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 1xv9_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 0.000 175.534 175.510 0.040 0.000 1.280 227 N CA 0.000 53.077 53.050 0.045 0.000 0.885 227 N CB 0.000 38.506 38.487 0.032 0.000 1.341 228 E N 1.555 121.779 120.200 0.040 0.000 2.140 228 E HA 0.145 4.495 4.350 0.000 0.000 0.191 228 E C 0.841 177.478 176.600 0.062 0.000 0.973 228 E CA 0.865 57.288 56.400 0.038 0.000 0.829 228 E CB 0.107 29.826 29.700 0.031 0.000 0.781 228 E HN 0.327 nan 8.360 nan 0.000 0.466 229 D N -0.314 120.140 120.400 0.089 0.000 2.149 229 D HA -0.034 4.606 4.640 0.000 0.000 0.201 229 D C 0.084 176.491 176.300 0.179 0.000 0.972 229 D CA 0.855 54.956 54.000 0.169 0.000 0.835 229 D CB 0.225 41.107 40.800 0.137 0.000 0.966 229 D HN 0.101 nan 8.370 nan 0.000 0.476 230 M N 1.564 121.233 119.600 0.115 0.000 2.158 230 M HA 0.241 4.721 4.480 0.000 0.000 0.326 230 M C -2.541 173.785 176.300 0.043 0.000 1.014 230 M CA -2.662 52.691 55.300 0.089 0.000 0.961 230 M CB 1.862 34.539 32.600 0.128 0.000 1.327 230 M HN -0.316 nan 8.290 nan 0.000 0.393 231 P HA 0.001 nan 4.420 nan 0.000 0.263 231 P C 0.817 178.114 177.300 -0.004 0.000 1.276 231 P CA 0.115 63.213 63.100 -0.004 0.000 0.986 231 P CB 0.337 32.018 31.700 -0.031 0.000 1.105 232 V N 3.395 123.321 119.914 0.019 0.000 2.688 232 V HA -0.234 3.886 4.120 0.000 0.000 0.256 232 V C 2.097 178.186 176.094 -0.010 0.000 1.084 232 V CA 1.941 64.245 62.300 0.006 0.000 1.103 232 V CB -1.135 30.722 31.823 0.057 0.000 0.688 232 V HN 0.388 nan 8.190 nan 0.000 0.480 233 E N -0.173 120.031 120.200 0.007 0.000 2.216 233 E HA -0.054 4.296 4.350 0.000 0.000 0.192 233 E C 2.351 178.944 176.600 -0.012 0.000 0.988 233 E CA 0.627 57.031 56.400 0.007 0.000 0.834 233 E CB -0.170 29.538 29.700 0.014 0.000 0.772 233 E HN 0.511 nan 8.360 nan 0.000 0.479 234 R N -0.287 120.195 120.500 -0.030 0.000 2.223 234 R HA 0.229 4.569 4.340 0.000 0.000 0.198 234 R C 1.972 178.227 176.300 -0.076 0.000 0.984 234 R CA 0.297 56.366 56.100 -0.051 0.000 1.018 234 R CB 0.118 30.378 30.300 -0.066 0.000 0.945 234 R HN 0.184 nan 8.270 nan 0.000 0.479 235 I N 0.522 121.049 120.570 -0.072 0.000 2.206 235 I HA -0.238 3.932 4.170 0.000 0.000 0.239 235 I C 2.183 178.273 176.117 -0.047 0.000 1.078 235 I CA 0.760 62.003 61.300 -0.094 0.000 1.367 235 I CB -0.148 37.810 38.000 -0.069 0.000 1.078 235 I HN 0.106 nan 8.210 nan 0.000 0.413 236 L N 1.210 122.413 121.223 -0.033 0.000 2.079 236 L HA -0.252 4.088 4.340 0.000 0.000 0.210 236 L C 2.360 179.239 176.870 0.015 0.000 1.081 236 L CA 1.936 56.772 54.840 -0.007 0.000 0.752 236 L CB -0.751 41.291 42.059 -0.028 0.000 0.896 236 L HN 0.255 nan 8.230 nan 0.000 0.433 237 E N -0.872 119.326 120.200 -0.003 0.000 2.209 237 E HA -0.216 4.134 4.350 0.000 0.000 0.196 237 E C 1.952 178.553 176.600 0.001 0.000 0.993 237 E CA 0.975 57.375 56.400 0.000 0.000 0.819 237 E CB -0.082 29.610 29.700 -0.014 0.000 0.745 237 E HN 0.657 nan 8.360 nan 0.000 0.477 238 A N 0.512 123.318 122.820 -0.023 0.000 2.021 238 A HA -0.063 4.257 4.320 0.000 0.000 0.216 238 A C 1.881 179.544 177.584 0.132 0.000 1.163 238 A CA 0.549 52.559 52.037 -0.044 0.000 0.676 238 A CB -0.059 18.785 19.000 -0.260 0.000 0.818 238 A HN 0.145 nan 8.150 nan 0.000 0.453 239 E N 0.459 120.768 120.200 0.182 0.000 2.016 239 E HA -0.081 4.269 4.350 0.000 0.000 0.190 239 E C 2.079 178.764 176.600 0.142 0.000 0.985 239 E CA 0.987 57.532 56.400 0.242 0.000 0.802 239 E CB -0.489 29.308 29.700 0.160 0.000 0.762 239 E HN 0.637 nan 8.360 nan 0.000 0.448 240 L N 0.702 121.981 121.223 0.093 0.000 2.079 240 L HA -0.128 4.212 4.340 0.000 0.000 0.210 240 L C 2.203 179.112 176.870 0.065 0.000 1.081 240 L CA 1.155 56.038 54.840 0.070 0.000 0.752 240 L CB -0.565 41.526 42.059 0.054 0.000 0.896 240 L HN 0.008 nan 8.230 nan 0.000 0.433 241 A N -0.881 121.978 122.820 0.064 0.000 2.265 241 A HA 0.209 4.529 4.320 0.000 0.000 0.213 241 A C 1.676 179.302 177.584 0.069 0.000 1.255 241 A CA 0.457 52.525 52.037 0.053 0.000 0.862 241 A CB -0.320 18.701 19.000 0.035 0.000 0.852 241 A HN 0.247 nan 8.150 nan 0.000 0.484 242 V N -0.295 119.673 119.914 0.090 0.000 3.473 242 V HA 0.025 4.145 4.120 0.000 0.000 0.253 242 V C 0.739 176.872 176.094 0.065 0.000 1.340 242 V CA 0.408 62.765 62.300 0.096 0.000 1.103 242 V CB 0.015 31.933 31.823 0.158 0.000 0.881 242 V HN 0.771 nan 8.190 nan 0.000 0.451 243 E N 2.316 122.552 120.200 0.060 0.000 2.338 243 E HA 0.295 4.645 4.350 0.000 0.000 0.272 243 E C -2.565 174.058 176.600 0.037 0.000 1.029 243 E CA -1.751 54.679 56.400 0.050 0.000 0.872 243 E CB 0.176 29.911 29.700 0.058 0.000 1.015 243 E HN 0.201 nan 8.360 nan 0.000 0.417 244 P HA -0.003 nan 4.420 nan 0.000 0.267 244 P C -0.137 177.169 177.300 0.010 0.000 1.200 244 P CA -0.091 63.014 63.100 0.010 0.000 0.772 244 P CB 0.550 32.247 31.700 -0.005 0.000 0.855 245 K N 0.565 120.966 120.400 0.002 0.000 2.458 245 K HA 0.079 4.399 4.320 0.000 0.000 0.194 245 K C -0.202 176.395 176.600 -0.005 0.000 1.024 245 K CA 0.354 56.643 56.287 0.003 0.000 1.108 245 K CB -0.011 32.490 32.500 0.002 0.000 0.846 245 K HN 0.615 nan 8.250 nan 0.000 0.518 246 T N -1.582 112.962 114.554 -0.018 0.000 3.233 246 T HA 0.222 4.572 4.350 0.000 0.000 0.324 246 T C -0.960 173.699 174.700 -0.069 0.000 0.992 246 T CA -0.886 61.193 62.100 -0.034 0.000 1.414 246 T CB 0.486 69.331 68.868 -0.039 0.000 0.935 246 T HN -0.011 nan 8.240 nan 0.000 0.544 247 E N 2.866 123.029 120.200 -0.061 0.000 2.014 247 E HA 0.425 4.775 4.350 0.000 0.000 0.275 247 E C 0.333 176.784 176.600 -0.249 0.000 0.997 247 E CA -0.662 55.647 56.400 -0.152 0.000 0.804 247 E CB 1.064 30.771 29.700 0.011 0.000 1.090 247 E HN 0.769 nan 8.360 nan 0.000 0.401 248 T N -0.055 114.244 114.554 -0.426 0.000 2.952 248 T HA 0.555 4.905 4.350 0.000 0.000 0.286 248 T C -0.614 173.674 174.700 -0.687 0.000 1.024 248 T CA -0.665 61.236 62.100 -0.333 0.000 1.029 248 T CB 0.844 69.610 68.868 -0.171 0.000 1.094 248 T HN 0.311 nan 8.240 nan 0.000 0.515 249 Y N -0.070 120.239 120.300 0.015 0.000 2.361 249 Y HA 0.503 5.053 4.550 0.000 0.000 0.328 249 Y C -0.291 175.624 175.900 0.026 0.000 1.044 249 Y CA -1.267 56.852 58.100 0.031 0.000 1.085 249 Y CB 2.260 40.748 38.460 0.046 0.000 1.194 249 Y HN 0.773 nan 8.280 nan 0.000 0.438 250 V N -0.081 119.930 119.914 0.162 0.000 2.459 250 V HA 0.573 4.693 4.120 0.000 0.000 0.295 250 V C -0.074 176.103 176.094 0.138 0.000 1.029 250 V CA -0.915 61.447 62.300 0.105 0.000 0.874 250 V CB 1.719 33.572 31.823 0.049 0.000 0.985 250 V HN 0.646 nan 8.190 nan 0.000 0.438 251 E N 2.712 122.981 120.200 0.115 0.000 2.413 251 E HA 0.406 4.756 4.350 0.000 0.000 0.263 251 E C 0.298 176.957 176.600 0.099 0.000 1.015 251 E CA 0.489 56.974 56.400 0.141 0.000 0.916 251 E CB 1.648 31.405 29.700 0.095 0.000 0.947 251 E HN 1.098 nan 8.360 nan 0.000 0.440 252 A N 3.680 126.559 122.820 0.099 0.000 2.310 252 A HA 0.323 4.643 4.320 0.000 0.000 0.299 252 A C 0.373 177.974 177.584 0.028 0.000 1.147 252 A CA -0.679 51.385 52.037 0.045 0.000 0.818 252 A CB 0.272 19.284 19.000 0.020 0.000 1.096 252 A HN 0.700 nan 8.150 nan 0.000 0.495 253 N N 1.527 120.233 118.700 0.010 0.000 2.332 253 N HA 0.162 4.902 4.740 0.000 0.000 0.282 253 N C 0.616 176.122 175.510 -0.006 0.000 1.288 253 N CA -0.272 52.780 53.050 0.002 0.000 0.949 253 N CB 0.040 38.526 38.487 -0.001 0.000 1.108 253 N HN 0.399 nan 8.380 nan 0.000 0.542 254 M N -1.432 118.163 119.600 -0.009 0.000 2.595 254 M HA 0.193 4.673 4.480 0.000 0.000 0.248 254 M C 1.043 177.335 176.300 -0.015 0.000 1.119 254 M CA 0.784 56.077 55.300 -0.012 0.000 1.079 254 M CB -1.385 31.210 32.600 -0.009 0.000 1.472 254 M HN 0.956 nan 8.290 nan 0.000 0.501 255 G N 0.967 109.758 108.800 -0.015 0.000 2.155 255 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 255 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 255 G C 0.743 175.640 174.900 -0.006 0.000 0.983 255 G CA 0.222 45.311 45.100 -0.017 0.000 0.676 255 G HN 0.494 nan 8.290 nan 0.000 0.528 256 L N 0.739 121.961 121.223 -0.002 0.000 2.737 256 L HA 0.173 4.513 4.340 0.000 0.000 0.246 256 L C 0.950 177.824 176.870 0.006 0.000 1.153 256 L CA 0.737 55.580 54.840 0.004 0.000 0.920 256 L CB -0.372 41.689 42.059 0.003 0.000 1.090 256 L HN 0.626 nan 8.230 nan 0.000 0.430 257 N N -2.588 116.114 118.700 0.003 0.000 3.112 257 N HA 0.104 4.844 4.740 0.000 0.000 0.231 257 N C -2.652 172.859 175.510 0.001 0.000 1.385 257 N CA -1.069 51.983 53.050 0.005 0.000 0.790 257 N CB 0.929 39.417 38.487 0.003 0.000 1.563 257 N HN -0.261 nan 8.380 nan 0.000 0.613 258 P HA -0.132 nan 4.420 nan 0.000 0.220 258 P C 1.178 178.477 177.300 -0.003 0.000 1.144 258 P CA 1.534 64.633 63.100 -0.001 0.000 0.800 258 P CB 0.209 31.916 31.700 0.012 0.000 0.772 259 S N -2.248 113.452 115.700 0.000 0.000 2.603 259 S HA 0.044 4.514 4.470 0.000 0.000 0.220 259 S C 0.838 175.436 174.600 -0.004 0.000 0.967 259 S CA -0.322 57.878 58.200 -0.001 0.000 0.920 259 S CB -1.051 62.151 63.200 0.003 0.000 0.773 259 S HN 0.156 nan 8.310 nan 0.000 0.529 260 S N 2.741 118.438 115.700 -0.006 0.000 2.549 260 S HA 0.257 4.727 4.470 0.000 0.000 0.283 260 S C -1.131 173.463 174.600 -0.009 0.000 1.320 260 S CA -1.031 57.165 58.200 -0.007 0.000 1.058 260 S CB 0.617 63.813 63.200 -0.007 0.000 0.882 260 S HN 0.208 nan 8.310 nan 0.000 0.498 261 P HA -0.128 nan 4.420 nan 0.000 0.218 261 P C 0.056 177.349 177.300 -0.012 0.000 1.148 261 P CA 1.119 64.213 63.100 -0.010 0.000 0.822 261 P CB -0.061 31.634 31.700 -0.009 0.000 0.784 262 N N 0.670 119.365 118.700 -0.009 0.000 2.538 262 N HA 0.044 4.784 4.740 0.000 0.000 0.291 262 N C -0.049 175.451 175.510 -0.016 0.000 1.323 262 N CA -0.093 52.953 53.050 -0.007 0.000 0.934 262 N CB 0.032 38.522 38.487 0.005 0.000 1.255 262 N HN 0.237 nan 8.380 nan 0.000 0.509 263 D N 1.361 121.745 120.400 -0.026 0.000 2.390 263 D HA 0.070 4.710 4.640 0.000 0.000 0.249 263 D C -1.529 174.736 176.300 -0.058 0.000 1.144 263 D CA -1.493 52.485 54.000 -0.038 0.000 0.880 263 D CB 2.211 42.986 40.800 -0.040 0.000 1.182 263 D HN 0.016 nan 8.370 nan 0.000 0.451 264 P HA -0.186 nan 4.420 nan 0.000 0.212 264 P C 1.517 178.733 177.300 -0.141 0.000 1.178 264 P CA 0.960 64.007 63.100 -0.087 0.000 0.915 264 P CB 0.221 31.873 31.700 -0.080 0.000 0.788 265 V N -1.076 118.721 119.914 -0.195 0.000 2.548 265 V HA -0.169 3.951 4.120 0.000 0.000 0.249 265 V C 2.097 178.011 176.094 -0.300 0.000 1.055 265 V CA 2.359 64.443 62.300 -0.360 0.000 1.065 265 V CB -1.945 29.576 31.823 -0.504 0.000 0.681 265 V HN 0.184 nan 8.190 nan 0.000 0.462 266 T N -0.083 114.368 114.554 -0.172 0.000 3.023 266 T HA -0.059 4.291 4.350 0.000 0.000 0.266 266 T C 1.747 176.397 174.700 -0.083 0.000 1.093 266 T CA 0.887 62.921 62.100 -0.110 0.000 1.129 266 T CB -0.263 68.568 68.868 -0.062 0.000 0.899 266 T HN 0.406 nan 8.240 nan 0.000 0.491 267 N N 0.907 119.554 118.700 -0.088 0.000 2.395 267 N HA 0.199 4.939 4.740 0.000 0.000 0.175 267 N C 1.748 177.217 175.510 -0.069 0.000 1.029 267 N CA 0.435 53.447 53.050 -0.062 0.000 0.897 267 N CB 0.030 38.486 38.487 -0.051 0.000 0.991 267 N HN 0.385 nan 8.380 nan 0.000 0.441 268 I N 0.370 120.873 120.570 -0.112 0.000 2.315 268 I HA -0.236 3.934 4.170 0.000 0.000 0.248 268 I C 1.978 178.073 176.117 -0.038 0.000 1.117 268 I CA 0.735 61.974 61.300 -0.102 0.000 1.404 268 I CB -0.167 37.740 38.000 -0.154 0.000 1.071 268 I HN 0.117 nan 8.210 nan 0.000 0.419 269 C N 0.070 119.338 119.300 -0.053 0.000 2.450 269 C HA -0.102 4.358 4.460 0.000 0.000 0.279 269 C C 2.758 177.767 174.990 0.032 0.000 1.335 269 C CA 0.499 59.522 59.018 0.009 0.000 1.749 269 C CB -0.999 26.737 27.740 -0.006 0.000 1.963 269 C HN 0.511 nan 8.230 nan 0.000 0.501 270 Q N 0.524 120.329 119.800 0.009 0.000 2.187 270 Q HA -0.035 4.305 4.340 0.000 0.000 0.199 270 Q C 2.466 178.486 176.000 0.034 0.000 0.957 270 Q CA 1.469 57.284 55.803 0.020 0.000 0.857 270 Q CB -0.173 28.563 28.738 -0.002 0.000 0.929 270 Q HN 0.755 nan 8.270 nan 0.000 0.453 271 A N 0.959 123.795 122.820 0.028 0.000 1.855 271 A HA 0.029 4.349 4.320 0.000 0.000 0.213 271 A C 2.287 179.926 177.584 0.092 0.000 1.195 271 A CA 1.224 53.288 52.037 0.044 0.000 0.610 271 A CB -0.717 18.295 19.000 0.020 0.000 0.837 271 A HN 0.348 nan 8.150 nan 0.000 0.444 272 A N 0.263 123.147 122.820 0.107 0.000 1.908 272 A HA -0.264 4.056 4.320 0.000 0.000 0.218 272 A C 1.794 179.470 177.584 0.154 0.000 1.181 272 A CA 2.351 54.484 52.037 0.161 0.000 0.627 272 A CB -0.892 18.221 19.000 0.188 0.000 0.818 272 A HN 0.624 nan 8.150 nan 0.000 0.445 273 D N -0.751 119.735 120.400 0.143 0.000 2.144 273 D HA -0.201 4.439 4.640 0.000 0.000 0.199 273 D C 1.954 178.456 176.300 0.336 0.000 0.984 273 D CA 1.710 55.839 54.000 0.215 0.000 0.834 273 D CB -0.075 40.841 40.800 0.193 0.000 0.955 273 D HN 0.568 nan 8.370 nan 0.000 0.465 274 K N -0.408 120.119 120.400 0.211 0.000 2.031 274 K HA -0.119 4.201 4.320 0.000 0.000 0.205 274 K C 1.803 178.526 176.600 0.206 0.000 1.049 274 K CA 0.855 57.238 56.287 0.159 0.000 0.939 274 K CB 0.055 32.580 32.500 0.043 0.000 0.717 274 K HN 0.041 nan 8.250 nan 0.000 0.438 275 Q N 0.641 120.539 119.800 0.164 0.000 2.541 275 Q HA -0.077 4.263 4.340 0.000 0.000 0.215 275 Q C 1.624 177.722 176.000 0.163 0.000 0.977 275 Q CA 0.476 56.365 55.803 0.143 0.000 0.934 275 Q CB 0.133 28.950 28.738 0.133 0.000 0.988 275 Q HN 0.269 nan 8.270 nan 0.000 0.521 276 L N -1.373 119.977 121.223 0.212 0.000 2.221 276 L HA 0.060 4.400 4.340 0.000 0.000 0.202 276 L C 1.598 178.531 176.870 0.106 0.000 1.074 276 L CA 1.069 56.032 54.840 0.205 0.000 0.795 276 L CB -0.382 41.851 42.059 0.290 0.000 0.960 276 L HN 0.027 nan 8.230 nan 0.000 0.458 277 F N -0.152 119.696 119.950 -0.170 0.000 2.102 277 F HA -0.227 4.300 4.527 0.000 0.000 0.298 277 F C 2.699 178.438 175.800 -0.101 0.000 1.105 277 F CA 1.862 59.663 58.000 -0.331 0.000 1.239 277 F CB -1.469 37.308 39.000 -0.372 0.000 0.991 277 F HN 0.207 nan 8.300 nan 0.000 0.474 278 T N -1.275 113.381 114.554 0.170 0.000 2.833 278 T HA -0.196 4.154 4.350 0.000 0.000 0.269 278 T C 1.965 176.751 174.700 0.144 0.000 1.054 278 T CA 1.139 63.313 62.100 0.123 0.000 1.135 278 T CB -0.795 68.129 68.868 0.092 0.000 0.869 278 T HN 0.161 nan 8.240 nan 0.000 0.466 279 L N 1.272 122.576 121.223 0.136 0.000 2.083 279 L HA 0.041 4.381 4.340 0.000 0.000 0.209 279 L C 2.637 179.631 176.870 0.206 0.000 1.083 279 L CA 1.205 56.140 54.840 0.158 0.000 0.752 279 L CB -0.713 41.420 42.059 0.124 0.000 0.899 279 L HN 0.192 nan 8.230 nan 0.000 0.433 280 V N -0.440 119.561 119.914 0.145 0.000 2.233 280 V HA -0.292 3.828 4.120 0.000 0.000 0.247 280 V C 2.622 178.765 176.094 0.081 0.000 1.050 280 V CA 1.938 64.304 62.300 0.111 0.000 1.010 280 V CB -0.750 31.129 31.823 0.095 0.000 0.637 280 V HN 0.421 nan 8.190 nan 0.000 0.444 281 E N -0.948 119.309 120.200 0.095 0.000 2.097 281 E HA -0.290 4.060 4.350 0.000 0.000 0.196 281 E C 1.760 178.395 176.600 0.058 0.000 1.000 281 E CA 1.803 58.246 56.400 0.072 0.000 0.804 281 E CB -0.499 29.249 29.700 0.079 0.000 0.740 281 E HN 0.823 nan 8.360 nan 0.000 0.454 282 W N 1.505 122.763 121.300 -0.070 0.000 2.338 282 W HA -0.223 4.437 4.660 0.000 0.000 0.304 282 W C 2.390 178.793 176.519 -0.193 0.000 1.212 282 W CA 2.618 59.899 57.345 -0.106 0.000 1.264 282 W CB -0.424 28.977 29.460 -0.099 0.000 1.142 282 W HN 0.066 nan 8.180 nan 0.000 0.512 283 A N 0.512 123.179 122.820 -0.255 0.000 1.873 283 A HA -0.193 4.127 4.320 0.000 0.000 0.215 283 A C 2.002 179.164 177.584 -0.702 0.000 1.186 283 A CA 1.993 53.540 52.037 -0.816 0.000 0.616 283 A CB -0.794 17.629 19.000 -0.962 0.000 0.823 283 A HN 0.345 nan 8.150 nan 0.000 0.442 284 K N -0.252 119.990 120.400 -0.263 0.000 2.034 284 K HA -0.166 4.154 4.320 0.000 0.000 0.214 284 K C 1.469 178.035 176.600 -0.056 0.000 1.051 284 K CA 1.615 57.916 56.287 0.022 0.000 0.931 284 K CB -0.272 32.263 32.500 0.057 0.000 0.715 284 K HN 0.344 nan 8.250 nan 0.000 0.446 285 R N 0.907 121.311 120.500 -0.160 0.000 2.514 285 R HA 0.059 4.399 4.340 0.000 0.000 0.216 285 R C -0.151 175.974 176.300 -0.291 0.000 1.295 285 R CA 0.208 56.201 56.100 -0.179 0.000 1.246 285 R CB -0.184 30.025 30.300 -0.152 0.000 1.057 285 R HN 0.128 nan 8.270 nan 0.000 0.490 286 I N 2.840 123.232 120.570 -0.296 0.000 2.339 286 I HA 0.202 4.372 4.170 0.000 0.000 0.290 286 I C -2.041 174.031 176.117 -0.075 0.000 0.994 286 I CA -3.338 57.776 61.300 -0.310 0.000 1.191 286 I CB 1.685 39.391 38.000 -0.490 0.000 1.343 286 I HN -0.166 nan 8.210 nan 0.000 0.458 287 P HA -0.034 nan 4.420 nan 0.000 0.254 287 P C -0.370 176.867 177.300 -0.106 0.000 1.186 287 P CA 0.756 63.737 63.100 -0.198 0.000 0.868 287 P CB -0.051 31.511 31.700 -0.230 0.000 0.856 288 H N 0.210 119.349 119.070 0.116 0.000 3.063 288 H HA -0.142 4.414 4.556 0.000 0.000 0.242 288 H C 0.187 175.621 175.328 0.176 0.000 1.243 288 H CA 0.351 56.456 56.048 0.096 0.000 1.096 288 H CB -2.391 27.384 29.762 0.022 0.000 1.232 288 H HN 0.438 nan 8.280 nan 0.000 0.335 289 F N 1.019 121.080 119.950 0.185 0.000 2.383 289 F HA 0.152 4.679 4.527 0.000 0.000 0.287 289 F C 1.886 177.753 175.800 0.113 0.000 1.069 289 F CA 1.163 59.281 58.000 0.196 0.000 1.402 289 F CB 0.350 39.416 39.000 0.110 0.000 1.116 289 F HN 0.009 nan 8.300 nan 0.000 0.549 290 S N 0.363 116.149 115.700 0.143 0.000 2.660 290 S HA -0.042 4.428 4.470 0.000 0.000 0.223 290 S C 1.147 175.730 174.600 -0.028 0.000 0.963 290 S CA 0.506 58.727 58.200 0.035 0.000 0.932 290 S CB -0.337 62.933 63.200 0.117 0.000 0.775 290 S HN 0.347 nan 8.310 nan 0.000 0.531 291 E N 0.671 120.851 120.200 -0.033 0.000 2.415 291 E HA 0.235 4.585 4.350 0.000 0.000 0.197 291 E C 0.076 176.624 176.600 -0.086 0.000 1.007 291 E CA 0.093 56.476 56.400 -0.028 0.000 0.890 291 E CB 0.139 29.855 29.700 0.027 0.000 0.891 291 E HN 0.456 nan 8.360 nan 0.000 0.496 292 L N 1.785 122.911 121.223 -0.163 0.000 2.395 292 L HA 0.335 4.675 4.340 0.000 0.000 0.269 292 L C -2.077 174.699 176.870 -0.156 0.000 1.133 292 L CA -2.336 52.399 54.840 -0.175 0.000 0.812 292 L CB 0.189 42.105 42.059 -0.238 0.000 1.125 292 L HN -0.211 nan 8.230 nan 0.000 0.452 293 P HA -0.128 nan 4.420 nan 0.000 0.263 293 P C 0.548 177.803 177.300 -0.076 0.000 1.168 293 P CA -0.044 63.013 63.100 -0.071 0.000 0.759 293 P CB 0.481 32.151 31.700 -0.050 0.000 0.782 294 L N 4.072 125.266 121.223 -0.049 0.000 1.997 294 L HA -0.259 4.081 4.340 0.000 0.000 0.216 294 L C 1.619 178.481 176.870 -0.014 0.000 1.074 294 L CA 2.128 56.950 54.840 -0.029 0.000 0.763 294 L CB -1.081 40.976 42.059 -0.003 0.000 0.890 294 L HN 0.358 nan 8.230 nan 0.000 0.434 295 D N -0.418 119.978 120.400 -0.007 0.000 2.123 295 D HA -0.189 4.451 4.640 0.000 0.000 0.196 295 D C 1.809 178.115 176.300 0.010 0.000 0.992 295 D CA 1.545 55.549 54.000 0.006 0.000 0.833 295 D CB -0.235 40.568 40.800 0.004 0.000 0.954 295 D HN 0.467 nan 8.370 nan 0.000 0.455 296 D N 0.342 120.737 120.400 -0.009 0.000 2.224 296 D HA -0.077 4.563 4.640 0.000 0.000 0.205 296 D C 2.113 178.419 176.300 0.011 0.000 0.965 296 D CA 0.471 54.471 54.000 -0.000 0.000 0.852 296 D CB -0.086 40.700 40.800 -0.023 0.000 0.947 296 D HN 0.389 nan 8.370 nan 0.000 0.494 297 Q N 0.374 120.149 119.800 -0.041 0.000 2.050 297 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 297 Q C 2.418 178.514 176.000 0.160 0.000 0.980 297 Q CA 0.802 56.590 55.803 -0.024 0.000 0.840 297 Q CB -0.089 28.558 28.738 -0.151 0.000 0.898 297 Q HN 0.119 nan 8.270 nan 0.000 0.424 298 V N 1.306 121.283 119.914 0.106 0.000 2.324 298 V HA -0.284 3.836 4.120 0.000 0.000 0.250 298 V C 2.130 178.292 176.094 0.113 0.000 1.060 298 V CA 1.678 64.042 62.300 0.106 0.000 1.042 298 V CB -0.408 31.452 31.823 0.062 0.000 0.650 298 V HN 0.353 nan 8.190 nan 0.000 0.450 299 I N -0.945 119.685 120.570 0.099 0.000 2.286 299 I HA -0.201 3.969 4.170 0.000 0.000 0.245 299 I C 2.188 178.385 176.117 0.134 0.000 1.104 299 I CA 1.327 62.687 61.300 0.100 0.000 1.397 299 I CB -0.168 37.876 38.000 0.073 0.000 1.072 299 I HN 0.256 nan 8.210 nan 0.000 0.417 300 L N 0.202 121.527 121.223 0.170 0.000 2.201 300 L HA -0.179 4.161 4.340 0.000 0.000 0.212 300 L C 2.332 179.337 176.870 0.225 0.000 1.105 300 L CA 0.965 55.933 54.840 0.213 0.000 0.775 300 L CB -0.336 41.906 42.059 0.305 0.000 0.913 300 L HN 0.282 nan 8.230 nan 0.000 0.440 301 L N -1.090 120.280 121.223 0.246 0.000 2.013 301 L HA -0.113 4.227 4.340 0.000 0.000 0.204 301 L C 2.733 179.784 176.870 0.302 0.000 1.081 301 L CA 0.929 55.921 54.840 0.252 0.000 0.751 301 L CB -0.754 41.444 42.059 0.231 0.000 0.901 301 L HN 0.099 nan 8.230 nan 0.000 0.440 302 R N 0.650 121.310 120.500 0.268 0.000 2.162 302 R HA -0.247 4.093 4.340 0.000 0.000 0.245 302 R C 2.152 178.635 176.300 0.305 0.000 1.129 302 R CA 1.839 58.147 56.100 0.348 0.000 0.940 302 R CB -0.864 29.546 30.300 0.184 0.000 0.875 302 R HN 0.430 nan 8.270 nan 0.000 0.437 303 A N -0.301 122.613 122.820 0.157 0.000 2.272 303 A HA -0.059 4.261 4.320 0.000 0.000 0.213 303 A C 1.494 179.056 177.584 -0.035 0.000 1.183 303 A CA 1.666 53.739 52.037 0.060 0.000 0.719 303 A CB -0.246 18.794 19.000 0.067 0.000 0.771 303 A HN 0.598 nan 8.150 nan 0.000 0.484 304 G N -2.299 106.457 108.800 -0.073 0.000 3.988 304 G HA2 0.044 4.004 3.960 0.000 0.000 0.195 304 G HA3 0.044 4.004 3.960 0.000 0.000 0.195 304 G C 0.915 175.656 174.900 -0.266 0.000 1.060 304 G CA 0.352 45.334 45.100 -0.195 0.000 0.847 304 G HN 0.651 nan 8.290 nan 0.000 0.515 305 W N 1.551 122.834 121.300 -0.027 0.000 2.321 305 W HA -0.226 4.434 4.660 0.000 0.000 0.285 305 W C 1.194 177.677 176.519 -0.060 0.000 1.213 305 W CA 1.004 58.324 57.345 -0.042 0.000 1.205 305 W CB -0.711 28.733 29.460 -0.027 0.000 1.134 305 W HN 0.282 nan 8.180 nan 0.000 0.549 306 N N 1.278 119.265 118.700 -1.188 0.000 2.022 306 N HA -0.222 4.518 4.740 0.000 0.000 0.194 306 N C 1.760 176.998 175.510 -0.453 0.000 1.057 306 N CA 2.712 55.122 53.050 -1.067 0.000 0.849 306 N CB -0.783 36.927 38.487 -1.294 0.000 1.044 306 N HN 0.206 nan 8.380 nan 0.000 0.424 307 E N -0.144 119.815 120.200 -0.403 0.000 2.219 307 E HA -0.188 4.162 4.350 0.000 0.000 0.198 307 E C 1.930 178.368 176.600 -0.271 0.000 0.998 307 E CA 0.634 56.865 56.400 -0.282 0.000 0.818 307 E CB -0.110 29.454 29.700 -0.227 0.000 0.741 307 E HN 0.425 nan 8.360 nan 0.000 0.477 308 L N 0.333 121.408 121.223 -0.248 0.000 1.973 308 L HA -0.202 4.138 4.340 0.000 0.000 0.208 308 L C 2.502 179.203 176.870 -0.282 0.000 1.073 308 L CA 1.060 55.746 54.840 -0.256 0.000 0.746 308 L CB -0.503 41.443 42.059 -0.187 0.000 0.891 308 L HN 0.219 nan 8.230 nan 0.000 0.433 309 L N -0.154 120.976 121.223 -0.156 0.000 2.042 309 L HA -0.267 4.073 4.340 0.000 0.000 0.210 309 L C 2.469 179.126 176.870 -0.356 0.000 1.076 309 L CA 1.420 56.200 54.840 -0.100 0.000 0.749 309 L CB -0.491 41.662 42.059 0.156 0.000 0.893 309 L HN 0.309 nan 8.230 nan 0.000 0.432 310 I N -0.298 120.010 120.570 -0.437 0.000 2.700 310 I HA -0.226 3.944 4.170 0.000 0.000 0.261 310 I C 2.605 178.208 176.117 -0.856 0.000 1.219 310 I CA 0.795 61.585 61.300 -0.849 0.000 1.463 310 I CB -0.389 37.375 38.000 -0.392 0.000 1.092 310 I HN 0.207 nan 8.210 nan 0.000 0.452 311 A N -0.078 122.415 122.820 -0.546 0.000 1.903 311 A HA -0.072 4.248 4.320 0.000 0.000 0.213 311 A C 2.445 179.792 177.584 -0.395 0.000 1.185 311 A CA 1.205 52.991 52.037 -0.418 0.000 0.628 311 A CB -0.466 18.326 19.000 -0.346 0.000 0.830 311 A HN 0.281 nan 8.150 nan 0.000 0.446 312 S N 0.173 115.639 115.700 -0.391 0.000 2.426 312 S HA -0.178 4.292 4.470 0.000 0.000 0.220 312 S C 1.682 176.207 174.600 -0.126 0.000 1.040 312 S CA 1.934 59.990 58.200 -0.241 0.000 1.094 312 S CB -0.767 62.323 63.200 -0.183 0.000 1.072 312 S HN 0.868 nan 8.310 nan 0.000 0.415 313 F N 1.858 121.783 119.950 -0.042 0.000 2.307 313 F HA 0.011 4.538 4.527 0.000 0.000 0.301 313 F C 2.192 177.964 175.800 -0.047 0.000 1.076 313 F CA 0.860 58.844 58.000 -0.028 0.000 1.383 313 F CB -1.246 37.739 39.000 -0.025 0.000 1.055 313 F HN 0.065 nan 8.300 nan 0.000 0.526 314 S N -0.201 115.337 115.700 -0.270 0.000 2.348 314 S HA -0.227 4.243 4.470 0.000 0.000 0.221 314 S C 2.108 176.709 174.600 0.001 0.000 1.033 314 S CA 1.269 59.398 58.200 -0.118 0.000 1.010 314 S CB -0.775 62.247 63.200 -0.297 0.000 0.891 314 S HN 0.718 nan 8.310 nan 0.000 0.442 315 H N 1.085 120.082 119.070 -0.123 0.000 2.293 315 H HA -0.062 4.494 4.556 0.000 0.000 0.300 315 H C 2.590 177.899 175.328 -0.032 0.000 1.082 315 H CA 1.767 57.768 56.048 -0.078 0.000 1.308 315 H CB -0.147 29.558 29.762 -0.094 0.000 1.375 315 H HN 0.233 nan 8.280 nan 0.000 0.495 316 R N 0.450 120.968 120.500 0.029 0.000 2.119 316 R HA -0.114 4.226 4.340 0.000 0.000 0.246 316 R C 1.827 178.100 176.300 -0.044 0.000 1.146 316 R CA 1.822 57.921 56.100 -0.001 0.000 0.962 316 R CB -0.181 30.175 30.300 0.094 0.000 0.863 316 R HN 0.196 nan 8.270 nan 0.000 0.442 317 S N 0.490 116.186 115.700 -0.007 0.000 2.720 317 S HA 0.072 4.542 4.470 0.000 0.000 0.222 317 S C 1.470 176.032 174.600 -0.064 0.000 0.958 317 S CA 0.169 58.349 58.200 -0.032 0.000 0.943 317 S CB -0.055 63.145 63.200 0.001 0.000 0.779 317 S HN 0.331 nan 8.310 nan 0.000 0.526 318 I N 1.316 121.821 120.570 -0.108 0.000 2.546 318 I HA -0.116 4.054 4.170 0.000 0.000 0.255 318 I C 2.587 178.650 176.117 -0.090 0.000 1.163 318 I CA 0.687 61.919 61.300 -0.112 0.000 1.457 318 I CB -0.402 37.486 38.000 -0.186 0.000 1.092 318 I HN 0.322 nan 8.210 nan 0.000 0.434 319 A N 0.829 123.589 122.820 -0.100 0.000 2.019 319 A HA -0.033 4.287 4.320 0.000 0.000 0.219 319 A C 1.194 178.740 177.584 -0.063 0.000 1.164 319 A CA 1.189 53.177 52.037 -0.082 0.000 0.644 319 A CB -0.688 18.257 19.000 -0.093 0.000 0.805 319 A HN 0.290 nan 8.150 nan 0.000 0.449 320 V N -3.419 116.466 119.914 -0.048 0.000 2.919 320 V HA 0.760 4.880 4.120 0.000 0.000 0.316 320 V C -0.567 175.541 176.094 0.025 0.000 1.077 320 V CA -1.390 60.904 62.300 -0.010 0.000 0.977 320 V CB 1.691 33.538 31.823 0.041 0.000 1.039 320 V HN 0.157 nan 8.190 nan 0.000 0.441 321 K N 1.263 121.695 120.400 0.053 0.000 2.182 321 K HA 0.467 4.787 4.320 0.000 0.000 0.262 321 K C -0.201 176.470 176.600 0.119 0.000 0.957 321 K CA 0.178 56.503 56.287 0.063 0.000 0.842 321 K CB 0.698 33.228 32.500 0.051 0.000 1.099 321 K HN 0.859 nan 8.250 nan 0.000 0.438 322 D N 1.367 121.817 120.400 0.082 0.000 2.811 322 D HA -0.182 4.458 4.640 0.000 0.000 0.231 322 D C -0.115 176.238 176.300 0.087 0.000 1.157 322 D CA 1.811 55.846 54.000 0.058 0.000 0.716 322 D CB -1.090 39.703 40.800 -0.012 0.000 1.077 322 D HN 0.696 nan 8.370 nan 0.000 0.428 323 G N -1.306 107.591 108.800 0.163 0.000 2.727 323 G HA2 0.692 4.652 3.960 0.000 0.000 0.289 323 G HA3 0.692 4.652 3.960 0.000 0.000 0.289 323 G C -1.299 173.559 174.900 -0.069 0.000 1.418 323 G CA -0.654 44.514 45.100 0.113 0.000 0.818 323 G HN 0.071 nan 8.290 nan 0.000 0.486 324 I N 0.825 121.271 120.570 -0.206 0.000 2.478 324 I HA 0.306 4.476 4.170 0.000 0.000 0.287 324 I C -0.645 175.375 176.117 -0.161 0.000 1.042 324 I CA -0.441 60.745 61.300 -0.189 0.000 1.067 324 I CB 1.664 39.506 38.000 -0.264 0.000 1.233 324 I HN 0.282 nan 8.210 nan 0.000 0.431 325 L N 6.633 127.813 121.223 -0.072 0.000 2.334 325 L HA 0.332 4.672 4.340 0.000 0.000 0.286 325 L C 0.254 177.177 176.870 0.089 0.000 1.108 325 L CA -0.103 54.718 54.840 -0.032 0.000 0.875 325 L CB 0.043 42.007 42.059 -0.159 0.000 1.246 325 L HN 0.318 nan 8.230 nan 0.000 0.439 326 L N 2.325 123.605 121.223 0.096 0.000 2.436 326 L HA 0.255 4.595 4.340 0.000 0.000 0.265 326 L C 1.436 178.395 176.870 0.147 0.000 1.168 326 L CA -0.242 54.627 54.840 0.049 0.000 0.815 326 L CB 0.977 43.023 42.059 -0.022 0.000 1.109 326 L HN 0.644 nan 8.230 nan 0.000 0.462 327 A N 0.514 123.389 122.820 0.092 0.000 2.261 327 A HA -0.012 4.308 4.320 0.000 0.000 0.208 327 A C 1.379 178.975 177.584 0.020 0.000 1.223 327 A CA 0.895 52.978 52.037 0.077 0.000 0.833 327 A CB -0.862 18.188 19.000 0.083 0.000 0.830 327 A HN 0.877 nan 8.150 nan 0.000 0.483 328 T N -5.140 109.419 114.554 0.008 0.000 3.044 328 T HA 0.429 4.779 4.350 0.000 0.000 0.260 328 T C 1.012 175.672 174.700 -0.065 0.000 1.019 328 T CA 0.768 62.852 62.100 -0.027 0.000 0.921 328 T CB 0.011 68.869 68.868 -0.016 0.000 1.053 328 T HN 1.635 nan 8.240 nan 0.000 0.533 329 G N 1.460 110.200 108.800 -0.100 0.000 2.341 329 G HA2 -0.096 3.864 3.960 0.000 0.000 0.278 329 G HA3 -0.096 3.864 3.960 0.000 0.000 0.278 329 G C -0.429 174.481 174.900 0.016 0.000 1.111 329 G CA 0.048 44.987 45.100 -0.268 0.000 0.982 329 G HN 0.869 nan 8.290 nan 0.000 0.502 330 L N 1.512 122.851 121.223 0.194 0.000 2.529 330 L HA 0.477 4.817 4.340 0.000 0.000 0.260 330 L C 0.329 177.343 176.870 0.239 0.000 0.997 330 L CA -1.047 53.906 54.840 0.188 0.000 0.885 330 L CB 0.800 42.901 42.059 0.071 0.000 1.185 330 L HN 0.461 nan 8.230 nan 0.000 0.442 331 H N 4.177 123.371 119.070 0.207 0.000 2.815 331 H HA 0.430 4.986 4.556 0.000 0.000 0.350 331 H C -1.448 173.929 175.328 0.082 0.000 1.080 331 H CA 0.048 56.151 56.048 0.092 0.000 1.433 331 H CB 1.371 31.152 29.762 0.033 0.000 1.432 331 H HN 0.398 nan 8.280 nan 0.000 0.592 332 V N 6.809 126.426 119.914 -0.496 0.000 2.419 332 V HA 0.087 4.207 4.120 0.000 0.000 0.287 332 V C 0.565 176.442 176.094 -0.361 0.000 1.017 332 V CA -0.869 61.279 62.300 -0.252 0.000 0.844 332 V CB 0.920 32.679 31.823 -0.107 0.000 1.011 332 V HN 0.834 nan 8.190 nan 0.000 0.429 333 H N 4.253 123.186 119.070 -0.229 0.000 2.801 333 H HA 0.102 4.658 4.556 0.000 0.000 0.377 333 H C 1.256 176.381 175.328 -0.337 0.000 1.304 333 H CA 0.503 56.504 56.048 -0.080 0.000 1.451 333 H CB 0.914 30.718 29.762 0.069 0.000 1.474 333 H HN 0.651 nan 8.280 nan 0.000 0.620 334 R N 2.275 122.133 120.500 -1.070 0.000 2.377 334 R HA -0.073 4.267 4.340 0.000 0.000 0.207 334 R C 0.397 176.270 176.300 -0.712 0.000 1.075 334 R CA 1.327 56.687 56.100 -1.232 0.000 1.035 334 R CB -0.039 29.860 30.300 -0.668 0.000 0.857 334 R HN 0.622 nan 8.270 nan 0.000 0.475 335 N N -1.811 116.721 118.700 -0.281 0.000 2.382 335 N HA 0.047 4.787 4.740 0.000 0.000 0.200 335 N C 0.737 176.199 175.510 -0.080 0.000 1.122 335 N CA 0.119 53.101 53.050 -0.113 0.000 0.870 335 N CB 0.721 39.241 38.487 0.054 0.000 1.176 335 N HN 0.030 nan 8.380 nan 0.000 0.474 336 S N 0.699 116.347 115.700 -0.087 0.000 2.489 336 S HA 0.069 4.539 4.470 0.000 0.000 0.228 336 S C 1.874 176.414 174.600 -0.100 0.000 0.995 336 S CA 0.538 58.699 58.200 -0.065 0.000 0.934 336 S CB 0.059 63.233 63.200 -0.043 0.000 0.771 336 S HN 0.384 nan 8.310 nan 0.000 0.522 337 A N 2.129 124.829 122.820 -0.201 0.000 1.831 337 A HA -0.043 4.277 4.320 0.000 0.000 0.213 337 A C 1.769 179.304 177.584 -0.081 0.000 1.223 337 A CA 1.299 53.216 52.037 -0.199 0.000 0.604 337 A CB -1.157 17.507 19.000 -0.559 0.000 0.878 337 A HN 0.418 nan 8.150 nan 0.000 0.450 338 H N 0.162 119.092 119.070 -0.233 0.000 2.357 338 H HA -0.139 4.418 4.556 0.000 0.000 0.296 338 H C 2.627 177.909 175.328 -0.077 0.000 1.108 338 H CA 1.907 57.881 56.048 -0.123 0.000 1.273 338 H CB -0.364 29.327 29.762 -0.118 0.000 1.367 338 H HN 0.546 nan 8.280 nan 0.000 0.498 339 S N -0.047 115.680 115.700 0.045 0.000 2.355 339 S HA -0.112 4.358 4.470 0.000 0.000 0.222 339 S C 2.321 176.918 174.600 -0.005 0.000 1.031 339 S CA 0.982 59.189 58.200 0.012 0.000 0.993 339 S CB -0.416 62.783 63.200 -0.003 0.000 0.859 339 S HN 0.472 nan 8.310 nan 0.000 0.453 340 A N -0.170 122.637 122.820 -0.021 0.000 2.209 340 A HA 0.460 4.780 4.320 0.000 0.000 0.212 340 A C 1.676 179.255 177.584 -0.008 0.000 1.158 340 A CA 0.996 53.019 52.037 -0.023 0.000 0.742 340 A CB -1.086 17.886 19.000 -0.047 0.000 0.790 340 A HN 1.595 nan 8.150 nan 0.000 0.472 341 G N -2.104 106.689 108.800 -0.011 0.000 2.143 341 G HA2 -0.094 3.866 3.960 0.000 0.000 0.175 341 G HA3 -0.094 3.866 3.960 0.000 0.000 0.175 341 G C 0.410 175.334 174.900 0.040 0.000 1.004 341 G CA 0.419 45.518 45.100 -0.002 0.000 0.671 341 G HN 1.602 nan 8.290 nan 0.000 0.512 342 V N -2.352 117.555 119.914 -0.011 0.000 2.925 342 V HA 0.726 4.846 4.120 0.000 0.000 0.361 342 V C 1.634 177.655 176.094 -0.121 0.000 1.361 342 V CA 0.832 63.101 62.300 -0.052 0.000 1.184 342 V CB -0.101 31.676 31.823 -0.078 0.000 1.245 342 V HN 0.763 nan 8.190 nan 0.000 0.575 343 G N 1.742 110.378 108.800 -0.274 0.000 2.524 343 G HA2 -0.101 3.859 3.960 0.000 0.000 0.215 343 G HA3 -0.101 3.859 3.960 0.000 0.000 0.215 343 G C 1.626 176.233 174.900 -0.488 0.000 1.239 343 G CA 1.405 46.032 45.100 -0.788 0.000 0.798 343 G HN 0.947 nan 8.290 nan 0.000 0.557 344 A N 0.178 122.825 122.820 -0.289 0.000 1.997 344 A HA -0.108 4.212 4.320 0.000 0.000 0.221 344 A C 2.370 179.955 177.584 0.002 0.000 1.172 344 A CA 1.958 53.944 52.037 -0.085 0.000 0.645 344 A CB -0.376 18.605 19.000 -0.032 0.000 0.813 344 A HN 0.503 nan 8.150 nan 0.000 0.454 345 I N -2.178 118.396 120.570 0.006 0.000 2.277 345 I HA -0.055 4.115 4.170 0.000 0.000 0.243 345 I C 2.046 178.182 176.117 0.032 0.000 1.094 345 I CA 1.229 62.534 61.300 0.009 0.000 1.393 345 I CB -0.463 37.486 38.000 -0.085 0.000 1.078 345 I HN 0.365 nan 8.210 nan 0.000 0.417 346 F N 1.969 121.858 119.950 -0.101 0.000 2.043 346 F HA -0.360 4.167 4.527 -0.000 0.000 0.297 346 F C 2.131 177.923 175.800 -0.014 0.000 1.118 346 F CA 2.450 60.413 58.000 -0.061 0.000 1.202 346 F CB -0.861 38.104 39.000 -0.059 0.000 0.965 346 F HN 0.185 nan 8.300 nan 0.000 0.482 347 D N 0.114 120.733 120.400 0.364 0.000 2.127 347 D HA -0.256 4.384 4.640 0.000 0.000 0.190 347 D C 2.443 178.773 176.300 0.049 0.000 1.000 347 D CA 1.872 56.017 54.000 0.240 0.000 0.839 347 D CB -0.661 40.267 40.800 0.214 0.000 0.955 347 D HN 0.293 nan 8.370 nan 0.000 0.446 348 R N 0.363 120.881 120.500 0.030 0.000 2.103 348 R HA -0.147 4.193 4.340 0.000 0.000 0.242 348 R C 2.265 178.536 176.300 -0.048 0.000 1.142 348 R CA 1.133 57.229 56.100 -0.006 0.000 0.960 348 R CB -0.339 29.962 30.300 0.001 0.000 0.858 348 R HN 0.084 nan 8.270 nan 0.000 0.439 349 V N 1.302 121.167 119.914 -0.082 0.000 2.295 349 V HA -0.270 3.850 4.120 0.000 0.000 0.246 349 V C 2.398 178.407 176.094 -0.141 0.000 1.049 349 V CA 1.627 63.865 62.300 -0.102 0.000 1.024 349 V CB -0.418 31.356 31.823 -0.080 0.000 0.648 349 V HN 0.308 nan 8.190 nan 0.000 0.447 350 L N -0.238 120.852 121.223 -0.221 0.000 1.925 350 L HA -0.189 4.151 4.340 0.000 0.000 0.215 350 L C 2.813 179.631 176.870 -0.086 0.000 1.082 350 L CA 2.489 57.220 54.840 -0.183 0.000 0.764 350 L CB -1.441 40.496 42.059 -0.204 0.000 0.887 350 L HN 0.409 nan 8.230 nan 0.000 0.432 351 T N -0.784 113.743 114.554 -0.046 0.000 2.680 351 T HA -0.238 4.112 4.350 0.000 0.000 0.268 351 T C 1.687 176.369 174.700 -0.029 0.000 1.033 351 T CA 1.954 64.041 62.100 -0.022 0.000 1.152 351 T CB -0.052 68.817 68.868 0.002 0.000 0.859 351 T HN 0.266 nan 8.240 nan 0.000 0.452 352 E N 0.052 120.228 120.200 -0.039 0.000 2.140 352 E HA 0.208 4.558 4.350 0.000 0.000 0.191 352 E C 2.215 178.783 176.600 -0.055 0.000 0.973 352 E CA 0.563 56.938 56.400 -0.041 0.000 0.829 352 E CB -0.014 29.662 29.700 -0.040 0.000 0.781 352 E HN 0.530 nan 8.360 nan 0.000 0.466 353 L N -0.626 120.556 121.223 -0.068 0.000 2.546 353 L HA 0.087 4.427 4.340 0.000 0.000 0.182 353 L C 2.374 179.205 176.870 -0.065 0.000 1.167 353 L CA 0.171 54.964 54.840 -0.079 0.000 0.845 353 L CB -0.767 41.227 42.059 -0.108 0.000 1.134 353 L HN -0.134 nan 8.230 nan 0.000 0.500 354 V N 0.087 119.958 119.914 -0.072 0.000 2.231 354 V HA -0.354 3.766 4.120 0.000 0.000 0.248 354 V C 2.821 178.887 176.094 -0.046 0.000 1.054 354 V CA 2.409 64.673 62.300 -0.060 0.000 1.015 354 V CB -0.499 31.273 31.823 -0.085 0.000 0.638 354 V HN 0.494 nan 8.190 nan 0.000 0.444 355 S N -0.881 114.792 115.700 -0.046 0.000 2.359 355 S HA -0.261 4.209 4.470 0.000 0.000 0.222 355 S C 2.167 176.752 174.600 -0.025 0.000 1.038 355 S CA 1.799 59.981 58.200 -0.031 0.000 1.051 355 S CB -0.273 62.912 63.200 -0.025 0.000 0.944 355 S HN 0.474 nan 8.310 nan 0.000 0.433 356 K N 0.844 121.227 120.400 -0.028 0.000 2.009 356 K HA -0.071 4.249 4.320 0.000 0.000 0.210 356 K C 2.234 178.821 176.600 -0.021 0.000 1.049 356 K CA 1.662 57.934 56.287 -0.026 0.000 0.929 356 K CB -0.842 31.637 32.500 -0.034 0.000 0.714 356 K HN 0.515 nan 8.250 nan 0.000 0.440 357 M N 0.176 119.767 119.600 -0.014 0.000 2.106 357 M HA -0.218 4.262 4.480 0.000 0.000 0.259 357 M C 2.420 178.733 176.300 0.020 0.000 1.068 357 M CA 1.649 56.960 55.300 0.018 0.000 1.100 357 M CB -0.359 32.283 32.600 0.071 0.000 1.351 357 M HN 0.149 nan 8.290 nan 0.000 0.404 358 R N 0.827 121.325 120.500 -0.003 0.000 2.075 358 R HA -0.169 4.171 4.340 0.000 0.000 0.230 358 R C 1.492 177.788 176.300 -0.007 0.000 1.140 358 R CA 2.044 58.136 56.100 -0.013 0.000 0.928 358 R CB -0.411 29.874 30.300 -0.025 0.000 0.834 358 R HN 0.263 nan 8.270 nan 0.000 0.429 359 D N 0.873 121.268 120.400 -0.009 0.000 2.362 359 D HA -0.186 4.454 4.640 0.000 0.000 0.215 359 D C 1.000 177.297 176.300 -0.006 0.000 0.978 359 D CA 1.593 55.590 54.000 -0.006 0.000 0.921 359 D CB -0.011 40.785 40.800 -0.008 0.000 0.895 359 D HN 0.524 nan 8.370 nan 0.000 0.494 360 M N -1.706 117.887 119.600 -0.012 0.000 3.114 360 M HA 0.240 4.720 4.480 0.000 0.000 0.386 360 M C -0.612 175.667 176.300 -0.035 0.000 1.417 360 M CA -0.491 54.794 55.300 -0.025 0.000 0.785 360 M CB 0.749 33.324 32.600 -0.042 0.000 1.413 360 M HN -0.376 nan 8.290 nan 0.000 0.498 361 Q N 2.400 122.201 119.800 0.002 0.000 2.357 361 Q HA -0.152 4.188 4.340 0.000 0.000 0.366 361 Q C -0.484 175.526 176.000 0.015 0.000 1.256 361 Q CA 1.036 56.858 55.803 0.031 0.000 1.183 361 Q CB -0.545 28.237 28.738 0.073 0.000 1.346 361 Q HN 0.773 nan 8.270 nan 0.000 0.307 362 M N 2.805 122.428 119.600 0.038 0.000 2.146 362 M HA 0.054 4.534 4.480 0.000 0.000 0.352 362 M C 0.222 176.619 176.300 0.161 0.000 1.343 362 M CA -0.112 55.200 55.300 0.022 0.000 1.115 362 M CB 0.355 32.959 32.600 0.006 0.000 1.657 362 M HN 0.316 nan 8.290 nan 0.000 0.471 363 D N 4.426 124.904 120.400 0.131 0.000 2.478 363 D HA 0.164 4.805 4.640 0.000 0.000 0.269 363 D C 0.121 176.460 176.300 0.064 0.000 1.232 363 D CA -0.455 53.660 54.000 0.191 0.000 1.059 363 D CB 0.595 41.543 40.800 0.246 0.000 1.104 363 D HN 0.544 nan 8.370 nan 0.000 0.566 364 K N -1.119 119.346 120.400 0.109 0.000 2.555 364 K HA -0.007 4.313 4.320 0.000 0.000 0.193 364 K C 1.136 177.698 176.600 -0.063 0.000 1.032 364 K CA 0.582 56.879 56.287 0.015 0.000 1.004 364 K CB -0.105 32.453 32.500 0.097 0.000 0.804 364 K HN 0.388 nan 8.250 nan 0.000 0.496 365 T N 1.307 115.794 114.554 -0.111 0.000 2.904 365 T HA -0.037 4.313 4.350 0.000 0.000 0.243 365 T C 1.505 176.029 174.700 -0.294 0.000 1.024 365 T CA 0.705 62.638 62.100 -0.278 0.000 1.158 365 T CB 0.064 68.560 68.868 -0.620 0.000 0.867 365 T HN 0.264 nan 8.240 nan 0.000 0.429 366 E N 1.240 121.295 120.200 -0.242 0.000 2.110 366 E HA -0.111 4.239 4.350 0.000 0.000 0.193 366 E C 2.086 178.613 176.600 -0.121 0.000 0.988 366 E CA 0.701 57.036 56.400 -0.108 0.000 0.804 366 E CB -0.307 29.394 29.700 0.001 0.000 0.745 366 E HN 0.212 nan 8.360 nan 0.000 0.458 367 L N 1.296 122.402 121.223 -0.195 0.000 1.921 367 L HA -0.120 4.220 4.340 0.000 0.000 0.219 367 L C 2.416 179.197 176.870 -0.149 0.000 1.081 367 L CA 2.554 57.233 54.840 -0.269 0.000 0.771 367 L CB -1.191 40.582 42.059 -0.477 0.000 0.888 367 L HN 0.121 nan 8.230 nan 0.000 0.433 368 G N -1.284 107.468 108.800 -0.080 0.000 2.562 368 G HA2 -0.350 3.610 3.960 0.000 0.000 0.223 368 G HA3 -0.350 3.610 3.960 0.000 0.000 0.223 368 G C 1.543 176.494 174.900 0.085 0.000 1.102 368 G CA 1.316 46.472 45.100 0.094 0.000 0.742 368 G HN 0.617 nan 8.290 nan 0.000 0.587 369 C N -0.124 119.172 119.300 -0.006 0.000 2.462 369 C HA 0.126 4.587 4.460 0.000 0.000 0.278 369 C C 2.879 177.859 174.990 -0.017 0.000 1.253 369 C CA 0.511 59.529 59.018 -0.000 0.000 1.713 369 C CB -1.003 26.746 27.740 0.015 0.000 2.049 369 C HN 0.451 nan 8.230 nan 0.000 0.477 370 L N 0.424 121.620 121.223 -0.045 0.000 2.042 370 L HA -0.168 4.172 4.340 0.000 0.000 0.210 370 L C 2.816 179.642 176.870 -0.073 0.000 1.076 370 L CA 1.504 56.294 54.840 -0.082 0.000 0.749 370 L CB -0.848 41.146 42.059 -0.109 0.000 0.893 370 L HN 0.387 nan 8.230 nan 0.000 0.432 371 R N -0.168 120.306 120.500 -0.044 0.000 2.249 371 R HA -0.135 4.205 4.340 0.000 0.000 0.230 371 R C 2.043 178.459 176.300 0.194 0.000 1.121 371 R CA 1.242 57.339 56.100 -0.006 0.000 0.997 371 R CB -0.288 29.955 30.300 -0.095 0.000 0.867 371 R HN 0.391 nan 8.270 nan 0.000 0.465 372 A N 0.663 123.524 122.820 0.069 0.000 1.924 372 A HA 0.068 4.388 4.320 0.000 0.000 0.211 372 A C 2.107 179.568 177.584 -0.204 0.000 1.198 372 A CA 0.109 52.051 52.037 -0.159 0.000 0.657 372 A CB -0.098 18.802 19.000 -0.168 0.000 0.852 372 A HN 0.089 nan 8.150 nan 0.000 0.454 373 I N -0.235 120.268 120.570 -0.112 0.000 2.264 373 I HA -0.241 3.929 4.170 0.000 0.000 0.248 373 I C 2.340 178.416 176.117 -0.069 0.000 1.111 373 I CA 1.112 62.331 61.300 -0.134 0.000 1.382 373 I CB -0.289 37.562 38.000 -0.249 0.000 1.060 373 I HN 0.159 nan 8.210 nan 0.000 0.418 374 V N 0.627 120.498 119.914 -0.072 0.000 2.221 374 V HA -0.290 3.830 4.120 0.000 0.000 0.242 374 V C 2.396 178.483 176.094 -0.012 0.000 1.041 374 V CA 1.800 64.073 62.300 -0.045 0.000 0.995 374 V CB -0.569 31.210 31.823 -0.074 0.000 0.635 374 V HN 0.334 nan 8.190 nan 0.000 0.448 375 L N -0.063 121.130 121.223 -0.049 0.000 2.054 375 L HA -0.202 4.138 4.340 0.000 0.000 0.220 375 L C 1.046 177.966 176.870 0.083 0.000 1.081 375 L CA 2.018 56.832 54.840 -0.045 0.000 0.780 375 L CB -0.806 41.115 42.059 -0.230 0.000 0.893 375 L HN 0.283 nan 8.230 nan 0.000 0.438 376 F N 0.808 120.818 119.950 0.100 0.000 2.605 376 F HA 0.286 4.813 4.527 0.000 0.000 0.352 376 F C 0.465 176.300 175.800 0.057 0.000 1.236 376 F CA -0.902 57.149 58.000 0.085 0.000 1.267 376 F CB -1.355 37.685 39.000 0.066 0.000 1.632 376 F HN 0.192 nan 8.300 nan 0.000 0.639 377 N N 4.070 122.909 118.700 0.232 0.000 2.518 377 N HA 0.329 5.069 4.740 0.000 0.000 0.254 377 N C -1.764 173.820 175.510 0.123 0.000 0.979 377 N CA -2.179 50.958 53.050 0.145 0.000 0.930 377 N CB 1.821 40.365 38.487 0.095 0.000 1.152 377 N HN -0.064 nan 8.380 nan 0.000 0.505 378 P HA -0.070 nan 4.420 nan 0.000 0.220 378 P C -0.404 176.933 177.300 0.061 0.000 1.148 378 P CA 0.963 64.109 63.100 0.076 0.000 0.803 378 P CB 0.277 32.016 31.700 0.065 0.000 0.782 379 D N 0.073 120.509 120.400 0.060 0.000 2.490 379 D HA 0.057 4.697 4.640 0.000 0.000 0.255 379 D C 0.020 176.346 176.300 0.045 0.000 1.248 379 D CA 0.547 54.575 54.000 0.046 0.000 0.887 379 D CB -0.676 40.149 40.800 0.042 0.000 0.978 379 D HN 0.079 nan 8.370 nan 0.000 0.491 380 S N 1.099 116.830 115.700 0.053 0.000 2.429 380 S HA 0.199 4.669 4.470 0.000 0.000 0.302 380 S C 0.412 175.039 174.600 0.045 0.000 1.115 380 S CA -0.913 57.319 58.200 0.054 0.000 1.095 380 S CB 1.535 64.778 63.200 0.072 0.000 0.987 380 S HN -0.049 nan 8.310 nan 0.000 0.474 381 K N 1.415 121.839 120.400 0.039 0.000 2.355 381 K HA 0.305 4.625 4.320 0.000 0.000 0.270 381 K C 1.340 177.961 176.600 0.034 0.000 1.003 381 K CA 0.633 56.939 56.287 0.033 0.000 0.957 381 K CB 0.304 32.822 32.500 0.029 0.000 0.939 381 K HN 1.021 nan 8.250 nan 0.000 0.482 382 G N 0.856 109.673 108.800 0.027 0.000 2.176 382 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 382 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 382 G C -0.204 174.711 174.900 0.025 0.000 0.979 382 G CA -0.180 44.935 45.100 0.025 0.000 0.641 382 G HN 0.415 nan 8.290 nan 0.000 0.530 383 L N 2.902 124.141 121.223 0.028 0.000 2.515 383 L HA 0.503 4.843 4.340 0.000 0.000 0.281 383 L C 1.910 178.788 176.870 0.013 0.000 1.131 383 L CA 0.949 55.804 54.840 0.026 0.000 0.905 383 L CB 0.592 42.672 42.059 0.033 0.000 1.246 383 L HN 0.455 nan 8.230 nan 0.000 0.463 384 S N 2.278 117.982 115.700 0.007 0.000 2.453 384 S HA -0.022 4.448 4.470 0.000 0.000 0.231 384 S C 1.006 175.601 174.600 -0.008 0.000 1.005 384 S CA 0.587 58.786 58.200 -0.001 0.000 0.949 384 S CB -0.184 63.013 63.200 -0.004 0.000 0.774 384 S HN 0.689 nan 8.310 nan 0.000 0.510 385 N N 1.247 119.940 118.700 -0.011 0.000 2.733 385 N HA 0.339 5.079 4.740 0.000 0.000 0.271 385 N C -2.698 172.801 175.510 -0.019 0.000 1.720 385 N CA -1.726 51.311 53.050 -0.021 0.000 0.803 385 N CB 1.226 39.691 38.487 -0.036 0.000 1.208 385 N HN 0.002 nan 8.380 nan 0.000 0.498 386 P HA -0.101 nan 4.420 nan 0.000 0.216 386 P C 1.195 178.490 177.300 -0.008 0.000 1.150 386 P CA 1.255 64.357 63.100 0.004 0.000 0.843 386 P CB 0.407 32.114 31.700 0.011 0.000 0.787 387 A N 0.218 123.028 122.820 -0.017 0.000 1.849 387 A HA -0.342 3.978 4.320 0.000 0.000 0.216 387 A C 2.289 179.844 177.584 -0.049 0.000 1.225 387 A CA 2.360 54.382 52.037 -0.026 0.000 0.653 387 A CB -1.686 17.296 19.000 -0.029 0.000 0.844 387 A HN 0.187 nan 8.150 nan 0.000 0.453 388 E N -0.846 119.312 120.200 -0.070 0.000 2.149 388 E HA -0.258 4.092 4.350 0.000 0.000 0.215 388 E C 1.940 178.447 176.600 -0.156 0.000 1.055 388 E CA 2.289 58.620 56.400 -0.115 0.000 0.870 388 E CB -0.355 29.275 29.700 -0.117 0.000 0.764 388 E HN 0.314 nan 8.360 nan 0.000 0.463 389 V N 0.915 120.755 119.914 -0.124 0.000 2.231 389 V HA -0.313 3.807 4.120 0.000 0.000 0.248 389 V C 2.469 178.505 176.094 -0.096 0.000 1.054 389 V CA 2.476 64.699 62.300 -0.130 0.000 1.015 389 V CB -0.680 31.141 31.823 -0.002 0.000 0.638 389 V HN 0.439 nan 8.190 nan 0.000 0.444 390 E N -0.262 119.929 120.200 -0.014 0.000 2.268 390 E HA -0.161 4.189 4.350 0.000 0.000 0.195 390 E C 2.112 178.727 176.600 0.025 0.000 0.995 390 E CA 0.973 57.399 56.400 0.042 0.000 0.836 390 E CB -0.108 29.627 29.700 0.058 0.000 0.763 390 E HN 0.597 nan 8.360 nan 0.000 0.491 391 A N 1.085 123.880 122.820 -0.042 0.000 1.855 391 A HA -0.119 4.201 4.320 0.000 0.000 0.215 391 A C 2.153 179.694 177.584 -0.072 0.000 1.191 391 A CA 0.962 52.971 52.037 -0.048 0.000 0.613 391 A CB -0.599 18.349 19.000 -0.086 0.000 0.829 391 A HN 0.286 nan 8.150 nan 0.000 0.442 392 L N -0.873 120.226 121.223 -0.207 0.000 1.989 392 L HA -0.196 4.144 4.340 0.000 0.000 0.211 392 L C 2.796 179.610 176.870 -0.093 0.000 1.071 392 L CA 1.902 56.545 54.840 -0.328 0.000 0.749 392 L CB -0.558 40.917 42.059 -0.973 0.000 0.890 392 L HN 0.474 nan 8.230 nan 0.000 0.431 393 R N 0.105 120.599 120.500 -0.008 0.000 2.159 393 R HA -0.177 4.163 4.340 0.000 0.000 0.237 393 R C 2.040 178.471 176.300 0.219 0.000 1.131 393 R CA 1.200 57.426 56.100 0.209 0.000 0.982 393 R CB 0.003 30.434 30.300 0.218 0.000 0.868 393 R HN 0.374 nan 8.270 nan 0.000 0.453 394 E N 0.718 121.066 120.200 0.247 0.000 2.112 394 E HA -0.124 4.226 4.350 0.000 0.000 0.190 394 E C 1.774 178.533 176.600 0.264 0.000 0.979 394 E CA 0.976 57.583 56.400 0.345 0.000 0.814 394 E CB 0.049 29.858 29.700 0.182 0.000 0.762 394 E HN 0.389 nan 8.360 nan 0.000 0.460 395 K N 0.447 120.943 120.400 0.159 0.000 2.097 395 K HA -0.082 4.238 4.320 0.000 0.000 0.206 395 K C 2.114 178.814 176.600 0.167 0.000 1.049 395 K CA 1.010 57.379 56.287 0.137 0.000 0.933 395 K CB -0.022 32.544 32.500 0.110 0.000 0.717 395 K HN -0.048 nan 8.250 nan 0.000 0.442 396 V N 0.365 120.389 119.914 0.183 0.000 2.809 396 V HA -0.184 3.936 4.120 0.000 0.000 0.256 396 V C 1.546 177.741 176.094 0.168 0.000 1.080 396 V CA 1.327 63.717 62.300 0.150 0.000 1.102 396 V CB -0.523 31.378 31.823 0.129 0.000 0.705 396 V HN 0.234 nan 8.190 nan 0.000 0.475 397 Y N 0.395 120.816 120.300 0.200 0.000 2.439 397 Y HA 0.013 4.563 4.550 0.000 0.000 0.292 397 Y C 2.311 178.269 175.900 0.098 0.000 1.130 397 Y CA 0.723 58.984 58.100 0.268 0.000 1.254 397 Y CB -0.502 38.109 38.460 0.253 0.000 1.000 397 Y HN 0.219 nan 8.280 nan 0.000 0.554 398 A N -0.935 122.011 122.820 0.209 0.000 1.844 398 A HA -0.090 4.230 4.320 0.000 0.000 0.212 398 A C 2.395 180.014 177.584 0.058 0.000 1.221 398 A CA 1.457 53.539 52.037 0.075 0.000 0.607 398 A CB -1.013 18.035 19.000 0.079 0.000 0.878 398 A HN 0.284 nan 8.150 nan 0.000 0.451 399 S N -0.008 115.752 115.700 0.100 0.000 2.387 399 S HA -0.187 4.283 4.470 0.000 0.000 0.230 399 S C 1.800 176.490 174.600 0.151 0.000 1.035 399 S CA 1.631 59.897 58.200 0.110 0.000 1.014 399 S CB -0.457 62.806 63.200 0.104 0.000 0.836 399 S HN 0.442 nan 8.310 nan 0.000 0.466 400 L N 1.702 123.028 121.223 0.171 0.000 2.217 400 L HA 0.084 4.424 4.340 0.000 0.000 0.211 400 L C 2.103 179.110 176.870 0.228 0.000 1.107 400 L CA 1.715 56.708 54.840 0.255 0.000 0.783 400 L CB -0.602 41.671 42.059 0.356 0.000 0.919 400 L HN 0.331 nan 8.230 nan 0.000 0.442 401 E N -1.053 119.100 120.200 -0.079 0.000 2.250 401 E HA -0.039 4.311 4.350 0.000 0.000 0.192 401 E C 2.023 178.587 176.600 -0.059 0.000 0.986 401 E CA 0.672 56.885 56.400 -0.312 0.000 0.849 401 E CB 0.069 29.255 29.700 -0.855 0.000 0.797 401 E HN 0.545 nan 8.360 nan 0.000 0.482 402 A N 1.027 123.852 122.820 0.010 0.000 1.828 402 A HA -0.232 4.088 4.320 0.000 0.000 0.215 402 A C 2.072 179.739 177.584 0.138 0.000 1.203 402 A CA 1.610 53.682 52.037 0.058 0.000 0.614 402 A CB -1.368 17.671 19.000 0.065 0.000 0.844 402 A HN 0.580 nan 8.150 nan 0.000 0.445 403 Y N -0.192 120.173 120.300 0.109 0.000 2.181 403 Y HA -0.327 4.223 4.550 0.000 0.000 0.284 403 Y C 2.584 178.619 175.900 0.224 0.000 1.179 403 Y CA 1.655 59.867 58.100 0.186 0.000 1.179 403 Y CB -0.770 37.790 38.460 0.166 0.000 0.973 403 Y HN 0.388 nan 8.280 nan 0.000 0.519 404 C N 0.900 120.364 119.300 0.275 0.000 2.429 404 C HA -0.147 4.313 4.460 0.000 0.000 0.277 404 C C 2.732 177.793 174.990 0.118 0.000 1.262 404 C CA 1.441 60.608 59.018 0.248 0.000 1.733 404 C CB -0.895 27.019 27.740 0.291 0.000 2.010 404 C HN 0.529 nan 8.230 nan 0.000 0.483 405 K N -0.224 120.213 120.400 0.061 0.000 2.076 405 K HA -0.086 4.234 4.320 0.000 0.000 0.204 405 K C 1.713 178.299 176.600 -0.023 0.000 1.051 405 K CA 1.523 57.828 56.287 0.030 0.000 0.949 405 K CB -1.005 31.508 32.500 0.021 0.000 0.726 405 K HN 0.722 nan 8.250 nan 0.000 0.443 406 H N 1.813 120.816 119.070 -0.111 0.000 2.251 406 H HA -0.147 4.409 4.556 0.000 0.000 0.294 406 H C 2.097 177.276 175.328 -0.247 0.000 1.078 406 H CA 2.495 58.450 56.048 -0.155 0.000 1.246 406 H CB 0.016 29.684 29.762 -0.155 0.000 1.358 406 H HN -0.079 nan 8.280 nan 0.000 0.488 407 K N -0.451 119.446 120.400 -0.837 0.000 2.057 407 K HA -0.044 4.276 4.320 0.000 0.000 0.206 407 K C 0.226 176.294 176.600 -0.887 0.000 1.050 407 K CA 1.378 57.049 56.287 -1.026 0.000 0.935 407 K CB -0.031 31.772 32.500 -1.161 0.000 0.715 407 K HN 0.483 nan 8.250 nan 0.000 0.439 408 Y N 0.247 120.390 120.300 -0.261 0.000 2.602 408 Y HA 0.279 4.829 4.550 0.000 0.000 0.373 408 Y C -1.998 173.851 175.900 -0.084 0.000 0.960 408 Y CA -1.989 56.035 58.100 -0.126 0.000 1.281 408 Y CB 1.052 39.480 38.460 -0.053 0.000 1.308 408 Y HN 0.123 nan 8.280 nan 0.000 0.595 409 P HA -0.075 nan 4.420 nan 0.000 0.253 409 P C 0.542 177.845 177.300 0.005 0.000 1.281 409 P CA 0.780 63.873 63.100 -0.013 0.000 0.792 409 P CB 0.432 32.101 31.700 -0.052 0.000 1.193 410 E N 0.304 120.517 120.200 0.022 0.000 2.307 410 E HA -0.042 4.308 4.350 0.000 0.000 0.195 410 E C 0.549 177.176 176.600 0.045 0.000 0.975 410 E CA 0.354 56.769 56.400 0.025 0.000 0.878 410 E CB -0.289 29.425 29.700 0.022 0.000 0.845 410 E HN 0.435 nan 8.360 nan 0.000 0.488 411 Q N 1.773 121.617 119.800 0.073 0.000 2.314 411 Q HA 0.405 4.745 4.340 0.000 0.000 0.259 411 Q C -2.381 173.658 176.000 0.065 0.000 0.951 411 Q CA -2.244 53.599 55.803 0.067 0.000 0.909 411 Q CB 1.560 30.343 28.738 0.074 0.000 1.236 411 Q HN -0.251 nan 8.270 nan 0.000 0.444 412 P HA -0.202 nan 4.420 nan 0.000 0.218 412 P C 0.566 177.909 177.300 0.071 0.000 1.073 412 P CA 1.029 64.160 63.100 0.051 0.000 0.944 412 P CB -0.168 31.556 31.700 0.040 0.000 0.572 413 G N -0.316 108.526 108.800 0.070 0.000 3.197 413 G HA2 -0.033 3.927 3.960 0.000 0.000 0.257 413 G HA3 -0.033 3.927 3.960 0.000 0.000 0.257 413 G C 0.988 175.946 174.900 0.097 0.000 0.835 413 G CA -0.216 44.943 45.100 0.098 0.000 2.001 413 G HN 0.245 nan 8.290 nan 0.000 0.625 414 R N 0.417 120.982 120.500 0.108 0.000 2.148 414 R HA -0.063 4.277 4.340 0.000 0.000 0.223 414 R C 1.688 178.065 176.300 0.128 0.000 1.088 414 R CA 0.511 56.658 56.100 0.078 0.000 0.985 414 R CB -0.167 30.166 30.300 0.055 0.000 0.880 414 R HN 0.467 nan 8.270 nan 0.000 0.451 415 F N 1.203 121.176 119.950 0.039 0.000 2.102 415 F HA -0.077 4.450 4.527 0.000 0.000 0.298 415 F C 2.091 177.923 175.800 0.054 0.000 1.105 415 F CA 1.327 59.364 58.000 0.062 0.000 1.239 415 F CB -0.638 38.410 39.000 0.081 0.000 0.991 415 F HN 0.064 nan 8.300 nan 0.000 0.474 416 A N 0.367 123.200 122.820 0.021 0.000 1.883 416 A HA -0.236 4.084 4.320 0.000 0.000 0.217 416 A C 2.335 179.856 177.584 -0.104 0.000 1.186 416 A CA 1.986 53.972 52.037 -0.084 0.000 0.624 416 A CB -0.847 18.161 19.000 0.013 0.000 0.822 416 A HN 0.438 nan 8.150 nan 0.000 0.444 417 K N -1.040 119.333 120.400 -0.046 0.000 2.001 417 K HA -0.191 4.130 4.320 0.000 0.000 0.214 417 K C 1.857 178.408 176.600 -0.082 0.000 1.050 417 K CA 1.651 57.908 56.287 -0.050 0.000 0.934 417 K CB -0.472 32.011 32.500 -0.028 0.000 0.718 417 K HN 0.310 nan 8.250 nan 0.000 0.443 418 L N 1.072 122.240 121.223 -0.091 0.000 2.021 418 L HA -0.237 4.103 4.340 0.000 0.000 0.215 418 L C 2.144 178.928 176.870 -0.143 0.000 1.074 418 L CA 1.686 56.462 54.840 -0.106 0.000 0.760 418 L CB -0.614 41.399 42.059 -0.076 0.000 0.889 418 L HN 0.220 nan 8.230 nan 0.000 0.433 419 L N -2.059 119.037 121.223 -0.213 0.000 2.217 419 L HA -0.158 4.182 4.340 0.000 0.000 0.211 419 L C 2.325 179.125 176.870 -0.116 0.000 1.107 419 L CA 0.198 54.926 54.840 -0.186 0.000 0.783 419 L CB -0.515 41.387 42.059 -0.261 0.000 0.919 419 L HN 0.209 nan 8.230 nan 0.000 0.442 420 L N -0.013 121.149 121.223 -0.102 0.000 2.351 420 L HA -0.174 4.166 4.340 0.000 0.000 0.220 420 L C 2.690 179.521 176.870 -0.065 0.000 1.127 420 L CA 1.353 56.151 54.840 -0.070 0.000 0.786 420 L CB -0.430 41.595 42.059 -0.057 0.000 0.914 420 L HN 0.146 nan 8.230 nan 0.000 0.443 421 R N -0.912 119.542 120.500 -0.077 0.000 2.075 421 R HA 0.014 4.354 4.340 0.000 0.000 0.226 421 R C 2.168 178.420 176.300 -0.079 0.000 1.114 421 R CA 0.989 57.043 56.100 -0.077 0.000 0.972 421 R CB -0.853 29.394 30.300 -0.088 0.000 0.869 421 R HN 0.380 nan 8.270 nan 0.000 0.437 422 L N 0.813 121.988 121.223 -0.081 0.000 2.085 422 L HA -0.239 4.101 4.340 0.000 0.000 0.218 422 L C -0.561 176.272 176.870 -0.062 0.000 1.080 422 L CA 1.967 56.763 54.840 -0.075 0.000 0.776 422 L CB -1.727 40.295 42.059 -0.061 0.000 0.891 422 L HN 0.152 nan 8.230 nan 0.000 0.437 423 P HA -0.141 nan 4.420 nan 0.000 0.214 423 P C 1.531 178.803 177.300 -0.046 0.000 1.162 423 P CA 1.755 64.830 63.100 -0.041 0.000 0.879 423 P CB -0.045 31.636 31.700 -0.033 0.000 0.786 424 A N -0.685 122.106 122.820 -0.049 0.000 2.024 424 A HA -0.185 4.135 4.320 0.000 0.000 0.220 424 A C 2.098 179.644 177.584 -0.063 0.000 1.164 424 A CA 1.471 53.478 52.037 -0.050 0.000 0.643 424 A CB -1.613 17.357 19.000 -0.050 0.000 0.806 424 A HN 0.182 nan 8.150 nan 0.000 0.451 425 L N -0.628 120.547 121.223 -0.080 0.000 2.156 425 L HA 0.003 4.343 4.340 0.000 0.000 0.208 425 L C 2.265 179.075 176.870 -0.100 0.000 1.095 425 L CA 2.140 56.917 54.840 -0.104 0.000 0.770 425 L CB -0.550 41.434 42.059 -0.126 0.000 0.914 425 L HN 0.362 nan 8.230 nan 0.000 0.439 426 R N -0.195 120.256 120.500 -0.081 0.000 2.075 426 R HA -0.093 4.247 4.340 0.000 0.000 0.230 426 R C 2.299 178.561 176.300 -0.063 0.000 1.140 426 R CA 2.217 58.273 56.100 -0.074 0.000 0.928 426 R CB -1.222 29.046 30.300 -0.053 0.000 0.834 426 R HN 0.404 nan 8.270 nan 0.000 0.429 427 S N 0.238 115.910 115.700 -0.047 0.000 2.359 427 S HA -0.129 4.341 4.470 0.000 0.000 0.223 427 S C 1.964 176.545 174.600 -0.033 0.000 1.039 427 S CA 1.657 59.837 58.200 -0.033 0.000 1.042 427 S CB -0.384 62.801 63.200 -0.025 0.000 0.915 427 S HN 0.341 nan 8.310 nan 0.000 0.439 428 I N 0.930 121.474 120.570 -0.043 0.000 2.179 428 I HA -0.170 4.000 4.170 0.000 0.000 0.242 428 I C 2.665 178.752 176.117 -0.050 0.000 1.088 428 I CA 1.223 62.500 61.300 -0.039 0.000 1.357 428 I CB -0.883 37.086 38.000 -0.052 0.000 1.051 428 I HN 0.397 nan 8.210 nan 0.000 0.409 429 G N 0.974 109.721 108.800 -0.089 0.000 2.440 429 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 429 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 429 G C 1.698 176.536 174.900 -0.103 0.000 1.154 429 G CA 0.584 45.607 45.100 -0.128 0.000 0.767 429 G HN 0.278 nan 8.290 nan 0.000 0.552 430 L N -0.042 121.139 121.223 -0.069 0.000 2.017 430 L HA -0.064 4.276 4.340 0.000 0.000 0.208 430 L C 2.740 179.613 176.870 0.006 0.000 1.073 430 L CA 1.587 56.407 54.840 -0.033 0.000 0.745 430 L CB -0.288 41.761 42.059 -0.018 0.000 0.894 430 L HN 0.186 nan 8.230 nan 0.000 0.432 431 K N -0.267 120.145 120.400 0.020 0.000 2.283 431 K HA -0.100 4.220 4.320 0.000 0.000 0.202 431 K C 1.843 178.533 176.600 0.149 0.000 1.048 431 K CA 1.179 57.508 56.287 0.070 0.000 0.948 431 K CB -0.423 32.120 32.500 0.071 0.000 0.742 431 K HN 0.273 nan 8.250 nan 0.000 0.458 432 C N 0.052 119.400 119.300 0.080 0.000 2.514 432 C HA 0.192 4.652 4.460 0.000 0.000 0.271 432 C C 2.197 177.216 174.990 0.048 0.000 1.399 432 C CA -0.059 59.011 59.018 0.086 0.000 1.765 432 C CB -0.841 26.914 27.740 0.025 0.000 1.893 432 C HN 0.445 nan 8.230 nan 0.000 0.531 433 L N 0.369 121.583 121.223 -0.014 0.000 2.131 433 L HA -0.061 4.279 4.340 0.000 0.000 0.206 433 L C 2.582 179.419 176.870 -0.056 0.000 1.087 433 L CA 1.248 56.016 54.840 -0.121 0.000 0.767 433 L CB -0.524 41.478 42.059 -0.096 0.000 0.917 433 L HN 0.361 nan 8.230 nan 0.000 0.441 434 E N -0.349 119.905 120.200 0.090 0.000 2.033 434 E HA -0.299 4.051 4.350 0.000 0.000 0.199 434 E C 2.071 178.657 176.600 -0.025 0.000 1.011 434 E CA 2.010 58.476 56.400 0.111 0.000 0.815 434 E CB -0.259 29.435 29.700 -0.010 0.000 0.755 434 E HN 0.546 nan 8.360 nan 0.000 0.451 435 H N 0.482 119.450 119.070 -0.170 0.000 2.319 435 H HA -0.141 4.416 4.556 0.000 0.000 0.297 435 H C 2.214 177.022 175.328 -0.866 0.000 1.097 435 H CA 1.530 57.270 56.048 -0.514 0.000 1.285 435 H CB -0.245 29.299 29.762 -0.364 0.000 1.368 435 H HN 0.083 nan 8.280 nan 0.000 0.495 436 L N -0.771 120.292 121.223 -0.267 0.000 2.013 436 L HA -0.227 4.113 4.340 0.000 0.000 0.212 436 L C 1.990 178.777 176.870 -0.139 0.000 1.073 436 L CA 1.168 55.927 54.840 -0.134 0.000 0.753 436 L CB -0.464 41.523 42.059 -0.119 0.000 0.890 436 L HN 0.229 nan 8.230 nan 0.000 0.432 437 F N -0.737 119.207 119.950 -0.010 0.000 2.102 437 F HA -0.241 4.286 4.527 0.000 0.000 0.298 437 F C 2.398 178.198 175.800 -0.000 0.000 1.105 437 F CA 1.353 59.360 58.000 0.012 0.000 1.239 437 F CB -1.009 37.990 39.000 -0.002 0.000 0.991 437 F HN -0.073 nan 8.300 nan 0.000 0.474 438 F N -0.027 119.890 119.950 -0.054 0.000 2.091 438 F HA -0.329 4.198 4.527 -0.000 0.000 0.299 438 F C 2.169 177.971 175.800 0.003 0.000 1.103 438 F CA 1.521 59.459 58.000 -0.102 0.000 1.228 438 F CB -0.472 38.377 39.000 -0.252 0.000 0.984 438 F HN -0.120 nan 8.300 nan 0.000 0.477 439 F N 0.868 121.101 119.950 0.472 0.000 2.161 439 F HA -0.169 4.358 4.527 0.000 0.000 0.300 439 F C 2.414 178.321 175.800 0.178 0.000 1.089 439 F CA 1.649 59.844 58.000 0.325 0.000 1.282 439 F CB -1.357 37.769 39.000 0.209 0.000 1.010 439 F HN 0.000 nan 8.300 nan 0.000 0.485 440 K N 0.794 121.377 120.400 0.305 0.000 1.995 440 K HA -0.056 4.264 4.320 0.000 0.000 0.207 440 K C 2.065 178.733 176.600 0.114 0.000 1.041 440 K CA 1.033 57.437 56.287 0.195 0.000 0.942 440 K CB -0.351 32.266 32.500 0.194 0.000 0.731 440 K HN 0.222 nan 8.250 nan 0.000 0.439 441 L N 0.913 122.187 121.223 0.085 0.000 2.093 441 L HA -0.109 4.231 4.340 0.000 0.000 0.208 441 L C 2.243 179.061 176.870 -0.086 0.000 1.085 441 L CA 0.895 55.737 54.840 0.003 0.000 0.755 441 L CB -0.291 41.762 42.059 -0.011 0.000 0.904 441 L HN 0.261 nan 8.230 nan 0.000 0.435 442 I N -0.829 119.624 120.570 -0.196 0.000 4.682 442 I HA 0.153 4.323 4.170 0.000 0.000 0.229 442 I C 1.528 177.561 176.117 -0.140 0.000 0.980 442 I CA 0.174 61.280 61.300 -0.324 0.000 1.588 442 I CB -0.980 36.477 38.000 -0.905 0.000 1.448 442 I HN 0.073 nan 8.210 nan 0.000 0.457 443 G N 1.249 110.012 108.800 -0.063 0.000 2.760 443 G HA2 -0.090 3.870 3.960 0.000 0.000 0.236 443 G HA3 -0.090 3.870 3.960 0.000 0.000 0.236 443 G C -0.268 174.706 174.900 0.123 0.000 1.243 443 G CA -0.031 45.164 45.100 0.158 0.000 0.850 443 G HN 0.454 nan 8.290 nan 0.000 0.595 444 D N 0.347 120.811 120.400 0.108 0.000 2.722 444 D HA 0.088 4.728 4.640 0.000 0.000 0.239 444 D C 0.552 176.901 176.300 0.081 0.000 1.249 444 D CA 0.191 54.239 54.000 0.080 0.000 0.830 444 D CB 0.042 40.874 40.800 0.054 0.000 1.025 444 D HN 0.173 nan 8.370 nan 0.000 0.486 445 T N 4.013 118.632 114.554 0.108 0.000 2.761 445 T HA 0.104 4.454 4.350 0.000 0.000 0.287 445 T C -2.057 172.684 174.700 0.068 0.000 0.931 445 T CA -0.926 61.217 62.100 0.072 0.000 1.164 445 T CB 0.698 69.604 68.868 0.062 0.000 0.876 445 T HN 0.117 nan 8.240 nan 0.000 0.534 446 P HA 0.183 nan 4.420 nan 0.000 0.267 446 P C -0.462 176.869 177.300 0.050 0.000 1.209 446 P CA -0.037 63.091 63.100 0.046 0.000 0.763 446 P CB 0.498 32.218 31.700 0.033 0.000 0.816 447 I N 3.281 123.888 120.570 0.063 0.000 2.359 447 I HA 0.199 4.370 4.170 0.000 0.000 0.294 447 I C 0.901 177.055 176.117 0.062 0.000 0.987 447 I CA -0.579 60.762 61.300 0.068 0.000 1.225 447 I CB 1.088 39.139 38.000 0.084 0.000 1.366 447 I HN 0.186 nan 8.210 nan 0.000 0.466 448 D N 4.079 124.521 120.400 0.068 0.000 2.362 448 D HA 0.037 4.677 4.640 0.000 0.000 0.242 448 D C 1.341 177.701 176.300 0.100 0.000 1.132 448 D CA 0.201 54.252 54.000 0.086 0.000 0.907 448 D CB 1.488 42.351 40.800 0.105 0.000 1.195 448 D HN 0.725 nan 8.370 nan 0.000 0.429 449 T N 0.664 115.289 114.554 0.118 0.000 2.364 449 T HA -0.360 3.990 4.350 0.000 0.000 0.234 449 T C 1.880 176.649 174.700 0.116 0.000 1.421 449 T CA 1.263 63.437 62.100 0.123 0.000 1.176 449 T CB -1.060 67.907 68.868 0.165 0.000 0.859 449 T HN 0.393 nan 8.240 nan 0.000 0.407 450 F N 2.238 122.180 119.950 -0.013 0.000 2.085 450 F HA -0.120 4.407 4.527 0.000 0.000 0.299 450 F C 2.338 178.000 175.800 -0.229 0.000 1.096 450 F CA 1.861 59.744 58.000 -0.195 0.000 1.227 450 F CB -0.967 37.764 39.000 -0.449 0.000 0.983 450 F HN 0.279 nan 8.300 nan 0.000 0.482 451 L N 0.120 121.324 121.223 -0.031 0.000 1.989 451 L HA -0.236 4.104 4.340 0.000 0.000 0.211 451 L C 2.430 179.188 176.870 -0.188 0.000 1.071 451 L CA 2.485 57.227 54.840 -0.163 0.000 0.749 451 L CB -1.217 40.833 42.059 -0.014 0.000 0.890 451 L HN 0.366 nan 8.230 nan 0.000 0.431 452 M N -0.014 119.542 119.600 -0.074 0.000 2.082 452 M HA -0.277 4.203 4.480 0.000 0.000 0.258 452 M C 2.250 178.500 176.300 -0.084 0.000 1.069 452 M CA 2.396 57.672 55.300 -0.039 0.000 1.102 452 M CB -0.724 31.880 32.600 0.007 0.000 1.336 452 M HN 0.518 nan 8.290 nan 0.000 0.404 453 E N -0.727 119.386 120.200 -0.145 0.000 2.265 453 E HA -0.193 4.157 4.350 0.000 0.000 0.196 453 E C 1.316 177.771 176.600 -0.241 0.000 0.996 453 E CA 1.103 57.396 56.400 -0.178 0.000 0.832 453 E CB -0.007 29.558 29.700 -0.224 0.000 0.756 453 E HN 0.483 nan 8.360 nan 0.000 0.491 454 M N 1.067 120.447 119.600 -0.367 0.000 2.618 454 M HA 0.169 4.649 4.480 0.000 0.000 0.240 454 M C 0.326 176.570 176.300 -0.093 0.000 1.123 454 M CA 0.480 55.541 55.300 -0.399 0.000 1.060 454 M CB -0.566 31.484 32.600 -0.916 0.000 1.535 454 M HN 0.136 nan 8.290 nan 0.000 0.507 455 L N -1.447 119.773 121.223 -0.005 0.000 2.455 455 L HA 0.734 5.074 4.340 0.000 0.000 0.264 455 L C -1.582 175.429 176.870 0.235 0.000 0.968 455 L CA -0.559 54.376 54.840 0.159 0.000 0.827 455 L CB 2.294 44.407 42.059 0.090 0.000 1.317 455 L HN 0.036 nan 8.230 nan 0.000 0.407 456 E N 3.022 123.412 120.200 0.317 0.000 2.539 456 E HA 0.635 4.985 4.350 0.000 0.000 0.332 456 E C -1.378 175.307 176.600 0.141 0.000 0.910 456 E CA -0.466 56.058 56.400 0.207 0.000 0.785 456 E CB 2.072 31.832 29.700 0.099 0.000 1.406 456 E HN 0.945 nan 8.360 nan 0.000 0.391 457 A N 3.475 126.270 122.820 -0.042 0.000 2.550 457 A HA 0.600 4.920 4.320 0.000 0.000 0.282 457 A C -2.479 174.901 177.584 -0.339 0.000 1.071 457 A CA -1.115 50.828 52.037 -0.156 0.000 0.838 457 A CB 0.295 19.287 19.000 -0.014 0.000 1.361 457 A HN 0.380 nan 8.150 nan 0.000 0.408 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 62.998 63.100 -0.170 0.000 0.800 458 P CB 0.000 31.642 31.700 -0.097 0.000 0.726