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 1icf_1_I DATA FIRST_RESID 194 DATA SEQUENCE LTKcQEEVSH IPAVHPGSFR PKcDENGNYL PLQcYGSIGY cWcVFPNGTE DATA SEQUENCE VPNTRSRGHH NcSES 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 194 L HA 0.000 nan 4.340 nan 0.000 0.249 194 L C 0.000 176.838 176.870 -0.053 0.000 1.165 194 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 194 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 195 T N -0.702 113.810 114.554 -0.070 0.000 2.788 195 T HA 0.248 4.599 4.350 0.001 0.000 0.287 195 T C 1.132 175.783 174.700 -0.082 0.000 1.007 195 T CA 0.144 62.202 62.100 -0.070 0.000 1.005 195 T CB 0.991 69.802 68.868 -0.095 0.000 1.012 195 T HN 0.730 nan 8.240 nan 0.000 0.530 196 K N -0.500 119.871 120.400 -0.048 0.000 2.044 196 K HA -0.173 4.148 4.320 0.001 0.000 0.210 196 K C 2.459 178.999 176.600 -0.100 0.000 1.049 196 K CA 1.795 58.080 56.287 -0.003 0.000 0.927 196 K CB -0.698 31.875 32.500 0.121 0.000 0.713 196 K HN 0.732 nan 8.250 nan 0.000 0.443 197 c N 1.343 119.721 118.600 -0.369 0.000 2.432 197 c HA -0.088 4.482 4.570 0.001 0.000 0.277 197 c C 2.624 176.525 174.090 -0.315 0.000 1.249 197 c CA 1.236 57.185 56.329 -0.635 0.000 1.725 197 c CB -0.755 41.132 42.510 -1.039 0.000 2.028 197 c HN 0.555 nan 8.230 nan 0.000 0.477 198 Q N 0.049 119.702 119.800 -0.244 0.000 2.124 198 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 198 Q C 2.165 178.047 176.000 -0.196 0.000 0.977 198 Q CA 1.854 57.544 55.803 -0.190 0.000 0.850 198 Q CB -0.144 28.505 28.738 -0.149 0.000 0.901 198 Q HN 0.740 nan 8.270 nan 0.000 0.429 199 E N 0.645 120.737 120.200 -0.181 0.000 2.106 199 E HA -0.178 4.173 4.350 0.001 0.000 0.192 199 E C 1.810 178.211 176.600 -0.332 0.000 0.984 199 E CA 0.851 57.101 56.400 -0.250 0.000 0.806 199 E CB 0.002 29.628 29.700 -0.122 0.000 0.750 199 E HN 0.440 nan 8.360 nan 0.000 0.458 200 E N 0.807 120.923 120.200 -0.138 0.000 2.047 200 E HA -0.137 4.214 4.350 0.001 0.000 0.191 200 E C 2.321 178.848 176.600 -0.122 0.000 0.987 200 E CA 0.945 57.321 56.400 -0.039 0.000 0.799 200 E CB -0.044 29.690 29.700 0.056 0.000 0.752 200 E HN 0.032 nan 8.360 nan 0.000 0.449 201 V N 1.772 121.582 119.914 -0.173 0.000 2.332 201 V HA -0.269 3.851 4.120 0.001 0.000 0.248 201 V C 2.549 178.529 176.094 -0.189 0.000 1.055 201 V CA 2.095 64.280 62.300 -0.191 0.000 1.038 201 V CB -0.565 31.148 31.823 -0.184 0.000 0.651 201 V HN 0.370 nan 8.190 nan 0.000 0.450 202 S N -1.116 114.440 115.700 -0.241 0.000 2.547 202 S HA -0.195 4.276 4.470 0.001 0.000 0.235 202 S C 1.638 176.119 174.600 -0.198 0.000 0.980 202 S CA 1.098 59.155 58.200 -0.239 0.000 0.941 202 S CB -0.480 62.548 63.200 -0.287 0.000 0.763 202 S HN 0.744 nan 8.310 nan 0.000 0.532 203 H N 0.385 119.414 119.070 -0.069 0.000 2.575 203 H HA 0.442 4.999 4.556 0.001 0.000 0.267 203 H C 0.202 175.487 175.328 -0.072 0.000 0.966 203 H CA -0.214 55.801 56.048 -0.055 0.000 1.165 203 H CB 0.236 29.976 29.762 -0.037 0.000 1.433 203 H HN 0.411 nan 8.280 nan 0.000 0.544 204 I N 3.779 124.333 120.570 -0.026 0.000 2.377 204 I HA 0.233 4.403 4.170 0.001 0.000 0.293 204 I C -2.061 173.985 176.117 -0.117 0.000 0.987 204 I CA -2.023 59.206 61.300 -0.119 0.000 1.185 204 I CB 1.809 39.615 38.000 -0.324 0.000 1.341 204 I HN -0.138 nan 8.210 nan 0.000 0.455 205 P HA 0.186 nan 4.420 nan 0.000 0.274 205 P C 0.481 177.826 177.300 0.075 0.000 1.256 205 P CA -0.294 62.814 63.100 0.013 0.000 0.795 205 P CB 1.099 32.828 31.700 0.048 0.000 1.038 206 A N 1.258 124.132 122.820 0.089 0.000 1.883 206 A HA -0.055 4.265 4.320 0.001 0.000 0.217 206 A C 1.117 178.823 177.584 0.204 0.000 1.186 206 A CA 1.472 53.588 52.037 0.131 0.000 0.624 206 A CB -1.067 17.968 19.000 0.058 0.000 0.822 206 A HN 0.406 nan 8.150 nan 0.000 0.444 207 V N 1.671 121.666 119.914 0.135 0.000 2.320 207 V HA 0.339 4.460 4.120 0.001 0.000 0.265 207 V C -0.408 175.769 176.094 0.139 0.000 1.048 207 V CA -0.083 62.261 62.300 0.073 0.000 0.865 207 V CB -0.232 31.613 31.823 0.037 0.000 1.043 207 V HN 0.749 nan 8.190 nan 0.000 0.474 208 H N 3.682 122.767 119.070 0.024 0.000 2.511 208 H HA 0.473 5.029 4.556 0.000 0.000 0.228 208 H C -2.876 172.491 175.328 0.065 0.000 1.424 208 H CA -2.105 53.967 56.048 0.040 0.000 1.321 208 H CB 0.325 30.106 29.762 0.031 0.000 1.720 208 H HN 0.417 nan 8.280 nan 0.000 0.512 209 P HA 0.157 nan 4.420 nan 0.000 0.267 209 P C 1.173 178.543 177.300 0.116 0.000 1.209 209 P CA 1.416 64.529 63.100 0.020 0.000 0.763 209 P CB 1.158 32.863 31.700 0.008 0.000 0.816 210 G N 2.282 111.187 108.800 0.174 0.000 2.213 210 G HA2 -0.199 3.761 3.960 0.001 0.000 0.236 210 G HA3 -0.199 3.761 3.960 0.001 0.000 0.236 210 G C 0.131 175.281 174.900 0.417 0.000 0.991 210 G CA 0.011 45.258 45.100 0.244 0.000 0.629 210 G HN 0.634 nan 8.290 nan 0.000 0.517 211 S N 0.335 116.284 115.700 0.414 0.000 2.525 211 S HA 0.685 5.156 4.470 0.001 0.000 0.290 211 S C -0.532 174.264 174.600 0.326 0.000 1.152 211 S CA -0.603 57.804 58.200 0.345 0.000 1.072 211 S CB 1.925 65.260 63.200 0.225 0.000 1.027 211 S HN 0.770 nan 8.310 nan 0.000 0.500 212 F N 3.380 123.214 119.950 -0.193 0.000 2.396 212 F HA 0.537 5.064 4.527 0.001 0.000 0.343 212 F C 0.376 176.085 175.800 -0.151 0.000 1.104 212 F CA -0.508 57.245 58.000 -0.412 0.000 1.161 212 F CB 0.548 39.054 39.000 -0.822 0.000 1.146 212 F HN 0.445 nan 8.300 nan 0.000 0.522 213 R N 8.076 128.032 120.500 -0.907 0.000 2.532 213 R HA 0.436 4.777 4.340 0.001 0.000 0.297 213 R C -2.939 172.736 176.300 -1.041 0.000 0.984 213 R CA -2.042 53.599 56.100 -0.766 0.000 0.884 213 R CB 1.987 31.941 30.300 -0.578 0.000 1.182 213 R HN 0.455 nan 8.270 nan 0.000 0.442 214 P HA 0.161 nan 4.420 nan 0.000 0.274 214 P C -1.136 176.021 177.300 -0.238 0.000 1.246 214 P CA -0.319 62.527 63.100 -0.424 0.000 0.795 214 P CB 1.074 32.822 31.700 0.080 0.000 1.006 215 K N 0.695 121.027 120.400 -0.114 0.000 2.244 215 K HA 0.460 4.781 4.320 0.001 0.000 0.260 215 K C -0.756 175.797 176.600 -0.077 0.000 0.951 215 K CA -0.441 55.788 56.287 -0.097 0.000 0.826 215 K CB 1.192 33.648 32.500 -0.074 0.000 1.108 215 K HN 0.534 nan 8.250 nan 0.000 0.433 216 c N 1.685 120.215 118.600 -0.115 0.000 2.529 216 c HA 0.368 4.938 4.570 0.001 0.000 0.329 216 c C 0.184 174.224 174.090 -0.084 0.000 1.194 216 c CA -1.081 55.167 56.329 -0.134 0.000 1.779 216 c CB 0.996 43.389 42.510 -0.195 0.000 2.322 216 c HN 0.880 nan 8.230 nan 0.000 0.500 217 D N 0.267 120.628 120.400 -0.065 0.000 2.478 217 D HA 0.147 4.787 4.640 0.001 0.000 0.269 217 D C 0.710 176.981 176.300 -0.048 0.000 1.232 217 D CA -0.588 53.387 54.000 -0.042 0.000 1.059 217 D CB 0.314 41.101 40.800 -0.021 0.000 1.104 217 D HN 0.666 nan 8.370 nan 0.000 0.566 218 E N -0.910 119.270 120.200 -0.034 0.000 2.209 218 E HA -0.165 4.185 4.350 0.001 0.000 0.196 218 E C 0.927 177.506 176.600 -0.035 0.000 0.993 218 E CA 0.891 57.272 56.400 -0.033 0.000 0.819 218 E CB -0.186 29.500 29.700 -0.023 0.000 0.745 218 E HN 0.365 nan 8.360 nan 0.000 0.477 219 N N -0.436 118.245 118.700 -0.032 0.000 2.398 219 N HA 0.012 4.752 4.740 0.001 0.000 0.188 219 N C 1.001 176.485 175.510 -0.044 0.000 1.122 219 N CA 0.897 53.930 53.050 -0.029 0.000 0.866 219 N CB 1.290 39.768 38.487 -0.015 0.000 0.970 219 N HN 0.295 nan 8.380 nan 0.000 0.462 220 G N 0.712 109.472 108.800 -0.067 0.000 2.157 220 G HA2 -0.238 3.723 3.960 0.001 0.000 0.248 220 G HA3 -0.238 3.723 3.960 0.001 0.000 0.248 220 G C -0.032 174.785 174.900 -0.138 0.000 0.979 220 G CA -0.349 44.689 45.100 -0.104 0.000 0.650 220 G HN 0.282 nan 8.290 nan 0.000 0.529 221 N N -0.276 118.369 118.700 -0.090 0.000 2.493 221 N HA 0.461 5.202 4.740 0.001 0.000 0.275 221 N C -0.120 175.333 175.510 -0.095 0.000 1.186 221 N CA -0.265 52.750 53.050 -0.059 0.000 0.978 221 N CB 0.477 38.978 38.487 0.023 0.000 1.184 221 N HN 0.157 nan 8.380 nan 0.000 0.487 222 Y N 0.507 120.821 120.300 0.023 0.000 2.411 222 Y HA 0.131 4.681 4.550 0.001 0.000 0.333 222 Y C 0.987 176.892 175.900 0.009 0.000 1.186 222 Y CA -0.158 57.955 58.100 0.021 0.000 1.381 222 Y CB 0.451 38.944 38.460 0.055 0.000 1.273 222 Y HN 0.171 nan 8.280 nan 0.000 0.546 223 L N 5.972 127.274 121.223 0.132 0.000 2.439 223 L HA 0.067 4.407 4.340 0.001 0.000 0.269 223 L C -1.367 175.547 176.870 0.074 0.000 1.179 223 L CA -1.533 53.346 54.840 0.066 0.000 0.828 223 L CB 0.438 42.506 42.059 0.015 0.000 1.106 223 L HN 0.511 nan 8.230 nan 0.000 0.467 224 P HA -0.153 nan 4.420 nan 0.000 0.216 224 P C -0.131 177.146 177.300 -0.038 0.000 1.150 224 P CA 0.982 64.093 63.100 0.019 0.000 0.843 224 P CB 0.168 31.881 31.700 0.021 0.000 0.787 225 L N 0.139 121.320 121.223 -0.069 0.000 2.275 225 L HA 0.320 4.661 4.340 0.001 0.000 0.288 225 L C -0.416 176.318 176.870 -0.227 0.000 1.046 225 L CA -0.071 54.664 54.840 -0.174 0.000 0.805 225 L CB 0.554 42.524 42.059 -0.148 0.000 1.193 225 L HN -0.177 nan 8.230 nan 0.000 0.426 226 Q N 4.272 123.806 119.800 -0.444 0.000 2.365 226 Q HA 0.527 4.868 4.340 0.001 0.000 0.269 226 Q C -1.377 174.172 176.000 -0.752 0.000 1.061 226 Q CA -0.361 55.157 55.803 -0.476 0.000 0.816 226 Q CB 2.214 30.698 28.738 -0.424 0.000 1.325 226 Q HN 0.726 nan 8.270 nan 0.000 0.446 227 c N 1.684 120.074 118.600 -0.351 0.000 2.563 227 c HA 0.427 4.997 4.570 0.001 0.000 0.314 227 c C -0.827 173.347 174.090 0.140 0.000 1.199 227 c CA -0.729 55.456 56.329 -0.240 0.000 1.564 227 c CB 0.968 43.414 42.510 -0.107 0.000 2.173 227 c HN 0.728 nan 8.230 nan 0.000 0.485 228 Y N 2.203 122.554 120.300 0.086 0.000 2.717 228 Y HA 0.408 4.958 4.550 0.000 0.000 0.329 228 Y C 1.095 177.126 175.900 0.217 0.000 1.017 228 Y CA -0.606 57.717 58.100 0.370 0.000 1.275 228 Y CB 0.750 39.505 38.460 0.492 0.000 1.109 228 Y HN 0.886 nan 8.280 nan 0.000 0.511 229 G N 1.740 110.777 108.800 0.395 0.000 2.442 229 G HA2 -0.317 3.644 3.960 0.001 0.000 0.219 229 G HA3 -0.317 3.644 3.960 0.001 0.000 0.219 229 G C 1.778 176.731 174.900 0.087 0.000 1.141 229 G CA 1.135 46.335 45.100 0.167 0.000 0.763 229 G HN 0.569 nan 8.290 nan 0.000 0.554 230 S N 0.667 116.430 115.700 0.106 0.000 2.368 230 S HA -0.106 4.364 4.470 0.001 0.000 0.225 230 S C 2.314 176.828 174.600 -0.143 0.000 1.030 230 S CA 1.499 59.678 58.200 -0.035 0.000 0.999 230 S CB -0.288 62.910 63.200 -0.003 0.000 0.844 230 S HN 0.600 nan 8.310 nan 0.000 0.459 231 I N -2.781 117.622 120.570 -0.278 0.000 3.783 231 I HA 0.473 4.643 4.170 0.001 0.000 0.310 231 I C 1.144 177.225 176.117 -0.059 0.000 1.274 231 I CA 0.314 61.526 61.300 -0.148 0.000 1.294 231 I CB -0.303 37.599 38.000 -0.165 0.000 1.051 231 I HN 0.353 nan 8.210 nan 0.000 0.435 232 G N 1.316 110.074 108.800 -0.070 0.000 2.291 232 G HA2 -0.263 3.698 3.960 0.001 0.000 0.271 232 G HA3 -0.263 3.698 3.960 0.001 0.000 0.271 232 G C -0.696 173.980 174.900 -0.374 0.000 1.099 232 G CA -0.124 44.865 45.100 -0.185 0.000 0.919 232 G HN 0.481 nan 8.290 nan 0.000 0.496 233 Y N -1.674 118.704 120.300 0.130 0.000 2.504 233 Y HA 0.647 5.197 4.550 0.001 0.000 0.344 233 Y C 0.537 176.559 175.900 0.202 0.000 1.023 233 Y CA -0.994 57.234 58.100 0.214 0.000 1.020 233 Y CB 1.737 40.374 38.460 0.294 0.000 1.282 233 Y HN 0.389 nan 8.280 nan 0.000 0.454 234 c N 1.660 120.440 118.600 0.300 0.000 2.779 234 c HA 0.799 5.369 4.570 0.001 0.000 0.314 234 c C -1.240 172.840 174.090 -0.017 0.000 1.231 234 c CA -1.008 55.245 56.329 -0.128 0.000 1.652 234 c CB 0.907 43.243 42.510 -0.289 0.000 2.198 234 c HN 0.974 nan 8.230 nan 0.000 0.483 235 W N -0.538 120.594 121.300 -0.280 0.000 2.989 235 W HA 0.647 5.308 4.660 0.001 0.000 0.344 235 W C -1.461 174.925 176.519 -0.221 0.000 1.233 235 W CA -0.843 56.364 57.345 -0.231 0.000 1.187 235 W CB -0.371 29.030 29.460 -0.098 0.000 1.443 235 W HN 0.620 nan 8.180 nan 0.000 0.573 236 c N 2.387 121.051 118.600 0.107 0.000 2.398 236 c HA 0.838 5.408 4.570 0.001 0.000 0.364 236 c C 0.787 174.889 174.090 0.020 0.000 1.219 236 c CA -0.269 56.057 56.329 -0.005 0.000 2.312 236 c CB 0.402 42.898 42.510 -0.023 0.000 2.428 236 c HN 0.653 nan 8.230 nan 0.000 0.564 237 V N -0.549 119.317 119.914 -0.081 0.000 3.102 237 V HA 0.763 4.883 4.120 0.001 0.000 0.312 237 V C -0.848 175.124 176.094 -0.204 0.000 1.135 237 V CA -0.748 61.466 62.300 -0.142 0.000 1.022 237 V CB 1.353 33.150 31.823 -0.044 0.000 1.056 237 V HN 0.629 nan 8.190 nan 0.000 0.436 238 F N 0.964 120.920 119.950 0.009 0.000 2.362 238 F HA 0.562 5.089 4.527 0.000 0.000 0.311 238 F C -1.358 174.458 175.800 0.025 0.000 1.161 238 F CA -1.882 56.129 58.000 0.017 0.000 1.085 238 F CB 0.378 39.380 39.000 0.004 0.000 1.311 238 F HN 0.318 nan 8.300 nan 0.000 0.524 239 P HA -0.134 nan 4.420 nan 0.000 0.221 239 P C 0.368 177.814 177.300 0.243 0.000 1.145 239 P CA 1.266 64.501 63.100 0.225 0.000 0.795 239 P CB -0.055 31.746 31.700 0.168 0.000 0.775 240 N N -1.647 117.160 118.700 0.178 0.000 2.322 240 N HA 0.119 4.860 4.740 0.001 0.000 0.194 240 N C 1.212 176.704 175.510 -0.028 0.000 1.126 240 N CA 0.547 53.678 53.050 0.134 0.000 0.845 240 N CB -0.857 37.683 38.487 0.089 0.000 0.976 240 N HN 0.122 nan 8.380 nan 0.000 0.475 241 G N -1.242 107.370 108.800 -0.313 0.000 2.199 241 G HA2 -0.289 3.672 3.960 0.001 0.000 0.254 241 G HA3 -0.289 3.672 3.960 0.001 0.000 0.254 241 G C 0.138 174.883 174.900 -0.259 0.000 0.982 241 G CA 0.475 45.097 45.100 -0.797 0.000 0.632 241 G HN 0.463 nan 8.290 nan 0.000 0.529 242 T N 1.163 115.710 114.554 -0.012 0.000 2.901 242 T HA 0.412 4.763 4.350 0.001 0.000 0.301 242 T C 0.452 175.180 174.700 0.046 0.000 1.012 242 T CA 0.418 62.577 62.100 0.097 0.000 1.135 242 T CB 1.473 70.502 68.868 0.269 0.000 0.936 242 T HN 0.499 nan 8.240 nan 0.000 0.539 243 E N 2.426 122.592 120.200 -0.056 0.000 2.384 243 E HA 0.177 4.527 4.350 0.001 0.000 0.266 243 E C -0.647 175.805 176.600 -0.247 0.000 1.012 243 E CA -0.576 55.726 56.400 -0.163 0.000 0.901 243 E CB 0.551 30.028 29.700 -0.372 0.000 0.967 243 E HN 0.284 nan 8.360 nan 0.000 0.435 244 V N 7.116 126.798 119.914 -0.386 0.000 2.488 244 V HA 0.172 4.292 4.120 0.001 0.000 0.277 244 V C -1.983 174.031 176.094 -0.133 0.000 1.046 244 V CA -1.594 60.435 62.300 -0.451 0.000 0.986 244 V CB 0.758 32.298 31.823 -0.471 0.000 0.989 244 V HN 0.794 nan 8.190 nan 0.000 0.475 245 P HA 0.003 nan 4.420 nan 0.000 0.265 245 P C 0.430 177.728 177.300 -0.004 0.000 1.187 245 P CA 0.411 63.506 63.100 -0.009 0.000 0.766 245 P CB 0.086 31.808 31.700 0.036 0.000 0.820 246 N N 0.589 119.281 118.700 -0.013 0.000 2.727 246 N HA -0.188 4.552 4.740 0.001 0.000 0.249 246 N C 0.209 175.744 175.510 0.041 0.000 1.048 246 N CA 1.490 54.543 53.050 0.006 0.000 0.714 246 N CB -1.561 36.932 38.487 0.011 0.000 0.959 246 N HN 0.420 nan 8.380 nan 0.000 0.544 247 T N -1.527 113.065 114.554 0.063 0.000 3.043 247 T HA 0.211 4.562 4.350 0.001 0.000 0.272 247 T C 0.459 175.348 174.700 0.315 0.000 0.990 247 T CA -0.232 61.969 62.100 0.168 0.000 0.897 247 T CB 0.139 69.093 68.868 0.144 0.000 1.111 247 T HN 0.277 nan 8.240 nan 0.000 0.529 248 R N 2.236 122.864 120.500 0.214 0.000 2.316 248 R HA 0.452 4.792 4.340 0.001 0.000 0.314 248 R C -0.381 176.122 176.300 0.338 0.000 1.069 248 R CA 0.199 56.474 56.100 0.291 0.000 0.959 248 R CB 0.344 30.649 30.300 0.008 0.000 0.987 248 R HN 0.430 nan 8.270 nan 0.000 0.446 249 S N 2.372 118.398 115.700 0.543 0.000 2.703 249 S HA 0.341 4.812 4.470 0.001 0.000 0.273 249 S C -0.161 174.682 174.600 0.405 0.000 1.178 249 S CA -1.092 57.368 58.200 0.434 0.000 0.838 249 S CB 1.457 64.758 63.200 0.169 0.000 1.178 249 S HN 0.677 nan 8.310 nan 0.000 0.494 250 R N -0.082 120.519 120.500 0.168 0.000 2.509 250 R HA 0.327 4.668 4.340 0.001 0.000 0.300 250 R C 0.873 177.157 176.300 -0.027 0.000 0.985 250 R CA 0.271 56.374 56.100 0.005 0.000 1.092 250 R CB 0.702 30.932 30.300 -0.117 0.000 1.237 250 R HN 0.725 nan 8.270 nan 0.000 0.546 251 G N -0.722 108.055 108.800 -0.039 0.000 2.702 251 G HA2 0.217 4.178 3.960 0.001 0.000 0.254 251 G HA3 0.217 4.178 3.960 0.001 0.000 0.254 251 G C -0.545 174.212 174.900 -0.237 0.000 1.380 251 G CA -0.541 44.487 45.100 -0.120 0.000 1.042 251 G HN 0.144 nan 8.290 nan 0.000 0.557 252 H N -0.372 118.618 119.070 -0.134 0.000 2.562 252 H HA 0.358 4.914 4.556 0.001 0.000 0.352 252 H C -0.550 174.644 175.328 -0.223 0.000 1.125 252 H CA 0.276 56.278 56.048 -0.076 0.000 1.379 252 H CB 1.114 30.858 29.762 -0.029 0.000 1.464 252 H HN 0.415 nan 8.280 nan 0.000 0.563 253 H N 0.446 119.588 119.070 0.120 0.000 2.731 253 H HA 0.223 4.780 4.556 0.001 0.000 0.368 253 H C -0.086 175.283 175.328 0.067 0.000 1.168 253 H CA -0.744 55.351 56.048 0.078 0.000 1.181 253 H CB 1.486 31.276 29.762 0.046 0.000 1.743 253 H HN 0.620 nan 8.280 nan 0.000 0.547 254 N N 1.102 119.907 118.700 0.175 0.000 2.711 254 N HA 0.234 4.974 4.740 0.001 0.000 0.263 254 N C -1.375 174.189 175.510 0.089 0.000 1.667 254 N CA -0.154 52.960 53.050 0.106 0.000 0.785 254 N CB 0.237 38.767 38.487 0.070 0.000 1.231 254 N HN 0.418 nan 8.380 nan 0.000 0.503 255 c N 1.103 119.754 118.600 0.085 0.000 2.536 255 c HA 0.548 5.118 4.570 0.001 0.000 0.396 255 c C 0.989 175.103 174.090 0.041 0.000 1.279 255 c CA -0.563 55.795 56.329 0.050 0.000 2.148 255 c CB 0.056 42.577 42.510 0.019 0.000 2.584 255 c HN 0.559 nan 8.230 nan 0.000 0.579 256 S N 1.549 117.272 115.700 0.039 0.000 2.704 256 S HA 0.783 5.254 4.470 0.001 0.000 0.305 256 S C -0.695 173.938 174.600 0.055 0.000 1.107 256 S CA -0.792 57.436 58.200 0.047 0.000 0.993 256 S CB 1.439 64.671 63.200 0.053 0.000 1.110 256 S HN 0.879 nan 8.310 nan 0.000 0.534 257 E N -0.183 120.053 120.200 0.060 0.000 2.476 257 E HA 0.737 5.087 4.350 0.001 0.000 0.246 257 E C -0.543 176.101 176.600 0.073 0.000 0.872 257 E CA -0.976 55.467 56.400 0.072 0.000 0.867 257 E CB 1.420 31.156 29.700 0.059 0.000 1.533 257 E HN 0.586 nan 8.360 nan 0.000 0.399 258 S N 0.000 115.743 115.700 0.072 0.000 0.000 258 S HA 0.000 4.471 4.470 0.001 0.000 0.000 258 S CA 0.000 58.238 58.200 0.063 0.000 0.000 258 S CB 0.000 63.243 63.200 0.072 0.000 0.000 258 S HN 0.000 nan 8.310 nan 0.000 0.000