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 1qoh_1_G DATA FIRST_RESID 201 DATA SEQUENCE AXDcAKGKIE FSKYNEDNTF TVKVSGREYW TNRWNLQPLL QSAQLTGMTV DATA SEQUENCE TIISNTcSSG SGFAEVQFN 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 201 A HA 0.000 nan 4.320 nan 0.000 0.000 201 A C 0.000 177.530 177.584 -0.091 0.000 0.000 201 A CA 0.000 52.002 52.037 -0.059 0.000 0.000 201 A CB 0.000 18.973 19.000 -0.045 0.000 0.000 204 c N 1.066 119.544 118.600 -0.204 0.000 2.453 204 c HA 0.490 5.060 4.570 -0.000 0.000 0.277 204 c C 1.243 175.234 174.090 -0.165 0.000 1.262 204 c CA 0.887 57.099 56.329 -0.195 0.000 1.718 204 c CB -0.606 41.691 42.510 -0.354 0.000 2.031 204 c HN 0.687 nan 8.230 nan 0.000 0.480 205 A N -0.630 122.031 122.820 -0.265 0.000 2.587 205 A HA 0.741 5.061 4.320 -0.000 0.000 0.293 205 A C -0.992 176.476 177.584 -0.193 0.000 1.087 205 A CA -0.460 51.474 52.037 -0.171 0.000 0.692 205 A CB 1.174 20.103 19.000 -0.118 0.000 1.291 205 A HN 0.326 nan 8.150 nan 0.000 0.407 206 K N 0.525 120.849 120.400 -0.127 0.000 2.553 206 K HA 0.607 4.927 4.320 -0.000 0.000 0.250 206 K C -0.319 176.231 176.600 -0.084 0.000 0.953 206 K CA 0.303 56.518 56.287 -0.120 0.000 0.800 206 K CB 1.859 34.300 32.500 -0.099 0.000 1.243 206 K HN 2.112 nan 8.250 nan 0.000 0.435 207 G N 2.283 111.034 108.800 -0.082 0.000 2.345 207 G HA2 0.091 4.051 3.960 -0.000 0.000 0.285 207 G HA3 0.091 4.051 3.960 -0.000 0.000 0.285 207 G C -1.728 173.146 174.900 -0.042 0.000 1.297 207 G CA -0.940 44.130 45.100 -0.050 0.000 0.875 207 G HN 0.329 nan 8.290 nan 0.000 0.506 208 K N -0.031 120.356 120.400 -0.020 0.000 2.154 208 K HA 0.477 4.797 4.320 -0.000 0.000 0.264 208 K C 0.269 176.862 176.600 -0.012 0.000 1.008 208 K CA -0.471 55.815 56.287 -0.002 0.000 0.937 208 K CB 1.226 33.734 32.500 0.014 0.000 1.002 208 K HN 0.437 nan 8.250 nan 0.000 0.469 209 I N 2.267 122.841 120.570 0.007 0.000 2.379 209 I HA -0.033 4.137 4.170 -0.000 0.000 0.290 209 I C 1.832 177.952 176.117 0.004 0.000 1.063 209 I CA 0.155 61.450 61.300 -0.009 0.000 1.351 209 I CB 0.579 38.605 38.000 0.043 0.000 1.410 209 I HN 0.674 nan 8.210 nan 0.000 0.505 210 E N 6.562 126.735 120.200 -0.044 0.000 2.047 210 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 210 E C -0.261 176.426 176.600 0.146 0.000 0.987 210 E CA 1.177 57.591 56.400 0.023 0.000 0.799 210 E CB 0.391 30.083 29.700 -0.015 0.000 0.752 210 E HN 0.547 nan 8.360 nan 0.000 0.449 211 F N -1.621 118.344 119.950 0.026 0.000 2.741 211 F HA 0.488 5.015 4.527 -0.000 0.000 0.311 211 F C -1.258 174.542 175.800 0.000 0.000 1.149 211 F CA -1.088 56.925 58.000 0.022 0.000 0.930 211 F CB 0.880 39.887 39.000 0.010 0.000 1.312 211 F HN -0.167 nan 8.300 nan 0.000 0.450 212 S N 1.065 116.987 115.700 0.370 0.000 2.599 212 S HA 0.818 5.288 4.470 -0.000 0.000 0.287 212 S C -1.522 173.145 174.600 0.112 0.000 1.105 212 S CA -0.902 57.339 58.200 0.068 0.000 0.899 212 S CB 2.375 65.581 63.200 0.010 0.000 1.100 212 S HN 1.064 nan 8.310 nan 0.000 0.482 213 K N 0.719 120.987 120.400 -0.219 0.000 2.535 213 K HA 0.359 4.679 4.320 -0.000 0.000 0.251 213 K C -2.258 174.270 176.600 -0.119 0.000 0.942 213 K CA -0.649 55.615 56.287 -0.038 0.000 0.798 213 K CB 1.711 34.276 32.500 0.108 0.000 1.267 213 K HN 0.766 nan 8.250 nan 0.000 0.434 214 Y N 4.362 124.697 120.300 0.058 0.000 2.327 214 Y HA 0.336 4.886 4.550 -0.000 0.000 0.336 214 Y C -0.476 175.505 175.900 0.135 0.000 1.035 214 Y CA -0.188 58.056 58.100 0.239 0.000 1.165 214 Y CB 0.729 39.386 38.460 0.328 0.000 1.181 214 Y HN 0.576 nan 8.280 nan 0.000 0.494 215 N N 4.220 122.833 118.700 -0.144 0.000 2.476 215 N HA 0.062 4.802 4.740 -0.000 0.000 0.276 215 N C 0.684 176.163 175.510 -0.052 0.000 1.204 215 N CA -0.411 52.604 53.050 -0.059 0.000 0.974 215 N CB 1.125 39.556 38.487 -0.094 0.000 1.204 215 N HN 0.857 nan 8.380 nan 0.000 0.543 216 E N 0.132 120.342 120.200 0.016 0.000 2.204 216 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 216 E C -0.123 176.480 176.600 0.006 0.000 0.989 216 E CA 1.099 57.529 56.400 0.050 0.000 0.824 216 E CB 0.078 29.798 29.700 0.033 0.000 0.756 216 E HN 0.554 nan 8.360 nan 0.000 0.477 217 D N -0.551 119.815 120.400 -0.057 0.000 2.324 217 D HA -0.062 4.578 4.640 -0.000 0.000 0.235 217 D C -0.008 176.247 176.300 -0.073 0.000 1.095 217 D CA 0.044 54.006 54.000 -0.064 0.000 0.871 217 D CB -0.093 40.647 40.800 -0.100 0.000 0.906 217 D HN 0.082 nan 8.370 nan 0.000 0.522 218 N N -0.690 117.926 118.700 -0.140 0.000 2.925 218 N HA -0.149 4.591 4.740 -0.000 0.000 0.244 218 N C -0.318 175.067 175.510 -0.208 0.000 1.000 218 N CA 1.363 54.278 53.050 -0.225 0.000 0.895 218 N CB -2.102 36.379 38.487 -0.010 0.000 1.119 218 N HN 0.627 nan 8.380 nan 0.000 0.569 219 T N -2.325 112.140 114.554 -0.148 0.000 2.902 219 T HA 0.651 5.001 4.350 -0.000 0.000 0.280 219 T C -0.185 174.554 174.700 0.064 0.000 0.992 219 T CA -0.614 61.515 62.100 0.047 0.000 1.015 219 T CB 1.850 70.783 68.868 0.109 0.000 1.044 219 T HN 0.115 nan 8.240 nan 0.000 0.520 220 F N 0.377 120.364 119.950 0.060 0.000 2.540 220 F HA 0.583 5.110 4.527 -0.000 0.000 0.317 220 F C -0.368 175.581 175.800 0.248 0.000 1.104 220 F CA -0.535 57.529 58.000 0.106 0.000 0.913 220 F CB 2.231 41.313 39.000 0.135 0.000 1.170 220 F HN 0.742 nan 8.300 nan 0.000 0.450 221 T N 5.349 119.785 114.554 -0.198 0.000 2.829 221 T HA 0.669 5.019 4.350 -0.000 0.000 0.280 221 T C -0.978 173.610 174.700 -0.187 0.000 0.999 221 T CA -0.574 61.526 62.100 0.000 0.000 0.983 221 T CB 1.482 70.386 68.868 0.060 0.000 0.968 221 T HN 0.556 nan 8.240 nan 0.000 0.446 222 V N 0.468 120.363 119.914 -0.033 0.000 2.962 222 V HA 0.776 4.896 4.120 -0.000 0.000 0.313 222 V C -0.828 175.108 176.094 -0.263 0.000 1.099 222 V CA -1.199 61.011 62.300 -0.149 0.000 0.971 222 V CB 2.082 33.913 31.823 0.014 0.000 1.028 222 V HN 0.802 nan 8.190 nan 0.000 0.430 223 K N 2.318 122.422 120.400 -0.493 0.000 2.394 223 K HA 0.784 5.104 4.320 -0.000 0.000 0.260 223 K C -1.770 174.683 176.600 -0.245 0.000 0.967 223 K CA -0.521 55.480 56.287 -0.476 0.000 0.855 223 K CB 1.887 33.829 32.500 -0.929 0.000 1.101 223 K HN 0.760 nan 8.250 nan 0.000 0.433 224 V N 2.830 122.683 119.914 -0.100 0.000 2.588 224 V HA 0.222 4.342 4.120 -0.000 0.000 0.304 224 V C 0.019 176.104 176.094 -0.015 0.000 1.042 224 V CA -0.835 61.428 62.300 -0.062 0.000 0.877 224 V CB 1.636 33.406 31.823 -0.088 0.000 0.996 224 V HN 0.986 nan 8.190 nan 0.000 0.425 225 S N 3.414 119.097 115.700 -0.028 0.000 3.614 225 S HA -0.203 4.267 4.470 -0.000 0.000 0.360 225 S C 1.450 176.044 174.600 -0.011 0.000 1.023 225 S CA 1.509 59.701 58.200 -0.013 0.000 1.114 225 S CB -1.302 61.894 63.200 -0.006 0.000 0.907 225 S HN 2.333 nan 8.310 nan 0.000 0.470 226 G N -0.234 108.549 108.800 -0.027 0.000 2.184 226 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 226 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 226 G C -0.026 174.839 174.900 -0.059 0.000 0.975 226 G CA 0.705 45.788 45.100 -0.029 0.000 0.642 226 G HN 0.737 nan 8.290 nan 0.000 0.536 227 R N 0.300 120.751 120.500 -0.082 0.000 2.732 227 R HA 0.604 4.944 4.340 -0.000 0.000 0.278 227 R C -0.478 175.616 176.300 -0.343 0.000 0.976 227 R CA -0.726 55.248 56.100 -0.210 0.000 0.963 227 R CB 1.435 31.606 30.300 -0.215 0.000 1.150 227 R HN 0.354 nan 8.270 nan 0.000 0.478 228 E N 1.529 121.445 120.200 -0.474 0.000 2.191 228 E HA 0.343 4.693 4.350 -0.000 0.000 0.274 228 E C -1.276 174.974 176.600 -0.582 0.000 0.948 228 E CA -0.522 55.654 56.400 -0.374 0.000 0.802 228 E CB 1.607 31.213 29.700 -0.157 0.000 1.137 228 E HN 0.368 nan 8.360 nan 0.000 0.397 229 Y N 1.255 121.560 120.300 0.008 0.000 2.534 229 Y HA 0.410 4.960 4.550 -0.000 0.000 0.345 229 Y C -0.575 175.519 175.900 0.323 0.000 1.031 229 Y CA -1.112 57.040 58.100 0.087 0.000 1.022 229 Y CB 1.362 39.723 38.460 -0.164 0.000 1.292 229 Y HN 0.515 nan 8.280 nan 0.000 0.459 230 W N 0.396 121.977 121.300 0.469 0.000 2.902 230 W HA 0.835 5.495 4.660 -0.000 0.000 0.346 230 W C -1.607 174.976 176.519 0.107 0.000 1.139 230 W CA -1.190 56.336 57.345 0.301 0.000 1.139 230 W CB 1.570 31.102 29.460 0.121 0.000 1.439 230 W HN 0.578 nan 8.180 nan 0.000 0.558 231 T N 0.771 115.361 114.554 0.061 0.000 2.923 231 T HA 0.231 4.581 4.350 -0.000 0.000 0.311 231 T C -0.058 174.696 174.700 0.089 0.000 1.183 231 T CA -0.458 61.420 62.100 -0.371 0.000 1.020 231 T CB 1.038 69.352 68.868 -0.923 0.000 1.165 231 T HN 0.512 nan 8.240 nan 0.000 0.482 232 N N 1.711 120.451 118.700 0.067 0.000 2.205 232 N HA 0.141 4.881 4.740 -0.000 0.000 0.201 232 N C 0.020 175.612 175.510 0.137 0.000 1.128 232 N CA -0.409 52.747 53.050 0.176 0.000 0.867 232 N CB 0.264 38.893 38.487 0.237 0.000 0.996 232 N HN 0.204 nan 8.380 nan 0.000 0.503 233 R N 1.972 122.478 120.500 0.010 0.000 2.351 233 R HA 0.020 4.360 4.340 -0.000 0.000 0.321 233 R C 0.783 177.060 176.300 -0.038 0.000 1.182 233 R CA -0.401 55.689 56.100 -0.017 0.000 1.011 233 R CB -0.614 29.608 30.300 -0.131 0.000 1.048 233 R HN 0.513 nan 8.270 nan 0.000 0.490 234 W N 3.796 125.086 121.300 -0.016 0.000 2.465 234 W HA -0.111 4.549 4.660 -0.000 0.000 0.268 234 W C 0.233 176.730 176.519 -0.035 0.000 1.242 234 W CA 0.153 57.489 57.345 -0.015 0.000 1.248 234 W CB -0.867 28.604 29.460 0.018 0.000 1.118 234 W HN 0.324 nan 8.180 nan 0.000 0.587 235 N N 1.858 119.872 118.700 -1.144 0.000 2.149 235 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 235 N C 1.935 177.196 175.510 -0.414 0.000 1.019 235 N CA 2.317 54.847 53.050 -0.866 0.000 0.857 235 N CB -0.989 37.132 38.487 -0.610 0.000 0.997 235 N HN 0.173 nan 8.380 nan 0.000 0.426 236 L N 0.628 121.688 121.223 -0.271 0.000 2.191 236 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 236 L C 2.203 178.988 176.870 -0.141 0.000 1.103 236 L CA 0.972 55.751 54.840 -0.102 0.000 0.769 236 L CB -0.397 41.654 42.059 -0.012 0.000 0.908 236 L HN 0.305 nan 8.230 nan 0.000 0.438 237 Q N 0.079 119.711 119.800 -0.281 0.000 2.045 237 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 237 Q C -0.454 175.321 176.000 -0.375 0.000 0.991 237 Q CA 2.113 57.572 55.803 -0.572 0.000 0.851 237 Q CB -1.040 27.400 28.738 -0.496 0.000 0.911 237 Q HN 0.474 nan 8.270 nan 0.000 0.418 238 P HA -0.141 nan 4.420 nan 0.000 0.217 238 P C 1.305 178.545 177.300 -0.100 0.000 1.151 238 P CA 1.193 64.218 63.100 -0.126 0.000 0.828 238 P CB -0.063 31.572 31.700 -0.109 0.000 0.788 239 L N -0.863 120.287 121.223 -0.123 0.000 2.017 239 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 239 L C 2.912 179.782 176.870 -0.000 0.000 1.073 239 L CA 1.357 56.101 54.840 -0.160 0.000 0.745 239 L CB -1.149 40.788 42.059 -0.204 0.000 0.894 239 L HN -0.106 nan 8.230 nan 0.000 0.432 240 L N -0.583 120.735 121.223 0.159 0.000 2.046 240 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 240 L C 2.767 179.795 176.870 0.264 0.000 1.077 240 L CA 1.360 56.398 54.840 0.329 0.000 0.747 240 L CB -0.496 41.810 42.059 0.411 0.000 0.896 240 L HN 0.391 nan 8.230 nan 0.000 0.432 241 Q N -0.234 119.670 119.800 0.174 0.000 2.084 241 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 241 Q C 2.298 178.370 176.000 0.120 0.000 0.978 241 Q CA 2.022 57.937 55.803 0.187 0.000 0.844 241 Q CB 0.095 28.919 28.738 0.143 0.000 0.898 241 Q HN 0.428 nan 8.270 nan 0.000 0.426 242 S N 0.802 116.535 115.700 0.054 0.000 2.353 242 S HA -0.223 4.247 4.470 -0.000 0.000 0.222 242 S C 2.051 176.680 174.600 0.049 0.000 1.035 242 S CA 1.188 59.400 58.200 0.019 0.000 1.025 242 S CB -0.577 62.593 63.200 -0.050 0.000 0.902 242 S HN 0.602 nan 8.310 nan 0.000 0.440 243 A N 1.250 124.119 122.820 0.082 0.000 1.917 243 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 243 A C 2.149 179.815 177.584 0.136 0.000 1.182 243 A CA 2.020 54.149 52.037 0.152 0.000 0.633 243 A CB -0.784 18.424 19.000 0.348 0.000 0.819 243 A HN 0.610 nan 8.150 nan 0.000 0.448 244 Q N -0.425 119.464 119.800 0.148 0.000 2.079 244 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 244 Q C 2.005 178.065 176.000 0.100 0.000 0.974 244 Q CA 1.449 57.331 55.803 0.130 0.000 0.840 244 Q CB -0.252 28.585 28.738 0.166 0.000 0.898 244 Q HN 0.685 nan 8.270 nan 0.000 0.430 245 L N 0.078 121.357 121.223 0.092 0.000 1.970 245 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 245 L C 2.436 179.339 176.870 0.054 0.000 1.071 245 L CA 1.859 56.740 54.840 0.069 0.000 0.751 245 L CB -0.771 41.322 42.059 0.057 0.000 0.889 245 L HN 0.259 nan 8.230 nan 0.000 0.432 246 T N -0.836 113.746 114.554 0.048 0.000 3.072 246 T HA 0.067 4.417 4.350 -0.000 0.000 0.266 246 T C 1.373 176.099 174.700 0.044 0.000 1.127 246 T CA 0.777 62.900 62.100 0.038 0.000 1.107 246 T CB -0.203 68.682 68.868 0.028 0.000 0.910 246 T HN 0.631 nan 8.240 nan 0.000 0.513 247 G N 1.895 110.729 108.800 0.056 0.000 2.160 247 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 247 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 247 G C 0.101 175.033 174.900 0.053 0.000 1.022 247 G CA -0.023 45.109 45.100 0.053 0.000 0.741 247 G HN 0.485 nan 8.290 nan 0.000 0.508 248 M N 0.560 120.203 119.600 0.072 0.000 2.240 248 M HA 0.242 4.722 4.480 -0.000 0.000 0.317 248 M C 0.814 177.155 176.300 0.068 0.000 1.087 248 M CA 0.694 56.044 55.300 0.083 0.000 1.176 248 M CB 0.221 32.907 32.600 0.142 0.000 1.439 248 M HN 0.109 nan 8.290 nan 0.000 0.452 249 T N 2.723 117.305 114.554 0.046 0.000 2.749 249 T HA 0.429 4.779 4.350 -0.000 0.000 0.295 249 T C -0.153 174.533 174.700 -0.023 0.000 0.936 249 T CA -0.756 61.347 62.100 0.005 0.000 1.060 249 T CB 0.079 68.943 68.868 -0.008 0.000 0.904 249 T HN 0.521 nan 8.240 nan 0.000 0.500 250 V N 1.651 121.516 119.914 -0.082 0.000 2.769 250 V HA 0.843 4.963 4.120 -0.000 0.000 0.312 250 V C -0.115 175.834 176.094 -0.243 0.000 1.058 250 V CA -0.734 61.437 62.300 -0.215 0.000 0.952 250 V CB 1.971 33.641 31.823 -0.255 0.000 1.019 250 V HN 0.737 nan 8.190 nan 0.000 0.445 251 T N 5.731 120.095 114.554 -0.317 0.000 2.815 251 T HA 0.564 4.914 4.350 -0.000 0.000 0.289 251 T C -0.363 174.105 174.700 -0.386 0.000 1.000 251 T CA -0.222 61.703 62.100 -0.292 0.000 0.958 251 T CB 0.819 69.558 68.868 -0.216 0.000 0.944 251 T HN 0.584 nan 8.240 nan 0.000 0.442 252 I N 4.403 124.680 120.570 -0.488 0.000 2.416 252 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 252 I C 0.217 176.050 176.117 -0.473 0.000 1.051 252 I CA -0.567 60.327 61.300 -0.676 0.000 1.375 252 I CB 0.402 37.733 38.000 -1.115 0.000 1.407 252 I HN 0.597 nan 8.210 nan 0.000 0.516 253 I N 5.335 125.714 120.570 -0.317 0.000 2.389 253 I HA 0.448 4.618 4.170 -0.000 0.000 0.288 253 I C 0.200 176.245 176.117 -0.120 0.000 0.999 253 I CA -0.085 61.102 61.300 -0.188 0.000 1.129 253 I CB 1.847 39.772 38.000 -0.125 0.000 1.288 253 I HN 0.627 nan 8.210 nan 0.000 0.444 254 S N 3.652 119.285 115.700 -0.113 0.000 2.661 254 S HA 0.353 4.823 4.470 -0.000 0.000 0.268 254 S C -0.118 174.455 174.600 -0.045 0.000 1.162 254 S CA -0.672 57.491 58.200 -0.061 0.000 0.817 254 S CB 1.458 64.627 63.200 -0.051 0.000 1.141 254 S HN 0.716 nan 8.310 nan 0.000 0.477 255 N N -0.149 118.537 118.700 -0.022 0.000 2.368 255 N HA 0.077 4.817 4.740 -0.000 0.000 0.176 255 N C -0.211 175.302 175.510 0.005 0.000 1.021 255 N CA 0.887 53.931 53.050 -0.010 0.000 0.888 255 N CB 0.235 38.719 38.487 -0.005 0.000 0.995 255 N HN 0.694 nan 8.380 nan 0.000 0.437 256 T N -1.865 112.701 114.554 0.020 0.000 2.772 256 T HA 0.360 4.710 4.350 -0.000 0.000 0.288 256 T C 0.261 175.011 174.700 0.084 0.000 0.994 256 T CA -0.803 61.325 62.100 0.047 0.000 0.951 256 T CB 1.216 70.120 68.868 0.059 0.000 0.933 256 T HN 0.037 nan 8.240 nan 0.000 0.447 257 c N 2.941 121.593 118.600 0.087 0.000 2.855 257 c HA 0.322 4.892 4.570 -0.000 0.000 0.279 257 c C 1.532 175.748 174.090 0.210 0.000 1.270 257 c CA -0.481 55.943 56.329 0.157 0.000 1.702 257 c CB -1.700 40.850 42.510 0.067 0.000 1.949 257 c HN 1.003 nan 8.230 nan 0.000 0.618 258 S N 0.716 116.485 115.700 0.115 0.000 2.564 258 S HA 0.265 4.735 4.470 -0.000 0.000 0.278 258 S C 0.115 174.681 174.600 -0.056 0.000 1.333 258 S CA -0.080 58.142 58.200 0.038 0.000 1.048 258 S CB 0.818 64.036 63.200 0.029 0.000 0.900 258 S HN 0.408 nan 8.310 nan 0.000 0.505 259 S N 2.274 117.875 115.700 -0.166 0.000 2.573 259 S HA 0.370 4.840 4.470 -0.000 0.000 0.297 259 S C 1.583 176.073 174.600 -0.184 0.000 1.280 259 S CA 0.932 58.930 58.200 -0.336 0.000 1.061 259 S CB -0.854 62.217 63.200 -0.215 0.000 0.812 259 S HN 2.271 nan 8.310 nan 0.000 0.500 260 G N 3.208 111.894 108.800 -0.190 0.000 2.175 260 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 260 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 260 G C 0.215 175.292 174.900 0.295 0.000 0.982 260 G CA 0.208 45.355 45.100 0.079 0.000 0.641 260 G HN 0.928 nan 8.290 nan 0.000 0.527 261 S N 0.307 116.099 115.700 0.154 0.000 2.617 261 S HA 0.617 5.087 4.470 -0.000 0.000 0.269 261 S C 0.918 175.466 174.600 -0.086 0.000 1.292 261 S CA 0.144 58.460 58.200 0.192 0.000 1.010 261 S CB 1.497 64.803 63.200 0.177 0.000 0.944 261 S HN 1.220 nan 8.310 nan 0.000 0.536 262 G N 0.526 109.074 108.800 -0.419 0.000 2.476 262 G HA2 0.630 4.590 3.960 -0.000 0.000 0.286 262 G HA3 0.630 4.590 3.960 -0.000 0.000 0.286 262 G C -0.872 173.788 174.900 -0.400 0.000 1.177 262 G CA -0.561 43.818 45.100 -1.202 0.000 0.870 262 G HN 0.578 nan 8.290 nan 0.000 0.528 263 F N -1.729 117.882 119.950 -0.564 0.000 2.645 263 F HA 0.739 5.266 4.527 -0.000 0.000 0.310 263 F C -0.015 175.640 175.800 -0.241 0.000 1.102 263 F CA -1.132 56.677 58.000 -0.318 0.000 0.952 263 F CB 1.894 40.720 39.000 -0.290 0.000 1.326 263 F HN 0.686 nan 8.300 nan 0.000 0.456 264 A N 1.100 123.794 122.820 -0.210 0.000 2.622 264 A HA 0.433 4.753 4.320 -0.000 0.000 0.283 264 A C -0.555 176.990 177.584 -0.065 0.000 0.998 264 A CA -0.048 51.837 52.037 -0.254 0.000 0.985 264 A CB -0.208 18.680 19.000 -0.186 0.000 1.236 264 A HN 0.789 nan 8.150 nan 0.000 0.559 265 E N -0.207 120.038 120.200 0.074 0.000 2.275 265 E HA 0.573 4.923 4.350 -0.000 0.000 0.270 265 E C -1.908 174.724 176.600 0.054 0.000 0.882 265 E CA -0.488 55.937 56.400 0.042 0.000 0.758 265 E CB 2.623 32.320 29.700 -0.005 0.000 1.195 265 E HN 0.337 nan 8.360 nan 0.000 0.419 266 V N 3.554 123.444 119.914 -0.041 0.000 2.969 266 V HA 0.390 4.510 4.120 -0.000 0.000 0.304 266 V C -1.745 174.131 176.094 -0.365 0.000 1.192 266 V CA -0.466 61.690 62.300 -0.240 0.000 0.962 266 V CB 2.024 33.674 31.823 -0.288 0.000 1.045 266 V HN 0.805 nan 8.190 nan 0.000 0.428 267 Q N 4.087 123.646 119.800 -0.402 0.000 2.256 267 Q HA 0.627 4.967 4.340 -0.000 0.000 0.257 267 Q C -1.902 173.846 176.000 -0.421 0.000 0.936 267 Q CA -0.567 55.071 55.803 -0.276 0.000 0.903 267 Q CB 1.643 30.292 28.738 -0.148 0.000 1.263 267 Q HN 0.715 nan 8.270 nan 0.000 0.440 268 F N 3.254 123.189 119.950 -0.025 0.000 2.375 268 F HA 0.442 4.969 4.527 -0.000 0.000 0.361 268 F C 0.308 176.096 175.800 -0.020 0.000 1.117 268 F CA -0.731 57.256 58.000 -0.020 0.000 1.037 268 F CB 1.065 40.058 39.000 -0.013 0.000 1.192 268 F HN 0.469 nan 8.300 nan 0.000 0.452 269 N N 0.000 118.769 118.700 0.115 0.000 1.763 269 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 269 N CA 0.000 53.088 53.050 0.064 0.000 0.885 269 N CB 0.000 38.497 38.487 0.016 0.000 1.341 269 N HN 0.000 nan 8.380 nan 0.000 0.667