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 1xls_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 AP 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 0.000 175.521 175.510 0.018 0.000 1.280 227 N CA 0.000 53.052 53.050 0.003 0.000 0.885 227 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 228 E N 1.611 121.822 120.200 0.017 0.000 3.187 228 E HA 0.096 4.442 4.350 -0.007 0.000 0.297 228 E C -0.667 175.961 176.600 0.046 0.000 1.515 228 E CA 0.771 57.185 56.400 0.024 0.000 1.641 228 E CB -0.834 28.876 29.700 0.016 0.000 1.314 228 E HN 0.612 nan 8.360 nan 0.000 0.462 229 D N -0.223 120.228 120.400 0.084 0.000 3.177 229 D HA -0.212 4.423 4.640 -0.007 0.000 0.179 229 D C 0.173 176.586 176.300 0.189 0.000 1.613 229 D CA 1.856 55.987 54.000 0.218 0.000 2.105 229 D CB -0.482 40.386 40.800 0.114 0.000 1.351 229 D HN 0.374 nan 8.370 nan 0.000 0.417 230 M N 0.979 120.626 119.600 0.078 0.000 3.136 230 M HA 0.217 4.693 4.480 -0.007 0.000 0.240 230 M C -2.449 173.858 176.300 0.012 0.000 1.138 230 M CA -1.581 53.743 55.300 0.040 0.000 0.866 230 M CB 0.739 33.363 32.600 0.039 0.000 1.340 230 M HN -0.137 nan 8.290 nan 0.000 0.539 231 P HA -0.008 nan 4.420 nan 0.000 0.256 231 P C 1.133 178.425 177.300 -0.014 0.000 1.189 231 P CA 0.206 63.299 63.100 -0.011 0.000 0.808 231 P CB 0.566 32.250 31.700 -0.026 0.000 0.793 232 V N 3.428 123.343 119.914 0.001 0.000 2.794 232 V HA -0.245 3.871 4.120 -0.007 0.000 0.260 232 V C 2.138 178.217 176.094 -0.025 0.000 1.103 232 V CA 1.966 64.257 62.300 -0.015 0.000 1.125 232 V CB -1.184 30.646 31.823 0.012 0.000 0.702 232 V HN 0.435 nan 8.190 nan 0.000 0.494 233 E N -0.158 120.037 120.200 -0.009 0.000 2.152 233 E HA -0.103 4.243 4.350 -0.007 0.000 0.192 233 E C 2.399 178.986 176.600 -0.021 0.000 0.983 233 E CA 0.781 57.176 56.400 -0.007 0.000 0.818 233 E CB -0.198 29.499 29.700 -0.004 0.000 0.758 233 E HN 0.535 nan 8.360 nan 0.000 0.467 234 R N -0.037 120.441 120.500 -0.036 0.000 2.127 234 R HA 0.145 4.481 4.340 -0.007 0.000 0.217 234 R C 2.196 178.459 176.300 -0.061 0.000 1.074 234 R CA 0.557 56.626 56.100 -0.053 0.000 0.991 234 R CB -0.107 30.147 30.300 -0.076 0.000 0.895 234 R HN 0.192 nan 8.270 nan 0.000 0.450 235 I N 1.069 121.606 120.570 -0.054 0.000 2.226 235 I HA -0.268 3.897 4.170 -0.007 0.000 0.245 235 I C 2.353 178.469 176.117 -0.002 0.000 1.100 235 I CA 1.002 62.276 61.300 -0.044 0.000 1.374 235 I CB -0.171 37.815 38.000 -0.022 0.000 1.057 235 I HN 0.206 nan 8.210 nan 0.000 0.413 236 L N 0.586 121.799 121.223 -0.017 0.000 2.275 236 L HA -0.144 4.192 4.340 -0.007 0.000 0.215 236 L C 2.316 179.198 176.870 0.020 0.000 1.119 236 L CA 1.742 56.580 54.840 -0.003 0.000 0.790 236 L CB -0.592 41.454 42.059 -0.021 0.000 0.919 236 L HN 0.283 nan 8.230 nan 0.000 0.443 237 E N 0.243 120.448 120.200 0.008 0.000 2.112 237 E HA -0.050 4.295 4.350 -0.007 0.000 0.190 237 E C 2.196 178.813 176.600 0.029 0.000 0.979 237 E CA 1.150 57.558 56.400 0.013 0.000 0.814 237 E CB -0.087 29.610 29.700 -0.004 0.000 0.762 237 E HN 0.519 nan 8.360 nan 0.000 0.460 238 A N 1.633 124.459 122.820 0.010 0.000 1.933 238 A HA -0.175 4.140 4.320 -0.007 0.000 0.218 238 A C 2.002 179.729 177.584 0.237 0.000 1.175 238 A CA 1.293 53.339 52.037 0.016 0.000 0.628 238 A CB -0.243 18.614 19.000 -0.239 0.000 0.814 238 A HN 0.049 nan 8.150 nan 0.000 0.444 239 E N -0.482 119.861 120.200 0.238 0.000 2.106 239 E HA -0.089 4.256 4.350 -0.007 0.000 0.192 239 E C 1.549 178.209 176.600 0.101 0.000 0.984 239 E CA 0.765 57.286 56.400 0.203 0.000 0.806 239 E CB -0.265 29.494 29.700 0.098 0.000 0.750 239 E HN 0.463 nan 8.360 nan 0.000 0.458 240 L N 0.087 121.355 121.223 0.076 0.000 2.554 240 L HA 0.068 4.403 4.340 -0.007 0.000 0.226 240 L C 1.898 178.801 176.870 0.057 0.000 1.137 240 L CA 0.597 55.469 54.840 0.053 0.000 0.863 240 L CB -0.458 41.625 42.059 0.041 0.000 0.985 240 L HN -0.020 nan 8.230 nan 0.000 0.451 241 A N -0.772 122.093 122.820 0.075 0.000 1.984 241 A HA 0.105 4.421 4.320 -0.007 0.000 0.214 241 A C 1.242 178.872 177.584 0.076 0.000 1.173 241 A CA 1.051 53.129 52.037 0.068 0.000 0.673 241 A CB -0.005 19.035 19.000 0.067 0.000 0.830 241 A HN 0.176 nan 8.150 nan 0.000 0.453 242 V N -2.619 117.353 119.914 0.096 0.000 2.727 242 V HA 0.310 4.425 4.120 -0.007 0.000 0.336 242 V C 0.462 176.583 176.094 0.046 0.000 1.228 242 V CA -0.129 62.220 62.300 0.082 0.000 1.270 242 V CB -0.572 31.323 31.823 0.120 0.000 1.486 242 V HN 0.451 nan 8.190 nan 0.000 0.638 243 E N 1.440 121.663 120.200 0.038 0.000 2.086 243 E HA -0.186 4.159 4.350 -0.007 0.000 0.200 243 E C -0.447 176.160 176.600 0.013 0.000 1.012 243 E CA 2.034 58.446 56.400 0.021 0.000 0.812 243 E CB -1.461 28.256 29.700 0.029 0.000 0.743 243 E HN 0.606 nan 8.360 nan 0.000 0.453 244 P HA -0.239 nan 4.420 nan 0.000 0.213 244 P C 1.098 178.416 177.300 0.030 0.000 1.176 244 P CA 3.438 66.555 63.100 0.028 0.000 0.919 244 P CB 0.025 31.740 31.700 0.024 0.000 0.791 245 K N -4.227 116.190 120.400 0.029 0.000 2.415 245 K HA 0.180 4.496 4.320 -0.007 0.000 0.436 245 K C 0.619 177.236 176.600 0.028 0.000 0.522 245 K CA 1.467 57.772 56.287 0.030 0.000 1.952 245 K CB -1.886 nan 32.500 nan 0.000 0.621 245 K HN 0.703 nan 8.250 nan 0.000 0.324 246 T N -2.072 112.497 114.554 0.025 0.000 2.942 246 T HA 0.811 5.156 4.350 -0.007 0.000 0.327 246 T C 0.501 175.212 174.700 0.019 0.000 1.360 246 T CA 1.893 64.006 62.100 0.023 0.000 1.055 246 T CB 0.677 nan 68.868 nan 0.000 1.261 246 T HN 2.161 nan 8.240 nan 0.000 0.485 247 E N -0.759 119.452 120.200 0.019 0.000 4.372 247 E HA -0.184 4.162 4.350 -0.007 0.000 0.152 247 E C 2.249 178.858 176.600 0.014 0.000 0.960 247 E CA 2.642 59.051 56.400 0.015 0.000 2.654 247 E CB -2.756 nan 29.700 nan 0.000 1.572 247 E HN 2.528 nan 8.360 nan 0.000 0.605 248 T N -1.668 112.895 114.554 0.015 0.000 2.822 248 T HA 0.221 4.567 4.350 -0.007 0.000 0.270 248 T C 2.372 177.083 174.700 0.019 0.000 1.064 248 T CA 4.118 66.227 62.100 0.014 0.000 1.131 248 T CB -0.730 nan 68.868 nan 0.000 0.858 248 T HN 2.167 nan 8.240 nan 0.000 0.483 249 Y N -0.505 119.811 120.300 0.026 0.000 2.607 249 Y HA 0.713 5.259 4.550 -0.007 0.000 0.266 249 Y C 2.214 178.136 175.900 0.037 0.000 1.178 249 Y CA 0.307 58.430 58.100 0.038 0.000 1.226 249 Y CB -0.783 nan 38.460 nan 0.000 1.144 249 Y HN 0.457 nan 8.280 nan 0.000 0.528 250 V N -1.102 118.827 119.914 0.025 0.000 3.471 250 V HA 0.269 4.384 4.120 -0.007 0.000 0.258 250 V C 1.504 177.608 176.094 0.016 0.000 1.192 250 V CA 1.906 64.218 62.300 0.020 0.000 1.116 250 V CB -0.257 nan 31.823 nan 0.000 0.792 250 V HN 0.525 nan 8.190 nan 0.000 0.459 251 E N -0.161 120.048 120.200 0.015 0.000 2.452 251 E HA 0.507 4.853 4.350 -0.007 0.000 0.197 251 E C 1.887 178.495 176.600 0.014 0.000 1.022 251 E CA 1.332 57.738 56.400 0.010 0.000 0.890 251 E CB 0.269 nan 29.700 nan 0.000 0.918 251 E HN 0.993 nan 8.360 nan 0.000 0.496 252 A N -0.059 122.775 122.820 0.023 0.000 1.993 252 A HA 0.322 4.637 4.320 -0.007 0.000 0.207 252 A C 2.107 179.715 177.584 0.040 0.000 1.224 252 A CA 1.315 53.371 52.037 0.032 0.000 0.749 252 A CB -0.222 nan 19.000 nan 0.000 0.884 252 A HN 0.676 nan 8.150 nan 0.000 0.467 253 N N -1.408 117.318 118.700 0.043 0.000 2.279 253 N HA 0.471 5.207 4.740 -0.007 0.000 0.226 253 N C 0.393 175.911 175.510 0.012 0.000 1.126 253 N CA 0.810 53.878 53.050 0.031 0.000 0.846 253 N CB -0.020 nan 38.487 nan 0.000 1.050 253 N HN 0.869 nan 8.380 nan 0.000 0.502 254 M N -1.079 118.528 119.600 0.011 0.000 3.056 254 M HA 0.672 5.148 4.480 -0.007 0.000 0.457 254 M C 0.805 177.107 176.300 0.003 0.000 1.407 254 M CA 0.230 55.533 55.300 0.006 0.000 0.797 254 M CB -0.592 nan 32.600 nan 0.000 1.522 254 M HN 1.752 nan 8.290 nan 0.000 0.531 255 G N -1.258 107.544 108.800 0.003 0.000 2.705 255 G HA2 0.588 4.543 3.960 -0.007 0.000 0.686 255 G HA3 0.588 4.543 3.960 -0.007 0.000 0.686 255 G C -0.528 174.374 174.900 0.002 0.000 1.285 255 G CA -0.099 45.001 45.100 0.001 0.000 0.800 255 G HN 3.062 nan 8.290 nan 0.000 0.611 256 L N -1.333 119.890 121.223 0.001 0.000 2.587 256 L HA 0.956 5.292 4.340 -0.007 0.000 0.311 256 L C 1.409 178.279 176.870 -0.000 0.000 0.698 256 L CA 1.436 56.276 54.840 0.000 0.000 1.165 256 L CB -1.328 nan 42.059 nan 0.000 1.776 256 L HN 3.437 nan 8.230 nan 0.000 0.342 257 N N -2.624 116.076 118.700 -0.001 0.000 2.498 257 N HA 0.524 5.260 4.740 -0.007 0.000 0.275 257 N C -0.737 174.771 175.510 -0.004 0.000 1.306 257 N CA 0.993 54.042 53.050 -0.003 0.000 0.648 257 N CB -2.249 nan 38.487 nan 0.000 0.918 257 N HN 2.749 nan 8.380 nan 0.000 0.520 258 P HA 0.793 nan 4.420 nan 0.000 0.264 258 P C 1.268 178.566 177.300 -0.004 0.000 1.229 258 P CA 2.313 65.411 63.100 -0.004 0.000 0.780 258 P CB -0.513 nan 31.700 nan 0.000 0.808 259 S N 0.177 115.875 115.700 -0.003 0.000 1.312 259 S HA 0.248 4.713 4.470 -0.007 0.000 0.249 259 S C 1.145 175.744 174.600 -0.003 0.000 0.620 259 S CA 1.794 59.992 58.200 -0.003 0.000 1.086 259 S CB -1.944 nan 63.200 nan 0.000 1.152 259 S HN 2.312 nan 8.310 nan 0.000 0.496 260 S N -0.735 114.962 115.700 -0.004 0.000 2.843 260 S HA 0.775 5.241 4.470 -0.007 0.000 0.275 260 S C -1.363 173.233 174.600 -0.006 0.000 0.814 260 S CA 1.080 59.277 58.200 -0.004 0.000 0.912 260 S CB -0.591 nan 63.200 nan 0.000 1.150 260 S HN 2.369 nan 8.310 nan 0.000 0.502 261 P HA 0.918 nan 4.420 nan 0.000 0.296 261 P C -0.544 176.750 177.300 -0.010 0.000 1.847 261 P CA 1.026 64.120 63.100 -0.010 0.000 1.494 261 P CB 0.283 nan 31.700 nan 0.000 1.305 262 N N -0.592 118.101 118.700 -0.012 0.000 2.143 262 N HA 0.467 5.202 4.740 -0.007 0.000 0.222 262 N C 0.598 176.097 175.510 -0.018 0.000 1.264 262 N CA 1.147 54.191 53.050 -0.011 0.000 0.897 262 N CB 0.441 nan 38.487 nan 0.000 1.092 262 N HN 0.874 nan 8.380 nan 0.000 0.516 263 D N 1.373 121.756 120.400 -0.028 0.000 2.352 263 D HA 0.432 5.067 4.640 -0.007 0.000 0.245 263 D C -1.529 174.733 176.300 -0.063 0.000 1.224 263 D CA -1.281 52.693 54.000 -0.044 0.000 0.879 263 D CB 0.154 nan 40.800 nan 0.000 1.057 263 D HN 0.196 nan 8.370 nan 0.000 0.491 264 P HA -0.237 nan 4.420 nan 0.000 0.217 264 P C 1.919 179.159 177.300 -0.099 0.000 1.158 264 P CA 0.967 64.027 63.100 -0.067 0.000 0.887 264 P CB 0.333 31.988 31.700 -0.075 0.000 0.792 265 V N -0.801 119.020 119.914 -0.155 0.000 2.343 265 V HA -0.259 3.856 4.120 -0.007 0.000 0.247 265 V C 2.269 178.230 176.094 -0.222 0.000 1.051 265 V CA 2.670 64.810 62.300 -0.267 0.000 1.036 265 V CB -1.903 29.584 31.823 -0.559 0.000 0.654 265 V HN 0.220 nan 8.190 nan 0.000 0.451 266 T N 0.182 114.634 114.554 -0.169 0.000 2.737 266 T HA -0.147 4.198 4.350 -0.007 0.000 0.265 266 T C 1.864 176.515 174.700 -0.082 0.000 1.038 266 T CA 1.513 63.544 62.100 -0.114 0.000 1.144 266 T CB -0.412 68.409 68.868 -0.078 0.000 0.866 266 T HN 0.412 nan 8.240 nan 0.000 0.434 267 N N 1.419 120.076 118.700 -0.072 0.000 2.069 267 N HA -0.017 4.718 4.740 -0.007 0.000 0.191 267 N C 1.926 177.391 175.510 -0.074 0.000 1.031 267 N CA 1.042 54.059 53.050 -0.057 0.000 0.852 267 N CB -0.468 37.993 38.487 -0.044 0.000 1.018 267 N HN 0.395 nan 8.380 nan 0.000 0.423 268 I N 0.403 120.916 120.570 -0.095 0.000 2.286 268 I HA -0.269 3.896 4.170 -0.007 0.000 0.248 268 I C 2.137 178.199 176.117 -0.092 0.000 1.115 268 I CA 0.766 61.993 61.300 -0.122 0.000 1.392 268 I CB -0.267 37.657 38.000 -0.127 0.000 1.065 268 I HN 0.150 nan 8.210 nan 0.000 0.418 269 C N 0.251 119.503 119.300 -0.080 0.000 2.435 269 C HA -0.123 4.332 4.460 -0.007 0.000 0.279 269 C C 2.821 177.789 174.990 -0.036 0.000 1.321 269 C CA 0.688 59.674 59.018 -0.053 0.000 1.752 269 C CB -0.962 26.740 27.740 -0.063 0.000 1.959 269 C HN 0.518 nan 8.230 nan 0.000 0.500 270 Q N 0.566 120.345 119.800 -0.035 0.000 2.123 270 Q HA -0.070 4.266 4.340 -0.007 0.000 0.199 270 Q C 2.492 178.487 176.000 -0.008 0.000 0.966 270 Q CA 1.550 57.345 55.803 -0.013 0.000 0.845 270 Q CB -0.257 28.472 28.738 -0.015 0.000 0.907 270 Q HN 0.735 nan 8.270 nan 0.000 0.439 271 A N 1.331 124.132 122.820 -0.031 0.000 1.858 271 A HA -0.124 4.191 4.320 -0.007 0.000 0.216 271 A C 2.343 179.917 177.584 -0.017 0.000 1.190 271 A CA 1.587 53.604 52.037 -0.034 0.000 0.617 271 A CB -0.946 18.006 19.000 -0.080 0.000 0.827 271 A HN 0.386 nan 8.150 nan 0.000 0.443 272 A N -0.074 122.730 122.820 -0.026 0.000 1.948 272 A HA -0.258 4.057 4.320 -0.007 0.000 0.220 272 A C 1.821 179.371 177.584 -0.057 0.000 1.177 272 A CA 2.416 54.451 52.037 -0.003 0.000 0.636 272 A CB -0.774 18.253 19.000 0.045 0.000 0.815 272 A HN 0.603 nan 8.150 nan 0.000 0.449 273 D N -0.660 119.718 120.400 -0.036 0.000 2.117 273 D HA -0.174 4.462 4.640 -0.007 0.000 0.198 273 D C 1.953 178.348 176.300 0.158 0.000 0.982 273 D CA 1.665 55.661 54.000 -0.006 0.000 0.828 273 D CB -0.151 40.696 40.800 0.077 0.000 0.967 273 D HN 0.498 nan 8.370 nan 0.000 0.464 274 K N -0.356 120.131 120.400 0.145 0.000 1.991 274 K HA -0.191 4.125 4.320 -0.007 0.000 0.212 274 K C 1.989 178.717 176.600 0.214 0.000 1.049 274 K CA 1.266 57.662 56.287 0.181 0.000 0.932 274 K CB -0.028 32.510 32.500 0.064 0.000 0.717 274 K HN 0.092 nan 8.250 nan 0.000 0.441 275 Q N 0.481 120.334 119.800 0.089 0.000 2.437 275 Q HA -0.089 4.247 4.340 -0.007 0.000 0.210 275 Q C 1.887 177.886 176.000 -0.002 0.000 0.972 275 Q CA 0.464 56.299 55.803 0.054 0.000 0.903 275 Q CB -0.045 28.704 28.738 0.018 0.000 0.967 275 Q HN 0.264 nan 8.270 nan 0.000 0.486 276 L N -0.610 120.538 121.223 -0.126 0.000 2.201 276 L HA -0.075 4.261 4.340 -0.007 0.000 0.212 276 L C 1.578 178.216 176.870 -0.386 0.000 1.105 276 L CA 1.394 55.923 54.840 -0.518 0.000 0.775 276 L CB -0.598 40.746 42.059 -1.192 0.000 0.913 276 L HN 0.079 nan 8.230 nan 0.000 0.440 277 F N -0.827 119.115 119.950 -0.014 0.000 2.118 277 F HA -0.137 4.385 4.527 -0.008 0.000 0.293 277 F C 2.696 178.569 175.800 0.122 0.000 1.102 277 F CA 1.591 59.713 58.000 0.204 0.000 1.247 277 F CB -1.292 37.826 39.000 0.197 0.000 1.017 277 F HN 0.154 nan 8.300 nan 0.000 0.475 278 T N -0.467 114.254 114.554 0.279 0.000 2.803 278 T HA -0.234 4.112 4.350 -0.007 0.000 0.269 278 T C 2.006 176.805 174.700 0.165 0.000 1.052 278 T CA 1.397 63.606 62.100 0.182 0.000 1.136 278 T CB -0.764 68.173 68.868 0.114 0.000 0.864 278 T HN 0.179 nan 8.240 nan 0.000 0.467 279 L N 1.160 122.447 121.223 0.106 0.000 2.083 279 L HA 0.050 4.385 4.340 -0.007 0.000 0.209 279 L C 2.609 179.589 176.870 0.184 0.000 1.083 279 L CA 1.415 56.312 54.840 0.094 0.000 0.752 279 L CB -0.680 41.369 42.059 -0.016 0.000 0.899 279 L HN 0.221 nan 8.230 nan 0.000 0.433 280 V N -0.424 119.591 119.914 0.169 0.000 2.358 280 V HA -0.270 3.846 4.120 -0.007 0.000 0.246 280 V C 2.495 178.699 176.094 0.183 0.000 1.047 280 V CA 1.934 64.350 62.300 0.192 0.000 1.035 280 V CB -0.683 31.276 31.823 0.226 0.000 0.658 280 V HN 0.487 nan 8.190 nan 0.000 0.452 281 E N -1.015 119.300 120.200 0.192 0.000 2.033 281 E HA -0.310 4.036 4.350 -0.007 0.000 0.199 281 E C 1.852 178.533 176.600 0.135 0.000 1.011 281 E CA 2.059 58.553 56.400 0.157 0.000 0.815 281 E CB -0.284 29.511 29.700 0.158 0.000 0.755 281 E HN 0.708 nan 8.360 nan 0.000 0.451 282 W N 1.305 122.592 121.300 -0.022 0.000 2.277 282 W HA -0.361 4.299 4.660 -0.001 0.000 0.330 282 W C 2.508 178.944 176.519 -0.139 0.000 1.263 282 W CA 2.864 60.164 57.345 -0.075 0.000 1.211 282 W CB -0.958 28.441 29.460 -0.101 0.000 1.167 282 W HN 0.104 nan 8.180 nan 0.000 0.459 283 A N 0.415 123.091 122.820 -0.241 0.000 1.929 283 A HA -0.387 3.929 4.320 -0.007 0.000 0.221 283 A C 1.979 179.200 177.584 -0.604 0.000 1.211 283 A CA 2.884 54.386 52.037 -0.891 0.000 0.657 283 A CB -1.174 17.220 19.000 -1.009 0.000 0.827 283 A HN 0.517 nan 8.150 nan 0.000 0.462 284 K N -1.085 119.258 120.400 -0.095 0.000 2.152 284 K HA -0.141 4.174 4.320 -0.007 0.000 0.206 284 K C 2.065 178.660 176.600 -0.008 0.000 1.048 284 K CA 1.511 57.885 56.287 0.145 0.000 0.933 284 K CB -0.162 32.421 32.500 0.138 0.000 0.721 284 K HN 0.481 nan 8.250 nan 0.000 0.447 285 R N 0.196 120.595 120.500 -0.168 0.000 2.275 285 R HA 0.060 4.396 4.340 -0.007 0.000 0.199 285 R C 0.033 176.174 176.300 -0.264 0.000 0.989 285 R CA 0.107 56.099 56.100 -0.180 0.000 1.016 285 R CB 0.013 30.216 30.300 -0.162 0.000 0.918 285 R HN 0.027 nan 8.270 nan 0.000 0.473 286 I N 4.091 124.411 120.570 -0.416 0.000 2.505 286 I HA 0.040 4.206 4.170 -0.007 0.000 0.287 286 I C -1.884 174.172 176.117 -0.102 0.000 1.104 286 I CA -2.945 58.134 61.300 -0.368 0.000 1.387 286 I CB 0.415 38.048 38.000 -0.612 0.000 1.404 286 I HN -0.124 nan 8.210 nan 0.000 0.528 287 P HA -0.139 nan 4.420 nan 0.000 0.259 287 P C 0.003 177.220 177.300 -0.138 0.000 1.163 287 P CA 0.784 63.738 63.100 -0.243 0.000 0.760 287 P CB 0.203 31.701 31.700 -0.337 0.000 0.762 288 H N 0.006 119.117 119.070 0.068 0.000 4.123 288 H HA -0.214 4.335 4.556 -0.012 0.000 0.146 288 H C 1.029 176.449 175.328 0.154 0.000 0.800 288 H CA 1.308 57.393 56.048 0.061 0.000 1.256 288 H CB -2.288 27.460 29.762 -0.024 0.000 0.848 288 H HN 0.435 nan 8.280 nan 0.000 0.462 289 F N 2.243 122.311 119.950 0.196 0.000 2.046 289 F HA -0.175 4.347 4.527 -0.008 0.000 0.297 289 F C 2.377 178.238 175.800 0.102 0.000 1.123 289 F CA 2.367 60.481 58.000 0.191 0.000 1.199 289 F CB -0.424 38.602 39.000 0.043 0.000 0.972 289 F HN 0.087 nan 8.300 nan 0.000 0.474 290 S N -0.045 115.661 115.700 0.010 0.000 2.469 290 S HA -0.175 4.290 4.470 -0.007 0.000 0.238 290 S C 1.586 176.126 174.600 -0.100 0.000 0.998 290 S CA 1.275 59.406 58.200 -0.115 0.000 0.957 290 S CB -0.535 62.676 63.200 0.017 0.000 0.764 290 S HN 0.554 nan 8.310 nan 0.000 0.514 291 E N 0.465 120.647 120.200 -0.030 0.000 2.435 291 E HA 0.098 4.444 4.350 -0.007 0.000 0.195 291 E C 0.055 176.626 176.600 -0.048 0.000 1.029 291 E CA 0.059 56.452 56.400 -0.012 0.000 0.865 291 E CB -0.036 29.697 29.700 0.055 0.000 0.833 291 E HN 0.447 nan 8.360 nan 0.000 0.510 292 L N 1.903 123.067 121.223 -0.099 0.000 2.453 292 L HA 0.183 4.519 4.340 -0.007 0.000 0.261 292 L C -2.087 174.710 176.870 -0.121 0.000 1.179 292 L CA -2.117 52.661 54.840 -0.103 0.000 0.813 292 L CB 0.020 42.002 42.059 -0.128 0.000 1.110 292 L HN -0.242 nan 8.230 nan 0.000 0.466 293 P HA -0.063 nan 4.420 nan 0.000 0.267 293 P C 0.768 178.017 177.300 -0.086 0.000 1.200 293 P CA -0.012 63.050 63.100 -0.064 0.000 0.772 293 P CB 0.564 32.243 31.700 -0.037 0.000 0.855 294 L N 2.068 123.249 121.223 -0.069 0.000 2.043 294 L HA -0.242 4.093 4.340 -0.007 0.000 0.212 294 L C 1.354 178.197 176.870 -0.045 0.000 1.075 294 L CA 1.957 56.757 54.840 -0.067 0.000 0.752 294 L CB -0.382 41.654 42.059 -0.039 0.000 0.891 294 L HN 0.425 nan 8.230 nan 0.000 0.432 295 D N 0.000 120.385 120.400 -0.025 0.000 2.104 295 D HA -0.220 4.416 4.640 -0.007 0.000 0.194 295 D C 1.696 177.999 176.300 0.006 0.000 0.994 295 D CA 1.608 55.606 54.000 -0.003 0.000 0.830 295 D CB -0.233 40.568 40.800 0.002 0.000 0.959 295 D HN 0.399 nan 8.370 nan 0.000 0.452 296 D N 0.692 121.086 120.400 -0.009 0.000 2.104 296 D HA -0.136 4.499 4.640 -0.007 0.000 0.194 296 D C 2.236 178.550 176.300 0.022 0.000 0.994 296 D CA 0.869 54.876 54.000 0.011 0.000 0.830 296 D CB -0.288 40.512 40.800 0.000 0.000 0.959 296 D HN 0.318 nan 8.370 nan 0.000 0.452 297 Q N 0.003 119.752 119.800 -0.084 0.000 2.030 297 Q HA -0.126 4.210 4.340 -0.007 0.000 0.204 297 Q C 2.379 178.478 176.000 0.165 0.000 0.986 297 Q CA 1.128 56.880 55.803 -0.085 0.000 0.843 297 Q CB -0.153 28.352 28.738 -0.389 0.000 0.904 297 Q HN 0.160 nan 8.270 nan 0.000 0.420 298 V N 1.097 121.067 119.914 0.094 0.000 2.287 298 V HA -0.297 3.819 4.120 -0.007 0.000 0.248 298 V C 2.163 178.335 176.094 0.130 0.000 1.053 298 V CA 1.743 64.112 62.300 0.114 0.000 1.027 298 V CB -0.561 31.302 31.823 0.066 0.000 0.646 298 V HN 0.356 nan 8.190 nan 0.000 0.447 299 I N -0.490 120.146 120.570 0.109 0.000 2.099 299 I HA -0.287 3.878 4.170 -0.007 0.000 0.239 299 I C 2.378 178.581 176.117 0.143 0.000 1.066 299 I CA 1.805 63.173 61.300 0.113 0.000 1.324 299 I CB -0.390 37.664 38.000 0.090 0.000 1.037 299 I HN 0.251 nan 8.210 nan 0.000 0.401 300 L N 0.107 121.431 121.223 0.169 0.000 2.042 300 L HA -0.251 4.085 4.340 -0.007 0.000 0.210 300 L C 2.536 179.508 176.870 0.171 0.000 1.076 300 L CA 1.381 56.328 54.840 0.178 0.000 0.749 300 L CB -0.583 41.622 42.059 0.242 0.000 0.893 300 L HN 0.314 nan 8.230 nan 0.000 0.432 301 L N -0.977 120.376 121.223 0.218 0.000 2.141 301 L HA -0.147 4.189 4.340 -0.007 0.000 0.209 301 L C 2.919 179.936 176.870 0.244 0.000 1.094 301 L CA 0.831 55.792 54.840 0.202 0.000 0.763 301 L CB -0.430 41.763 42.059 0.222 0.000 0.908 301 L HN 0.248 nan 8.230 nan 0.000 0.437 302 R N -0.035 120.602 120.500 0.228 0.000 2.075 302 R HA -0.116 4.219 4.340 -0.007 0.000 0.232 302 R C 2.313 178.816 176.300 0.337 0.000 1.126 302 R CA 1.393 57.660 56.100 0.278 0.000 0.963 302 R CB -0.319 30.094 30.300 0.189 0.000 0.858 302 R HN 0.328 nan 8.270 nan 0.000 0.435 303 A N -0.073 122.869 122.820 0.203 0.000 1.851 303 A HA -0.113 4.202 4.320 -0.007 0.000 0.216 303 A C 1.936 179.552 177.584 0.054 0.000 1.195 303 A CA 1.993 54.106 52.037 0.127 0.000 0.622 303 A CB -0.768 18.291 19.000 0.097 0.000 0.831 303 A HN 0.468 nan 8.150 nan 0.000 0.444 304 G N -1.483 107.344 108.800 0.044 0.000 3.575 304 G HA2 0.202 4.157 3.960 -0.007 0.000 0.273 304 G HA3 0.202 4.157 3.960 -0.007 0.000 0.273 304 G C 1.035 175.871 174.900 -0.106 0.000 1.053 304 G CA 0.408 45.467 45.100 -0.069 0.000 0.803 304 G HN 0.753 nan 8.290 nan 0.000 0.528 305 W N 2.164 123.429 121.300 -0.058 0.000 2.321 305 W HA -0.261 4.394 4.660 -0.009 0.000 0.306 305 W C 1.406 177.858 176.519 -0.112 0.000 1.217 305 W CA 1.168 58.452 57.345 -0.101 0.000 1.257 305 W CB -0.896 28.495 29.460 -0.115 0.000 1.145 305 W HN 0.478 nan 8.180 nan 0.000 0.509 306 N N 0.590 118.535 118.700 -1.259 0.000 2.270 306 N HA -0.195 4.541 4.740 -0.007 0.000 0.181 306 N C 1.641 176.848 175.510 -0.505 0.000 1.016 306 N CA 1.553 53.926 53.050 -1.128 0.000 0.870 306 N CB -0.763 36.833 38.487 -1.485 0.000 0.979 306 N HN 0.278 nan 8.380 nan 0.000 0.431 307 E N 0.801 120.756 120.200 -0.409 0.000 2.046 307 E HA -0.071 4.275 4.350 -0.007 0.000 0.190 307 E C 2.092 178.529 176.600 -0.271 0.000 0.982 307 E CA 0.876 57.102 56.400 -0.289 0.000 0.800 307 E CB -0.086 29.479 29.700 -0.224 0.000 0.756 307 E HN 0.398 nan 8.360 nan 0.000 0.449 308 L N 0.495 121.567 121.223 -0.251 0.000 2.012 308 L HA -0.236 4.099 4.340 -0.007 0.000 0.210 308 L C 2.523 179.219 176.870 -0.290 0.000 1.073 308 L CA 0.752 55.416 54.840 -0.292 0.000 0.748 308 L CB -0.447 41.446 42.059 -0.276 0.000 0.891 308 L HN 0.148 nan 8.230 nan 0.000 0.431 309 L N -0.282 120.834 121.223 -0.178 0.000 2.017 309 L HA -0.207 4.128 4.340 -0.007 0.000 0.208 309 L C 2.354 179.166 176.870 -0.095 0.000 1.073 309 L CA 1.740 56.536 54.840 -0.073 0.000 0.745 309 L CB -0.402 41.714 42.059 0.095 0.000 0.894 309 L HN 0.101 nan 8.230 nan 0.000 0.432 310 I N -1.102 119.341 120.570 -0.213 0.000 2.127 310 I HA -0.353 3.813 4.170 -0.007 0.000 0.241 310 I C 2.569 178.217 176.117 -0.782 0.000 1.075 310 I CA 1.326 62.289 61.300 -0.562 0.000 1.334 310 I CB -0.612 37.145 38.000 -0.405 0.000 1.040 310 I HN 0.265 nan 8.210 nan 0.000 0.405 311 A N -0.188 122.350 122.820 -0.471 0.000 1.948 311 A HA -0.241 4.074 4.320 -0.007 0.000 0.220 311 A C 2.470 179.846 177.584 -0.348 0.000 1.177 311 A CA 2.429 54.235 52.037 -0.385 0.000 0.636 311 A CB -0.721 18.104 19.000 -0.292 0.000 0.815 311 A HN 0.411 nan 8.150 nan 0.000 0.449 312 S N -0.817 114.685 115.700 -0.331 0.000 2.345 312 S HA -0.059 4.407 4.470 -0.007 0.000 0.219 312 S C 1.647 176.183 174.600 -0.106 0.000 1.031 312 S CA 1.448 59.510 58.200 -0.230 0.000 0.984 312 S CB -0.509 62.545 63.200 -0.242 0.000 0.874 312 S HN 0.867 nan 8.310 nan 0.000 0.451 313 F N 3.020 122.897 119.950 -0.121 0.000 2.293 313 F HA 0.020 4.543 4.527 -0.007 0.000 0.300 313 F C 2.115 177.849 175.800 -0.111 0.000 1.086 313 F CA 1.057 58.992 58.000 -0.108 0.000 1.375 313 F CB -1.304 37.628 39.000 -0.114 0.000 1.045 313 F HN 0.201 nan 8.300 nan 0.000 0.516 314 S N -0.880 114.504 115.700 -0.526 0.000 2.406 314 S HA -0.223 4.243 4.470 -0.007 0.000 0.228 314 S C 2.081 176.596 174.600 -0.142 0.000 1.020 314 S CA 1.131 59.105 58.200 -0.376 0.000 0.965 314 S CB -1.226 61.633 63.200 -0.567 0.000 0.798 314 S HN 0.679 nan 8.310 nan 0.000 0.488 315 H N 1.929 120.883 119.070 -0.193 0.000 2.502 315 H HA 0.191 4.743 4.556 -0.006 0.000 0.283 315 H C 2.243 177.528 175.328 -0.072 0.000 1.015 315 H CA 1.105 57.079 56.048 -0.123 0.000 1.298 315 H CB -0.131 29.555 29.762 -0.126 0.000 1.411 315 H HN 0.472 nan 8.280 nan 0.000 0.556 316 R N 0.058 120.612 120.500 0.090 0.000 2.193 316 R HA 0.006 4.341 4.340 -0.007 0.000 0.213 316 R C 1.277 177.573 176.300 -0.007 0.000 1.055 316 R CA 0.973 57.111 56.100 0.064 0.000 0.995 316 R CB 0.218 30.555 30.300 0.061 0.000 0.893 316 R HN 0.055 nan 8.270 nan 0.000 0.459 317 S N 0.670 116.355 115.700 -0.025 0.000 2.593 317 S HA 0.113 4.579 4.470 -0.007 0.000 0.217 317 S C 1.530 176.082 174.600 -0.080 0.000 0.966 317 S CA 0.000 58.167 58.200 -0.056 0.000 0.914 317 S CB 0.017 63.197 63.200 -0.032 0.000 0.776 317 S HN 0.297 nan 8.310 nan 0.000 0.523 318 I N 1.811 122.307 120.570 -0.123 0.000 2.300 318 I HA -0.306 3.859 4.170 -0.007 0.000 0.252 318 I C 2.592 178.664 176.117 -0.074 0.000 1.119 318 I CA 1.248 62.465 61.300 -0.138 0.000 1.384 318 I CB -0.483 37.379 38.000 -0.231 0.000 1.062 318 I HN 0.315 nan 8.210 nan 0.000 0.426 319 A N 0.406 123.198 122.820 -0.047 0.000 1.854 319 A HA -0.032 4.283 4.320 -0.007 0.000 0.214 319 A C 1.525 179.123 177.584 0.023 0.000 1.192 319 A CA 0.638 52.672 52.037 -0.005 0.000 0.611 319 A CB -0.785 18.224 19.000 0.015 0.000 0.832 319 A HN 0.158 nan 8.150 nan 0.000 0.442 320 V N 0.256 120.185 119.914 0.025 0.000 3.178 320 V HA 0.117 4.233 4.120 -0.007 0.000 0.306 320 V C 1.257 177.386 176.094 0.058 0.000 1.107 320 V CA 0.765 63.106 62.300 0.069 0.000 1.195 320 V CB 0.890 32.721 31.823 0.012 0.000 0.993 320 V HN 0.706 nan 8.190 nan 0.000 0.493 321 K N 2.693 123.161 120.400 0.113 0.000 2.401 321 K HA 0.053 4.369 4.320 -0.007 0.000 0.176 321 K C 0.405 177.065 176.600 0.100 0.000 1.109 321 K CA 1.359 57.714 56.287 0.114 0.000 1.146 321 K CB -0.269 32.332 32.500 0.168 0.000 1.600 321 K HN 0.809 nan 8.250 nan 0.000 0.474 322 D N 0.884 121.388 120.400 0.174 0.000 2.551 322 D HA 0.283 4.918 4.640 -0.007 0.000 0.223 322 D C -0.019 176.358 176.300 0.128 0.000 1.144 322 D CA 0.390 54.494 54.000 0.174 0.000 1.025 322 D CB 0.067 40.993 40.800 0.211 0.000 1.085 322 D HN 0.535 nan 8.370 nan 0.000 0.506 323 G N 0.226 109.043 108.800 0.029 0.000 2.325 323 G HA2 0.409 4.364 3.960 -0.007 0.000 0.295 323 G HA3 0.409 4.364 3.960 -0.007 0.000 0.295 323 G C -1.337 173.518 174.900 -0.075 0.000 1.274 323 G CA -0.844 44.250 45.100 -0.009 0.000 0.857 323 G HN 0.277 nan 8.290 nan 0.000 0.499 324 I N -2.257 118.262 120.570 -0.086 0.000 2.934 324 I HA 0.835 5.000 4.170 -0.007 0.000 0.306 324 I C -1.154 174.804 176.117 -0.266 0.000 1.110 324 I CA -1.328 59.892 61.300 -0.132 0.000 1.019 324 I CB 2.545 40.474 38.000 -0.118 0.000 1.227 324 I HN 0.569 nan 8.210 nan 0.000 0.434 325 L N 5.633 126.699 121.223 -0.262 0.000 2.277 325 L HA 0.512 4.848 4.340 -0.007 0.000 0.284 325 L C -0.659 176.090 176.870 -0.202 0.000 1.028 325 L CA -0.750 53.866 54.840 -0.373 0.000 0.835 325 L CB 1.089 42.945 42.059 -0.339 0.000 1.215 325 L HN 0.618 nan 8.230 nan 0.000 0.425 326 L N 4.213 125.318 121.223 -0.197 0.000 2.426 326 L HA 0.191 4.527 4.340 -0.007 0.000 0.271 326 L C 1.622 178.447 176.870 -0.077 0.000 1.169 326 L CA -0.171 54.575 54.840 -0.157 0.000 0.836 326 L CB 1.041 43.011 42.059 -0.147 0.000 1.112 326 L HN 0.740 nan 8.230 nan 0.000 0.465 327 A N 1.483 124.272 122.820 -0.051 0.000 2.245 327 A HA -0.151 4.164 4.320 -0.007 0.000 0.217 327 A C 1.899 179.478 177.584 -0.008 0.000 1.171 327 A CA 1.857 53.884 52.037 -0.016 0.000 0.688 327 A CB -0.864 18.135 19.000 -0.002 0.000 0.781 327 A HN 0.935 nan 8.150 nan 0.000 0.479 328 T N -5.630 108.914 114.554 -0.016 0.000 3.065 328 T HA 0.419 4.765 4.350 -0.007 0.000 0.252 328 T C 1.453 176.160 174.700 0.013 0.000 1.099 328 T CA 1.067 63.165 62.100 -0.003 0.000 1.063 328 T CB 0.353 69.215 68.868 -0.009 0.000 0.948 328 T HN 1.548 nan 8.240 nan 0.000 0.506 329 G N 1.147 109.959 108.800 0.019 0.000 2.238 329 G HA2 -0.153 3.802 3.960 -0.007 0.000 0.217 329 G HA3 -0.153 3.802 3.960 -0.007 0.000 0.217 329 G C -0.059 174.915 174.900 0.123 0.000 0.996 329 G CA -0.161 44.975 45.100 0.060 0.000 0.632 329 G HN 0.590 nan 8.290 nan 0.000 0.503 330 L N 1.015 122.289 121.223 0.087 0.000 2.436 330 L HA 0.660 4.996 4.340 -0.007 0.000 0.265 330 L C 0.890 177.867 176.870 0.179 0.000 1.168 330 L CA -0.802 54.120 54.840 0.137 0.000 0.815 330 L CB 0.512 42.607 42.059 0.060 0.000 1.109 330 L HN 0.155 nan 8.230 nan 0.000 0.462 331 H N -0.042 119.043 119.070 0.025 0.000 2.615 331 H HA 0.728 5.280 4.556 -0.007 0.000 0.346 331 H C -0.903 174.446 175.328 0.035 0.000 1.200 331 H CA -0.626 55.434 56.048 0.021 0.000 1.264 331 H CB 1.996 31.812 29.762 0.089 0.000 1.699 331 H HN 0.174 nan 8.280 nan 0.000 0.567 332 V N 1.766 121.730 119.914 0.083 0.000 2.655 332 V HA 0.217 4.333 4.120 -0.007 0.000 0.301 332 V C -0.919 175.191 176.094 0.026 0.000 1.082 332 V CA -0.798 61.558 62.300 0.094 0.000 0.899 332 V CB 1.295 33.181 31.823 0.104 0.000 1.014 332 V HN 0.780 nan 8.190 nan 0.000 0.429 333 H N 1.661 120.752 119.070 0.036 0.000 2.595 333 H HA 0.599 5.151 4.556 -0.007 0.000 0.346 333 H C 1.022 176.255 175.328 -0.158 0.000 1.181 333 H CA -0.519 55.554 56.048 0.042 0.000 1.242 333 H CB 1.192 30.980 29.762 0.043 0.000 1.652 333 H HN 0.601 nan 8.280 nan 0.000 0.548 334 R N 1.324 121.890 120.500 0.109 0.000 2.196 334 R HA -0.319 4.017 4.340 -0.007 0.000 0.244 334 R C 1.481 177.741 176.300 -0.066 0.000 1.121 334 R CA 2.749 58.868 56.100 0.031 0.000 0.930 334 R CB -0.592 29.766 30.300 0.097 0.000 0.890 334 R HN 0.944 nan 8.270 nan 0.000 0.435 335 N N -1.059 117.596 118.700 -0.074 0.000 2.104 335 N HA -0.151 4.585 4.740 -0.007 0.000 0.190 335 N C 1.582 177.068 175.510 -0.039 0.000 1.024 335 N CA 1.452 54.447 53.050 -0.091 0.000 0.853 335 N CB -0.327 38.113 38.487 -0.078 0.000 1.008 335 N HN 0.102 nan 8.380 nan 0.000 0.424 336 S N 0.838 116.496 115.700 -0.069 0.000 2.374 336 S HA -0.160 4.306 4.470 -0.007 0.000 0.227 336 S C 2.267 176.788 174.600 -0.133 0.000 1.037 336 S CA 1.226 59.378 58.200 -0.080 0.000 1.024 336 S CB -0.503 62.656 63.200 -0.067 0.000 0.861 336 S HN 0.630 nan 8.310 nan 0.000 0.456 337 A N 1.183 123.821 122.820 -0.303 0.000 1.898 337 A HA -0.118 4.198 4.320 -0.007 0.000 0.216 337 A C 1.806 179.331 177.584 -0.097 0.000 1.181 337 A CA 1.666 53.498 52.037 -0.343 0.000 0.620 337 A CB -0.871 17.591 19.000 -0.897 0.000 0.819 337 A HN 0.511 nan 8.150 nan 0.000 0.442 338 H N 0.113 119.099 119.070 -0.140 0.000 2.290 338 H HA -0.060 4.491 4.556 -0.007 0.000 0.298 338 H C 2.517 177.833 175.328 -0.019 0.000 1.087 338 H CA 1.943 57.965 56.048 -0.045 0.000 1.291 338 H CB -0.280 29.461 29.762 -0.034 0.000 1.369 338 H HN 0.449 nan 8.280 nan 0.000 0.492 339 S N -0.200 115.561 115.700 0.102 0.000 2.440 339 S HA -0.120 4.345 4.470 -0.007 0.000 0.238 339 S C 2.124 176.751 174.600 0.045 0.000 1.010 339 S CA 0.805 59.038 58.200 0.056 0.000 0.972 339 S CB -0.192 63.025 63.200 0.027 0.000 0.774 339 S HN 0.569 nan 8.310 nan 0.000 0.501 340 A N 0.266 123.106 122.820 0.033 0.000 2.251 340 A HA 0.516 4.832 4.320 -0.007 0.000 0.209 340 A C 1.673 179.327 177.584 0.117 0.000 1.187 340 A CA 0.679 52.748 52.037 0.053 0.000 0.823 340 A CB -0.657 18.347 19.000 0.006 0.000 0.846 340 A HN 0.837 nan 8.150 nan 0.000 0.486 341 G N -1.112 107.734 108.800 0.078 0.000 2.148 341 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.254 341 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.254 341 G C 0.703 175.669 174.900 0.110 0.000 0.981 341 G CA 0.867 46.011 45.100 0.074 0.000 0.670 341 G HN 1.639 nan 8.290 nan 0.000 0.528 342 V N -1.900 118.079 119.914 0.110 0.000 3.006 342 V HA 0.727 4.843 4.120 -0.007 0.000 0.357 342 V C 1.342 177.456 176.094 0.033 0.000 1.377 342 V CA 0.428 62.836 62.300 0.180 0.000 1.198 342 V CB -0.091 31.884 31.823 0.253 0.000 1.216 342 V HN 0.949 nan 8.190 nan 0.000 0.520 343 G N -0.399 108.287 108.800 -0.190 0.000 2.529 343 G HA2 0.463 4.418 3.960 -0.007 0.000 0.277 343 G HA3 0.463 4.418 3.960 -0.007 0.000 0.277 343 G C 1.083 175.881 174.900 -0.169 0.000 1.383 343 G CA 0.589 45.428 45.100 -0.436 0.000 1.050 343 G HN 1.558 nan 8.290 nan 0.000 0.526 344 A N -1.124 121.626 122.820 -0.116 0.000 1.344 344 A HA -0.273 4.043 4.320 -0.007 0.000 0.222 344 A C 2.078 179.682 177.584 0.032 0.000 0.364 344 A CA 2.052 54.087 52.037 -0.004 0.000 1.096 344 A CB -1.666 17.324 19.000 -0.017 0.000 1.468 344 A HN 1.373 nan 8.150 nan 0.000 0.722 345 I N -1.169 119.410 120.570 0.016 0.000 2.617 345 I HA 0.021 4.186 4.170 -0.007 0.000 0.256 345 I C 1.984 178.120 176.117 0.032 0.000 1.167 345 I CA 2.450 63.730 61.300 -0.034 0.000 1.469 345 I CB -0.556 37.318 38.000 -0.210 0.000 1.098 345 I HN 0.605 nan 8.210 nan 0.000 0.436 346 F N 2.007 121.927 119.950 -0.049 0.000 2.234 346 F HA -0.127 4.396 4.527 -0.007 0.000 0.296 346 F C 1.825 177.642 175.800 0.028 0.000 1.089 346 F CA 1.541 59.542 58.000 0.002 0.000 1.343 346 F CB -0.235 38.772 39.000 0.012 0.000 1.040 346 F HN 0.085 nan 8.300 nan 0.000 0.498 347 D N -0.284 120.305 120.400 0.315 0.000 2.183 347 D HA -0.071 4.565 4.640 -0.007 0.000 0.203 347 D C 2.173 178.518 176.300 0.076 0.000 0.969 347 D CA 1.019 55.159 54.000 0.235 0.000 0.842 347 D CB -0.141 40.803 40.800 0.241 0.000 0.957 347 D HN 0.229 nan 8.370 nan 0.000 0.484 348 R N -0.133 120.384 120.500 0.028 0.000 2.193 348 R HA 0.053 4.389 4.340 -0.007 0.000 0.213 348 R C 1.922 178.179 176.300 -0.071 0.000 1.055 348 R CA 0.136 56.225 56.100 -0.018 0.000 0.995 348 R CB 0.086 30.372 30.300 -0.022 0.000 0.893 348 R HN 0.081 nan 8.270 nan 0.000 0.459 349 V N 1.200 121.046 119.914 -0.112 0.000 2.358 349 V HA -0.206 3.910 4.120 -0.007 0.000 0.246 349 V C 2.129 178.114 176.094 -0.183 0.000 1.047 349 V CA 1.543 63.734 62.300 -0.182 0.000 1.035 349 V CB -0.238 31.439 31.823 -0.242 0.000 0.658 349 V HN 0.307 nan 8.190 nan 0.000 0.452 350 L N 0.353 121.476 121.223 -0.168 0.000 2.131 350 L HA -0.143 4.193 4.340 -0.007 0.000 0.210 350 L C 2.580 179.411 176.870 -0.067 0.000 1.092 350 L CA 2.101 56.873 54.840 -0.113 0.000 0.759 350 L CB -0.748 41.290 42.059 -0.035 0.000 0.903 350 L HN 0.607 nan 8.230 nan 0.000 0.435 351 T N -5.069 109.456 114.554 -0.049 0.000 3.023 351 T HA 0.039 4.385 4.350 -0.007 0.000 0.249 351 T C 1.576 176.243 174.700 -0.055 0.000 1.050 351 T CA -0.033 62.044 62.100 -0.038 0.000 1.088 351 T CB 0.158 69.018 68.868 -0.014 0.000 0.946 351 T HN 0.100 nan 8.240 nan 0.000 0.480 352 E N 0.918 121.076 120.200 -0.070 0.000 2.318 352 E HA 0.299 4.645 4.350 -0.007 0.000 0.193 352 E C 1.772 178.311 176.600 -0.101 0.000 0.998 352 E CA 0.358 56.711 56.400 -0.078 0.000 0.859 352 E CB 0.295 29.948 29.700 -0.077 0.000 0.812 352 E HN 0.534 nan 8.360 nan 0.000 0.492 353 L N -0.905 120.242 121.223 -0.125 0.000 2.919 353 L HA 0.098 4.434 4.340 -0.007 0.000 0.169 353 L C 2.213 178.998 176.870 -0.140 0.000 1.228 353 L CA 0.135 54.884 54.840 -0.152 0.000 0.862 353 L CB -0.660 41.266 42.059 -0.222 0.000 1.313 353 L HN -0.151 nan 8.230 nan 0.000 0.526 354 V N 0.044 119.867 119.914 -0.152 0.000 2.214 354 V HA -0.330 3.785 4.120 -0.007 0.000 0.244 354 V C 2.663 178.694 176.094 -0.106 0.000 1.045 354 V CA 2.390 64.609 62.300 -0.135 0.000 0.993 354 V CB -0.812 30.937 31.823 -0.123 0.000 0.633 354 V HN 0.572 nan 8.190 nan 0.000 0.449 355 S N -0.927 114.724 115.700 -0.081 0.000 2.428 355 S HA -0.294 4.171 4.470 -0.007 0.000 0.240 355 S C 2.019 176.582 174.600 -0.062 0.000 1.036 355 S CA 1.872 60.036 58.200 -0.059 0.000 1.009 355 S CB -0.286 62.890 63.200 -0.041 0.000 0.803 355 S HN 0.483 nan 8.310 nan 0.000 0.486 356 K N 0.214 120.571 120.400 -0.072 0.000 2.211 356 K HA 0.218 4.534 4.320 -0.007 0.000 0.201 356 K C 2.085 178.642 176.600 -0.072 0.000 1.052 356 K CA 0.848 57.094 56.287 -0.067 0.000 0.973 356 K CB -0.335 32.124 32.500 -0.068 0.000 0.766 356 K HN 0.529 nan 8.250 nan 0.000 0.466 357 M N -0.049 119.498 119.600 -0.088 0.000 2.254 357 M HA -0.061 4.415 4.480 -0.007 0.000 0.265 357 M C 2.300 178.534 176.300 -0.110 0.000 1.066 357 M CA 1.176 56.420 55.300 -0.093 0.000 1.123 357 M CB -0.244 32.283 32.600 -0.122 0.000 1.388 357 M HN 0.030 nan 8.290 nan 0.000 0.425 358 R N 1.119 121.552 120.500 -0.112 0.000 2.070 358 R HA -0.177 4.159 4.340 -0.007 0.000 0.233 358 R C 1.431 177.694 176.300 -0.062 0.000 1.137 358 R CA 2.334 58.378 56.100 -0.094 0.000 0.945 358 R CB -0.262 29.992 30.300 -0.077 0.000 0.845 358 R HN 0.202 nan 8.270 nan 0.000 0.430 359 D N 0.898 121.266 120.400 -0.054 0.000 2.160 359 D HA -0.247 4.388 4.640 -0.007 0.000 0.189 359 D C 1.805 178.079 176.300 -0.043 0.000 1.003 359 D CA 2.386 56.361 54.000 -0.042 0.000 0.846 359 D CB -0.212 40.564 40.800 -0.040 0.000 0.949 359 D HN 0.518 nan 8.370 nan 0.000 0.446 360 M N -1.018 118.550 119.600 -0.054 0.000 2.494 360 M HA 0.201 4.676 4.480 -0.007 0.000 0.232 360 M C -0.449 175.810 176.300 -0.068 0.000 1.137 360 M CA 0.289 55.548 55.300 -0.068 0.000 1.012 360 M CB 0.092 32.643 32.600 -0.081 0.000 1.567 360 M HN -0.177 nan 8.290 nan 0.000 0.486 361 Q N 2.284 122.058 119.800 -0.043 0.000 2.435 361 Q HA -0.154 4.181 4.340 -0.007 0.000 0.312 361 Q C -0.140 175.877 176.000 0.029 0.000 1.333 361 Q CA 0.935 56.730 55.803 -0.013 0.000 0.883 361 Q CB -1.844 26.908 28.738 0.022 0.000 1.170 361 Q HN 0.890 nan 8.270 nan 0.000 0.443 362 M N -0.373 119.246 119.600 0.031 0.000 2.248 362 M HA 0.251 4.727 4.480 -0.007 0.000 0.345 362 M C 0.119 176.583 176.300 0.274 0.000 1.243 362 M CA 0.237 55.607 55.300 0.116 0.000 1.090 362 M CB 0.443 33.107 32.600 0.106 0.000 1.683 362 M HN 0.165 nan 8.290 nan 0.000 0.450 363 D N 2.597 123.152 120.400 0.258 0.000 2.340 363 D HA 0.265 4.901 4.640 -0.007 0.000 0.251 363 D C 0.077 176.430 176.300 0.089 0.000 1.080 363 D CA -0.815 53.334 54.000 0.248 0.000 0.971 363 D CB 0.860 41.829 40.800 0.281 0.000 1.137 363 D HN 0.704 nan 8.370 nan 0.000 0.475 364 K N -0.436 119.978 120.400 0.024 0.000 2.286 364 K HA -0.141 4.174 4.320 -0.007 0.000 0.203 364 K C 1.477 178.011 176.600 -0.109 0.000 1.045 364 K CA 1.474 57.685 56.287 -0.128 0.000 0.935 364 K CB -0.328 32.145 32.500 -0.045 0.000 0.737 364 K HN 0.478 nan 8.250 nan 0.000 0.460 365 T N 0.786 115.285 114.554 -0.092 0.000 2.851 365 T HA -0.070 4.276 4.350 -0.007 0.000 0.262 365 T C 1.573 176.152 174.700 -0.201 0.000 1.043 365 T CA 0.949 62.926 62.100 -0.203 0.000 1.140 365 T CB -0.018 68.576 68.868 -0.456 0.000 0.872 365 T HN 0.287 nan 8.240 nan 0.000 0.446 366 E N 0.672 120.792 120.200 -0.132 0.000 2.072 366 E HA -0.056 4.290 4.350 -0.007 0.000 0.191 366 E C 2.068 178.640 176.600 -0.045 0.000 0.985 366 E CA 0.581 56.959 56.400 -0.037 0.000 0.801 366 E CB -0.210 29.534 29.700 0.075 0.000 0.750 366 E HN 0.177 nan 8.360 nan 0.000 0.452 367 L N 0.639 121.793 121.223 -0.114 0.000 1.970 367 L HA -0.118 4.218 4.340 -0.007 0.000 0.212 367 L C 2.230 179.024 176.870 -0.126 0.000 1.071 367 L CA 2.430 57.154 54.840 -0.195 0.000 0.751 367 L CB -1.033 40.728 42.059 -0.497 0.000 0.889 367 L HN 0.137 nan 8.230 nan 0.000 0.432 368 G N -1.505 107.248 108.800 -0.079 0.000 2.442 368 G HA2 -0.285 3.670 3.960 -0.007 0.000 0.219 368 G HA3 -0.285 3.670 3.960 -0.007 0.000 0.219 368 G C 1.582 176.555 174.900 0.123 0.000 1.141 368 G CA 1.067 46.218 45.100 0.084 0.000 0.763 368 G HN 0.566 nan 8.290 nan 0.000 0.554 369 C N -0.022 119.304 119.300 0.044 0.000 2.440 369 C HA 0.168 4.623 4.460 -0.007 0.000 0.278 369 C C 2.884 177.924 174.990 0.082 0.000 1.295 369 C CA 0.282 59.343 59.018 0.072 0.000 1.738 369 C CB -0.937 26.839 27.740 0.060 0.000 1.987 369 C HN 0.437 nan 8.230 nan 0.000 0.492 370 L N 0.283 121.530 121.223 0.041 0.000 2.005 370 L HA -0.134 4.202 4.340 -0.007 0.000 0.207 370 L C 2.924 179.796 176.870 0.004 0.000 1.072 370 L CA 1.490 56.342 54.840 0.020 0.000 0.744 370 L CB -0.693 41.350 42.059 -0.027 0.000 0.895 370 L HN 0.320 nan 8.230 nan 0.000 0.433 371 R N 0.006 120.490 120.500 -0.025 0.000 2.105 371 R HA -0.174 4.161 4.340 -0.007 0.000 0.239 371 R C 2.329 178.700 176.300 0.118 0.000 1.135 371 R CA 1.417 57.482 56.100 -0.058 0.000 0.967 371 R CB -0.558 29.573 30.300 -0.281 0.000 0.861 371 R HN 0.378 nan 8.270 nan 0.000 0.442 372 A N 1.394 124.347 122.820 0.222 0.000 1.898 372 A HA -0.117 4.198 4.320 -0.007 0.000 0.216 372 A C 2.186 179.814 177.584 0.073 0.000 1.181 372 A CA 1.040 53.161 52.037 0.140 0.000 0.620 372 A CB -0.415 18.685 19.000 0.166 0.000 0.819 372 A HN 0.155 nan 8.150 nan 0.000 0.442 373 I N -0.403 120.216 120.570 0.083 0.000 2.179 373 I HA -0.236 3.930 4.170 -0.007 0.000 0.242 373 I C 2.385 178.519 176.117 0.028 0.000 1.088 373 I CA 1.315 62.636 61.300 0.034 0.000 1.357 373 I CB -0.430 37.577 38.000 0.012 0.000 1.051 373 I HN 0.156 nan 8.210 nan 0.000 0.409 374 V N 0.923 120.838 119.914 0.002 0.000 2.324 374 V HA -0.302 3.813 4.120 -0.007 0.000 0.250 374 V C 2.424 178.492 176.094 -0.044 0.000 1.060 374 V CA 1.946 64.230 62.300 -0.027 0.000 1.042 374 V CB -0.621 31.160 31.823 -0.071 0.000 0.650 374 V HN 0.391 nan 8.190 nan 0.000 0.450 375 L N -0.700 120.462 121.223 -0.101 0.000 2.056 375 L HA -0.006 4.330 4.340 -0.007 0.000 0.207 375 L C 1.035 177.769 176.870 -0.226 0.000 1.078 375 L CA 1.674 56.383 54.840 -0.218 0.000 0.749 375 L CB -0.547 41.266 42.059 -0.410 0.000 0.901 375 L HN 0.248 nan 8.230 nan 0.000 0.433 376 F N 1.587 121.567 119.950 0.050 0.000 2.567 376 F HA 0.279 4.806 4.527 -0.001 0.000 0.352 376 F C 0.553 176.369 175.800 0.027 0.000 1.229 376 F CA -0.590 57.437 58.000 0.045 0.000 1.228 376 F CB -1.009 37.996 39.000 0.009 0.000 1.568 376 F HN 0.087 nan 8.300 nan 0.000 0.634 377 N N 3.834 122.640 118.700 0.178 0.000 2.511 377 N HA 0.255 4.991 4.740 -0.007 0.000 0.249 377 N C -2.045 173.537 175.510 0.119 0.000 0.971 377 N CA -2.157 50.967 53.050 0.123 0.000 0.938 377 N CB 1.786 40.321 38.487 0.080 0.000 1.131 377 N HN 0.049 nan 8.380 nan 0.000 0.505 378 P HA -0.048 nan 4.420 nan 0.000 0.221 378 P C 0.279 177.622 177.300 0.071 0.000 1.145 378 P CA 1.007 64.159 63.100 0.087 0.000 0.795 378 P CB 0.424 32.168 31.700 0.073 0.000 0.775 379 D N -1.182 119.259 120.400 0.067 0.000 2.363 379 D HA 0.028 4.664 4.640 -0.007 0.000 0.226 379 D C 0.250 176.583 176.300 0.054 0.000 1.020 379 D CA 0.544 54.577 54.000 0.055 0.000 0.892 379 D CB -0.076 40.753 40.800 0.048 0.000 0.900 379 D HN 0.163 nan 8.370 nan 0.000 0.531 380 S N 1.092 116.831 115.700 0.065 0.000 2.560 380 S HA 0.074 4.539 4.470 -0.007 0.000 0.284 380 S C 0.575 175.210 174.600 0.059 0.000 1.327 380 S CA -0.087 58.153 58.200 0.066 0.000 1.055 380 S CB 1.376 64.625 63.200 0.081 0.000 0.868 380 S HN 0.052 nan 8.310 nan 0.000 0.506 381 K N 1.000 121.432 120.400 0.054 0.000 2.185 381 K HA 0.458 4.774 4.320 -0.007 0.000 0.271 381 K C 1.258 177.887 176.600 0.047 0.000 1.013 381 K CA 0.273 56.588 56.287 0.046 0.000 0.943 381 K CB 0.732 33.257 32.500 0.041 0.000 0.998 381 K HN 0.881 nan 8.250 nan 0.000 0.468 382 G N 1.057 109.881 108.800 0.039 0.000 2.217 382 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.246 382 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.246 382 G C -0.101 174.821 174.900 0.036 0.000 0.990 382 G CA -0.461 44.660 45.100 0.036 0.000 0.627 382 G HN 0.403 nan 8.290 nan 0.000 0.522 383 L N 2.195 123.444 121.223 0.043 0.000 2.593 383 L HA 0.312 4.648 4.340 -0.007 0.000 0.287 383 L C 2.186 179.074 176.870 0.030 0.000 1.243 383 L CA 1.368 56.234 54.840 0.043 0.000 0.890 383 L CB 1.054 43.146 42.059 0.054 0.000 1.134 383 L HN 0.624 nan 8.230 nan 0.000 0.502 384 S N 2.677 118.391 115.700 0.023 0.000 2.371 384 S HA -0.044 4.421 4.470 -0.007 0.000 0.224 384 S C 0.872 175.479 174.600 0.011 0.000 1.029 384 S CA 0.731 58.939 58.200 0.013 0.000 0.978 384 S CB -0.091 63.112 63.200 0.004 0.000 0.833 384 S HN 0.711 nan 8.310 nan 0.000 0.466 385 N N 1.292 120.001 118.700 0.015 0.000 2.648 385 N HA 0.395 5.130 4.740 -0.007 0.000 0.261 385 N C -2.774 172.748 175.510 0.020 0.000 1.138 385 N CA -1.755 51.301 53.050 0.010 0.000 0.804 385 N CB 1.863 40.348 38.487 -0.003 0.000 1.237 385 N HN -0.022 nan 8.380 nan 0.000 0.532 386 P HA -0.019 nan 4.420 nan 0.000 0.217 386 P C 1.115 178.430 177.300 0.025 0.000 1.150 386 P CA 1.021 64.142 63.100 0.034 0.000 0.832 386 P CB 0.415 32.134 31.700 0.032 0.000 0.787 387 A N 0.119 122.946 122.820 0.010 0.000 1.883 387 A HA -0.266 4.049 4.320 -0.007 0.000 0.217 387 A C 2.176 179.747 177.584 -0.022 0.000 1.186 387 A CA 1.795 53.831 52.037 -0.002 0.000 0.624 387 A CB -1.255 17.740 19.000 -0.007 0.000 0.822 387 A HN 0.169 nan 8.150 nan 0.000 0.444 388 E N -0.471 119.711 120.200 -0.029 0.000 2.038 388 E HA -0.150 4.196 4.350 -0.007 0.000 0.195 388 E C 2.050 178.603 176.600 -0.077 0.000 1.000 388 E CA 1.481 57.844 56.400 -0.063 0.000 0.803 388 E CB -0.352 29.316 29.700 -0.054 0.000 0.750 388 E HN 0.385 nan 8.360 nan 0.000 0.448 389 V N 1.444 121.351 119.914 -0.011 0.000 2.332 389 V HA -0.289 3.827 4.120 -0.007 0.000 0.248 389 V C 2.378 178.470 176.094 -0.003 0.000 1.055 389 V CA 2.160 64.483 62.300 0.039 0.000 1.038 389 V CB -0.564 31.342 31.823 0.138 0.000 0.651 389 V HN 0.268 nan 8.190 nan 0.000 0.450 390 E N 1.110 121.313 120.200 0.005 0.000 2.023 390 E HA -0.226 4.120 4.350 -0.007 0.000 0.196 390 E C 2.157 178.737 176.600 -0.034 0.000 1.003 390 E CA 2.036 58.443 56.400 0.012 0.000 0.809 390 E CB -0.676 29.038 29.700 0.023 0.000 0.755 390 E HN 0.469 nan 8.360 nan 0.000 0.449 391 A N 0.689 123.470 122.820 -0.065 0.000 1.883 391 A HA -0.181 4.135 4.320 -0.007 0.000 0.217 391 A C 2.448 179.931 177.584 -0.169 0.000 1.186 391 A CA 1.801 53.783 52.037 -0.092 0.000 0.624 391 A CB -0.959 17.981 19.000 -0.101 0.000 0.822 391 A HN 0.375 nan 8.150 nan 0.000 0.444 392 L N -1.133 119.914 121.223 -0.294 0.000 2.012 392 L HA -0.219 4.116 4.340 -0.007 0.000 0.210 392 L C 2.853 179.457 176.870 -0.443 0.000 1.073 392 L CA 1.866 56.401 54.840 -0.509 0.000 0.748 392 L CB -0.558 40.884 42.059 -1.028 0.000 0.891 392 L HN 0.478 nan 8.230 nan 0.000 0.431 393 R N 0.540 120.844 120.500 -0.326 0.000 2.083 393 R HA -0.190 4.145 4.340 -0.007 0.000 0.237 393 R C 2.039 178.130 176.300 -0.349 0.000 1.137 393 R CA 1.668 57.626 56.100 -0.236 0.000 0.951 393 R CB -0.174 30.054 30.300 -0.120 0.000 0.851 393 R HN 0.435 nan 8.270 nan 0.000 0.434 394 E N 0.233 120.360 120.200 -0.122 0.000 2.265 394 E HA -0.180 4.165 4.350 -0.007 0.000 0.196 394 E C 1.906 178.549 176.600 0.071 0.000 0.996 394 E CA 1.032 57.495 56.400 0.106 0.000 0.832 394 E CB 0.094 29.882 29.700 0.147 0.000 0.756 394 E HN 0.413 nan 8.360 nan 0.000 0.491 395 K N 0.319 120.696 120.400 -0.039 0.000 2.062 395 K HA -0.059 4.257 4.320 -0.007 0.000 0.205 395 K C 2.179 178.788 176.600 0.015 0.000 1.051 395 K CA 0.769 57.048 56.287 -0.014 0.000 0.941 395 K CB 0.047 32.515 32.500 -0.054 0.000 0.719 395 K HN -0.040 nan 8.250 nan 0.000 0.440 396 V N 0.886 120.782 119.914 -0.030 0.000 2.407 396 V HA -0.248 3.867 4.120 -0.007 0.000 0.248 396 V C 1.940 178.114 176.094 0.132 0.000 1.055 396 V CA 1.594 63.911 62.300 0.027 0.000 1.049 396 V CB -0.620 31.212 31.823 0.014 0.000 0.662 396 V HN 0.204 nan 8.190 nan 0.000 0.455 397 Y N 0.812 121.202 120.300 0.149 0.000 2.145 397 Y HA -0.182 4.364 4.550 -0.007 0.000 0.286 397 Y C 2.554 178.480 175.900 0.045 0.000 1.145 397 Y CA 0.989 59.217 58.100 0.214 0.000 1.148 397 Y CB -1.348 37.240 38.460 0.213 0.000 0.981 397 Y HN 0.202 nan 8.280 nan 0.000 0.507 398 A N -0.672 122.256 122.820 0.181 0.000 1.858 398 A HA -0.182 4.133 4.320 -0.007 0.000 0.216 398 A C 2.512 180.107 177.584 0.019 0.000 1.190 398 A CA 2.142 54.206 52.037 0.045 0.000 0.617 398 A CB -1.129 17.898 19.000 0.045 0.000 0.827 398 A HN 0.390 nan 8.150 nan 0.000 0.443 399 S N -0.629 115.104 115.700 0.056 0.000 2.382 399 S HA -0.138 4.328 4.470 -0.007 0.000 0.228 399 S C 1.858 176.514 174.600 0.093 0.000 1.027 399 S CA 1.500 59.736 58.200 0.060 0.000 0.991 399 S CB -0.383 62.849 63.200 0.055 0.000 0.823 399 S HN 0.503 nan 8.310 nan 0.000 0.469 400 L N 1.810 123.107 121.223 0.123 0.000 2.068 400 L HA 0.076 4.412 4.340 -0.007 0.000 0.204 400 L C 2.237 179.181 176.870 0.123 0.000 1.076 400 L CA 1.808 56.767 54.840 0.199 0.000 0.753 400 L CB -0.673 41.596 42.059 0.349 0.000 0.910 400 L HN 0.253 nan 8.230 nan 0.000 0.439 401 E N -0.345 119.702 120.200 -0.256 0.000 2.097 401 E HA -0.279 4.067 4.350 -0.007 0.000 0.196 401 E C 2.025 178.530 176.600 -0.160 0.000 1.000 401 E CA 1.312 57.334 56.400 -0.631 0.000 0.804 401 E CB -0.180 28.926 29.700 -0.990 0.000 0.740 401 E HN 0.644 nan 8.360 nan 0.000 0.454 402 A N 0.675 123.462 122.820 -0.056 0.000 1.834 402 A HA -0.250 4.065 4.320 -0.007 0.000 0.216 402 A C 2.098 179.757 177.584 0.124 0.000 1.203 402 A CA 1.735 53.789 52.037 0.029 0.000 0.621 402 A CB -1.403 17.617 19.000 0.034 0.000 0.841 402 A HN 0.610 nan 8.150 nan 0.000 0.446 403 Y N 0.280 120.607 120.300 0.045 0.000 2.132 403 Y HA -0.373 4.172 4.550 -0.008 0.000 0.280 403 Y C 2.553 178.558 175.900 0.175 0.000 1.193 403 Y CA 1.750 59.905 58.100 0.091 0.000 1.157 403 Y CB -0.784 37.733 38.460 0.095 0.000 0.966 403 Y HN 0.399 nan 8.280 nan 0.000 0.511 404 C N 0.438 119.949 119.300 0.350 0.000 2.453 404 C HA -0.136 4.320 4.460 -0.007 0.000 0.277 404 C C 2.617 177.724 174.990 0.195 0.000 1.262 404 C CA 1.364 60.589 59.018 0.345 0.000 1.718 404 C CB -0.962 26.999 27.740 0.368 0.000 2.031 404 C HN 0.517 nan 8.230 nan 0.000 0.480 405 K N -0.656 119.814 120.400 0.117 0.000 2.211 405 K HA -0.188 4.128 4.320 -0.007 0.000 0.204 405 K C 1.661 178.280 176.600 0.032 0.000 1.047 405 K CA 1.563 57.890 56.287 0.066 0.000 0.935 405 K CB -0.199 32.320 32.500 0.032 0.000 0.728 405 K HN 0.709 nan 8.250 nan 0.000 0.452 406 H N 0.546 119.572 119.070 -0.074 0.000 2.283 406 H HA -0.027 4.525 4.556 -0.006 0.000 0.323 406 H C 1.960 177.141 175.328 -0.246 0.000 1.088 406 H CA 1.626 57.589 56.048 -0.142 0.000 1.511 406 H CB 0.017 29.682 29.762 -0.161 0.000 1.473 406 H HN -0.195 nan 8.280 nan 0.000 0.564 407 K N -0.239 120.013 120.400 -0.247 0.000 2.304 407 K HA -0.177 4.139 4.320 -0.007 0.000 0.204 407 K C -0.595 175.529 176.600 -0.793 0.000 1.044 407 K CA 1.520 57.438 56.287 -0.614 0.000 0.932 407 K CB -0.240 31.593 32.500 -1.112 0.000 0.735 407 K HN 0.498 nan 8.250 nan 0.000 0.468 408 Y N -0.650 119.573 120.300 -0.129 0.000 2.535 408 Y HA 0.264 4.809 4.550 -0.008 0.000 0.351 408 Y C -2.044 173.824 175.900 -0.054 0.000 1.050 408 Y CA -2.193 55.868 58.100 -0.064 0.000 1.168 408 Y CB 1.559 40.016 38.460 -0.005 0.000 1.116 408 Y HN 0.019 nan 8.280 nan 0.000 0.654 409 P HA -0.135 nan 4.420 nan 0.000 0.218 409 P C 0.358 177.673 177.300 0.026 0.000 1.152 409 P CA 1.358 64.453 63.100 -0.007 0.000 0.826 409 P CB 0.471 32.125 31.700 -0.076 0.000 0.790 410 E N -0.176 120.046 120.200 0.037 0.000 2.526 410 E HA -0.046 4.299 4.350 -0.007 0.000 0.198 410 E C 0.699 177.330 176.600 0.052 0.000 1.091 410 E CA 0.478 56.900 56.400 0.037 0.000 0.880 410 E CB -0.742 28.978 29.700 0.033 0.000 0.873 410 E HN 0.413 nan 8.360 nan 0.000 0.527 411 Q N 0.247 120.092 119.800 0.076 0.000 2.907 411 Q HA 0.195 4.531 4.340 -0.007 0.000 0.262 411 Q C -2.030 174.010 176.000 0.066 0.000 0.997 411 Q CA -1.739 54.100 55.803 0.060 0.000 0.797 411 Q CB 1.296 30.064 28.738 0.049 0.000 1.228 411 Q HN 0.052 nan 8.270 nan 0.000 0.466 412 P HA -0.184 nan 4.420 nan 0.000 0.215 412 P C 1.046 178.388 177.300 0.071 0.000 1.157 412 P CA 1.326 64.458 63.100 0.054 0.000 0.874 412 P CB 0.268 31.989 31.700 0.036 0.000 0.790 413 G N -1.264 107.570 108.800 0.057 0.000 3.284 413 G HA2 -0.035 3.921 3.960 -0.007 0.000 0.236 413 G HA3 -0.035 3.921 3.960 -0.007 0.000 0.236 413 G C 1.385 176.325 174.900 0.067 0.000 1.158 413 G CA -0.267 44.872 45.100 0.065 0.000 0.774 413 G HN 0.126 nan 8.290 nan 0.000 0.545 414 R N -0.323 120.221 120.500 0.073 0.000 2.096 414 R HA -0.193 4.143 4.340 -0.007 0.000 0.240 414 R C 2.041 178.406 176.300 0.109 0.000 1.139 414 R CA 1.636 57.764 56.100 0.047 0.000 0.952 414 R CB -0.413 29.893 30.300 0.011 0.000 0.854 414 R HN 0.336 nan 8.270 nan 0.000 0.436 415 F N 1.019 120.991 119.950 0.037 0.000 2.063 415 F HA -0.261 4.262 4.527 -0.007 0.000 0.298 415 F C 2.114 177.930 175.800 0.027 0.000 1.109 415 F CA 1.840 59.872 58.000 0.054 0.000 1.212 415 F CB -0.806 38.233 39.000 0.065 0.000 0.973 415 F HN 0.140 nan 8.300 nan 0.000 0.480 416 A N -0.182 122.594 122.820 -0.073 0.000 1.930 416 A HA -0.222 4.094 4.320 -0.007 0.000 0.217 416 A C 2.284 179.770 177.584 -0.163 0.000 1.175 416 A CA 1.758 53.676 52.037 -0.199 0.000 0.627 416 A CB -0.851 18.118 19.000 -0.051 0.000 0.815 416 A HN 0.521 nan 8.150 nan 0.000 0.443 417 K N -0.940 119.407 120.400 -0.088 0.000 2.148 417 K HA -0.075 4.241 4.320 -0.007 0.000 0.204 417 K C 1.734 178.278 176.600 -0.094 0.000 1.050 417 K CA 1.048 57.288 56.287 -0.077 0.000 0.942 417 K CB -0.211 32.258 32.500 -0.051 0.000 0.724 417 K HN 0.286 nan 8.250 nan 0.000 0.446 418 L N 1.284 122.442 121.223 -0.108 0.000 2.027 418 L HA -0.062 4.274 4.340 -0.007 0.000 0.206 418 L C 1.931 178.724 176.870 -0.129 0.000 1.074 418 L CA 1.514 56.298 54.840 -0.094 0.000 0.745 418 L CB -0.398 41.631 42.059 -0.050 0.000 0.898 418 L HN 0.222 nan 8.230 nan 0.000 0.433 419 L N -1.486 119.605 121.223 -0.221 0.000 2.201 419 L HA -0.216 4.120 4.340 -0.007 0.000 0.212 419 L C 2.403 179.192 176.870 -0.135 0.000 1.105 419 L CA 0.636 55.354 54.840 -0.203 0.000 0.775 419 L CB -0.499 41.357 42.059 -0.339 0.000 0.913 419 L HN 0.273 nan 8.230 nan 0.000 0.440 420 L N -0.258 120.889 121.223 -0.127 0.000 2.349 420 L HA -0.201 4.134 4.340 -0.007 0.000 0.220 420 L C 2.762 179.585 176.870 -0.080 0.000 1.130 420 L CA 0.727 55.511 54.840 -0.093 0.000 0.791 420 L CB -0.253 41.758 42.059 -0.081 0.000 0.918 420 L HN 0.298 nan 8.230 nan 0.000 0.444 421 R N -0.325 120.125 120.500 -0.083 0.000 2.090 421 R HA -0.080 4.255 4.340 -0.007 0.000 0.228 421 R C 2.108 178.360 176.300 -0.080 0.000 1.110 421 R CA 0.871 56.923 56.100 -0.081 0.000 0.973 421 R CB -0.774 29.475 30.300 -0.084 0.000 0.869 421 R HN 0.386 nan 8.270 nan 0.000 0.440 422 L N 0.735 121.915 121.223 -0.072 0.000 2.011 422 L HA -0.243 4.092 4.340 -0.007 0.000 0.225 422 L C -0.443 176.391 176.870 -0.060 0.000 1.084 422 L CA 2.092 56.896 54.840 -0.060 0.000 0.791 422 L CB -2.022 40.015 42.059 -0.037 0.000 0.898 422 L HN 0.135 nan 8.230 nan 0.000 0.440 423 P HA -0.191 nan 4.420 nan 0.000 0.215 423 P C 1.469 178.735 177.300 -0.057 0.000 1.157 423 P CA 1.972 65.043 63.100 -0.048 0.000 0.874 423 P CB -0.042 31.631 31.700 -0.044 0.000 0.790 424 A N -0.896 121.886 122.820 -0.064 0.000 1.969 424 A HA -0.144 4.172 4.320 -0.007 0.000 0.218 424 A C 2.084 179.615 177.584 -0.089 0.000 1.169 424 A CA 1.208 53.203 52.037 -0.070 0.000 0.635 424 A CB -1.591 17.365 19.000 -0.072 0.000 0.810 424 A HN 0.163 nan 8.150 nan 0.000 0.445 425 L N -0.410 120.753 121.223 -0.101 0.000 2.201 425 L HA -0.056 4.280 4.340 -0.007 0.000 0.212 425 L C 2.277 179.074 176.870 -0.121 0.000 1.105 425 L CA 2.148 56.911 54.840 -0.129 0.000 0.775 425 L CB -0.538 41.438 42.059 -0.138 0.000 0.913 425 L HN 0.391 nan 8.230 nan 0.000 0.440 426 R N -0.712 119.732 120.500 -0.093 0.000 2.057 426 R HA -0.062 4.273 4.340 -0.007 0.000 0.229 426 R C 2.286 178.541 176.300 -0.074 0.000 1.136 426 R CA 1.906 57.957 56.100 -0.081 0.000 0.952 426 R CB -0.738 29.528 30.300 -0.057 0.000 0.848 426 R HN 0.417 nan 8.270 nan 0.000 0.430 427 S N 0.545 116.208 115.700 -0.063 0.000 2.353 427 S HA -0.124 4.341 4.470 -0.007 0.000 0.222 427 S C 1.946 176.508 174.600 -0.063 0.000 1.035 427 S CA 1.625 59.794 58.200 -0.051 0.000 1.025 427 S CB -0.393 62.782 63.200 -0.043 0.000 0.902 427 S HN 0.309 nan 8.310 nan 0.000 0.440 428 I N 1.626 122.146 120.570 -0.084 0.000 2.208 428 I HA -0.197 3.968 4.170 -0.007 0.000 0.245 428 I C 2.722 178.772 176.117 -0.113 0.000 1.097 428 I CA 1.247 62.487 61.300 -0.100 0.000 1.363 428 I CB -1.212 36.712 38.000 -0.126 0.000 1.051 428 I HN 0.382 nan 8.210 nan 0.000 0.413 429 G N 1.550 110.271 108.800 -0.132 0.000 2.480 429 G HA2 -0.234 3.721 3.960 -0.007 0.000 0.216 429 G HA3 -0.234 3.721 3.960 -0.007 0.000 0.216 429 G C 1.685 176.516 174.900 -0.114 0.000 1.200 429 G CA 0.719 45.720 45.100 -0.166 0.000 0.782 429 G HN 0.281 nan 8.290 nan 0.000 0.554 430 L N -0.022 121.159 121.223 -0.070 0.000 2.043 430 L HA -0.155 4.180 4.340 -0.007 0.000 0.212 430 L C 2.950 179.834 176.870 0.023 0.000 1.075 430 L CA 1.677 56.508 54.840 -0.014 0.000 0.752 430 L CB -0.349 41.705 42.059 -0.008 0.000 0.891 430 L HN 0.188 nan 8.230 nan 0.000 0.432 431 K N -0.928 119.471 120.400 -0.001 0.000 2.155 431 K HA -0.115 4.200 4.320 -0.007 0.000 0.203 431 K C 2.190 178.800 176.600 0.016 0.000 1.052 431 K CA 1.239 57.543 56.287 0.029 0.000 0.948 431 K CB -0.145 32.340 32.500 -0.025 0.000 0.728 431 K HN 0.385 nan 8.250 nan 0.000 0.448 432 C N 0.781 120.053 119.300 -0.047 0.000 2.440 432 C HA -0.034 4.422 4.460 -0.007 0.000 0.278 432 C C 2.441 177.480 174.990 0.082 0.000 1.295 432 C CA 0.438 59.436 59.018 -0.034 0.000 1.738 432 C CB -0.667 27.031 27.740 -0.070 0.000 1.987 432 C HN 0.448 nan 8.230 nan 0.000 0.492 433 L N 0.351 121.624 121.223 0.083 0.000 2.093 433 L HA -0.145 4.191 4.340 -0.007 0.000 0.208 433 L C 2.634 179.731 176.870 0.379 0.000 1.085 433 L CA 1.489 56.439 54.840 0.184 0.000 0.755 433 L CB -0.634 41.565 42.059 0.233 0.000 0.904 433 L HN 0.454 nan 8.230 nan 0.000 0.435 434 E N -0.697 119.705 120.200 0.338 0.000 2.023 434 E HA -0.261 4.084 4.350 -0.007 0.000 0.196 434 E C 2.116 178.934 176.600 0.364 0.000 1.003 434 E CA 1.605 58.216 56.400 0.351 0.000 0.809 434 E CB -0.104 29.741 29.700 0.241 0.000 0.755 434 E HN 0.491 nan 8.360 nan 0.000 0.449 435 H N -0.029 119.130 119.070 0.148 0.000 2.352 435 H HA -0.132 4.420 4.556 -0.007 0.000 0.299 435 H C 1.883 177.399 175.328 0.314 0.000 1.097 435 H CA 0.974 57.106 56.048 0.141 0.000 1.311 435 H CB -0.243 29.665 29.762 0.243 0.000 1.377 435 H HN 0.047 nan 8.280 nan 0.000 0.504 436 L N -0.603 120.880 121.223 0.434 0.000 2.012 436 L HA -0.152 4.184 4.340 -0.007 0.000 0.210 436 L C 1.894 178.884 176.870 0.201 0.000 1.073 436 L CA 1.503 56.525 54.840 0.304 0.000 0.748 436 L CB -0.902 41.209 42.059 0.088 0.000 0.891 436 L HN 0.173 nan 8.230 nan 0.000 0.431 437 F N -2.144 117.956 119.950 0.250 0.000 2.216 437 F HA -0.229 4.293 4.527 -0.008 0.000 0.300 437 F C 2.324 178.211 175.800 0.145 0.000 1.085 437 F CA 1.199 59.306 58.000 0.179 0.000 1.326 437 F CB -0.735 38.354 39.000 0.149 0.000 1.027 437 F HN 0.017 nan 8.300 nan 0.000 0.497 438 F N -0.477 119.561 119.950 0.147 0.000 2.075 438 F HA -0.206 4.317 4.527 -0.008 0.000 0.297 438 F C 2.115 177.871 175.800 -0.073 0.000 1.113 438 F CA 1.516 59.481 58.000 -0.059 0.000 1.218 438 F CB -0.722 38.102 39.000 -0.293 0.000 0.984 438 F HN -0.144 nan 8.300 nan 0.000 0.472 439 F N 0.563 120.657 119.950 0.241 0.000 2.269 439 F HA -0.138 4.385 4.527 -0.008 0.000 0.301 439 F C 2.382 178.212 175.800 0.049 0.000 1.082 439 F CA 1.370 59.446 58.000 0.127 0.000 1.360 439 F CB -0.824 38.255 39.000 0.132 0.000 1.041 439 F HN -0.069 nan 8.300 nan 0.000 0.512 440 K N 0.133 120.662 120.400 0.216 0.000 2.031 440 K HA -0.105 4.210 4.320 -0.007 0.000 0.205 440 K C 2.034 178.674 176.600 0.067 0.000 1.049 440 K CA 0.828 57.192 56.287 0.128 0.000 0.939 440 K CB -0.087 32.483 32.500 0.116 0.000 0.717 440 K HN 0.124 nan 8.250 nan 0.000 0.438 441 L N 1.385 122.617 121.223 0.016 0.000 2.093 441 L HA -0.127 4.209 4.340 -0.007 0.000 0.208 441 L C 2.167 178.981 176.870 -0.094 0.000 1.085 441 L CA 1.526 56.332 54.840 -0.057 0.000 0.755 441 L CB -0.747 41.228 42.059 -0.139 0.000 0.904 441 L HN 0.291 nan 8.230 nan 0.000 0.435 442 I N -0.653 119.836 120.570 -0.134 0.000 3.241 442 I HA -0.016 4.149 4.170 -0.007 0.000 0.280 442 I C 1.521 177.635 176.117 -0.005 0.000 1.320 442 I CA 0.460 61.700 61.300 -0.099 0.000 1.413 442 I CB -0.957 36.986 38.000 -0.095 0.000 1.060 442 I HN 0.395 nan 8.210 nan 0.000 0.500 443 G N 1.360 110.172 108.800 0.021 0.000 2.598 443 G HA2 -0.273 3.682 3.960 -0.007 0.000 0.244 443 G HA3 -0.273 3.682 3.960 -0.007 0.000 0.244 443 G C -0.083 174.856 174.900 0.065 0.000 1.302 443 G CA -0.114 45.008 45.100 0.036 0.000 0.903 443 G HN 0.394 nan 8.290 nan 0.000 0.575 444 D N -1.773 118.657 120.400 0.051 0.000 7.980 444 D HA 0.059 4.695 4.640 -0.007 0.000 0.340 444 D C 1.197 177.532 176.300 0.057 0.000 2.772 444 D CA 3.823 57.857 54.000 0.057 0.000 1.761 444 D CB -0.895 39.952 40.800 0.078 0.000 1.180 444 D HN 2.525 nan 8.370 nan 0.000 1.248 445 T N -2.729 111.843 114.554 0.030 0.000 2.980 445 T HA -0.141 4.204 4.350 -0.007 0.000 0.455 445 T C -2.126 172.569 174.700 -0.008 0.000 0.775 445 T CA 0.197 62.285 62.100 -0.019 0.000 2.318 445 T CB -1.261 67.552 68.868 -0.091 0.000 1.636 445 T HN 0.439 nan 8.240 nan 0.000 0.543 446 P HA 0.279 nan 4.420 nan 0.000 0.265 446 P C 0.544 177.842 177.300 -0.004 0.000 1.187 446 P CA -0.245 62.858 63.100 0.004 0.000 0.766 446 P CB 0.451 32.153 31.700 0.004 0.000 0.820 447 I N -0.870 119.704 120.570 0.005 0.000 2.411 447 I HA 0.399 4.564 4.170 -0.007 0.000 0.284 447 I C -0.081 176.040 176.117 0.007 0.000 1.012 447 I CA -0.919 60.380 61.300 -0.002 0.000 1.119 447 I CB 1.287 39.285 38.000 -0.004 0.000 1.261 447 I HN 0.069 nan 8.210 nan 0.000 0.448 448 D N 4.897 125.307 120.400 0.017 0.000 2.341 448 D HA 0.003 4.639 4.640 -0.007 0.000 0.233 448 D C 0.751 177.082 176.300 0.052 0.000 1.270 448 D CA 0.667 54.693 54.000 0.044 0.000 0.883 448 D CB 0.948 41.792 40.800 0.073 0.000 1.207 448 D HN 0.636 nan 8.370 nan 0.000 0.471 449 T N 0.246 114.847 114.554 0.077 0.000 2.625 449 T HA -0.027 4.318 4.350 -0.007 0.000 0.357 449 T C 1.352 176.134 174.700 0.137 0.000 1.053 449 T CA -0.060 62.085 62.100 0.075 0.000 1.037 449 T CB 0.077 68.985 68.868 0.067 0.000 1.123 449 T HN 0.611 nan 8.240 nan 0.000 0.520 450 F N -1.133 118.740 119.950 -0.128 0.000 2.575 450 F HA -0.357 4.165 4.527 -0.008 0.000 0.673 450 F C 1.599 177.204 175.800 -0.326 0.000 0.487 450 F CA 1.246 59.092 58.000 -0.257 0.000 0.705 450 F CB -0.941 37.841 39.000 -0.364 0.000 1.604 450 F HN 0.412 nan 8.300 nan 0.000 0.262 451 L N 0.757 121.915 121.223 -0.109 0.000 2.141 451 L HA -0.147 4.188 4.340 -0.007 0.000 0.209 451 L C 2.090 178.831 176.870 -0.216 0.000 1.094 451 L CA 2.511 57.164 54.840 -0.312 0.000 0.763 451 L CB -0.637 41.306 42.059 -0.193 0.000 0.908 451 L HN 0.510 nan 8.230 nan 0.000 0.437 452 M N -0.402 119.147 119.600 -0.085 0.000 2.254 452 M HA -0.132 4.343 4.480 -0.007 0.000 0.265 452 M C 2.094 178.371 176.300 -0.038 0.000 1.066 452 M CA 1.577 56.849 55.300 -0.047 0.000 1.123 452 M CB -0.413 32.184 32.600 -0.006 0.000 1.388 452 M HN 0.426 nan 8.290 nan 0.000 0.425 453 E N -0.996 119.186 120.200 -0.030 0.000 2.482 453 E HA -0.095 4.251 4.350 -0.007 0.000 0.196 453 E C 1.130 177.705 176.600 -0.041 0.000 1.047 453 E CA 0.577 56.969 56.400 -0.013 0.000 0.869 453 E CB 0.175 29.873 29.700 -0.003 0.000 0.836 453 E HN 0.421 nan 8.360 nan 0.000 0.520 454 M N -0.206 119.295 119.600 -0.166 0.000 2.414 454 M HA 0.091 4.567 4.480 -0.007 0.000 0.251 454 M C 0.546 176.824 176.300 -0.036 0.000 1.116 454 M CA 0.237 55.381 55.300 -0.261 0.000 1.056 454 M CB 0.288 32.301 32.600 -0.978 0.000 1.388 454 M HN 0.054 nan 8.290 nan 0.000 0.487 455 L N 2.015 123.206 121.223 -0.053 0.000 2.978 455 L HA 0.131 4.466 4.340 -0.007 0.000 0.239 455 L C 0.342 177.348 176.870 0.227 0.000 1.293 455 L CA 0.374 55.198 54.840 -0.026 0.000 1.085 455 L CB -0.623 41.280 42.059 -0.260 0.000 1.432 455 L HN 0.194 nan 8.230 nan 0.000 0.512 456 E N -0.613 119.731 120.200 0.240 0.000 2.723 456 E HA 0.600 4.945 4.350 -0.007 0.000 0.219 456 E C 0.378 177.117 176.600 0.232 0.000 1.060 456 E CA -0.227 56.311 56.400 0.230 0.000 1.291 456 E CB -0.005 29.770 29.700 0.124 0.000 1.265 456 E HN 0.131 nan 8.360 nan 0.000 0.438 457 A N 1.774 124.799 122.820 0.341 0.000 1.442 457 A HA -0.091 4.225 4.320 -0.007 0.000 0.185 457 A C -1.635 176.031 177.584 0.137 0.000 1.221 457 A CA 0.099 52.233 52.037 0.161 0.000 0.594 457 A CB -1.305 17.705 19.000 0.017 0.000 1.144 457 A HN 0.475 nan 8.150 nan 0.000 0.160 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.174 63.100 0.124 0.000 0.800 458 P CB 0.000 31.792 31.700 0.153 0.000 0.726