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_A 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 0.000 175.522 175.510 0.021 0.000 1.280 227 N CA 0.000 53.056 53.050 0.011 0.000 0.885 227 N CB 0.000 38.499 38.487 0.020 0.000 1.341 228 E N 0.864 121.073 120.200 0.016 0.000 2.347 228 E HA -0.143 4.207 4.350 0.000 0.000 0.196 228 E C 0.587 177.210 176.600 0.039 0.000 1.008 228 E CA 0.711 57.124 56.400 0.021 0.000 0.852 228 E CB 0.178 29.884 29.700 0.011 0.000 0.783 228 E HN 0.452 nan 8.360 nan 0.000 0.505 229 D N 0.616 121.049 120.400 0.054 0.000 2.182 229 D HA -0.159 4.481 4.640 0.000 0.000 0.201 229 D C 0.246 176.625 176.300 0.131 0.000 0.986 229 D CA 0.832 54.892 54.000 0.099 0.000 0.847 229 D CB -0.027 40.833 40.800 0.101 0.000 0.942 229 D HN 0.143 nan 8.370 nan 0.000 0.467 230 M N 1.533 121.194 119.600 0.102 0.000 2.208 230 M HA 0.313 4.793 4.480 0.000 0.000 0.352 230 M C -2.540 173.793 176.300 0.056 0.000 1.137 230 M CA -2.567 52.789 55.300 0.093 0.000 1.091 230 M CB 1.822 34.497 32.600 0.125 0.000 1.309 230 M HN -0.234 nan 8.290 nan 0.000 0.408 231 P HA 0.036 nan 4.420 nan 0.000 0.276 231 P C 0.649 177.969 177.300 0.033 0.000 1.264 231 P CA -0.055 63.061 63.100 0.027 0.000 0.769 231 P CB 0.952 32.655 31.700 0.005 0.000 0.840 232 V N 3.639 123.590 119.914 0.062 0.000 2.594 232 V HA -0.227 3.893 4.120 0.000 0.000 0.253 232 V C 2.135 178.261 176.094 0.053 0.000 1.069 232 V CA 1.931 64.268 62.300 0.062 0.000 1.082 232 V CB -1.172 30.735 31.823 0.139 0.000 0.680 232 V HN 0.458 nan 8.190 nan 0.000 0.469 233 E N -0.343 119.894 120.200 0.062 0.000 2.204 233 E HA -0.103 4.247 4.350 0.000 0.000 0.194 233 E C 2.401 179.014 176.600 0.022 0.000 0.989 233 E CA 0.562 56.994 56.400 0.053 0.000 0.824 233 E CB -0.205 29.526 29.700 0.052 0.000 0.756 233 E HN 0.346 nan 8.360 nan 0.000 0.477 234 R N 0.105 120.605 120.500 -0.001 0.000 2.093 234 R HA 0.077 4.417 4.340 0.000 0.000 0.224 234 R C 2.224 178.495 176.300 -0.048 0.000 1.101 234 R CA 0.610 56.690 56.100 -0.033 0.000 0.979 234 R CB -0.354 29.910 30.300 -0.060 0.000 0.877 234 R HN 0.284 nan 8.270 nan 0.000 0.441 235 I N 0.690 121.240 120.570 -0.033 0.000 2.072 235 I HA -0.316 3.855 4.170 0.000 0.000 0.235 235 I C 2.371 178.495 176.117 0.012 0.000 1.058 235 I CA 1.031 62.312 61.300 -0.032 0.000 1.320 235 I CB -0.437 37.558 38.000 -0.009 0.000 1.047 235 I HN 0.060 nan 8.210 nan 0.000 0.397 236 L N 1.054 122.291 121.223 0.023 0.000 2.129 236 L HA -0.258 4.082 4.340 0.000 0.000 0.212 236 L C 2.414 179.318 176.870 0.057 0.000 1.087 236 L CA 1.927 56.795 54.840 0.046 0.000 0.757 236 L CB -0.734 41.357 42.059 0.053 0.000 0.896 236 L HN 0.290 nan 8.230 nan 0.000 0.434 237 E N -0.961 119.260 120.200 0.036 0.000 2.150 237 E HA -0.184 4.166 4.350 0.000 0.000 0.193 237 E C 2.035 178.653 176.600 0.030 0.000 0.985 237 E CA 0.903 57.322 56.400 0.032 0.000 0.814 237 E CB -0.078 29.630 29.700 0.014 0.000 0.752 237 E HN 0.624 nan 8.360 nan 0.000 0.466 238 A N 1.010 123.832 122.820 0.003 0.000 1.968 238 A HA -0.117 4.203 4.320 0.000 0.000 0.217 238 A C 1.962 179.636 177.584 0.149 0.000 1.169 238 A CA 0.934 52.955 52.037 -0.027 0.000 0.638 238 A CB -0.215 18.637 19.000 -0.247 0.000 0.812 238 A HN 0.173 nan 8.150 nan 0.000 0.446 239 E N 0.340 120.661 120.200 0.202 0.000 2.047 239 E HA -0.110 4.240 4.350 0.000 0.000 0.191 239 E C 2.030 178.732 176.600 0.170 0.000 0.987 239 E CA 0.983 57.538 56.400 0.258 0.000 0.799 239 E CB -0.462 29.343 29.700 0.175 0.000 0.752 239 E HN 0.660 nan 8.360 nan 0.000 0.449 240 L N 0.603 121.898 121.223 0.121 0.000 2.191 240 L HA -0.139 4.201 4.340 0.000 0.000 0.212 240 L C 2.490 179.414 176.870 0.090 0.000 1.103 240 L CA 1.000 55.898 54.840 0.096 0.000 0.769 240 L CB -0.483 41.622 42.059 0.077 0.000 0.908 240 L HN 0.050 nan 8.230 nan 0.000 0.438 241 A N -0.320 122.556 122.820 0.093 0.000 1.929 241 A HA -0.071 4.249 4.320 0.000 0.000 0.216 241 A C 2.291 179.936 177.584 0.102 0.000 1.176 241 A CA 1.256 53.343 52.037 0.082 0.000 0.628 241 A CB -0.563 18.477 19.000 0.066 0.000 0.816 241 A HN 0.148 nan 8.150 nan 0.000 0.444 242 V N 1.604 121.607 119.914 0.147 0.000 2.216 242 V HA -0.213 3.907 4.120 0.000 0.000 0.242 242 V C 1.233 177.391 176.094 0.107 0.000 1.042 242 V CA 1.498 63.890 62.300 0.154 0.000 0.991 242 V CB -1.321 30.627 31.823 0.209 0.000 0.633 242 V HN 0.873 nan 8.190 nan 0.000 0.449 243 E N 2.227 122.489 120.200 0.102 0.000 2.760 243 E HA -0.061 4.289 4.350 0.000 0.000 0.268 243 E C -2.331 174.311 176.600 0.070 0.000 0.935 243 E CA -0.951 55.501 56.400 0.086 0.000 0.960 243 E CB -0.722 29.035 29.700 0.094 0.000 0.931 243 E HN 0.343 nan 8.360 nan 0.000 0.483 244 P HA -0.081 nan 4.420 nan 0.000 0.270 244 P C -0.112 177.212 177.300 0.040 0.000 1.221 244 P CA -0.038 63.083 63.100 0.036 0.000 0.788 244 P CB 0.490 32.200 31.700 0.017 0.000 0.904 245 K N -0.466 119.950 120.400 0.027 0.000 2.355 245 K HA 0.086 4.406 4.320 0.000 0.000 0.198 245 K C -0.147 176.468 176.600 0.025 0.000 1.039 245 K CA 0.288 56.592 56.287 0.029 0.000 1.075 245 K CB 0.323 32.837 32.500 0.023 0.000 0.870 245 K HN 0.580 nan 8.250 nan 0.000 0.540 246 T N -0.885 113.679 114.554 0.016 0.000 3.064 246 T HA 0.304 4.654 4.350 0.000 0.000 0.367 246 T C -0.610 174.096 174.700 0.010 0.000 1.202 246 T CA -0.789 61.318 62.100 0.011 0.000 1.133 246 T CB 1.015 69.879 68.868 -0.006 0.000 1.074 246 T HN -0.027 nan 8.240 nan 0.000 0.519 247 E N 3.493 123.725 120.200 0.054 0.000 1.979 247 E HA 0.178 4.528 4.350 0.000 0.000 0.285 247 E C 0.187 176.890 176.600 0.170 0.000 1.188 247 E CA -0.269 56.202 56.400 0.118 0.000 1.214 247 E CB 0.231 30.051 29.700 0.201 0.000 1.210 247 E HN 0.817 nan 8.360 nan 0.000 0.477 248 T N -1.058 113.514 114.554 0.029 0.000 2.895 248 T HA 0.547 4.897 4.350 0.000 0.000 0.283 248 T C -0.478 174.205 174.700 -0.029 0.000 1.014 248 T CA -0.638 61.508 62.100 0.077 0.000 1.037 248 T CB 1.046 69.921 68.868 0.012 0.000 1.006 248 T HN 0.090 nan 8.240 nan 0.000 0.468 249 Y N 0.122 120.429 120.300 0.012 0.000 2.457 249 Y HA 0.559 5.109 4.550 0.000 0.000 0.343 249 Y C -0.036 175.880 175.900 0.026 0.000 0.994 249 Y CA -1.179 56.936 58.100 0.026 0.000 1.031 249 Y CB 2.159 40.639 38.460 0.035 0.000 1.246 249 Y HN 0.804 nan 8.280 nan 0.000 0.449 250 V N -1.208 118.802 119.914 0.160 0.000 3.103 250 V HA 0.672 4.793 4.120 0.000 0.000 0.318 250 V C -0.398 175.787 176.094 0.151 0.000 1.114 250 V CA -1.133 61.234 62.300 0.113 0.000 1.020 250 V CB 2.095 33.949 31.823 0.051 0.000 1.085 250 V HN 0.609 nan 8.190 nan 0.000 0.446 251 E N 0.986 121.256 120.200 0.116 0.000 2.231 251 E HA 0.667 5.017 4.350 0.000 0.000 0.277 251 E C -0.319 176.328 176.600 0.080 0.000 0.999 251 E CA -0.385 56.095 56.400 0.133 0.000 0.827 251 E CB 1.998 31.764 29.700 0.109 0.000 1.101 251 E HN 1.044 nan 8.360 nan 0.000 0.393 252 A N 3.152 126.013 122.820 0.069 0.000 2.290 252 A HA 0.295 4.615 4.320 0.000 0.000 0.310 252 A C 0.383 177.982 177.584 0.024 0.000 1.202 252 A CA -0.654 51.402 52.037 0.032 0.000 0.837 252 A CB -0.032 18.975 19.000 0.012 0.000 1.139 252 A HN 0.757 nan 8.150 nan 0.000 0.509 253 N N 1.835 120.543 118.700 0.013 0.000 2.207 253 N HA -0.020 4.720 4.740 0.000 0.000 0.223 253 N C 0.662 176.175 175.510 0.006 0.000 1.339 253 N CA -0.111 52.945 53.050 0.009 0.000 0.889 253 N CB 0.119 38.609 38.487 0.004 0.000 1.128 253 N HN 0.457 nan 8.380 nan 0.000 0.456 254 M N -0.348 119.256 119.600 0.005 0.000 2.722 254 M HA 0.106 4.586 4.480 0.000 0.000 0.238 254 M C 0.757 177.055 176.300 -0.004 0.000 1.098 254 M CA 0.617 55.918 55.300 0.003 0.000 1.062 254 M CB -1.861 30.742 32.600 0.005 0.000 1.573 254 M HN 0.887 nan 8.290 nan 0.000 0.531 255 G N 1.779 110.576 108.800 -0.006 0.000 2.296 255 G HA2 -0.228 3.732 3.960 0.000 0.000 0.263 255 G HA3 -0.228 3.732 3.960 0.000 0.000 0.263 255 G C 0.452 175.349 174.900 -0.004 0.000 0.887 255 G CA -0.043 45.051 45.100 -0.011 0.000 1.318 255 G HN 0.557 nan 8.290 nan 0.000 0.403 256 L N 0.211 121.434 121.223 0.001 0.000 2.766 256 L HA 0.251 4.591 4.340 0.000 0.000 0.242 256 L C 0.956 177.831 176.870 0.008 0.000 1.136 256 L CA 0.453 55.297 54.840 0.007 0.000 0.933 256 L CB 0.135 42.198 42.059 0.008 0.000 1.241 256 L HN 0.709 nan 8.230 nan 0.000 0.522 257 N N -2.709 115.993 118.700 0.003 0.000 2.425 257 N HA 0.299 5.039 4.740 0.000 0.000 0.289 257 N C -2.648 172.860 175.510 -0.002 0.000 1.074 257 N CA -1.445 51.608 53.050 0.004 0.000 0.905 257 N CB 1.577 40.066 38.487 0.004 0.000 1.586 257 N HN -0.311 nan 8.380 nan 0.000 0.490 258 P HA -0.008 nan 4.420 nan 0.000 0.251 258 P C 0.276 177.572 177.300 -0.007 0.000 1.251 258 P CA 0.511 63.607 63.100 -0.008 0.000 0.763 258 P CB 0.139 31.840 31.700 0.001 0.000 1.067 259 S N -2.847 112.850 115.700 -0.004 0.000 2.512 259 S HA 0.076 4.546 4.470 0.000 0.000 0.216 259 S C 0.886 175.483 174.600 -0.006 0.000 1.006 259 S CA -0.266 57.932 58.200 -0.004 0.000 0.915 259 S CB -0.611 62.589 63.200 -0.000 0.000 0.824 259 S HN 0.125 nan 8.310 nan 0.000 0.497 260 S N 2.255 117.950 115.700 -0.007 0.000 2.548 260 S HA 0.406 4.876 4.470 0.000 0.000 0.277 260 S C -2.081 172.512 174.600 -0.011 0.000 1.315 260 S CA -0.934 57.261 58.200 -0.007 0.000 1.050 260 S CB 0.627 63.823 63.200 -0.006 0.000 0.918 260 S HN 0.072 nan 8.310 nan 0.000 0.497 261 P HA 0.034 nan 4.420 nan 0.000 0.231 261 P C -0.231 177.061 177.300 -0.014 0.000 1.158 261 P CA 0.835 63.927 63.100 -0.012 0.000 0.763 261 P CB -0.171 31.523 31.700 -0.010 0.000 0.805 262 N N -1.610 117.083 118.700 -0.012 0.000 2.291 262 N HA 0.021 4.761 4.740 0.000 0.000 0.244 262 N C -0.461 175.038 175.510 -0.018 0.000 1.216 262 N CA -0.217 52.826 53.050 -0.011 0.000 0.879 262 N CB -0.164 38.322 38.487 -0.001 0.000 1.167 262 N HN -0.047 nan 8.380 nan 0.000 0.515 263 D N 1.403 121.788 120.400 -0.025 0.000 2.412 263 D HA 0.042 4.682 4.640 0.000 0.000 0.257 263 D C -1.497 174.772 176.300 -0.052 0.000 1.217 263 D CA -1.718 52.261 54.000 -0.036 0.000 0.897 263 D CB 1.229 42.005 40.800 -0.040 0.000 1.132 263 D HN 0.047 nan 8.370 nan 0.000 0.493 264 P HA -0.249 nan 4.420 nan 0.000 0.209 264 P C 1.614 178.853 177.300 -0.102 0.000 1.167 264 P CA 1.069 64.131 63.100 -0.063 0.000 0.941 264 P CB 0.106 31.774 31.700 -0.052 0.000 0.787 265 V N -0.583 119.239 119.914 -0.154 0.000 2.226 265 V HA -0.363 3.757 4.120 0.000 0.000 0.254 265 V C 2.333 178.291 176.094 -0.226 0.000 1.065 265 V CA 3.096 65.225 62.300 -0.285 0.000 1.039 265 V CB -2.063 29.458 31.823 -0.504 0.000 0.653 265 V HN 0.251 nan 8.190 nan 0.000 0.450 266 T N 0.069 114.518 114.554 -0.176 0.000 2.737 266 T HA -0.227 4.123 4.350 0.000 0.000 0.269 266 T C 1.753 176.410 174.700 -0.071 0.000 1.040 266 T CA 1.744 63.779 62.100 -0.108 0.000 1.142 266 T CB -0.461 68.364 68.868 -0.073 0.000 0.861 266 T HN 0.471 nan 8.240 nan 0.000 0.456 267 N N 0.948 119.607 118.700 -0.069 0.000 2.188 267 N HA 0.059 4.799 4.740 0.000 0.000 0.184 267 N C 1.886 177.367 175.510 -0.049 0.000 1.018 267 N CA 0.835 53.855 53.050 -0.051 0.000 0.858 267 N CB -0.263 38.196 38.487 -0.047 0.000 0.989 267 N HN 0.402 nan 8.380 nan 0.000 0.426 268 I N 0.589 121.119 120.570 -0.066 0.000 2.394 268 I HA -0.234 3.936 4.170 0.000 0.000 0.251 268 I C 1.885 177.997 176.117 -0.008 0.000 1.136 268 I CA 0.730 61.994 61.300 -0.060 0.000 1.425 268 I CB -0.218 37.731 38.000 -0.083 0.000 1.079 268 I HN 0.148 nan 8.210 nan 0.000 0.425 269 C N 0.142 119.437 119.300 -0.008 0.000 2.446 269 C HA -0.081 4.379 4.460 0.000 0.000 0.279 269 C C 2.727 177.740 174.990 0.038 0.000 1.366 269 C CA 0.348 59.384 59.018 0.030 0.000 1.763 269 C CB -1.006 26.745 27.740 0.018 0.000 1.929 269 C HN 0.520 nan 8.230 nan 0.000 0.509 270 Q N 1.021 120.829 119.800 0.013 0.000 2.123 270 Q HA -0.039 4.301 4.340 0.000 0.000 0.199 270 Q C 2.486 178.501 176.000 0.025 0.000 0.966 270 Q CA 1.591 57.403 55.803 0.014 0.000 0.845 270 Q CB -0.254 28.478 28.738 -0.010 0.000 0.907 270 Q HN 0.727 nan 8.270 nan 0.000 0.439 271 A N 0.799 123.631 122.820 0.020 0.000 1.968 271 A HA 0.045 4.365 4.320 0.000 0.000 0.217 271 A C 2.180 179.817 177.584 0.087 0.000 1.169 271 A CA 1.273 53.330 52.037 0.032 0.000 0.638 271 A CB -0.415 18.587 19.000 0.003 0.000 0.812 271 A HN 0.351 nan 8.150 nan 0.000 0.446 272 A N -0.319 122.566 122.820 0.108 0.000 2.016 272 A HA -0.029 4.291 4.320 0.000 0.000 0.217 272 A C 1.723 179.421 177.584 0.191 0.000 1.162 272 A CA 1.688 53.827 52.037 0.170 0.000 0.662 272 A CB -0.471 18.645 19.000 0.194 0.000 0.812 272 A HN 0.522 nan 8.150 nan 0.000 0.450 273 D N -0.158 120.349 120.400 0.178 0.000 2.078 273 D HA -0.191 4.449 4.640 0.000 0.000 0.193 273 D C 2.001 178.548 176.300 0.412 0.000 0.990 273 D CA 1.708 55.874 54.000 0.277 0.000 0.827 273 D CB -0.066 40.862 40.800 0.212 0.000 0.975 273 D HN 0.417 nan 8.370 nan 0.000 0.451 274 K N -0.189 120.341 120.400 0.216 0.000 1.987 274 K HA -0.230 4.090 4.320 0.000 0.000 0.216 274 K C 1.952 178.690 176.600 0.231 0.000 1.051 274 K CA 1.449 57.808 56.287 0.119 0.000 0.942 274 K CB -0.114 32.397 32.500 0.017 0.000 0.722 274 K HN 0.103 nan 8.250 nan 0.000 0.444 275 Q N 0.493 120.409 119.800 0.195 0.000 2.508 275 Q HA -0.108 4.232 4.340 0.000 0.000 0.214 275 Q C 1.793 177.948 176.000 0.258 0.000 0.979 275 Q CA 0.530 56.450 55.803 0.194 0.000 0.911 275 Q CB -0.038 28.793 28.738 0.155 0.000 0.969 275 Q HN 0.291 nan 8.270 nan 0.000 0.504 276 L N -1.097 120.345 121.223 0.363 0.000 2.102 276 L HA 0.015 4.355 4.340 0.000 0.000 0.202 276 L C 1.658 178.868 176.870 0.567 0.000 1.076 276 L CA 1.219 56.297 54.840 0.397 0.000 0.761 276 L CB -0.725 41.550 42.059 0.361 0.000 0.921 276 L HN 0.022 nan 8.230 nan 0.000 0.444 277 F N 0.315 120.450 119.950 0.309 0.000 2.025 277 F HA -0.303 4.224 4.527 0.000 0.000 0.297 277 F C 2.769 178.646 175.800 0.128 0.000 1.132 277 F CA 2.269 60.278 58.000 0.015 0.000 1.191 277 F CB -1.546 37.328 39.000 -0.209 0.000 0.963 277 F HN 0.251 nan 8.300 nan 0.000 0.481 278 T N -1.058 113.691 114.554 0.325 0.000 2.977 278 T HA -0.185 4.165 4.350 0.000 0.000 0.271 278 T C 1.916 176.766 174.700 0.250 0.000 1.105 278 T CA 1.123 63.362 62.100 0.232 0.000 1.116 278 T CB -0.636 68.334 68.868 0.170 0.000 0.878 278 T HN 0.154 nan 8.240 nan 0.000 0.509 279 L N 1.136 122.514 121.223 0.258 0.000 2.056 279 L HA 0.116 4.456 4.340 0.000 0.000 0.207 279 L C 2.620 179.665 176.870 0.293 0.000 1.078 279 L CA 1.238 56.220 54.840 0.237 0.000 0.749 279 L CB -0.908 41.262 42.059 0.185 0.000 0.901 279 L HN 0.187 nan 8.230 nan 0.000 0.433 280 V N 0.104 120.181 119.914 0.271 0.000 2.252 280 V HA -0.302 3.818 4.120 0.000 0.000 0.249 280 V C 2.686 178.901 176.094 0.202 0.000 1.056 280 V CA 2.071 64.514 62.300 0.238 0.000 1.022 280 V CB -0.704 31.272 31.823 0.255 0.000 0.641 280 V HN 0.477 nan 8.190 nan 0.000 0.445 281 E N -1.107 119.211 120.200 0.197 0.000 2.077 281 E HA -0.275 4.075 4.350 0.000 0.000 0.193 281 E C 1.841 178.511 176.600 0.117 0.000 0.989 281 E CA 1.712 58.200 56.400 0.146 0.000 0.800 281 E CB -0.485 29.299 29.700 0.139 0.000 0.746 281 E HN 0.854 nan 8.360 nan 0.000 0.452 282 W N 1.998 123.306 121.300 0.012 0.000 2.342 282 W HA -0.191 4.469 4.660 -0.000 0.000 0.297 282 W C 2.307 178.768 176.519 -0.096 0.000 1.213 282 W CA 2.348 59.675 57.345 -0.030 0.000 1.251 282 W CB -0.195 29.244 29.460 -0.035 0.000 1.136 282 W HN 0.061 nan 8.180 nan 0.000 0.526 283 A N 0.940 123.718 122.820 -0.071 0.000 1.835 283 A HA -0.227 4.093 4.320 0.000 0.000 0.215 283 A C 1.997 179.305 177.584 -0.459 0.000 1.199 283 A CA 2.203 53.901 52.037 -0.566 0.000 0.615 283 A CB -1.045 17.640 19.000 -0.526 0.000 0.838 283 A HN 0.316 nan 8.150 nan 0.000 0.444 284 K N -0.524 119.860 120.400 -0.027 0.000 2.030 284 K HA -0.234 4.086 4.320 0.000 0.000 0.222 284 K C 1.836 178.418 176.600 -0.029 0.000 1.056 284 K CA 2.108 58.479 56.287 0.140 0.000 0.957 284 K CB -0.325 32.244 32.500 0.115 0.000 0.727 284 K HN 0.378 nan 8.250 nan 0.000 0.452 285 R N 0.556 120.968 120.500 -0.146 0.000 2.395 285 R HA -0.011 4.329 4.340 0.000 0.000 0.202 285 R C 0.044 176.159 176.300 -0.307 0.000 1.088 285 R CA 0.212 56.198 56.100 -0.189 0.000 1.090 285 R CB -0.175 30.024 30.300 -0.167 0.000 0.876 285 R HN 0.150 nan 8.270 nan 0.000 0.477 286 I N 2.808 123.152 120.570 -0.376 0.000 2.336 286 I HA 0.181 4.351 4.170 0.000 0.000 0.292 286 I C -1.992 174.057 176.117 -0.114 0.000 0.991 286 I CA -3.466 57.604 61.300 -0.383 0.000 1.227 286 I CB 1.324 38.919 38.000 -0.674 0.000 1.366 286 I HN -0.204 nan 8.210 nan 0.000 0.466 287 P HA -0.085 nan 4.420 nan 0.000 0.253 287 P C -0.021 177.238 177.300 -0.069 0.000 1.159 287 P CA 0.884 63.867 63.100 -0.194 0.000 0.779 287 P CB 0.052 31.631 31.700 -0.201 0.000 0.745 288 H N 0.413 119.544 119.070 0.102 0.000 4.059 288 H HA -0.197 4.359 4.556 0.000 0.000 0.139 288 H C 0.915 176.335 175.328 0.153 0.000 0.756 288 H CA 1.171 57.273 56.048 0.091 0.000 1.257 288 H CB -2.276 27.506 29.762 0.034 0.000 0.775 288 H HN 0.430 nan 8.280 nan 0.000 0.511 289 F N 2.123 122.188 119.950 0.192 0.000 2.216 289 F HA -0.106 4.421 4.527 0.000 0.000 0.300 289 F C 2.222 178.080 175.800 0.096 0.000 1.085 289 F CA 1.892 59.999 58.000 0.179 0.000 1.326 289 F CB 0.008 39.062 39.000 0.090 0.000 1.027 289 F HN 0.081 nan 8.300 nan 0.000 0.497 290 S N -0.189 115.528 115.700 0.029 0.000 2.428 290 S HA -0.138 4.332 4.470 0.000 0.000 0.230 290 S C 1.684 176.227 174.600 -0.096 0.000 1.014 290 S CA 1.051 59.207 58.200 -0.074 0.000 0.957 290 S CB -0.229 62.980 63.200 0.014 0.000 0.784 290 S HN 0.361 nan 8.310 nan 0.000 0.499 291 E N 1.342 121.525 120.200 -0.028 0.000 2.118 291 E HA -0.012 4.338 4.350 0.000 0.000 0.195 291 E C 0.365 176.919 176.600 -0.076 0.000 0.992 291 E CA 0.422 56.809 56.400 -0.021 0.000 0.804 291 E CB -0.428 29.297 29.700 0.041 0.000 0.741 291 E HN 0.484 nan 8.360 nan 0.000 0.458 292 L N 1.518 122.665 121.223 -0.127 0.000 2.499 292 L HA 0.072 4.412 4.340 0.000 0.000 0.281 292 L C -1.944 174.835 176.870 -0.151 0.000 1.234 292 L CA -1.648 53.103 54.840 -0.148 0.000 0.839 292 L CB -0.437 41.504 42.059 -0.196 0.000 1.104 292 L HN -0.092 nan 8.230 nan 0.000 0.500 293 P HA -0.064 nan 4.420 nan 0.000 0.267 293 P C 0.436 177.679 177.300 -0.095 0.000 1.200 293 P CA -0.312 62.741 63.100 -0.078 0.000 0.772 293 P CB 0.546 32.216 31.700 -0.050 0.000 0.855 294 L N 2.780 123.960 121.223 -0.071 0.000 2.127 294 L HA -0.194 4.146 4.340 0.000 0.000 0.211 294 L C 1.297 178.145 176.870 -0.035 0.000 1.089 294 L CA 2.111 56.914 54.840 -0.061 0.000 0.757 294 L CB -0.920 41.120 42.059 -0.032 0.000 0.899 294 L HN 0.290 nan 8.230 nan 0.000 0.434 295 D N -0.883 119.504 120.400 -0.021 0.000 2.213 295 D HA -0.104 4.536 4.640 0.000 0.000 0.205 295 D C 1.560 177.869 176.300 0.015 0.000 0.961 295 D CA 1.021 55.022 54.000 0.002 0.000 0.853 295 D CB -0.033 40.769 40.800 0.003 0.000 0.967 295 D HN 0.405 nan 8.370 nan 0.000 0.496 296 D N 0.303 120.702 120.400 -0.002 0.000 2.317 296 D HA -0.038 4.602 4.640 0.000 0.000 0.211 296 D C 1.970 178.307 176.300 0.061 0.000 0.966 296 D CA 0.499 54.514 54.000 0.026 0.000 0.876 296 D CB 0.150 40.953 40.800 0.005 0.000 0.927 296 D HN 0.247 nan 8.370 nan 0.000 0.519 297 Q N -0.177 119.616 119.800 -0.012 0.000 2.008 297 Q HA -0.049 4.292 4.340 0.000 0.000 0.196 297 Q C 2.217 178.370 176.000 0.254 0.000 0.973 297 Q CA 0.790 56.604 55.803 0.018 0.000 0.826 297 Q CB -0.014 28.555 28.738 -0.282 0.000 0.894 297 Q HN 0.142 nan 8.270 nan 0.000 0.439 298 V N 1.469 121.466 119.914 0.138 0.000 2.380 298 V HA -0.292 3.828 4.120 0.000 0.000 0.251 298 V C 2.165 178.332 176.094 0.121 0.000 1.063 298 V CA 1.651 64.024 62.300 0.121 0.000 1.055 298 V CB -0.575 31.285 31.823 0.062 0.000 0.657 298 V HN 0.330 nan 8.190 nan 0.000 0.455 299 I N -0.506 120.133 120.570 0.114 0.000 2.113 299 I HA -0.267 3.903 4.170 0.000 0.000 0.238 299 I C 2.324 178.525 176.117 0.140 0.000 1.070 299 I CA 1.745 63.109 61.300 0.108 0.000 1.332 299 I CB -0.418 37.636 38.000 0.089 0.000 1.044 299 I HN 0.227 nan 8.210 nan 0.000 0.402 300 L N 0.115 121.451 121.223 0.187 0.000 2.187 300 L HA -0.234 4.106 4.340 0.000 0.000 0.213 300 L C 2.416 179.391 176.870 0.174 0.000 1.100 300 L CA 1.175 56.139 54.840 0.206 0.000 0.765 300 L CB -0.460 41.794 42.059 0.325 0.000 0.904 300 L HN 0.317 nan 8.230 nan 0.000 0.437 301 L N -1.432 119.911 121.223 0.201 0.000 2.071 301 L HA -0.083 4.257 4.340 0.000 0.000 0.201 301 L C 2.817 179.810 176.870 0.207 0.000 1.076 301 L CA 0.667 55.609 54.840 0.170 0.000 0.755 301 L CB -0.524 41.636 42.059 0.167 0.000 0.915 301 L HN 0.162 nan 8.230 nan 0.000 0.445 302 R N 0.434 121.031 120.500 0.162 0.000 2.159 302 R HA -0.205 4.135 4.340 0.000 0.000 0.252 302 R C 0.946 177.437 176.300 0.317 0.000 1.144 302 R CA 1.795 58.002 56.100 0.178 0.000 0.961 302 R CB -0.389 29.972 30.300 0.102 0.000 0.877 302 R HN 0.319 nan 8.270 nan 0.000 0.444 303 A N -0.807 122.128 122.820 0.192 0.000 3.173 303 A HA 0.476 4.796 4.320 0.000 0.000 0.304 303 A C 0.554 178.159 177.584 0.035 0.000 1.318 303 A CA 0.356 52.461 52.037 0.114 0.000 1.069 303 A CB 0.558 19.608 19.000 0.083 0.000 1.147 303 A HN 0.467 nan 8.150 nan 0.000 0.547 304 G N 0.018 108.809 108.800 -0.016 0.000 4.242 304 G HA2 -0.054 3.906 3.960 0.000 0.000 0.159 304 G HA3 -0.054 3.906 3.960 0.000 0.000 0.159 304 G C 1.193 175.985 174.900 -0.180 0.000 0.921 304 G CA 0.465 45.504 45.100 -0.101 0.000 0.910 304 G HN 0.748 nan 8.290 nan 0.000 0.419 305 W N 2.382 123.634 121.300 -0.080 0.000 2.292 305 W HA -0.246 4.414 4.660 0.000 0.000 0.304 305 W C 1.311 177.770 176.519 -0.101 0.000 1.228 305 W CA 1.395 58.682 57.345 -0.098 0.000 1.241 305 W CB -0.942 28.457 29.460 -0.103 0.000 1.142 305 W HN 0.285 nan 8.180 nan 0.000 0.520 306 N N 1.293 119.195 118.700 -1.330 0.000 2.006 306 N HA -0.239 4.501 4.740 0.000 0.000 0.196 306 N C 1.745 176.909 175.510 -0.576 0.000 1.070 306 N CA 2.937 55.199 53.050 -1.314 0.000 0.859 306 N CB -0.833 36.848 38.487 -1.344 0.000 1.060 306 N HN 0.259 nan 8.380 nan 0.000 0.424 307 E N -0.119 119.802 120.200 -0.464 0.000 2.273 307 E HA -0.171 4.179 4.350 0.000 0.000 0.198 307 E C 1.828 178.234 176.600 -0.323 0.000 1.002 307 E CA 0.456 56.655 56.400 -0.334 0.000 0.828 307 E CB -0.078 29.465 29.700 -0.261 0.000 0.747 307 E HN 0.414 nan 8.360 nan 0.000 0.491 308 L N 0.323 121.361 121.223 -0.309 0.000 1.938 308 L HA -0.190 4.150 4.340 0.000 0.000 0.212 308 L C 2.456 179.131 176.870 -0.325 0.000 1.085 308 L CA 1.040 55.682 54.840 -0.330 0.000 0.760 308 L CB -0.688 41.206 42.059 -0.275 0.000 0.888 308 L HN 0.188 nan 8.230 nan 0.000 0.433 309 L N -0.135 120.972 121.223 -0.193 0.000 2.151 309 L HA -0.303 4.037 4.340 0.000 0.000 0.215 309 L C 2.521 179.244 176.870 -0.246 0.000 1.084 309 L CA 1.432 56.214 54.840 -0.096 0.000 0.764 309 L CB -0.589 41.542 42.059 0.120 0.000 0.891 309 L HN 0.348 nan 8.230 nan 0.000 0.435 310 I N 0.016 120.341 120.570 -0.409 0.000 2.090 310 I HA -0.293 3.877 4.170 0.000 0.000 0.236 310 I C 2.802 178.201 176.117 -1.198 0.000 1.064 310 I CA 1.424 62.184 61.300 -0.900 0.000 1.324 310 I CB -0.515 37.187 38.000 -0.496 0.000 1.044 310 I HN 0.212 nan 8.210 nan 0.000 0.399 311 A N -0.235 122.200 122.820 -0.643 0.000 2.024 311 A HA -0.239 4.081 4.320 0.000 0.000 0.220 311 A C 2.445 179.787 177.584 -0.403 0.000 1.164 311 A CA 2.148 53.900 52.037 -0.475 0.000 0.643 311 A CB -0.713 18.085 19.000 -0.338 0.000 0.806 311 A HN 0.469 nan 8.150 nan 0.000 0.451 312 S N -0.099 115.358 115.700 -0.405 0.000 2.354 312 S HA -0.182 4.288 4.470 0.000 0.000 0.219 312 S C 1.797 176.342 174.600 -0.092 0.000 1.035 312 S CA 1.934 59.999 58.200 -0.226 0.000 1.037 312 S CB -0.621 62.460 63.200 -0.198 0.000 0.956 312 S HN 0.972 nan 8.310 nan 0.000 0.428 313 F N 1.774 121.700 119.950 -0.040 0.000 2.365 313 F HA 0.202 4.729 4.527 0.000 0.000 0.300 313 F C 2.068 177.844 175.800 -0.041 0.000 1.090 313 F CA 0.890 58.875 58.000 -0.024 0.000 1.408 313 F CB -1.327 37.653 39.000 -0.033 0.000 1.060 313 F HN 0.112 nan 8.300 nan 0.000 0.534 314 S N 0.260 115.843 115.700 -0.196 0.000 2.338 314 S HA -0.238 4.232 4.470 0.000 0.000 0.218 314 S C 2.043 176.659 174.600 0.028 0.000 1.032 314 S CA 1.287 59.457 58.200 -0.050 0.000 0.999 314 S CB -0.984 62.068 63.200 -0.247 0.000 0.905 314 S HN 0.706 nan 8.310 nan 0.000 0.439 315 H N 1.966 120.979 119.070 -0.094 0.000 2.289 315 H HA -0.107 4.449 4.556 0.000 0.000 0.296 315 H C 2.530 177.855 175.328 -0.006 0.000 1.091 315 H CA 1.935 57.950 56.048 -0.055 0.000 1.274 315 H CB -0.223 29.493 29.762 -0.077 0.000 1.364 315 H HN 0.228 nan 8.280 nan 0.000 0.490 316 R N 0.348 120.827 120.500 -0.036 0.000 2.113 316 R HA -0.115 4.225 4.340 0.000 0.000 0.244 316 R C 2.046 178.310 176.300 -0.060 0.000 1.142 316 R CA 1.905 57.974 56.100 -0.053 0.000 0.953 316 R CB -0.252 30.109 30.300 0.101 0.000 0.860 316 R HN 0.226 nan 8.270 nan 0.000 0.438 317 S N 0.543 116.252 115.700 0.015 0.000 2.727 317 S HA 0.045 4.515 4.470 0.000 0.000 0.226 317 S C 1.457 176.041 174.600 -0.027 0.000 0.963 317 S CA 0.253 58.459 58.200 0.010 0.000 0.950 317 S CB -0.144 63.092 63.200 0.061 0.000 0.779 317 S HN 0.329 nan 8.310 nan 0.000 0.532 318 I N 1.151 121.675 120.570 -0.078 0.000 2.676 318 I HA -0.076 4.094 4.170 0.000 0.000 0.259 318 I C 2.138 178.216 176.117 -0.066 0.000 1.194 318 I CA 0.565 61.824 61.300 -0.069 0.000 1.473 318 I CB -0.302 37.636 38.000 -0.103 0.000 1.096 318 I HN 0.256 nan 8.210 nan 0.000 0.443 319 A N 1.223 123.988 122.820 -0.092 0.000 2.268 319 A HA 0.347 4.667 4.320 0.000 0.000 0.221 319 A C 0.501 178.028 177.584 -0.095 0.000 1.287 319 A CA 0.337 52.318 52.037 -0.093 0.000 0.902 319 A CB -0.977 17.953 19.000 -0.117 0.000 0.877 319 A HN 0.270 nan 8.150 nan 0.000 0.487 320 V N -5.040 114.839 119.914 -0.060 0.000 3.225 320 V HA 0.537 4.657 4.120 0.000 0.000 0.293 320 V C -0.951 175.157 176.094 0.023 0.000 1.405 320 V CA -1.341 60.933 62.300 -0.044 0.000 1.038 320 V CB 1.631 33.416 31.823 -0.064 0.000 1.123 320 V HN 0.102 nan 8.190 nan 0.000 0.447 321 K N 0.464 120.896 120.400 0.054 0.000 2.203 321 K HA 0.417 4.737 4.320 0.000 0.000 0.251 321 K C -0.429 176.276 176.600 0.175 0.000 0.944 321 K CA -0.177 56.164 56.287 0.090 0.000 0.829 321 K CB 1.214 33.753 32.500 0.065 0.000 1.125 321 K HN 1.007 nan 8.250 nan 0.000 0.430 322 D N 0.771 121.273 120.400 0.169 0.000 2.737 322 D HA -0.183 4.457 4.640 0.000 0.000 0.233 322 D C -0.279 176.199 176.300 0.296 0.000 1.155 322 D CA 1.491 55.613 54.000 0.204 0.000 0.667 322 D CB -0.668 40.224 40.800 0.153 0.000 1.060 322 D HN 0.797 nan 8.370 nan 0.000 0.427 323 G N -0.850 108.157 108.800 0.345 0.000 2.692 323 G HA2 0.617 4.577 3.960 0.000 0.000 0.291 323 G HA3 0.617 4.577 3.960 0.000 0.000 0.291 323 G C -1.146 173.869 174.900 0.191 0.000 1.423 323 G CA -0.571 44.773 45.100 0.406 0.000 0.843 323 G HN 0.088 nan 8.290 nan 0.000 0.486 324 I N 0.979 121.567 120.570 0.030 0.000 2.466 324 I HA 0.361 4.531 4.170 0.000 0.000 0.289 324 I C -0.537 175.605 176.117 0.041 0.000 1.026 324 I CA -0.516 60.750 61.300 -0.057 0.000 1.078 324 I CB 1.686 39.509 38.000 -0.294 0.000 1.249 324 I HN 0.278 nan 8.210 nan 0.000 0.429 325 L N 6.577 127.873 121.223 0.122 0.000 2.265 325 L HA 0.449 4.789 4.340 0.000 0.000 0.288 325 L C 0.053 177.073 176.870 0.250 0.000 1.058 325 L CA -0.368 54.639 54.840 0.280 0.000 0.809 325 L CB 0.871 43.021 42.059 0.151 0.000 1.179 325 L HN 0.299 nan 8.230 nan 0.000 0.429 326 L N 2.171 123.536 121.223 0.237 0.000 2.421 326 L HA 0.370 4.710 4.340 0.000 0.000 0.263 326 L C 1.403 178.297 176.870 0.040 0.000 1.122 326 L CA -0.267 54.615 54.840 0.070 0.000 0.804 326 L CB 1.546 43.602 42.059 -0.005 0.000 1.150 326 L HN 0.777 nan 8.230 nan 0.000 0.457 327 A N 0.299 123.132 122.820 0.022 0.000 2.066 327 A HA -0.095 4.225 4.320 0.000 0.000 0.218 327 A C 1.768 179.313 177.584 -0.065 0.000 1.157 327 A CA 1.522 53.562 52.037 0.004 0.000 0.670 327 A CB -0.684 18.343 19.000 0.045 0.000 0.804 327 A HN 0.869 nan 8.150 nan 0.000 0.453 328 T N -3.095 111.415 114.554 -0.074 0.000 3.148 328 T HA 0.375 4.725 4.350 0.000 0.000 0.253 328 T C 1.144 175.744 174.700 -0.168 0.000 1.134 328 T CA 0.694 62.736 62.100 -0.095 0.000 1.051 328 T CB -0.369 68.461 68.868 -0.063 0.000 0.959 328 T HN 1.645 nan 8.240 nan 0.000 0.525 329 G N 0.969 109.591 108.800 -0.297 0.000 2.368 329 G HA2 -0.055 3.905 3.960 0.000 0.000 0.290 329 G HA3 -0.055 3.905 3.960 0.000 0.000 0.290 329 G C -0.538 174.170 174.900 -0.321 0.000 1.098 329 G CA -0.072 44.680 45.100 -0.581 0.000 1.073 329 G HN 0.771 nan 8.290 nan 0.000 0.511 330 L N 1.255 122.407 121.223 -0.118 0.000 2.528 330 L HA 0.546 4.886 4.340 0.000 0.000 0.267 330 L C 0.075 177.103 176.870 0.265 0.000 0.961 330 L CA -0.992 53.901 54.840 0.089 0.000 0.866 330 L CB 1.410 43.479 42.059 0.017 0.000 1.248 330 L HN 0.469 nan 8.230 nan 0.000 0.404 331 H N 4.600 123.824 119.070 0.257 0.000 2.582 331 H HA 0.541 5.097 4.556 0.000 0.000 0.345 331 H C -1.462 173.951 175.328 0.142 0.000 1.104 331 H CA -0.358 55.813 56.048 0.205 0.000 1.390 331 H CB 1.569 31.420 29.762 0.148 0.000 1.461 331 H HN 0.461 nan 8.280 nan 0.000 0.551 332 V N 6.147 125.779 119.914 -0.471 0.000 2.349 332 V HA 0.049 4.169 4.120 0.000 0.000 0.284 332 V C 0.007 175.901 176.094 -0.333 0.000 1.014 332 V CA -0.696 61.435 62.300 -0.281 0.000 0.826 332 V CB 0.645 32.439 31.823 -0.048 0.000 1.009 332 V HN 0.799 nan 8.190 nan 0.000 0.431 333 H N 3.699 122.551 119.070 -0.363 0.000 2.757 333 H HA 0.168 4.724 4.556 0.000 0.000 0.370 333 H C 1.432 176.603 175.328 -0.261 0.000 1.172 333 H CA 0.646 56.591 56.048 -0.172 0.000 1.426 333 H CB 0.801 30.546 29.762 -0.029 0.000 1.438 333 H HN 0.591 nan 8.280 nan 0.000 0.612 334 R N 2.187 122.056 120.500 -1.052 0.000 2.152 334 R HA -0.152 4.188 4.340 0.000 0.000 0.232 334 R C 0.856 176.731 176.300 -0.708 0.000 1.117 334 R CA 1.563 56.956 56.100 -1.179 0.000 0.981 334 R CB 0.027 29.894 30.300 -0.721 0.000 0.870 334 R HN 0.579 nan 8.270 nan 0.000 0.451 335 N N 0.245 118.645 118.700 -0.499 0.000 2.135 335 N HA -0.070 4.670 4.740 0.000 0.000 0.186 335 N C 1.581 177.039 175.510 -0.087 0.000 1.027 335 N CA 1.626 54.597 53.050 -0.132 0.000 0.849 335 N CB -0.339 38.234 38.487 0.143 0.000 1.002 335 N HN 0.105 nan 8.380 nan 0.000 0.425 336 S N 0.573 116.226 115.700 -0.077 0.000 2.469 336 S HA 0.020 4.490 4.470 0.000 0.000 0.238 336 S C 1.806 176.339 174.600 -0.111 0.000 0.998 336 S CA 0.787 58.950 58.200 -0.061 0.000 0.957 336 S CB -0.116 63.065 63.200 -0.032 0.000 0.764 336 S HN 0.472 nan 8.310 nan 0.000 0.514 337 A N 1.981 124.655 122.820 -0.244 0.000 1.823 337 A HA -0.066 4.254 4.320 0.000 0.000 0.214 337 A C 1.769 179.258 177.584 -0.157 0.000 1.225 337 A CA 0.977 52.846 52.037 -0.280 0.000 0.604 337 A CB -1.123 17.424 19.000 -0.756 0.000 0.878 337 A HN 0.534 nan 8.150 nan 0.000 0.450 338 H N 0.652 119.584 119.070 -0.231 0.000 2.321 338 H HA -0.176 4.380 4.556 0.000 0.000 0.295 338 H C 2.659 177.941 175.328 -0.077 0.000 1.102 338 H CA 2.168 58.141 56.048 -0.125 0.000 1.266 338 H CB -0.364 29.321 29.762 -0.129 0.000 1.363 338 H HN 0.665 nan 8.280 nan 0.000 0.492 339 S N 0.817 116.547 115.700 0.050 0.000 2.440 339 S HA -0.069 4.401 4.470 0.000 0.000 0.238 339 S C 1.937 176.543 174.600 0.010 0.000 1.010 339 S CA 0.899 59.112 58.200 0.021 0.000 0.972 339 S CB -0.120 63.083 63.200 0.006 0.000 0.774 339 S HN 0.443 nan 8.310 nan 0.000 0.501 340 A N -0.204 122.614 122.820 -0.004 0.000 2.507 340 A HA 0.663 4.983 4.320 0.000 0.000 0.270 340 A C 1.611 179.211 177.584 0.027 0.000 1.318 340 A CA 0.341 52.381 52.037 0.005 0.000 0.924 340 A CB -1.050 17.941 19.000 -0.015 0.000 1.061 340 A HN 1.423 nan 8.150 nan 0.000 0.516 341 G N -0.657 108.152 108.800 0.014 0.000 2.377 341 G HA2 -0.325 3.635 3.960 0.000 0.000 0.250 341 G HA3 -0.325 3.635 3.960 0.000 0.000 0.250 341 G C 1.064 175.963 174.900 -0.001 0.000 1.039 341 G CA 1.009 46.117 45.100 0.013 0.000 0.625 341 G HN 1.722 nan 8.290 nan 0.000 0.526 342 V N 0.233 120.163 119.914 0.026 0.000 3.292 342 V HA 0.686 4.806 4.120 0.000 0.000 0.372 342 V C 1.842 177.879 176.094 -0.095 0.000 1.249 342 V CA 0.907 63.243 62.300 0.059 0.000 1.378 342 V CB -0.336 31.569 31.823 0.137 0.000 1.245 342 V HN 0.865 nan 8.190 nan 0.000 0.467 343 G N 1.262 109.866 108.800 -0.326 0.000 2.484 343 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 343 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 343 G C 1.667 176.318 174.900 -0.415 0.000 1.219 343 G CA 1.113 45.721 45.100 -0.819 0.000 0.791 343 G HN 0.913 nan 8.290 nan 0.000 0.550 344 A N 0.737 123.407 122.820 -0.250 0.000 1.909 344 A HA -0.237 4.083 4.320 0.000 0.000 0.221 344 A C 2.408 179.997 177.584 0.008 0.000 1.223 344 A CA 2.294 54.295 52.037 -0.060 0.000 0.658 344 A CB -0.586 18.405 19.000 -0.015 0.000 0.831 344 A HN 0.607 nan 8.150 nan 0.000 0.462 345 I N -2.209 118.372 120.570 0.018 0.000 2.439 345 I HA -0.095 4.075 4.170 0.000 0.000 0.251 345 I C 2.024 178.150 176.117 0.015 0.000 1.139 345 I CA 1.249 62.546 61.300 -0.005 0.000 1.438 345 I CB -0.421 37.495 38.000 -0.140 0.000 1.085 345 I HN 0.372 nan 8.210 nan 0.000 0.427 346 F N 1.725 121.601 119.950 -0.122 0.000 2.051 346 F HA -0.247 4.280 4.527 0.000 0.000 0.296 346 F C 2.106 177.878 175.800 -0.046 0.000 1.122 346 F CA 2.202 60.145 58.000 -0.097 0.000 1.201 346 F CB -0.704 38.218 39.000 -0.129 0.000 0.978 346 F HN 0.127 nan 8.300 nan 0.000 0.472 347 D N -0.310 120.291 120.400 0.336 0.000 2.182 347 D HA -0.178 4.462 4.640 0.000 0.000 0.201 347 D C 2.324 178.685 176.300 0.100 0.000 0.986 347 D CA 1.083 55.224 54.000 0.235 0.000 0.847 347 D CB -0.369 40.545 40.800 0.189 0.000 0.942 347 D HN 0.282 nan 8.370 nan 0.000 0.467 348 R N 0.165 120.698 120.500 0.055 0.000 2.090 348 R HA -0.041 4.299 4.340 0.000 0.000 0.228 348 R C 1.903 178.195 176.300 -0.013 0.000 1.110 348 R CA 0.537 56.647 56.100 0.016 0.000 0.973 348 R CB -0.011 30.293 30.300 0.007 0.000 0.869 348 R HN 0.031 nan 8.270 nan 0.000 0.440 349 V N 1.488 121.378 119.914 -0.039 0.000 2.237 349 V HA -0.272 3.849 4.120 0.000 0.000 0.245 349 V C 2.410 178.468 176.094 -0.061 0.000 1.046 349 V CA 1.744 64.006 62.300 -0.063 0.000 1.007 349 V CB -0.492 31.275 31.823 -0.094 0.000 0.638 349 V HN 0.320 nan 8.190 nan 0.000 0.445 350 L N 0.031 121.209 121.223 -0.075 0.000 1.978 350 L HA -0.256 4.084 4.340 0.000 0.000 0.218 350 L C 2.542 179.412 176.870 -0.000 0.000 1.075 350 L CA 2.428 57.251 54.840 -0.028 0.000 0.767 350 L CB -1.304 40.783 42.059 0.048 0.000 0.890 350 L HN 0.371 nan 8.230 nan 0.000 0.434 351 T N -1.416 113.147 114.554 0.015 0.000 3.035 351 T HA -0.067 4.283 4.350 0.000 0.000 0.268 351 T C 1.585 176.282 174.700 -0.006 0.000 1.109 351 T CA 0.814 62.921 62.100 0.011 0.000 1.119 351 T CB 0.023 68.904 68.868 0.022 0.000 0.900 351 T HN 0.282 nan 8.240 nan 0.000 0.503 352 E N 0.083 120.272 120.200 -0.018 0.000 2.330 352 E HA 0.297 4.647 4.350 0.000 0.000 0.200 352 E C 1.886 178.458 176.600 -0.046 0.000 0.922 352 E CA 0.258 56.639 56.400 -0.031 0.000 0.935 352 E CB 0.180 29.859 29.700 -0.035 0.000 0.917 352 E HN 0.397 nan 8.360 nan 0.000 0.491 353 L N -0.322 120.869 121.223 -0.053 0.000 2.738 353 L HA 0.115 4.455 4.340 0.000 0.000 0.178 353 L C 2.272 179.115 176.870 -0.044 0.000 1.281 353 L CA 0.180 54.980 54.840 -0.067 0.000 0.864 353 L CB -0.889 41.108 42.059 -0.105 0.000 1.224 353 L HN -0.135 nan 8.230 nan 0.000 0.520 354 V N 0.250 120.143 119.914 -0.036 0.000 2.218 354 V HA -0.391 3.729 4.120 0.000 0.000 0.251 354 V C 2.755 178.844 176.094 -0.010 0.000 1.057 354 V CA 2.465 64.755 62.300 -0.017 0.000 1.022 354 V CB -0.894 30.921 31.823 -0.014 0.000 0.645 354 V HN 0.585 nan 8.190 nan 0.000 0.451 355 S N -0.679 115.017 115.700 -0.007 0.000 2.389 355 S HA -0.337 4.133 4.470 0.000 0.000 0.229 355 S C 2.164 176.760 174.600 -0.006 0.000 1.048 355 S CA 2.222 60.422 58.200 -0.000 0.000 1.117 355 S CB -0.402 62.800 63.200 0.004 0.000 1.020 355 S HN 0.478 nan 8.310 nan 0.000 0.430 356 K N 0.730 121.121 120.400 -0.015 0.000 2.089 356 K HA -0.107 4.213 4.320 0.000 0.000 0.210 356 K C 2.188 178.777 176.600 -0.020 0.000 1.048 356 K CA 1.855 58.129 56.287 -0.021 0.000 0.926 356 K CB -0.777 31.703 32.500 -0.033 0.000 0.714 356 K HN 0.570 nan 8.250 nan 0.000 0.448 357 M N -0.251 119.341 119.600 -0.014 0.000 2.067 357 M HA -0.141 4.339 4.480 0.000 0.000 0.260 357 M C 2.390 178.698 176.300 0.013 0.000 1.069 357 M CA 1.537 56.839 55.300 0.004 0.000 1.117 357 M CB -0.408 32.214 32.600 0.035 0.000 1.334 357 M HN 0.090 nan 8.290 nan 0.000 0.407 358 R N 0.996 121.501 120.500 0.010 0.000 2.096 358 R HA -0.187 4.153 4.340 0.000 0.000 0.240 358 R C 0.207 176.513 176.300 0.010 0.000 1.139 358 R CA 2.065 58.170 56.100 0.009 0.000 0.952 358 R CB -0.364 29.937 30.300 0.002 0.000 0.854 358 R HN 0.287 nan 8.270 nan 0.000 0.436 359 D N -0.323 120.079 120.400 0.003 0.000 2.652 359 D HA -0.001 4.639 4.640 0.000 0.000 0.247 359 D C 0.701 176.999 176.300 -0.003 0.000 1.232 359 D CA 0.536 54.537 54.000 0.002 0.000 0.863 359 D CB 0.439 41.239 40.800 -0.001 0.000 1.023 359 D HN 0.322 nan 8.370 nan 0.000 0.474 360 M N -0.688 118.910 119.600 -0.002 0.000 2.749 360 M HA -0.041 4.439 4.480 0.000 0.000 0.479 360 M C -1.141 175.149 176.300 -0.016 0.000 1.231 360 M CA -0.009 55.280 55.300 -0.019 0.000 0.974 360 M CB 0.468 33.043 32.600 -0.042 0.000 2.119 360 M HN -0.219 nan 8.290 nan 0.000 0.717 361 Q N 2.229 122.043 119.800 0.023 0.000 2.407 361 Q HA -0.171 4.169 4.340 0.000 0.000 0.367 361 Q C -0.474 175.550 176.000 0.041 0.000 1.337 361 Q CA 1.096 56.936 55.803 0.061 0.000 1.105 361 Q CB -0.791 28.015 28.738 0.112 0.000 1.242 361 Q HN 0.622 nan 8.270 nan 0.000 0.311 362 M N 2.861 122.493 119.600 0.053 0.000 2.113 362 M HA 0.191 4.671 4.480 0.000 0.000 0.352 362 M C -0.104 176.268 176.300 0.120 0.000 1.170 362 M CA -0.547 54.767 55.300 0.024 0.000 1.053 362 M CB 0.576 33.172 32.600 -0.006 0.000 1.601 362 M HN 0.330 nan 8.290 nan 0.000 0.459 363 D N 4.067 124.542 120.400 0.125 0.000 2.383 363 D HA 0.157 4.797 4.640 0.000 0.000 0.248 363 D C 0.335 176.646 176.300 0.018 0.000 1.170 363 D CA -0.452 53.651 54.000 0.171 0.000 0.977 363 D CB 0.735 41.684 40.800 0.248 0.000 1.120 363 D HN 0.574 nan 8.370 nan 0.000 0.481 364 K N -0.602 119.838 120.400 0.066 0.000 2.281 364 K HA -0.125 4.195 4.320 0.000 0.000 0.203 364 K C 1.642 178.186 176.600 -0.093 0.000 1.046 364 K CA 1.158 57.414 56.287 -0.052 0.000 0.938 364 K CB -0.224 32.341 32.500 0.109 0.000 0.737 364 K HN 0.424 nan 8.250 nan 0.000 0.458 365 T N 1.023 115.523 114.554 -0.090 0.000 2.851 365 T HA -0.071 4.279 4.350 0.000 0.000 0.262 365 T C 1.513 176.047 174.700 -0.276 0.000 1.043 365 T CA 1.026 63.005 62.100 -0.200 0.000 1.140 365 T CB 0.036 68.681 68.868 -0.371 0.000 0.872 365 T HN 0.281 nan 8.240 nan 0.000 0.446 366 E N 0.540 120.579 120.200 -0.269 0.000 2.072 366 E HA -0.073 4.277 4.350 0.000 0.000 0.191 366 E C 2.073 178.572 176.600 -0.169 0.000 0.985 366 E CA 0.684 56.965 56.400 -0.198 0.000 0.801 366 E CB -0.174 29.451 29.700 -0.126 0.000 0.750 366 E HN 0.224 nan 8.360 nan 0.000 0.452 367 L N 0.752 121.827 121.223 -0.246 0.000 1.970 367 L HA -0.128 4.212 4.340 0.000 0.000 0.212 367 L C 2.270 179.043 176.870 -0.162 0.000 1.071 367 L CA 2.421 57.081 54.840 -0.300 0.000 0.751 367 L CB -1.033 40.684 42.059 -0.570 0.000 0.889 367 L HN 0.135 nan 8.230 nan 0.000 0.432 368 G N -1.098 107.646 108.800 -0.093 0.000 2.505 368 G HA2 -0.352 3.608 3.960 0.000 0.000 0.220 368 G HA3 -0.352 3.608 3.960 0.000 0.000 0.220 368 G C 1.587 176.534 174.900 0.079 0.000 1.145 368 G CA 1.271 46.410 45.100 0.065 0.000 0.761 368 G HN 0.592 nan 8.290 nan 0.000 0.571 369 C N 0.044 119.348 119.300 0.007 0.000 2.425 369 C HA 0.104 4.564 4.460 0.000 0.000 0.277 369 C C 2.875 177.901 174.990 0.059 0.000 1.280 369 C CA 0.449 59.496 59.018 0.049 0.000 1.744 369 C CB -0.998 26.772 27.740 0.050 0.000 1.989 369 C HN 0.423 nan 8.230 nan 0.000 0.491 370 L N 0.055 121.280 121.223 0.002 0.000 2.044 370 L HA -0.078 4.262 4.340 0.000 0.000 0.205 370 L C 2.888 179.729 176.870 -0.050 0.000 1.075 370 L CA 1.336 56.163 54.840 -0.023 0.000 0.747 370 L CB -0.817 41.194 42.059 -0.079 0.000 0.903 370 L HN 0.308 nan 8.230 nan 0.000 0.435 371 R N -0.010 120.438 120.500 -0.086 0.000 2.200 371 R HA -0.145 4.195 4.340 0.000 0.000 0.234 371 R C 2.114 178.441 176.300 0.045 0.000 1.127 371 R CA 1.257 57.249 56.100 -0.180 0.000 0.989 371 R CB -0.264 29.777 30.300 -0.431 0.000 0.869 371 R HN 0.366 nan 8.270 nan 0.000 0.459 372 A N 1.079 123.987 122.820 0.147 0.000 1.861 372 A HA -0.026 4.294 4.320 0.000 0.000 0.212 372 A C 2.130 179.615 177.584 -0.165 0.000 1.199 372 A CA 0.522 52.562 52.037 0.006 0.000 0.613 372 A CB -0.329 18.664 19.000 -0.011 0.000 0.846 372 A HN 0.127 nan 8.150 nan 0.000 0.446 373 I N -0.003 120.567 120.570 -0.002 0.000 2.315 373 I HA -0.251 3.919 4.170 0.000 0.000 0.251 373 I C 2.280 178.405 176.117 0.013 0.000 1.125 373 I CA 1.119 62.454 61.300 0.058 0.000 1.392 373 I CB -0.402 37.672 38.000 0.123 0.000 1.065 373 I HN 0.141 nan 8.210 nan 0.000 0.424 374 V N 0.580 120.471 119.914 -0.038 0.000 2.358 374 V HA -0.262 3.858 4.120 0.000 0.000 0.246 374 V C 2.392 178.451 176.094 -0.058 0.000 1.047 374 V CA 1.533 63.800 62.300 -0.056 0.000 1.035 374 V CB -0.423 31.333 31.823 -0.111 0.000 0.658 374 V HN 0.329 nan 8.190 nan 0.000 0.452 375 L N -0.613 120.531 121.223 -0.131 0.000 2.079 375 L HA -0.086 4.254 4.340 0.000 0.000 0.210 375 L C 0.982 177.810 176.870 -0.069 0.000 1.081 375 L CA 1.834 56.559 54.840 -0.192 0.000 0.752 375 L CB -0.484 41.316 42.059 -0.432 0.000 0.896 375 L HN 0.269 nan 8.230 nan 0.000 0.433 376 F N 0.112 120.096 119.950 0.058 0.000 2.509 376 F HA 0.310 4.837 4.527 0.000 0.000 0.344 376 F C 0.433 176.235 175.800 0.003 0.000 1.197 376 F CA -1.222 56.801 58.000 0.038 0.000 1.294 376 F CB -1.138 37.868 39.000 0.010 0.000 1.643 376 F HN 0.065 nan 8.300 nan 0.000 0.596 377 N N 4.069 122.879 118.700 0.183 0.000 2.678 377 N HA 0.254 4.994 4.740 0.000 0.000 0.231 377 N C -1.486 174.080 175.510 0.094 0.000 1.038 377 N CA -2.204 50.906 53.050 0.100 0.000 0.932 377 N CB 1.180 39.705 38.487 0.063 0.000 1.176 377 N HN -0.012 nan 8.380 nan 0.000 0.511 378 P HA -0.121 nan 4.420 nan 0.000 0.218 378 P C -0.231 177.091 177.300 0.038 0.000 1.148 378 P CA 1.158 64.284 63.100 0.043 0.000 0.822 378 P CB 0.330 32.037 31.700 0.012 0.000 0.784 379 D N -0.156 120.266 120.400 0.037 0.000 2.371 379 D HA 0.011 4.651 4.640 0.000 0.000 0.234 379 D C 0.532 176.853 176.300 0.035 0.000 1.049 379 D CA 0.427 54.446 54.000 0.032 0.000 0.907 379 D CB -0.312 40.505 40.800 0.029 0.000 0.891 379 D HN 0.147 nan 8.370 nan 0.000 0.531 380 S N 0.809 116.536 115.700 0.045 0.000 2.563 380 S HA -0.022 4.448 4.470 0.000 0.000 0.284 380 S C 0.552 175.176 174.600 0.040 0.000 1.331 380 S CA -0.172 58.058 58.200 0.049 0.000 1.047 380 S CB 1.257 64.497 63.200 0.066 0.000 0.859 380 S HN 0.159 nan 8.310 nan 0.000 0.514 381 K N 1.171 121.595 120.400 0.039 0.000 2.284 381 K HA 0.417 4.737 4.320 0.000 0.000 0.287 381 K C 0.862 177.482 176.600 0.033 0.000 1.081 381 K CA 0.380 56.686 56.287 0.032 0.000 0.910 381 K CB -0.225 32.293 32.500 0.031 0.000 1.088 381 K HN 0.847 nan 8.250 nan 0.000 0.478 382 G N 3.367 112.183 108.800 0.027 0.000 2.168 382 G HA2 -0.205 3.755 3.960 0.000 0.000 0.197 382 G HA3 -0.205 3.755 3.960 0.000 0.000 0.197 382 G C -0.450 174.465 174.900 0.025 0.000 0.997 382 G CA -0.395 44.720 45.100 0.025 0.000 0.658 382 G HN 0.542 nan 8.290 nan 0.000 0.513 383 L N 2.824 124.063 121.223 0.027 0.000 2.597 383 L HA 0.440 4.780 4.340 0.000 0.000 0.271 383 L C 2.047 178.925 176.870 0.014 0.000 1.157 383 L CA 1.186 56.042 54.840 0.027 0.000 0.928 383 L CB 0.829 42.907 42.059 0.031 0.000 1.216 383 L HN 0.559 nan 8.230 nan 0.000 0.481 384 S N 2.969 118.674 115.700 0.009 0.000 2.419 384 S HA -0.119 4.351 4.470 0.000 0.000 0.235 384 S C 0.938 175.535 174.600 -0.006 0.000 1.019 384 S CA 1.080 59.280 58.200 0.000 0.000 0.982 384 S CB -0.225 62.973 63.200 -0.004 0.000 0.789 384 S HN 0.731 nan 8.310 nan 0.000 0.490 385 N N 0.825 119.521 118.700 -0.007 0.000 2.621 385 N HA 0.358 5.098 4.740 0.000 0.000 0.271 385 N C -3.053 172.448 175.510 -0.014 0.000 1.181 385 N CA -1.421 51.619 53.050 -0.016 0.000 0.805 385 N CB 1.903 40.373 38.487 -0.028 0.000 1.351 385 N HN -0.030 nan 8.380 nan 0.000 0.539 386 P HA 0.169 nan 4.420 nan 0.000 0.241 386 P C 0.633 177.922 177.300 -0.018 0.000 1.191 386 P CA 0.453 63.550 63.100 -0.005 0.000 0.771 386 P CB 0.584 32.286 31.700 0.003 0.000 0.929 387 A N -0.586 122.217 122.820 -0.028 0.000 2.063 387 A HA -0.007 4.313 4.320 0.000 0.000 0.211 387 A C 2.187 179.734 177.584 -0.061 0.000 1.177 387 A CA 0.539 52.554 52.037 -0.037 0.000 0.759 387 A CB -0.613 18.368 19.000 -0.031 0.000 0.857 387 A HN 0.104 nan 8.150 nan 0.000 0.468 388 E N 0.134 120.294 120.200 -0.067 0.000 2.072 388 E HA -0.098 4.252 4.350 0.000 0.000 0.190 388 E C 1.633 178.149 176.600 -0.140 0.000 0.982 388 E CA 1.404 57.746 56.400 -0.098 0.000 0.803 388 E CB -0.006 29.644 29.700 -0.083 0.000 0.755 388 E HN 0.257 nan 8.360 nan 0.000 0.453 389 V N 1.295 121.145 119.914 -0.107 0.000 2.548 389 V HA -0.188 3.932 4.120 0.000 0.000 0.249 389 V C 2.279 178.280 176.094 -0.154 0.000 1.055 389 V CA 2.021 64.244 62.300 -0.128 0.000 1.065 389 V CB -0.442 31.379 31.823 -0.003 0.000 0.681 389 V HN 0.343 nan 8.190 nan 0.000 0.462 390 E N 0.152 120.291 120.200 -0.101 0.000 2.418 390 E HA -0.095 4.255 4.350 0.000 0.000 0.197 390 E C 2.087 178.604 176.600 -0.138 0.000 1.026 390 E CA 0.844 57.184 56.400 -0.099 0.000 0.862 390 E CB -0.056 29.611 29.700 -0.055 0.000 0.799 390 E HN 0.600 nan 8.360 nan 0.000 0.518 391 A N 0.799 123.522 122.820 -0.161 0.000 1.854 391 A HA -0.106 4.214 4.320 0.000 0.000 0.214 391 A C 2.088 179.540 177.584 -0.220 0.000 1.192 391 A CA 0.925 52.864 52.037 -0.164 0.000 0.611 391 A CB -0.631 18.270 19.000 -0.165 0.000 0.832 391 A HN 0.298 nan 8.150 nan 0.000 0.442 392 L N -0.757 120.251 121.223 -0.359 0.000 2.013 392 L HA -0.226 4.114 4.340 0.000 0.000 0.212 392 L C 2.793 179.479 176.870 -0.307 0.000 1.073 392 L CA 1.997 56.536 54.840 -0.502 0.000 0.753 392 L CB -0.547 40.782 42.059 -1.216 0.000 0.890 392 L HN 0.474 nan 8.230 nan 0.000 0.432 393 R N 0.149 120.490 120.500 -0.265 0.000 2.159 393 R HA -0.161 4.179 4.340 0.000 0.000 0.237 393 R C 1.996 178.069 176.300 -0.379 0.000 1.131 393 R CA 1.221 57.217 56.100 -0.173 0.000 0.982 393 R CB 0.014 30.192 30.300 -0.203 0.000 0.868 393 R HN 0.406 nan 8.270 nan 0.000 0.453 394 E N 0.320 120.373 120.200 -0.245 0.000 2.230 394 E HA -0.106 4.245 4.350 0.000 0.000 0.192 394 E C 1.645 178.272 176.600 0.044 0.000 0.987 394 E CA 0.720 57.073 56.400 -0.079 0.000 0.841 394 E CB 0.150 29.844 29.700 -0.011 0.000 0.783 394 E HN 0.406 nan 8.360 nan 0.000 0.481 395 K N 0.570 120.968 120.400 -0.003 0.000 2.057 395 K HA -0.042 4.278 4.320 0.000 0.000 0.206 395 K C 2.191 178.850 176.600 0.099 0.000 1.050 395 K CA 0.882 57.192 56.287 0.038 0.000 0.935 395 K CB 0.035 32.543 32.500 0.012 0.000 0.715 395 K HN -0.076 nan 8.250 nan 0.000 0.439 396 V N 0.669 120.661 119.914 0.130 0.000 2.548 396 V HA -0.212 3.908 4.120 0.000 0.000 0.249 396 V C 1.958 178.215 176.094 0.273 0.000 1.055 396 V CA 1.342 63.758 62.300 0.193 0.000 1.065 396 V CB -0.578 31.387 31.823 0.236 0.000 0.681 396 V HN 0.243 nan 8.190 nan 0.000 0.462 397 Y N 0.874 121.249 120.300 0.124 0.000 2.207 397 Y HA -0.220 4.330 4.550 0.000 0.000 0.287 397 Y C 2.493 178.357 175.900 -0.059 0.000 1.156 397 Y CA 0.930 59.111 58.100 0.135 0.000 1.182 397 Y CB -1.127 37.416 38.460 0.139 0.000 0.979 397 Y HN 0.249 nan 8.280 nan 0.000 0.521 398 A N -0.774 122.118 122.820 0.120 0.000 1.832 398 A HA -0.133 4.187 4.320 0.000 0.000 0.214 398 A C 2.547 180.113 177.584 -0.031 0.000 1.204 398 A CA 1.778 53.810 52.037 -0.009 0.000 0.606 398 A CB -1.088 17.927 19.000 0.024 0.000 0.849 398 A HN 0.351 nan 8.150 nan 0.000 0.445 399 S N -0.233 115.492 115.700 0.041 0.000 2.380 399 S HA -0.210 4.260 4.470 0.000 0.000 0.229 399 S C 1.877 176.526 174.600 0.080 0.000 1.043 399 S CA 1.730 59.968 58.200 0.063 0.000 1.038 399 S CB -0.533 62.720 63.200 0.089 0.000 0.872 399 S HN 0.440 nan 8.310 nan 0.000 0.456 400 L N 1.868 123.141 121.223 0.084 0.000 2.027 400 L HA -0.011 4.329 4.340 0.000 0.000 0.206 400 L C 2.282 179.173 176.870 0.036 0.000 1.074 400 L CA 1.973 56.897 54.840 0.139 0.000 0.745 400 L CB -0.858 41.387 42.059 0.309 0.000 0.898 400 L HN 0.352 nan 8.230 nan 0.000 0.433 401 E N -1.015 118.893 120.200 -0.487 0.000 2.338 401 E HA -0.173 4.177 4.350 0.000 0.000 0.197 401 E C 1.893 178.374 176.600 -0.197 0.000 1.007 401 E CA 0.809 56.740 56.400 -0.781 0.000 0.849 401 E CB 0.043 28.922 29.700 -1.367 0.000 0.774 401 E HN 0.612 nan 8.360 nan 0.000 0.506 402 A N 0.477 123.253 122.820 -0.074 0.000 1.843 402 A HA -0.157 4.163 4.320 0.000 0.000 0.213 402 A C 1.993 179.677 177.584 0.167 0.000 1.202 402 A CA 1.152 53.201 52.037 0.021 0.000 0.607 402 A CB -1.069 17.934 19.000 0.005 0.000 0.847 402 A HN 0.554 nan 8.150 nan 0.000 0.445 403 Y N 0.247 120.609 120.300 0.103 0.000 2.256 403 Y HA -0.322 4.228 4.550 0.000 0.000 0.288 403 Y C 2.409 178.473 175.900 0.273 0.000 1.155 403 Y CA 1.684 59.919 58.100 0.226 0.000 1.203 403 Y CB -0.369 38.204 38.460 0.187 0.000 0.980 403 Y HN 0.412 nan 8.280 nan 0.000 0.530 404 C N 0.672 120.245 119.300 0.455 0.000 2.543 404 C HA -0.097 4.363 4.460 0.000 0.000 0.281 404 C C 2.454 177.612 174.990 0.279 0.000 1.276 404 C CA 0.847 60.100 59.018 0.393 0.000 1.700 404 C CB -0.779 27.158 27.740 0.330 0.000 2.093 404 C HN 0.427 nan 8.230 nan 0.000 0.488 405 K N 0.514 121.031 120.400 0.195 0.000 2.360 405 K HA -0.130 4.190 4.320 0.000 0.000 0.201 405 K C 1.497 178.183 176.600 0.143 0.000 1.046 405 K CA 1.277 57.649 56.287 0.142 0.000 0.945 405 K CB -0.570 31.982 32.500 0.087 0.000 0.750 405 K HN 0.714 nan 8.250 nan 0.000 0.464 406 H N 1.656 120.742 119.070 0.027 0.000 2.275 406 H HA -0.026 4.530 4.556 0.000 0.000 0.315 406 H C 2.112 177.385 175.328 -0.092 0.000 1.058 406 H CA 2.060 58.084 56.048 -0.041 0.000 1.387 406 H CB -0.123 29.598 29.762 -0.068 0.000 1.435 406 H HN -0.088 nan 8.280 nan 0.000 0.530 407 K N -0.145 119.981 120.400 -0.456 0.000 2.103 407 K HA -0.119 4.201 4.320 0.000 0.000 0.207 407 K C 0.013 176.330 176.600 -0.471 0.000 1.048 407 K CA 1.482 57.387 56.287 -0.638 0.000 0.930 407 K CB -0.358 31.693 32.500 -0.749 0.000 0.716 407 K HN 0.495 nan 8.250 nan 0.000 0.444 408 Y N 0.650 120.884 120.300 -0.110 0.000 2.726 408 Y HA 0.271 4.821 4.550 0.000 0.000 0.367 408 Y C -1.859 174.035 175.900 -0.010 0.000 1.038 408 Y CA -2.241 55.839 58.100 -0.035 0.000 1.174 408 Y CB 1.093 39.567 38.460 0.024 0.000 1.265 408 Y HN 0.146 nan 8.280 nan 0.000 0.622 409 P HA -0.229 nan 4.420 nan 0.000 0.217 409 P C 1.211 178.544 177.300 0.054 0.000 1.150 409 P CA 1.651 64.779 63.100 0.046 0.000 0.832 409 P CB 0.481 32.181 31.700 -0.001 0.000 0.787 410 E N 1.921 122.152 120.200 0.051 0.000 2.085 410 E HA -0.207 4.143 4.350 0.000 0.000 0.194 410 E C 1.078 177.716 176.600 0.062 0.000 0.994 410 E CA 1.111 57.541 56.400 0.048 0.000 0.801 410 E CB -1.245 28.481 29.700 0.044 0.000 0.743 410 E HN 0.523 nan 8.360 nan 0.000 0.453 411 Q N 0.960 120.815 119.800 0.092 0.000 2.368 411 Q HA 0.344 4.684 4.340 0.000 0.000 0.256 411 Q C -2.397 173.656 176.000 0.088 0.000 0.980 411 Q CA -2.265 53.585 55.803 0.079 0.000 0.887 411 Q CB 2.003 30.787 28.738 0.076 0.000 1.221 411 Q HN -0.151 nan 8.270 nan 0.000 0.458 412 P HA -0.066 nan 4.420 nan 0.000 0.211 412 P C 1.052 178.404 177.300 0.087 0.000 1.191 412 P CA 1.108 64.252 63.100 0.075 0.000 0.909 412 P CB -0.143 31.589 31.700 0.055 0.000 0.770 413 G N 0.090 108.929 108.800 0.064 0.000 3.302 413 G HA2 -0.168 3.792 3.960 0.000 0.000 0.220 413 G HA3 -0.168 3.792 3.960 0.000 0.000 0.220 413 G C 1.382 176.305 174.900 0.038 0.000 1.297 413 G CA -0.122 45.012 45.100 0.056 0.000 1.213 413 G HN 0.219 nan 8.290 nan 0.000 0.508 414 R N -0.595 119.943 120.500 0.063 0.000 2.093 414 R HA -0.026 4.314 4.340 0.000 0.000 0.224 414 R C 1.971 178.294 176.300 0.038 0.000 1.101 414 R CA 0.600 56.712 56.100 0.020 0.000 0.979 414 R CB -0.326 29.981 30.300 0.012 0.000 0.877 414 R HN 0.339 nan 8.270 nan 0.000 0.441 415 F N 1.429 121.370 119.950 -0.015 0.000 2.126 415 F HA -0.123 4.404 4.527 0.000 0.000 0.299 415 F C 1.918 177.692 175.800 -0.043 0.000 1.096 415 F CA 1.563 59.554 58.000 -0.015 0.000 1.255 415 F CB -0.523 38.478 39.000 0.001 0.000 0.997 415 F HN 0.110 nan 8.300 nan 0.000 0.479 416 A N 0.078 122.693 122.820 -0.341 0.000 1.930 416 A HA -0.098 4.222 4.320 0.000 0.000 0.215 416 A C 2.270 179.686 177.584 -0.280 0.000 1.176 416 A CA 1.247 53.031 52.037 -0.422 0.000 0.632 416 A CB -0.671 18.210 19.000 -0.198 0.000 0.819 416 A HN 0.403 nan 8.150 nan 0.000 0.445 417 K N -0.705 119.595 120.400 -0.167 0.000 2.089 417 K HA -0.206 4.114 4.320 0.000 0.000 0.210 417 K C 1.648 178.159 176.600 -0.148 0.000 1.048 417 K CA 1.620 57.832 56.287 -0.125 0.000 0.926 417 K CB -0.392 32.054 32.500 -0.089 0.000 0.714 417 K HN 0.330 nan 8.250 nan 0.000 0.448 418 L N 0.551 121.664 121.223 -0.182 0.000 2.131 418 L HA -0.149 4.191 4.340 0.000 0.000 0.210 418 L C 1.976 178.731 176.870 -0.193 0.000 1.092 418 L CA 1.488 56.224 54.840 -0.172 0.000 0.759 418 L CB -0.413 41.552 42.059 -0.157 0.000 0.903 418 L HN 0.171 nan 8.230 nan 0.000 0.435 419 L N -1.950 119.107 121.223 -0.277 0.000 2.240 419 L HA -0.109 4.232 4.340 0.000 0.000 0.211 419 L C 2.301 179.073 176.870 -0.162 0.000 1.106 419 L CA -0.014 54.681 54.840 -0.242 0.000 0.793 419 L CB -0.437 41.400 42.059 -0.369 0.000 0.927 419 L HN 0.204 nan 8.230 nan 0.000 0.446 420 L N 0.250 121.382 121.223 -0.152 0.000 2.129 420 L HA -0.183 4.157 4.340 0.000 0.000 0.212 420 L C 2.457 179.274 176.870 -0.088 0.000 1.087 420 L CA 1.658 56.434 54.840 -0.107 0.000 0.757 420 L CB -0.526 41.477 42.059 -0.093 0.000 0.896 420 L HN 0.137 nan 8.230 nan 0.000 0.434 421 R N -0.697 119.746 120.500 -0.095 0.000 2.339 421 R HA 0.064 4.404 4.340 0.000 0.000 0.199 421 R C 1.961 178.209 176.300 -0.086 0.000 1.018 421 R CA 0.425 56.474 56.100 -0.086 0.000 1.036 421 R CB -0.685 29.561 30.300 -0.090 0.000 0.899 421 R HN 0.440 nan 8.270 nan 0.000 0.473 422 L N 0.450 121.624 121.223 -0.082 0.000 2.023 422 L HA -0.065 4.275 4.340 0.000 0.000 0.205 422 L C -0.573 176.260 176.870 -0.062 0.000 1.073 422 L CA 1.233 56.031 54.840 -0.070 0.000 0.745 422 L CB -1.477 40.551 42.059 -0.052 0.000 0.900 422 L HN 0.061 nan 8.230 nan 0.000 0.435 423 P HA -0.212 nan 4.420 nan 0.000 0.214 423 P C 1.573 178.842 177.300 -0.051 0.000 1.163 423 P CA 1.932 65.005 63.100 -0.044 0.000 0.889 423 P CB -0.042 31.636 31.700 -0.037 0.000 0.790 424 A N -0.428 122.359 122.820 -0.055 0.000 1.903 424 A HA -0.241 4.080 4.320 0.000 0.000 0.219 424 A C 2.164 179.704 177.584 -0.073 0.000 1.191 424 A CA 2.036 54.039 52.037 -0.057 0.000 0.638 424 A CB -1.814 17.152 19.000 -0.058 0.000 0.823 424 A HN 0.209 nan 8.150 nan 0.000 0.451 425 L N -0.510 120.658 121.223 -0.091 0.000 2.187 425 L HA -0.138 4.202 4.340 0.000 0.000 0.213 425 L C 2.298 179.098 176.870 -0.117 0.000 1.100 425 L CA 2.468 57.236 54.840 -0.120 0.000 0.765 425 L CB -0.613 41.363 42.059 -0.139 0.000 0.904 425 L HN 0.452 nan 8.230 nan 0.000 0.437 426 R N -0.411 120.035 120.500 -0.090 0.000 2.064 426 R HA -0.066 4.274 4.340 0.000 0.000 0.228 426 R C 2.267 178.525 176.300 -0.069 0.000 1.144 426 R CA 2.123 58.175 56.100 -0.080 0.000 0.932 426 R CB -1.129 29.138 30.300 -0.056 0.000 0.833 426 R HN 0.413 nan 8.270 nan 0.000 0.429 427 S N 0.704 116.373 115.700 -0.051 0.000 2.359 427 S HA -0.168 4.302 4.470 0.000 0.000 0.223 427 S C 2.029 176.604 174.600 -0.041 0.000 1.039 427 S CA 1.764 59.943 58.200 -0.036 0.000 1.042 427 S CB -0.500 62.683 63.200 -0.028 0.000 0.915 427 S HN 0.347 nan 8.310 nan 0.000 0.439 428 I N 1.452 121.988 120.570 -0.056 0.000 2.194 428 I HA -0.210 3.960 4.170 0.000 0.000 0.246 428 I C 2.705 178.773 176.117 -0.081 0.000 1.093 428 I CA 1.286 62.549 61.300 -0.062 0.000 1.355 428 I CB -1.006 36.946 38.000 -0.080 0.000 1.046 428 I HN 0.403 nan 8.210 nan 0.000 0.413 429 G N 1.065 109.797 108.800 -0.115 0.000 2.421 429 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 429 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 429 G C 1.690 176.517 174.900 -0.122 0.000 1.171 429 G CA 0.540 45.544 45.100 -0.160 0.000 0.775 429 G HN 0.261 nan 8.290 nan 0.000 0.543 430 L N -0.179 121.002 121.223 -0.070 0.000 1.994 430 L HA -0.076 4.264 4.340 0.000 0.000 0.208 430 L C 2.970 179.853 176.870 0.022 0.000 1.071 430 L CA 1.231 56.060 54.840 -0.018 0.000 0.745 430 L CB -0.413 41.647 42.059 0.000 0.000 0.892 430 L HN 0.056 nan 8.230 nan 0.000 0.431 431 K N -0.041 120.376 120.400 0.029 0.000 2.063 431 K HA -0.180 4.140 4.320 0.000 0.000 0.208 431 K C 2.167 178.861 176.600 0.156 0.000 1.048 431 K CA 1.565 57.906 56.287 0.091 0.000 0.928 431 K CB -0.731 31.815 32.500 0.078 0.000 0.713 431 K HN 0.397 nan 8.250 nan 0.000 0.442 432 C N 0.662 119.985 119.300 0.038 0.000 2.422 432 C HA -0.068 4.392 4.460 0.000 0.000 0.279 432 C C 2.808 177.815 174.990 0.029 0.000 1.305 432 C CA 0.306 59.324 59.018 0.001 0.000 1.757 432 C CB -0.895 26.804 27.740 -0.068 0.000 1.962 432 C HN 0.417 nan 8.230 nan 0.000 0.499 433 L N 0.557 121.757 121.223 -0.038 0.000 1.961 433 L HA -0.205 4.135 4.340 0.000 0.000 0.210 433 L C 2.662 179.459 176.870 -0.121 0.000 1.072 433 L CA 1.844 56.580 54.840 -0.172 0.000 0.749 433 L CB -0.794 41.196 42.059 -0.115 0.000 0.889 433 L HN 0.417 nan 8.230 nan 0.000 0.432 434 E N -0.832 119.456 120.200 0.147 0.000 2.095 434 E HA -0.345 4.005 4.350 0.000 0.000 0.212 434 E C 1.967 178.638 176.600 0.119 0.000 1.044 434 E CA 2.180 58.730 56.400 0.249 0.000 0.857 434 E CB -0.394 29.382 29.700 0.127 0.000 0.764 434 E HN 0.524 nan 8.360 nan 0.000 0.462 435 H N 0.246 119.297 119.070 -0.032 0.000 2.289 435 H HA -0.153 4.403 4.556 0.000 0.000 0.294 435 H C 2.177 177.427 175.328 -0.130 0.000 1.095 435 H CA 1.726 57.688 56.048 -0.142 0.000 1.256 435 H CB -0.313 29.466 29.762 0.027 0.000 1.359 435 H HN 0.083 nan 8.280 nan 0.000 0.487 436 L N -0.893 120.426 121.223 0.160 0.000 2.042 436 L HA -0.202 4.138 4.340 0.000 0.000 0.210 436 L C 2.006 178.932 176.870 0.093 0.000 1.076 436 L CA 0.949 55.884 54.840 0.158 0.000 0.749 436 L CB -0.418 41.649 42.059 0.014 0.000 0.893 436 L HN 0.210 nan 8.230 nan 0.000 0.432 437 F N -0.661 119.366 119.950 0.129 0.000 2.102 437 F HA -0.244 4.283 4.527 0.000 0.000 0.298 437 F C 2.390 178.206 175.800 0.027 0.000 1.105 437 F CA 1.263 59.310 58.000 0.079 0.000 1.239 437 F CB -1.100 37.935 39.000 0.059 0.000 0.991 437 F HN -0.081 nan 8.300 nan 0.000 0.474 438 F N -0.115 119.822 119.950 -0.022 0.000 2.120 438 F HA -0.300 4.227 4.527 0.000 0.000 0.300 438 F C 2.048 177.716 175.800 -0.220 0.000 1.095 438 F CA 1.655 59.518 58.000 -0.229 0.000 1.249 438 F CB -0.566 38.134 39.000 -0.500 0.000 0.995 438 F HN -0.115 nan 8.300 nan 0.000 0.480 439 F N 0.296 120.428 119.950 0.303 0.000 2.502 439 F HA -0.011 4.516 4.527 0.000 0.000 0.298 439 F C 2.214 178.061 175.800 0.078 0.000 1.111 439 F CA 0.989 59.099 58.000 0.184 0.000 1.445 439 F CB -0.995 38.118 39.000 0.188 0.000 1.081 439 F HN -0.059 nan 8.300 nan 0.000 0.558 440 K N 1.254 121.783 120.400 0.215 0.000 1.974 440 K HA -0.081 4.239 4.320 0.000 0.000 0.211 440 K C 2.043 178.675 176.600 0.054 0.000 1.039 440 K CA 1.142 57.516 56.287 0.146 0.000 0.947 440 K CB -0.484 32.121 32.500 0.174 0.000 0.735 440 K HN 0.170 nan 8.250 nan 0.000 0.441 441 L N 0.923 122.148 121.223 0.004 0.000 1.991 441 L HA -0.270 4.070 4.340 0.000 0.000 0.221 441 L C 2.513 179.293 176.870 -0.149 0.000 1.079 441 L CA 1.634 56.424 54.840 -0.084 0.000 0.778 441 L CB -0.747 41.230 42.059 -0.138 0.000 0.893 441 L HN 0.341 nan 8.230 nan 0.000 0.437 442 I N -0.669 119.732 120.570 -0.282 0.000 4.169 442 I HA 0.132 4.302 4.170 0.000 0.000 0.230 442 I C 1.379 177.452 176.117 -0.073 0.000 1.009 442 I CA 0.269 61.402 61.300 -0.278 0.000 1.554 442 I CB -1.042 36.576 38.000 -0.638 0.000 1.437 442 I HN 0.203 nan 8.210 nan 0.000 0.458 443 G N 2.681 111.500 108.800 0.031 0.000 2.764 443 G HA2 -0.199 3.761 3.960 0.000 0.000 0.264 443 G HA3 -0.199 3.761 3.960 0.000 0.000 0.264 443 G C 0.365 175.346 174.900 0.135 0.000 0.517 443 G CA 0.265 45.497 45.100 0.220 0.000 1.109 443 G HN 0.563 nan 8.290 nan 0.000 0.249 444 D N 1.143 121.606 120.400 0.105 0.000 2.264 444 D HA -0.083 4.557 4.640 0.000 0.000 0.208 444 D C 1.356 177.694 176.300 0.063 0.000 0.966 444 D CA 0.940 54.979 54.000 0.065 0.000 0.864 444 D CB -0.391 40.439 40.800 0.049 0.000 0.933 444 D HN 0.457 nan 8.370 nan 0.000 0.499 445 T N 4.366 118.967 114.554 0.078 0.000 2.447 445 T HA -0.034 4.317 4.350 0.000 0.000 0.224 445 T C -2.142 172.586 174.700 0.047 0.000 1.058 445 T CA -0.396 61.726 62.100 0.036 0.000 1.224 445 T CB 0.162 69.042 68.868 0.020 0.000 1.029 445 T HN 0.157 nan 8.240 nan 0.000 0.475 446 P HA 0.264 nan 4.420 nan 0.000 0.273 446 P C -0.161 177.159 177.300 0.034 0.000 1.319 446 P CA -0.133 62.984 63.100 0.028 0.000 0.885 446 P CB 0.173 31.882 31.700 0.015 0.000 1.015 447 I N 2.921 123.522 120.570 0.053 0.000 2.499 447 I HA 0.293 4.463 4.170 0.000 0.000 0.296 447 I C 0.793 176.941 176.117 0.051 0.000 0.992 447 I CA -0.311 61.024 61.300 0.059 0.000 1.297 447 I CB 1.080 39.127 38.000 0.077 0.000 1.410 447 I HN 0.194 nan 8.210 nan 0.000 0.507 448 D N 2.211 122.645 120.400 0.057 0.000 2.392 448 D HA 0.232 4.872 4.640 0.000 0.000 0.246 448 D C 0.926 177.274 176.300 0.081 0.000 1.013 448 D CA -0.166 53.875 54.000 0.069 0.000 0.993 448 D CB 1.689 42.537 40.800 0.080 0.000 1.219 448 D HN 0.693 nan 8.370 nan 0.000 0.538 449 T N -0.447 114.167 114.554 0.100 0.000 2.152 449 T HA -0.349 4.001 4.350 0.000 0.000 0.194 449 T C 1.827 176.602 174.700 0.125 0.000 1.715 449 T CA 1.147 63.316 62.100 0.114 0.000 1.135 449 T CB -1.046 67.912 68.868 0.150 0.000 0.856 449 T HN 0.326 nan 8.240 nan 0.000 0.393 450 F N 2.131 122.044 119.950 -0.061 0.000 2.082 450 F HA -0.111 4.416 4.527 0.000 0.000 0.298 450 F C 2.427 178.080 175.800 -0.245 0.000 1.091 450 F CA 1.502 59.373 58.000 -0.215 0.000 1.230 450 F CB -1.170 37.619 39.000 -0.351 0.000 0.983 450 F HN 0.270 nan 8.300 nan 0.000 0.485 451 L N -0.434 120.761 121.223 -0.047 0.000 1.994 451 L HA -0.220 4.120 4.340 0.000 0.000 0.208 451 L C 2.411 179.132 176.870 -0.249 0.000 1.071 451 L CA 2.028 56.729 54.840 -0.232 0.000 0.745 451 L CB -1.023 40.998 42.059 -0.063 0.000 0.892 451 L HN 0.228 nan 8.230 nan 0.000 0.431 452 M N -0.008 119.534 119.600 -0.097 0.000 2.088 452 M HA -0.301 4.179 4.480 0.000 0.000 0.256 452 M C 2.292 178.535 176.300 -0.095 0.000 1.071 452 M CA 2.286 57.553 55.300 -0.054 0.000 1.097 452 M CB -0.600 32.000 32.600 -0.001 0.000 1.315 452 M HN 0.500 nan 8.290 nan 0.000 0.406 453 E N -0.939 119.177 120.200 -0.140 0.000 2.153 453 E HA -0.224 4.126 4.350 0.000 0.000 0.194 453 E C 1.746 178.208 176.600 -0.228 0.000 0.988 453 E CA 1.397 57.703 56.400 -0.157 0.000 0.811 453 E CB 0.034 29.631 29.700 -0.173 0.000 0.746 453 E HN 0.418 nan 8.360 nan 0.000 0.466 454 M N 0.828 120.168 119.600 -0.433 0.000 2.296 454 M HA -0.026 4.454 4.480 0.000 0.000 0.265 454 M C 1.110 177.317 176.300 -0.156 0.000 1.064 454 M CA 0.856 55.816 55.300 -0.567 0.000 1.109 454 M CB -0.859 30.820 32.600 -1.534 0.000 1.396 454 M HN 0.134 nan 8.290 nan 0.000 0.430 455 L N -0.265 120.923 121.223 -0.058 0.000 2.276 455 L HA 0.547 4.887 4.340 0.000 0.000 0.286 455 L C -0.942 176.080 176.870 0.253 0.000 1.024 455 L CA -0.156 54.790 54.840 0.176 0.000 0.826 455 L CB 0.793 42.912 42.059 0.099 0.000 1.211 455 L HN 0.084 nan 8.230 nan 0.000 0.422 456 E N 4.334 124.711 120.200 0.295 0.000 2.934 456 E HA 0.571 4.921 4.350 0.000 0.000 0.343 456 E C -1.222 175.468 176.600 0.150 0.000 1.148 456 E CA -0.335 56.180 56.400 0.192 0.000 0.803 456 E CB 1.877 31.634 29.700 0.096 0.000 1.541 456 E HN 0.840 nan 8.360 nan 0.000 0.380 457 A N 2.474 125.354 122.820 0.100 0.000 2.456 457 A HA 0.623 4.943 4.320 0.000 0.000 0.288 457 A C -2.514 174.878 177.584 -0.320 0.000 1.042 457 A CA -1.214 50.798 52.037 -0.042 0.000 0.738 457 A CB 0.626 19.677 19.000 0.084 0.000 1.266 457 A HN 0.211 nan 8.150 nan 0.000 0.407 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 62.958 63.100 -0.237 0.000 0.800 458 P CB 0.000 31.623 31.700 -0.128 0.000 0.726