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 1fbu_1_A DATA FIRST_RESID 195 DATA SEQUENCE PAFVNKLWSM VNDKSNEKFI HWSTSGESIV VPNRERFVQE VLPKYFKHSN DATA SEQUENCE FASFVRQLNM YGWHKVQDVK SGSMLSNNDS RWEFENERH 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 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P C 0.000 177.334 177.300 0.057 0.000 1.155 195 P CA 0.000 63.170 63.100 0.117 0.000 0.800 195 P CB 0.000 31.766 31.700 0.110 0.000 0.726 196 A N 0.471 123.343 122.820 0.088 0.000 1.902 196 A HA -0.083 4.238 4.320 0.003 0.000 0.217 196 A C 1.950 179.566 177.584 0.053 0.000 1.181 196 A CA 1.682 53.761 52.037 0.069 0.000 0.623 196 A CB -0.893 18.168 19.000 0.102 0.000 0.818 196 A HN 0.214 nan 8.150 nan 0.000 0.443 197 F N 0.900 120.810 119.950 -0.066 0.000 2.075 197 F HA -0.153 4.376 4.527 0.003 0.000 0.297 197 F C 2.249 177.880 175.800 -0.282 0.000 1.113 197 F CA 1.987 59.927 58.000 -0.099 0.000 1.218 197 F CB -0.497 38.364 39.000 -0.232 0.000 0.984 197 F HN 0.023 nan 8.300 nan 0.000 0.472 198 V N 1.101 120.712 119.914 -0.505 0.000 2.282 198 V HA -0.393 3.729 4.120 0.003 0.000 0.249 198 V C 2.040 177.828 176.094 -0.509 0.000 1.057 198 V CA 2.520 64.440 62.300 -0.633 0.000 1.032 198 V CB -1.152 30.498 31.823 -0.288 0.000 0.645 198 V HN 0.433 nan 8.190 nan 0.000 0.447 199 N N -0.364 118.210 118.700 -0.210 0.000 2.166 199 N HA -0.191 4.551 4.740 0.003 0.000 0.186 199 N C 1.893 177.298 175.510 -0.175 0.000 1.019 199 N CA 1.175 54.179 53.050 -0.075 0.000 0.856 199 N CB -0.160 38.320 38.487 -0.012 0.000 0.993 199 N HN 0.506 nan 8.380 nan 0.000 0.426 200 K N 0.533 120.753 120.400 -0.299 0.000 2.103 200 K HA -0.077 4.245 4.320 0.003 0.000 0.204 200 K C 1.952 178.240 176.600 -0.519 0.000 1.052 200 K CA 0.520 56.580 56.287 -0.380 0.000 0.945 200 K CB -0.101 32.085 32.500 -0.525 0.000 0.722 200 K HN 0.082 nan 8.250 nan 0.000 0.443 201 L N 0.130 120.925 121.223 -0.713 0.000 2.017 201 L HA -0.143 4.198 4.340 0.003 0.000 0.208 201 L C 1.682 178.163 176.870 -0.648 0.000 1.073 201 L CA 1.782 56.105 54.840 -0.862 0.000 0.745 201 L CB -0.451 40.757 42.059 -1.418 0.000 0.894 201 L HN 0.261 nan 8.230 nan 0.000 0.432 202 W N -1.286 119.847 121.300 -0.277 0.000 2.418 202 W HA -0.097 4.565 4.660 0.003 0.000 0.292 202 W C 2.947 179.376 176.519 -0.149 0.000 1.213 202 W CA 0.601 57.851 57.345 -0.158 0.000 1.283 202 W CB -0.535 28.888 29.460 -0.062 0.000 1.119 202 W HN 0.204 nan 8.180 nan 0.000 0.542 203 S N 0.586 116.290 115.700 0.006 0.000 2.399 203 S HA -0.245 4.227 4.470 0.003 0.000 0.231 203 S C 1.804 176.298 174.600 -0.177 0.000 1.022 203 S CA 1.692 59.876 58.200 -0.026 0.000 0.983 203 S CB -0.280 62.913 63.200 -0.013 0.000 0.803 203 S HN 0.317 nan 8.310 nan 0.000 0.480 204 M N 0.317 119.630 119.600 -0.479 0.000 2.191 204 M HA 0.017 4.499 4.480 0.003 0.000 0.262 204 M C 1.867 178.047 176.300 -0.200 0.000 1.083 204 M CA 1.470 56.383 55.300 -0.645 0.000 1.154 204 M CB -0.159 31.922 32.600 -0.865 0.000 1.344 204 M HN 0.233 nan 8.290 nan 0.000 0.431 205 V N 1.288 121.119 119.914 -0.137 0.000 2.427 205 V HA -0.197 3.925 4.120 0.003 0.000 0.248 205 V C 1.395 177.551 176.094 0.104 0.000 1.051 205 V CA 1.496 63.759 62.300 -0.061 0.000 1.048 205 V CB -0.938 30.780 31.823 -0.175 0.000 0.666 205 V HN 0.515 nan 8.190 nan 0.000 0.456 206 N N 0.189 119.004 118.700 0.192 0.000 2.313 206 N HA 0.038 4.780 4.740 0.003 0.000 0.207 206 N C 0.114 175.716 175.510 0.152 0.000 1.141 206 N CA 0.215 53.402 53.050 0.228 0.000 0.830 206 N CB 0.011 38.643 38.487 0.242 0.000 1.008 206 N HN 0.429 nan 8.380 nan 0.000 0.481 207 D N 1.017 121.491 120.400 0.124 0.000 2.427 207 D HA 0.056 4.698 4.640 0.003 0.000 0.226 207 D C 1.089 177.464 176.300 0.125 0.000 1.076 207 D CA -0.356 53.715 54.000 0.118 0.000 0.849 207 D CB 1.051 41.930 40.800 0.131 0.000 1.052 207 D HN 0.163 nan 8.370 nan 0.000 0.515 208 K N 1.276 121.743 120.400 0.112 0.000 2.362 208 K HA -0.180 4.142 4.320 0.003 0.000 0.202 208 K C 1.301 177.962 176.600 0.102 0.000 1.045 208 K CA 1.431 57.779 56.287 0.102 0.000 0.936 208 K CB -0.133 32.412 32.500 0.075 0.000 0.747 208 K HN 0.219 nan 8.250 nan 0.000 0.467 209 S N 0.627 116.396 115.700 0.114 0.000 2.474 209 S HA -0.048 4.424 4.470 0.003 0.000 0.235 209 S C 1.190 175.900 174.600 0.183 0.000 0.997 209 S CA 0.619 58.895 58.200 0.126 0.000 0.949 209 S CB -0.242 63.030 63.200 0.120 0.000 0.766 209 S HN 0.381 nan 8.310 nan 0.000 0.517 210 N N 1.170 119.993 118.700 0.206 0.000 2.236 210 N HA 0.113 4.855 4.740 0.003 0.000 0.196 210 N C 1.270 176.922 175.510 0.237 0.000 1.114 210 N CA 0.584 53.815 53.050 0.302 0.000 0.859 210 N CB 0.106 38.760 38.487 0.277 0.000 0.982 210 N HN 0.593 nan 8.380 nan 0.000 0.493 211 E N 2.347 122.631 120.200 0.140 0.000 2.136 211 E HA -0.253 4.099 4.350 0.003 0.000 0.208 211 E C 1.686 178.320 176.600 0.057 0.000 1.035 211 E CA 1.619 58.076 56.400 0.095 0.000 0.838 211 E CB -0.035 29.676 29.700 0.018 0.000 0.748 211 E HN 0.234 nan 8.360 nan 0.000 0.459 212 K N -1.529 118.775 120.400 -0.160 0.000 2.288 212 K HA -0.081 4.241 4.320 0.003 0.000 0.201 212 K C 1.044 177.377 176.600 -0.444 0.000 1.048 212 K CA 1.116 57.168 56.287 -0.392 0.000 0.956 212 K CB -0.054 32.014 32.500 -0.719 0.000 0.746 212 K HN 0.210 nan 8.250 nan 0.000 0.461 213 F N -0.133 119.921 119.950 0.175 0.000 2.694 213 F HA 0.343 4.872 4.527 0.003 0.000 0.292 213 F C 0.628 176.504 175.800 0.125 0.000 1.121 213 F CA -0.212 57.897 58.000 0.182 0.000 1.352 213 F CB 0.682 39.822 39.000 0.234 0.000 1.107 213 F HN -0.147 nan 8.300 nan 0.000 0.597 214 I N 0.666 121.374 120.570 0.230 0.000 2.741 214 I HA 0.248 4.420 4.170 0.003 0.000 0.288 214 I C -1.595 174.542 176.117 0.033 0.000 1.482 214 I CA -0.437 60.863 61.300 0.000 0.000 1.050 214 I CB 1.472 39.457 38.000 -0.026 0.000 1.388 214 I HN 0.162 nan 8.210 nan 0.000 0.428 215 H N 2.783 121.834 119.070 -0.032 0.000 3.003 215 H HA 0.251 4.809 4.556 0.003 0.000 0.327 215 H C -2.067 173.256 175.328 -0.008 0.000 1.353 215 H CA -0.968 55.074 56.048 -0.010 0.000 1.142 215 H CB 0.508 30.313 29.762 0.071 0.000 1.864 215 H HN 0.596 nan 8.280 nan 0.000 0.529 216 W N 2.402 123.862 121.300 0.267 0.000 2.181 216 W HA 0.258 4.920 4.660 0.003 0.000 0.335 216 W C 0.921 177.623 176.519 0.305 0.000 1.310 216 W CA 0.241 57.716 57.345 0.217 0.000 1.226 216 W CB 0.853 30.417 29.460 0.172 0.000 1.155 216 W HN 0.630 nan 8.180 nan 0.000 0.565 217 S N 0.941 116.935 115.700 0.490 0.000 2.572 217 S HA 0.088 4.560 4.470 0.003 0.000 0.279 217 S C 0.837 175.615 174.600 0.297 0.000 1.341 217 S CA -0.185 58.231 58.200 0.360 0.000 1.043 217 S CB 1.341 64.697 63.200 0.260 0.000 0.887 217 S HN 0.536 nan 8.310 nan 0.000 0.516 218 T N 1.812 116.501 114.554 0.224 0.000 2.668 218 T HA -0.034 4.317 4.350 0.003 0.000 0.262 218 T C 1.066 175.834 174.700 0.113 0.000 1.045 218 T CA 1.556 63.739 62.100 0.139 0.000 1.152 218 T CB -0.575 68.350 68.868 0.095 0.000 0.864 218 T HN 0.929 nan 8.240 nan 0.000 0.419 219 S N 0.837 116.603 115.700 0.110 0.000 2.567 219 S HA 0.688 5.160 4.470 0.003 0.000 0.262 219 S C 0.110 174.772 174.600 0.104 0.000 1.237 219 S CA -0.288 57.964 58.200 0.087 0.000 1.093 219 S CB 0.812 64.051 63.200 0.065 0.000 1.095 219 S HN 0.779 nan 8.310 nan 0.000 0.489 220 G N 1.973 110.843 108.800 0.117 0.000 2.369 220 G HA2 0.230 4.192 3.960 0.003 0.000 0.293 220 G HA3 0.230 4.192 3.960 0.003 0.000 0.293 220 G C -1.353 173.659 174.900 0.187 0.000 1.301 220 G CA -0.931 44.251 45.100 0.137 0.000 0.913 220 G HN 0.396 nan 8.290 nan 0.000 0.540 221 E N 0.148 120.483 120.200 0.226 0.000 3.388 221 E HA 0.424 4.776 4.350 0.003 0.000 0.214 221 E C 0.340 177.258 176.600 0.528 0.000 1.040 221 E CA 0.033 56.624 56.400 0.318 0.000 1.327 221 E CB 0.865 30.691 29.700 0.209 0.000 1.243 221 E HN 0.674 nan 8.360 nan 0.000 0.444 222 S N -0.470 115.539 115.700 0.514 0.000 2.677 222 S HA 0.611 5.083 4.470 0.003 0.000 0.304 222 S C -0.125 174.716 174.600 0.402 0.000 1.108 222 S CA -0.871 57.642 58.200 0.521 0.000 0.944 222 S CB 1.460 64.862 63.200 0.336 0.000 1.127 222 S HN 0.124 nan 8.310 nan 0.000 0.511 223 I N 1.571 122.266 120.570 0.209 0.000 2.359 223 I HA 0.454 4.626 4.170 0.003 0.000 0.294 223 I C -1.038 175.086 176.117 0.012 0.000 0.987 223 I CA -0.918 60.308 61.300 -0.123 0.000 1.225 223 I CB 1.790 39.519 38.000 -0.451 0.000 1.366 223 I HN 0.393 nan 8.210 nan 0.000 0.466 224 V N 7.134 126.958 119.914 -0.151 0.000 2.495 224 V HA 0.353 4.474 4.120 0.003 0.000 0.298 224 V C -0.147 175.800 176.094 -0.245 0.000 1.031 224 V CA -0.700 61.492 62.300 -0.181 0.000 0.871 224 V CB 2.079 33.737 31.823 -0.275 0.000 0.988 224 V HN 0.374 nan 8.190 nan 0.000 0.432 225 V N 7.450 127.316 119.914 -0.080 0.000 2.275 225 V HA 0.246 4.368 4.120 0.003 0.000 0.272 225 V C -1.622 174.475 176.094 0.006 0.000 1.028 225 V CA -1.290 60.956 62.300 -0.090 0.000 0.810 225 V CB 1.427 33.195 31.823 -0.093 0.000 1.043 225 V HN 0.737 nan 8.190 nan 0.000 0.453 226 P HA -0.113 nan 4.420 nan 0.000 0.216 226 P C 0.481 177.832 177.300 0.084 0.000 1.153 226 P CA 1.260 64.393 63.100 0.054 0.000 0.858 226 P CB 0.246 31.993 31.700 0.079 0.000 0.789 227 N N -1.567 117.198 118.700 0.107 0.000 2.549 227 N HA 0.085 4.827 4.740 0.003 0.000 0.281 227 N C 0.710 176.270 175.510 0.082 0.000 1.084 227 N CA -0.388 52.725 53.050 0.105 0.000 0.862 227 N CB 1.000 39.561 38.487 0.123 0.000 1.333 227 N HN -0.242 nan 8.380 nan 0.000 0.523 228 R N 2.658 123.141 120.500 -0.029 0.000 2.094 228 R HA -0.187 4.155 4.340 0.003 0.000 0.239 228 R C 0.528 176.722 176.300 -0.177 0.000 1.137 228 R CA 2.083 58.008 56.100 -0.292 0.000 0.943 228 R CB 0.208 30.129 30.300 -0.631 0.000 0.850 228 R HN 0.453 nan 8.270 nan 0.000 0.433 229 E N -0.037 120.098 120.200 -0.107 0.000 2.085 229 E HA -0.150 4.202 4.350 0.003 0.000 0.194 229 E C 2.164 178.753 176.600 -0.018 0.000 0.994 229 E CA 1.202 57.561 56.400 -0.068 0.000 0.801 229 E CB -0.071 29.609 29.700 -0.034 0.000 0.743 229 E HN 0.247 nan 8.360 nan 0.000 0.453 230 R N -0.269 120.266 120.500 0.059 0.000 2.075 230 R HA -0.072 4.270 4.340 0.003 0.000 0.232 230 R C 2.294 178.605 176.300 0.018 0.000 1.126 230 R CA 0.898 57.055 56.100 0.095 0.000 0.963 230 R CB -0.909 29.561 30.300 0.284 0.000 0.858 230 R HN 0.286 nan 8.270 nan 0.000 0.435 231 F N 1.405 121.332 119.950 -0.039 0.000 2.102 231 F HA -0.186 4.342 4.527 0.002 0.000 0.298 231 F C 2.095 177.796 175.800 -0.166 0.000 1.105 231 F CA 1.209 59.153 58.000 -0.093 0.000 1.239 231 F CB -0.340 38.643 39.000 -0.029 0.000 0.991 231 F HN -0.276 nan 8.300 nan 0.000 0.474 232 V N 0.369 120.153 119.914 -0.216 0.000 2.515 232 V HA -0.290 3.831 4.120 0.003 0.000 0.250 232 V C 2.265 178.198 176.094 -0.268 0.000 1.058 232 V CA 2.171 64.298 62.300 -0.289 0.000 1.064 232 V CB -0.766 30.988 31.823 -0.115 0.000 0.675 232 V HN 0.420 nan 8.190 nan 0.000 0.461 233 Q N -0.730 118.940 119.800 -0.216 0.000 2.020 233 Q HA -0.130 4.212 4.340 0.003 0.000 0.198 233 Q C 2.377 178.219 176.000 -0.263 0.000 0.974 233 Q CA 1.352 57.040 55.803 -0.191 0.000 0.829 233 Q CB -0.059 28.600 28.738 -0.131 0.000 0.894 233 Q HN 0.554 nan 8.270 nan 0.000 0.433 234 E N -0.399 119.565 120.200 -0.394 0.000 2.140 234 E HA -0.036 4.316 4.350 0.003 0.000 0.191 234 E C 2.032 178.345 176.600 -0.479 0.000 0.973 234 E CA 0.802 56.898 56.400 -0.507 0.000 0.829 234 E CB 0.307 29.447 29.700 -0.933 0.000 0.781 234 E HN 0.145 nan 8.360 nan 0.000 0.466 235 V N 0.889 120.484 119.914 -0.531 0.000 2.690 235 V HA -0.057 4.064 4.120 0.003 0.000 0.240 235 V C 2.281 178.186 176.094 -0.314 0.000 1.078 235 V CA 0.352 62.442 62.300 -0.352 0.000 1.102 235 V CB -0.308 31.368 31.823 -0.245 0.000 0.800 235 V HN 0.087 nan 8.190 nan 0.000 0.479 236 L N 1.241 122.099 121.223 -0.608 0.000 2.043 236 L HA -0.113 4.229 4.340 0.003 0.000 0.212 236 L C -0.353 176.446 176.870 -0.119 0.000 1.075 236 L CA 2.615 57.219 54.840 -0.393 0.000 0.752 236 L CB -1.559 40.186 42.059 -0.523 0.000 0.891 236 L HN 0.265 nan 8.230 nan 0.000 0.432 237 P HA -0.142 nan 4.420 nan 0.000 0.225 237 P C 1.185 178.390 177.300 -0.158 0.000 1.148 237 P CA 1.383 64.413 63.100 -0.117 0.000 0.779 237 P CB 0.003 31.623 31.700 -0.133 0.000 0.780 238 K N -2.169 118.089 120.400 -0.237 0.000 2.243 238 K HA -0.026 4.296 4.320 0.003 0.000 0.201 238 K C 1.264 177.494 176.600 -0.616 0.000 1.051 238 K CA 1.186 57.216 56.287 -0.428 0.000 0.970 238 K CB -0.123 32.043 32.500 -0.555 0.000 0.755 238 K HN 0.271 nan 8.250 nan 0.000 0.465 239 Y N -1.458 118.686 120.300 -0.261 0.000 2.581 239 Y HA 0.207 4.758 4.550 0.002 0.000 0.271 239 Y C 0.171 175.664 175.900 -0.679 0.000 1.100 239 Y CA -0.316 57.494 58.100 -0.483 0.000 1.281 239 Y CB 0.728 38.826 38.460 -0.604 0.000 1.237 239 Y HN -0.191 nan 8.280 nan 0.000 0.514 240 F N 2.019 121.997 119.950 0.046 0.000 2.532 240 F HA 0.376 4.904 4.527 0.001 0.000 0.365 240 F C -0.257 175.545 175.800 0.003 0.000 1.112 240 F CA -1.612 56.412 58.000 0.039 0.000 1.082 240 F CB 0.705 39.743 39.000 0.064 0.000 1.319 240 F HN -0.376 nan 8.300 nan 0.000 0.457 241 K N 1.300 121.779 120.400 0.132 0.000 2.295 241 K HA 0.069 4.391 4.320 0.003 0.000 0.270 241 K C 0.536 177.250 176.600 0.191 0.000 1.011 241 K CA -0.215 56.133 56.287 0.101 0.000 0.953 241 K CB 0.141 32.673 32.500 0.054 0.000 0.956 241 K HN 0.820 nan 8.250 nan 0.000 0.477 242 H N -0.620 118.465 119.070 0.024 0.000 2.591 242 H HA -0.213 4.345 4.556 0.003 0.000 0.325 242 H C -0.888 174.463 175.328 0.037 0.000 1.096 242 H CA 0.424 56.485 56.048 0.021 0.000 1.108 242 H CB -0.419 29.354 29.762 0.019 0.000 1.590 242 H HN 0.526 nan 8.280 nan 0.000 0.399 243 S N 0.604 116.381 115.700 0.128 0.000 2.661 243 S HA 0.600 5.072 4.470 0.003 0.000 0.285 243 S C -0.816 173.802 174.600 0.030 0.000 1.138 243 S CA -0.231 57.993 58.200 0.040 0.000 0.855 243 S CB 1.735 64.979 63.200 0.073 0.000 1.136 243 S HN 0.727 nan 8.310 nan 0.000 0.484 244 N N -0.045 118.661 118.700 0.010 0.000 2.697 244 N HA 0.373 5.114 4.740 0.003 0.000 0.272 244 N C 0.136 175.701 175.510 0.092 0.000 1.381 244 N CA -0.766 52.312 53.050 0.046 0.000 0.797 244 N CB 0.530 39.044 38.487 0.046 0.000 1.523 244 N HN 0.439 nan 8.380 nan 0.000 0.518 245 F N 1.012 120.943 119.950 -0.032 0.000 2.134 245 F HA -0.012 4.517 4.527 0.004 0.000 0.299 245 F C 2.527 178.329 175.800 0.002 0.000 1.097 245 F CA 1.934 59.933 58.000 -0.001 0.000 1.264 245 F CB -0.533 38.422 39.000 -0.075 0.000 1.001 245 F HN 0.761 nan 8.300 nan 0.000 0.479 246 A N -1.218 121.613 122.820 0.019 0.000 1.902 246 A HA -0.215 4.106 4.320 0.003 0.000 0.217 246 A C 2.383 179.879 177.584 -0.146 0.000 1.181 246 A CA 1.974 53.964 52.037 -0.078 0.000 0.623 246 A CB -1.402 17.602 19.000 0.007 0.000 0.818 246 A HN 0.429 nan 8.150 nan 0.000 0.443 247 S N -1.584 114.049 115.700 -0.111 0.000 2.368 247 S HA -0.154 4.318 4.470 0.003 0.000 0.225 247 S C 1.765 176.217 174.600 -0.247 0.000 1.030 247 S CA 1.561 59.667 58.200 -0.157 0.000 0.999 247 S CB -0.530 62.598 63.200 -0.121 0.000 0.844 247 S HN 0.584 nan 8.310 nan 0.000 0.459 248 F N 2.223 121.936 119.950 -0.395 0.000 2.102 248 F HA -0.054 4.475 4.527 0.003 0.000 0.298 248 F C 2.099 177.588 175.800 -0.519 0.000 1.105 248 F CA 1.632 59.342 58.000 -0.484 0.000 1.239 248 F CB -0.744 38.017 39.000 -0.398 0.000 0.991 248 F HN 0.069 nan 8.300 nan 0.000 0.474 249 V N 1.132 120.666 119.914 -0.635 0.000 2.490 249 V HA -0.270 3.852 4.120 0.003 0.000 0.250 249 V C 2.579 178.408 176.094 -0.442 0.000 1.061 249 V CA 2.121 64.046 62.300 -0.626 0.000 1.064 249 V CB -0.859 30.692 31.823 -0.453 0.000 0.670 249 V HN 0.358 nan 8.190 nan 0.000 0.461 250 R N -0.145 120.139 120.500 -0.360 0.000 2.096 250 R HA -0.194 4.148 4.340 0.003 0.000 0.235 250 R C 2.300 178.370 176.300 -0.383 0.000 1.127 250 R CA 1.725 57.659 56.100 -0.278 0.000 0.968 250 R CB -0.143 30.030 30.300 -0.211 0.000 0.861 250 R HN 0.574 nan 8.270 nan 0.000 0.440 251 Q N 0.144 119.584 119.800 -0.600 0.000 2.123 251 Q HA -0.073 4.269 4.340 0.003 0.000 0.199 251 Q C 2.246 177.790 176.000 -0.760 0.000 0.966 251 Q CA 1.228 56.520 55.803 -0.851 0.000 0.845 251 Q CB 0.036 27.853 28.738 -1.535 0.000 0.907 251 Q HN 0.372 nan 8.270 nan 0.000 0.439 252 L N 0.709 121.473 121.223 -0.765 0.000 2.042 252 L HA -0.244 4.097 4.340 0.003 0.000 0.210 252 L C 1.830 178.574 176.870 -0.209 0.000 1.076 252 L CA 1.323 55.899 54.840 -0.440 0.000 0.749 252 L CB -0.474 41.108 42.059 -0.795 0.000 0.893 252 L HN 0.352 nan 8.230 nan 0.000 0.432 253 N N -0.439 118.096 118.700 -0.274 0.000 2.223 253 N HA -0.167 4.575 4.740 0.003 0.000 0.185 253 N C 1.871 177.273 175.510 -0.180 0.000 1.016 253 N CA 1.003 53.914 53.050 -0.232 0.000 0.863 253 N CB -0.077 38.369 38.487 -0.068 0.000 0.983 253 N HN 0.356 nan 8.380 nan 0.000 0.429 254 M N -0.320 119.151 119.600 -0.215 0.000 2.374 254 M HA -0.120 4.361 4.480 0.003 0.000 0.264 254 M C 0.491 176.535 176.300 -0.426 0.000 1.067 254 M CA 1.306 56.417 55.300 -0.315 0.000 1.103 254 M CB -0.018 32.325 32.600 -0.428 0.000 1.402 254 M HN 0.206 nan 8.290 nan 0.000 0.444 255 Y N -0.358 119.890 120.300 -0.088 0.000 2.658 255 Y HA 0.348 4.899 4.550 0.002 0.000 0.276 255 Y C 1.450 177.361 175.900 0.018 0.000 1.167 255 Y CA 0.246 58.367 58.100 0.035 0.000 1.230 255 Y CB 0.146 38.704 38.460 0.163 0.000 1.144 255 Y HN 0.415 nan 8.280 nan 0.000 0.529 256 G N -1.371 107.404 108.800 -0.043 0.000 2.175 256 G HA2 -0.279 3.683 3.960 0.003 0.000 0.244 256 G HA3 -0.279 3.683 3.960 0.003 0.000 0.244 256 G C -0.274 174.367 174.900 -0.432 0.000 0.982 256 G CA -0.482 44.505 45.100 -0.188 0.000 0.641 256 G HN 0.294 nan 8.290 nan 0.000 0.527 257 W N 1.989 123.094 121.300 -0.325 0.000 2.361 257 W HA 0.774 5.435 4.660 0.002 0.000 0.309 257 W C 0.589 176.854 176.519 -0.424 0.000 1.122 257 W CA -0.454 56.741 57.345 -0.250 0.000 1.208 257 W CB 0.715 30.053 29.460 -0.202 0.000 1.246 257 W HN 0.113 nan 8.180 nan 0.000 0.490 258 H N 1.320 120.625 119.070 0.392 0.000 2.797 258 H HA 0.280 4.838 4.556 0.003 0.000 0.372 258 H C -0.573 175.000 175.328 0.409 0.000 1.168 258 H CA -1.340 54.921 56.048 0.355 0.000 1.163 258 H CB 2.054 31.915 29.762 0.166 0.000 1.778 258 H HN 0.257 nan 8.280 nan 0.000 0.551 259 K N 1.523 122.176 120.400 0.421 0.000 2.401 259 K HA 0.187 4.509 4.320 0.003 0.000 0.278 259 K C -0.487 176.118 176.600 0.008 0.000 1.018 259 K CA -0.298 56.019 56.287 0.051 0.000 0.981 259 K CB 0.511 32.972 32.500 -0.065 0.000 0.933 259 K HN 0.212 nan 8.250 nan 0.000 0.477 260 V N 4.873 124.739 119.914 -0.080 0.000 2.607 260 V HA 0.020 4.142 4.120 0.003 0.000 0.289 260 V C 0.054 176.084 176.094 -0.106 0.000 1.053 260 V CA -0.533 61.740 62.300 -0.045 0.000 0.996 260 V CB 1.267 33.076 31.823 -0.023 0.000 0.995 260 V HN 0.880 nan 8.190 nan 0.000 0.476 261 Q N 2.250 122.007 119.800 -0.071 0.000 2.274 261 Q HA 0.147 4.489 4.340 0.003 0.000 0.280 261 Q C -0.805 175.138 176.000 -0.095 0.000 1.047 261 Q CA -0.325 55.425 55.803 -0.088 0.000 0.907 261 Q CB 0.110 28.815 28.738 -0.056 0.000 1.171 261 Q HN 0.755 nan 8.270 nan 0.000 0.381 262 D N 2.237 122.560 120.400 -0.128 0.000 2.372 262 D HA 0.214 4.856 4.640 0.003 0.000 0.243 262 D C -0.615 175.641 176.300 -0.074 0.000 1.121 262 D CA -0.446 53.485 54.000 -0.115 0.000 0.898 262 D CB 0.960 41.670 40.800 -0.150 0.000 1.202 262 D HN 0.365 nan 8.370 nan 0.000 0.428 263 V N 2.459 122.340 119.914 -0.055 0.000 2.498 263 V HA 0.096 4.218 4.120 0.003 0.000 0.279 263 V C 0.402 176.475 176.094 -0.036 0.000 1.048 263 V CA -0.647 61.631 62.300 -0.037 0.000 0.967 263 V CB 0.909 32.718 31.823 -0.024 0.000 0.988 263 V HN 0.384 nan 8.190 nan 0.000 0.473 264 K N 3.271 123.653 120.400 -0.031 0.000 2.349 264 K HA 0.343 4.665 4.320 0.003 0.000 0.288 264 K C 0.037 176.626 176.600 -0.019 0.000 1.058 264 K CA 0.133 56.404 56.287 -0.027 0.000 0.953 264 K CB 1.015 33.501 32.500 -0.023 0.000 0.997 264 K HN 0.660 nan 8.250 nan 0.000 0.477 265 S N 1.086 116.776 115.700 -0.017 0.000 2.541 265 S HA 0.623 5.095 4.470 0.003 0.000 0.283 265 S C 0.574 175.170 174.600 -0.008 0.000 1.196 265 S CA -0.057 58.136 58.200 -0.011 0.000 1.062 265 S CB 1.429 64.624 63.200 -0.010 0.000 1.009 265 S HN 0.878 nan 8.310 nan 0.000 0.502 266 G N 2.399 111.196 108.800 -0.006 0.000 2.633 266 G HA2 -0.297 3.665 3.960 0.003 0.000 0.263 266 G HA3 -0.297 3.665 3.960 0.003 0.000 0.263 266 G C 0.946 175.843 174.900 -0.004 0.000 1.310 266 G CA 0.149 45.247 45.100 -0.004 0.000 0.914 266 G HN 1.300 nan 8.290 nan 0.000 0.569 267 S N -1.249 114.450 115.700 -0.003 0.000 2.481 267 S HA 0.066 4.538 4.470 0.003 0.000 0.231 267 S C 1.997 176.595 174.600 -0.003 0.000 0.996 267 S CA 1.890 60.089 58.200 -0.003 0.000 0.942 267 S CB 0.041 63.240 63.200 -0.002 0.000 0.768 267 S HN 0.499 nan 8.310 nan 0.000 0.520 268 M N 0.895 120.493 119.600 -0.004 0.000 2.495 268 M HA 0.398 4.880 4.480 0.003 0.000 0.237 268 M C 0.401 176.697 176.300 -0.007 0.000 1.131 268 M CA 0.085 55.383 55.300 -0.004 0.000 1.032 268 M CB -0.968 31.630 32.600 -0.003 0.000 1.513 268 M HN 0.323 nan 8.290 nan 0.000 0.488 269 L N 1.349 122.567 121.223 -0.008 0.000 3.678 269 L HA -0.229 4.113 4.340 0.003 0.000 0.425 269 L C 0.327 177.189 176.870 -0.015 0.000 1.240 269 L CA 0.032 54.865 54.840 -0.012 0.000 0.876 269 L CB -2.440 39.612 42.059 -0.012 0.000 1.766 269 L HN 0.411 nan 8.230 nan 0.000 0.917 270 S N -0.857 114.835 115.700 -0.013 0.000 2.601 270 S HA 0.620 5.092 4.470 0.003 0.000 0.271 270 S C -0.100 174.486 174.600 -0.023 0.000 1.305 270 S CA -0.577 57.614 58.200 -0.015 0.000 1.022 270 S CB 2.658 65.853 63.200 -0.009 0.000 0.940 270 S HN 0.391 nan 8.310 nan 0.000 0.525 271 N N 0.645 119.328 118.700 -0.028 0.000 2.336 271 N HA 0.276 5.018 4.740 0.003 0.000 0.290 271 N C -1.765 173.723 175.510 -0.035 0.000 1.058 271 N CA -0.481 52.543 53.050 -0.043 0.000 0.865 271 N CB 1.545 39.992 38.487 -0.067 0.000 1.581 271 N HN 0.679 nan 8.380 nan 0.000 0.480 272 N N 2.260 120.939 118.700 -0.034 0.000 2.415 272 N HA 0.052 4.794 4.740 0.003 0.000 0.250 272 N C 0.137 175.633 175.510 -0.023 0.000 1.127 272 N CA 0.074 53.116 53.050 -0.013 0.000 0.945 272 N CB 0.695 39.182 38.487 -0.001 0.000 1.196 272 N HN 0.678 nan 8.380 nan 0.000 0.499 273 D N 1.622 122.022 120.400 -0.000 0.000 2.309 273 D HA -0.056 4.586 4.640 0.003 0.000 0.212 273 D C 0.728 177.123 176.300 0.158 0.000 0.968 273 D CA 1.096 55.111 54.000 0.024 0.000 0.882 273 D CB 0.403 41.241 40.800 0.063 0.000 0.918 273 D HN 0.441 nan 8.370 nan 0.000 0.503 274 S N -0.872 114.912 115.700 0.139 0.000 2.558 274 S HA 0.056 4.528 4.470 0.003 0.000 0.217 274 S C 0.893 175.650 174.600 0.261 0.000 0.975 274 S CA -0.296 58.019 58.200 0.192 0.000 0.912 274 S CB 0.174 63.426 63.200 0.087 0.000 0.776 274 S HN 0.210 nan 8.310 nan 0.000 0.526 275 R N 0.639 121.238 120.500 0.165 0.000 2.229 275 R HA 0.259 4.601 4.340 0.003 0.000 0.328 275 R C -1.965 174.377 176.300 0.070 0.000 1.009 275 R CA -0.418 55.757 56.100 0.125 0.000 0.864 275 R CB 0.484 30.797 30.300 0.022 0.000 1.085 275 R HN 0.117 nan 8.270 nan 0.000 0.453 276 W N 2.904 124.139 121.300 -0.108 0.000 2.656 276 W HA 0.352 5.014 4.660 0.003 0.000 0.327 276 W C -0.394 175.904 176.519 -0.369 0.000 1.041 276 W CA -0.554 56.648 57.345 -0.239 0.000 1.229 276 W CB 1.714 31.104 29.460 -0.116 0.000 1.397 276 W HN 0.503 nan 8.180 nan 0.000 0.479 277 E N 2.473 122.464 120.200 -0.348 0.000 2.222 277 E HA 0.599 4.951 4.350 0.003 0.000 0.267 277 E C -1.659 174.729 176.600 -0.354 0.000 0.884 277 E CA -0.680 55.585 56.400 -0.224 0.000 0.764 277 E CB 1.342 30.992 29.700 -0.083 0.000 1.169 277 E HN 0.227 nan 8.360 nan 0.000 0.413 278 F N 1.842 121.905 119.950 0.189 0.000 2.520 278 F HA 0.431 4.960 4.527 0.004 0.000 0.322 278 F C 0.264 176.339 175.800 0.458 0.000 1.103 278 F CA -0.715 57.462 58.000 0.295 0.000 0.926 278 F CB 1.888 41.047 39.000 0.264 0.000 1.154 278 F HN 0.313 nan 8.300 nan 0.000 0.453 279 E N 0.765 121.311 120.200 0.577 0.000 2.299 279 E HA 0.304 4.656 4.350 0.003 0.000 0.265 279 E C -1.370 175.269 176.600 0.064 0.000 0.911 279 E CA -1.283 55.344 56.400 0.378 0.000 0.789 279 E CB 2.478 32.305 29.700 0.211 0.000 1.246 279 E HN 0.483 nan 8.360 nan 0.000 0.427 280 N N 0.551 118.993 118.700 -0.429 0.000 2.473 280 N HA 0.042 4.784 4.740 0.003 0.000 0.291 280 N C 0.278 175.622 175.510 -0.276 0.000 1.083 280 N CA -0.032 52.551 53.050 -0.779 0.000 0.951 280 N CB 0.980 38.671 38.487 -1.327 0.000 1.164 280 N HN 0.414 nan 8.380 nan 0.000 0.480 281 E N 1.745 121.847 120.200 -0.164 0.000 2.209 281 E HA -0.161 4.191 4.350 0.003 0.000 0.196 281 E C 0.134 176.694 176.600 -0.067 0.000 0.993 281 E CA 0.574 56.950 56.400 -0.040 0.000 0.819 281 E CB 0.005 29.715 29.700 0.016 0.000 0.745 281 E HN 0.458 nan 8.360 nan 0.000 0.477 282 R N -2.069 118.360 120.500 -0.119 0.000 4.039 282 R HA -0.206 4.136 4.340 0.003 0.000 0.385 282 R C 0.235 176.515 176.300 -0.033 0.000 0.241 282 R CA 1.545 57.601 56.100 -0.073 0.000 1.241 282 R CB -1.789 28.483 30.300 -0.045 0.000 1.110 282 R HN 0.537 nan 8.270 nan 0.000 0.508 283 H N 0.000 119.061 119.070 -0.015 0.000 2.539 283 H HA 0.000 4.558 4.556 0.003 0.000 0.296 283 H CA 0.000 nan 56.048 nan 0.000 1.023 283 H CB 0.000 nan 29.762 nan 0.000 1.292 283 H HN 0.000 nan 8.280 nan 0.000 0.496