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_L 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 0.000 177.526 177.584 -0.096 0.000 0.000 201 A CA 0.000 51.999 52.037 -0.064 0.000 0.000 201 A CB 0.000 18.971 19.000 -0.049 0.000 0.000 204 c N 0.949 119.425 118.600 -0.207 0.000 2.432 204 c HA 0.440 5.010 4.570 -0.000 0.000 0.277 204 c C 1.278 175.262 174.090 -0.176 0.000 1.249 204 c CA 0.889 57.097 56.329 -0.201 0.000 1.725 204 c CB -0.677 41.614 42.510 -0.365 0.000 2.028 204 c HN 0.677 nan 8.230 nan 0.000 0.477 205 A N -0.686 121.965 122.820 -0.282 0.000 2.606 205 A HA 0.745 5.065 4.320 -0.000 0.000 0.293 205 A C -0.979 176.483 177.584 -0.202 0.000 1.082 205 A CA -0.472 51.454 52.037 -0.185 0.000 0.685 205 A CB 1.176 20.096 19.000 -0.134 0.000 1.284 205 A HN 0.328 nan 8.150 nan 0.000 0.408 206 K N 0.537 120.857 120.400 -0.133 0.000 2.588 206 K HA 0.589 4.909 4.320 -0.000 0.000 0.250 206 K C -0.359 176.188 176.600 -0.087 0.000 0.972 206 K CA 0.332 56.543 56.287 -0.126 0.000 0.821 206 K CB 1.728 34.164 32.500 -0.106 0.000 1.249 206 K HN 2.142 nan 8.250 nan 0.000 0.442 207 G N 2.295 111.044 108.800 -0.085 0.000 2.345 207 G HA2 0.101 4.061 3.960 -0.000 0.000 0.285 207 G HA3 0.101 4.061 3.960 -0.000 0.000 0.285 207 G C -1.690 173.183 174.900 -0.046 0.000 1.297 207 G CA -0.947 44.120 45.100 -0.054 0.000 0.875 207 G HN 0.321 nan 8.290 nan 0.000 0.506 208 K N -0.146 120.240 120.400 -0.024 0.000 2.168 208 K HA 0.473 4.793 4.320 -0.000 0.000 0.258 208 K C 0.325 176.914 176.600 -0.019 0.000 1.010 208 K CA -0.425 55.858 56.287 -0.006 0.000 0.929 208 K CB 0.947 33.453 32.500 0.009 0.000 0.998 208 K HN 0.437 nan 8.250 nan 0.000 0.479 209 I N 1.982 122.553 120.570 0.002 0.000 2.352 209 I HA -0.011 4.159 4.170 -0.000 0.000 0.290 209 I C 1.791 177.900 176.117 -0.013 0.000 1.036 209 I CA 0.114 61.404 61.300 -0.016 0.000 1.336 209 I CB 0.793 38.818 38.000 0.041 0.000 1.407 209 I HN 0.668 nan 8.210 nan 0.000 0.497 210 E N 6.345 126.499 120.200 -0.077 0.000 2.046 210 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 210 E C -0.394 176.255 176.600 0.083 0.000 0.982 210 E CA 1.076 57.460 56.400 -0.026 0.000 0.800 210 E CB 0.422 30.070 29.700 -0.086 0.000 0.756 210 E HN 0.534 nan 8.360 nan 0.000 0.449 211 F N -1.534 118.433 119.950 0.028 0.000 2.741 211 F HA 0.484 5.011 4.527 -0.000 0.000 0.311 211 F C -1.333 174.467 175.800 -0.001 0.000 1.149 211 F CA -1.256 56.757 58.000 0.021 0.000 0.930 211 F CB 0.827 39.832 39.000 0.009 0.000 1.312 211 F HN -0.174 nan 8.300 nan 0.000 0.450 212 S N 1.072 116.993 115.700 0.370 0.000 2.599 212 S HA 0.808 5.277 4.470 -0.000 0.000 0.287 212 S C -1.496 173.162 174.600 0.096 0.000 1.105 212 S CA -0.894 57.353 58.200 0.080 0.000 0.899 212 S CB 2.367 65.560 63.200 -0.011 0.000 1.100 212 S HN 1.049 nan 8.310 nan 0.000 0.482 213 K N 0.926 121.198 120.400 -0.214 0.000 2.535 213 K HA 0.358 4.678 4.320 -0.000 0.000 0.250 213 K C -2.206 174.307 176.600 -0.145 0.000 0.948 213 K CA -0.661 55.587 56.287 -0.064 0.000 0.796 213 K CB 1.653 34.202 32.500 0.081 0.000 1.216 213 K HN 0.767 nan 8.250 nan 0.000 0.432 214 Y N 4.410 124.725 120.300 0.026 0.000 2.350 214 Y HA 0.321 4.871 4.550 -0.000 0.000 0.340 214 Y C -0.523 175.447 175.900 0.118 0.000 1.006 214 Y CA -0.226 58.004 58.100 0.215 0.000 1.166 214 Y CB 0.701 39.346 38.460 0.308 0.000 1.168 214 Y HN 0.566 nan 8.280 nan 0.000 0.502 215 N N 4.512 123.121 118.700 -0.152 0.000 2.489 215 N HA 0.051 4.791 4.740 -0.000 0.000 0.284 215 N C 0.741 176.215 175.510 -0.060 0.000 1.158 215 N CA -0.377 52.630 53.050 -0.071 0.000 0.965 215 N CB 1.246 39.668 38.487 -0.109 0.000 1.195 215 N HN 0.859 nan 8.380 nan 0.000 0.506 216 E N 0.235 120.444 120.200 0.015 0.000 2.204 216 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 216 E C -0.154 176.451 176.600 0.008 0.000 0.990 216 E CA 1.210 57.640 56.400 0.050 0.000 0.821 216 E CB 0.105 29.823 29.700 0.029 0.000 0.750 216 E HN 0.556 nan 8.360 nan 0.000 0.477 217 D N -0.730 119.634 120.400 -0.061 0.000 2.319 217 D HA -0.040 4.600 4.640 -0.000 0.000 0.230 217 D C -0.045 176.209 176.300 -0.077 0.000 1.094 217 D CA -0.047 53.913 54.000 -0.068 0.000 0.856 217 D CB -0.090 40.644 40.800 -0.111 0.000 0.915 217 D HN 0.075 nan 8.370 nan 0.000 0.517 218 N N -0.589 118.032 118.700 -0.132 0.000 2.878 218 N HA -0.151 4.589 4.740 -0.000 0.000 0.247 218 N C -0.284 175.102 175.510 -0.207 0.000 1.021 218 N CA 1.380 54.308 53.050 -0.203 0.000 0.873 218 N CB -2.087 36.405 38.487 0.008 0.000 1.128 218 N HN 0.635 nan 8.380 nan 0.000 0.571 219 T N -2.389 112.064 114.554 -0.168 0.000 2.881 219 T HA 0.650 4.999 4.350 -0.000 0.000 0.278 219 T C -0.190 174.537 174.700 0.046 0.000 0.982 219 T CA -0.622 61.486 62.100 0.013 0.000 0.989 219 T CB 1.837 70.734 68.868 0.048 0.000 1.058 219 T HN 0.110 nan 8.240 nan 0.000 0.529 220 F N 0.446 120.418 119.950 0.037 0.000 2.520 220 F HA 0.568 5.094 4.527 -0.000 0.000 0.322 220 F C -0.342 175.601 175.800 0.237 0.000 1.103 220 F CA -0.546 57.508 58.000 0.089 0.000 0.926 220 F CB 2.196 41.268 39.000 0.120 0.000 1.154 220 F HN 0.725 nan 8.300 nan 0.000 0.453 221 T N 5.538 120.002 114.554 -0.149 0.000 2.807 221 T HA 0.631 4.981 4.350 -0.000 0.000 0.279 221 T C -0.953 173.672 174.700 -0.125 0.000 0.993 221 T CA -0.574 61.547 62.100 0.036 0.000 0.970 221 T CB 1.310 70.242 68.868 0.106 0.000 0.950 221 T HN 0.532 nan 8.240 nan 0.000 0.441 222 V N 0.881 120.814 119.914 0.031 0.000 2.823 222 V HA 0.742 4.862 4.120 -0.000 0.000 0.312 222 V C -0.625 175.342 176.094 -0.212 0.000 1.072 222 V CA -1.197 61.048 62.300 -0.091 0.000 0.937 222 V CB 1.952 33.810 31.823 0.058 0.000 1.013 222 V HN 0.792 nan 8.190 nan 0.000 0.430 223 K N 2.777 122.879 120.400 -0.498 0.000 2.339 223 K HA 0.767 5.086 4.320 -0.000 0.000 0.264 223 K C -1.641 174.802 176.600 -0.260 0.000 0.986 223 K CA -0.521 55.467 56.287 -0.498 0.000 0.866 223 K CB 1.760 33.654 32.500 -1.010 0.000 1.103 223 K HN 0.757 nan 8.250 nan 0.000 0.441 224 V N 2.970 122.823 119.914 -0.100 0.000 2.531 224 V HA 0.211 4.331 4.120 -0.000 0.000 0.301 224 V C -0.150 175.935 176.094 -0.015 0.000 1.034 224 V CA -0.871 61.392 62.300 -0.061 0.000 0.865 224 V CB 1.582 33.355 31.823 -0.083 0.000 0.995 224 V HN 0.981 nan 8.190 nan 0.000 0.424 225 S N 3.567 119.248 115.700 -0.032 0.000 3.631 225 S HA -0.188 4.282 4.470 -0.000 0.000 0.366 225 S C 1.476 176.069 174.600 -0.012 0.000 0.993 225 S CA 1.384 59.575 58.200 -0.016 0.000 1.167 225 S CB -1.302 61.893 63.200 -0.008 0.000 0.909 225 S HN 2.337 nan 8.310 nan 0.000 0.478 226 G N -0.083 108.700 108.800 -0.029 0.000 2.196 226 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.268 226 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.268 226 G C 0.041 174.907 174.900 -0.056 0.000 0.975 226 G CA 0.951 46.033 45.100 -0.030 0.000 0.648 226 G HN 0.748 nan 8.290 nan 0.000 0.538 227 R N 0.241 120.698 120.500 -0.071 0.000 2.732 227 R HA 0.590 4.930 4.340 -0.000 0.000 0.278 227 R C -0.426 175.689 176.300 -0.308 0.000 0.976 227 R CA -0.696 55.291 56.100 -0.188 0.000 0.963 227 R CB 1.300 31.489 30.300 -0.185 0.000 1.150 227 R HN 0.362 nan 8.270 nan 0.000 0.478 228 E N 1.530 121.463 120.200 -0.444 0.000 2.179 228 E HA 0.317 4.667 4.350 -0.000 0.000 0.275 228 E C -1.309 174.956 176.600 -0.558 0.000 0.945 228 E CA -0.478 55.718 56.400 -0.341 0.000 0.792 228 E CB 1.557 31.186 29.700 -0.118 0.000 1.125 228 E HN 0.364 nan 8.360 nan 0.000 0.397 229 Y N 1.578 121.898 120.300 0.034 0.000 2.524 229 Y HA 0.420 4.970 4.550 -0.000 0.000 0.347 229 Y C -0.495 175.623 175.900 0.363 0.000 1.005 229 Y CA -1.096 57.072 58.100 0.113 0.000 1.025 229 Y CB 1.343 39.734 38.460 -0.116 0.000 1.275 229 Y HN 0.513 nan 8.280 nan 0.000 0.460 230 W N 0.468 122.050 121.300 0.471 0.000 2.799 230 W HA 0.833 5.493 4.660 -0.000 0.000 0.349 230 W C -1.582 174.960 176.519 0.038 0.000 1.100 230 W CA -1.153 56.357 57.345 0.276 0.000 1.174 230 W CB 1.592 31.120 29.460 0.114 0.000 1.427 230 W HN 0.568 nan 8.180 nan 0.000 0.547 231 T N 0.799 115.406 114.554 0.087 0.000 2.900 231 T HA 0.226 4.576 4.350 -0.000 0.000 0.303 231 T C -0.100 174.673 174.700 0.122 0.000 1.142 231 T CA -0.487 61.417 62.100 -0.325 0.000 1.007 231 T CB 1.051 69.376 68.868 -0.904 0.000 1.156 231 T HN 0.511 nan 8.240 nan 0.000 0.490 232 N N 1.662 120.419 118.700 0.094 0.000 2.214 232 N HA 0.154 4.894 4.740 -0.000 0.000 0.214 232 N C -0.121 175.453 175.510 0.106 0.000 1.132 232 N CA -0.464 52.687 53.050 0.168 0.000 0.856 232 N CB 0.263 38.889 38.487 0.233 0.000 1.020 232 N HN 0.187 nan 8.380 nan 0.000 0.509 233 R N 1.739 122.237 120.500 -0.004 0.000 2.242 233 R HA 0.053 4.393 4.340 -0.000 0.000 0.334 233 R C 0.952 177.232 176.300 -0.033 0.000 1.071 233 R CA -0.501 55.573 56.100 -0.044 0.000 0.922 233 R CB -0.272 29.939 30.300 -0.149 0.000 1.023 233 R HN 0.490 nan 8.270 nan 0.000 0.458 234 W N 4.226 125.519 121.300 -0.012 0.000 2.425 234 W HA -0.142 4.518 4.660 -0.000 0.000 0.277 234 W C 0.126 176.624 176.519 -0.035 0.000 1.231 234 W CA 0.419 57.756 57.345 -0.013 0.000 1.248 234 W CB -0.757 28.712 29.460 0.015 0.000 1.117 234 W HN 0.372 nan 8.180 nan 0.000 0.568 235 N N 1.779 119.932 118.700 -0.913 0.000 2.223 235 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 235 N C 1.940 177.254 175.510 -0.327 0.000 1.016 235 N CA 1.944 54.552 53.050 -0.737 0.000 0.863 235 N CB -0.961 37.138 38.487 -0.646 0.000 0.983 235 N HN 0.176 nan 8.380 nan 0.000 0.429 236 L N 0.571 121.661 121.223 -0.221 0.000 2.141 236 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 236 L C 2.249 179.045 176.870 -0.123 0.000 1.094 236 L CA 0.909 55.699 54.840 -0.083 0.000 0.763 236 L CB -0.391 41.668 42.059 -0.001 0.000 0.908 236 L HN 0.256 nan 8.230 nan 0.000 0.437 237 Q N 0.232 119.879 119.800 -0.255 0.000 2.012 237 Q HA -0.241 4.099 4.340 -0.000 0.000 0.211 237 Q C -0.489 175.297 176.000 -0.356 0.000 1.009 237 Q CA 2.448 57.908 55.803 -0.571 0.000 0.866 237 Q CB -1.247 27.212 28.738 -0.466 0.000 0.945 237 Q HN 0.434 nan 8.270 nan 0.000 0.414 238 P HA -0.159 nan 4.420 nan 0.000 0.218 238 P C 1.242 178.496 177.300 -0.077 0.000 1.149 238 P CA 1.293 64.338 63.100 -0.092 0.000 0.817 238 P CB -0.070 31.594 31.700 -0.061 0.000 0.785 239 L N -0.954 120.210 121.223 -0.099 0.000 2.027 239 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 239 L C 2.914 179.784 176.870 -0.000 0.000 1.074 239 L CA 1.271 56.024 54.840 -0.145 0.000 0.745 239 L CB -1.096 40.852 42.059 -0.186 0.000 0.898 239 L HN -0.106 nan 8.230 nan 0.000 0.433 240 L N -0.505 120.813 121.223 0.158 0.000 2.046 240 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 240 L C 2.747 179.779 176.870 0.270 0.000 1.077 240 L CA 1.368 56.405 54.840 0.329 0.000 0.747 240 L CB -0.529 41.800 42.059 0.450 0.000 0.896 240 L HN 0.389 nan 8.230 nan 0.000 0.432 241 Q N -0.293 119.625 119.800 0.196 0.000 2.124 241 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 241 Q C 2.245 178.322 176.000 0.127 0.000 0.977 241 Q CA 1.800 57.727 55.803 0.206 0.000 0.850 241 Q CB 0.128 28.971 28.738 0.175 0.000 0.901 241 Q HN 0.446 nan 8.270 nan 0.000 0.429 242 S N 0.447 116.185 115.700 0.063 0.000 2.383 242 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 242 S C 1.976 176.605 174.600 0.048 0.000 1.026 242 S CA 0.876 59.092 58.200 0.026 0.000 0.981 242 S CB -0.281 62.894 63.200 -0.042 0.000 0.818 242 S HN 0.565 nan 8.310 nan 0.000 0.472 243 A N 1.579 124.449 122.820 0.084 0.000 1.902 243 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 243 A C 2.127 179.790 177.584 0.132 0.000 1.181 243 A CA 1.821 53.946 52.037 0.146 0.000 0.623 243 A CB -0.786 18.411 19.000 0.329 0.000 0.818 243 A HN 0.580 nan 8.150 nan 0.000 0.443 244 Q N -0.539 119.348 119.800 0.146 0.000 2.170 244 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 244 Q C 1.904 177.963 176.000 0.099 0.000 0.976 244 Q CA 1.385 57.264 55.803 0.127 0.000 0.858 244 Q CB -0.198 28.635 28.738 0.159 0.000 0.907 244 Q HN 0.679 nan 8.270 nan 0.000 0.433 245 L N 0.185 121.462 121.223 0.090 0.000 2.131 245 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 245 L C 2.534 179.436 176.870 0.053 0.000 1.087 245 L CA 1.547 56.428 54.840 0.068 0.000 0.767 245 L CB -0.283 41.812 42.059 0.060 0.000 0.917 245 L HN 0.410 nan 8.230 nan 0.000 0.441 246 T N -3.514 111.069 114.554 0.049 0.000 3.100 246 T HA 0.132 4.482 4.350 -0.000 0.000 0.253 246 T C 1.326 176.051 174.700 0.042 0.000 1.118 246 T CA 0.442 62.565 62.100 0.038 0.000 1.058 246 T CB 0.174 69.059 68.868 0.028 0.000 0.953 246 T HN 0.444 nan 8.240 nan 0.000 0.515 247 G N 1.875 110.707 108.800 0.052 0.000 2.225 247 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 247 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 247 G C -0.013 174.917 174.900 0.050 0.000 1.060 247 G CA 0.224 45.352 45.100 0.048 0.000 0.833 247 G HN 0.600 nan 8.290 nan 0.000 0.498 248 M N 0.103 119.745 119.600 0.070 0.000 2.198 248 M HA 0.328 4.808 4.480 -0.000 0.000 0.315 248 M C 0.787 177.125 176.300 0.063 0.000 1.134 248 M CA 0.411 55.759 55.300 0.080 0.000 1.171 248 M CB 0.472 33.157 32.600 0.140 0.000 1.413 248 M HN 0.107 nan 8.290 nan 0.000 0.467 249 T N 2.072 116.652 114.554 0.043 0.000 2.767 249 T HA 0.472 4.822 4.350 -0.000 0.000 0.288 249 T C -0.405 174.278 174.700 -0.029 0.000 0.963 249 T CA -0.725 61.375 62.100 -0.000 0.000 1.019 249 T CB 0.632 69.492 68.868 -0.013 0.000 0.923 249 T HN 0.536 nan 8.240 nan 0.000 0.468 250 V N 1.799 121.662 119.914 -0.085 0.000 2.919 250 V HA 0.883 5.003 4.120 -0.000 0.000 0.316 250 V C -0.405 175.542 176.094 -0.244 0.000 1.077 250 V CA -0.603 61.573 62.300 -0.206 0.000 0.977 250 V CB 2.259 33.944 31.823 -0.230 0.000 1.039 250 V HN 0.756 nan 8.190 nan 0.000 0.441 251 T N 6.033 120.393 114.554 -0.322 0.000 2.815 251 T HA 0.561 4.911 4.350 -0.000 0.000 0.289 251 T C -0.463 173.996 174.700 -0.400 0.000 1.000 251 T CA -0.207 61.711 62.100 -0.302 0.000 0.958 251 T CB 0.829 69.562 68.868 -0.225 0.000 0.944 251 T HN 0.615 nan 8.240 nan 0.000 0.442 252 I N 4.583 124.852 120.570 -0.501 0.000 2.396 252 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 252 I C 0.210 176.023 176.117 -0.506 0.000 1.056 252 I CA -0.593 60.284 61.300 -0.705 0.000 1.365 252 I CB 0.207 37.516 38.000 -1.152 0.000 1.407 252 I HN 0.594 nan 8.210 nan 0.000 0.509 253 I N 5.441 125.804 120.570 -0.346 0.000 2.378 253 I HA 0.469 4.638 4.170 -0.000 0.000 0.291 253 I C 0.252 176.286 176.117 -0.139 0.000 0.992 253 I CA -0.125 61.049 61.300 -0.211 0.000 1.154 253 I CB 1.853 39.767 38.000 -0.144 0.000 1.315 253 I HN 0.612 nan 8.210 nan 0.000 0.448 254 S N 3.606 119.232 115.700 -0.125 0.000 2.615 254 S HA 0.315 4.785 4.470 -0.000 0.000 0.268 254 S C -0.036 174.534 174.600 -0.050 0.000 1.146 254 S CA -0.703 57.456 58.200 -0.068 0.000 0.818 254 S CB 1.366 64.532 63.200 -0.056 0.000 1.111 254 S HN 0.729 nan 8.310 nan 0.000 0.465 255 N N 0.015 118.698 118.700 -0.027 0.000 2.300 255 N HA 0.034 4.774 4.740 -0.000 0.000 0.179 255 N C 0.026 175.535 175.510 -0.000 0.000 1.016 255 N CA 1.097 54.139 53.050 -0.015 0.000 0.876 255 N CB 0.112 38.594 38.487 -0.009 0.000 0.979 255 N HN 0.709 nan 8.380 nan 0.000 0.432 256 T N -1.989 112.573 114.554 0.013 0.000 2.772 256 T HA 0.380 4.730 4.350 -0.000 0.000 0.288 256 T C 0.242 174.988 174.700 0.076 0.000 0.994 256 T CA -0.856 61.268 62.100 0.039 0.000 0.951 256 T CB 1.313 70.209 68.868 0.048 0.000 0.933 256 T HN 0.045 nan 8.240 nan 0.000 0.447 257 c N 2.823 121.474 118.600 0.084 0.000 2.906 257 c HA 0.329 4.899 4.570 -0.000 0.000 0.274 257 c C 1.471 175.690 174.090 0.215 0.000 1.257 257 c CA -0.510 55.918 56.329 0.165 0.000 1.695 257 c CB -1.634 40.916 42.510 0.067 0.000 1.958 257 c HN 1.005 nan 8.230 nan 0.000 0.619 258 S N 0.873 116.636 115.700 0.106 0.000 2.562 258 S HA 0.237 4.707 4.470 -0.000 0.000 0.281 258 S C 0.150 174.706 174.600 -0.074 0.000 1.333 258 S CA -0.055 58.162 58.200 0.028 0.000 1.052 258 S CB 0.724 63.937 63.200 0.022 0.000 0.884 258 S HN 0.431 nan 8.310 nan 0.000 0.506 259 S N 2.200 117.797 115.700 -0.171 0.000 2.599 259 S HA 0.361 4.831 4.470 -0.000 0.000 0.303 259 S C 1.579 176.067 174.600 -0.186 0.000 1.267 259 S CA 0.889 58.892 58.200 -0.329 0.000 1.055 259 S CB -0.879 62.199 63.200 -0.204 0.000 0.790 259 S HN 2.273 nan 8.310 nan 0.000 0.500 260 G N 3.220 111.897 108.800 -0.205 0.000 2.175 260 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 260 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 260 G C 0.233 175.283 174.900 0.249 0.000 0.982 260 G CA 0.216 45.358 45.100 0.069 0.000 0.641 260 G HN 0.926 nan 8.290 nan 0.000 0.527 261 S N 0.049 115.805 115.700 0.092 0.000 2.632 261 S HA 0.622 5.091 4.470 -0.000 0.000 0.267 261 S C 0.903 175.372 174.600 -0.218 0.000 1.276 261 S CA 0.158 58.427 58.200 0.114 0.000 0.998 261 S CB 1.462 64.742 63.200 0.132 0.000 0.953 261 S HN 1.250 nan 8.310 nan 0.000 0.547 262 G N 0.375 108.855 108.800 -0.534 0.000 2.425 262 G HA2 0.640 4.600 3.960 -0.000 0.000 0.302 262 G HA3 0.640 4.600 3.960 -0.000 0.000 0.302 262 G C -0.939 173.704 174.900 -0.428 0.000 1.159 262 G CA -0.612 43.717 45.100 -1.284 0.000 0.865 262 G HN 0.561 nan 8.290 nan 0.000 0.515 263 F N -1.183 118.438 119.950 -0.547 0.000 2.631 263 F HA 0.749 5.275 4.527 -0.000 0.000 0.308 263 F C -0.023 175.643 175.800 -0.224 0.000 1.097 263 F CA -1.220 56.598 58.000 -0.303 0.000 0.952 263 F CB 2.030 40.870 39.000 -0.266 0.000 1.307 263 F HN 0.661 nan 8.300 nan 0.000 0.450 264 A N 1.449 124.184 122.820 -0.142 0.000 2.622 264 A HA 0.438 4.758 4.320 -0.000 0.000 0.283 264 A C -0.574 176.996 177.584 -0.024 0.000 0.998 264 A CA -0.079 51.840 52.037 -0.197 0.000 0.985 264 A CB -0.214 18.687 19.000 -0.165 0.000 1.236 264 A HN 0.797 nan 8.150 nan 0.000 0.559 265 E N -0.238 120.029 120.200 0.112 0.000 2.275 265 E HA 0.577 4.927 4.350 -0.000 0.000 0.270 265 E C -1.957 174.672 176.600 0.049 0.000 0.882 265 E CA -0.471 55.959 56.400 0.050 0.000 0.758 265 E CB 2.636 32.332 29.700 -0.006 0.000 1.195 265 E HN 0.330 nan 8.360 nan 0.000 0.419 266 V N 3.488 123.372 119.914 -0.050 0.000 2.969 266 V HA 0.392 4.512 4.120 -0.000 0.000 0.304 266 V C -1.872 173.977 176.094 -0.408 0.000 1.192 266 V CA -0.442 61.704 62.300 -0.257 0.000 0.962 266 V CB 2.082 33.739 31.823 -0.275 0.000 1.045 266 V HN 0.791 nan 8.190 nan 0.000 0.428 267 Q N 4.101 123.620 119.800 -0.468 0.000 2.322 267 Q HA 0.611 4.951 4.340 -0.000 0.000 0.265 267 Q C -1.901 173.814 176.000 -0.476 0.000 0.985 267 Q CA -0.587 55.002 55.803 -0.358 0.000 0.849 267 Q CB 1.630 30.257 28.738 -0.185 0.000 1.274 267 Q HN 0.706 nan 8.270 nan 0.000 0.449 268 F N 2.931 122.865 119.950 -0.027 0.000 2.404 268 F HA 0.446 4.973 4.527 -0.000 0.000 0.354 268 F C 0.529 176.316 175.800 -0.022 0.000 1.122 268 F CA -0.618 57.369 58.000 -0.022 0.000 1.080 268 F CB 0.994 39.986 39.000 -0.012 0.000 1.131 268 F HN 0.464 nan 8.300 nan 0.000 0.471 269 N N 0.000 118.763 118.700 0.105 0.000 1.763 269 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 269 N CA 0.000 53.084 53.050 0.056 0.000 0.885 269 N CB 0.000 38.491 38.487 0.007 0.000 1.341 269 N HN 0.000 nan 8.380 nan 0.000 0.667