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_B 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 0.000 175.520 175.510 0.017 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 -0.002 0.000 1.341 228 E N 1.618 121.828 120.200 0.017 0.000 3.187 228 E HA 0.098 4.453 4.350 0.007 0.000 0.297 228 E C -0.669 175.958 176.600 0.046 0.000 1.515 228 E CA 0.763 57.178 56.400 0.024 0.000 1.641 228 E CB -0.826 28.884 29.700 0.016 0.000 1.314 228 E HN 0.613 nan 8.360 nan 0.000 0.462 229 D N -0.217 120.234 120.400 0.084 0.000 3.177 229 D HA -0.212 4.432 4.640 0.007 0.000 0.179 229 D C 0.183 176.596 176.300 0.189 0.000 1.613 229 D CA 1.854 55.986 54.000 0.220 0.000 2.105 229 D CB -0.483 40.389 40.800 0.120 0.000 1.351 229 D HN 0.375 nan 8.370 nan 0.000 0.417 230 M N 0.978 120.624 119.600 0.077 0.000 3.136 230 M HA 0.215 4.699 4.480 0.007 0.000 0.240 230 M C -2.451 173.855 176.300 0.010 0.000 1.138 230 M CA -1.569 53.754 55.300 0.038 0.000 0.866 230 M CB 0.730 33.353 32.600 0.037 0.000 1.340 230 M HN -0.138 nan 8.290 nan 0.000 0.539 231 P HA -0.012 nan 4.420 nan 0.000 0.256 231 P C 1.134 178.425 177.300 -0.015 0.000 1.189 231 P CA 0.215 63.307 63.100 -0.013 0.000 0.808 231 P CB 0.535 32.218 31.700 -0.028 0.000 0.793 232 V N 3.399 123.313 119.914 -0.001 0.000 2.794 232 V HA -0.242 3.882 4.120 0.007 0.000 0.260 232 V C 2.106 178.184 176.094 -0.027 0.000 1.103 232 V CA 1.954 64.243 62.300 -0.017 0.000 1.125 232 V CB -1.195 30.634 31.823 0.010 0.000 0.702 232 V HN 0.436 nan 8.190 nan 0.000 0.494 233 E N -0.176 120.017 120.200 -0.011 0.000 2.208 233 E HA -0.097 4.257 4.350 0.007 0.000 0.193 233 E C 2.383 178.969 176.600 -0.023 0.000 0.988 233 E CA 0.749 57.143 56.400 -0.010 0.000 0.828 233 E CB -0.184 29.512 29.700 -0.006 0.000 0.763 233 E HN 0.538 nan 8.360 nan 0.000 0.478 234 R N -0.106 120.371 120.500 -0.038 0.000 2.173 234 R HA 0.175 4.520 4.340 0.007 0.000 0.208 234 R C 2.159 178.422 176.300 -0.062 0.000 1.035 234 R CA 0.465 56.532 56.100 -0.054 0.000 1.004 234 R CB -0.059 30.194 30.300 -0.078 0.000 0.917 234 R HN 0.185 nan 8.270 nan 0.000 0.462 235 I N 1.117 121.654 120.570 -0.055 0.000 2.226 235 I HA -0.264 3.911 4.170 0.007 0.000 0.245 235 I C 2.324 178.440 176.117 -0.001 0.000 1.100 235 I CA 1.006 62.280 61.300 -0.042 0.000 1.374 235 I CB -0.163 37.825 38.000 -0.021 0.000 1.057 235 I HN 0.197 nan 8.210 nan 0.000 0.413 236 L N 0.588 121.800 121.223 -0.018 0.000 2.362 236 L HA -0.130 4.215 4.340 0.007 0.000 0.219 236 L C 2.254 179.135 176.870 0.018 0.000 1.134 236 L CA 1.712 56.550 54.840 -0.004 0.000 0.807 236 L CB -0.603 41.441 42.059 -0.025 0.000 0.927 236 L HN 0.283 nan 8.230 nan 0.000 0.447 237 E N 0.268 120.473 120.200 0.007 0.000 2.112 237 E HA -0.031 4.323 4.350 0.007 0.000 0.190 237 E C 2.200 178.817 176.600 0.028 0.000 0.979 237 E CA 1.134 57.542 56.400 0.012 0.000 0.814 237 E CB -0.068 29.629 29.700 -0.005 0.000 0.762 237 E HN 0.516 nan 8.360 nan 0.000 0.460 238 A N 1.656 124.482 122.820 0.009 0.000 1.933 238 A HA -0.178 4.146 4.320 0.007 0.000 0.218 238 A C 1.999 179.725 177.584 0.237 0.000 1.175 238 A CA 1.307 53.354 52.037 0.016 0.000 0.628 238 A CB -0.247 18.611 19.000 -0.236 0.000 0.814 238 A HN 0.051 nan 8.150 nan 0.000 0.444 239 E N -0.513 119.830 120.200 0.238 0.000 2.107 239 E HA -0.087 4.267 4.350 0.007 0.000 0.191 239 E C 1.563 178.224 176.600 0.101 0.000 0.982 239 E CA 0.756 57.278 56.400 0.202 0.000 0.809 239 E CB -0.259 29.499 29.700 0.096 0.000 0.756 239 E HN 0.465 nan 8.360 nan 0.000 0.459 240 L N 0.101 121.369 121.223 0.076 0.000 2.554 240 L HA 0.067 4.411 4.340 0.007 0.000 0.226 240 L C 1.916 178.820 176.870 0.056 0.000 1.137 240 L CA 0.612 55.484 54.840 0.053 0.000 0.863 240 L CB -0.454 41.629 42.059 0.040 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 0.098 4.422 4.320 0.007 0.000 0.214 241 A C 1.244 178.874 177.584 0.076 0.000 1.173 241 A CA 1.068 53.145 52.037 0.068 0.000 0.673 241 A CB -0.029 19.012 19.000 0.067 0.000 0.830 241 A HN 0.179 nan 8.150 nan 0.000 0.453 242 V N -2.639 117.333 119.914 0.097 0.000 2.727 242 V HA 0.312 4.436 4.120 0.007 0.000 0.336 242 V C 0.457 176.580 176.094 0.048 0.000 1.228 242 V CA -0.135 62.215 62.300 0.084 0.000 1.270 242 V CB -0.563 31.334 31.823 0.123 0.000 1.486 242 V HN 0.450 nan 8.190 nan 0.000 0.638 243 E N 1.441 121.664 120.200 0.039 0.000 2.086 243 E HA -0.182 4.173 4.350 0.007 0.000 0.200 243 E C -0.444 176.164 176.600 0.014 0.000 1.012 243 E CA 2.017 58.429 56.400 0.021 0.000 0.812 243 E CB -1.450 28.268 29.700 0.029 0.000 0.743 243 E HN 0.607 nan 8.360 nan 0.000 0.453 244 P HA -0.240 nan 4.420 nan 0.000 0.213 244 P C 1.095 178.414 177.300 0.031 0.000 1.176 244 P CA 3.436 66.554 63.100 0.030 0.000 0.919 244 P CB 0.025 31.741 31.700 0.026 0.000 0.791 245 K N -4.225 116.193 120.400 0.029 0.000 2.415 245 K HA 0.183 4.507 4.320 0.007 0.000 0.436 245 K C 0.621 177.238 176.600 0.029 0.000 0.522 245 K CA 1.473 57.778 56.287 0.031 0.000 1.952 245 K CB -1.880 nan 32.500 nan 0.000 0.621 245 K HN 0.705 nan 8.250 nan 0.000 0.324 246 T N -2.082 112.487 114.554 0.026 0.000 2.942 246 T HA 0.810 5.165 4.350 0.007 0.000 0.327 246 T C 0.502 175.214 174.700 0.020 0.000 1.360 246 T CA 1.896 64.010 62.100 0.024 0.000 1.055 246 T CB 0.671 nan 68.868 nan 0.000 1.261 246 T HN 2.162 nan 8.240 nan 0.000 0.485 247 E N -0.787 119.424 120.200 0.020 0.000 4.372 247 E HA -0.186 4.169 4.350 0.007 0.000 0.152 247 E C 2.253 178.862 176.600 0.016 0.000 0.960 247 E CA 2.657 59.067 56.400 0.016 0.000 2.654 247 E CB -2.759 nan 29.700 nan 0.000 1.572 247 E HN 2.532 nan 8.360 nan 0.000 0.605 248 T N -1.671 112.893 114.554 0.017 0.000 2.822 248 T HA 0.222 4.577 4.350 0.007 0.000 0.270 248 T C 2.370 177.083 174.700 0.020 0.000 1.064 248 T CA 4.112 66.221 62.100 0.016 0.000 1.131 248 T CB -0.729 nan 68.868 nan 0.000 0.858 248 T HN 2.168 nan 8.240 nan 0.000 0.483 249 Y N -0.505 119.812 120.300 0.028 0.000 2.607 249 Y HA 0.713 5.267 4.550 0.007 0.000 0.266 249 Y C 2.205 178.128 175.900 0.038 0.000 1.178 249 Y CA 0.302 58.426 58.100 0.040 0.000 1.226 249 Y CB -0.782 nan 38.460 nan 0.000 1.144 249 Y HN 0.458 nan 8.280 nan 0.000 0.528 250 V N -1.137 118.793 119.914 0.026 0.000 3.471 250 V HA 0.273 4.397 4.120 0.007 0.000 0.258 250 V C 1.499 177.603 176.094 0.017 0.000 1.192 250 V CA 1.890 64.203 62.300 0.021 0.000 1.116 250 V CB -0.239 nan 31.823 nan 0.000 0.792 250 V HN 0.523 nan 8.190 nan 0.000 0.459 251 E N -0.151 120.059 120.200 0.016 0.000 2.452 251 E HA 0.503 4.858 4.350 0.007 0.000 0.197 251 E C 1.896 178.505 176.600 0.015 0.000 1.022 251 E CA 1.338 57.745 56.400 0.011 0.000 0.890 251 E CB 0.263 nan 29.700 nan 0.000 0.918 251 E HN 0.992 nan 8.360 nan 0.000 0.496 252 A N -0.030 122.805 122.820 0.024 0.000 1.993 252 A HA 0.318 4.642 4.320 0.007 0.000 0.207 252 A C 2.114 179.723 177.584 0.041 0.000 1.224 252 A CA 1.325 53.382 52.037 0.033 0.000 0.749 252 A CB -0.234 nan 19.000 nan 0.000 0.884 252 A HN 0.677 nan 8.150 nan 0.000 0.467 253 N N -1.418 117.309 118.700 0.044 0.000 2.279 253 N HA 0.471 5.215 4.740 0.007 0.000 0.226 253 N C 0.397 175.915 175.510 0.013 0.000 1.126 253 N CA 0.812 53.881 53.050 0.032 0.000 0.846 253 N CB -0.024 nan 38.487 nan 0.000 1.050 253 N HN 0.868 nan 8.380 nan 0.000 0.502 254 M N -1.098 118.510 119.600 0.012 0.000 3.056 254 M HA 0.672 5.156 4.480 0.007 0.000 0.457 254 M C 0.811 177.113 176.300 0.004 0.000 1.407 254 M CA 0.238 55.541 55.300 0.006 0.000 0.797 254 M CB -0.589 nan 32.600 nan 0.000 1.522 254 M HN 1.752 nan 8.290 nan 0.000 0.531 255 G N -1.273 107.529 108.800 0.004 0.000 2.705 255 G HA2 0.588 4.552 3.960 0.007 0.000 0.686 255 G HA3 0.588 4.552 3.960 0.007 0.000 0.686 255 G C -0.527 174.375 174.900 0.003 0.000 1.285 255 G CA -0.098 45.003 45.100 0.002 0.000 0.800 255 G HN 3.059 nan 8.290 nan 0.000 0.611 256 L N -1.364 119.860 121.223 0.002 0.000 2.587 256 L HA 0.954 5.299 4.340 0.007 0.000 0.311 256 L C 1.410 178.280 176.870 0.000 0.000 0.698 256 L CA 1.439 56.279 54.840 0.001 0.000 1.165 256 L CB -1.334 nan 42.059 nan 0.000 1.776 256 L HN 3.439 nan 8.230 nan 0.000 0.342 257 N N -2.617 116.082 118.700 -0.001 0.000 2.498 257 N HA 0.524 5.268 4.740 0.007 0.000 0.275 257 N C -0.737 174.771 175.510 -0.003 0.000 1.306 257 N CA 0.994 54.043 53.050 -0.002 0.000 0.648 257 N CB -2.247 nan 38.487 nan 0.000 0.918 257 N HN 2.749 nan 8.380 nan 0.000 0.520 258 P HA 0.796 nan 4.420 nan 0.000 0.264 258 P C 1.267 178.565 177.300 -0.004 0.000 1.229 258 P CA 2.308 65.406 63.100 -0.004 0.000 0.780 258 P CB -0.509 nan 31.700 nan 0.000 0.808 259 S N 0.177 115.875 115.700 -0.003 0.000 1.294 259 S HA 0.248 4.722 4.470 0.007 0.000 0.250 259 S C 1.144 175.743 174.600 -0.003 0.000 0.605 259 S CA 1.792 59.990 58.200 -0.003 0.000 1.070 259 S CB -1.943 nan 63.200 nan 0.000 1.070 259 S HN 2.311 nan 8.310 nan 0.000 0.495 260 S N -0.729 114.969 115.700 -0.003 0.000 2.843 260 S HA 0.777 5.251 4.470 0.007 0.000 0.275 260 S C -1.367 173.230 174.600 -0.006 0.000 0.814 260 S CA 1.078 59.276 58.200 -0.004 0.000 0.912 260 S CB -0.583 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 -0.545 176.749 177.300 -0.009 0.000 1.847 261 P CA 1.024 64.118 63.100 -0.010 0.000 1.494 261 P CB 0.288 nan 31.700 nan 0.000 1.305 262 N N -0.593 118.100 118.700 -0.012 0.000 2.143 262 N HA 0.466 5.210 4.740 0.007 0.000 0.222 262 N C 0.599 176.099 175.510 -0.018 0.000 1.264 262 N CA 1.147 54.191 53.050 -0.010 0.000 0.897 262 N CB 0.441 nan 38.487 nan 0.000 1.092 262 N HN 0.872 nan 8.380 nan 0.000 0.516 263 D N 1.384 121.768 120.400 -0.028 0.000 2.352 263 D HA 0.431 5.075 4.640 0.007 0.000 0.245 263 D C -1.528 174.734 176.300 -0.063 0.000 1.224 263 D CA -1.279 52.695 54.000 -0.044 0.000 0.879 263 D CB 0.139 nan 40.800 nan 0.000 1.057 263 D HN 0.199 nan 8.370 nan 0.000 0.491 264 P HA -0.238 nan 4.420 nan 0.000 0.217 264 P C 1.925 179.165 177.300 -0.100 0.000 1.158 264 P CA 0.982 64.041 63.100 -0.068 0.000 0.887 264 P CB 0.328 31.982 31.700 -0.077 0.000 0.792 265 V N -0.812 119.009 119.914 -0.155 0.000 2.332 265 V HA -0.262 3.863 4.120 0.007 0.000 0.248 265 V C 2.265 178.226 176.094 -0.223 0.000 1.055 265 V CA 2.670 64.810 62.300 -0.266 0.000 1.038 265 V CB -1.911 29.579 31.823 -0.555 0.000 0.651 265 V HN 0.221 nan 8.190 nan 0.000 0.450 266 T N 0.173 114.625 114.554 -0.170 0.000 2.737 266 T HA -0.144 4.210 4.350 0.007 0.000 0.265 266 T C 1.867 176.517 174.700 -0.083 0.000 1.038 266 T CA 1.503 63.534 62.100 -0.116 0.000 1.144 266 T CB -0.411 68.409 68.868 -0.079 0.000 0.866 266 T HN 0.414 nan 8.240 nan 0.000 0.434 267 N N 1.430 120.086 118.700 -0.072 0.000 2.069 267 N HA -0.021 4.724 4.740 0.007 0.000 0.191 267 N C 1.925 177.390 175.510 -0.075 0.000 1.031 267 N CA 1.052 54.068 53.050 -0.057 0.000 0.852 267 N CB -0.478 37.983 38.487 -0.044 0.000 1.018 267 N HN 0.394 nan 8.380 nan 0.000 0.423 268 I N 0.416 120.928 120.570 -0.097 0.000 2.226 268 I HA -0.273 3.902 4.170 0.007 0.000 0.245 268 I C 2.142 178.202 176.117 -0.096 0.000 1.100 268 I CA 0.777 62.002 61.300 -0.124 0.000 1.374 268 I CB -0.274 37.648 38.000 -0.130 0.000 1.057 268 I HN 0.150 nan 8.210 nan 0.000 0.413 269 C N 0.242 119.492 119.300 -0.083 0.000 2.435 269 C HA -0.126 4.338 4.460 0.007 0.000 0.279 269 C C 2.824 177.791 174.990 -0.039 0.000 1.321 269 C CA 0.699 59.684 59.018 -0.056 0.000 1.752 269 C CB -0.974 26.726 27.740 -0.067 0.000 1.959 269 C HN 0.519 nan 8.230 nan 0.000 0.500 270 Q N 0.560 120.338 119.800 -0.037 0.000 2.123 270 Q HA -0.072 4.273 4.340 0.007 0.000 0.199 270 Q C 2.503 178.498 176.000 -0.008 0.000 0.966 270 Q CA 1.561 57.356 55.803 -0.014 0.000 0.845 270 Q CB -0.264 28.465 28.738 -0.015 0.000 0.907 270 Q HN 0.733 nan 8.270 nan 0.000 0.439 271 A N 1.319 124.120 122.820 -0.032 0.000 1.858 271 A HA -0.133 4.191 4.320 0.007 0.000 0.216 271 A C 2.340 179.913 177.584 -0.018 0.000 1.190 271 A CA 1.611 53.628 52.037 -0.033 0.000 0.617 271 A CB -0.948 18.003 19.000 -0.080 0.000 0.827 271 A HN 0.390 nan 8.150 nan 0.000 0.443 272 A N -0.112 122.691 122.820 -0.028 0.000 1.948 272 A HA -0.253 4.072 4.320 0.007 0.000 0.220 272 A C 1.817 179.365 177.584 -0.059 0.000 1.177 272 A CA 2.397 54.429 52.037 -0.007 0.000 0.636 272 A CB -0.755 18.268 19.000 0.038 0.000 0.815 272 A HN 0.608 nan 8.150 nan 0.000 0.449 273 D N -0.686 119.693 120.400 -0.036 0.000 2.117 273 D HA -0.166 4.479 4.640 0.007 0.000 0.198 273 D C 1.951 178.350 176.300 0.165 0.000 0.982 273 D CA 1.622 55.619 54.000 -0.005 0.000 0.828 273 D CB -0.142 40.704 40.800 0.077 0.000 0.967 273 D HN 0.495 nan 8.370 nan 0.000 0.464 274 K N -0.339 120.152 120.400 0.151 0.000 1.991 274 K HA -0.185 4.139 4.320 0.007 0.000 0.212 274 K C 1.961 178.695 176.600 0.223 0.000 1.049 274 K CA 1.238 57.641 56.287 0.193 0.000 0.932 274 K CB -0.018 32.525 32.500 0.071 0.000 0.717 274 K HN 0.090 nan 8.250 nan 0.000 0.441 275 Q N 0.478 120.334 119.800 0.094 0.000 2.437 275 Q HA -0.084 4.261 4.340 0.007 0.000 0.210 275 Q C 1.852 177.852 176.000 -0.000 0.000 0.972 275 Q CA 0.441 56.278 55.803 0.057 0.000 0.903 275 Q CB -0.011 28.739 28.738 0.020 0.000 0.967 275 Q HN 0.262 nan 8.270 nan 0.000 0.486 276 L N -0.658 120.491 121.223 -0.124 0.000 2.201 276 L HA -0.056 4.288 4.340 0.007 0.000 0.212 276 L C 1.533 178.171 176.870 -0.387 0.000 1.105 276 L CA 1.341 55.874 54.840 -0.512 0.000 0.775 276 L CB -0.554 40.807 42.059 -1.163 0.000 0.913 276 L HN 0.072 nan 8.230 nan 0.000 0.440 277 F N -0.837 119.117 119.950 0.007 0.000 2.147 277 F HA -0.133 4.397 4.527 0.004 0.000 0.291 277 F C 2.692 178.571 175.800 0.132 0.000 1.093 277 F CA 1.590 59.721 58.000 0.219 0.000 1.263 277 F CB -1.246 37.876 39.000 0.203 0.000 1.036 277 F HN 0.151 nan 8.300 nan 0.000 0.481 278 T N -0.438 114.285 114.554 0.282 0.000 2.803 278 T HA -0.239 4.116 4.350 0.007 0.000 0.269 278 T C 2.010 176.812 174.700 0.170 0.000 1.052 278 T CA 1.427 63.638 62.100 0.186 0.000 1.136 278 T CB -0.781 68.158 68.868 0.119 0.000 0.864 278 T HN 0.179 nan 8.240 nan 0.000 0.467 279 L N 1.172 122.461 121.223 0.110 0.000 2.079 279 L HA 0.042 4.387 4.340 0.007 0.000 0.210 279 L C 2.608 179.591 176.870 0.189 0.000 1.081 279 L CA 1.422 56.322 54.840 0.100 0.000 0.752 279 L CB -0.675 41.377 42.059 -0.012 0.000 0.896 279 L HN 0.226 nan 8.230 nan 0.000 0.433 280 V N -0.450 119.569 119.914 0.174 0.000 2.358 280 V HA -0.267 3.857 4.120 0.007 0.000 0.246 280 V C 2.491 178.698 176.094 0.188 0.000 1.047 280 V CA 1.925 64.343 62.300 0.197 0.000 1.035 280 V CB -0.683 31.279 31.823 0.230 0.000 0.658 280 V HN 0.488 nan 8.190 nan 0.000 0.452 281 E N -1.004 119.313 120.200 0.195 0.000 2.033 281 E HA -0.306 4.048 4.350 0.007 0.000 0.199 281 E C 1.856 178.538 176.600 0.136 0.000 1.011 281 E CA 2.034 58.530 56.400 0.160 0.000 0.815 281 E CB -0.285 29.511 29.700 0.160 0.000 0.755 281 E HN 0.704 nan 8.360 nan 0.000 0.451 282 W N 1.332 122.622 121.300 -0.017 0.000 2.274 282 W HA -0.365 4.300 4.660 0.007 0.000 0.333 282 W C 2.500 178.940 176.519 -0.132 0.000 1.290 282 W CA 2.878 60.181 57.345 -0.070 0.000 1.208 282 W CB -0.959 28.443 29.460 -0.096 0.000 1.155 282 W HN 0.107 nan 8.180 nan 0.000 0.462 283 A N 0.406 123.077 122.820 -0.249 0.000 1.929 283 A HA -0.385 3.939 4.320 0.007 0.000 0.221 283 A C 1.983 179.212 177.584 -0.591 0.000 1.211 283 A CA 2.880 54.389 52.037 -0.880 0.000 0.657 283 A CB -1.172 17.246 19.000 -0.971 0.000 0.827 283 A HN 0.517 nan 8.150 nan 0.000 0.462 284 K N -1.102 119.248 120.400 -0.083 0.000 2.152 284 K HA -0.136 4.188 4.320 0.007 0.000 0.206 284 K C 2.087 178.682 176.600 -0.008 0.000 1.048 284 K CA 1.480 57.856 56.287 0.149 0.000 0.933 284 K CB -0.158 32.426 32.500 0.140 0.000 0.721 284 K HN 0.480 nan 8.250 nan 0.000 0.447 285 R N 0.195 120.594 120.500 -0.168 0.000 2.276 285 R HA 0.060 4.404 4.340 0.007 0.000 0.196 285 R C 0.075 176.217 176.300 -0.264 0.000 0.961 285 R CA 0.103 56.095 56.100 -0.179 0.000 1.024 285 R CB 0.002 30.205 30.300 -0.162 0.000 0.940 285 R HN 0.026 nan 8.270 nan 0.000 0.480 286 I N 4.165 124.481 120.570 -0.424 0.000 2.505 286 I HA 0.027 4.201 4.170 0.007 0.000 0.287 286 I C -1.880 174.175 176.117 -0.104 0.000 1.104 286 I CA -2.874 58.203 61.300 -0.371 0.000 1.387 286 I CB 0.324 37.957 38.000 -0.611 0.000 1.404 286 I HN -0.116 nan 8.210 nan 0.000 0.528 287 P HA -0.140 nan 4.420 nan 0.000 0.261 287 P C 0.022 177.239 177.300 -0.138 0.000 1.165 287 P CA 0.770 63.721 63.100 -0.247 0.000 0.759 287 P CB 0.209 31.700 31.700 -0.349 0.000 0.772 288 H N -0.029 119.081 119.070 0.067 0.000 4.123 288 H HA -0.216 4.346 4.556 0.009 0.000 0.146 288 H C 1.034 176.455 175.328 0.155 0.000 0.800 288 H CA 1.330 57.416 56.048 0.063 0.000 1.256 288 H CB -2.290 27.461 29.762 -0.019 0.000 0.848 288 H HN 0.438 nan 8.280 nan 0.000 0.462 289 F N 2.234 122.301 119.950 0.195 0.000 2.046 289 F HA -0.171 4.357 4.527 0.003 0.000 0.297 289 F C 2.377 178.237 175.800 0.100 0.000 1.123 289 F CA 2.355 60.467 58.000 0.186 0.000 1.199 289 F CB -0.426 38.598 39.000 0.039 0.000 0.972 289 F HN 0.087 nan 8.300 nan 0.000 0.474 290 S N -0.036 115.665 115.700 0.002 0.000 2.469 290 S HA -0.177 4.297 4.470 0.007 0.000 0.238 290 S C 1.578 176.117 174.600 -0.102 0.000 0.998 290 S CA 1.286 59.414 58.200 -0.121 0.000 0.957 290 S CB -0.539 62.668 63.200 0.011 0.000 0.764 290 S HN 0.556 nan 8.310 nan 0.000 0.514 291 E N 0.464 120.647 120.200 -0.029 0.000 2.435 291 E HA 0.102 4.456 4.350 0.007 0.000 0.195 291 E C 0.048 176.619 176.600 -0.048 0.000 1.029 291 E CA 0.048 56.441 56.400 -0.012 0.000 0.865 291 E CB -0.033 29.699 29.700 0.054 0.000 0.833 291 E HN 0.446 nan 8.360 nan 0.000 0.510 292 L N 1.925 123.089 121.223 -0.097 0.000 2.453 292 L HA 0.184 4.529 4.340 0.007 0.000 0.261 292 L C -2.087 174.712 176.870 -0.119 0.000 1.179 292 L CA -2.125 52.655 54.840 -0.101 0.000 0.813 292 L CB 0.046 42.029 42.059 -0.126 0.000 1.110 292 L HN -0.241 nan 8.230 nan 0.000 0.466 293 P HA -0.066 nan 4.420 nan 0.000 0.267 293 P C 0.767 178.016 177.300 -0.085 0.000 1.200 293 P CA -0.006 63.057 63.100 -0.063 0.000 0.772 293 P CB 0.562 32.241 31.700 -0.036 0.000 0.855 294 L N 2.069 123.251 121.223 -0.069 0.000 2.081 294 L HA -0.239 4.105 4.340 0.007 0.000 0.212 294 L C 1.341 178.184 176.870 -0.045 0.000 1.080 294 L CA 1.946 56.746 54.840 -0.067 0.000 0.754 294 L CB -0.369 41.667 42.059 -0.040 0.000 0.893 294 L HN 0.423 nan 8.230 nan 0.000 0.433 295 D N -0.004 120.381 120.400 -0.025 0.000 2.104 295 D HA -0.216 4.428 4.640 0.007 0.000 0.194 295 D C 1.694 177.998 176.300 0.007 0.000 0.994 295 D CA 1.576 55.574 54.000 -0.002 0.000 0.830 295 D CB -0.216 40.586 40.800 0.003 0.000 0.959 295 D HN 0.396 nan 8.370 nan 0.000 0.452 296 D N 0.711 121.107 120.400 -0.008 0.000 2.104 296 D HA -0.136 4.508 4.640 0.007 0.000 0.194 296 D C 2.237 178.552 176.300 0.025 0.000 0.994 296 D CA 0.872 54.880 54.000 0.014 0.000 0.830 296 D CB -0.289 40.513 40.800 0.003 0.000 0.959 296 D HN 0.314 nan 8.370 nan 0.000 0.452 297 Q N 0.008 119.759 119.800 -0.082 0.000 2.061 297 Q HA -0.126 4.218 4.340 0.007 0.000 0.204 297 Q C 2.377 178.478 176.000 0.167 0.000 0.984 297 Q CA 1.125 56.879 55.803 -0.081 0.000 0.846 297 Q CB -0.151 28.346 28.738 -0.402 0.000 0.902 297 Q HN 0.160 nan 8.270 nan 0.000 0.421 298 V N 1.088 121.058 119.914 0.094 0.000 2.287 298 V HA -0.296 3.828 4.120 0.007 0.000 0.248 298 V C 2.163 178.336 176.094 0.131 0.000 1.053 298 V CA 1.743 64.112 62.300 0.115 0.000 1.027 298 V CB -0.564 31.300 31.823 0.067 0.000 0.646 298 V HN 0.356 nan 8.190 nan 0.000 0.447 299 I N -0.448 120.188 120.570 0.110 0.000 2.099 299 I HA -0.294 3.881 4.170 0.007 0.000 0.239 299 I C 2.384 178.587 176.117 0.143 0.000 1.066 299 I CA 1.835 63.203 61.300 0.113 0.000 1.324 299 I CB -0.410 37.644 38.000 0.091 0.000 1.037 299 I HN 0.251 nan 8.210 nan 0.000 0.401 300 L N 0.108 121.432 121.223 0.168 0.000 2.042 300 L HA -0.253 4.091 4.340 0.007 0.000 0.210 300 L C 2.535 179.505 176.870 0.168 0.000 1.076 300 L CA 1.387 56.333 54.840 0.175 0.000 0.749 300 L CB -0.592 41.610 42.059 0.238 0.000 0.893 300 L HN 0.321 nan 8.230 nan 0.000 0.432 301 L N -0.998 120.354 121.223 0.214 0.000 2.156 301 L HA -0.138 4.207 4.340 0.007 0.000 0.208 301 L C 2.919 179.934 176.870 0.242 0.000 1.095 301 L CA 0.789 55.749 54.840 0.200 0.000 0.770 301 L CB -0.418 41.773 42.059 0.221 0.000 0.914 301 L HN 0.247 nan 8.230 nan 0.000 0.439 302 R N -0.013 120.622 120.500 0.225 0.000 2.075 302 R HA -0.114 4.230 4.340 0.007 0.000 0.232 302 R C 2.312 178.812 176.300 0.334 0.000 1.126 302 R CA 1.400 57.664 56.100 0.274 0.000 0.963 302 R CB -0.318 30.094 30.300 0.187 0.000 0.858 302 R HN 0.324 nan 8.270 nan 0.000 0.435 303 A N -0.078 122.862 122.820 0.200 0.000 1.865 303 A HA -0.114 4.210 4.320 0.007 0.000 0.217 303 A C 1.920 179.536 177.584 0.053 0.000 1.191 303 A CA 1.993 54.105 52.037 0.125 0.000 0.623 303 A CB -0.753 18.304 19.000 0.095 0.000 0.826 303 A HN 0.469 nan 8.150 nan 0.000 0.444 304 G N -1.491 107.334 108.800 0.042 0.000 3.575 304 G HA2 0.209 4.174 3.960 0.007 0.000 0.273 304 G HA3 0.209 4.174 3.960 0.007 0.000 0.273 304 G C 1.017 175.850 174.900 -0.110 0.000 1.053 304 G CA 0.402 45.459 45.100 -0.072 0.000 0.803 304 G HN 0.750 nan 8.290 nan 0.000 0.528 305 W N 2.078 123.342 121.300 -0.061 0.000 2.325 305 W HA -0.246 4.418 4.660 0.007 0.000 0.299 305 W C 1.375 177.825 176.519 -0.115 0.000 1.215 305 W CA 1.136 58.419 57.345 -0.104 0.000 1.244 305 W CB -0.869 28.520 29.460 -0.120 0.000 1.140 305 W HN 0.478 nan 8.180 nan 0.000 0.523 306 N N 0.548 118.493 118.700 -1.257 0.000 2.270 306 N HA -0.187 4.558 4.740 0.007 0.000 0.181 306 N C 1.640 176.845 175.510 -0.508 0.000 1.016 306 N CA 1.493 53.862 53.050 -1.134 0.000 0.870 306 N CB -0.748 36.845 38.487 -1.490 0.000 0.979 306 N HN 0.265 nan 8.380 nan 0.000 0.431 307 E N 0.847 120.800 120.200 -0.412 0.000 2.046 307 E HA -0.073 4.281 4.350 0.007 0.000 0.190 307 E C 2.089 178.526 176.600 -0.272 0.000 0.982 307 E CA 0.922 57.147 56.400 -0.290 0.000 0.800 307 E CB -0.098 29.468 29.700 -0.225 0.000 0.756 307 E HN 0.387 nan 8.360 nan 0.000 0.449 308 L N 0.526 121.597 121.223 -0.253 0.000 2.012 308 L HA -0.242 4.102 4.340 0.007 0.000 0.210 308 L C 2.550 179.246 176.870 -0.290 0.000 1.073 308 L CA 0.772 55.436 54.840 -0.294 0.000 0.748 308 L CB -0.471 41.419 42.059 -0.281 0.000 0.891 308 L HN 0.149 nan 8.230 nan 0.000 0.431 309 L N -0.283 120.833 121.223 -0.179 0.000 2.017 309 L HA -0.209 4.135 4.340 0.007 0.000 0.208 309 L C 2.358 179.176 176.870 -0.086 0.000 1.073 309 L CA 1.743 56.539 54.840 -0.072 0.000 0.745 309 L CB -0.391 41.723 42.059 0.092 0.000 0.894 309 L HN 0.104 nan 8.230 nan 0.000 0.432 310 I N -1.145 119.303 120.570 -0.203 0.000 2.142 310 I HA -0.342 3.832 4.170 0.007 0.000 0.240 310 I C 2.562 178.215 176.117 -0.774 0.000 1.078 310 I CA 1.287 62.263 61.300 -0.540 0.000 1.343 310 I CB -0.597 37.169 38.000 -0.390 0.000 1.046 310 I HN 0.261 nan 8.210 nan 0.000 0.405 311 A N -0.189 122.352 122.820 -0.466 0.000 1.948 311 A HA -0.231 4.093 4.320 0.007 0.000 0.220 311 A C 2.474 179.850 177.584 -0.346 0.000 1.177 311 A CA 2.379 54.186 52.037 -0.383 0.000 0.636 311 A CB -0.702 18.123 19.000 -0.292 0.000 0.815 311 A HN 0.401 nan 8.150 nan 0.000 0.449 312 S N -0.778 114.726 115.700 -0.328 0.000 2.345 312 S HA -0.063 4.411 4.470 0.007 0.000 0.219 312 S C 1.651 176.187 174.600 -0.107 0.000 1.031 312 S CA 1.470 59.532 58.200 -0.229 0.000 0.984 312 S CB -0.512 62.545 63.200 -0.239 0.000 0.874 312 S HN 0.862 nan 8.310 nan 0.000 0.451 313 F N 3.007 122.884 119.950 -0.121 0.000 2.293 313 F HA 0.022 4.552 4.527 0.006 0.000 0.300 313 F C 2.129 177.862 175.800 -0.111 0.000 1.086 313 F CA 1.058 58.994 58.000 -0.107 0.000 1.375 313 F CB -1.300 37.632 39.000 -0.113 0.000 1.045 313 F HN 0.198 nan 8.300 nan 0.000 0.516 314 S N -0.836 114.531 115.700 -0.554 0.000 2.406 314 S HA -0.229 4.245 4.470 0.007 0.000 0.228 314 S C 2.079 176.587 174.600 -0.152 0.000 1.020 314 S CA 1.154 59.115 58.200 -0.398 0.000 0.965 314 S CB -1.234 61.611 63.200 -0.592 0.000 0.798 314 S HN 0.676 nan 8.310 nan 0.000 0.488 315 H N 1.939 120.888 119.070 -0.201 0.000 2.502 315 H HA 0.187 4.748 4.556 0.008 0.000 0.283 315 H C 2.247 177.531 175.328 -0.074 0.000 1.015 315 H CA 1.124 57.096 56.048 -0.127 0.000 1.298 315 H CB -0.135 29.549 29.762 -0.129 0.000 1.411 315 H HN 0.476 nan 8.280 nan 0.000 0.556 316 R N 0.042 120.597 120.500 0.092 0.000 2.193 316 R HA 0.001 4.346 4.340 0.007 0.000 0.213 316 R C 1.359 177.657 176.300 -0.004 0.000 1.055 316 R CA 1.008 57.148 56.100 0.067 0.000 0.995 316 R CB 0.213 30.550 30.300 0.062 0.000 0.893 316 R HN 0.060 nan 8.270 nan 0.000 0.459 317 S N 0.721 116.407 115.700 -0.024 0.000 2.593 317 S HA 0.099 4.573 4.470 0.007 0.000 0.217 317 S C 1.558 176.110 174.600 -0.080 0.000 0.966 317 S CA 0.084 58.250 58.200 -0.056 0.000 0.914 317 S CB -0.006 63.174 63.200 -0.033 0.000 0.776 317 S HN 0.302 nan 8.310 nan 0.000 0.523 318 I N 1.827 122.323 120.570 -0.124 0.000 2.381 318 I HA -0.308 3.866 4.170 0.007 0.000 0.255 318 I C 2.577 178.650 176.117 -0.074 0.000 1.140 318 I CA 1.233 62.450 61.300 -0.138 0.000 1.404 318 I CB -0.483 37.379 38.000 -0.230 0.000 1.075 318 I HN 0.315 nan 8.210 nan 0.000 0.433 319 A N 0.380 123.173 122.820 -0.046 0.000 1.854 319 A HA -0.021 4.303 4.320 0.007 0.000 0.214 319 A C 1.514 179.112 177.584 0.023 0.000 1.192 319 A CA 0.586 52.620 52.037 -0.004 0.000 0.611 319 A CB -0.755 18.255 19.000 0.017 0.000 0.832 319 A HN 0.156 nan 8.150 nan 0.000 0.442 320 V N 0.276 120.205 119.914 0.025 0.000 3.178 320 V HA 0.119 4.243 4.120 0.007 0.000 0.306 320 V C 1.249 177.377 176.094 0.058 0.000 1.107 320 V CA 0.750 63.092 62.300 0.069 0.000 1.195 320 V CB 0.897 32.728 31.823 0.013 0.000 0.993 320 V HN 0.702 nan 8.190 nan 0.000 0.493 321 K N 2.656 123.125 120.400 0.114 0.000 2.401 321 K HA 0.057 4.381 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 1.327 57.683 56.287 0.114 0.000 1.146 321 K CB -0.273 32.328 32.500 0.169 0.000 1.600 321 K HN 0.807 nan 8.250 nan 0.000 0.474 322 D N 0.887 121.392 120.400 0.174 0.000 2.551 322 D HA 0.278 4.922 4.640 0.007 0.000 0.223 322 D C -0.016 176.361 176.300 0.127 0.000 1.144 322 D CA 0.403 54.507 54.000 0.174 0.000 1.025 322 D CB 0.033 40.960 40.800 0.212 0.000 1.085 322 D HN 0.534 nan 8.370 nan 0.000 0.506 323 G N 0.209 109.023 108.800 0.024 0.000 2.325 323 G HA2 0.410 4.375 3.960 0.007 0.000 0.295 323 G HA3 0.410 4.375 3.960 0.007 0.000 0.295 323 G C -1.328 173.523 174.900 -0.082 0.000 1.274 323 G CA -0.844 44.246 45.100 -0.016 0.000 0.857 323 G HN 0.274 nan 8.290 nan 0.000 0.499 324 I N -2.232 118.284 120.570 -0.090 0.000 2.785 324 I HA 0.836 5.010 4.170 0.007 0.000 0.302 324 I C -1.151 174.810 176.117 -0.260 0.000 1.069 324 I CA -1.324 59.899 61.300 -0.129 0.000 1.045 324 I CB 2.540 40.477 38.000 -0.106 0.000 1.236 324 I HN 0.572 nan 8.210 nan 0.000 0.429 325 L N 5.658 126.727 121.223 -0.257 0.000 2.277 325 L HA 0.515 4.860 4.340 0.007 0.000 0.284 325 L C -0.688 176.064 176.870 -0.197 0.000 1.028 325 L CA -0.754 53.864 54.840 -0.371 0.000 0.835 325 L CB 1.143 42.997 42.059 -0.341 0.000 1.215 325 L HN 0.624 nan 8.230 nan 0.000 0.425 326 L N 4.275 125.383 121.223 -0.192 0.000 2.426 326 L HA 0.202 4.547 4.340 0.007 0.000 0.271 326 L C 1.615 178.441 176.870 -0.074 0.000 1.169 326 L CA -0.182 54.567 54.840 -0.152 0.000 0.836 326 L CB 1.099 43.071 42.059 -0.145 0.000 1.112 326 L HN 0.747 nan 8.230 nan 0.000 0.465 327 A N 1.481 124.272 122.820 -0.049 0.000 2.245 327 A HA -0.153 4.172 4.320 0.007 0.000 0.217 327 A C 1.891 179.471 177.584 -0.006 0.000 1.171 327 A CA 1.869 53.897 52.037 -0.014 0.000 0.688 327 A CB -0.860 18.141 19.000 0.001 0.000 0.781 327 A HN 0.932 nan 8.150 nan 0.000 0.479 328 T N -5.637 108.909 114.554 -0.014 0.000 3.065 328 T HA 0.420 4.775 4.350 0.007 0.000 0.252 328 T C 1.441 176.150 174.700 0.014 0.000 1.099 328 T CA 1.054 63.153 62.100 -0.001 0.000 1.063 328 T CB 0.348 69.212 68.868 -0.008 0.000 0.948 328 T HN 1.558 nan 8.240 nan 0.000 0.506 329 G N 1.144 109.957 108.800 0.021 0.000 2.238 329 G HA2 -0.157 3.807 3.960 0.007 0.000 0.217 329 G HA3 -0.157 3.807 3.960 0.007 0.000 0.217 329 G C -0.063 174.910 174.900 0.123 0.000 0.996 329 G CA -0.143 44.993 45.100 0.061 0.000 0.632 329 G HN 0.593 nan 8.290 nan 0.000 0.503 330 L N 0.981 122.256 121.223 0.087 0.000 2.436 330 L HA 0.665 5.009 4.340 0.007 0.000 0.265 330 L C 0.873 177.848 176.870 0.175 0.000 1.168 330 L CA -0.842 54.080 54.840 0.137 0.000 0.815 330 L CB 0.547 42.642 42.059 0.060 0.000 1.109 330 L HN 0.150 nan 8.230 nan 0.000 0.462 331 H N -0.002 119.085 119.070 0.027 0.000 2.595 331 H HA 0.717 5.277 4.556 0.007 0.000 0.346 331 H C -0.898 174.452 175.328 0.038 0.000 1.181 331 H CA -0.620 55.442 56.048 0.023 0.000 1.242 331 H CB 1.996 31.814 29.762 0.093 0.000 1.652 331 H HN 0.171 nan 8.280 nan 0.000 0.548 332 V N 1.878 121.840 119.914 0.081 0.000 2.655 332 V HA 0.215 4.339 4.120 0.007 0.000 0.301 332 V C -0.890 175.226 176.094 0.035 0.000 1.082 332 V CA -0.795 61.563 62.300 0.097 0.000 0.899 332 V CB 1.231 33.120 31.823 0.111 0.000 1.014 332 V HN 0.780 nan 8.190 nan 0.000 0.429 333 H N 1.691 120.790 119.070 0.047 0.000 2.595 333 H HA 0.592 5.153 4.556 0.007 0.000 0.346 333 H C 1.043 176.287 175.328 -0.140 0.000 1.181 333 H CA -0.513 55.569 56.048 0.056 0.000 1.242 333 H CB 1.156 30.948 29.762 0.050 0.000 1.652 333 H HN 0.596 nan 8.280 nan 0.000 0.548 334 R N 1.309 121.887 120.500 0.130 0.000 2.196 334 R HA -0.316 4.029 4.340 0.007 0.000 0.244 334 R C 1.497 177.763 176.300 -0.057 0.000 1.121 334 R CA 2.735 58.864 56.100 0.049 0.000 0.930 334 R CB -0.591 29.774 30.300 0.107 0.000 0.890 334 R HN 0.944 nan 8.270 nan 0.000 0.435 335 N N -1.038 117.621 118.700 -0.067 0.000 2.104 335 N HA -0.154 4.590 4.740 0.007 0.000 0.190 335 N C 1.588 177.075 175.510 -0.038 0.000 1.024 335 N CA 1.472 54.469 53.050 -0.088 0.000 0.853 335 N CB -0.338 38.104 38.487 -0.075 0.000 1.008 335 N HN 0.101 nan 8.380 nan 0.000 0.424 336 S N 0.846 116.506 115.700 -0.067 0.000 2.374 336 S HA -0.163 4.311 4.470 0.007 0.000 0.227 336 S C 2.268 176.786 174.600 -0.136 0.000 1.037 336 S CA 1.238 59.389 58.200 -0.081 0.000 1.024 336 S CB -0.509 62.651 63.200 -0.067 0.000 0.861 336 S HN 0.631 nan 8.310 nan 0.000 0.456 337 A N 1.167 123.801 122.820 -0.311 0.000 1.898 337 A HA -0.117 4.207 4.320 0.007 0.000 0.216 337 A C 1.804 179.326 177.584 -0.103 0.000 1.181 337 A CA 1.662 53.485 52.037 -0.357 0.000 0.620 337 A CB -0.864 17.581 19.000 -0.925 0.000 0.819 337 A HN 0.512 nan 8.150 nan 0.000 0.442 338 H N 0.092 119.076 119.070 -0.143 0.000 2.290 338 H HA -0.059 4.501 4.556 0.007 0.000 0.298 338 H C 2.512 177.828 175.328 -0.020 0.000 1.087 338 H CA 1.936 57.957 56.048 -0.046 0.000 1.291 338 H CB -0.284 29.457 29.762 -0.034 0.000 1.369 338 H HN 0.446 nan 8.280 nan 0.000 0.492 339 S N -0.210 115.551 115.700 0.101 0.000 2.440 339 S HA -0.120 4.354 4.470 0.007 0.000 0.238 339 S C 2.118 176.745 174.600 0.045 0.000 1.010 339 S CA 0.800 59.033 58.200 0.056 0.000 0.972 339 S CB -0.192 63.024 63.200 0.027 0.000 0.774 339 S HN 0.569 nan 8.310 nan 0.000 0.501 340 A N 0.248 123.088 122.820 0.033 0.000 2.251 340 A HA 0.517 4.841 4.320 0.007 0.000 0.209 340 A C 1.669 179.323 177.584 0.117 0.000 1.187 340 A CA 0.678 52.748 52.037 0.053 0.000 0.823 340 A CB -0.642 18.361 19.000 0.006 0.000 0.846 340 A HN 0.833 nan 8.150 nan 0.000 0.486 341 G N -1.099 107.747 108.800 0.077 0.000 2.148 341 G HA2 -0.229 3.735 3.960 0.007 0.000 0.254 341 G HA3 -0.229 3.735 3.960 0.007 0.000 0.254 341 G C 0.701 175.665 174.900 0.107 0.000 0.981 341 G CA 0.864 46.007 45.100 0.072 0.000 0.670 341 G HN 1.634 nan 8.290 nan 0.000 0.528 342 V N -1.901 118.077 119.914 0.107 0.000 3.043 342 V HA 0.726 4.850 4.120 0.007 0.000 0.357 342 V C 1.348 177.460 176.094 0.030 0.000 1.372 342 V CA 0.420 62.827 62.300 0.178 0.000 1.214 342 V CB -0.094 31.881 31.823 0.252 0.000 1.224 342 V HN 0.950 nan 8.190 nan 0.000 0.507 343 G N -0.402 108.283 108.800 -0.192 0.000 2.529 343 G HA2 0.461 4.425 3.960 0.007 0.000 0.277 343 G HA3 0.461 4.425 3.960 0.007 0.000 0.277 343 G C 1.080 175.877 174.900 -0.171 0.000 1.383 343 G CA 0.602 45.438 45.100 -0.441 0.000 1.050 343 G HN 1.561 nan 8.290 nan 0.000 0.526 344 A N -1.116 121.633 122.820 -0.118 0.000 1.344 344 A HA -0.272 4.052 4.320 0.007 0.000 0.222 344 A C 2.080 179.683 177.584 0.032 0.000 0.364 344 A CA 2.036 54.070 52.037 -0.005 0.000 1.096 344 A CB -1.671 17.318 19.000 -0.018 0.000 1.468 344 A HN 1.371 nan 8.150 nan 0.000 0.722 345 I N -1.151 119.429 120.570 0.016 0.000 2.617 345 I HA 0.014 4.188 4.170 0.007 0.000 0.256 345 I C 1.992 178.130 176.117 0.034 0.000 1.167 345 I CA 2.473 63.753 61.300 -0.033 0.000 1.469 345 I CB -0.554 37.320 38.000 -0.209 0.000 1.098 345 I HN 0.608 nan 8.210 nan 0.000 0.436 346 F N 2.000 121.920 119.950 -0.050 0.000 2.234 346 F HA -0.131 4.400 4.527 0.007 0.000 0.296 346 F C 1.822 177.638 175.800 0.027 0.000 1.089 346 F CA 1.549 59.550 58.000 0.001 0.000 1.343 346 F CB -0.229 38.778 39.000 0.012 0.000 1.040 346 F HN 0.086 nan 8.300 nan 0.000 0.498 347 D N -0.312 120.275 120.400 0.312 0.000 2.183 347 D HA -0.065 4.579 4.640 0.007 0.000 0.203 347 D C 2.157 178.500 176.300 0.072 0.000 0.969 347 D CA 0.991 55.130 54.000 0.231 0.000 0.842 347 D CB -0.135 40.809 40.800 0.240 0.000 0.957 347 D HN 0.227 nan 8.370 nan 0.000 0.484 348 R N -0.149 120.367 120.500 0.026 0.000 2.200 348 R HA 0.061 4.405 4.340 0.007 0.000 0.208 348 R C 1.896 178.153 176.300 -0.072 0.000 1.033 348 R CA 0.114 56.202 56.100 -0.019 0.000 1.000 348 R CB 0.115 30.401 30.300 -0.022 0.000 0.906 348 R HN 0.078 nan 8.270 nan 0.000 0.462 349 V N 1.189 121.036 119.914 -0.113 0.000 2.358 349 V HA -0.207 3.918 4.120 0.007 0.000 0.246 349 V C 2.126 178.108 176.094 -0.186 0.000 1.047 349 V CA 1.546 63.736 62.300 -0.183 0.000 1.035 349 V CB -0.235 31.443 31.823 -0.241 0.000 0.658 349 V HN 0.309 nan 8.190 nan 0.000 0.452 350 L N 0.357 121.476 121.223 -0.173 0.000 2.131 350 L HA -0.146 4.198 4.340 0.007 0.000 0.210 350 L C 2.585 179.412 176.870 -0.071 0.000 1.092 350 L CA 2.107 56.876 54.840 -0.119 0.000 0.759 350 L CB -0.756 41.277 42.059 -0.043 0.000 0.903 350 L HN 0.610 nan 8.230 nan 0.000 0.435 351 T N -5.016 109.507 114.554 -0.052 0.000 3.034 351 T HA 0.035 4.389 4.350 0.007 0.000 0.248 351 T C 1.582 176.248 174.700 -0.057 0.000 1.040 351 T CA -0.026 62.050 62.100 -0.041 0.000 1.107 351 T CB 0.146 69.004 68.868 -0.016 0.000 0.932 351 T HN 0.100 nan 8.240 nan 0.000 0.474 352 E N 0.924 121.081 120.200 -0.072 0.000 2.385 352 E HA 0.295 4.649 4.350 0.007 0.000 0.194 352 E C 1.767 178.305 176.600 -0.103 0.000 1.013 352 E CA 0.363 56.716 56.400 -0.079 0.000 0.866 352 E CB 0.288 29.941 29.700 -0.079 0.000 0.832 352 E HN 0.538 nan 8.360 nan 0.000 0.500 353 L N -0.962 120.184 121.223 -0.128 0.000 2.919 353 L HA 0.098 4.443 4.340 0.007 0.000 0.169 353 L C 2.200 178.983 176.870 -0.146 0.000 1.228 353 L CA 0.132 54.879 54.840 -0.155 0.000 0.862 353 L CB -0.642 41.282 42.059 -0.226 0.000 1.313 353 L HN -0.152 nan 8.230 nan 0.000 0.526 354 V N 0.027 119.847 119.914 -0.158 0.000 2.214 354 V HA -0.325 3.799 4.120 0.007 0.000 0.244 354 V C 2.653 178.681 176.094 -0.110 0.000 1.045 354 V CA 2.380 64.596 62.300 -0.140 0.000 0.993 354 V CB -0.798 30.948 31.823 -0.128 0.000 0.633 354 V HN 0.568 nan 8.190 nan 0.000 0.449 355 S N -0.930 114.719 115.700 -0.085 0.000 2.428 355 S HA -0.294 4.180 4.470 0.007 0.000 0.240 355 S C 2.015 176.577 174.600 -0.064 0.000 1.036 355 S CA 1.862 60.025 58.200 -0.062 0.000 1.009 355 S CB -0.285 62.889 63.200 -0.043 0.000 0.803 355 S HN 0.480 nan 8.310 nan 0.000 0.486 356 K N 0.205 120.560 120.400 -0.075 0.000 2.211 356 K HA 0.221 4.545 4.320 0.007 0.000 0.201 356 K C 2.079 178.634 176.600 -0.074 0.000 1.052 356 K CA 0.830 57.075 56.287 -0.069 0.000 0.973 356 K CB -0.334 32.124 32.500 -0.071 0.000 0.766 356 K HN 0.527 nan 8.250 nan 0.000 0.466 357 M N -0.045 119.500 119.600 -0.092 0.000 2.200 357 M HA -0.061 4.423 4.480 0.007 0.000 0.265 357 M C 2.301 178.532 176.300 -0.115 0.000 1.066 357 M CA 1.181 56.422 55.300 -0.099 0.000 1.127 357 M CB -0.241 32.279 32.600 -0.133 0.000 1.379 357 M HN 0.029 nan 8.290 nan 0.000 0.420 358 R N 1.095 121.526 120.500 -0.116 0.000 2.070 358 R HA -0.177 4.167 4.340 0.007 0.000 0.233 358 R C 1.427 177.688 176.300 -0.064 0.000 1.137 358 R CA 2.323 58.365 56.100 -0.097 0.000 0.945 358 R CB -0.257 29.996 30.300 -0.079 0.000 0.845 358 R HN 0.205 nan 8.270 nan 0.000 0.430 359 D N 0.909 121.276 120.400 -0.055 0.000 2.127 359 D HA -0.246 4.398 4.640 0.007 0.000 0.190 359 D C 1.811 178.085 176.300 -0.043 0.000 1.000 359 D CA 2.372 56.347 54.000 -0.042 0.000 0.839 359 D CB -0.217 40.558 40.800 -0.041 0.000 0.955 359 D HN 0.515 nan 8.370 nan 0.000 0.446 360 M N -0.967 118.601 119.600 -0.054 0.000 2.563 360 M HA 0.193 4.677 4.480 0.007 0.000 0.231 360 M C -0.448 175.812 176.300 -0.067 0.000 1.136 360 M CA 0.309 55.568 55.300 -0.067 0.000 1.026 360 M CB 0.069 32.620 32.600 -0.081 0.000 1.597 360 M HN -0.175 nan 8.290 nan 0.000 0.495 361 Q N 2.261 122.035 119.800 -0.044 0.000 2.435 361 Q HA -0.155 4.189 4.340 0.007 0.000 0.312 361 Q C -0.150 175.867 176.000 0.028 0.000 1.333 361 Q CA 0.938 56.733 55.803 -0.013 0.000 0.883 361 Q CB -1.845 26.907 28.738 0.023 0.000 1.170 361 Q HN 0.891 nan 8.270 nan 0.000 0.443 362 M N -0.375 119.242 119.600 0.029 0.000 2.248 362 M HA 0.255 4.739 4.480 0.007 0.000 0.345 362 M C 0.120 176.582 176.300 0.271 0.000 1.243 362 M CA 0.207 55.575 55.300 0.113 0.000 1.090 362 M CB 0.447 33.109 32.600 0.102 0.000 1.683 362 M HN 0.164 nan 8.290 nan 0.000 0.450 363 D N 2.623 123.178 120.400 0.258 0.000 2.340 363 D HA 0.261 4.905 4.640 0.007 0.000 0.251 363 D C 0.076 176.431 176.300 0.091 0.000 1.080 363 D CA -0.806 53.343 54.000 0.249 0.000 0.971 363 D CB 0.854 41.822 40.800 0.281 0.000 1.137 363 D HN 0.706 nan 8.370 nan 0.000 0.475 364 K N -0.430 119.983 120.400 0.021 0.000 2.362 364 K HA -0.139 4.186 4.320 0.007 0.000 0.202 364 K C 1.461 177.995 176.600 -0.110 0.000 1.045 364 K CA 1.451 57.659 56.287 -0.132 0.000 0.936 364 K CB -0.321 32.148 32.500 -0.051 0.000 0.747 364 K HN 0.477 nan 8.250 nan 0.000 0.467 365 T N 0.770 115.269 114.554 -0.093 0.000 2.894 365 T HA -0.064 4.290 4.350 0.007 0.000 0.258 365 T C 1.564 176.145 174.700 -0.199 0.000 1.043 365 T CA 0.926 62.904 62.100 -0.203 0.000 1.141 365 T CB -0.004 68.593 68.868 -0.452 0.000 0.873 365 T HN 0.285 nan 8.240 nan 0.000 0.449 366 E N 0.684 120.808 120.200 -0.127 0.000 2.072 366 E HA -0.050 4.304 4.350 0.007 0.000 0.191 366 E C 2.061 178.635 176.600 -0.042 0.000 0.985 366 E CA 0.565 56.945 56.400 -0.033 0.000 0.801 366 E CB -0.207 29.540 29.700 0.078 0.000 0.750 366 E HN 0.172 nan 8.360 nan 0.000 0.452 367 L N 0.677 121.835 121.223 -0.109 0.000 1.970 367 L HA -0.125 4.219 4.340 0.007 0.000 0.212 367 L C 2.236 179.031 176.870 -0.124 0.000 1.071 367 L CA 2.441 57.168 54.840 -0.189 0.000 0.751 367 L CB -1.053 40.715 42.059 -0.485 0.000 0.889 367 L HN 0.143 nan 8.230 nan 0.000 0.432 368 G N -1.519 107.234 108.800 -0.079 0.000 2.442 368 G HA2 -0.290 3.674 3.960 0.007 0.000 0.219 368 G HA3 -0.290 3.674 3.960 0.007 0.000 0.219 368 G C 1.583 176.557 174.900 0.123 0.000 1.141 368 G CA 1.087 46.236 45.100 0.082 0.000 0.763 368 G HN 0.568 nan 8.290 nan 0.000 0.554 369 C N -0.041 119.285 119.300 0.044 0.000 2.457 369 C HA 0.176 4.640 4.460 0.007 0.000 0.278 369 C C 2.884 177.924 174.990 0.083 0.000 1.309 369 C CA 0.268 59.330 59.018 0.072 0.000 1.735 369 C CB -0.933 26.843 27.740 0.060 0.000 1.992 369 C HN 0.438 nan 8.230 nan 0.000 0.493 370 L N 0.300 121.548 121.223 0.041 0.000 2.005 370 L HA -0.134 4.210 4.340 0.007 0.000 0.207 370 L C 2.917 179.790 176.870 0.004 0.000 1.072 370 L CA 1.500 56.352 54.840 0.019 0.000 0.744 370 L CB -0.687 41.356 42.059 -0.027 0.000 0.895 370 L HN 0.321 nan 8.230 nan 0.000 0.433 371 R N -0.003 120.481 120.500 -0.025 0.000 2.105 371 R HA -0.163 4.182 4.340 0.007 0.000 0.239 371 R C 2.333 178.705 176.300 0.120 0.000 1.135 371 R CA 1.376 57.439 56.100 -0.061 0.000 0.967 371 R CB -0.538 29.587 30.300 -0.291 0.000 0.861 371 R HN 0.372 nan 8.270 nan 0.000 0.442 372 A N 1.392 124.349 122.820 0.228 0.000 1.898 372 A HA -0.114 4.210 4.320 0.007 0.000 0.216 372 A C 2.176 179.814 177.584 0.090 0.000 1.181 372 A CA 1.027 53.157 52.037 0.156 0.000 0.620 372 A CB -0.402 18.705 19.000 0.178 0.000 0.819 372 A HN 0.154 nan 8.150 nan 0.000 0.442 373 I N -0.418 120.204 120.570 0.088 0.000 2.179 373 I HA -0.230 3.944 4.170 0.007 0.000 0.242 373 I C 2.384 178.521 176.117 0.032 0.000 1.088 373 I CA 1.283 62.605 61.300 0.037 0.000 1.357 373 I CB -0.414 37.592 38.000 0.011 0.000 1.051 373 I HN 0.156 nan 8.210 nan 0.000 0.409 374 V N 0.932 120.848 119.914 0.004 0.000 2.324 374 V HA -0.304 3.820 4.120 0.007 0.000 0.250 374 V C 2.432 178.501 176.094 -0.042 0.000 1.060 374 V CA 1.938 64.223 62.300 -0.026 0.000 1.042 374 V CB -0.632 31.149 31.823 -0.071 0.000 0.650 374 V HN 0.389 nan 8.190 nan 0.000 0.450 375 L N -0.641 120.524 121.223 -0.097 0.000 2.046 375 L HA -0.022 4.322 4.340 0.007 0.000 0.208 375 L C 1.051 177.786 176.870 -0.224 0.000 1.077 375 L CA 1.696 56.405 54.840 -0.217 0.000 0.747 375 L CB -0.565 41.246 42.059 -0.413 0.000 0.896 375 L HN 0.251 nan 8.230 nan 0.000 0.432 376 F N 1.561 121.539 119.950 0.047 0.000 2.605 376 F HA 0.273 4.803 4.527 0.005 0.000 0.352 376 F C 0.561 176.377 175.800 0.026 0.000 1.236 376 F CA -0.563 57.463 58.000 0.043 0.000 1.267 376 F CB -1.025 37.980 39.000 0.008 0.000 1.632 376 F HN 0.089 nan 8.300 nan 0.000 0.639 377 N N 3.791 122.597 118.700 0.177 0.000 2.501 377 N HA 0.254 4.999 4.740 0.007 0.000 0.245 377 N C -2.039 173.542 175.510 0.118 0.000 0.974 377 N CA -2.161 50.962 53.050 0.122 0.000 0.941 377 N CB 1.780 40.315 38.487 0.079 0.000 1.122 377 N HN 0.047 nan 8.380 nan 0.000 0.507 378 P HA -0.045 nan 4.420 nan 0.000 0.221 378 P C 0.276 177.618 177.300 0.070 0.000 1.145 378 P CA 0.999 64.151 63.100 0.086 0.000 0.795 378 P CB 0.429 32.173 31.700 0.073 0.000 0.775 379 D N -1.195 119.245 120.400 0.067 0.000 2.349 379 D HA 0.029 4.673 4.640 0.007 0.000 0.224 379 D C 0.263 176.596 176.300 0.054 0.000 1.029 379 D CA 0.539 54.572 54.000 0.055 0.000 0.879 379 D CB -0.077 40.752 40.800 0.048 0.000 0.906 379 D HN 0.160 nan 8.370 nan 0.000 0.528 380 S N 1.097 116.836 115.700 0.064 0.000 2.560 380 S HA 0.071 4.545 4.470 0.007 0.000 0.284 380 S C 0.579 175.214 174.600 0.059 0.000 1.327 380 S CA -0.066 58.174 58.200 0.066 0.000 1.055 380 S CB 1.362 64.611 63.200 0.081 0.000 0.868 380 S HN 0.052 nan 8.310 nan 0.000 0.506 381 K N 0.971 121.403 120.400 0.054 0.000 2.185 381 K HA 0.466 4.790 4.320 0.007 0.000 0.271 381 K C 1.251 177.879 176.600 0.047 0.000 1.013 381 K CA 0.248 56.563 56.287 0.046 0.000 0.943 381 K CB 0.765 33.289 32.500 0.041 0.000 0.998 381 K HN 0.877 nan 8.250 nan 0.000 0.468 382 G N 1.010 109.834 108.800 0.040 0.000 2.213 382 G HA2 -0.230 3.734 3.960 0.007 0.000 0.236 382 G HA3 -0.230 3.734 3.960 0.007 0.000 0.236 382 G C -0.110 174.812 174.900 0.036 0.000 0.991 382 G CA -0.472 44.650 45.100 0.037 0.000 0.629 382 G HN 0.398 nan 8.290 nan 0.000 0.517 383 L N 2.207 123.456 121.223 0.043 0.000 2.593 383 L HA 0.313 4.657 4.340 0.007 0.000 0.287 383 L C 2.188 179.076 176.870 0.031 0.000 1.243 383 L CA 1.354 56.221 54.840 0.044 0.000 0.890 383 L CB 1.055 43.147 42.059 0.054 0.000 1.134 383 L HN 0.621 nan 8.230 nan 0.000 0.502 384 S N 2.671 118.386 115.700 0.024 0.000 2.371 384 S HA -0.043 4.431 4.470 0.007 0.000 0.224 384 S C 0.867 175.474 174.600 0.012 0.000 1.029 384 S CA 0.716 58.924 58.200 0.014 0.000 0.978 384 S CB -0.087 63.116 63.200 0.005 0.000 0.833 384 S HN 0.711 nan 8.310 nan 0.000 0.466 385 N N 1.281 119.991 118.700 0.016 0.000 2.609 385 N HA 0.396 5.140 4.740 0.007 0.000 0.268 385 N C -2.786 172.737 175.510 0.021 0.000 1.106 385 N CA -1.743 51.314 53.050 0.011 0.000 0.823 385 N CB 1.896 40.382 38.487 -0.001 0.000 1.263 385 N HN -0.025 nan 8.380 nan 0.000 0.533 386 P HA -0.006 nan 4.420 nan 0.000 0.217 386 P C 1.107 178.422 177.300 0.026 0.000 1.150 386 P CA 0.971 64.092 63.100 0.035 0.000 0.832 386 P CB 0.424 32.144 31.700 0.033 0.000 0.787 387 A N 0.159 122.985 122.820 0.011 0.000 1.883 387 A HA -0.266 4.059 4.320 0.007 0.000 0.217 387 A C 2.176 179.748 177.584 -0.020 0.000 1.186 387 A CA 1.792 53.829 52.037 -0.001 0.000 0.624 387 A CB -1.264 17.732 19.000 -0.006 0.000 0.822 387 A HN 0.164 nan 8.150 nan 0.000 0.444 388 E N -0.474 119.710 120.200 -0.027 0.000 2.038 388 E HA -0.151 4.203 4.350 0.007 0.000 0.195 388 E C 2.048 178.605 176.600 -0.073 0.000 1.000 388 E CA 1.489 57.853 56.400 -0.060 0.000 0.803 388 E CB -0.351 29.319 29.700 -0.051 0.000 0.750 388 E HN 0.385 nan 8.360 nan 0.000 0.448 389 V N 1.431 121.340 119.914 -0.008 0.000 2.332 389 V HA -0.287 3.837 4.120 0.007 0.000 0.248 389 V C 2.372 178.465 176.094 -0.002 0.000 1.055 389 V CA 2.148 64.472 62.300 0.041 0.000 1.038 389 V CB -0.561 31.345 31.823 0.138 0.000 0.651 389 V HN 0.267 nan 8.190 nan 0.000 0.450 390 E N 1.134 121.338 120.200 0.006 0.000 2.023 390 E HA -0.229 4.125 4.350 0.007 0.000 0.196 390 E C 2.161 178.741 176.600 -0.033 0.000 1.003 390 E CA 2.055 58.462 56.400 0.012 0.000 0.809 390 E CB -0.688 29.027 29.700 0.024 0.000 0.755 390 E HN 0.465 nan 8.360 nan 0.000 0.449 391 A N 0.701 123.484 122.820 -0.063 0.000 1.892 391 A HA -0.185 4.139 4.320 0.007 0.000 0.218 391 A C 2.455 179.939 177.584 -0.166 0.000 1.188 391 A CA 1.814 53.797 52.037 -0.089 0.000 0.631 391 A CB -0.965 17.977 19.000 -0.098 0.000 0.822 391 A HN 0.378 nan 8.150 nan 0.000 0.447 392 L N -1.148 119.902 121.223 -0.288 0.000 2.012 392 L HA -0.219 4.125 4.340 0.007 0.000 0.210 392 L C 2.859 179.462 176.870 -0.445 0.000 1.073 392 L CA 1.873 56.413 54.840 -0.500 0.000 0.748 392 L CB -0.559 40.901 42.059 -0.999 0.000 0.891 392 L HN 0.481 nan 8.230 nan 0.000 0.431 393 R N 0.517 120.819 120.500 -0.330 0.000 2.091 393 R HA -0.187 4.158 4.340 0.007 0.000 0.238 393 R C 2.035 178.124 176.300 -0.352 0.000 1.136 393 R CA 1.619 57.572 56.100 -0.245 0.000 0.959 393 R CB -0.158 30.067 30.300 -0.125 0.000 0.856 393 R HN 0.436 nan 8.270 nan 0.000 0.437 394 E N 0.251 120.377 120.200 -0.123 0.000 2.204 394 E HA -0.179 4.176 4.350 0.007 0.000 0.195 394 E C 1.906 178.547 176.600 0.068 0.000 0.990 394 E CA 1.032 57.494 56.400 0.103 0.000 0.821 394 E CB 0.094 29.881 29.700 0.145 0.000 0.750 394 E HN 0.407 nan 8.360 nan 0.000 0.477 395 K N 0.328 120.704 120.400 -0.040 0.000 2.103 395 K HA -0.061 4.263 4.320 0.007 0.000 0.204 395 K C 2.165 178.772 176.600 0.012 0.000 1.052 395 K CA 0.775 57.053 56.287 -0.015 0.000 0.945 395 K CB 0.055 32.523 32.500 -0.053 0.000 0.722 395 K HN -0.037 nan 8.250 nan 0.000 0.443 396 V N 0.852 120.744 119.914 -0.037 0.000 2.490 396 V HA -0.241 3.883 4.120 0.007 0.000 0.250 396 V C 1.907 178.078 176.094 0.128 0.000 1.061 396 V CA 1.561 63.874 62.300 0.021 0.000 1.064 396 V CB -0.613 31.214 31.823 0.007 0.000 0.670 396 V HN 0.204 nan 8.190 nan 0.000 0.461 397 Y N 0.824 121.214 120.300 0.150 0.000 2.145 397 Y HA -0.167 4.388 4.550 0.008 0.000 0.286 397 Y C 2.556 178.488 175.900 0.053 0.000 1.145 397 Y CA 0.964 59.197 58.100 0.220 0.000 1.148 397 Y CB -1.338 37.254 38.460 0.220 0.000 0.981 397 Y HN 0.200 nan 8.280 nan 0.000 0.507 398 A N -0.655 122.276 122.820 0.184 0.000 1.858 398 A HA -0.186 4.138 4.320 0.007 0.000 0.216 398 A C 2.511 180.107 177.584 0.020 0.000 1.190 398 A CA 2.169 54.234 52.037 0.048 0.000 0.617 398 A CB -1.136 17.892 19.000 0.046 0.000 0.827 398 A HN 0.391 nan 8.150 nan 0.000 0.443 399 S N -0.645 115.089 115.700 0.057 0.000 2.382 399 S HA -0.137 4.337 4.470 0.007 0.000 0.228 399 S C 1.857 176.514 174.600 0.095 0.000 1.027 399 S CA 1.498 59.735 58.200 0.061 0.000 0.991 399 S CB -0.382 62.851 63.200 0.055 0.000 0.823 399 S HN 0.504 nan 8.310 nan 0.000 0.469 400 L N 1.801 123.099 121.223 0.126 0.000 2.068 400 L HA 0.079 4.423 4.340 0.007 0.000 0.204 400 L C 2.234 179.178 176.870 0.124 0.000 1.076 400 L CA 1.799 56.761 54.840 0.203 0.000 0.753 400 L CB -0.669 41.604 42.059 0.357 0.000 0.910 400 L HN 0.251 nan 8.230 nan 0.000 0.439 401 E N -0.337 119.710 120.200 -0.255 0.000 2.097 401 E HA -0.281 4.073 4.350 0.007 0.000 0.196 401 E C 2.033 178.534 176.600 -0.165 0.000 1.000 401 E CA 1.336 57.354 56.400 -0.636 0.000 0.804 401 E CB -0.186 28.928 29.700 -0.977 0.000 0.740 401 E HN 0.643 nan 8.360 nan 0.000 0.454 402 A N 0.648 123.434 122.820 -0.058 0.000 1.841 402 A HA -0.251 4.074 4.320 0.007 0.000 0.216 402 A C 2.102 179.759 177.584 0.121 0.000 1.199 402 A CA 1.742 53.795 52.037 0.027 0.000 0.621 402 A CB -1.392 17.628 19.000 0.033 0.000 0.835 402 A HN 0.612 nan 8.150 nan 0.000 0.445 403 Y N 0.236 120.563 120.300 0.045 0.000 2.139 403 Y HA -0.367 4.188 4.550 0.008 0.000 0.282 403 Y C 2.550 178.555 175.900 0.176 0.000 1.179 403 Y CA 1.741 59.895 58.100 0.091 0.000 1.161 403 Y CB -0.764 37.753 38.460 0.096 0.000 0.970 403 Y HN 0.397 nan 8.280 nan 0.000 0.511 404 C N 0.437 119.939 119.300 0.336 0.000 2.453 404 C HA -0.130 4.335 4.460 0.007 0.000 0.277 404 C C 2.616 177.720 174.990 0.189 0.000 1.262 404 C CA 1.345 60.564 59.018 0.334 0.000 1.718 404 C CB -0.942 27.013 27.740 0.358 0.000 2.031 404 C HN 0.516 nan 8.230 nan 0.000 0.480 405 K N -0.662 119.805 120.400 0.111 0.000 2.211 405 K HA -0.185 4.139 4.320 0.007 0.000 0.204 405 K C 1.658 178.276 176.600 0.031 0.000 1.047 405 K CA 1.544 57.869 56.287 0.062 0.000 0.935 405 K CB -0.193 32.324 32.500 0.029 0.000 0.728 405 K HN 0.709 nan 8.250 nan 0.000 0.452 406 H N 0.540 119.564 119.070 -0.076 0.000 2.283 406 H HA -0.023 4.537 4.556 0.008 0.000 0.323 406 H C 1.964 177.145 175.328 -0.244 0.000 1.088 406 H CA 1.595 57.557 56.048 -0.142 0.000 1.511 406 H CB 0.030 29.696 29.762 -0.160 0.000 1.473 406 H HN -0.194 nan 8.280 nan 0.000 0.564 407 K N -0.226 120.035 120.400 -0.231 0.000 2.304 407 K HA -0.174 4.150 4.320 0.007 0.000 0.204 407 K C -0.590 175.541 176.600 -0.782 0.000 1.044 407 K CA 1.506 57.435 56.287 -0.596 0.000 0.932 407 K CB -0.231 31.616 32.500 -1.089 0.000 0.735 407 K HN 0.496 nan 8.250 nan 0.000 0.468 408 Y N -0.612 119.610 120.300 -0.129 0.000 2.535 408 Y HA 0.265 4.819 4.550 0.007 0.000 0.351 408 Y C -2.042 173.825 175.900 -0.055 0.000 1.050 408 Y CA -2.190 55.871 58.100 -0.065 0.000 1.168 408 Y CB 1.556 40.011 38.460 -0.007 0.000 1.116 408 Y HN 0.022 nan 8.280 nan 0.000 0.654 409 P HA -0.133 nan 4.420 nan 0.000 0.220 409 P C 0.346 177.660 177.300 0.025 0.000 1.152 409 P CA 1.341 64.436 63.100 -0.008 0.000 0.812 409 P CB 0.472 32.126 31.700 -0.077 0.000 0.792 410 E N -0.174 120.047 120.200 0.035 0.000 2.526 410 E HA -0.041 4.313 4.350 0.007 0.000 0.198 410 E C 0.674 177.305 176.600 0.051 0.000 1.091 410 E CA 0.464 56.886 56.400 0.036 0.000 0.880 410 E CB -0.730 28.990 29.700 0.032 0.000 0.873 410 E HN 0.413 nan 8.360 nan 0.000 0.527 411 Q N 0.253 120.098 119.800 0.075 0.000 2.907 411 Q HA 0.197 4.541 4.340 0.007 0.000 0.262 411 Q C -2.038 174.001 176.000 0.065 0.000 0.997 411 Q CA -1.735 54.104 55.803 0.060 0.000 0.797 411 Q CB 1.330 30.097 28.738 0.049 0.000 1.228 411 Q HN 0.049 nan 8.270 nan 0.000 0.466 412 P HA -0.179 nan 4.420 nan 0.000 0.215 412 P C 1.053 178.395 177.300 0.069 0.000 1.157 412 P CA 1.297 64.428 63.100 0.052 0.000 0.874 412 P CB 0.271 31.992 31.700 0.035 0.000 0.790 413 G N -1.224 107.609 108.800 0.056 0.000 3.233 413 G HA2 -0.038 3.926 3.960 0.007 0.000 0.227 413 G HA3 -0.038 3.926 3.960 0.007 0.000 0.227 413 G C 1.395 176.335 174.900 0.068 0.000 1.175 413 G CA -0.265 44.874 45.100 0.064 0.000 0.781 413 G HN 0.126 nan 8.290 nan 0.000 0.542 414 R N -0.322 120.220 120.500 0.071 0.000 2.096 414 R HA -0.197 4.147 4.340 0.007 0.000 0.240 414 R C 2.043 178.410 176.300 0.111 0.000 1.139 414 R CA 1.662 57.789 56.100 0.046 0.000 0.952 414 R CB -0.416 29.888 30.300 0.007 0.000 0.854 414 R HN 0.338 nan 8.270 nan 0.000 0.436 415 F N 0.989 120.960 119.950 0.034 0.000 2.063 415 F HA -0.255 4.276 4.527 0.006 0.000 0.298 415 F C 2.108 177.923 175.800 0.026 0.000 1.109 415 F CA 1.830 59.861 58.000 0.052 0.000 1.212 415 F CB -0.774 38.264 39.000 0.064 0.000 0.973 415 F HN 0.139 nan 8.300 nan 0.000 0.480 416 A N -0.174 122.613 122.820 -0.054 0.000 1.930 416 A HA -0.213 4.112 4.320 0.007 0.000 0.217 416 A C 2.279 179.769 177.584 -0.156 0.000 1.175 416 A CA 1.716 53.641 52.037 -0.188 0.000 0.627 416 A CB -0.839 18.135 19.000 -0.044 0.000 0.815 416 A HN 0.517 nan 8.150 nan 0.000 0.443 417 K N -0.930 119.420 120.400 -0.083 0.000 2.148 417 K HA -0.073 4.251 4.320 0.007 0.000 0.204 417 K C 1.723 178.268 176.600 -0.092 0.000 1.050 417 K CA 1.050 57.292 56.287 -0.074 0.000 0.942 417 K CB -0.208 32.262 32.500 -0.050 0.000 0.724 417 K HN 0.285 nan 8.250 nan 0.000 0.446 418 L N 1.261 122.421 121.223 -0.105 0.000 2.044 418 L HA -0.050 4.294 4.340 0.007 0.000 0.205 418 L C 1.927 178.720 176.870 -0.129 0.000 1.075 418 L CA 1.490 56.275 54.840 -0.093 0.000 0.747 418 L CB -0.381 41.649 42.059 -0.048 0.000 0.903 418 L HN 0.219 nan 8.230 nan 0.000 0.435 419 L N -1.483 119.607 121.223 -0.222 0.000 2.201 419 L HA -0.216 4.128 4.340 0.007 0.000 0.212 419 L C 2.403 179.191 176.870 -0.136 0.000 1.105 419 L CA 0.638 55.355 54.840 -0.205 0.000 0.775 419 L CB -0.503 41.353 42.059 -0.339 0.000 0.913 419 L HN 0.272 nan 8.230 nan 0.000 0.440 420 L N -0.254 120.893 121.223 -0.127 0.000 2.261 420 L HA -0.204 4.141 4.340 0.007 0.000 0.216 420 L C 2.770 179.592 176.870 -0.080 0.000 1.114 420 L CA 0.753 55.538 54.840 -0.093 0.000 0.777 420 L CB -0.254 41.757 42.059 -0.081 0.000 0.910 420 L HN 0.301 nan 8.230 nan 0.000 0.440 421 R N -0.323 120.127 120.500 -0.084 0.000 2.090 421 R HA -0.081 4.264 4.340 0.007 0.000 0.228 421 R C 2.108 178.360 176.300 -0.081 0.000 1.110 421 R CA 0.872 56.923 56.100 -0.082 0.000 0.973 421 R CB -0.769 29.480 30.300 -0.085 0.000 0.869 421 R HN 0.389 nan 8.270 nan 0.000 0.440 422 L N 0.738 121.918 121.223 -0.073 0.000 1.991 422 L HA -0.238 4.106 4.340 0.007 0.000 0.221 422 L C -0.443 176.391 176.870 -0.061 0.000 1.079 422 L CA 2.073 56.876 54.840 -0.062 0.000 0.778 422 L CB -2.026 40.010 42.059 -0.038 0.000 0.893 422 L HN 0.134 nan 8.230 nan 0.000 0.437 423 P HA -0.187 nan 4.420 nan 0.000 0.215 423 P C 1.481 178.747 177.300 -0.057 0.000 1.157 423 P CA 1.953 65.023 63.100 -0.049 0.000 0.874 423 P CB -0.041 31.633 31.700 -0.044 0.000 0.790 424 A N -0.813 121.969 122.820 -0.065 0.000 1.930 424 A HA -0.151 4.173 4.320 0.007 0.000 0.217 424 A C 2.093 179.624 177.584 -0.089 0.000 1.175 424 A CA 1.256 53.251 52.037 -0.071 0.000 0.627 424 A CB -1.625 17.331 19.000 -0.072 0.000 0.815 424 A HN 0.162 nan 8.150 nan 0.000 0.443 425 L N -0.354 120.808 121.223 -0.102 0.000 2.191 425 L HA -0.081 4.263 4.340 0.007 0.000 0.212 425 L C 2.287 179.085 176.870 -0.121 0.000 1.103 425 L CA 2.220 56.983 54.840 -0.129 0.000 0.769 425 L CB -0.562 41.414 42.059 -0.138 0.000 0.908 425 L HN 0.402 nan 8.230 nan 0.000 0.438 426 R N -0.770 119.674 120.500 -0.093 0.000 2.062 426 R HA -0.061 4.284 4.340 0.007 0.000 0.229 426 R C 2.290 178.545 176.300 -0.074 0.000 1.128 426 R CA 1.873 57.924 56.100 -0.081 0.000 0.960 426 R CB -0.704 29.562 30.300 -0.057 0.000 0.855 426 R HN 0.418 nan 8.270 nan 0.000 0.432 427 S N 0.541 116.204 115.700 -0.063 0.000 2.353 427 S HA -0.118 4.356 4.470 0.007 0.000 0.222 427 S C 1.936 176.498 174.600 -0.062 0.000 1.035 427 S CA 1.609 59.779 58.200 -0.051 0.000 1.025 427 S CB -0.382 62.793 63.200 -0.043 0.000 0.902 427 S HN 0.308 nan 8.310 nan 0.000 0.440 428 I N 1.626 122.147 120.570 -0.083 0.000 2.194 428 I HA -0.200 3.974 4.170 0.007 0.000 0.246 428 I C 2.701 178.751 176.117 -0.112 0.000 1.093 428 I CA 1.249 62.489 61.300 -0.099 0.000 1.355 428 I CB -1.201 36.724 38.000 -0.125 0.000 1.046 428 I HN 0.380 nan 8.210 nan 0.000 0.413 429 G N 1.552 110.274 108.800 -0.130 0.000 2.480 429 G HA2 -0.224 3.740 3.960 0.007 0.000 0.216 429 G HA3 -0.224 3.740 3.960 0.007 0.000 0.216 429 G C 1.681 176.513 174.900 -0.114 0.000 1.200 429 G CA 0.672 45.673 45.100 -0.164 0.000 0.782 429 G HN 0.279 nan 8.290 nan 0.000 0.554 430 L N 0.005 121.186 121.223 -0.069 0.000 2.043 430 L HA -0.153 4.191 4.340 0.007 0.000 0.212 430 L C 2.933 179.817 176.870 0.024 0.000 1.075 430 L CA 1.649 56.481 54.840 -0.014 0.000 0.752 430 L CB -0.346 41.709 42.059 -0.007 0.000 0.891 430 L HN 0.184 nan 8.230 nan 0.000 0.432 431 K N -0.927 119.472 120.400 -0.001 0.000 2.155 431 K HA -0.112 4.212 4.320 0.007 0.000 0.203 431 K C 2.189 178.800 176.600 0.019 0.000 1.052 431 K CA 1.204 57.509 56.287 0.029 0.000 0.948 431 K CB -0.136 32.350 32.500 -0.022 0.000 0.728 431 K HN 0.384 nan 8.250 nan 0.000 0.448 432 C N 0.743 120.017 119.300 -0.045 0.000 2.440 432 C HA -0.025 4.439 4.460 0.007 0.000 0.278 432 C C 2.434 177.474 174.990 0.084 0.000 1.295 432 C CA 0.412 59.411 59.018 -0.032 0.000 1.738 432 C CB -0.650 27.050 27.740 -0.068 0.000 1.987 432 C HN 0.451 nan 8.230 nan 0.000 0.492 433 L N 0.380 121.654 121.223 0.084 0.000 2.093 433 L HA -0.150 4.194 4.340 0.007 0.000 0.208 433 L C 2.633 179.728 176.870 0.376 0.000 1.085 433 L CA 1.505 56.454 54.840 0.181 0.000 0.755 433 L CB -0.627 41.572 42.059 0.233 0.000 0.904 433 L HN 0.456 nan 8.230 nan 0.000 0.435 434 E N -0.732 119.672 120.200 0.340 0.000 2.023 434 E HA -0.259 4.095 4.350 0.007 0.000 0.196 434 E C 2.116 178.933 176.600 0.363 0.000 1.003 434 E CA 1.579 58.191 56.400 0.353 0.000 0.809 434 E CB -0.099 29.744 29.700 0.239 0.000 0.755 434 E HN 0.494 nan 8.360 nan 0.000 0.449 435 H N -0.011 119.148 119.070 0.148 0.000 2.352 435 H HA -0.130 4.430 4.556 0.007 0.000 0.299 435 H C 1.887 177.406 175.328 0.320 0.000 1.097 435 H CA 0.966 57.098 56.048 0.140 0.000 1.311 435 H CB -0.251 29.657 29.762 0.242 0.000 1.377 435 H HN 0.046 nan 8.280 nan 0.000 0.504 436 L N -0.571 120.915 121.223 0.438 0.000 2.012 436 L HA -0.157 4.188 4.340 0.007 0.000 0.210 436 L C 1.917 178.913 176.870 0.209 0.000 1.073 436 L CA 1.518 56.542 54.840 0.307 0.000 0.748 436 L CB -0.929 41.182 42.059 0.087 0.000 0.891 436 L HN 0.172 nan 8.230 nan 0.000 0.431 437 F N -2.092 118.009 119.950 0.253 0.000 2.171 437 F HA -0.238 4.293 4.527 0.008 0.000 0.300 437 F C 2.335 178.226 175.800 0.151 0.000 1.090 437 F CA 1.241 59.350 58.000 0.181 0.000 1.293 437 F CB -0.752 38.339 39.000 0.151 0.000 1.013 437 F HN 0.020 nan 8.300 nan 0.000 0.486 438 F N -0.521 119.521 119.950 0.153 0.000 2.102 438 F HA -0.202 4.329 4.527 0.007 0.000 0.298 438 F C 2.109 177.870 175.800 -0.065 0.000 1.105 438 F CA 1.500 59.468 58.000 -0.053 0.000 1.239 438 F CB -0.708 38.120 39.000 -0.286 0.000 0.991 438 F HN -0.144 nan 8.300 nan 0.000 0.474 439 F N 0.541 120.638 119.950 0.244 0.000 2.269 439 F HA -0.129 4.402 4.527 0.007 0.000 0.301 439 F C 2.379 178.209 175.800 0.050 0.000 1.082 439 F CA 1.338 59.415 58.000 0.129 0.000 1.360 439 F CB -0.810 38.270 39.000 0.133 0.000 1.041 439 F HN -0.074 nan 8.300 nan 0.000 0.512 440 K N 0.143 120.675 120.400 0.221 0.000 2.031 440 K HA -0.104 4.220 4.320 0.007 0.000 0.205 440 K C 2.032 178.674 176.600 0.069 0.000 1.049 440 K CA 0.829 57.194 56.287 0.131 0.000 0.939 440 K CB -0.087 32.485 32.500 0.121 0.000 0.717 440 K HN 0.123 nan 8.250 nan 0.000 0.438 441 L N 1.382 122.617 121.223 0.020 0.000 2.083 441 L HA -0.128 4.216 4.340 0.007 0.000 0.209 441 L C 2.166 178.980 176.870 -0.093 0.000 1.083 441 L CA 1.530 56.337 54.840 -0.055 0.000 0.752 441 L CB -0.747 41.230 42.059 -0.137 0.000 0.899 441 L HN 0.291 nan 8.230 nan 0.000 0.433 442 I N -0.680 119.811 120.570 -0.132 0.000 3.241 442 I HA -0.010 4.164 4.170 0.007 0.000 0.280 442 I C 1.522 177.636 176.117 -0.005 0.000 1.320 442 I CA 0.457 61.698 61.300 -0.098 0.000 1.413 442 I CB -0.936 37.007 38.000 -0.095 0.000 1.060 442 I HN 0.395 nan 8.210 nan 0.000 0.500 443 G N 1.360 110.173 108.800 0.022 0.000 2.598 443 G HA2 -0.273 3.691 3.960 0.007 0.000 0.244 443 G HA3 -0.273 3.691 3.960 0.007 0.000 0.244 443 G C -0.083 174.855 174.900 0.064 0.000 1.302 443 G CA -0.115 45.006 45.100 0.036 0.000 0.903 443 G HN 0.391 nan 8.290 nan 0.000 0.575 444 D N -1.736 118.695 120.400 0.051 0.000 7.980 444 D HA 0.057 4.702 4.640 0.007 0.000 0.340 444 D C 1.204 177.538 176.300 0.056 0.000 2.772 444 D CA 3.839 57.873 54.000 0.056 0.000 1.761 444 D CB -0.889 39.957 40.800 0.077 0.000 1.180 444 D HN 2.524 nan 8.370 nan 0.000 1.248 445 T N -2.732 111.839 114.554 0.029 0.000 2.980 445 T HA -0.142 4.212 4.350 0.007 0.000 0.455 445 T C -2.123 172.571 174.700 -0.011 0.000 0.775 445 T CA 0.196 62.283 62.100 -0.022 0.000 2.318 445 T CB -1.262 67.548 68.868 -0.097 0.000 1.636 445 T HN 0.440 nan 8.240 nan 0.000 0.543 446 P HA 0.278 nan 4.420 nan 0.000 0.265 446 P C 0.544 177.840 177.300 -0.006 0.000 1.187 446 P CA -0.237 62.865 63.100 0.003 0.000 0.766 446 P CB 0.446 32.147 31.700 0.003 0.000 0.820 447 I N -0.903 119.669 120.570 0.003 0.000 2.411 447 I HA 0.399 4.573 4.170 0.007 0.000 0.284 447 I C -0.081 176.039 176.117 0.006 0.000 1.012 447 I CA -0.923 60.375 61.300 -0.004 0.000 1.119 447 I CB 1.297 39.293 38.000 -0.007 0.000 1.261 447 I HN 0.068 nan 8.210 nan 0.000 0.448 448 D N 4.877 125.287 120.400 0.016 0.000 2.341 448 D HA 0.003 4.647 4.640 0.007 0.000 0.233 448 D C 0.744 177.075 176.300 0.051 0.000 1.270 448 D CA 0.668 54.694 54.000 0.043 0.000 0.883 448 D CB 0.938 41.781 40.800 0.072 0.000 1.207 448 D HN 0.634 nan 8.370 nan 0.000 0.471 449 T N 0.224 114.825 114.554 0.077 0.000 2.625 449 T HA -0.019 4.335 4.350 0.007 0.000 0.357 449 T C 1.345 176.129 174.700 0.140 0.000 1.053 449 T CA -0.076 62.069 62.100 0.076 0.000 1.037 449 T CB 0.100 69.009 68.868 0.069 0.000 1.123 449 T HN 0.609 nan 8.240 nan 0.000 0.520 450 F N -1.139 118.735 119.950 -0.127 0.000 2.575 450 F HA -0.357 4.173 4.527 0.005 0.000 0.673 450 F C 1.606 177.211 175.800 -0.326 0.000 0.487 450 F CA 1.233 59.079 58.000 -0.256 0.000 0.705 450 F CB -0.953 37.831 39.000 -0.361 0.000 1.604 450 F HN 0.416 nan 8.300 nan 0.000 0.262 451 L N 0.805 121.957 121.223 -0.118 0.000 2.093 451 L HA -0.160 4.184 4.340 0.007 0.000 0.208 451 L C 2.102 178.838 176.870 -0.223 0.000 1.085 451 L CA 2.561 57.209 54.840 -0.320 0.000 0.755 451 L CB -0.667 41.273 42.059 -0.198 0.000 0.904 451 L HN 0.517 nan 8.230 nan 0.000 0.435 452 M N -0.400 119.147 119.600 -0.088 0.000 2.254 452 M HA -0.137 4.347 4.480 0.007 0.000 0.265 452 M C 2.100 178.377 176.300 -0.039 0.000 1.066 452 M CA 1.589 56.860 55.300 -0.048 0.000 1.123 452 M CB -0.421 32.175 32.600 -0.006 0.000 1.388 452 M HN 0.430 nan 8.290 nan 0.000 0.425 453 E N -1.016 119.167 120.200 -0.029 0.000 2.482 453 E HA -0.096 4.258 4.350 0.007 0.000 0.196 453 E C 1.153 177.728 176.600 -0.042 0.000 1.047 453 E CA 0.570 56.963 56.400 -0.011 0.000 0.869 453 E CB 0.176 29.879 29.700 0.005 0.000 0.836 453 E HN 0.418 nan 8.360 nan 0.000 0.520 454 M N -0.207 119.290 119.600 -0.171 0.000 2.461 454 M HA 0.088 4.572 4.480 0.007 0.000 0.255 454 M C 0.567 176.841 176.300 -0.044 0.000 1.137 454 M CA 0.256 55.394 55.300 -0.270 0.000 1.086 454 M CB 0.254 32.259 32.600 -0.991 0.000 1.356 454 M HN 0.056 nan 8.290 nan 0.000 0.487 455 L N 2.022 123.209 121.223 -0.059 0.000 2.978 455 L HA 0.126 4.470 4.340 0.007 0.000 0.239 455 L C 0.330 177.338 176.870 0.229 0.000 1.293 455 L CA 0.369 55.193 54.840 -0.028 0.000 1.085 455 L CB -0.654 41.249 42.059 -0.260 0.000 1.432 455 L HN 0.195 nan 8.230 nan 0.000 0.512 456 E N -0.617 119.727 120.200 0.239 0.000 2.723 456 E HA 0.599 4.954 4.350 0.007 0.000 0.219 456 E C 0.375 177.113 176.600 0.230 0.000 1.060 456 E CA -0.233 56.305 56.400 0.229 0.000 1.291 456 E CB 0.005 29.779 29.700 0.124 0.000 1.265 456 E HN 0.132 nan 8.360 nan 0.000 0.438 457 A N 1.785 124.807 122.820 0.337 0.000 1.442 457 A HA -0.091 4.233 4.320 0.007 0.000 0.185 457 A C -1.625 176.041 177.584 0.136 0.000 1.221 457 A CA 0.102 52.235 52.037 0.160 0.000 0.594 457 A CB -1.307 17.703 19.000 0.016 0.000 1.144 457 A HN 0.477 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 63.175 63.100 0.124 0.000 0.800 458 P CB 0.000 31.792 31.700 0.153 0.000 0.726