 395 K CB -0.217 32.285 32.500 0.003 0.000 0.713 395 K HN -0.057 nan 8.250 nan 0.000 0.444 396 V N 0.645 120.607 119.914 0.080 0.000 2.490 396 V HA -0.230 3.890 4.120 0.000 0.000 0.250 396 V C 1.937 178.173 176.094 0.236 0.000 1.061 396 V CA 1.507 63.894 62.300 0.144 0.000 1.064 396 V CB -0.638 31.289 31.823 0.173 0.000 0.670 396 V HN 0.220 nan 8.190 nan 0.000 0.461 397 Y N 0.697 121.111 120.300 0.190 0.000 2.200 397 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 397 Y C 2.494 178.457 175.900 0.105 0.000 1.137 397 Y CA 0.675 58.939 58.100 0.273 0.000 1.163 397 Y CB -1.241 37.384 38.460 0.274 0.000 0.988 397 Y HN 0.210 nan 8.280 nan 0.000 0.518 398 A N -0.508 122.435 122.820 0.204 0.000 1.841 398 A HA -0.159 4.161 4.320 0.000 0.000 0.214 398 A C 2.507 180.106 177.584 0.025 0.000 1.195 398 A CA 1.985 54.052 52.037 0.049 0.000 0.611 398 A CB -1.153 17.881 19.000 0.057 0.000 0.835 398 A HN 0.361 nan 8.150 nan 0.000 0.443 399 S N -0.303 115.444 115.700 0.078 0.000 2.392 399 S HA -0.205 4.265 4.470 0.000 0.000 0.232 399 S C 1.819 176.493 174.600 0.123 0.000 1.041 399 S CA 1.687 59.943 58.200 0.092 0.000 1.026 399 S CB -0.477 62.782 63.200 0.098 0.000 0.845 399 S HN 0.472 nan 8.310 nan 0.000 0.465 400 L N 1.659 122.967 121.223 0.140 0.000 2.156 400 L HA 0.087 4.427 4.340 0.000 0.000 0.208 400 L C 2.100 179.019 176.870 0.082 0.000 1.095 400 L CA 1.745 56.705 54.840 0.199 0.000 0.770 400 L CB -0.585 41.694 42.059 0.368 0.000 0.914 400 L HN 0.319 nan 8.230 nan 0.000 0.439 401 E N -1.050 118.964 120.200 -0.311 0.000 2.299 401 E HA -0.047 4.303 4.350 0.000 0.000 0.193 401 E C 2.022 178.528 176.600 -0.158 0.000 0.998 401 E CA 0.669 56.713 56.400 -0.594 0.000 0.851 401 E CB 0.072 29.104 29.700 -1.114 0.000 0.795 401 E HN 0.567 nan 8.360 nan 0.000 0.492 402 A N 0.755 123.549 122.820 -0.044 0.000 1.832 402 A HA -0.210 4.110 4.320 0.000 0.000 0.214 402 A C 2.040 179.701 177.584 0.129 0.000 1.200 402 A CA 1.472 53.529 52.037 0.032 0.000 0.610 402 A CB -1.157 17.870 19.000 0.046 0.000 0.842 402 A HN 0.551 nan 8.150 nan 0.000 0.444 403 Y N 0.350 120.695 120.300 0.075 0.000 2.151 403 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 403 Y C 2.436 178.458 175.900 0.203 0.000 1.166 403 Y CA 1.565 59.761 58.100 0.160 0.000 1.163 403 Y CB -0.786 37.766 38.460 0.154 0.000 0.974 403 Y HN 0.361 nan 8.280 nan 0.000 0.511 404 C N 0.932 120.470 119.300 0.397 0.000 2.449 404 C HA -0.057 4.403 4.460 0.000 0.000 0.283 404 C C 2.284 177.391 174.990 0.195 0.000 1.453 404 C CA 0.798 60.020 59.018 0.340 0.000 1.779 404 C CB -0.881 27.047 27.740 0.312 0.000 1.779 404 C HN 0.445 nan 8.230 nan 0.000 0.546 405 K N -0.539 119.928 120.400 0.112 0.000 2.348 405 K HA 0.056 4.376 4.320 0.000 0.000 0.194 405 K C 1.491 178.115 176.600 0.040 0.000 1.052 405 K CA 0.550 56.876 56.287 0.066 0.000 1.004 405 K CB -0.291 32.230 32.500 0.036 0.000 0.873 405 K HN 0.611 nan 8.250 nan 0.000 0.523 406 H N 1.752 120.778 119.070 -0.073 0.000 2.276 406 H HA 0.026 4.582 4.556 -0.000 0.000 0.307 406 H C 2.060 177.261 175.328 -0.212 0.000 1.061 406 H CA 1.992 57.957 56.048 -0.137 0.000 1.336 406 H CB 0.236 29.896 29.762 -0.170 0.000 1.396 406 H HN -0.124 nan 8.280 nan 0.000 0.503 407 K N -0.520 119.459 120.400 -0.701 0.000 2.062 407 K HA -0.029 4.291 4.320 0.000 0.000 0.205 407 K C -0.162 175.971 176.600 -0.779 0.000 1.051 407 K CA 1.120 56.870 56.287 -0.895 0.000 0.941 407 K CB 0.040 31.972 32.500 -0.946 0.000 0.719 407 K HN 0.418 nan 8.250 nan 0.000 0.440 408 Y N 0.315 120.509 120.300 -0.177 0.000 2.747 408 Y HA 0.273 4.823 4.550 0.000 0.000 0.362 408 Y C -1.982 173.891 175.900 -0.044 0.000 1.026 408 Y CA -2.101 55.956 58.100 -0.072 0.000 1.135 408 Y CB 1.314 39.775 38.460 0.002 0.000 1.175 408 Y HN 0.124 nan 8.280 nan 0.000 0.643 409 P HA -0.138 nan 4.420 nan 0.000 0.221 409 P C 1.072 178.388 177.300 0.026 0.000 1.155 409 P CA 1.261 64.366 63.100 0.009 0.000 0.812 409 P CB 0.552 32.228 31.700 -0.040 0.000 0.801 410 E N 1.598 121.812 120.200 0.024 0.000 2.268 410 E HA -0.159 4.191 4.350 0.000 0.000 0.195 410 E C 0.767 177.395 176.600 0.046 0.000 0.995 410 E CA 0.711 57.128 56.400 0.028 0.000 0.836 410 E CB -0.782 28.930 29.700 0.020 0.000 0.763 410 E HN 0.508 nan 8.360 nan 0.000 0.491 411 Q N 0.838 120.683 119.800 0.075 0.000 2.347 411 Q HA 0.386 4.726 4.340 0.000 0.000 0.262 411 Q C -2.382 173.662 176.000 0.072 0.000 0.980 411 Q CA -2.221 53.625 55.803 0.071 0.000 0.867 411 Q CB 1.832 30.620 28.738 0.083 0.000 1.242 411 Q HN -0.226 nan 8.270 nan 0.000 0.453 412 P HA -0.127 nan 4.420 nan 0.000 0.202 412 P C 1.026 178.367 177.300 0.068 0.000 1.189 412 P CA 1.225 64.358 63.100 0.054 0.000 0.921 412 P CB -0.147 31.576 31.700 0.038 0.000 0.756 413 G N -0.523 108.308 108.800 0.053 0.000 3.262 413 G HA2 -0.140 3.820 3.960 0.000 0.000 0.222 413 G HA3 -0.140 3.820 3.960 0.000 0.000 0.222 413 G C 1.380 176.314 174.900 0.055 0.000 1.269 413 G CA -0.147 44.985 45.100 0.053 0.000 1.032 413 G HN 0.146 nan 8.290 nan 0.000 0.502 414 R N -0.660 119.887 120.500 0.079 0.000 2.081 414 R HA -0.125 4.215 4.340 0.000 0.000 0.235 414 R C 1.994 178.359 176.300 0.109 0.000 1.131 414 R CA 1.173 57.313 56.100 0.067 0.000 0.960 414 R CB -0.339 30.003 30.300 0.070 0.000 0.856 414 R HN 0.352 nan 8.270 nan 0.000 0.436 415 F N 1.155 121.111 119.950 0.011 0.000 2.069 415 F HA -0.170 4.357 4.527 0.000 0.000 0.298 415 F C 2.125 177.914 175.800 -0.018 0.000 1.113 415 F CA 1.564 59.571 58.000 0.011 0.000 1.214 415 F CB -0.887 38.126 39.000 0.021 0.000 0.978 415 F HN 0.126 nan 8.300 nan 0.000 0.474 416 A N 0.004 122.762 122.820 -0.103 0.000 1.883 416 A HA -0.268 4.052 4.320 0.000 0.000 0.217 416 A C 2.347 179.820 177.584 -0.184 0.000 1.186 416 A CA 2.017 53.926 52.037 -0.212 0.000 0.624 416 A CB -0.965 17.992 19.000 -0.070 0.000 0.822 416 A HN 0.453 nan 8.150 nan 0.000 0.444 417 K N -1.197 119.145 120.400 -0.098 0.000 2.152 417 K HA -0.134 4.186 4.320 0.000 0.000 0.206 417 K C 1.786 178.324 176.600 -0.104 0.000 1.048 417 K CA 1.219 57.458 56.287 -0.081 0.000 0.933 417 K CB -0.245 32.228 32.500 -0.045 0.000 0.721 417 K HN 0.345 nan 8.250 nan 0.000 0.447 418 L N 0.588 121.735 121.223 -0.126 0.000 2.027 418 L HA -0.127 4.213 4.340 0.000 0.000 0.206 418 L C 1.882 178.653 176.870 -0.165 0.000 1.074 418 L CA 1.502 56.266 54.840 -0.126 0.000 0.745 418 L CB -0.235 41.770 42.059 -0.091 0.000 0.898 418 L HN 0.160 nan 8.230 nan 0.000 0.433 419 L N -1.778 119.288 121.223 -0.262 0.000 2.313 419 L HA -0.123 4.217 4.340 0.000 0.000 0.214 419 L C 2.185 178.954 176.870 -0.167 0.000 1.119 419 L CA 0.013 54.707 54.840 -0.242 0.000 0.809 419 L CB -0.388 41.436 42.059 -0.391 0.000 0.933 419 L HN 0.209 nan 8.230 nan 0.000 0.449 420 L N -0.034 121.099 121.223 -0.150 0.000 2.349 420 L HA -0.172 4.168 4.340 0.000 0.000 0.220 420 L C 2.633 179.447 176.870 -0.093 0.000 1.130 420 L CA 1.418 56.192 54.840 -0.109 0.000 0.791 420 L CB -0.496 41.509 42.059 -0.091 0.000 0.918 420 L HN 0.140 nan 8.230 nan 0.000 0.444 421 R N -0.822 119.619 120.500 -0.098 0.000 2.115 421 R HA -0.042 4.298 4.340 0.000 0.000 0.230 421 R C 2.149 178.394 176.300 -0.091 0.000 1.111 421 R CA 0.970 57.015 56.100 -0.092 0.000 0.976 421 R CB -0.837 29.404 30.300 -0.098 0.000 0.870 421 R HN 0.402 nan 8.270 nan 0.000 0.445 422 L N 0.721 121.892 121.223 -0.087 0.000 1.991 422 L HA -0.249 4.091 4.340 0.000 0.000 0.221 422 L C -0.483 176.345 176.870 -0.070 0.000 1.079 422 L CA 2.074 56.869 54.840 -0.074 0.000 0.778 422 L CB -1.906 40.120 42.059 -0.055 0.000 0.893 422 L HN 0.141 nan 8.230 nan 0.000 0.437 423 P HA -0.235 nan 4.420 nan 0.000 0.213 423 P C 1.520 178.783 177.300 -0.062 0.000 1.170 423 P CA 2.090 65.156 63.100 -0.055 0.000 0.902 423 P CB -0.088 31.582 31.700 -0.050 0.000 0.789 424 A N -0.888 121.892 122.820 -0.067 0.000 1.908 424 A HA -0.213 4.107 4.320 0.000 0.000 0.218 424 A C 2.185 179.716 177.584 -0.089 0.000 1.181 424 A CA 1.750 53.745 52.037 -0.071 0.000 0.627 424 A CB -1.729 17.227 19.000 -0.072 0.000 0.818 424 A HN 0.178 nan 8.150 nan 0.000 0.445 425 L N -0.255 120.906 121.223 -0.104 0.000 2.046 425 L HA -0.156 4.184 4.340 0.000 0.000 0.208 425 L C 2.408 179.202 176.870 -0.126 0.000 1.077 425 L CA 2.545 57.306 54.840 -0.133 0.000 0.747 425 L CB -0.610 41.361 42.059 -0.147 0.000 0.896 425 L HN 0.436 nan 8.230 nan 0.000 0.432 426 R N -0.120 120.319 120.500 -0.102 0.000 2.097 426 R HA -0.147 4.193 4.340 0.000 0.000 0.236 426 R C 2.206 178.456 176.300 -0.083 0.000 1.135 426 R CA 2.375 58.421 56.100 -0.091 0.000 0.934 426 R CB -1.243 29.018 30.300 -0.066 0.000 0.846 426 R HN 0.497 nan 8.270 nan 0.000 0.431 427 S N 0.444 116.104 115.700 -0.067 0.000 2.353 427 S HA -0.106 4.364 4.470 0.000 0.000 0.222 427 S C 2.074 176.638 174.600 -0.059 0.000 1.035 427 S CA 1.601 59.769 58.200 -0.053 0.000 1.025 427 S CB -0.410 62.764 63.200 -0.044 0.000 0.902 427 S HN 0.343 nan 8.310 nan 0.000 0.440 428 I N 1.555 122.080 120.570 -0.075 0.000 2.286 428 I HA -0.161 4.009 4.170 0.000 0.000 0.248 428 I C 2.651 178.709 176.117 -0.098 0.000 1.115 428 I CA 1.183 62.435 61.300 -0.081 0.000 1.392 428 I CB -0.843 37.098 38.000 -0.099 0.000 1.065 428 I HN 0.394 nan 8.210 nan 0.000 0.418 429 G N 0.867 109.589 108.800 -0.130 0.000 2.408 429 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 429 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 429 G C 1.705 176.517 174.900 -0.147 0.000 1.150 429 G CA 0.312 45.308 45.100 -0.174 0.000 0.776 429 G HN 0.252 nan 8.290 nan 0.000 0.542 430 L N -0.078 121.086 121.223 -0.098 0.000 2.017 430 L HA -0.023 4.317 4.340 0.000 0.000 0.208 430 L C 2.865 179.725 176.870 -0.017 0.000 1.073 430 L CA 1.061 55.870 54.840 -0.053 0.000 0.745 430 L CB -0.263 41.778 42.059 -0.031 0.000 0.894 430 L HN 0.042 nan 8.230 nan 0.000 0.432 431 K N -0.212 120.182 120.400 -0.009 0.000 2.211 431 K HA -0.092 4.228 4.320 0.000 0.000 0.203 431 K C 1.854 178.510 176.600 0.093 0.000 1.050 431 K CA 1.088 57.404 56.287 0.048 0.000 0.945 431 K CB -0.357 32.166 32.500 0.039 0.000 0.732 431 K HN 0.378 nan 8.250 nan 0.000 0.451 432 C N 0.389 119.682 119.300 -0.012 0.000 2.626 432 C HA 0.189 4.649 4.460 0.000 0.000 0.266 432 C C 2.431 177.370 174.990 -0.086 0.000 1.317 432 C CA -0.211 58.781 59.018 -0.044 0.000 1.716 432 C CB -0.876 26.826 27.740 -0.063 0.000 1.819 432 C HN 0.340 nan 8.230 nan 0.000 0.578 433 L N 0.152 121.306 121.223 -0.116 0.000 2.168 433 L HA -0.008 4.332 4.340 0.000 0.000 0.203 433 L C 2.589 179.320 176.870 -0.232 0.000 1.078 433 L CA 1.123 55.797 54.840 -0.277 0.000 0.780 433 L CB -0.379 41.575 42.059 -0.176 0.000 0.939 433 L HN 0.315 nan 8.230 nan 0.000 0.451 434 E N -0.382 119.848 120.200 0.050 0.000 2.021 434 E HA -0.302 4.048 4.350 0.000 0.000 0.200 434 E C 2.048 178.630 176.600 -0.030 0.000 1.015 434 E CA 2.005 58.483 56.400 0.130 0.000 0.824 434 E CB -0.164 29.553 29.700 0.028 0.000 0.762 434 E HN 0.494 nan 8.360 nan 0.000 0.454 435 H N 0.381 119.315 119.070 -0.225 0.000 2.289 435 H HA -0.153 4.403 4.556 -0.000 0.000 0.296 435 H C 2.181 176.972 175.328 -0.895 0.000 1.091 435 H CA 1.602 57.330 56.048 -0.533 0.000 1.274 435 H CB -0.306 29.209 29.762 -0.412 0.000 1.364 435 H HN 0.093 nan 8.280 nan 0.000 0.490 436 L N -0.754 120.217 121.223 -0.421 0.000 2.079 436 L HA -0.220 4.120 4.340 0.000 0.000 0.210 436 L C 1.918 178.652 176.870 -0.227 0.000 1.081 436 L CA 0.973 55.625 54.840 -0.313 0.000 0.752 436 L CB -0.353 41.582 42.059 -0.205 0.000 0.896 436 L HN 0.231 nan 8.230 nan 0.000 0.433 437 F N -1.049 118.855 119.950 -0.076 0.000 2.146 437 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 437 F C 2.318 178.081 175.800 -0.063 0.000 1.096 437 F CA 1.182 59.160 58.000 -0.036 0.000 1.275 437 F CB -1.005 37.971 39.000 -0.040 0.000 1.008 437 F HN -0.058 nan 8.300 nan 0.000 0.480 438 F N -0.018 119.883 119.950 -0.081 0.000 2.120 438 F HA -0.280 4.247 4.527 -0.000 0.000 0.300 438 F C 2.023 177.843 175.800 0.033 0.000 1.095 438 F CA 1.531 59.464 58.000 -0.112 0.000 1.249 438 F CB -0.516 38.331 39.000 -0.254 0.000 0.995 438 F HN -0.128 nan 8.300 nan 0.000 0.480 439 F N 0.500 120.596 119.950 0.244 0.000 2.407 439 F HA -0.035 4.492 4.527 0.000 0.000 0.299 439 F C 2.317 178.142 175.800 0.042 0.000 1.097 439 F CA 1.058 59.144 58.000 0.143 0.000 1.422 439 F CB -1.223 37.868 39.000 0.152 0.000 1.067 439 F HN 0.020 nan 8.300 nan 0.000 0.539 440 K N 0.675 121.194 120.400 0.199 0.000 2.108 440 K HA 0.045 4.365 4.320 0.000 0.000 0.204 440 K C 1.942 178.581 176.600 0.065 0.000 1.036 440 K CA 0.592 56.959 56.287 0.133 0.000 0.965 440 K CB -0.188 32.404 32.500 0.154 0.000 0.804 440 K HN 0.211 nan 8.250 nan 0.000 0.454 441 L N 0.968 122.218 121.223 0.046 0.000 2.291 441 L HA -0.017 4.323 4.340 0.000 0.000 0.214 441 L C 1.928 178.738 176.870 -0.100 0.000 1.120 441 L CA 0.665 55.504 54.840 -0.001 0.000 0.799 441 L CB -0.094 41.980 42.059 0.025 0.000 0.925 441 L HN 0.260 nan 8.230 nan 0.000 0.446 442 I N -1.396 119.032 120.570 -0.237 0.000 4.716 442 I HA 0.210 4.380 4.170 0.000 0.000 0.240 442 I C 1.377 177.332 176.117 -0.269 0.000 1.006 442 I CA -0.001 61.087 61.300 -0.353 0.000 1.875 442 I CB -0.844 36.698 38.000 -0.763 0.000 1.537 442 I HN -0.012 nan 8.210 nan 0.000 0.461 443 G N 1.761 110.340 108.800 -0.367 0.000 2.464 443 G HA2 -0.070 3.890 3.960 0.000 0.000 0.231 443 G HA3 -0.070 3.890 3.960 0.000 0.000 0.231 443 G C -0.246 174.651 174.900 -0.006 0.000 1.267 443 G CA 0.026 45.082 45.100 -0.074 0.000 0.863 443 G HN 0.391 nan 8.290 nan 0.000 0.559 444 D N 0.911 121.320 120.400 0.016 0.000 2.690 444 D HA 0.058 4.698 4.640 0.000 0.000 0.236 444 D C 0.726 177.044 176.300 0.030 0.000 1.218 444 D CA 0.338 54.349 54.000 0.019 0.000 0.829 444 D CB 0.026 40.832 40.800 0.011 0.000 1.009 444 D HN 0.151 nan 8.370 nan 0.000 0.482 445 T N 3.946 118.529 114.554 0.049 0.000 2.761 445 T HA 0.100 4.450 4.350 0.000 0.000 0.287 445 T C -2.101 172.623 174.700 0.041 0.000 0.931 445 T CA -0.974 61.142 62.100 0.027 0.000 1.164 445 T CB 0.811 69.678 68.868 -0.001 0.000 0.876 445 T HN 0.119 nan 8.240 nan 0.000 0.534 446 P HA 0.129 nan 4.420 nan 0.000 0.260 446 P C -0.504 176.821 177.300 0.042 0.000 1.185 446 P CA 0.155 63.274 63.100 0.031 0.000 0.763 446 P CB 0.450 32.162 31.700 0.020 0.000 0.776 447 I N 3.249 123.851 120.570 0.052 0.000 2.377 447 I HA 0.229 4.399 4.170 0.000 0.000 0.293 447 I C 0.799 176.947 176.117 0.052 0.000 0.987 447 I CA -0.628 60.707 61.300 0.059 0.000 1.185 447 I CB 1.589 39.630 38.000 0.068 0.000 1.341 447 I HN 0.195 nan 8.210 nan 0.000 0.455 448 D N 3.218 123.653 120.400 0.058 0.000 2.329 448 D HA 0.060 4.700 4.640 0.000 0.000 0.246 448 D C 1.352 177.698 176.300 0.078 0.000 1.111 448 D CA 0.103 54.150 54.000 0.078 0.000 0.941 448 D CB 1.761 42.628 40.800 0.112 0.000 1.169 448 D HN 0.678 nan 8.370 nan 0.000 0.441 449 T N -0.510 114.108 114.554 0.107 0.000 2.685 449 T HA -0.283 4.067 4.350 0.000 0.000 0.268 449 T C 1.780 176.553 174.700 0.121 0.000 1.034 449 T CA 1.139 63.305 62.100 0.111 0.000 1.149 449 T CB -0.370 68.578 68.868 0.133 0.000 0.860 449 T HN 0.369 nan 8.240 nan 0.000 0.449 450 F N 1.142 121.065 119.950 -0.045 0.000 2.270 450 F HA 0.339 4.866 4.527 0.000 0.000 0.295 450 F C 1.911 177.535 175.800 -0.293 0.000 1.087 450 F CA -0.177 57.684 58.000 -0.232 0.000 1.365 450 F CB -0.575 38.097 39.000 -0.546 0.000 1.056 450 F HN 0.165 nan 8.300 nan 0.000 0.506 451 L N 0.388 121.467 121.223 -0.239 0.000 1.994 451 L HA -0.180 4.160 4.340 0.000 0.000 0.208 451 L C 2.411 179.083 176.870 -0.330 0.000 1.071 451 L CA 2.213 56.841 54.840 -0.353 0.000 0.745 451 L CB -1.152 40.834 42.059 -0.121 0.000 0.892 451 L HN 0.298 nan 8.230 nan 0.000 0.431 452 M N -0.212 119.295 119.600 -0.155 0.000 2.108 452 M HA -0.277 4.203 4.480 0.000 0.000 0.257 452 M C 2.220 178.446 176.300 -0.123 0.000 1.071 452 M CA 2.229 57.478 55.300 -0.085 0.000 1.093 452 M CB -0.570 32.020 32.600 -0.018 0.000 1.345 452 M HN 0.497 nan 8.290 nan 0.000 0.403 453 E N -0.869 119.217 120.200 -0.190 0.000 2.274 453 E HA -0.167 4.183 4.350 0.000 0.000 0.194 453 E C 1.567 178.002 176.600 -0.276 0.000 0.996 453 E CA 0.986 57.273 56.400 -0.188 0.000 0.840 453 E CB 0.074 29.681 29.700 -0.154 0.000 0.772 453 E HN 0.491 nan 8.360 nan 0.000 0.491 454 M N 0.887 120.190 119.600 -0.496 0.000 2.506 454 M HA 0.056 4.536 4.480 0.000 0.000 0.260 454 M C 0.368 176.583 176.300 -0.143 0.000 1.104 454 M CA 0.396 55.369 55.300 -0.544 0.000 1.112 454 M CB -0.389 31.406 32.600 -1.342 0.000 1.401 454 M HN 0.033 nan 8.290 nan 0.000 0.473 455 L N -1.813 119.377 121.223 -0.053 0.000 2.362 455 L HA 0.653 4.993 4.340 0.000 0.000 0.271 455 L C -0.147 176.854 176.870 0.218 0.000 1.002 455 L CA -0.390 54.553 54.840 0.171 0.000 0.818 455 L CB 1.162 43.316 42.059 0.158 0.000 1.298 455 L HN 0.046 nan 8.230 nan 0.000 0.420 456 E N 1.200 121.598 120.200 0.330 0.000 2.370 456 E HA 0.333 4.683 4.350 0.000 0.000 0.195 456 E C 0.342 177.047 176.600 0.175 0.000 1.001 456 E CA 0.369 56.915 56.400 0.244 0.000 1.531 456 E CB 0.345 30.116 29.700 0.119 0.000 2.982 456 E HN 0.917 nan 8.360 nan 0.000 1.057 457 A N 3.535 126.489 122.820 0.223 0.000 2.320 457 A HA -0.047 4.273 4.320 0.000 0.000 0.309 457 A C -2.127 175.352 177.584 -0.176 0.000 1.019 457 A CA -0.182 51.906 52.037 0.084 0.000 1.241 457 A CB -1.165 17.972 19.000 0.228 0.000 0.775 457 A HN -0.056 nan 8.150 nan 0.000 0.411 458 P HA 0.126 nan 4.420 nan 0.000 0.269 458 P C 0.539 177.765 177.300 -0.123 0.000 1.211 458 P CA 0.814 63.824 63.100 -0.151 0.000 0.781 458 P CB 0.334 31.965 31.700 -0.115 0.000 0.877 459 H N -1.645 117.304 119.070 -0.202 0.000 3.067 459 H HA 0.211 4.767 4.556 -0.000 0.000 0.241 459 H C 1.280 176.547 175.328 -0.102 0.000 0.961 459 H CA -0.125 55.830 56.048 -0.155 0.000 1.123 459 H CB -0.140 29.516 29.762 -0.176 0.000 1.448 459 H HN 0.229 nan 8.280 nan 0.000 0.457 460 Q N 0.529 119.883 119.800 -0.743 0.000 1.922 460 Q HA -0.027 4.313 4.340 0.000 0.000 0.201 460 Q C 2.078 177.928 176.000 -0.250 0.000 0.979 460 Q CA 1.619 57.088 55.803 -0.557 0.000 0.841 460 Q CB -0.071 28.334 28.738 -0.556 0.000 0.903 460 Q HN 0.238 nan 8.270 nan 0.000 0.431 461 M N 0.661 120.147 119.600 -0.189 0.000 2.204 461 M HA -0.204 4.276 4.480 0.000 0.000 0.255 461 M C 0.745 176.994 176.300 -0.085 0.000 1.073 461 M CA 1.549 56.783 55.300 -0.110 0.000 1.084 461 M CB -0.573 31.979 32.600 -0.081 0.000 1.289 461 M HN 0.157 nan 8.290 nan 0.000 0.419 462 T N 0.000 114.506 114.554 -0.079 0.000 3.816 462 T HA 0.000 4.350 4.350 0.000 0.000 0.228 462 T CA 0.000 62.068 62.100 -0.053 0.000 1.349 462 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 462 T HN 0.000 nan 8.240 nan 0.000 0.658