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 1k74_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 0.000 175.530 175.510 0.034 0.000 1.280 227 N CA 0.000 53.059 53.050 0.016 0.000 0.885 227 N CB 0.000 38.490 38.487 0.005 0.000 1.341 228 E N 0.522 120.744 120.200 0.038 0.000 2.411 228 E HA 0.380 4.730 4.350 0.000 0.000 0.228 228 E C -0.682 175.953 176.600 0.058 0.000 1.169 228 E CA 0.203 56.625 56.400 0.037 0.000 1.421 228 E CB -0.071 29.643 29.700 0.023 0.000 1.333 228 E HN 0.480 nan 8.360 nan 0.000 0.434 229 D N 0.268 120.734 120.400 0.110 0.000 3.884 229 D HA -0.211 4.429 4.640 0.000 0.000 0.205 229 D C 0.330 176.762 176.300 0.221 0.000 1.191 229 D CA 1.586 55.682 54.000 0.160 0.000 2.350 229 D CB -0.643 40.168 40.800 0.017 0.000 1.204 229 D HN 0.381 nan 8.370 nan 0.000 0.432 230 M N 1.525 121.192 119.600 0.113 0.000 2.693 230 M HA 0.245 4.726 4.480 0.000 0.000 0.224 230 M C -2.569 173.771 176.300 0.067 0.000 1.149 230 M CA -1.472 53.891 55.300 0.105 0.000 0.622 230 M CB 1.173 33.828 32.600 0.092 0.000 1.443 230 M HN -0.107 nan 8.290 nan 0.000 0.431 231 P HA 0.003 nan 4.420 nan 0.000 0.262 231 P C 1.027 178.343 177.300 0.026 0.000 1.199 231 P CA 0.174 63.292 63.100 0.030 0.000 0.763 231 P CB 1.493 33.200 31.700 0.013 0.000 0.790 232 V N 3.450 123.386 119.914 0.037 0.000 2.913 232 V HA -0.208 3.912 4.120 0.000 0.000 0.260 232 V C 1.933 178.031 176.094 0.007 0.000 1.098 232 V CA 1.920 64.231 62.300 0.018 0.000 1.121 232 V CB -0.834 31.018 31.823 0.047 0.000 0.714 232 V HN 0.443 nan 8.190 nan 0.000 0.487 233 E N -0.215 120.000 120.200 0.024 0.000 2.107 233 E HA -0.111 4.239 4.350 0.000 0.000 0.191 233 E C 2.354 178.956 176.600 0.004 0.000 0.982 233 E CA 0.864 57.277 56.400 0.022 0.000 0.809 233 E CB -0.246 29.468 29.700 0.024 0.000 0.756 233 E HN 0.469 nan 8.360 nan 0.000 0.459 234 R N 0.187 120.682 120.500 -0.008 0.000 2.115 234 R HA 0.066 4.406 4.340 0.000 0.000 0.226 234 R C 2.194 178.471 176.300 -0.039 0.000 1.100 234 R CA 0.815 56.899 56.100 -0.027 0.000 0.980 234 R CB -0.216 30.058 30.300 -0.044 0.000 0.875 234 R HN 0.227 nan 8.270 nan 0.000 0.445 235 I N 0.700 121.253 120.570 -0.028 0.000 2.315 235 I HA -0.259 3.911 4.170 0.000 0.000 0.248 235 I C 2.395 178.523 176.117 0.019 0.000 1.117 235 I CA 0.963 62.251 61.300 -0.020 0.000 1.404 235 I CB -0.135 37.865 38.000 -0.000 0.000 1.071 235 I HN 0.208 nan 8.210 nan 0.000 0.419 236 L N 0.684 121.907 121.223 0.001 0.000 2.056 236 L HA -0.207 4.133 4.340 0.000 0.000 0.207 236 L C 2.407 179.296 176.870 0.031 0.000 1.078 236 L CA 1.736 56.583 54.840 0.010 0.000 0.749 236 L CB -0.226 41.836 42.059 0.005 0.000 0.901 236 L HN 0.292 nan 8.230 nan 0.000 0.433 237 E N -0.312 119.900 120.200 0.019 0.000 2.150 237 E HA -0.188 4.162 4.350 0.000 0.000 0.193 237 E C 2.142 178.763 176.600 0.035 0.000 0.985 237 E CA 0.976 57.389 56.400 0.021 0.000 0.814 237 E CB -0.060 29.643 29.700 0.005 0.000 0.752 237 E HN 0.583 nan 8.360 nan 0.000 0.466 238 A N 1.629 124.464 122.820 0.025 0.000 1.877 238 A HA -0.207 4.114 4.320 0.000 0.000 0.216 238 A C 2.024 179.763 177.584 0.258 0.000 1.186 238 A CA 1.187 53.249 52.037 0.042 0.000 0.620 238 A CB -0.268 18.617 19.000 -0.191 0.000 0.822 238 A HN 0.058 nan 8.150 nan 0.000 0.443 239 E N -0.377 119.980 120.200 0.262 0.000 2.085 239 E HA -0.166 4.184 4.350 0.000 0.000 0.194 239 E C 1.948 178.601 176.600 0.089 0.000 0.994 239 E CA 0.951 57.461 56.400 0.184 0.000 0.801 239 E CB -0.410 29.337 29.700 0.078 0.000 0.743 239 E HN 0.418 nan 8.360 nan 0.000 0.453 240 L N 0.617 121.881 121.223 0.069 0.000 2.093 240 L HA -0.029 4.311 4.340 0.000 0.000 0.208 240 L C 2.295 179.197 176.870 0.053 0.000 1.085 240 L CA 1.468 56.336 54.840 0.047 0.000 0.755 240 L CB -1.210 40.872 42.059 0.038 0.000 0.904 240 L HN 0.011 nan 8.230 nan 0.000 0.435 241 A N -0.756 122.103 122.820 0.066 0.000 2.070 241 A HA -0.068 4.252 4.320 0.000 0.000 0.220 241 A C 1.467 179.094 177.584 0.072 0.000 1.159 241 A CA 1.449 53.523 52.037 0.062 0.000 0.656 241 A CB -0.581 18.454 19.000 0.058 0.000 0.800 241 A HN 0.309 nan 8.150 nan 0.000 0.453 242 V N -2.833 117.136 119.914 0.092 0.000 2.843 242 V HA 0.311 4.431 4.120 0.000 0.000 0.366 242 V C 0.257 176.377 176.094 0.042 0.000 1.283 242 V CA -0.611 61.738 62.300 0.083 0.000 1.303 242 V CB -0.690 31.211 31.823 0.130 0.000 1.418 242 V HN 0.422 nan 8.190 nan 0.000 0.598 243 E N 1.309 121.528 120.200 0.032 0.000 4.327 243 E HA 0.232 4.582 4.350 0.000 0.000 0.579 243 E C -1.075 175.536 176.600 0.018 0.000 0.402 243 E CA -0.332 56.078 56.400 0.016 0.000 3.827 243 E CB -0.818 28.893 29.700 0.019 0.000 2.359 243 E HN 0.428 nan 8.360 nan 0.000 0.316 244 P HA -0.347 nan 4.420 nan 0.000 0.298 244 P C -0.590 176.720 177.300 0.017 0.000 1.946 244 P CA 2.613 65.722 63.100 0.015 0.000 1.748 244 P CB -0.457 31.250 31.700 0.011 0.000 0.279 245 K N -3.801 116.609 120.400 0.016 0.000 3.239 245 K HA 0.404 4.724 4.320 0.000 0.000 0.266 245 K C 0.380 176.989 176.600 0.015 0.000 1.217 245 K CA 1.945 58.242 56.287 0.018 0.000 0.797 245 K CB -2.457 nan 32.500 nan 0.000 1.377 245 K HN 2.178 nan 8.250 nan 0.000 0.518 246 T N -2.747 111.815 114.554 0.012 0.000 0.541 246 T HA 0.619 4.969 4.350 0.000 0.000 0.774 246 T C 0.996 175.703 174.700 0.011 0.000 0.992 246 T CA 2.024 64.131 62.100 0.011 0.000 4.077 246 T CB -2.161 nan 68.868 nan 0.000 2.303 246 T HN 2.647 nan 8.240 nan 0.000 0.398 247 E N -1.141 119.065 120.200 0.009 0.000 4.609 247 E HA -0.069 4.281 4.350 0.000 0.000 0.178 247 E C 2.722 179.327 176.600 0.008 0.000 1.274 247 E CA 3.139 59.544 56.400 0.009 0.000 2.344 247 E CB -2.663 nan 29.700 nan 0.000 1.833 247 E HN 2.943 nan 8.360 nan 0.000 0.404 248 T N -1.382 113.177 114.554 0.009 0.000 3.139 248 T HA 0.392 4.742 4.350 0.000 0.000 0.267 248 T C 1.611 176.315 174.700 0.006 0.000 1.164 248 T CA 2.733 64.838 62.100 0.008 0.000 1.075 248 T CB -0.888 nan 68.868 nan 0.000 0.904 248 T HN 2.148 nan 8.240 nan 0.000 0.540 249 Y N -0.785 119.519 120.300 0.006 0.000 2.696 249 Y HA 0.682 5.232 4.550 0.000 0.000 0.378 249 Y C 1.049 176.954 175.900 0.009 0.000 1.012 249 Y CA -0.414 57.689 58.100 0.005 0.000 1.396 249 Y CB -0.575 nan 38.460 nan 0.000 1.415 249 Y HN 0.624 nan 8.280 nan 0.000 0.569 250 V N -2.148 117.772 119.914 0.009 0.000 3.605 250 V HA 0.232 4.352 4.120 0.000 0.000 0.262 250 V C 1.302 177.401 176.094 0.009 0.000 1.741 250 V CA 1.441 63.747 62.300 0.010 0.000 1.097 250 V CB -0.545 nan 31.823 nan 0.000 0.934 250 V HN 0.621 nan 8.190 nan 0.000 0.373 251 E N 0.989 121.193 120.200 0.006 0.000 2.114 251 E HA 0.181 4.531 4.350 0.000 0.000 0.199 251 E C 1.489 178.092 176.600 0.004 0.000 1.008 251 E CA 2.566 58.968 56.400 0.004 0.000 0.810 251 E CB -0.192 nan 29.700 nan 0.000 0.739 251 E HN 2.407 nan 8.360 nan 0.000 0.456 252 A N -1.937 120.887 122.820 0.007 0.000 3.292 252 A HA 0.592 4.912 4.320 0.000 0.000 0.231 252 A C 0.659 178.252 177.584 0.016 0.000 0.952 252 A CA 0.903 52.945 52.037 0.008 0.000 1.044 252 A CB -0.377 nan 19.000 nan 0.000 1.236 252 A HN 0.826 nan 8.150 nan 0.000 0.525 253 N N -1.641 117.071 118.700 0.021 0.000 2.082 253 N HA 0.484 5.224 4.740 0.000 0.000 0.228 253 N C 0.594 176.124 175.510 0.034 0.000 1.341 253 N CA 1.200 54.270 53.050 0.034 0.000 0.873 253 N CB 0.595 nan 38.487 nan 0.000 1.137 253 N HN 1.460 nan 8.380 nan 0.000 0.505 254 M N -1.200 118.414 119.600 0.024 0.000 3.311 254 M HA 0.617 5.097 4.480 0.000 0.000 0.513 254 M C 0.403 176.711 176.300 0.014 0.000 1.481 254 M CA 0.581 55.894 55.300 0.021 0.000 0.844 254 M CB 0.192 nan 32.600 nan 0.000 1.927 254 M HN 1.367 nan 8.290 nan 0.000 0.660 255 G N 0.120 108.927 108.800 0.012 0.000 2.287 255 G HA2 0.787 4.747 3.960 0.000 0.000 0.303 255 G HA3 0.787 4.747 3.960 0.000 0.000 0.303 255 G C -0.298 174.605 174.900 0.006 0.000 2.212 255 G CA 0.880 45.985 45.100 0.008 0.000 0.928 255 G HN 2.617 nan 8.290 nan 0.000 0.440 256 L N 0.019 121.245 121.223 0.004 0.000 8.224 256 L HA 0.625 4.965 4.340 0.000 0.000 0.054 256 L C 1.050 177.921 176.870 0.002 0.000 1.326 256 L CA 1.324 56.165 54.840 0.002 0.000 1.247 256 L CB -1.716 nan 42.059 nan 0.000 3.056 256 L HN 3.034 nan 8.230 nan 0.000 1.264 257 N N -2.906 115.794 118.700 0.000 0.000 5.228 257 N HA 0.646 5.386 4.740 0.000 0.000 0.281 257 N C -0.547 174.961 175.510 -0.003 0.000 0.968 257 N CA 1.069 54.118 53.050 -0.001 0.000 1.052 257 N CB -2.154 nan 38.487 nan 0.000 1.618 257 N HN 2.960 nan 8.380 nan 0.000 0.714 258 P HA 0.944 nan 4.420 nan 0.000 0.268 258 P C 1.114 178.411 177.300 -0.005 0.000 1.208 258 P CA 2.398 65.496 63.100 -0.005 0.000 0.777 258 P CB 0.038 nan 31.700 nan 0.000 0.875 259 S N -0.868 114.829 115.700 -0.005 0.000 4.146 259 S HA 0.387 4.857 4.470 0.000 0.000 0.626 259 S C 1.526 176.123 174.600 -0.005 0.000 1.882 259 S CA 1.704 59.901 58.200 -0.005 0.000 4.221 259 S CB -1.731 nan 63.200 nan 0.000 0.205 259 S HN 2.437 nan 8.310 nan 0.000 0.483 260 S N -0.884 114.812 115.700 -0.007 0.000 4.053 260 S HA 0.585 5.055 4.470 0.000 0.000 0.143 260 S C 0.050 174.644 174.600 -0.010 0.000 1.133 260 S CA 1.204 59.399 58.200 -0.008 0.000 0.852 260 S CB -2.266 nan 63.200 nan 0.000 0.703 260 S HN 2.488 nan 8.310 nan 0.000 0.812 261 P HA 0.739 nan 4.420 nan 0.000 0.271 261 P C -0.051 177.236 177.300 -0.021 0.000 1.220 261 P CA 0.839 63.929 63.100 -0.018 0.000 0.768 261 P CB -0.071 nan 31.700 nan 0.000 0.848 262 N N 0.675 119.364 118.700 -0.018 0.000 3.229 262 N HA 0.538 5.278 4.740 0.000 0.000 0.275 262 N C -0.077 175.419 175.510 -0.024 0.000 1.225 262 N CA 0.615 53.654 53.050 -0.018 0.000 1.119 262 N CB -0.116 nan 38.487 nan 0.000 1.392 262 N HN 1.097 nan 8.380 nan 0.000 0.520 263 D N 0.361 120.738 120.400 -0.038 0.000 2.145 263 D HA 0.370 5.010 4.640 0.000 0.000 0.157 263 D C -2.567 173.685 176.300 -0.080 0.000 1.106 263 D CA -0.275 53.693 54.000 -0.054 0.000 0.890 263 D CB 0.351 nan 40.800 nan 0.000 3.058 263 D HN 0.132 nan 8.370 nan 0.000 0.495 264 P HA -0.136 nan 4.420 nan 0.000 0.217 264 P C 1.920 179.138 177.300 -0.138 0.000 1.151 264 P CA 1.169 64.203 63.100 -0.109 0.000 0.849 264 P CB 0.386 32.006 31.700 -0.133 0.000 0.787 265 V N -0.972 118.831 119.914 -0.184 0.000 2.407 265 V HA -0.234 3.886 4.120 0.000 0.000 0.248 265 V C 2.287 178.235 176.094 -0.244 0.000 1.055 265 V CA 2.417 64.539 62.300 -0.296 0.000 1.049 265 V CB -1.738 29.761 31.823 -0.539 0.000 0.662 265 V HN 0.209 nan 8.190 nan 0.000 0.455 266 T N 0.643 115.095 114.554 -0.171 0.000 2.701 266 T HA -0.164 4.186 4.350 0.000 0.000 0.263 266 T C 1.759 176.404 174.700 -0.093 0.000 1.040 266 T CA 2.011 64.041 62.100 -0.116 0.000 1.147 266 T CB -0.427 68.396 68.868 -0.075 0.000 0.865 266 T HN 0.537 nan 8.240 nan 0.000 0.426 267 N N 0.904 119.553 118.700 -0.085 0.000 2.223 267 N HA 0.033 4.773 4.740 0.000 0.000 0.185 267 N C 1.691 177.149 175.510 -0.087 0.000 1.016 267 N CA 0.823 53.830 53.050 -0.071 0.000 0.863 267 N CB -0.315 38.136 38.487 -0.061 0.000 0.983 267 N HN 0.383 nan 8.380 nan 0.000 0.429 268 I N -0.433 120.067 120.570 -0.117 0.000 2.333 268 I HA -0.210 3.960 4.170 0.000 0.000 0.246 268 I C 1.624 177.671 176.117 -0.117 0.000 1.106 268 I CA 0.595 61.807 61.300 -0.146 0.000 1.411 268 I CB -0.160 37.734 38.000 -0.177 0.000 1.082 268 I HN 0.227 nan 8.210 nan 0.000 0.420 269 C N 0.461 119.695 119.300 -0.109 0.000 2.419 269 C HA -0.136 4.324 4.460 0.000 0.000 0.281 269 C C 2.791 177.751 174.990 -0.050 0.000 1.336 269 C CA 0.813 59.786 59.018 -0.076 0.000 1.770 269 C CB -1.068 26.620 27.740 -0.086 0.000 1.929 269 C HN 0.517 nan 8.230 nan 0.000 0.509 270 Q N 0.439 120.211 119.800 -0.046 0.000 2.123 270 Q HA -0.063 4.277 4.340 0.000 0.000 0.199 270 Q C 2.536 178.532 176.000 -0.008 0.000 0.966 270 Q CA 1.548 57.341 55.803 -0.017 0.000 0.845 270 Q CB -0.272 28.455 28.738 -0.018 0.000 0.907 270 Q HN 0.734 nan 8.270 nan 0.000 0.439 271 A N 1.317 124.118 122.820 -0.032 0.000 1.898 271 A HA -0.091 4.229 4.320 0.000 0.000 0.216 271 A C 2.320 179.896 177.584 -0.013 0.000 1.181 271 A CA 1.495 53.517 52.037 -0.026 0.000 0.620 271 A CB -0.777 18.184 19.000 -0.065 0.000 0.819 271 A HN 0.375 nan 8.150 nan 0.000 0.442 272 A N 0.173 122.977 122.820 -0.027 0.000 1.865 272 A HA -0.272 4.048 4.320 0.000 0.000 0.217 272 A C 1.847 179.387 177.584 -0.074 0.000 1.191 272 A CA 2.361 54.393 52.037 -0.009 0.000 0.623 272 A CB -0.989 18.030 19.000 0.032 0.000 0.826 272 A HN 0.556 nan 8.150 nan 0.000 0.444 273 D N -0.810 119.546 120.400 -0.073 0.000 2.133 273 D HA -0.218 4.422 4.640 0.000 0.000 0.195 273 D C 1.985 178.342 176.300 0.095 0.000 0.997 273 D CA 1.879 55.838 54.000 -0.069 0.000 0.840 273 D CB -0.092 40.728 40.800 0.032 0.000 0.947 273 D HN 0.538 nan 8.370 nan 0.000 0.452 274 K N -0.429 120.058 120.400 0.145 0.000 2.025 274 K HA -0.153 4.167 4.320 0.000 0.000 0.207 274 K C 1.908 178.651 176.600 0.238 0.000 1.049 274 K CA 0.999 57.436 56.287 0.251 0.000 0.933 274 K CB 0.053 32.627 32.500 0.123 0.000 0.714 274 K HN 0.098 nan 8.250 nan 0.000 0.438 275 Q N 0.574 120.426 119.800 0.086 0.000 2.437 275 Q HA -0.085 4.255 4.340 0.000 0.000 0.210 275 Q C 1.875 177.862 176.000 -0.021 0.000 0.972 275 Q CA 0.466 56.298 55.803 0.047 0.000 0.903 275 Q CB -0.009 28.739 28.738 0.017 0.000 0.967 275 Q HN 0.248 nan 8.270 nan 0.000 0.486 276 L N -0.689 120.429 121.223 -0.175 0.000 2.093 276 L HA -0.085 4.255 4.340 0.000 0.000 0.208 276 L C 1.745 178.472 176.870 -0.238 0.000 1.085 276 L CA 1.484 56.010 54.840 -0.523 0.000 0.755 276 L CB -0.708 40.515 42.059 -1.394 0.000 0.904 276 L HN 0.107 nan 8.230 nan 0.000 0.435 277 F N -0.670 119.396 119.950 0.193 0.000 2.113 277 F HA -0.193 4.335 4.527 0.001 0.000 0.297 277 F C 2.663 178.560 175.800 0.160 0.000 1.103 277 F CA 1.611 59.785 58.000 0.289 0.000 1.248 277 F CB -1.413 37.712 39.000 0.209 0.000 0.999 277 F HN 0.187 nan 8.300 nan 0.000 0.475 278 T N -1.065 113.657 114.554 0.280 0.000 2.915 278 T HA -0.176 4.174 4.350 0.000 0.000 0.269 278 T C 1.929 176.728 174.700 0.164 0.000 1.071 278 T CA 1.048 63.260 62.100 0.187 0.000 1.132 278 T CB -0.697 68.248 68.868 0.129 0.000 0.878 278 T HN 0.195 nan 8.240 nan 0.000 0.479 279 L N 1.270 122.562 121.223 0.114 0.000 2.083 279 L HA 0.072 4.412 4.340 0.000 0.000 0.209 279 L C 2.583 179.567 176.870 0.191 0.000 1.083 279 L CA 1.308 56.215 54.840 0.111 0.000 0.752 279 L CB -0.680 41.385 42.059 0.009 0.000 0.899 279 L HN 0.180 nan 8.230 nan 0.000 0.433 280 V N -0.087 119.926 119.914 0.165 0.000 2.295 280 V HA -0.311 3.809 4.120 0.000 0.000 0.246 280 V C 2.573 178.748 176.094 0.134 0.000 1.049 280 V CA 2.052 64.448 62.300 0.160 0.000 1.024 280 V CB -0.729 31.213 31.823 0.198 0.000 0.648 280 V HN 0.643 nan 8.190 nan 0.000 0.447 281 E N -0.901 119.392 120.200 0.156 0.000 2.110 281 E HA -0.304 4.046 4.350 0.000 0.000 0.193 281 E C 2.061 178.718 176.600 0.095 0.000 0.988 281 E CA 1.805 58.277 56.400 0.121 0.000 0.804 281 E CB -0.287 29.492 29.700 0.131 0.000 0.745 281 E HN 0.712 nan 8.360 nan 0.000 0.458 282 W N 1.238 122.510 121.300 -0.046 0.000 2.355 282 W HA -0.150 4.509 4.660 -0.000 0.000 0.309 282 W C 2.180 178.602 176.519 -0.162 0.000 1.206 282 W CA 2.392 59.684 57.345 -0.089 0.000 1.284 282 W CB -0.533 28.866 29.460 -0.101 0.000 1.145 282 W HN 0.154 nan 8.180 nan 0.000 0.502 283 A N 0.578 123.195 122.820 -0.338 0.000 1.972 283 A HA -0.197 4.124 4.320 0.000 0.000 0.219 283 A C 1.942 179.155 177.584 -0.618 0.000 1.169 283 A CA 1.873 53.342 52.037 -0.947 0.000 0.635 283 A CB -0.714 17.619 19.000 -1.112 0.000 0.810 283 A HN 0.411 nan 8.150 nan 0.000 0.446 284 K N -0.703 119.579 120.400 -0.196 0.000 2.211 284 K HA -0.068 4.252 4.320 0.000 0.000 0.203 284 K C 1.821 178.379 176.600 -0.070 0.000 1.050 284 K CA 1.148 57.453 56.287 0.031 0.000 0.945 284 K CB -0.091 32.453 32.500 0.073 0.000 0.732 284 K HN 0.395 nan 8.250 nan 0.000 0.451 285 R N 0.238 120.608 120.500 -0.216 0.000 2.310 285 R HA 0.123 4.463 4.340 0.000 0.000 0.202 285 R C 0.088 176.212 176.300 -0.295 0.000 0.933 285 R CA 0.019 55.991 56.100 -0.213 0.000 1.054 285 R CB 0.320 30.508 30.300 -0.187 0.000 0.985 285 R HN 0.009 nan 8.270 nan 0.000 0.489 286 I N 3.761 124.076 120.570 -0.425 0.000 2.396 286 I HA 0.132 4.302 4.170 0.000 0.000 0.289 286 I C -2.047 174.019 176.117 -0.086 0.000 1.056 286 I CA -3.313 57.768 61.300 -0.366 0.000 1.365 286 I CB 0.713 38.331 38.000 -0.638 0.000 1.407 286 I HN -0.219 nan 8.210 nan 0.000 0.509 287 P HA -0.045 nan 4.420 nan 0.000 0.261 287 P C 0.187 177.488 177.300 0.001 0.000 1.183 287 P CA 0.727 63.747 63.100 -0.134 0.000 0.761 287 P CB 0.176 31.785 31.700 -0.151 0.000 0.785 288 H N -0.007 119.121 119.070 0.097 0.000 4.123 288 H HA -0.219 4.337 4.556 0.000 0.000 0.146 288 H C 1.069 176.499 175.328 0.170 0.000 0.800 288 H CA 1.313 57.410 56.048 0.081 0.000 1.256 288 H CB -2.125 27.630 29.762 -0.011 0.000 0.848 288 H HN 0.438 nan 8.280 nan 0.000 0.462 289 F N 2.150 122.238 119.950 0.229 0.000 2.069 289 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 289 F C 2.382 178.246 175.800 0.107 0.000 1.113 289 F CA 2.265 60.396 58.000 0.219 0.000 1.214 289 F CB -0.304 38.716 39.000 0.033 0.000 0.978 289 F HN 0.057 nan 8.300 nan 0.000 0.474 290 S N -0.160 115.584 115.700 0.075 0.000 2.500 290 S HA -0.152 4.318 4.470 0.000 0.000 0.239 290 S C 1.579 176.139 174.600 -0.067 0.000 0.989 290 S CA 1.137 59.313 58.200 -0.039 0.000 0.951 290 S CB -0.498 62.733 63.200 0.053 0.000 0.759 290 S HN 0.542 nan 8.310 nan 0.000 0.523 291 E N 0.321 120.506 120.200 -0.025 0.000 2.442 291 E HA 0.118 4.468 4.350 0.000 0.000 0.195 291 E C 0.021 176.592 176.600 -0.047 0.000 1.030 291 E CA 0.020 56.415 56.400 -0.009 0.000 0.869 291 E CB 0.073 29.811 29.700 0.064 0.000 0.857 291 E HN 0.436 nan 8.360 nan 0.000 0.505 292 L N 1.794 122.953 121.223 -0.107 0.000 2.453 292 L HA 0.195 4.535 4.340 0.000 0.000 0.261 292 L C -2.085 174.708 176.870 -0.128 0.000 1.179 292 L CA -2.095 52.673 54.840 -0.120 0.000 0.813 292 L CB -0.078 41.880 42.059 -0.167 0.000 1.110 292 L HN -0.247 nan 8.230 nan 0.000 0.466 293 P HA -0.052 nan 4.420 nan 0.000 0.268 293 P C 0.624 177.871 177.300 -0.088 0.000 1.208 293 P CA 0.006 63.066 63.100 -0.067 0.000 0.777 293 P CB 0.579 32.255 31.700 -0.041 0.000 0.875 294 L N 2.029 123.214 121.223 -0.063 0.000 2.079 294 L HA -0.217 4.123 4.340 0.000 0.000 0.210 294 L C 1.368 178.218 176.870 -0.033 0.000 1.081 294 L CA 1.914 56.721 54.840 -0.054 0.000 0.752 294 L CB -0.318 41.726 42.059 -0.025 0.000 0.896 294 L HN 0.318 nan 8.230 nan 0.000 0.433 295 D N -0.272 120.118 120.400 -0.017 0.000 2.219 295 D HA -0.165 4.475 4.640 0.000 0.000 0.205 295 D C 1.688 177.994 176.300 0.010 0.000 0.970 295 D CA 1.020 55.023 54.000 0.005 0.000 0.851 295 D CB -0.121 40.685 40.800 0.009 0.000 0.943 295 D HN 0.427 nan 8.370 nan 0.000 0.488 296 D N 0.718 121.108 120.400 -0.016 0.000 2.144 296 D HA -0.096 4.544 4.640 0.000 0.000 0.200 296 D C 2.107 178.406 176.300 -0.002 0.000 0.978 296 D CA 0.671 54.669 54.000 -0.005 0.000 0.833 296 D CB -0.085 40.699 40.800 -0.027 0.000 0.961 296 D HN 0.316 nan 8.370 nan 0.000 0.470 297 Q N 0.116 119.858 119.800 -0.098 0.000 2.084 297 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 297 Q C 2.378 178.484 176.000 0.177 0.000 0.978 297 Q CA 0.830 56.562 55.803 -0.117 0.000 0.844 297 Q CB 0.018 28.543 28.738 -0.354 0.000 0.898 297 Q HN 0.133 nan 8.270 nan 0.000 0.426 298 V N 1.268 121.251 119.914 0.115 0.000 2.255 298 V HA -0.306 3.814 4.120 0.000 0.000 0.247 298 V C 2.190 178.377 176.094 0.156 0.000 1.051 298 V CA 1.845 64.229 62.300 0.140 0.000 1.018 298 V CB -0.566 31.312 31.823 0.091 0.000 0.641 298 V HN 0.357 nan 8.190 nan 0.000 0.445 299 I N -0.486 120.159 120.570 0.125 0.000 2.118 299 I HA -0.325 3.845 4.170 0.000 0.000 0.241 299 I C 2.415 178.631 176.117 0.164 0.000 1.070 299 I CA 1.805 63.182 61.300 0.128 0.000 1.327 299 I CB -0.443 37.616 38.000 0.098 0.000 1.034 299 I HN 0.265 nan 8.210 nan 0.000 0.405 300 L N 0.041 121.382 121.223 0.197 0.000 2.042 300 L HA -0.257 4.083 4.340 0.000 0.000 0.210 300 L C 2.547 179.550 176.870 0.222 0.000 1.076 300 L CA 1.515 56.494 54.840 0.232 0.000 0.749 300 L CB -0.517 41.754 42.059 0.353 0.000 0.893 300 L HN 0.335 nan 8.230 nan 0.000 0.432 301 L N -0.980 120.398 121.223 0.258 0.000 2.109 301 L HA -0.133 4.207 4.340 0.000 0.000 0.207 301 L C 2.814 179.848 176.870 0.272 0.000 1.086 301 L CA 0.932 55.910 54.840 0.230 0.000 0.760 301 L CB -0.397 41.801 42.059 0.232 0.000 0.910 301 L HN 0.199 nan 8.230 nan 0.000 0.437 302 R N -0.039 120.613 120.500 0.252 0.000 2.120 302 R HA -0.100 4.240 4.340 0.000 0.000 0.234 302 R C 2.279 178.793 176.300 0.355 0.000 1.123 302 R CA 1.281 57.567 56.100 0.310 0.000 0.975 302 R CB -0.337 30.090 30.300 0.211 0.000 0.866 302 R HN 0.322 nan 8.270 nan 0.000 0.446 303 A N 0.129 123.080 122.820 0.219 0.000 2.016 303 A HA 0.038 4.358 4.320 0.000 0.000 0.217 303 A C 1.997 179.610 177.584 0.048 0.000 1.162 303 A CA 1.395 53.512 52.037 0.133 0.000 0.662 303 A CB -0.085 18.980 19.000 0.109 0.000 0.812 303 A HN 0.427 nan 8.150 nan 0.000 0.450 304 G N -1.409 107.431 108.800 0.066 0.000 3.062 304 G HA2 0.089 4.049 3.960 0.000 0.000 0.228 304 G HA3 0.089 4.049 3.960 0.000 0.000 0.228 304 G C 1.241 176.083 174.900 -0.097 0.000 1.094 304 G CA 0.474 45.551 45.100 -0.038 0.000 0.782 304 G HN 0.703 nan 8.290 nan 0.000 0.541 305 W N 3.350 124.617 121.300 -0.056 0.000 2.304 305 W HA -0.312 4.348 4.660 -0.000 0.000 0.315 305 W C 1.513 177.962 176.519 -0.117 0.000 1.233 305 W CA 1.438 58.719 57.345 -0.107 0.000 1.261 305 W CB -1.046 28.333 29.460 -0.135 0.000 1.150 305 W HN 0.419 nan 8.180 nan 0.000 0.494 306 N N 0.747 118.654 118.700 -1.322 0.000 2.120 306 N HA -0.229 4.511 4.740 0.000 0.000 0.188 306 N C 1.607 176.827 175.510 -0.483 0.000 1.024 306 N CA 1.987 54.369 53.050 -1.113 0.000 0.852 306 N CB -0.986 36.626 38.487 -1.458 0.000 1.003 306 N HN 0.346 nan 8.380 nan 0.000 0.424 307 E N 0.542 120.499 120.200 -0.405 0.000 2.072 307 E HA -0.063 4.287 4.350 0.000 0.000 0.191 307 E C 2.018 178.461 176.600 -0.262 0.000 0.985 307 E CA 0.841 57.074 56.400 -0.278 0.000 0.801 307 E CB -0.131 29.439 29.700 -0.216 0.000 0.750 307 E HN 0.394 nan 8.360 nan 0.000 0.452 308 L N 0.353 121.429 121.223 -0.246 0.000 2.042 308 L HA -0.224 4.116 4.340 0.000 0.000 0.210 308 L C 2.315 179.014 176.870 -0.284 0.000 1.076 308 L CA 0.667 55.336 54.840 -0.285 0.000 0.749 308 L CB -0.332 41.570 42.059 -0.262 0.000 0.893 308 L HN 0.165 nan 8.230 nan 0.000 0.432 309 L N -0.492 120.630 121.223 -0.169 0.000 2.072 309 L HA -0.138 4.203 4.340 0.000 0.000 0.205 309 L C 2.316 179.133 176.870 -0.088 0.000 1.079 309 L CA 1.642 56.444 54.840 -0.062 0.000 0.752 309 L CB -0.470 41.651 42.059 0.102 0.000 0.906 309 L HN 0.112 nan 8.230 nan 0.000 0.436 310 I N -0.906 119.536 120.570 -0.213 0.000 2.226 310 I HA -0.296 3.874 4.170 0.000 0.000 0.245 310 I C 2.548 178.154 176.117 -0.853 0.000 1.100 310 I CA 1.139 62.083 61.300 -0.594 0.000 1.374 310 I CB -0.513 37.269 38.000 -0.363 0.000 1.057 310 I HN 0.213 nan 8.210 nan 0.000 0.413 311 A N 0.089 122.617 122.820 -0.486 0.000 1.933 311 A HA -0.192 4.129 4.320 0.000 0.000 0.218 311 A C 2.488 179.853 177.584 -0.365 0.000 1.175 311 A CA 2.192 53.992 52.037 -0.396 0.000 0.628 311 A CB -0.654 18.167 19.000 -0.299 0.000 0.814 311 A HN 0.386 nan 8.150 nan 0.000 0.444 312 S N -0.253 115.242 115.700 -0.341 0.000 2.345 312 S HA -0.117 4.353 4.470 0.000 0.000 0.220 312 S C 1.691 176.221 174.600 -0.118 0.000 1.031 312 S CA 1.649 59.712 58.200 -0.228 0.000 0.996 312 S CB -0.637 62.441 63.200 -0.203 0.000 0.882 312 S HN 0.868 nan 8.310 nan 0.000 0.445 313 F N 2.176 122.061 119.950 -0.108 0.000 2.293 313 F HA 0.123 4.650 4.527 -0.000 0.000 0.300 313 F C 2.079 177.819 175.800 -0.100 0.000 1.086 313 F CA 0.747 58.690 58.000 -0.096 0.000 1.375 313 F CB -1.124 37.815 39.000 -0.102 0.000 1.045 313 F HN 0.008 nan 8.300 nan 0.000 0.516 314 S N -0.001 115.330 115.700 -0.615 0.000 2.356 314 S HA -0.231 4.239 4.470 0.000 0.000 0.223 314 S C 2.044 176.548 174.600 -0.160 0.000 1.032 314 S CA 1.349 59.316 58.200 -0.388 0.000 1.005 314 S CB -0.866 62.023 63.200 -0.518 0.000 0.867 314 S HN 0.643 nan 8.310 nan 0.000 0.449 315 H N 1.577 120.518 119.070 -0.215 0.000 2.389 315 H HA 0.090 4.646 4.556 0.000 0.000 0.299 315 H C 2.393 177.667 175.328 -0.090 0.000 1.081 315 H CA 1.380 57.345 56.048 -0.138 0.000 1.345 315 H CB -0.141 29.538 29.762 -0.137 0.000 1.393 315 H HN 0.248 nan 8.280 nan 0.000 0.520 316 R N 0.231 120.779 120.500 0.081 0.000 2.120 316 R HA -0.053 4.287 4.340 0.000 0.000 0.234 316 R C 1.726 178.006 176.300 -0.034 0.000 1.123 316 R CA 1.239 57.369 56.100 0.051 0.000 0.975 316 R CB 0.025 30.359 30.300 0.057 0.000 0.866 316 R HN 0.125 nan 8.270 nan 0.000 0.446 317 S N 0.585 116.262 115.700 -0.039 0.000 2.720 317 S HA 0.069 4.540 4.470 0.000 0.000 0.222 317 S C 1.397 175.932 174.600 -0.109 0.000 0.958 317 S CA 0.136 58.293 58.200 -0.072 0.000 0.943 317 S CB -0.065 63.119 63.200 -0.028 0.000 0.779 317 S HN 0.312 nan 8.310 nan 0.000 0.526 318 I N 1.162 121.642 120.570 -0.150 0.000 2.546 318 I HA -0.109 4.062 4.170 0.000 0.000 0.255 318 I C 2.415 178.465 176.117 -0.112 0.000 1.163 318 I CA 0.667 61.870 61.300 -0.162 0.000 1.457 318 I CB -0.263 37.580 38.000 -0.262 0.000 1.092 318 I HN 0.304 nan 8.210 nan 0.000 0.434 319 A N 0.116 122.874 122.820 -0.102 0.000 2.209 319 A HA 0.077 4.397 4.320 0.000 0.000 0.212 319 A C 0.950 178.490 177.584 -0.074 0.000 1.158 319 A CA 0.656 52.648 52.037 -0.075 0.000 0.742 319 A CB -0.177 18.784 19.000 -0.065 0.000 0.790 319 A HN 0.216 nan 8.150 nan 0.000 0.472 320 V N 0.134 119.993 119.914 -0.092 0.000 3.001 320 V HA 0.499 4.619 4.120 0.000 0.000 0.314 320 V C -0.773 175.311 176.094 -0.016 0.000 1.099 320 V CA -1.113 61.138 62.300 -0.080 0.000 0.989 320 V CB 2.132 33.812 31.823 -0.239 0.000 1.040 320 V HN 0.533 nan 8.190 nan 0.000 0.434 321 K N 2.315 122.746 120.400 0.052 0.000 2.110 321 K HA 0.431 4.751 4.320 0.000 0.000 0.263 321 K C -0.419 176.261 176.600 0.134 0.000 0.975 321 K CA -0.523 55.809 56.287 0.075 0.000 0.895 321 K CB 0.984 33.530 32.500 0.077 0.000 1.060 321 K HN 0.637 nan 8.250 nan 0.000 0.448 322 D N 1.310 121.778 120.400 0.113 0.000 3.025 322 D HA -0.181 4.459 4.640 0.000 0.000 0.201 322 D C 0.015 176.463 176.300 0.247 0.000 1.267 322 D CA 1.965 56.059 54.000 0.156 0.000 0.736 322 D CB -0.763 40.126 40.800 0.147 0.000 0.883 322 D HN 0.912 nan 8.370 nan 0.000 0.388 323 G N -0.507 108.433 108.800 0.232 0.000 2.328 323 G HA2 0.466 4.426 3.960 0.000 0.000 0.295 323 G HA3 0.466 4.426 3.960 0.000 0.000 0.295 323 G C -1.251 173.727 174.900 0.130 0.000 1.413 323 G CA -0.939 44.356 45.100 0.325 0.000 0.817 323 G HN 0.193 nan 8.290 nan 0.000 0.546 324 I N 0.138 120.798 120.570 0.149 0.000 2.608 324 I HA 0.461 4.631 4.170 0.000 0.000 0.295 324 I C -0.465 175.614 176.117 -0.064 0.000 1.049 324 I CA -0.895 60.393 61.300 -0.019 0.000 1.063 324 I CB 2.268 40.188 38.000 -0.134 0.000 1.248 324 I HN 0.239 nan 8.210 nan 0.000 0.424 325 L N 6.606 127.767 121.223 -0.105 0.000 2.276 325 L HA 0.497 4.837 4.340 0.000 0.000 0.286 325 L C -0.296 176.534 176.870 -0.066 0.000 1.024 325 L CA -0.557 54.212 54.840 -0.119 0.000 0.826 325 L CB 0.821 42.796 42.059 -0.141 0.000 1.211 325 L HN 0.370 nan 8.230 nan 0.000 0.422 326 L N 1.962 123.138 121.223 -0.080 0.000 2.456 326 L HA 0.351 4.691 4.340 0.000 0.000 0.257 326 L C 1.564 178.414 176.870 -0.033 0.000 1.162 326 L CA -0.284 54.506 54.840 -0.083 0.000 0.808 326 L CB 0.781 42.781 42.059 -0.098 0.000 1.136 326 L HN 0.710 nan 8.230 nan 0.000 0.466 327 A N 0.120 122.929 122.820 -0.018 0.000 2.067 327 A HA -0.114 4.206 4.320 0.000 0.000 0.219 327 A C 1.882 179.466 177.584 -0.001 0.000 1.158 327 A CA 1.633 53.671 52.037 0.001 0.000 0.661 327 A CB -0.897 18.111 19.000 0.013 0.000 0.801 327 A HN 0.897 nan 8.150 nan 0.000 0.452 328 T N -3.855 110.694 114.554 -0.009 0.000 3.215 328 T HA 0.364 4.714 4.350 0.000 0.000 0.254 328 T C 1.366 176.063 174.700 -0.005 0.000 1.149 328 T CA 0.967 63.064 62.100 -0.006 0.000 1.042 328 T CB -0.325 68.537 68.868 -0.011 0.000 0.966 328 T HN 1.603 nan 8.240 nan 0.000 0.534 329 G N 0.857 109.653 108.800 -0.007 0.000 2.148 329 G HA2 -0.239 3.722 3.960 0.000 0.000 0.254 329 G HA3 -0.239 3.722 3.960 0.000 0.000 0.254 329 G C -0.115 174.788 174.900 0.005 0.000 0.981 329 G CA 0.239 45.337 45.100 -0.003 0.000 0.670 329 G HN 0.682 nan 8.290 nan 0.000 0.528 330 L N 0.511 121.734 121.223 -0.000 0.000 2.334 330 L HA 0.607 4.948 4.340 0.000 0.000 0.277 330 L C 0.498 177.389 176.870 0.036 0.000 1.075 330 L CA -1.011 53.838 54.840 0.015 0.000 0.804 330 L CB 1.079 43.135 42.059 -0.005 0.000 1.174 330 L HN 0.347 nan 8.230 nan 0.000 0.438 331 H N 3.941 122.957 119.070 -0.089 0.000 2.541 331 H HA 0.412 4.968 4.556 0.000 0.000 0.316 331 H C -1.280 173.887 175.328 -0.269 0.000 1.043 331 H CA -0.948 54.993 56.048 -0.179 0.000 1.232 331 H CB 1.417 31.061 29.762 -0.196 0.000 1.406 331 H HN 0.344 nan 8.280 nan 0.000 0.469 332 V N 6.971 126.921 119.914 0.059 0.000 2.333 332 V HA 0.096 4.216 4.120 0.000 0.000 0.274 332 V C 0.268 176.320 176.094 -0.070 0.000 1.028 332 V CA -0.680 61.594 62.300 -0.043 0.000 0.851 332 V CB 0.628 32.487 31.823 0.061 0.000 1.000 332 V HN 0.832 nan 8.190 nan 0.000 0.456 333 H N 3.520 122.538 119.070 -0.087 0.000 2.551 333 H HA 0.234 4.790 4.556 0.000 0.000 0.358 333 H C 1.116 176.322 175.328 -0.203 0.000 1.151 333 H CA -0.358 55.627 56.048 -0.104 0.000 1.374 333 H CB 1.432 31.079 29.762 -0.192 0.000 1.473 333 H HN 0.526 nan 8.280 nan 0.000 0.574 334 R N 1.804 122.324 120.500 0.033 0.000 2.115 334 R HA -0.203 4.137 4.340 0.000 0.000 0.239 334 R C 1.430 177.564 176.300 -0.277 0.000 1.133 334 R CA 2.014 58.023 56.100 -0.152 0.000 0.935 334 R CB -0.291 30.055 30.300 0.077 0.000 0.853 334 R HN 0.596 nan 8.270 nan 0.000 0.433 335 N N 0.022 118.692 118.700 -0.050 0.000 2.149 335 N HA -0.135 4.605 4.740 0.000 0.000 0.188 335 N C 1.784 177.253 175.510 -0.069 0.000 1.019 335 N CA 1.738 54.793 53.050 0.008 0.000 0.857 335 N CB -0.381 38.114 38.487 0.014 0.000 0.997 335 N HN 0.246 nan 8.380 nan 0.000 0.426 336 S N 1.034 116.655 115.700 -0.131 0.000 2.356 336 S HA -0.084 4.386 4.470 0.000 0.000 0.223 336 S C 2.167 176.634 174.600 -0.222 0.000 1.032 336 S CA 1.213 59.328 58.200 -0.141 0.000 1.005 336 S CB -0.362 62.763 63.200 -0.125 0.000 0.867 336 S HN 0.529 nan 8.310 nan 0.000 0.449 337 A N 1.048 123.589 122.820 -0.464 0.000 1.902 337 A HA -0.174 4.146 4.320 0.000 0.000 0.217 337 A C 1.775 179.183 177.584 -0.294 0.000 1.181 337 A CA 1.740 53.433 52.037 -0.574 0.000 0.623 337 A CB -0.964 17.173 19.000 -1.439 0.000 0.818 337 A HN 0.650 nan 8.150 nan 0.000 0.443 338 H N -0.891 118.040 119.070 -0.231 0.000 2.353 338 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 338 H C 2.582 177.871 175.328 -0.066 0.000 1.090 338 H CA 1.341 57.327 56.048 -0.103 0.000 1.327 338 H CB 0.168 29.886 29.762 -0.074 0.000 1.383 338 H HN 0.507 nan 8.280 nan 0.000 0.508 339 S N 0.127 115.858 115.700 0.052 0.000 2.368 339 S HA -0.133 4.337 4.470 0.000 0.000 0.224 339 S C 2.312 176.922 174.600 0.015 0.000 1.029 339 S CA 0.752 58.964 58.200 0.020 0.000 0.988 339 S CB -0.217 62.979 63.200 -0.007 0.000 0.838 339 S HN 0.538 nan 8.310 nan 0.000 0.462 340 A N 0.369 123.181 122.820 -0.012 0.000 2.178 340 A HA 0.325 4.645 4.320 0.000 0.000 0.218 340 A C 1.817 179.441 177.584 0.066 0.000 1.157 340 A CA 1.345 53.385 52.037 0.006 0.000 0.689 340 A CB -0.948 18.026 19.000 -0.043 0.000 0.787 340 A HN 0.977 nan 8.150 nan 0.000 0.465 341 G N -2.227 106.616 108.800 0.072 0.000 2.175 341 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 341 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 341 G C 0.793 175.782 174.900 0.149 0.000 0.982 341 G CA 0.708 45.878 45.100 0.115 0.000 0.641 341 G HN 1.629 nan 8.290 nan 0.000 0.527 342 V N -0.683 119.292 119.914 0.102 0.000 3.249 342 V HA 0.696 4.816 4.120 0.000 0.000 0.338 342 V C 1.420 177.540 176.094 0.043 0.000 1.363 342 V CA 0.477 62.827 62.300 0.084 0.000 1.205 342 V CB -0.273 31.577 31.823 0.045 0.000 1.164 342 V HN 0.987 nan 8.190 nan 0.000 0.458 343 G N -0.638 108.204 108.800 0.070 0.000 2.583 343 G HA2 0.442 4.402 3.960 0.000 0.000 0.275 343 G HA3 0.442 4.402 3.960 0.000 0.000 0.275 343 G C 1.053 176.045 174.900 0.154 0.000 1.342 343 G CA 0.612 45.745 45.100 0.056 0.000 1.030 343 G HN 1.534 nan 8.290 nan 0.000 0.520 344 A N -1.109 121.829 122.820 0.196 0.000 1.344 344 A HA -0.257 4.063 4.320 0.000 0.000 0.222 344 A C 2.089 179.734 177.584 0.102 0.000 0.391 344 A CA 1.928 54.057 52.037 0.153 0.000 1.096 344 A CB -1.645 17.437 19.000 0.136 0.000 1.468 344 A HN 1.212 nan 8.150 nan 0.000 0.722 345 I N -0.985 119.632 120.570 0.078 0.000 2.439 345 I HA -0.021 4.149 4.170 0.000 0.000 0.251 345 I C 2.059 178.204 176.117 0.046 0.000 1.139 345 I CA 2.138 63.452 61.300 0.022 0.000 1.438 345 I CB -0.864 37.070 38.000 -0.109 0.000 1.085 345 I HN 0.582 nan 8.210 nan 0.000 0.427 346 F N 1.638 121.536 119.950 -0.086 0.000 2.163 346 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 346 F C 2.196 177.955 175.800 -0.070 0.000 1.094 346 F CA 1.565 59.509 58.000 -0.092 0.000 1.290 346 F CB -0.127 38.776 39.000 -0.162 0.000 1.017 346 F HN 0.092 nan 8.300 nan 0.000 0.483 347 D N -0.110 120.381 120.400 0.152 0.000 2.178 347 D HA -0.116 4.524 4.640 0.000 0.000 0.202 347 D C 2.369 178.681 176.300 0.020 0.000 0.974 347 D CA 0.922 54.978 54.000 0.093 0.000 0.841 347 D CB -0.257 40.626 40.800 0.137 0.000 0.953 347 D HN 0.308 nan 8.370 nan 0.000 0.478 348 R N 0.281 120.787 120.500 0.011 0.000 2.075 348 R HA -0.060 4.281 4.340 0.000 0.000 0.232 348 R C 2.376 178.639 176.300 -0.061 0.000 1.126 348 R CA 0.575 56.665 56.100 -0.016 0.000 0.963 348 R CB -0.369 29.925 30.300 -0.009 0.000 0.858 348 R HN 0.077 nan 8.270 nan 0.000 0.435 349 V N 1.691 121.547 119.914 -0.097 0.000 2.287 349 V HA -0.258 3.862 4.120 0.000 0.000 0.248 349 V C 2.336 178.335 176.094 -0.158 0.000 1.053 349 V CA 1.749 63.963 62.300 -0.144 0.000 1.027 349 V CB -0.399 31.318 31.823 -0.177 0.000 0.646 349 V HN 0.293 nan 8.190 nan 0.000 0.447 350 L N 0.199 121.320 121.223 -0.171 0.000 2.093 350 L HA -0.152 4.188 4.340 0.000 0.000 0.208 350 L C 2.690 179.516 176.870 -0.073 0.000 1.085 350 L CA 2.094 56.858 54.840 -0.126 0.000 0.755 350 L CB -0.885 41.121 42.059 -0.089 0.000 0.904 350 L HN 0.615 nan 8.230 nan 0.000 0.435 351 T N -4.146 110.377 114.554 -0.052 0.000 2.939 351 T HA -0.045 4.305 4.350 0.000 0.000 0.254 351 T C 1.628 176.299 174.700 -0.048 0.000 1.041 351 T CA 0.472 62.551 62.100 -0.036 0.000 1.142 351 T CB -0.115 68.746 68.868 -0.011 0.000 0.874 351 T HN 0.252 nan 8.240 nan 0.000 0.452 352 E N 0.548 120.714 120.200 -0.057 0.000 2.299 352 E HA 0.238 4.588 4.350 0.000 0.000 0.193 352 E C 1.804 178.353 176.600 -0.085 0.000 0.998 352 E CA 0.444 56.806 56.400 -0.063 0.000 0.851 352 E CB 0.074 29.739 29.700 -0.058 0.000 0.795 352 E HN 0.478 nan 8.360 nan 0.000 0.492 353 L N -0.979 120.180 121.223 -0.108 0.000 2.670 353 L HA 0.040 4.380 4.340 0.000 0.000 0.177 353 L C 2.159 178.949 176.870 -0.134 0.000 1.181 353 L CA 0.103 54.861 54.840 -0.136 0.000 0.856 353 L CB -0.275 41.670 42.059 -0.191 0.000 1.205 353 L HN -0.067 nan 8.230 nan 0.000 0.506 354 V N 0.599 120.428 119.914 -0.141 0.000 2.255 354 V HA -0.280 3.840 4.120 0.000 0.000 0.247 354 V C 2.704 178.732 176.094 -0.110 0.000 1.051 354 V CA 2.399 64.619 62.300 -0.133 0.000 1.018 354 V CB -0.817 30.932 31.823 -0.122 0.000 0.641 354 V HN 0.593 nan 8.190 nan 0.000 0.445 355 S N -0.329 115.320 115.700 -0.085 0.000 2.383 355 S HA -0.164 4.306 4.470 0.000 0.000 0.227 355 S C 1.912 176.471 174.600 -0.068 0.000 1.026 355 S CA 0.828 58.987 58.200 -0.067 0.000 0.981 355 S CB -0.359 62.813 63.200 -0.046 0.000 0.818 355 S HN 0.460 nan 8.310 nan 0.000 0.472 356 K N 1.514 121.871 120.400 -0.072 0.000 2.097 356 K HA 0.130 4.450 4.320 0.000 0.000 0.206 356 K C 2.128 178.684 176.600 -0.073 0.000 1.049 356 K CA 1.219 57.466 56.287 -0.067 0.000 0.933 356 K CB -0.605 31.854 32.500 -0.067 0.000 0.717 356 K HN 0.487 nan 8.250 nan 0.000 0.442 357 M N 0.026 119.574 119.600 -0.088 0.000 2.175 357 M HA -0.112 4.368 4.480 0.000 0.000 0.264 357 M C 2.418 178.651 176.300 -0.111 0.000 1.063 357 M CA 1.373 56.618 55.300 -0.091 0.000 1.119 357 M CB -0.232 32.299 32.600 -0.116 0.000 1.377 357 M HN 0.077 nan 8.290 nan 0.000 0.415 358 R N 0.727 121.156 120.500 -0.118 0.000 2.062 358 R HA -0.160 4.180 4.340 0.000 0.000 0.231 358 R C 1.557 177.815 176.300 -0.071 0.000 1.136 358 R CA 1.957 57.993 56.100 -0.105 0.000 0.948 358 R CB -0.219 30.025 30.300 -0.092 0.000 0.845 358 R HN 0.274 nan 8.270 nan 0.000 0.430 359 D N 0.990 121.354 120.400 -0.061 0.000 2.133 359 D HA -0.227 4.414 4.640 0.000 0.000 0.195 359 D C 1.859 178.129 176.300 -0.049 0.000 0.997 359 D CA 2.071 56.043 54.000 -0.047 0.000 0.840 359 D CB -0.228 40.547 40.800 -0.042 0.000 0.947 359 D HN 0.514 nan 8.370 nan 0.000 0.452 360 M N -0.948 118.616 119.600 -0.061 0.000 2.495 360 M HA 0.155 4.635 4.480 0.000 0.000 0.237 360 M C -0.348 175.903 176.300 -0.081 0.000 1.131 360 M CA 0.292 55.547 55.300 -0.075 0.000 1.032 360 M CB 0.088 32.638 32.600 -0.084 0.000 1.513 360 M HN -0.249 nan 8.290 nan 0.000 0.488 361 Q N 2.856 122.620 119.800 -0.060 0.000 2.447 361 Q HA -0.142 4.198 4.340 0.000 0.000 0.348 361 Q C -0.405 175.590 176.000 -0.009 0.000 1.421 361 Q CA 0.803 56.584 55.803 -0.037 0.000 0.978 361 Q CB -1.588 27.146 28.738 -0.007 0.000 1.191 361 Q HN 0.860 nan 8.270 nan 0.000 0.371 362 M N -0.382 119.223 119.600 0.008 0.000 2.219 362 M HA 0.328 4.808 4.480 0.000 0.000 0.353 362 M C 0.227 176.665 176.300 0.231 0.000 1.304 362 M CA -0.168 55.180 55.300 0.080 0.000 1.115 362 M CB 0.526 33.178 32.600 0.086 0.000 1.664 362 M HN 0.183 nan 8.290 nan 0.000 0.459 363 D N 3.035 123.568 120.400 0.221 0.000 2.433 363 D HA 0.220 4.860 4.640 0.000 0.000 0.255 363 D C 0.264 176.629 176.300 0.109 0.000 1.226 363 D CA -0.545 53.597 54.000 0.237 0.000 1.015 363 D CB 0.704 41.671 40.800 0.279 0.000 1.091 363 D HN 0.680 nan 8.370 nan 0.000 0.527 364 K N -1.033 119.388 120.400 0.035 0.000 2.211 364 K HA -0.077 4.243 4.320 0.000 0.000 0.203 364 K C 1.819 178.353 176.600 -0.110 0.000 1.050 364 K CA 1.174 57.387 56.287 -0.124 0.000 0.945 364 K CB -0.233 32.231 32.500 -0.060 0.000 0.732 364 K HN 0.478 nan 8.250 nan 0.000 0.451 365 T N 1.224 115.727 114.554 -0.086 0.000 2.737 365 T HA -0.112 4.238 4.350 0.000 0.000 0.265 365 T C 1.582 176.153 174.700 -0.216 0.000 1.038 365 T CA 1.214 63.192 62.100 -0.203 0.000 1.144 365 T CB -0.092 68.505 68.868 -0.453 0.000 0.866 365 T HN 0.323 nan 8.240 nan 0.000 0.434 366 E N 0.712 120.820 120.200 -0.153 0.000 2.051 366 E HA -0.108 4.242 4.350 0.000 0.000 0.192 366 E C 2.149 178.721 176.600 -0.046 0.000 0.991 366 E CA 0.866 57.235 56.400 -0.051 0.000 0.799 366 E CB -0.286 29.454 29.700 0.067 0.000 0.748 366 E HN 0.218 nan 8.360 nan 0.000 0.449 367 L N 0.751 121.913 121.223 -0.102 0.000 2.042 367 L HA -0.090 4.250 4.340 0.000 0.000 0.210 367 L C 2.187 178.989 176.870 -0.113 0.000 1.076 367 L CA 2.295 57.037 54.840 -0.164 0.000 0.749 367 L CB -0.859 40.946 42.059 -0.423 0.000 0.893 367 L HN 0.114 nan 8.230 nan 0.000 0.432 368 G N -1.295 107.459 108.800 -0.077 0.000 2.440 368 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 368 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 368 G C 1.561 176.523 174.900 0.104 0.000 1.154 368 G CA 1.027 46.160 45.100 0.054 0.000 0.767 368 G HN 0.549 nan 8.290 nan 0.000 0.552 369 C N 0.104 119.429 119.300 0.041 0.000 2.446 369 C HA 0.143 4.603 4.460 0.000 0.000 0.277 369 C C 2.898 177.948 174.990 0.100 0.000 1.275 369 C CA 0.320 59.387 59.018 0.081 0.000 1.727 369 C CB -1.003 26.779 27.740 0.071 0.000 2.010 369 C HN 0.426 nan 8.230 nan 0.000 0.486 370 L N 0.332 121.590 121.223 0.057 0.000 2.046 370 L HA -0.158 4.182 4.340 0.000 0.000 0.208 370 L C 2.934 179.819 176.870 0.025 0.000 1.077 370 L CA 1.495 56.359 54.840 0.040 0.000 0.747 370 L CB -0.659 41.394 42.059 -0.010 0.000 0.896 370 L HN 0.371 nan 8.230 nan 0.000 0.432 371 R N -0.113 120.389 120.500 0.003 0.000 2.096 371 R HA -0.115 4.225 4.340 0.000 0.000 0.235 371 R C 2.348 178.734 176.300 0.142 0.000 1.127 371 R CA 1.321 57.407 56.100 -0.024 0.000 0.968 371 R CB -0.466 29.709 30.300 -0.208 0.000 0.861 371 R HN 0.341 nan 8.270 nan 0.000 0.440 372 A N 1.331 124.277 122.820 0.210 0.000 1.930 372 A HA -0.103 4.217 4.320 0.000 0.000 0.217 372 A C 2.155 179.774 177.584 0.058 0.000 1.175 372 A CA 1.019 53.108 52.037 0.087 0.000 0.627 372 A CB -0.400 18.666 19.000 0.109 0.000 0.815 372 A HN 0.162 nan 8.150 nan 0.000 0.443 373 I N -0.493 120.146 120.570 0.116 0.000 2.286 373 I HA -0.203 3.967 4.170 0.000 0.000 0.248 373 I C 2.297 178.465 176.117 0.086 0.000 1.115 373 I CA 1.001 62.370 61.300 0.115 0.000 1.392 373 I CB -0.236 37.846 38.000 0.136 0.000 1.065 373 I HN 0.156 nan 8.210 nan 0.000 0.418 374 V N 0.706 120.645 119.914 0.042 0.000 2.307 374 V HA -0.275 3.846 4.120 0.000 0.000 0.245 374 V C 2.406 178.503 176.094 0.005 0.000 1.045 374 V CA 1.628 63.935 62.300 0.011 0.000 1.024 374 V CB -0.577 31.221 31.823 -0.041 0.000 0.651 374 V HN 0.360 nan 8.190 nan 0.000 0.449 375 L N -0.276 120.919 121.223 -0.046 0.000 2.013 375 L HA -0.119 4.221 4.340 0.000 0.000 0.212 375 L C 1.252 178.071 176.870 -0.085 0.000 1.073 375 L CA 1.942 56.701 54.840 -0.136 0.000 0.753 375 L CB -0.620 41.208 42.059 -0.386 0.000 0.890 375 L HN 0.267 nan 8.230 nan 0.000 0.432 376 F N 1.227 121.233 119.950 0.093 0.000 2.659 376 F HA 0.232 4.759 4.527 -0.000 0.000 0.360 376 F C 0.647 176.469 175.800 0.037 0.000 1.218 376 F CA -0.727 57.313 58.000 0.068 0.000 1.317 376 F CB -1.469 37.545 39.000 0.023 0.000 1.697 376 F HN 0.130 nan 8.300 nan 0.000 0.637 377 N N 4.051 122.873 118.700 0.204 0.000 2.500 377 N HA 0.165 4.905 4.740 0.000 0.000 0.236 377 N C -1.648 173.935 175.510 0.121 0.000 1.022 377 N CA -2.221 50.908 53.050 0.132 0.000 0.935 377 N CB 1.351 39.894 38.487 0.094 0.000 1.147 377 N HN 0.048 nan 8.380 nan 0.000 0.512 378 P HA -0.005 nan 4.420 nan 0.000 0.234 378 P C -0.222 177.116 177.300 0.062 0.000 1.167 378 P CA 0.743 63.887 63.100 0.074 0.000 0.763 378 P CB 0.562 32.294 31.700 0.053 0.000 0.835 379 D N -0.598 119.840 120.400 0.064 0.000 2.339 379 D HA 0.028 4.668 4.640 0.000 0.000 0.217 379 D C 0.428 176.761 176.300 0.055 0.000 1.050 379 D CA 0.321 54.353 54.000 0.053 0.000 0.856 379 D CB -0.143 40.685 40.800 0.048 0.000 0.922 379 D HN 0.107 nan 8.370 nan 0.000 0.518 380 S N 1.420 117.161 115.700 0.068 0.000 2.546 380 S HA 0.030 4.500 4.470 0.000 0.000 0.290 380 S C 0.489 175.127 174.600 0.063 0.000 1.290 380 S CA -0.141 58.102 58.200 0.072 0.000 1.069 380 S CB 0.691 63.946 63.200 0.091 0.000 0.846 380 S HN 0.087 nan 8.310 nan 0.000 0.495 381 K N 1.871 122.306 120.400 0.059 0.000 2.412 381 K HA 0.387 4.707 4.320 0.000 0.000 0.281 381 K C 1.321 177.951 176.600 0.051 0.000 1.027 381 K CA 0.380 56.697 56.287 0.050 0.000 0.989 381 K CB 0.094 32.622 32.500 0.047 0.000 0.935 381 K HN 0.891 nan 8.250 nan 0.000 0.475 382 G N 1.518 110.343 108.800 0.042 0.000 2.213 382 G HA2 -0.221 3.739 3.960 0.000 0.000 0.226 382 G HA3 -0.221 3.739 3.960 0.000 0.000 0.226 382 G C -0.108 174.814 174.900 0.036 0.000 0.992 382 G CA -0.631 44.492 45.100 0.038 0.000 0.632 382 G HN 0.376 nan 8.290 nan 0.000 0.511 383 L N 2.242 123.489 121.223 0.041 0.000 2.593 383 L HA 0.277 4.617 4.340 0.000 0.000 0.287 383 L C 2.210 179.094 176.870 0.023 0.000 1.243 383 L CA 1.282 56.144 54.840 0.037 0.000 0.890 383 L CB 0.989 43.075 42.059 0.045 0.000 1.134 383 L HN 0.611 nan 8.230 nan 0.000 0.502 384 S N 2.296 118.005 115.700 0.015 0.000 2.387 384 S HA -0.040 4.430 4.470 0.000 0.000 0.226 384 S C 0.878 175.479 174.600 0.003 0.000 1.026 384 S CA 0.696 58.899 58.200 0.006 0.000 0.972 384 S CB -0.043 63.156 63.200 -0.001 0.000 0.814 384 S HN 0.707 nan 8.310 nan 0.000 0.477 385 N N 1.304 120.005 118.700 0.001 0.000 2.690 385 N HA 0.393 5.133 4.740 0.000 0.000 0.255 385 N C -2.740 172.769 175.510 -0.001 0.000 1.195 385 N CA -1.853 51.195 53.050 -0.005 0.000 0.790 385 N CB 1.632 40.109 38.487 -0.017 0.000 1.216 385 N HN -0.040 nan 8.380 nan 0.000 0.528 386 P HA -0.092 nan 4.420 nan 0.000 0.216 386 P C 1.074 178.376 177.300 0.003 0.000 1.153 386 P CA 1.349 64.459 63.100 0.016 0.000 0.858 386 P CB 0.381 32.093 31.700 0.020 0.000 0.789 387 A N -0.223 122.592 122.820 -0.007 0.000 1.933 387 A HA -0.242 4.078 4.320 0.000 0.000 0.218 387 A C 2.321 179.878 177.584 -0.045 0.000 1.175 387 A CA 1.686 53.711 52.037 -0.019 0.000 0.628 387 A CB -1.259 17.731 19.000 -0.017 0.000 0.814 387 A HN 0.212 nan 8.150 nan 0.000 0.444 388 E N -0.126 120.044 120.200 -0.051 0.000 2.110 388 E HA -0.141 4.209 4.350 0.000 0.000 0.193 388 E C 1.829 178.358 176.600 -0.120 0.000 0.988 388 E CA 1.494 57.842 56.400 -0.086 0.000 0.804 388 E CB -0.095 29.562 29.700 -0.072 0.000 0.745 388 E HN 0.358 nan 8.360 nan 0.000 0.458 389 V N 1.023 120.895 119.914 -0.070 0.000 2.358 389 V HA -0.208 3.912 4.120 0.000 0.000 0.246 389 V C 2.390 178.428 176.094 -0.094 0.000 1.047 389 V CA 2.025 64.289 62.300 -0.060 0.000 1.035 389 V CB -0.534 31.326 31.823 0.061 0.000 0.658 389 V HN 0.273 nan 8.190 nan 0.000 0.452 390 E N 1.126 121.295 120.200 -0.052 0.000 2.085 390 E HA -0.203 4.147 4.350 0.000 0.000 0.194 390 E C 2.113 178.648 176.600 -0.108 0.000 0.994 390 E CA 1.815 58.186 56.400 -0.049 0.000 0.801 390 E CB -0.542 29.153 29.700 -0.009 0.000 0.743 390 E HN 0.495 nan 8.360 nan 0.000 0.453 391 A N 0.560 123.306 122.820 -0.122 0.000 1.908 391 A HA -0.157 4.163 4.320 0.000 0.000 0.218 391 A C 2.378 179.822 177.584 -0.234 0.000 1.181 391 A CA 1.610 53.561 52.037 -0.145 0.000 0.627 391 A CB -0.817 18.100 19.000 -0.138 0.000 0.818 391 A HN 0.357 nan 8.150 nan 0.000 0.445 392 L N -1.098 119.908 121.223 -0.361 0.000 2.046 392 L HA -0.192 4.148 4.340 0.000 0.000 0.208 392 L C 2.805 179.390 176.870 -0.476 0.000 1.077 392 L CA 1.811 56.301 54.840 -0.583 0.000 0.747 392 L CB -0.497 40.875 42.059 -1.145 0.000 0.896 392 L HN 0.512 nan 8.230 nan 0.000 0.432 393 R N 0.633 120.920 120.500 -0.355 0.000 2.096 393 R HA -0.194 4.146 4.340 0.000 0.000 0.235 393 R C 2.027 177.991 176.300 -0.560 0.000 1.127 393 R CA 1.627 57.552 56.100 -0.291 0.000 0.968 393 R CB -0.083 30.081 30.300 -0.227 0.000 0.861 393 R HN 0.393 nan 8.270 nan 0.000 0.440 394 E N 0.127 120.101 120.200 -0.377 0.000 2.150 394 E HA -0.145 4.205 4.350 0.000 0.000 0.193 394 E C 1.861 178.436 176.600 -0.042 0.000 0.985 394 E CA 1.120 57.415 56.400 -0.176 0.000 0.814 394 E CB 0.164 29.877 29.700 0.021 0.000 0.752 394 E HN 0.354 nan 8.360 nan 0.000 0.466 395 K N 0.272 120.615 120.400 -0.095 0.000 2.148 395 K HA -0.094 4.226 4.320 0.000 0.000 0.204 395 K C 2.070 178.685 176.600 0.024 0.000 1.050 395 K CA 0.940 57.206 56.287 -0.035 0.000 0.942 395 K CB 0.089 32.540 32.500 -0.082 0.000 0.724 395 K HN 0.010 nan 8.250 nan 0.000 0.446 396 V N 0.589 120.504 119.914 0.001 0.000 2.453 396 V HA -0.226 3.895 4.120 0.000 0.000 0.247 396 V C 1.912 178.135 176.094 0.215 0.000 1.048 396 V CA 1.463 63.820 62.300 0.094 0.000 1.049 396 V CB -0.635 31.251 31.823 0.105 0.000 0.672 396 V HN 0.178 nan 8.190 nan 0.000 0.457 397 Y N 1.103 121.508 120.300 0.176 0.000 2.128 397 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 397 Y C 2.605 178.594 175.900 0.148 0.000 1.154 397 Y CA 1.007 59.270 58.100 0.271 0.000 1.149 397 Y CB -1.438 37.177 38.460 0.258 0.000 0.976 397 Y HN 0.210 nan 8.280 nan 0.000 0.505 398 A N -0.731 122.228 122.820 0.232 0.000 1.873 398 A HA -0.163 4.158 4.320 0.000 0.000 0.215 398 A C 2.520 180.129 177.584 0.041 0.000 1.186 398 A CA 2.013 54.094 52.037 0.073 0.000 0.616 398 A CB -1.053 17.982 19.000 0.059 0.000 0.823 398 A HN 0.390 nan 8.150 nan 0.000 0.442 399 S N -0.540 115.213 115.700 0.088 0.000 2.382 399 S HA -0.127 4.343 4.470 0.000 0.000 0.228 399 S C 1.857 176.541 174.600 0.139 0.000 1.027 399 S CA 1.426 59.683 58.200 0.095 0.000 0.991 399 S CB -0.384 62.872 63.200 0.094 0.000 0.823 399 S HN 0.489 nan 8.310 nan 0.000 0.469 400 L N 2.066 123.398 121.223 0.181 0.000 2.056 400 L HA 0.010 4.350 4.340 0.000 0.000 0.207 400 L C 2.240 179.231 176.870 0.201 0.000 1.078 400 L CA 1.924 56.921 54.840 0.262 0.000 0.749 400 L CB -0.835 41.457 42.059 0.389 0.000 0.901 400 L HN 0.330 nan 8.230 nan 0.000 0.433 401 E N -0.340 119.756 120.200 -0.172 0.000 2.038 401 E HA -0.263 4.087 4.350 0.000 0.000 0.195 401 E C 2.091 178.585 176.600 -0.176 0.000 1.000 401 E CA 1.408 57.417 56.400 -0.650 0.000 0.803 401 E CB -0.259 28.716 29.700 -1.209 0.000 0.750 401 E HN 0.585 nan 8.360 nan 0.000 0.448 402 A N 0.345 123.118 122.820 -0.078 0.000 1.908 402 A HA -0.234 4.086 4.320 0.000 0.000 0.218 402 A C 2.114 179.753 177.584 0.092 0.000 1.181 402 A CA 1.704 53.743 52.037 0.003 0.000 0.627 402 A CB -1.120 17.888 19.000 0.014 0.000 0.818 402 A HN 0.644 nan 8.150 nan 0.000 0.445 403 Y N 0.142 120.473 120.300 0.051 0.000 2.128 403 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 403 Y C 2.594 178.592 175.900 0.164 0.000 1.154 403 Y CA 1.766 59.935 58.100 0.115 0.000 1.149 403 Y CB -0.719 37.818 38.460 0.128 0.000 0.976 403 Y HN 0.386 nan 8.280 nan 0.000 0.505 404 C N 0.845 120.314 119.300 0.283 0.000 2.429 404 C HA -0.165 4.295 4.460 0.000 0.000 0.277 404 C C 2.594 177.657 174.990 0.122 0.000 1.262 404 C CA 1.527 60.717 59.018 0.286 0.000 1.733 404 C CB -0.992 26.952 27.740 0.340 0.000 2.010 404 C HN 0.533 nan 8.230 nan 0.000 0.483 405 K N -0.427 120.009 120.400 0.060 0.000 2.148 405 K HA -0.173 4.147 4.320 0.000 0.000 0.204 405 K C 1.857 178.449 176.600 -0.013 0.000 1.050 405 K CA 1.557 57.858 56.287 0.024 0.000 0.942 405 K CB -0.267 32.238 32.500 0.008 0.000 0.724 405 K HN 0.664 nan 8.250 nan 0.000 0.446 406 H N 0.768 119.758 119.070 -0.133 0.000 2.415 406 H HA 0.008 4.564 4.556 0.000 0.000 0.297 406 H C 1.953 177.111 175.328 -0.282 0.000 1.048 406 H CA 1.502 57.443 56.048 -0.178 0.000 1.365 406 H CB 0.351 30.009 29.762 -0.173 0.000 1.421 406 H HN -0.107 nan 8.280 nan 0.000 0.533 407 K N -0.575 119.506 120.400 -0.532 0.000 2.166 407 K HA 0.023 4.343 4.320 0.000 0.000 0.201 407 K C -0.317 175.784 176.600 -0.832 0.000 1.052 407 K CA 0.794 56.589 56.287 -0.819 0.000 0.969 407 K CB 0.252 32.054 32.500 -1.163 0.000 0.761 407 K HN 0.315 nan 8.250 nan 0.000 0.459 408 Y N 0.837 121.038 120.300 -0.166 0.000 2.525 408 Y HA 0.309 4.859 4.550 0.000 0.000 0.365 408 Y C -2.024 173.841 175.900 -0.058 0.000 0.929 408 Y CA -2.373 55.679 58.100 -0.079 0.000 1.196 408 Y CB 1.056 39.505 38.460 -0.017 0.000 1.232 408 Y HN 0.120 nan 8.280 nan 0.000 0.613 409 P HA -0.175 nan 4.420 nan 0.000 0.220 409 P C 0.367 177.683 177.300 0.027 0.000 1.148 409 P CA 1.428 64.527 63.100 -0.002 0.000 0.803 409 P CB 0.478 32.146 31.700 -0.054 0.000 0.782 410 E N 0.669 120.892 120.200 0.038 0.000 2.265 410 E HA -0.162 4.188 4.350 0.000 0.000 0.196 410 E C 0.972 177.603 176.600 0.051 0.000 0.996 410 E CA 0.822 57.246 56.400 0.040 0.000 0.832 410 E CB -0.747 28.979 29.700 0.043 0.000 0.756 410 E HN 0.580 nan 8.360 nan 0.000 0.491 411 Q N -0.274 119.573 119.800 0.078 0.000 2.523 411 Q HA 0.306 4.646 4.340 0.000 0.000 0.251 411 Q C -2.373 173.669 176.000 0.070 0.000 1.033 411 Q CA -2.002 53.838 55.803 0.062 0.000 0.746 411 Q CB 1.489 30.256 28.738 0.048 0.000 1.189 411 Q HN -0.102 nan 8.270 nan 0.000 0.508 412 P HA -0.150 nan 4.420 nan 0.000 0.216 412 P C 1.064 178.411 177.300 0.078 0.000 1.150 412 P CA 1.488 64.624 63.100 0.060 0.000 0.837 412 P CB 0.162 31.887 31.700 0.041 0.000 0.786 413 G N -1.000 107.836 108.800 0.060 0.000 3.314 413 G HA2 -0.043 3.917 3.960 0.000 0.000 0.238 413 G HA3 -0.043 3.917 3.960 0.000 0.000 0.238 413 G C 1.388 176.321 174.900 0.054 0.000 1.184 413 G CA -0.266 44.869 45.100 0.057 0.000 0.806 413 G HN 0.163 nan 8.290 nan 0.000 0.536 414 R N -0.562 119.983 120.500 0.076 0.000 2.090 414 R HA -0.035 4.305 4.340 0.000 0.000 0.228 414 R C 1.964 178.329 176.300 0.108 0.000 1.110 414 R CA 0.798 56.927 56.100 0.048 0.000 0.973 414 R CB -0.298 30.011 30.300 0.015 0.000 0.869 414 R HN 0.316 nan 8.270 nan 0.000 0.440 415 F N 1.234 121.201 119.950 0.028 0.000 2.069 415 F HA -0.194 4.333 4.527 0.000 0.000 0.298 415 F C 2.082 177.887 175.800 0.007 0.000 1.113 415 F CA 1.662 59.686 58.000 0.040 0.000 1.214 415 F CB -0.860 38.168 39.000 0.048 0.000 0.978 415 F HN 0.089 nan 8.300 nan 0.000 0.474 416 A N 0.130 122.865 122.820 -0.143 0.000 1.908 416 A HA -0.275 4.046 4.320 0.000 0.000 0.218 416 A C 2.341 179.812 177.584 -0.189 0.000 1.181 416 A CA 2.013 53.901 52.037 -0.248 0.000 0.627 416 A CB -0.986 17.957 19.000 -0.095 0.000 0.818 416 A HN 0.514 nan 8.150 nan 0.000 0.445 417 K N -1.036 119.303 120.400 -0.102 0.000 2.147 417 K HA -0.131 4.190 4.320 0.000 0.000 0.205 417 K C 1.708 178.250 176.600 -0.097 0.000 1.049 417 K CA 1.225 57.461 56.287 -0.085 0.000 0.936 417 K CB -0.207 32.259 32.500 -0.057 0.000 0.722 417 K HN 0.296 nan 8.250 nan 0.000 0.446 418 L N 1.141 122.301 121.223 -0.106 0.000 2.044 418 L HA -0.069 4.271 4.340 0.000 0.000 0.205 418 L C 2.041 178.835 176.870 -0.128 0.000 1.075 418 L CA 1.440 56.229 54.840 -0.085 0.000 0.747 418 L CB -0.541 41.504 42.059 -0.024 0.000 0.903 418 L HN 0.215 nan 8.230 nan 0.000 0.435 419 L N -1.292 119.788 121.223 -0.238 0.000 2.201 419 L HA -0.177 4.163 4.340 0.000 0.000 0.212 419 L C 1.893 178.672 176.870 -0.152 0.000 1.105 419 L CA 0.684 55.386 54.840 -0.229 0.000 0.775 419 L CB -0.349 41.463 42.059 -0.411 0.000 0.913 419 L HN 0.226 nan 8.230 nan 0.000 0.440 420 L N -0.543 120.595 121.223 -0.141 0.000 2.645 420 L HA 0.017 4.357 4.340 0.000 0.000 0.235 420 L C 2.057 178.878 176.870 -0.082 0.000 1.150 420 L CA -0.160 54.618 54.840 -0.102 0.000 0.911 420 L CB -0.278 41.725 42.059 -0.093 0.000 1.077 420 L HN 0.195 nan 8.230 nan 0.000 0.438 421 R N -0.097 120.353 120.500 -0.083 0.000 2.210 421 R HA 0.118 4.458 4.340 0.000 0.000 0.203 421 R C 1.991 178.245 176.300 -0.076 0.000 1.010 421 R CA 0.556 56.610 56.100 -0.076 0.000 1.008 421 R CB -0.165 30.091 30.300 -0.073 0.000 0.923 421 R HN 0.379 nan 8.270 nan 0.000 0.469 422 L N 0.590 121.772 121.223 -0.069 0.000 2.093 422 L HA -0.060 4.280 4.340 0.000 0.000 0.208 422 L C -0.631 176.204 176.870 -0.057 0.000 1.085 422 L CA 1.121 55.925 54.840 -0.060 0.000 0.755 422 L CB -1.482 40.555 42.059 -0.037 0.000 0.904 422 L HN 0.044 nan 8.230 nan 0.000 0.435 423 P HA -0.163 nan 4.420 nan 0.000 0.216 423 P C 1.481 178.750 177.300 -0.051 0.000 1.150 423 P CA 1.710 64.782 63.100 -0.046 0.000 0.837 423 P CB 0.063 31.737 31.700 -0.044 0.000 0.786 424 A N -1.027 121.757 122.820 -0.060 0.000 1.968 424 A HA -0.106 4.215 4.320 0.000 0.000 0.217 424 A C 2.051 179.586 177.584 -0.081 0.000 1.169 424 A CA 0.938 52.936 52.037 -0.065 0.000 0.638 424 A CB -1.491 17.468 19.000 -0.068 0.000 0.812 424 A HN 0.126 nan 8.150 nan 0.000 0.446 425 L N -0.041 121.125 121.223 -0.094 0.000 2.046 425 L HA -0.107 4.233 4.340 0.000 0.000 0.208 425 L C 2.369 179.173 176.870 -0.109 0.000 1.077 425 L CA 2.447 57.214 54.840 -0.121 0.000 0.747 425 L CB -0.630 41.352 42.059 -0.129 0.000 0.896 425 L HN 0.408 nan 8.230 nan 0.000 0.432 426 R N -0.139 120.311 120.500 -0.083 0.000 2.066 426 R HA -0.128 4.212 4.340 0.000 0.000 0.232 426 R C 2.556 178.821 176.300 -0.058 0.000 1.131 426 R CA 2.014 58.072 56.100 -0.070 0.000 0.955 426 R CB -0.980 29.291 30.300 -0.047 0.000 0.851 426 R HN 0.653 nan 8.270 nan 0.000 0.432 427 S N -0.201 115.471 115.700 -0.047 0.000 2.382 427 S HA -0.099 4.371 4.470 0.000 0.000 0.228 427 S C 2.151 176.731 174.600 -0.033 0.000 1.027 427 S CA 1.354 59.535 58.200 -0.033 0.000 0.991 427 S CB -0.502 62.682 63.200 -0.026 0.000 0.823 427 S HN 0.395 nan 8.310 nan 0.000 0.469 428 I N 2.024 122.564 120.570 -0.051 0.000 2.315 428 I HA -0.032 4.138 4.170 0.000 0.000 0.248 428 I C 2.889 178.972 176.117 -0.057 0.000 1.117 428 I CA 1.079 62.348 61.300 -0.051 0.000 1.404 428 I CB -0.965 36.990 38.000 -0.076 0.000 1.071 428 I HN 0.509 nan 8.210 nan 0.000 0.419 429 G N 1.055 109.801 108.800 -0.089 0.000 2.418 429 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 429 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 429 G C 1.710 176.560 174.900 -0.083 0.000 1.158 429 G CA 0.416 45.443 45.100 -0.123 0.000 0.771 429 G HN 0.246 nan 8.290 nan 0.000 0.545 430 L N -0.003 121.193 121.223 -0.044 0.000 2.046 430 L HA -0.042 4.298 4.340 0.000 0.000 0.208 430 L C 2.820 179.716 176.870 0.043 0.000 1.077 430 L CA 1.537 56.379 54.840 0.003 0.000 0.747 430 L CB -0.309 41.754 42.059 0.007 0.000 0.896 430 L HN 0.206 nan 8.230 nan 0.000 0.432 431 K N -0.493 119.930 120.400 0.038 0.000 2.097 431 K HA -0.180 4.140 4.320 0.000 0.000 0.206 431 K C 2.268 178.961 176.600 0.155 0.000 1.049 431 K CA 1.550 57.888 56.287 0.086 0.000 0.933 431 K CB -0.123 32.421 32.500 0.073 0.000 0.717 431 K HN 0.335 nan 8.250 nan 0.000 0.442 432 C N 0.839 120.187 119.300 0.080 0.000 2.432 432 C HA -0.085 4.375 4.460 0.000 0.000 0.277 432 C C 2.497 177.558 174.990 0.118 0.000 1.249 432 C CA 0.569 59.636 59.018 0.081 0.000 1.725 432 C CB -0.813 26.924 27.740 -0.003 0.000 2.028 432 C HN 0.509 nan 8.230 nan 0.000 0.477 433 L N 0.452 121.711 121.223 0.060 0.000 2.079 433 L HA -0.204 4.136 4.340 0.000 0.000 0.210 433 L C 2.653 179.667 176.870 0.241 0.000 1.081 433 L CA 1.700 56.585 54.840 0.075 0.000 0.752 433 L CB -0.786 41.358 42.059 0.141 0.000 0.896 433 L HN 0.511 nan 8.230 nan 0.000 0.433 434 E N -0.606 119.740 120.200 0.244 0.000 2.110 434 E HA -0.250 4.100 4.350 0.000 0.000 0.193 434 E C 2.014 178.682 176.600 0.113 0.000 0.988 434 E CA 1.283 57.816 56.400 0.222 0.000 0.804 434 E CB 0.092 29.825 29.700 0.055 0.000 0.745 434 E HN 0.527 nan 8.360 nan 0.000 0.458 435 H N -0.412 118.672 119.070 0.024 0.000 2.307 435 H HA -0.063 4.494 4.556 0.000 0.000 0.303 435 H C 1.887 177.303 175.328 0.146 0.000 1.073 435 H CA 1.229 57.258 56.048 -0.033 0.000 1.338 435 H CB 0.013 29.872 29.762 0.163 0.000 1.389 435 H HN 0.116 nan 8.280 nan 0.000 0.503 436 L N -0.274 121.164 121.223 0.359 0.000 2.043 436 L HA -0.196 4.144 4.340 0.000 0.000 0.212 436 L C 1.362 178.327 176.870 0.157 0.000 1.075 436 L CA 1.563 56.561 54.840 0.263 0.000 0.752 436 L CB -1.187 40.869 42.059 -0.006 0.000 0.891 436 L HN 0.297 nan 8.230 nan 0.000 0.432 437 F N -2.054 118.067 119.950 0.286 0.000 2.802 437 F HA -0.078 4.450 4.527 0.002 0.000 0.302 437 F C 1.717 177.646 175.800 0.215 0.000 1.211 437 F CA 0.275 58.413 58.000 0.229 0.000 1.431 437 F CB -0.539 38.584 39.000 0.206 0.000 1.114 437 F HN -0.043 nan 8.300 nan 0.000 0.567 438 F N -2.756 117.217 119.950 0.038 0.000 2.699 438 F HA 0.198 4.724 4.527 -0.000 0.000 0.295 438 F C 1.456 177.169 175.800 -0.146 0.000 1.052 438 F CA -0.137 57.781 58.000 -0.137 0.000 1.239 438 F CB -0.517 38.261 39.000 -0.369 0.000 1.018 438 F HN -0.231 nan 8.300 nan 0.000 0.627 439 F N 0.677 120.780 119.950 0.255 0.000 2.816 439 F HA 0.098 4.626 4.527 0.001 0.000 0.302 439 F C 1.947 177.809 175.800 0.104 0.000 1.178 439 F CA 0.571 58.663 58.000 0.154 0.000 1.421 439 F CB -0.446 38.631 39.000 0.128 0.000 1.114 439 F HN -0.069 nan 8.300 nan 0.000 0.573 440 K N -0.419 120.119 120.400 0.231 0.000 2.353 440 K HA 0.159 4.479 4.320 0.000 0.000 0.206 440 K C 1.189 177.848 176.600 0.099 0.000 1.191 440 K CA 0.110 56.494 56.287 0.162 0.000 0.897 440 K CB 0.245 32.850 32.500 0.175 0.000 1.283 440 K HN -0.063 nan 8.250 nan 0.000 0.477 441 L N 2.725 123.981 121.223 0.055 0.000 2.933 441 L HA 0.117 4.457 4.340 0.000 0.000 0.258 441 L C 1.093 177.935 176.870 -0.047 0.000 1.253 441 L CA 1.120 55.944 54.840 -0.027 0.000 1.096 441 L CB -0.622 41.360 42.059 -0.128 0.000 1.432 441 L HN 0.438 nan 8.230 nan 0.000 0.418 442 I N -2.776 117.803 120.570 0.014 0.000 5.294 442 I HA 0.124 4.295 4.170 0.000 0.000 0.370 442 I C 1.530 177.681 176.117 0.057 0.000 1.158 442 I CA 0.720 62.035 61.300 0.025 0.000 1.569 442 I CB 0.508 38.531 38.000 0.038 0.000 1.944 442 I HN 0.345 nan 8.210 nan 0.000 0.654 443 G N 2.058 110.906 108.800 0.080 0.000 2.665 443 G HA2 -0.363 3.597 3.960 0.000 0.000 0.326 443 G HA3 -0.363 3.597 3.960 0.000 0.000 0.326 443 G C -0.294 174.657 174.900 0.085 0.000 1.231 443 G CA 0.573 45.722 45.100 0.081 0.000 0.992 443 G HN 0.576 nan 8.290 nan 0.000 0.549 444 D N 0.307 120.743 120.400 0.061 0.000 4.621 444 D HA 0.088 4.728 4.640 0.000 0.000 0.241 444 D C 0.827 177.159 176.300 0.053 0.000 1.065 444 D CA 2.736 56.769 54.000 0.055 0.000 1.247 444 D CB -1.953 38.885 40.800 0.064 0.000 0.793 444 D HN 2.378 nan 8.370 nan 0.000 0.391 445 T N -1.114 113.464 114.554 0.040 0.000 2.851 445 T HA -0.150 4.200 4.350 0.000 0.000 0.470 445 T C -1.183 173.539 174.700 0.036 0.000 0.782 445 T CA -0.084 62.035 62.100 0.032 0.000 2.467 445 T CB -1.009 67.874 68.868 0.025 0.000 1.668 445 T HN 0.431 nan 8.240 nan 0.000 0.572 446 P HA 0.360 nan 4.420 nan 0.000 0.275 446 P C 1.326 178.646 177.300 0.032 0.000 1.262 446 P CA -0.216 62.909 63.100 0.042 0.000 0.834 446 P CB 0.512 32.235 31.700 0.038 0.000 1.098 447 I N -3.372 117.218 120.570 0.032 0.000 4.126 447 I HA 0.484 4.654 4.170 0.000 0.000 0.245 447 I C -0.167 175.965 176.117 0.024 0.000 1.367 447 I CA -0.986 60.325 61.300 0.019 0.000 1.178 447 I CB 0.660 38.668 38.000 0.012 0.000 1.495 447 I HN 0.044 nan 8.210 nan 0.000 0.561 448 D N 1.510 121.924 120.400 0.023 0.000 2.229 448 D HA 0.251 4.892 4.640 0.000 0.000 0.249 448 D C -0.477 175.862 176.300 0.064 0.000 1.027 448 D CA -0.211 53.820 54.000 0.050 0.000 0.923 448 D CB 1.732 42.574 40.800 0.070 0.000 1.174 448 D HN 0.513 nan 8.370 nan 0.000 0.443 449 T N 1.164 115.776 114.554 0.097 0.000 2.932 449 T HA 0.108 4.458 4.350 0.000 0.000 0.312 449 T C 0.882 175.701 174.700 0.199 0.000 1.071 449 T CA 0.118 62.285 62.100 0.111 0.000 1.128 449 T CB 0.626 69.555 68.868 0.102 0.000 0.984 449 T HN 0.574 nan 8.240 nan 0.000 0.549 450 F N 0.026 119.917 119.950 -0.097 0.000 2.495 450 F HA -0.316 4.211 4.527 -0.000 0.000 0.734 450 F C 1.315 176.924 175.800 -0.318 0.000 0.486 450 F CA 0.768 58.630 58.000 -0.231 0.000 0.894 450 F CB -1.127 37.656 39.000 -0.362 0.000 1.716 450 F HN 0.490 nan 8.300 nan 0.000 0.275 451 L N 1.770 122.873 121.223 -0.199 0.000 2.079 451 L HA -0.158 4.182 4.340 0.000 0.000 0.210 451 L C 2.079 178.796 176.870 -0.255 0.000 1.081 451 L CA 2.823 57.418 54.840 -0.408 0.000 0.752 451 L CB -0.758 41.152 42.059 -0.249 0.000 0.896 451 L HN 0.560 nan 8.230 nan 0.000 0.433 452 M N -0.439 119.107 119.600 -0.090 0.000 2.254 452 M HA -0.140 4.340 4.480 0.000 0.000 0.265 452 M C 2.177 178.470 176.300 -0.011 0.000 1.066 452 M CA 1.626 56.910 55.300 -0.027 0.000 1.123 452 M CB -0.372 32.239 32.600 0.018 0.000 1.388 452 M HN 0.506 nan 8.290 nan 0.000 0.425 453 E N -0.724 119.474 120.200 -0.004 0.000 2.107 453 E HA -0.172 4.178 4.350 0.000 0.000 0.191 453 E C 1.702 178.294 176.600 -0.013 0.000 0.982 453 E CA 1.045 57.461 56.400 0.027 0.000 0.809 453 E CB 0.098 29.846 29.700 0.080 0.000 0.756 453 E HN 0.374 nan 8.360 nan 0.000 0.459 454 M N 0.194 119.692 119.600 -0.170 0.000 2.319 454 M HA -0.067 4.413 4.480 0.000 0.000 0.265 454 M C 1.727 178.019 176.300 -0.012 0.000 1.068 454 M CA 0.732 55.867 55.300 -0.274 0.000 1.118 454 M CB -0.461 31.503 32.600 -1.061 0.000 1.395 454 M HN 0.167 nan 8.290 nan 0.000 0.435 455 L N 0.808 122.019 121.223 -0.020 0.000 2.650 455 L HA -0.081 4.259 4.340 0.000 0.000 0.235 455 L C 1.931 178.978 176.870 0.294 0.000 1.149 455 L CA 0.833 55.733 54.840 0.100 0.000 0.887 455 L CB -0.979 41.056 42.059 -0.041 0.000 1.021 455 L HN 0.422 nan 8.230 nan 0.000 0.441 456 E N -0.195 120.131 120.200 0.211 0.000 2.485 456 E HA 0.346 4.696 4.350 0.000 0.000 0.194 456 E C 0.497 177.233 176.600 0.226 0.000 1.098 456 E CA 0.420 56.941 56.400 0.202 0.000 0.878 456 E CB -0.056 29.716 29.700 0.120 0.000 0.939 456 E HN 0.179 nan 8.360 nan 0.000 0.503 457 A N 1.554 124.580 122.820 0.343 0.000 2.435 457 A HA -0.105 4.216 4.320 0.000 0.000 0.686 457 A C -2.272 175.431 177.584 0.199 0.000 0.138 457 A CA -0.158 52.057 52.037 0.295 0.000 0.024 457 A CB -1.440 17.628 19.000 0.114 0.000 3.974 457 A HN 0.435 nan 8.150 nan 0.000 0.548 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.189 63.100 0.149 0.000 0.800 458 P CB 0.000 31.797 31.700 0.162 0.000 0.726