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 1kgi_1_B DATA FIRST_RESID 208 DATA SEQUENCE SKCPLMVKVL DAVRGSPAVD VAVKVFKKTA DGSWEPFASG KTAESGELHG DATA SEQUENCE LTTDEKFTEG VYRVELDTKS YWKALGISPF HEYAEVVFTA NDSGHRHYTI DATA SEQUENCE AALLSPYSYS TTAVVSNPQN 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 208 S HA 0.000 nan 4.470 nan 0.000 0.327 208 S C 0.000 174.554 174.600 -0.077 0.000 1.055 208 S CA 0.000 58.113 58.200 -0.145 0.000 1.107 208 S CB 0.000 63.104 63.200 -0.159 0.000 0.593 209 K N 1.389 121.776 120.400 -0.021 0.000 2.126 209 K HA 0.755 5.075 4.320 -0.000 0.000 0.257 209 K C 0.276 176.837 176.600 -0.065 0.000 1.007 209 K CA 0.095 56.397 56.287 0.024 0.000 0.928 209 K CB 0.591 33.176 32.500 0.142 0.000 1.013 209 K HN 0.683 nan 8.250 nan 0.000 0.473 210 C N 1.672 120.872 119.300 -0.166 0.000 2.947 210 C HA 0.260 4.720 4.460 -0.000 0.000 0.453 210 C C -1.262 173.352 174.990 -0.626 0.000 1.467 210 C CA 0.150 58.913 59.018 -0.425 0.000 2.442 210 C CB 0.198 27.729 27.740 -0.348 0.000 2.794 210 C HN 0.743 nan 8.230 nan 0.000 0.543 211 P HA 0.039 nan 4.420 nan 0.000 0.214 211 P C 0.099 177.273 177.300 -0.210 0.000 1.162 211 P CA 1.605 64.663 63.100 -0.069 0.000 0.871 211 P CB 0.229 31.964 31.700 0.058 0.000 0.783 212 L N -0.127 120.840 121.223 -0.427 0.000 2.343 212 L HA 0.482 4.822 4.340 -0.000 0.000 0.278 212 L C -0.638 176.095 176.870 -0.228 0.000 0.996 212 L CA -0.703 53.894 54.840 -0.405 0.000 0.831 212 L CB 1.090 42.705 42.059 -0.740 0.000 1.232 212 L HN -0.168 nan 8.230 nan 0.000 0.413 213 M N 4.654 124.159 119.600 -0.159 0.000 2.602 213 M HA 0.706 5.186 4.480 -0.000 0.000 0.312 213 M C -1.209 174.989 176.300 -0.170 0.000 1.181 213 M CA -0.968 54.218 55.300 -0.189 0.000 0.910 213 M CB 2.482 34.979 32.600 -0.172 0.000 1.723 213 M HN 0.237 nan 8.290 nan 0.000 0.459 214 V N 1.821 121.608 119.914 -0.212 0.000 2.638 214 V HA 0.585 4.705 4.120 -0.000 0.000 0.306 214 V C -0.588 175.396 176.094 -0.182 0.000 1.052 214 V CA -0.789 61.413 62.300 -0.162 0.000 0.885 214 V CB 2.014 33.755 31.823 -0.136 0.000 0.999 214 V HN 0.633 nan 8.190 nan 0.000 0.424 215 K N 3.330 123.649 120.400 -0.135 0.000 2.426 215 K HA 0.755 5.075 4.320 -0.000 0.000 0.254 215 K C -1.639 174.899 176.600 -0.103 0.000 0.936 215 K CA -0.448 55.768 56.287 -0.118 0.000 0.801 215 K CB 2.071 34.519 32.500 -0.087 0.000 1.139 215 K HN 0.483 nan 8.250 nan 0.000 0.424 216 V N 5.377 125.220 119.914 -0.118 0.000 2.588 216 V HA 0.549 4.669 4.120 -0.000 0.000 0.304 216 V C -0.210 175.809 176.094 -0.125 0.000 1.042 216 V CA -0.929 61.289 62.300 -0.137 0.000 0.877 216 V CB 1.953 33.647 31.823 -0.216 0.000 0.996 216 V HN 0.597 nan 8.190 nan 0.000 0.425 217 L N 2.768 123.940 121.223 -0.085 0.000 2.323 217 L HA 0.668 5.008 4.340 -0.000 0.000 0.265 217 L C -0.808 176.054 176.870 -0.012 0.000 1.012 217 L CA -0.604 54.212 54.840 -0.040 0.000 0.820 217 L CB 2.350 44.412 42.059 0.004 0.000 1.334 217 L HN 0.582 nan 8.230 nan 0.000 0.427 218 D N 0.822 121.248 120.400 0.043 0.000 2.392 218 D HA 0.353 4.993 4.640 -0.000 0.000 0.228 218 D C 0.329 176.748 176.300 0.198 0.000 1.074 218 D CA -0.293 53.801 54.000 0.157 0.000 0.838 218 D CB 2.277 43.185 40.800 0.180 0.000 1.067 218 D HN 0.619 nan 8.370 nan 0.000 0.511 219 A N 3.325 126.298 122.820 0.255 0.000 2.119 219 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 219 A C 1.869 179.568 177.584 0.192 0.000 1.152 219 A CA 0.546 52.699 52.037 0.193 0.000 0.708 219 A CB 0.175 19.281 19.000 0.178 0.000 0.805 219 A HN 0.482 nan 8.150 nan 0.000 0.460 220 V N -0.491 119.589 119.914 0.276 0.000 2.500 220 V HA -0.045 4.075 4.120 -0.000 0.000 0.243 220 V C 2.442 178.642 176.094 0.177 0.000 1.039 220 V CA 1.847 64.282 62.300 0.225 0.000 1.053 220 V CB -0.502 31.501 31.823 0.300 0.000 0.695 220 V HN 0.672 nan 8.190 nan 0.000 0.463 221 R N 0.417 121.034 120.500 0.195 0.000 2.290 221 R HA 0.197 4.537 4.340 -0.000 0.000 0.197 221 R C 1.255 177.615 176.300 0.101 0.000 0.913 221 R CA 0.767 56.947 56.100 0.134 0.000 1.040 221 R CB 0.325 30.705 30.300 0.133 0.000 0.992 221 R HN 0.514 nan 8.270 nan 0.000 0.500 222 G N 1.409 110.272 108.800 0.106 0.000 2.353 222 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.294 222 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.294 222 G C -0.419 174.519 174.900 0.063 0.000 1.077 222 G CA 0.548 45.694 45.100 0.077 0.000 1.098 222 G HN 0.613 nan 8.290 nan 0.000 0.511 223 S N -1.700 114.040 115.700 0.067 0.000 2.643 223 S HA 0.852 5.322 4.470 -0.000 0.000 0.270 223 S C -3.319 171.302 174.600 0.035 0.000 1.166 223 S CA -1.322 56.907 58.200 0.048 0.000 0.815 223 S CB 2.527 65.759 63.200 0.054 0.000 1.139 223 S HN 0.124 nan 8.310 nan 0.000 0.472 224 P HA 0.443 nan 4.420 nan 0.000 0.272 224 P C -1.097 176.183 177.300 -0.034 0.000 1.223 224 P CA -0.214 62.875 63.100 -0.019 0.000 0.784 224 P CB 0.380 32.070 31.700 -0.017 0.000 0.923 225 A N 2.815 125.554 122.820 -0.135 0.000 2.316 225 A HA 0.407 4.727 4.320 -0.000 0.000 0.311 225 A C -0.166 177.301 177.584 -0.196 0.000 1.339 225 A CA -0.344 51.515 52.037 -0.297 0.000 0.960 225 A CB -0.407 18.155 19.000 -0.730 0.000 1.152 225 A HN 0.348 nan 8.150 nan 0.000 0.547 226 V N 2.628 122.536 119.914 -0.010 0.000 2.567 226 V HA 0.285 4.405 4.120 -0.000 0.000 0.289 226 V C 0.860 176.969 176.094 0.024 0.000 1.049 226 V CA 0.492 62.793 62.300 0.001 0.000 0.969 226 V CB 1.002 32.842 31.823 0.028 0.000 0.995 226 V HN 1.093 nan 8.190 nan 0.000 0.471 227 D N 1.810 122.200 120.400 -0.016 0.000 2.945 227 D HA -0.160 4.480 4.640 -0.000 0.000 0.225 227 D C -0.162 176.125 176.300 -0.021 0.000 1.158 227 D CA 0.661 54.655 54.000 -0.010 0.000 0.805 227 D CB -0.543 40.265 40.800 0.013 0.000 1.098 227 D HN 0.331 nan 8.370 nan 0.000 0.426 228 V N 0.497 120.359 119.914 -0.087 0.000 2.508 228 V HA 0.503 4.623 4.120 -0.000 0.000 0.281 228 V C 1.224 177.262 176.094 -0.094 0.000 1.041 228 V CA 0.031 62.255 62.300 -0.128 0.000 1.016 228 V CB 1.070 32.727 31.823 -0.276 0.000 0.984 228 V HN 0.409 nan 8.190 nan 0.000 0.478 229 A N 5.895 128.677 122.820 -0.063 0.000 2.409 229 A HA 0.566 4.885 4.320 -0.000 0.000 0.267 229 A C -0.287 177.253 177.584 -0.074 0.000 1.127 229 A CA -0.184 51.818 52.037 -0.058 0.000 0.795 229 A CB 0.212 19.191 19.000 -0.035 0.000 1.061 229 A HN 0.695 nan 8.150 nan 0.000 0.502 230 V N 3.969 123.833 119.914 -0.084 0.000 2.495 230 V HA 0.422 4.542 4.120 -0.000 0.000 0.298 230 V C -0.039 175.989 176.094 -0.110 0.000 1.031 230 V CA -0.618 61.628 62.300 -0.091 0.000 0.871 230 V CB 1.648 33.414 31.823 -0.094 0.000 0.988 230 V HN 0.893 nan 8.190 nan 0.000 0.432 231 K N 3.452 123.777 120.400 -0.125 0.000 2.426 231 K HA 0.714 5.034 4.320 -0.000 0.000 0.254 231 K C -1.471 174.957 176.600 -0.286 0.000 0.936 231 K CA -0.679 55.453 56.287 -0.258 0.000 0.801 231 K CB 2.597 34.923 32.500 -0.290 0.000 1.139 231 K HN 0.445 nan 8.250 nan 0.000 0.424 232 V N 4.597 124.320 119.914 -0.319 0.000 2.384 232 V HA 0.467 4.587 4.120 -0.000 0.000 0.287 232 V C -0.645 175.318 176.094 -0.219 0.000 1.020 232 V CA -0.719 61.520 62.300 -0.101 0.000 0.850 232 V CB 0.315 32.235 31.823 0.162 0.000 0.987 232 V HN 0.558 nan 8.190 nan 0.000 0.436 233 F N 2.898 122.863 119.950 0.024 0.000 2.541 233 F HA 0.727 5.254 4.527 0.000 0.000 0.331 233 F C 0.190 176.053 175.800 0.105 0.000 1.057 233 F CA -0.826 57.203 58.000 0.050 0.000 0.975 233 F CB 1.808 40.712 39.000 -0.160 0.000 1.246 233 F HN 0.286 nan 8.300 nan 0.000 0.484 234 K N 1.306 121.950 120.400 0.407 0.000 2.501 234 K HA 0.352 4.672 4.320 -0.000 0.000 0.252 234 K C -1.326 175.337 176.600 0.104 0.000 0.934 234 K CA -0.832 55.475 56.287 0.034 0.000 0.797 234 K CB 1.705 33.945 32.500 -0.432 0.000 1.270 234 K HN 0.571 nan 8.250 nan 0.000 0.431 235 K N 2.096 122.366 120.400 -0.217 0.000 2.401 235 K HA 0.064 4.384 4.320 -0.000 0.000 0.278 235 K C 0.311 176.743 176.600 -0.280 0.000 1.018 235 K CA 0.102 56.110 56.287 -0.465 0.000 0.981 235 K CB 0.862 32.977 32.500 -0.641 0.000 0.933 235 K HN 0.725 nan 8.250 nan 0.000 0.477 236 T N -1.042 113.375 114.554 -0.227 0.000 2.852 236 T HA 0.316 4.666 4.350 -0.000 0.000 0.281 236 T C 1.435 176.045 174.700 -0.151 0.000 0.993 236 T CA -0.367 61.648 62.100 -0.142 0.000 0.933 236 T CB 1.236 70.052 68.868 -0.088 0.000 1.187 236 T HN 0.502 nan 8.240 nan 0.000 0.559 237 A N 0.303 123.061 122.820 -0.104 0.000 1.865 237 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 237 A C 2.000 179.523 177.584 -0.102 0.000 1.191 237 A CA 2.411 54.392 52.037 -0.093 0.000 0.623 237 A CB -1.501 17.462 19.000 -0.063 0.000 0.826 237 A HN 1.035 nan 8.150 nan 0.000 0.444 238 D N -1.896 118.447 120.400 -0.096 0.000 2.081 238 D HA 0.153 4.793 4.640 -0.000 0.000 0.194 238 D C 1.264 177.484 176.300 -0.133 0.000 0.986 238 D CA 2.664 56.606 54.000 -0.096 0.000 0.837 238 D CB -0.204 40.549 40.800 -0.078 0.000 0.985 238 D HN 0.594 nan 8.370 nan 0.000 0.448 239 G N -1.238 107.458 108.800 -0.174 0.000 4.207 239 G HA2 0.083 4.043 3.960 -0.000 0.000 0.222 239 G HA3 0.083 4.043 3.960 -0.000 0.000 0.222 239 G C -0.479 174.228 174.900 -0.322 0.000 0.850 239 G CA 0.073 45.023 45.100 -0.250 0.000 1.149 239 G HN 0.280 nan 8.290 nan 0.000 0.751 240 S N 0.018 115.558 115.700 -0.267 0.000 2.537 240 S HA 0.651 5.121 4.470 -0.000 0.000 0.301 240 S C -0.276 174.189 174.600 -0.226 0.000 1.092 240 S CA -0.602 57.458 58.200 -0.233 0.000 1.048 240 S CB 1.253 64.399 63.200 -0.089 0.000 1.053 240 S HN 0.315 nan 8.310 nan 0.000 0.501 241 W N 1.891 123.153 121.300 -0.063 0.000 2.158 241 W HA 0.335 4.995 4.660 -0.000 0.000 0.339 241 W C 0.874 177.424 176.519 0.052 0.000 1.294 241 W CA 0.094 57.414 57.345 -0.041 0.000 1.231 241 W CB 0.358 29.724 29.460 -0.155 0.000 1.143 241 W HN 0.584 nan 8.180 nan 0.000 0.571 242 E N 3.435 123.919 120.200 0.474 0.000 2.290 242 E HA 0.308 4.658 4.350 -0.000 0.000 0.274 242 E C -2.595 174.239 176.600 0.391 0.000 0.889 242 E CA -2.544 54.065 56.400 0.347 0.000 0.760 242 E CB 1.888 31.703 29.700 0.192 0.000 1.206 242 E HN -0.046 nan 8.360 nan 0.000 0.419 243 P HA -0.008 nan 4.420 nan 0.000 0.260 243 P C -0.939 176.420 177.300 0.098 0.000 1.185 243 P CA 0.439 63.561 63.100 0.037 0.000 0.763 243 P CB 0.126 31.828 31.700 0.004 0.000 0.776 244 F N 4.169 124.062 119.950 -0.095 0.000 2.557 244 F HA 0.564 5.091 4.527 0.000 0.000 0.278 244 F C 0.330 176.120 175.800 -0.018 0.000 1.051 244 F CA 0.560 58.568 58.000 0.014 0.000 1.357 244 F CB 0.446 39.534 39.000 0.146 0.000 1.104 244 F HN 0.351 nan 8.300 nan 0.000 0.654 245 A N -0.414 122.351 122.820 -0.092 0.000 2.586 245 A HA 0.643 4.963 4.320 -0.000 0.000 0.291 245 A C -1.140 176.353 177.584 -0.152 0.000 1.062 245 A CA 0.029 51.961 52.037 -0.175 0.000 0.666 245 A CB 0.519 19.427 19.000 -0.154 0.000 1.281 245 A HN 0.492 nan 8.150 nan 0.000 0.421 246 S N -0.738 114.877 115.700 -0.143 0.000 2.588 246 S HA 0.983 5.453 4.470 -0.000 0.000 0.269 246 S C -0.208 174.331 174.600 -0.103 0.000 1.157 246 S CA 0.017 58.136 58.200 -0.136 0.000 0.824 246 S CB 1.217 64.325 63.200 -0.153 0.000 1.126 246 S HN 2.726 nan 8.310 nan 0.000 0.464 247 G N 0.472 109.217 108.800 -0.092 0.000 2.340 247 G HA2 0.549 4.509 3.960 -0.000 0.000 0.299 247 G HA3 0.549 4.509 3.960 -0.000 0.000 0.299 247 G C -2.403 172.454 174.900 -0.072 0.000 1.291 247 G CA -0.931 44.123 45.100 -0.075 0.000 0.841 247 G HN 0.730 nan 8.290 nan 0.000 0.500 248 K N 0.473 120.835 120.400 -0.063 0.000 2.422 248 K HA 0.578 4.898 4.320 -0.000 0.000 0.251 248 K C -0.144 176.417 176.600 -0.066 0.000 0.933 248 K CA -0.702 55.548 56.287 -0.062 0.000 0.798 248 K CB 2.181 34.654 32.500 -0.045 0.000 1.238 248 K HN 0.827 nan 8.250 nan 0.000 0.428 249 T N -0.370 114.134 114.554 -0.083 0.000 2.940 249 T HA 0.324 4.674 4.350 -0.000 0.000 0.309 249 T C 0.614 175.282 174.700 -0.054 0.000 1.056 249 T CA -0.678 61.370 62.100 -0.087 0.000 1.137 249 T CB 1.061 69.856 68.868 -0.121 0.000 0.976 249 T HN 0.596 nan 8.240 nan 0.000 0.547 250 A N 2.419 125.219 122.820 -0.034 0.000 2.336 250 A HA 0.381 4.701 4.320 -0.000 0.000 0.278 250 A C 1.670 179.247 177.584 -0.012 0.000 1.371 250 A CA -0.549 51.481 52.037 -0.011 0.000 0.842 250 A CB -0.108 18.901 19.000 0.015 0.000 1.363 250 A HN 0.883 nan 8.150 nan 0.000 0.517 251 E N 0.020 120.219 120.200 -0.001 0.000 2.265 251 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 251 E C 2.181 178.782 176.600 0.000 0.000 0.996 251 E CA 1.548 57.948 56.400 0.001 0.000 0.832 251 E CB -0.313 29.389 29.700 0.004 0.000 0.756 251 E HN 0.689 nan 8.360 nan 0.000 0.491 252 S N -1.149 114.553 115.700 0.004 0.000 2.562 252 S HA 0.138 4.608 4.470 -0.000 0.000 0.221 252 S C 1.622 176.215 174.600 -0.013 0.000 0.975 252 S CA 0.716 58.921 58.200 0.007 0.000 0.918 252 S CB 0.292 63.510 63.200 0.030 0.000 0.772 252 S HN 0.275 nan 8.310 nan 0.000 0.531 253 G N 0.552 109.333 108.800 -0.033 0.000 2.176 253 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.253 253 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.253 253 G C -0.286 174.557 174.900 -0.094 0.000 0.979 253 G CA 0.179 45.236 45.100 -0.071 0.000 0.641 253 G HN 0.621 nan 8.290 nan 0.000 0.530 254 E N -0.742 119.410 120.200 -0.080 0.000 2.212 254 E HA 0.705 5.055 4.350 -0.000 0.000 0.270 254 E C -0.827 175.657 176.600 -0.193 0.000 0.956 254 E CA -1.059 55.242 56.400 -0.165 0.000 0.825 254 E CB 2.258 31.862 29.700 -0.161 0.000 1.167 254 E HN 0.182 nan 8.360 nan 0.000 0.400 255 L N 2.871 123.904 121.223 -0.317 0.000 2.342 255 L HA 0.321 4.661 4.340 -0.000 0.000 0.276 255 L C -1.274 175.379 176.870 -0.362 0.000 0.997 255 L CA -0.308 54.391 54.840 -0.236 0.000 0.838 255 L CB 0.664 42.624 42.059 -0.165 0.000 1.224 255 L HN 0.560 nan 8.230 nan 0.000 0.416 256 H N 3.135 122.163 119.070 -0.069 0.000 2.676 256 H HA 0.554 5.110 4.556 0.000 0.000 0.352 256 H C 0.638 175.921 175.328 -0.075 0.000 1.193 256 H CA -0.131 55.872 56.048 -0.075 0.000 1.243 256 H CB 1.956 31.678 29.762 -0.067 0.000 1.751 256 H HN 0.765 nan 8.280 nan 0.000 0.567 257 G N 0.935 109.772 108.800 0.063 0.000 2.198 257 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 257 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 257 G C 0.987 175.862 174.900 -0.041 0.000 1.025 257 G CA 0.608 45.707 45.100 -0.002 0.000 0.769 257 G HN 0.528 nan 8.290 nan 0.000 0.507 258 L N -0.815 120.372 121.223 -0.061 0.000 2.109 258 L HA 0.140 4.480 4.340 -0.000 0.000 0.207 258 L C 1.678 178.496 176.870 -0.087 0.000 1.086 258 L CA 1.952 56.745 54.840 -0.078 0.000 0.760 258 L CB -0.155 41.859 42.059 -0.075 0.000 0.910 258 L HN 0.492 nan 8.230 nan 0.000 0.437 259 T N -3.863 110.653 114.554 -0.064 0.000 2.637 259 T HA 0.279 4.629 4.350 -0.000 0.000 0.303 259 T C -0.805 173.902 174.700 0.011 0.000 1.288 259 T CA -0.522 61.565 62.100 -0.022 0.000 1.040 259 T CB 2.128 71.078 68.868 0.137 0.000 1.644 259 T HN -0.126 nan 8.240 nan 0.000 0.480 260 T N -0.510 114.098 114.554 0.090 0.000 2.896 260 T HA 0.331 4.681 4.350 -0.000 0.000 0.297 260 T C -0.128 174.697 174.700 0.209 0.000 1.108 260 T CA -0.550 61.612 62.100 0.103 0.000 1.004 260 T CB 1.487 70.399 68.868 0.074 0.000 1.159 260 T HN 0.513 nan 8.240 nan 0.000 0.499 261 D N 1.012 121.535 120.400 0.205 0.000 2.228 261 D HA -0.130 4.510 4.640 -0.000 0.000 0.203 261 D C 1.563 178.022 176.300 0.264 0.000 0.988 261 D CA 0.890 55.062 54.000 0.286 0.000 0.864 261 D CB 0.335 41.278 40.800 0.238 0.000 0.928 261 D HN 0.586 nan 8.370 nan 0.000 0.469 262 E N 1.489 121.803 120.200 0.191 0.000 2.046 262 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 262 E C 1.604 178.326 176.600 0.203 0.000 0.982 262 E CA 0.891 57.384 56.400 0.155 0.000 0.800 262 E CB 0.197 29.958 29.700 0.103 0.000 0.756 262 E HN 0.245 nan 8.360 nan 0.000 0.449 263 K N -0.561 119.987 120.400 0.247 0.000 2.305 263 K HA -0.026 4.294 4.320 -0.000 0.000 0.199 263 K C 0.765 177.699 176.600 0.555 0.000 1.047 263 K CA -0.094 56.386 56.287 0.322 0.000 0.976 263 K CB 0.053 32.685 32.500 0.220 0.000 0.765 263 K HN -0.033 nan 8.250 nan 0.000 0.474 264 F N 3.686 123.847 119.950 0.352 0.000 2.661 264 F HA 0.036 4.563 4.527 -0.000 0.000 0.356 264 F C 0.497 176.426 175.800 0.216 0.000 1.244 264 F CA -0.666 57.505 58.000 0.285 0.000 1.290 264 F CB -0.833 38.271 39.000 0.173 0.000 1.677 264 F HN -0.074 nan 8.300 nan 0.000 0.649 265 T N 0.478 115.074 114.554 0.070 0.000 2.770 265 T HA 0.272 4.622 4.350 -0.000 0.000 0.281 265 T C 0.116 174.689 174.700 -0.212 0.000 0.981 265 T CA -0.974 61.143 62.100 0.028 0.000 0.955 265 T CB 0.735 69.670 68.868 0.113 0.000 1.060 265 T HN 0.579 nan 8.240 nan 0.000 0.531 266 E N -0.168 119.936 120.200 -0.159 0.000 2.392 266 E HA 0.497 4.847 4.350 -0.000 0.000 0.264 266 E C 0.406 176.909 176.600 -0.162 0.000 1.024 266 E CA -0.827 55.443 56.400 -0.216 0.000 0.903 266 E CB 0.055 29.665 29.700 -0.149 0.000 0.963 266 E HN 1.128 nan 8.360 nan 0.000 0.432 267 G N 0.676 109.374 108.800 -0.170 0.000 2.341 267 G HA2 0.197 4.157 3.960 -0.000 0.000 0.293 267 G HA3 0.197 4.157 3.960 -0.000 0.000 0.293 267 G C -1.322 173.420 174.900 -0.263 0.000 1.298 267 G CA -0.571 44.385 45.100 -0.240 0.000 0.868 267 G HN 0.492 nan 8.290 nan 0.000 0.540 268 V N 0.729 120.440 119.914 -0.340 0.000 2.407 268 V HA 0.626 4.746 4.120 -0.000 0.000 0.278 268 V C -0.637 175.263 176.094 -0.324 0.000 1.037 268 V CA -0.357 61.795 62.300 -0.246 0.000 0.900 268 V CB 0.604 32.332 31.823 -0.159 0.000 0.983 268 V HN 0.577 nan 8.190 nan 0.000 0.459 269 Y N 3.182 123.277 120.300 -0.342 0.000 2.549 269 Y HA 0.721 5.271 4.550 -0.000 0.000 0.339 269 Y C 0.312 176.075 175.900 -0.227 0.000 1.053 269 Y CA -1.011 56.914 58.100 -0.292 0.000 1.105 269 Y CB 1.793 39.868 38.460 -0.641 0.000 1.258 269 Y HN 0.508 nan 8.280 nan 0.000 0.478 270 R N 1.353 121.787 120.500 -0.110 0.000 2.483 270 R HA 0.686 5.026 4.340 -0.000 0.000 0.303 270 R C -2.380 173.917 176.300 -0.004 0.000 0.987 270 R CA -0.514 55.419 56.100 -0.279 0.000 0.881 270 R CB 1.152 30.782 30.300 -1.116 0.000 1.177 270 R HN 0.573 nan 8.270 nan 0.000 0.451 271 V N 4.288 124.254 119.914 0.086 0.000 2.347 271 V HA 0.286 4.406 4.120 -0.000 0.000 0.280 271 V C -0.155 175.954 176.094 0.026 0.000 1.021 271 V CA -0.498 61.855 62.300 0.089 0.000 0.847 271 V CB 1.341 33.248 31.823 0.139 0.000 0.990 271 V HN 0.745 nan 8.190 nan 0.000 0.444 272 E N 5.394 125.596 120.200 0.003 0.000 2.145 272 E HA 0.525 4.875 4.350 -0.000 0.000 0.270 272 E C -1.376 175.185 176.600 -0.065 0.000 0.906 272 E CA -0.634 55.729 56.400 -0.061 0.000 0.761 272 E CB 1.319 30.943 29.700 -0.127 0.000 1.116 272 E HN 0.617 nan 8.360 nan 0.000 0.408 273 L N 3.921 125.106 121.223 -0.063 0.000 2.282 273 L HA 0.262 4.602 4.340 -0.000 0.000 0.288 273 L C 0.044 176.896 176.870 -0.029 0.000 1.033 273 L CA -0.844 53.949 54.840 -0.078 0.000 0.807 273 L CB 1.243 43.224 42.059 -0.130 0.000 1.209 273 L HN 0.539 nan 8.230 nan 0.000 0.423 274 D N 1.944 122.329 120.400 -0.024 0.000 2.498 274 D HA 0.003 4.643 4.640 -0.000 0.000 0.229 274 D C 1.370 177.691 176.300 0.034 0.000 1.188 274 D CA -0.085 53.936 54.000 0.035 0.000 1.028 274 D CB 0.717 41.531 40.800 0.023 0.000 1.087 274 D HN 0.658 nan 8.370 nan 0.000 0.510 275 T N -0.003 114.588 114.554 0.062 0.000 2.942 275 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 275 T C 1.793 176.641 174.700 0.246 0.000 1.062 275 T CA 0.574 62.730 62.100 0.094 0.000 1.139 275 T CB 0.057 69.011 68.868 0.143 0.000 0.883 275 T HN 0.253 nan 8.240 nan 0.000 0.468 276 K N 1.197 121.731 120.400 0.225 0.000 2.032 276 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 276 K C 2.547 179.256 176.600 0.183 0.000 1.048 276 K CA 1.641 58.060 56.287 0.219 0.000 0.927 276 K CB -0.357 32.224 32.500 0.135 0.000 0.712 276 K HN 0.328 nan 8.250 nan 0.000 0.441 277 S N -0.089 115.687 115.700 0.126 0.000 2.382 277 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 277 S C 1.557 176.201 174.600 0.073 0.000 1.027 277 S CA 1.213 59.465 58.200 0.086 0.000 0.991 277 S CB -0.441 62.796 63.200 0.061 0.000 0.823 277 S HN 0.433 nan 8.310 nan 0.000 0.469 278 Y N 0.754 120.999 120.300 -0.093 0.000 2.097 278 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 278 Y C 1.960 177.731 175.900 -0.214 0.000 1.152 278 Y CA 1.736 59.690 58.100 -0.242 0.000 1.136 278 Y CB -0.363 37.818 38.460 -0.466 0.000 0.975 278 Y HN 0.277 nan 8.280 nan 0.000 0.498 279 W N 0.738 122.056 121.300 0.030 0.000 2.381 279 W HA -0.131 4.529 4.660 0.000 0.000 0.301 279 W C 2.338 178.816 176.519 -0.068 0.000 1.205 279 W CA 0.608 57.917 57.345 -0.060 0.000 1.285 279 W CB -0.168 29.331 29.460 0.066 0.000 1.133 279 W HN -0.163 nan 8.180 nan 0.000 0.521 280 K N 0.519 121.030 120.400 0.185 0.000 2.074 280 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 280 K C 2.079 178.703 176.600 0.039 0.000 1.048 280 K CA 1.641 57.989 56.287 0.101 0.000 0.926 280 K CB -1.175 31.372 32.500 0.078 0.000 0.713 280 K HN 0.193 nan 8.250 nan 0.000 0.444 281 A N 1.009 123.822 122.820 -0.013 0.000 2.070 281 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 281 A C 1.981 179.530 177.584 -0.058 0.000 1.159 281 A CA 1.077 53.086 52.037 -0.047 0.000 0.656 281 A CB -0.448 18.502 19.000 -0.083 0.000 0.800 281 A HN 0.236 nan 8.150 nan 0.000 0.453 282 L N -1.728 119.459 121.223 -0.060 0.000 2.607 282 L HA 0.278 4.618 4.340 -0.000 0.000 0.228 282 L C 1.536 178.426 176.870 0.034 0.000 1.123 282 L CA 0.444 55.266 54.840 -0.030 0.000 0.890 282 L CB -0.199 41.840 42.059 -0.034 0.000 1.103 282 L HN 0.517 nan 8.230 nan 0.000 0.468 283 G N 1.046 109.871 108.800 0.043 0.000 2.141 283 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 283 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 283 G C 0.110 175.052 174.900 0.071 0.000 0.982 283 G CA -0.211 44.919 45.100 0.049 0.000 0.662 283 G HN 0.286 nan 8.290 nan 0.000 0.527 284 I N 1.201 121.838 120.570 0.112 0.000 2.460 284 I HA 0.456 4.626 4.170 -0.000 0.000 0.298 284 I C 0.178 176.362 176.117 0.113 0.000 0.989 284 I CA -0.705 60.664 61.300 0.115 0.000 1.173 284 I CB 2.030 40.119 38.000 0.147 0.000 1.338 284 I HN 0.015 nan 8.210 nan 0.000 0.456 285 S N 7.170 122.914 115.700 0.074 0.000 2.543 285 S HA 0.315 4.785 4.470 -0.000 0.000 0.299 285 S C -2.024 172.566 174.600 -0.017 0.000 1.125 285 S CA -1.123 57.105 58.200 0.047 0.000 1.098 285 S CB 0.179 63.407 63.200 0.047 0.000 1.063 285 S HN 0.455 nan 8.310 nan 0.000 0.493 286 P HA 0.148 nan 4.420 nan 0.000 0.274 286 P C 0.555 177.608 177.300 -0.411 0.000 1.260 286 P CA -0.551 62.391 63.100 -0.263 0.000 0.793 286 P CB 0.644 32.316 31.700 -0.045 0.000 1.048 287 F N 0.329 119.770 119.950 -0.849 0.000 2.179 287 F HA 0.024 4.551 4.527 -0.000 0.000 0.292 287 F C 1.120 176.612 175.800 -0.514 0.000 1.089 287 F CA 0.850 58.337 58.000 -0.856 0.000 1.295 287 F CB -0.772 37.550 39.000 -1.130 0.000 1.041 287 F HN 0.287 nan 8.300 nan 0.000 0.487 288 H N 0.661 119.665 119.070 -0.109 0.000 2.652 288 H HA 0.118 4.674 4.556 -0.000 0.000 0.349 288 H C 1.206 176.428 175.328 -0.176 0.000 1.099 288 H CA -0.036 55.934 56.048 -0.129 0.000 1.417 288 H CB 0.657 30.493 29.762 0.124 0.000 1.457 288 H HN 0.080 nan 8.280 nan 0.000 0.568 289 E N 1.902 121.983 120.200 -0.199 0.000 2.152 289 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 289 E C -0.417 176.142 176.600 -0.068 0.000 0.983 289 E CA 0.975 57.241 56.400 -0.223 0.000 0.818 289 E CB 0.207 29.649 29.700 -0.430 0.000 0.758 289 E HN 0.712 nan 8.360 nan 0.000 0.467 290 Y N -3.783 116.550 120.300 0.056 0.000 2.851 290 Y HA 0.559 5.109 4.550 -0.000 0.000 0.359 290 Y C -1.494 174.333 175.900 -0.121 0.000 1.231 290 Y CA -1.412 56.678 58.100 -0.017 0.000 1.106 290 Y CB 0.566 39.011 38.460 -0.026 0.000 1.409 290 Y HN -0.176 nan 8.280 nan 0.000 0.454 291 A N 1.089 123.914 122.820 0.007 0.000 2.331 291 A HA 0.745 5.065 4.320 -0.000 0.000 0.320 291 A C -1.068 176.504 177.584 -0.020 0.000 1.138 291 A CA -0.430 51.397 52.037 -0.351 0.000 0.790 291 A CB 1.072 19.498 19.000 -0.955 0.000 1.206 291 A HN 0.788 nan 8.150 nan 0.000 0.470 292 E N 0.915 121.172 120.200 0.096 0.000 2.293 292 E HA 0.668 5.018 4.350 -0.000 0.000 0.270 292 E C -1.609 175.067 176.600 0.127 0.000 0.879 292 E CA -0.911 55.547 56.400 0.098 0.000 0.756 292 E CB 2.157 31.920 29.700 0.106 0.000 1.208 292 E HN 0.229 nan 8.360 nan 0.000 0.428 293 V N 2.796 122.782 119.914 0.119 0.000 2.407 293 V HA 0.353 4.473 4.120 -0.000 0.000 0.291 293 V C -0.662 175.593 176.094 0.268 0.000 1.018 293 V CA -0.789 61.624 62.300 0.187 0.000 0.842 293 V CB 1.550 33.471 31.823 0.163 0.000 0.996 293 V HN 0.631 nan 8.190 nan 0.000 0.426 294 V N 6.657 126.739 119.914 0.280 0.000 2.448 294 V HA 0.742 4.862 4.120 -0.000 0.000 0.295 294 V C -0.527 175.814 176.094 0.411 0.000 1.025 294 V CA -0.500 61.971 62.300 0.286 0.000 0.859 294 V CB 1.268 33.229 31.823 0.230 0.000 0.988 294 V HN 0.832 nan 8.190 nan 0.000 0.431 295 F N 1.090 121.136 119.950 0.160 0.000 2.693 295 F HA 0.713 5.240 4.527 -0.000 0.000 0.309 295 F C -0.542 175.333 175.800 0.125 0.000 1.129 295 F CA -0.933 57.144 58.000 0.127 0.000 0.948 295 F CB 1.349 40.412 39.000 0.105 0.000 1.315 295 F HN 0.220 nan 8.300 nan 0.000 0.447 296 T N 2.313 116.954 114.554 0.145 0.000 2.771 296 T HA 0.740 5.090 4.350 -0.000 0.000 0.291 296 T C -0.139 174.605 174.700 0.073 0.000 0.954 296 T CA -0.050 62.059 62.100 0.016 0.000 1.045 296 T CB 0.873 69.765 68.868 0.040 0.000 0.917 296 T HN 0.925 nan 8.240 nan 0.000 0.484 297 A N 3.433 126.183 122.820 -0.116 0.000 2.337 297 A HA 0.669 4.989 4.320 -0.000 0.000 0.331 297 A C 0.756 178.192 177.584 -0.248 0.000 1.137 297 A CA -0.828 51.056 52.037 -0.255 0.000 0.807 297 A CB 0.371 18.939 19.000 -0.719 0.000 1.250 297 A HN 0.797 nan 8.150 nan 0.000 0.468 298 N N 0.476 119.102 118.700 -0.123 0.000 2.650 298 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 298 N C 0.687 176.071 175.510 -0.210 0.000 1.155 298 N CA 1.486 54.383 53.050 -0.256 0.000 0.747 298 N CB -0.777 37.248 38.487 -0.770 0.000 1.132 298 N HN 0.900 nan 8.380 nan 0.000 0.564 299 D N -0.339 120.017 120.400 -0.073 0.000 2.123 299 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 299 D C 1.596 177.893 176.300 -0.006 0.000 0.992 299 D CA 2.111 56.089 54.000 -0.038 0.000 0.833 299 D CB -0.540 40.257 40.800 -0.004 0.000 0.954 299 D HN 0.474 nan 8.370 nan 0.000 0.455 300 S N -0.064 115.648 115.700 0.020 0.000 2.400 300 S HA 0.376 4.846 4.470 -0.000 0.000 0.170 300 S C 1.336 175.973 174.600 0.061 0.000 0.917 300 S CA 0.140 58.364 58.200 0.040 0.000 1.028 300 S CB -0.796 62.432 63.200 0.045 0.000 0.810 300 S HN 0.447 nan 8.310 nan 0.000 0.504 301 G N 0.149 108.991 108.800 0.070 0.000 2.471 301 G HA2 0.564 4.524 3.960 -0.000 0.000 0.332 301 G HA3 0.564 4.524 3.960 -0.000 0.000 0.332 301 G C -1.539 173.436 174.900 0.123 0.000 1.176 301 G CA -0.758 44.417 45.100 0.125 0.000 0.949 301 G HN 0.550 nan 8.290 nan 0.000 0.488 302 H N 0.753 119.871 119.070 0.080 0.000 3.014 302 H HA 0.342 4.898 4.556 0.000 0.000 0.266 302 H C 0.738 176.140 175.328 0.124 0.000 1.455 302 H CA -0.049 56.082 56.048 0.138 0.000 1.402 302 H CB 0.114 29.950 29.762 0.123 0.000 1.626 302 H HN 0.288 nan 8.280 nan 0.000 0.520 303 R N 0.327 120.937 120.500 0.182 0.000 2.603 303 R HA 0.423 4.763 4.340 -0.000 0.000 0.231 303 R C -0.353 176.032 176.300 0.142 0.000 1.263 303 R CA -0.715 55.374 56.100 -0.020 0.000 1.102 303 R CB 0.640 30.808 30.300 -0.218 0.000 1.527 303 R HN 0.597 nan 8.270 nan 0.000 0.554 304 H N -0.417 118.615 119.070 -0.063 0.000 2.467 304 H HA 0.295 4.851 4.556 -0.000 0.000 0.326 304 H C -0.954 174.273 175.328 -0.169 0.000 1.094 304 H CA -0.590 55.465 56.048 0.012 0.000 1.253 304 H CB 0.981 30.746 29.762 0.006 0.000 1.439 304 H HN 0.343 nan 8.280 nan 0.000 0.479 305 Y N 1.206 121.582 120.300 0.126 0.000 2.377 305 Y HA 0.298 4.848 4.550 -0.000 0.000 0.339 305 Y C 0.222 176.074 175.900 -0.082 0.000 1.011 305 Y CA -0.739 57.365 58.100 0.007 0.000 1.093 305 Y CB 2.071 40.544 38.460 0.022 0.000 1.201 305 Y HN 0.515 nan 8.280 nan 0.000 0.455 306 T N 5.093 119.659 114.554 0.020 0.000 2.847 306 T HA 0.453 4.803 4.350 -0.000 0.000 0.291 306 T C -0.747 173.909 174.700 -0.073 0.000 0.998 306 T CA -0.513 61.562 62.100 -0.041 0.000 0.967 306 T CB 0.326 69.169 68.868 -0.041 0.000 0.954 306 T HN 0.249 nan 8.240 nan 0.000 0.441 307 I N 3.518 124.031 120.570 -0.094 0.000 2.304 307 I HA 0.557 4.727 4.170 -0.000 0.000 0.291 307 I C 0.551 176.624 176.117 -0.074 0.000 1.018 307 I CA -0.910 60.329 61.300 -0.102 0.000 1.260 307 I CB 0.373 38.313 38.000 -0.100 0.000 1.390 307 I HN 0.637 nan 8.210 nan 0.000 0.475 308 A N 5.707 128.494 122.820 -0.054 0.000 2.324 308 A HA 0.925 5.245 4.320 -0.000 0.000 0.330 308 A C -0.314 177.260 177.584 -0.016 0.000 1.165 308 A CA -0.491 51.522 52.037 -0.040 0.000 0.813 308 A CB 1.362 20.345 19.000 -0.029 0.000 1.197 308 A HN 0.811 nan 8.150 nan 0.000 0.484 309 A N 1.433 124.241 122.820 -0.019 0.000 2.398 309 A HA 0.653 4.973 4.320 -0.000 0.000 0.301 309 A C -1.426 176.171 177.584 0.023 0.000 1.041 309 A CA -0.404 51.642 52.037 0.014 0.000 0.711 309 A CB 1.206 20.191 19.000 -0.024 0.000 1.240 309 A HN 1.494 nan 8.150 nan 0.000 0.420 310 L N 3.276 124.549 121.223 0.084 0.000 2.305 310 L HA 0.708 5.048 4.340 -0.000 0.000 0.284 310 L C -1.179 175.804 176.870 0.188 0.000 1.013 310 L CA -0.304 54.599 54.840 0.104 0.000 0.819 310 L CB 0.886 43.003 42.059 0.097 0.000 1.227 310 L HN 0.616 nan 8.230 nan 0.000 0.417 311 L N 4.061 125.418 121.223 0.222 0.000 2.334 311 L HA 0.734 5.074 4.340 -0.000 0.000 0.276 311 L C 0.024 177.266 176.870 0.620 0.000 1.014 311 L CA -0.424 54.668 54.840 0.421 0.000 0.815 311 L CB 1.785 44.072 42.059 0.379 0.000 1.268 311 L HN 0.587 nan 8.230 nan 0.000 0.428 312 S N 1.277 117.298 115.700 0.535 0.000 2.595 312 S HA 0.443 4.913 4.470 -0.000 0.000 0.281 312 S C -2.096 172.366 174.600 -0.231 0.000 1.117 312 S CA -0.907 57.404 58.200 0.183 0.000 0.873 312 S CB 2.485 65.756 63.200 0.118 0.000 1.108 312 S HN 0.348 nan 8.310 nan 0.000 0.477 313 P HA -0.064 nan 4.420 nan 0.000 0.216 313 P C 0.061 177.199 177.300 -0.270 0.000 1.153 313 P CA 1.429 64.002 63.100 -0.878 0.000 0.858 313 P CB 0.071 31.453 31.700 -0.529 0.000 0.789 314 Y N -1.869 118.346 120.300 -0.141 0.000 2.636 314 Y HA 0.480 5.030 4.550 -0.000 0.000 0.260 314 Y C 0.610 176.546 175.900 0.060 0.000 1.177 314 Y CA -0.097 57.971 58.100 -0.052 0.000 1.209 314 Y CB 0.501 38.868 38.460 -0.155 0.000 1.166 314 Y HN -0.170 nan 8.280 nan 0.000 0.531 315 S N 0.140 116.016 115.700 0.294 0.000 2.558 315 S HA 0.621 5.091 4.470 -0.000 0.000 0.277 315 S C -1.881 172.908 174.600 0.315 0.000 1.143 315 S CA -0.541 57.816 58.200 0.260 0.000 0.865 315 S CB 0.659 63.925 63.200 0.109 0.000 1.102 315 S HN 0.209 nan 8.310 nan 0.000 0.454 316 Y N 0.172 120.529 120.300 0.095 0.000 2.581 316 Y HA 0.819 5.369 4.550 0.000 0.000 0.337 316 Y C -0.840 175.074 175.900 0.024 0.000 1.108 316 Y CA -0.674 57.461 58.100 0.058 0.000 1.033 316 Y CB 1.087 39.560 38.460 0.022 0.000 1.318 316 Y HN 0.741 nan 8.280 nan 0.000 0.459 317 S N 1.087 116.896 115.700 0.182 0.000 2.536 317 S HA 0.772 5.242 4.470 -0.000 0.000 0.287 317 S C -1.167 173.527 174.600 0.156 0.000 1.101 317 S CA -0.516 57.732 58.200 0.081 0.000 0.950 317 S CB 1.952 65.178 63.200 0.043 0.000 1.056 317 S HN 1.091 nan 8.310 nan 0.000 0.481 318 T N 1.496 116.122 114.554 0.121 0.000 2.876 318 T HA 0.765 5.115 4.350 -0.000 0.000 0.289 318 T C -1.107 173.620 174.700 0.044 0.000 1.014 318 T CA -0.184 61.976 62.100 0.099 0.000 0.986 318 T CB 1.617 70.565 68.868 0.133 0.000 1.021 318 T HN 0.813 nan 8.240 nan 0.000 0.458 319 T N 2.623 117.186 114.554 0.016 0.000 2.909 319 T HA 0.768 5.118 4.350 -0.000 0.000 0.299 319 T C -1.000 173.681 174.700 -0.033 0.000 1.073 319 T CA -0.661 61.437 62.100 -0.004 0.000 0.999 319 T CB 1.620 70.487 68.868 -0.002 0.000 1.098 319 T HN 0.871 nan 8.240 nan 0.000 0.477 320 A N 1.787 124.581 122.820 -0.044 0.000 2.330 320 A HA 0.793 5.113 4.320 -0.000 0.000 0.327 320 A C -0.783 176.768 177.584 -0.055 0.000 1.155 320 A CA -0.647 51.347 52.037 -0.073 0.000 0.803 320 A CB 0.947 19.886 19.000 -0.102 0.000 1.208 320 A HN 0.668 nan 8.150 nan 0.000 0.477 321 V N 3.430 123.307 119.914 -0.062 0.000 2.349 321 V HA 0.322 4.442 4.120 -0.000 0.000 0.284 321 V C -0.496 175.539 176.094 -0.098 0.000 1.014 321 V CA -0.470 61.793 62.300 -0.060 0.000 0.826 321 V CB 1.286 33.084 31.823 -0.042 0.000 1.009 321 V HN 0.619 nan 8.190 nan 0.000 0.431 322 V N 4.670 124.501 119.914 -0.137 0.000 2.333 322 V HA 0.394 4.514 4.120 -0.000 0.000 0.274 322 V C 0.575 176.558 176.094 -0.185 0.000 1.028 322 V CA -0.353 61.787 62.300 -0.267 0.000 0.851 322 V CB 1.629 33.263 31.823 -0.314 0.000 1.000 322 V HN 0.959 nan 8.190 nan 0.000 0.456 323 S N 4.585 120.189 115.700 -0.160 0.000 2.562 323 S HA 0.398 4.868 4.470 -0.000 0.000 0.275 323 S C -0.024 174.496 174.600 -0.134 0.000 1.281 323 S CA -0.936 57.205 58.200 -0.098 0.000 1.045 323 S CB 0.669 63.855 63.200 -0.024 0.000 0.962 323 S HN 0.669 nan 8.310 nan 0.000 0.503 324 N N 4.087 122.728 118.700 -0.099 0.000 2.454 324 N HA 0.135 4.875 4.740 -0.000 0.000 0.260 324 N C -1.320 174.119 175.510 -0.118 0.000 1.218 324 N CA -1.170 51.824 53.050 -0.093 0.000 0.904 324 N CB 0.435 38.887 38.487 -0.058 0.000 1.065 324 N HN 0.587 nan 8.380 nan 0.000 0.462 325 P HA -0.113 nan 4.420 nan 0.000 0.222 325 P C 1.009 178.264 177.300 -0.075 0.000 1.153 325 P CA 0.918 63.939 63.100 -0.131 0.000 0.798 325 P CB 0.709 32.360 31.700 -0.082 0.000 0.796 326 Q N 0.095 119.866 119.800 -0.049 0.000 2.013 326 Q HA 0.033 4.373 4.340 -0.000 0.000 0.195 326 Q C 0.845 176.829 176.000 -0.027 0.000 0.974 326 Q CA 1.172 56.958 55.803 -0.029 0.000 0.826 326 Q CB 0.183 28.909 28.738 -0.019 0.000 0.895 326 Q HN 0.226 nan 8.270 nan 0.000 0.448 327 N N 0.000 118.683 118.700 -0.028 0.000 1.763 327 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 327 N CA 0.000 53.038 53.050 -0.021 0.000 0.885 327 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 327 N HN 0.000 nan 8.380 nan 0.000 0.667