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 3ex7_1_I DATA FIRST_RESID 167 DATA SEQUENCE PKHLDDDEDR KNPAYIPRKG LFFEHDLRXX XXXXXXXXXX XXXXXXXXXG DATA SEQUENCE RWEHDKFRED EQAPKSRQEL IALYGYDIRS AHN 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 167 P HA 0.000 nan 4.420 nan 0.000 0.216 167 P C 0.000 177.218 177.300 -0.137 0.000 1.155 167 P CA 0.000 63.020 63.100 -0.134 0.000 0.800 167 P CB 0.000 31.655 31.700 -0.076 0.000 0.726 168 K N 0.179 120.459 120.400 -0.200 0.000 2.610 168 K HA 0.228 4.547 4.320 -0.002 0.000 0.274 168 K C -0.285 176.226 176.600 -0.147 0.000 1.049 168 K CA -0.596 55.615 56.287 -0.126 0.000 0.945 168 K CB 1.043 33.513 32.500 -0.049 0.000 1.313 168 K HN 0.024 nan 8.250 nan 0.000 0.463 169 H N 1.322 120.395 119.070 0.004 0.000 2.546 169 H HA 0.078 4.633 4.556 -0.002 0.000 0.277 169 H C 0.277 175.610 175.328 0.008 0.000 1.004 169 H CA 0.828 56.879 56.048 0.005 0.000 1.231 169 H CB 0.488 30.251 29.762 0.002 0.000 1.382 169 H HN 0.274 nan 8.280 nan 0.000 0.580 170 L N 1.456 122.735 121.223 0.094 0.000 2.322 170 L HA 0.165 4.504 4.340 -0.002 0.000 0.281 170 L C 0.289 177.186 176.870 0.045 0.000 1.014 170 L CA -0.799 54.082 54.840 0.067 0.000 0.815 170 L CB 1.942 44.037 42.059 0.061 0.000 1.247 170 L HN -0.047 nan 8.230 nan 0.000 0.421 171 D N 1.322 121.749 120.400 0.046 0.000 2.360 171 D HA -0.034 4.605 4.640 -0.002 0.000 0.242 171 D C 0.832 177.166 176.300 0.057 0.000 1.184 171 D CA -0.149 53.874 54.000 0.039 0.000 0.930 171 D CB 1.044 41.865 40.800 0.035 0.000 1.161 171 D HN 0.456 nan 8.370 nan 0.000 0.447 172 D N 0.086 120.516 120.400 0.050 0.000 2.190 172 D HA -0.186 4.453 4.640 -0.002 0.000 0.200 172 D C 1.214 177.581 176.300 0.111 0.000 0.992 172 D CA 1.102 55.141 54.000 0.065 0.000 0.854 172 D CB -0.050 40.779 40.800 0.048 0.000 0.936 172 D HN 0.617 nan 8.370 nan 0.000 0.462 173 D N 0.202 120.661 120.400 0.099 0.000 2.347 173 D HA -0.094 4.545 4.640 -0.002 0.000 0.213 173 D C 0.987 177.395 176.300 0.180 0.000 0.985 173 D CA 0.395 54.458 54.000 0.105 0.000 0.879 173 D CB -0.285 40.538 40.800 0.038 0.000 0.919 173 D HN 0.257 nan 8.370 nan 0.000 0.526 174 E N -0.018 120.303 120.200 0.202 0.000 2.481 174 E HA 0.027 4.376 4.350 -0.002 0.000 0.198 174 E C -0.302 176.457 176.600 0.264 0.000 1.027 174 E CA -0.211 56.343 56.400 0.257 0.000 0.900 174 E CB 0.415 30.191 29.700 0.126 0.000 0.993 174 E HN 0.053 nan 8.360 nan 0.000 0.482 175 D N 1.412 121.937 120.400 0.208 0.000 2.411 175 D HA 0.041 4.680 4.640 -0.002 0.000 0.225 175 D C 1.049 177.165 176.300 -0.306 0.000 1.156 175 D CA -0.127 53.868 54.000 -0.008 0.000 0.874 175 D CB 0.476 41.286 40.800 0.017 0.000 1.034 175 D HN -0.074 nan 8.370 nan 0.000 0.502 176 R N 3.372 123.424 120.500 -0.746 0.000 2.134 176 R HA -0.206 4.133 4.340 -0.002 0.000 0.248 176 R C 1.121 177.122 176.300 -0.499 0.000 1.143 176 R CA 1.336 56.746 56.100 -1.149 0.000 0.957 176 R CB 0.189 30.100 30.300 -0.647 0.000 0.867 176 R HN 0.258 nan 8.270 nan 0.000 0.441 177 K N 0.558 120.808 120.400 -0.250 0.000 2.366 177 K HA -0.016 4.303 4.320 -0.002 0.000 0.198 177 K C 0.538 177.106 176.600 -0.053 0.000 1.044 177 K CA 0.077 56.294 56.287 -0.116 0.000 0.973 177 K CB -0.335 32.119 32.500 -0.078 0.000 0.767 177 K HN 0.254 nan 8.250 nan 0.000 0.475 178 N N 1.549 120.229 118.700 -0.033 0.000 2.488 178 N HA 0.029 4.768 4.740 -0.002 0.000 0.274 178 N C -2.102 173.460 175.510 0.087 0.000 1.111 178 N CA -1.473 51.599 53.050 0.036 0.000 0.974 178 N CB 1.643 40.167 38.487 0.061 0.000 1.089 178 N HN -0.200 nan 8.380 nan 0.000 0.465 179 P HA -0.080 nan 4.420 nan 0.000 0.218 179 P C 0.278 177.632 177.300 0.090 0.000 1.148 179 P CA 1.153 64.295 63.100 0.070 0.000 0.822 179 P CB 0.181 31.907 31.700 0.043 0.000 0.784 180 A N -2.283 120.592 122.820 0.091 0.000 2.327 180 A HA 0.005 4.324 4.320 -0.002 0.000 0.228 180 A C 0.286 177.939 177.584 0.115 0.000 1.275 180 A CA -0.397 51.689 52.037 0.082 0.000 0.875 180 A CB -1.577 17.459 19.000 0.059 0.000 0.925 180 A HN 0.092 nan 8.150 nan 0.000 0.493 181 Y N 0.268 120.582 120.300 0.024 0.000 2.620 181 Y HA 0.298 4.847 4.550 -0.002 0.000 0.330 181 Y C -0.367 175.559 175.900 0.044 0.000 1.186 181 Y CA -0.535 57.583 58.100 0.029 0.000 1.467 181 Y CB 0.082 38.557 38.460 0.025 0.000 1.262 181 Y HN 0.199 nan 8.280 nan 0.000 0.550 182 I N 9.688 129.917 120.570 -0.568 0.000 2.359 182 I HA 0.308 4.477 4.170 -0.002 0.000 0.284 182 I C -2.284 173.389 176.117 -0.740 0.000 1.018 182 I CA -2.124 58.895 61.300 -0.470 0.000 1.173 182 I CB 1.153 39.058 38.000 -0.159 0.000 1.326 182 I HN 0.543 nan 8.210 nan 0.000 0.462 183 P HA 0.184 nan 4.420 nan 0.000 0.265 183 P C 0.090 177.432 177.300 0.070 0.000 1.222 183 P CA 0.020 63.011 63.100 -0.182 0.000 0.767 183 P CB 0.494 32.285 31.700 0.152 0.000 0.801 184 R N 1.662 122.071 120.500 -0.151 0.000 2.509 184 R HA 0.168 4.507 4.340 -0.002 0.000 0.297 184 R C 0.149 176.064 176.300 -0.642 0.000 0.951 184 R CA -0.053 55.691 56.100 -0.594 0.000 1.103 184 R CB 0.544 30.351 30.300 -0.822 0.000 1.283 184 R HN 0.369 nan 8.270 nan 0.000 0.534 185 K N 0.788 121.033 120.400 -0.257 0.000 2.235 185 K HA 0.621 4.940 4.320 -0.002 0.000 0.266 185 K C -0.235 176.264 176.600 -0.168 0.000 0.980 185 K CA -0.356 55.815 56.287 -0.194 0.000 0.849 185 K CB 2.001 34.478 32.500 -0.038 0.000 1.098 185 K HN 0.160 nan 8.250 nan 0.000 0.445 186 G N 1.008 109.650 108.800 -0.264 0.000 2.333 186 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.330 186 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.330 186 G C -0.023 174.722 174.900 -0.258 0.000 1.465 186 G CA -1.045 43.964 45.100 -0.153 0.000 0.996 186 G HN 0.490 nan 8.290 nan 0.000 0.655 187 L N 0.628 121.849 121.223 -0.004 0.000 2.465 187 L HA 0.067 4.406 4.340 -0.002 0.000 0.224 187 L C 2.648 179.526 176.870 0.014 0.000 1.145 187 L CA 1.470 56.313 54.840 0.005 0.000 0.834 187 L CB -0.579 41.518 42.059 0.063 0.000 0.944 187 L HN 0.628 nan 8.230 nan 0.000 0.451 188 F N -1.719 118.269 119.950 0.064 0.000 2.293 188 F HA -0.025 4.501 4.527 -0.002 0.000 0.297 188 F C 1.074 176.897 175.800 0.038 0.000 1.089 188 F CA -0.397 57.627 58.000 0.041 0.000 1.377 188 F CB -0.820 38.209 39.000 0.048 0.000 1.051 188 F HN -0.196 nan 8.300 nan 0.000 0.511 189 F N 2.942 122.437 119.950 -0.759 0.000 2.487 189 F HA 0.199 4.725 4.527 -0.002 0.000 0.364 189 F C 0.781 176.404 175.800 -0.295 0.000 1.126 189 F CA -0.298 57.425 58.000 -0.462 0.000 1.135 189 F CB 0.109 38.785 39.000 -0.540 0.000 1.127 189 F HN 0.097 nan 8.300 nan 0.000 0.559 190 E N 3.746 123.608 120.200 -0.563 0.000 2.501 190 E HA 0.039 4.388 4.350 -0.002 0.000 0.200 190 E C -0.100 176.227 176.600 -0.455 0.000 1.016 190 E CA -0.234 55.933 56.400 -0.389 0.000 0.921 190 E CB 0.122 29.647 29.700 -0.291 0.000 1.034 190 E HN 0.559 nan 8.360 nan 0.000 0.468 191 H N 0.743 119.521 119.070 -0.485 0.000 2.607 191 H HA 0.083 4.639 4.556 -0.002 0.000 0.367 191 H C -0.289 174.996 175.328 -0.072 0.000 1.181 191 H CA -0.010 55.848 56.048 -0.317 0.000 1.402 191 H CB 0.794 30.270 29.762 -0.477 0.000 1.474 191 H HN 0.010 nan 8.280 nan 0.000 0.596 192 D N 2.157 122.624 120.400 0.111 0.000 2.411 192 D HA 0.159 4.798 4.640 -0.002 0.000 0.225 192 D C -0.577 175.789 176.300 0.110 0.000 1.156 192 D CA -0.370 53.684 54.000 0.089 0.000 0.874 192 D CB -0.125 40.703 40.800 0.048 0.000 1.034 192 D HN 0.262 nan 8.370 nan 0.000 0.502 193 L N 4.920 126.227 121.223 0.140 0.000 2.259 193 L HA 0.401 4.740 4.340 -0.002 0.000 0.288 193 L C 1.288 178.196 176.870 0.063 0.000 1.051 193 L CA -0.682 54.226 54.840 0.114 0.000 0.824 193 L CB 0.696 42.839 42.059 0.139 0.000 1.206 193 L HN 0.271 nan 8.230 nan 0.000 0.429 217 R N 0.747 121.312 120.500 0.109 0.000 2.538 217 R HA 0.048 4.387 4.340 -0.002 0.000 0.282 217 R C 0.008 176.458 176.300 0.250 0.000 1.009 217 R CA -0.137 56.042 56.100 0.131 0.000 1.063 217 R CB 0.425 30.764 30.300 0.065 0.000 0.945 217 R HN 0.479 nan 8.270 nan 0.000 0.414 218 W N 2.330 123.590 121.300 -0.067 0.000 2.181 218 W HA 0.078 4.738 4.660 -0.000 0.000 0.335 218 W C 0.812 177.241 176.519 -0.150 0.000 1.310 218 W CA 0.137 57.418 57.345 -0.106 0.000 1.226 218 W CB 0.206 29.589 29.460 -0.129 0.000 1.155 218 W HN 0.321 nan 8.180 nan 0.000 0.565 219 E N 0.964 121.174 120.200 0.017 0.000 2.336 219 E HA 0.172 4.521 4.350 -0.002 0.000 0.267 219 E C -0.952 175.551 176.600 -0.162 0.000 0.906 219 E CA -1.066 55.298 56.400 -0.060 0.000 0.781 219 E CB 1.316 31.024 29.700 0.013 0.000 1.261 219 E HN 0.372 nan 8.360 nan 0.000 0.436 220 H N 1.129 120.237 119.070 0.063 0.000 2.638 220 H HA 0.051 4.606 4.556 -0.002 0.000 0.232 220 H C 0.350 175.733 175.328 0.092 0.000 1.756 220 H CA -0.103 55.980 56.048 0.057 0.000 1.234 220 H CB 0.025 29.783 29.762 -0.006 0.000 1.616 220 H HN 0.321 nan 8.280 nan 0.000 0.510 221 D N -0.242 120.232 120.400 0.123 0.000 2.340 221 D HA -0.077 4.562 4.640 -0.002 0.000 0.220 221 D C 1.099 177.457 176.300 0.097 0.000 1.039 221 D CA 0.239 54.299 54.000 0.100 0.000 0.866 221 D CB 0.347 41.175 40.800 0.046 0.000 0.913 221 D HN 0.276 nan 8.370 nan 0.000 0.523 222 K N -0.291 120.182 120.400 0.122 0.000 2.354 222 K HA 0.071 4.390 4.320 -0.002 0.000 0.194 222 K C 0.190 176.870 176.600 0.134 0.000 1.038 222 K CA -0.494 55.850 56.287 0.095 0.000 1.052 222 K CB 0.372 32.912 32.500 0.066 0.000 0.861 222 K HN 0.116 nan 8.250 nan 0.000 0.535 223 F N 3.294 123.274 119.950 0.049 0.000 2.533 223 F HA 0.028 4.554 4.527 -0.001 0.000 0.378 223 F C -0.079 175.736 175.800 0.024 0.000 1.070 223 F CA -0.056 57.967 58.000 0.039 0.000 1.172 223 F CB 0.343 39.372 39.000 0.049 0.000 1.085 223 F HN -0.209 nan 8.300 nan 0.000 0.552 224 R N 5.375 125.586 120.500 -0.482 0.000 2.288 224 R HA 0.124 4.463 4.340 -0.002 0.000 0.326 224 R C 0.924 176.812 176.300 -0.688 0.000 0.959 224 R CA -0.581 55.275 56.100 -0.406 0.000 0.834 224 R CB 1.379 31.553 30.300 -0.210 0.000 1.157 224 R HN 0.702 nan 8.270 nan 0.000 0.470 225 E N 2.382 122.248 120.200 -0.558 0.000 2.065 225 E HA -0.270 4.079 4.350 -0.002 0.000 0.201 225 E C 0.577 177.020 176.600 -0.260 0.000 1.016 225 E CA 2.113 58.274 56.400 -0.398 0.000 0.818 225 E CB 0.165 29.841 29.700 -0.039 0.000 0.749 225 E HN 0.539 nan 8.360 nan 0.000 0.453 226 D N -0.060 120.236 120.400 -0.174 0.000 2.178 226 D HA -0.109 4.530 4.640 -0.002 0.000 0.202 226 D C 1.471 177.699 176.300 -0.121 0.000 0.974 226 D CA 0.983 54.917 54.000 -0.110 0.000 0.841 226 D CB -0.203 40.553 40.800 -0.073 0.000 0.953 226 D HN 0.428 nan 8.370 nan 0.000 0.478 227 E N -0.058 120.044 120.200 -0.165 0.000 2.481 227 E HA -0.024 4.325 4.350 -0.002 0.000 0.195 227 E C 1.234 177.745 176.600 -0.149 0.000 1.047 227 E CA 0.261 56.579 56.400 -0.137 0.000 0.867 227 E CB 0.285 29.909 29.700 -0.126 0.000 0.858 227 E HN 0.152 nan 8.360 nan 0.000 0.513 228 Q N -0.489 119.177 119.800 -0.224 0.000 2.282 228 Q HA 0.216 4.555 4.340 -0.002 0.000 0.206 228 Q C 0.273 176.243 176.000 -0.051 0.000 0.878 228 Q CA -0.067 55.638 55.803 -0.164 0.000 0.944 228 Q CB 0.897 29.439 28.738 -0.327 0.000 1.100 228 Q HN 0.096 nan 8.270 nan 0.000 0.509 229 A N 2.301 125.090 122.820 -0.051 0.000 2.327 229 A HA 0.466 4.785 4.320 -0.002 0.000 0.255 229 A C -1.932 175.649 177.584 -0.005 0.000 1.099 229 A CA -0.858 51.171 52.037 -0.012 0.000 0.801 229 A CB -0.485 18.505 19.000 -0.016 0.000 1.062 229 A HN 0.004 nan 8.150 nan 0.000 0.496 230 P HA 0.218 nan 4.420 nan 0.000 0.272 230 P C -0.562 176.740 177.300 0.003 0.000 1.240 230 P CA -0.331 62.773 63.100 0.008 0.000 0.791 230 P CB 0.320 32.026 31.700 0.011 0.000 0.978 231 K N 0.535 120.939 120.400 0.007 0.000 2.485 231 K HA 0.145 4.464 4.320 -0.002 0.000 0.277 231 K C 0.684 177.288 176.600 0.007 0.000 0.990 231 K CA 0.044 56.335 56.287 0.007 0.000 0.994 231 K CB 0.072 32.584 32.500 0.021 0.000 0.906 231 K HN 0.563 nan 8.250 nan 0.000 0.488 232 S N 1.847 117.549 115.700 0.002 0.000 2.579 232 S HA 0.028 4.497 4.470 -0.002 0.000 0.275 232 S C 1.197 175.803 174.600 0.009 0.000 1.345 232 S CA -0.496 57.706 58.200 0.004 0.000 1.031 232 S CB 1.378 64.577 63.200 -0.001 0.000 0.892 232 S HN 0.764 nan 8.310 nan 0.000 0.529 233 R N 0.979 121.486 120.500 0.012 0.000 2.103 233 R HA -0.175 4.164 4.340 -0.002 0.000 0.242 233 R C 2.239 178.548 176.300 0.016 0.000 1.142 233 R CA 1.959 58.069 56.100 0.017 0.000 0.960 233 R CB -0.359 29.953 30.300 0.020 0.000 0.858 233 R HN 0.789 nan 8.270 nan 0.000 0.439 234 Q N 0.327 120.133 119.800 0.010 0.000 1.993 234 Q HA -0.244 4.095 4.340 -0.002 0.000 0.202 234 Q C 2.000 177.998 176.000 -0.004 0.000 0.984 234 Q CA 1.956 57.762 55.803 0.005 0.000 0.837 234 Q CB -0.311 28.428 28.738 0.000 0.000 0.902 234 Q HN 0.518 nan 8.270 nan 0.000 0.423 235 E N 0.426 120.622 120.200 -0.008 0.000 2.114 235 E HA -0.216 4.133 4.350 -0.002 0.000 0.199 235 E C 2.141 178.726 176.600 -0.025 0.000 1.008 235 E CA 1.207 57.594 56.400 -0.021 0.000 0.810 235 E CB -0.107 29.584 29.700 -0.014 0.000 0.739 235 E HN 0.268 nan 8.360 nan 0.000 0.456 236 L N 0.202 121.433 121.223 0.014 0.000 2.027 236 L HA -0.153 4.186 4.340 -0.002 0.000 0.206 236 L C 2.625 179.518 176.870 0.038 0.000 1.074 236 L CA 0.930 55.815 54.840 0.074 0.000 0.745 236 L CB -0.437 41.667 42.059 0.075 0.000 0.898 236 L HN 0.244 nan 8.230 nan 0.000 0.433 237 I N 0.310 120.890 120.570 0.017 0.000 2.163 237 I HA -0.317 3.852 4.170 -0.002 0.000 0.243 237 I C 2.855 178.971 176.117 -0.002 0.000 1.085 237 I CA 1.299 62.615 61.300 0.026 0.000 1.347 237 I CB -0.484 37.541 38.000 0.041 0.000 1.044 237 I HN 0.220 nan 8.210 nan 0.000 0.408 238 A N 0.461 123.263 122.820 -0.029 0.000 1.940 238 A HA -0.226 4.093 4.320 -0.002 0.000 0.219 238 A C 2.225 179.740 177.584 -0.114 0.000 1.176 238 A CA 1.723 53.728 52.037 -0.053 0.000 0.631 238 A CB -0.679 18.290 19.000 -0.052 0.000 0.814 238 A HN 0.394 nan 8.150 nan 0.000 0.446 239 L N -2.299 118.798 121.223 -0.210 0.000 2.102 239 L HA 0.063 4.402 4.340 -0.002 0.000 0.202 239 L C 1.907 178.459 176.870 -0.531 0.000 1.076 239 L CA 1.821 56.394 54.840 -0.444 0.000 0.761 239 L CB -0.586 41.055 42.059 -0.696 0.000 0.921 239 L HN 0.440 nan 8.230 nan 0.000 0.444 240 Y N -0.625 119.610 120.300 -0.108 0.000 2.458 240 Y HA 0.458 5.007 4.550 -0.001 0.000 0.254 240 Y C 1.811 177.702 175.900 -0.014 0.000 1.120 240 Y CA 0.099 58.115 58.100 -0.139 0.000 1.282 240 Y CB -0.092 38.118 38.460 -0.415 0.000 1.109 240 Y HN 0.218 nan 8.280 nan 0.000 0.526 241 G N 0.223 109.090 108.800 0.112 0.000 2.148 241 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.254 241 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.254 241 G C -0.279 174.800 174.900 0.299 0.000 0.981 241 G CA 0.550 45.756 45.100 0.176 0.000 0.670 241 G HN 0.602 nan 8.290 nan 0.000 0.528 242 Y N -3.062 117.317 120.300 0.131 0.000 2.638 242 Y HA 0.567 5.116 4.550 -0.001 0.000 0.334 242 Y C -0.972 174.991 175.900 0.104 0.000 1.182 242 Y CA -1.463 56.696 58.100 0.097 0.000 1.102 242 Y CB 0.423 38.932 38.460 0.083 0.000 1.343 242 Y HN 0.016 nan 8.280 nan 0.000 0.463 243 D N 2.866 123.350 120.400 0.139 0.000 2.357 243 D HA 0.016 4.655 4.640 -0.002 0.000 0.265 243 D C 0.940 177.250 176.300 0.015 0.000 1.334 243 D CA 0.533 54.557 54.000 0.039 0.000 0.984 243 D CB 0.645 41.495 40.800 0.084 0.000 1.077 243 D HN 0.764 nan 8.370 nan 0.000 0.514 244 I N 4.250 124.637 120.570 -0.305 0.000 2.248 244 I HA -0.251 3.918 4.170 -0.002 0.000 0.248 244 I C 1.723 177.825 176.117 -0.026 0.000 1.107 244 I CA 1.145 62.250 61.300 -0.324 0.000 1.373 244 I CB 0.114 37.724 38.000 -0.651 0.000 1.055 244 I HN 0.283 nan 8.210 nan 0.000 0.418 245 R N 1.067 121.549 120.500 -0.031 0.000 2.753 245 R HA 0.031 4.370 4.340 -0.002 0.000 0.213 245 R C -0.028 176.305 176.300 0.054 0.000 1.591 245 R CA 0.253 56.360 56.100 0.011 0.000 1.410 245 R CB -1.101 29.202 30.300 0.005 0.000 0.985 245 R HN 0.320 nan 8.270 nan 0.000 0.496 246 S N -1.147 114.620 115.700 0.112 0.000 2.661 246 S HA 0.481 4.950 4.470 -0.002 0.000 0.268 246 S C -1.085 173.599 174.600 0.141 0.000 1.162 246 S CA -0.763 57.506 58.200 0.115 0.000 0.817 246 S CB 1.261 64.529 63.200 0.114 0.000 1.141 246 S HN 0.327 nan 8.310 nan 0.000 0.477 247 A N 1.582 124.434 122.820 0.053 0.000 2.445 247 A HA 0.382 4.701 4.320 -0.002 0.000 0.242 247 A C 0.226 177.714 177.584 -0.159 0.000 1.075 247 A CA -0.005 52.023 52.037 -0.015 0.000 0.777 247 A CB -0.314 18.658 19.000 -0.046 0.000 1.013 247 A HN 0.816 nan 8.150 nan 0.000 0.493 248 H N 2.803 121.694 119.070 -0.299 0.000 2.886 248 H HA 0.241 4.796 4.556 -0.002 0.000 0.329 248 H C -0.801 174.254 175.328 -0.456 0.000 1.044 248 H CA 0.229 55.915 56.048 -0.603 0.000 1.456 248 H CB 0.363 29.926 29.762 -0.331 0.000 1.464 248 H HN 0.706 nan 8.280 nan 0.000 0.573 249 N N 0.000 118.252 118.700 -0.746 0.000 1.763 249 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 249 N CA 0.000 52.740 53.050 -0.516 0.000 0.885 249 N CB 0.000 38.305 38.487 -0.303 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667