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 2c9n_1_Z DATA FIRST_RESID 178 DATA SEQUENCE KRYKNRVASR KCRAKFKQLL QHYREVAAAK SSENDRLRLL LKQMCPSLDV DATA SEQUENCE DSIIPRTPD 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 178 K HA 0.000 nan 4.320 nan 0.000 0.191 178 K C 0.000 176.631 176.600 0.051 0.000 0.988 178 K CA 0.000 56.318 56.287 0.051 0.000 0.838 178 K CB 0.000 32.517 32.500 0.028 0.000 1.064 179 R N 0.212 120.750 120.500 0.064 0.000 2.092 179 R HA -0.065 4.306 4.340 0.051 0.000 0.231 179 R C 1.758 178.104 176.300 0.078 0.000 1.119 179 R CA 1.814 57.947 56.100 0.057 0.000 0.970 179 R CB -0.248 30.085 30.300 0.056 0.000 0.864 179 R HN 0.331 nan 8.270 nan 0.000 0.440 180 Y N 1.715 122.015 120.300 -0.001 0.000 2.145 180 Y HA -0.212 4.337 4.550 -0.001 0.000 0.286 180 Y C 1.835 177.735 175.900 -0.000 0.000 1.145 180 Y CA 1.485 59.585 58.100 -0.001 0.000 1.148 180 Y CB 0.050 38.510 38.460 -0.000 0.000 0.981 180 Y HN -0.195 nan 8.280 nan 0.000 0.507 181 K N 0.456 120.794 120.400 -0.104 0.000 2.026 181 K HA -0.230 4.121 4.320 0.051 0.000 0.208 181 K C 1.976 178.473 176.600 -0.170 0.000 1.048 181 K CA 1.502 57.679 56.287 -0.182 0.000 0.929 181 K CB -0.969 31.513 32.500 -0.029 0.000 0.713 181 K HN 0.502 nan 8.250 nan 0.000 0.439 182 N N 1.186 119.830 118.700 -0.094 0.000 2.244 182 N HA -0.149 4.621 4.740 0.051 0.000 0.183 182 N C 1.942 177.397 175.510 -0.092 0.000 1.016 182 N CA 0.542 53.548 53.050 -0.073 0.000 0.866 182 N CB 0.150 38.615 38.487 -0.037 0.000 0.980 182 N HN 0.179 nan 8.380 nan 0.000 0.430 183 R N 0.601 121.033 120.500 -0.113 0.000 2.081 183 R HA -0.077 4.294 4.340 0.051 0.000 0.235 183 R C 2.121 178.337 176.300 -0.140 0.000 1.131 183 R CA 1.190 57.229 56.100 -0.102 0.000 0.960 183 R CB -0.113 30.139 30.300 -0.080 0.000 0.856 183 R HN 0.033 nan 8.270 nan 0.000 0.436 184 V N 0.906 120.672 119.914 -0.246 0.000 2.295 184 V HA -0.219 3.932 4.120 0.051 0.000 0.246 184 V C 2.475 178.490 176.094 -0.130 0.000 1.049 184 V CA 1.950 64.114 62.300 -0.226 0.000 1.024 184 V CB -0.739 30.875 31.823 -0.348 0.000 0.648 184 V HN 0.551 nan 8.190 nan 0.000 0.447 185 A N -0.443 122.307 122.820 -0.118 0.000 1.933 185 A HA -0.210 4.141 4.320 0.051 0.000 0.218 185 A C 2.471 180.025 177.584 -0.051 0.000 1.175 185 A CA 2.234 54.228 52.037 -0.071 0.000 0.628 185 A CB -0.658 18.306 19.000 -0.060 0.000 0.814 185 A HN 0.520 nan 8.150 nan 0.000 0.444 186 S N -0.302 115.365 115.700 -0.054 0.000 2.348 186 S HA -0.185 4.316 4.470 0.051 0.000 0.221 186 S C 2.066 176.650 174.600 -0.027 0.000 1.033 186 S CA 1.526 59.704 58.200 -0.038 0.000 1.010 186 S CB -0.347 62.830 63.200 -0.037 0.000 0.891 186 S HN 0.645 nan 8.310 nan 0.000 0.442 187 R N 1.184 121.664 120.500 -0.034 0.000 2.091 187 R HA -0.104 4.267 4.340 0.051 0.000 0.238 187 R C 2.455 178.747 176.300 -0.012 0.000 1.136 187 R CA 1.500 57.588 56.100 -0.021 0.000 0.959 187 R CB -0.260 30.022 30.300 -0.030 0.000 0.856 187 R HN 0.357 nan 8.270 nan 0.000 0.437 188 K N 0.494 120.880 120.400 -0.023 0.000 2.026 188 K HA -0.184 4.167 4.320 0.051 0.000 0.208 188 K C 2.257 178.859 176.600 0.004 0.000 1.048 188 K CA 1.643 57.921 56.287 -0.015 0.000 0.929 188 K CB -0.340 32.143 32.500 -0.027 0.000 0.713 188 K HN 0.220 nan 8.250 nan 0.000 0.439 189 C N 1.190 120.493 119.300 0.004 0.000 2.413 189 C HA -0.031 4.460 4.460 0.051 0.000 0.276 189 C C 2.612 177.642 174.990 0.067 0.000 1.248 189 C CA 1.046 60.080 59.018 0.026 0.000 1.742 189 C CB -0.852 26.891 27.740 0.005 0.000 2.017 189 C HN 0.477 nan 8.230 nan 0.000 0.481 190 R N 0.300 120.832 120.500 0.053 0.000 2.115 190 R HA 0.002 4.372 4.340 0.051 0.000 0.226 190 R C 2.392 178.760 176.300 0.112 0.000 1.100 190 R CA 1.347 57.505 56.100 0.097 0.000 0.980 190 R CB -0.330 30.002 30.300 0.053 0.000 0.875 190 R HN 0.621 nan 8.270 nan 0.000 0.445 191 A N 1.474 124.328 122.820 0.057 0.000 1.897 191 A HA -0.166 4.184 4.320 0.051 0.000 0.215 191 A C 2.018 179.613 177.584 0.019 0.000 1.181 191 A CA 1.240 53.295 52.037 0.030 0.000 0.620 191 A CB -0.324 18.680 19.000 0.006 0.000 0.821 191 A HN 0.212 nan 8.150 nan 0.000 0.443 192 K N -1.206 119.211 120.400 0.028 0.000 2.020 192 K HA -0.228 4.123 4.320 0.051 0.000 0.212 192 K C 1.859 178.459 176.600 -0.000 0.000 1.050 192 K CA 2.048 58.338 56.287 0.005 0.000 0.929 192 K CB -0.431 32.084 32.500 0.026 0.000 0.714 192 K HN 0.370 nan 8.250 nan 0.000 0.443 193 F N 1.970 121.909 119.950 -0.019 0.000 2.102 193 F HA -0.184 4.373 4.527 0.050 0.000 0.298 193 F C 2.025 177.821 175.800 -0.006 0.000 1.105 193 F CA 1.567 59.564 58.000 -0.005 0.000 1.239 193 F CB -0.089 38.914 39.000 0.005 0.000 0.991 193 F HN -0.046 nan 8.300 nan 0.000 0.474 194 K N 0.519 120.943 120.400 0.040 0.000 2.063 194 K HA -0.195 4.155 4.320 0.051 0.000 0.208 194 K C 2.074 178.591 176.600 -0.138 0.000 1.048 194 K CA 1.704 57.954 56.287 -0.062 0.000 0.928 194 K CB -0.729 31.801 32.500 0.050 0.000 0.713 194 K HN 0.517 nan 8.250 nan 0.000 0.442 195 Q N 0.382 120.121 119.800 -0.101 0.000 2.046 195 Q HA -0.058 4.313 4.340 0.051 0.000 0.200 195 Q C 2.377 178.270 176.000 -0.178 0.000 0.975 195 Q CA 0.964 56.700 55.803 -0.112 0.000 0.836 195 Q CB -0.159 28.523 28.738 -0.093 0.000 0.896 195 Q HN 0.239 nan 8.270 nan 0.000 0.428 196 L N 0.408 121.485 121.223 -0.244 0.000 2.013 196 L HA -0.246 4.125 4.340 0.051 0.000 0.212 196 L C 2.466 179.092 176.870 -0.406 0.000 1.073 196 L CA 0.858 55.475 54.840 -0.371 0.000 0.753 196 L CB -0.453 41.429 42.059 -0.296 0.000 0.890 196 L HN 0.291 nan 8.230 nan 0.000 0.432 197 L N -0.286 120.716 121.223 -0.368 0.000 2.012 197 L HA -0.277 4.094 4.340 0.051 0.000 0.210 197 L C 2.526 179.318 176.870 -0.130 0.000 1.073 197 L CA 1.867 56.556 54.840 -0.252 0.000 0.748 197 L CB -0.704 41.118 42.059 -0.395 0.000 0.891 197 L HN 0.292 nan 8.230 nan 0.000 0.431 198 Q N -1.627 118.097 119.800 -0.128 0.000 2.084 198 Q HA -0.304 4.066 4.340 0.051 0.000 0.202 198 Q C 2.295 178.264 176.000 -0.051 0.000 0.978 198 Q CA 1.821 57.583 55.803 -0.067 0.000 0.844 198 Q CB -0.252 28.455 28.738 -0.052 0.000 0.898 198 Q HN 0.773 nan 8.270 nan 0.000 0.426 199 H N -0.576 118.375 119.070 -0.197 0.000 2.290 199 H HA -0.197 4.391 4.556 0.052 0.000 0.298 199 H C 1.498 176.747 175.328 -0.131 0.000 1.087 199 H CA 2.471 58.392 56.048 -0.211 0.000 1.291 199 H CB -0.598 28.953 29.762 -0.352 0.000 1.369 199 H HN 0.403 nan 8.280 nan 0.000 0.492 200 Y N -0.034 120.170 120.300 -0.161 0.000 2.207 200 Y HA -0.208 4.373 4.550 0.052 0.000 0.287 200 Y C 3.066 178.866 175.900 -0.167 0.000 1.156 200 Y CA 1.004 58.982 58.100 -0.203 0.000 1.182 200 Y CB -0.124 38.280 38.460 -0.092 0.000 0.979 200 Y HN 0.151 nan 8.280 nan 0.000 0.521 201 R N 0.586 121.104 120.500 0.030 0.000 2.091 201 R HA -0.195 4.176 4.340 0.051 0.000 0.238 201 R C 1.979 178.258 176.300 -0.035 0.000 1.136 201 R CA 1.909 58.007 56.100 -0.003 0.000 0.959 201 R CB -0.119 30.174 30.300 -0.011 0.000 0.856 201 R HN 0.449 nan 8.270 nan 0.000 0.437 202 E N -0.636 119.523 120.200 -0.067 0.000 2.072 202 E HA -0.154 4.226 4.350 0.051 0.000 0.191 202 E C 1.983 178.529 176.600 -0.089 0.000 0.985 202 E CA 1.386 57.744 56.400 -0.070 0.000 0.801 202 E CB 0.067 29.729 29.700 -0.064 0.000 0.750 202 E HN 0.113 nan 8.360 nan 0.000 0.452 203 V N 1.495 121.315 119.914 -0.156 0.000 2.287 203 V HA -0.304 3.847 4.120 0.051 0.000 0.248 203 V C 2.345 178.401 176.094 -0.063 0.000 1.053 203 V CA 1.931 64.153 62.300 -0.129 0.000 1.027 203 V CB -0.777 30.939 31.823 -0.179 0.000 0.646 203 V HN 0.335 nan 8.190 nan 0.000 0.447 204 A N -0.085 122.708 122.820 -0.046 0.000 1.908 204 A HA -0.141 4.210 4.320 0.051 0.000 0.218 204 A C 2.407 179.975 177.584 -0.027 0.000 1.181 204 A CA 2.248 54.267 52.037 -0.031 0.000 0.627 204 A CB -0.773 18.213 19.000 -0.022 0.000 0.818 204 A HN 0.586 nan 8.150 nan 0.000 0.445 205 A N -0.312 122.491 122.820 -0.027 0.000 1.898 205 A HA 0.233 4.584 4.320 0.051 0.000 0.216 205 A C 2.507 180.078 177.584 -0.020 0.000 1.181 205 A CA 1.911 53.936 52.037 -0.021 0.000 0.620 205 A CB -0.994 17.994 19.000 -0.020 0.000 0.819 205 A HN 1.016 nan 8.150 nan 0.000 0.442 206 A N 0.003 122.807 122.820 -0.025 0.000 1.858 206 A HA -0.158 4.193 4.320 0.051 0.000 0.216 206 A C 2.085 179.659 177.584 -0.017 0.000 1.190 206 A CA 1.878 53.903 52.037 -0.021 0.000 0.617 206 A CB -0.385 18.600 19.000 -0.025 0.000 0.827 206 A HN 0.334 nan 8.150 nan 0.000 0.443 207 K N 0.390 120.778 120.400 -0.020 0.000 2.057 207 K HA -0.059 4.292 4.320 0.051 0.000 0.207 207 K C 2.299 178.891 176.600 -0.014 0.000 1.049 207 K CA 1.493 57.770 56.287 -0.016 0.000 0.931 207 K CB -0.905 31.584 32.500 -0.018 0.000 0.714 207 K HN 0.447 nan 8.250 nan 0.000 0.440 208 S N 1.389 117.080 115.700 -0.015 0.000 2.359 208 S HA -0.145 4.356 4.470 0.051 0.000 0.224 208 S C 2.175 176.769 174.600 -0.010 0.000 1.035 208 S CA 1.862 60.054 58.200 -0.013 0.000 1.018 208 S CB -0.311 62.881 63.200 -0.013 0.000 0.876 208 S HN 0.548 nan 8.310 nan 0.000 0.448 209 S N 1.379 117.073 115.700 -0.010 0.000 2.383 209 S HA -0.112 4.388 4.470 0.051 0.000 0.227 209 S C 1.783 176.379 174.600 -0.007 0.000 1.026 209 S CA 1.241 59.436 58.200 -0.008 0.000 0.981 209 S CB -0.455 62.740 63.200 -0.008 0.000 0.818 209 S HN 0.608 nan 8.310 nan 0.000 0.472 210 E N 1.584 121.779 120.200 -0.007 0.000 2.072 210 E HA -0.167 4.213 4.350 0.051 0.000 0.191 210 E C 1.708 178.304 176.600 -0.006 0.000 0.985 210 E CA 1.222 57.618 56.400 -0.006 0.000 0.801 210 E CB -0.188 29.508 29.700 -0.006 0.000 0.750 210 E HN 0.491 nan 8.360 nan 0.000 0.452 211 N N 1.050 119.746 118.700 -0.007 0.000 2.223 211 N HA -0.131 4.640 4.740 0.051 0.000 0.185 211 N C 1.106 176.612 175.510 -0.006 0.000 1.016 211 N CA 1.330 54.376 53.050 -0.007 0.000 0.863 211 N CB -0.189 38.294 38.487 -0.008 0.000 0.983 211 N HN 0.219 nan 8.380 nan 0.000 0.429 212 D N 0.083 120.480 120.400 -0.006 0.000 2.178 212 D HA -0.029 4.642 4.640 0.051 0.000 0.202 212 D C 1.854 178.152 176.300 -0.004 0.000 0.974 212 D CA 0.672 54.669 54.000 -0.005 0.000 0.841 212 D CB -0.036 40.761 40.800 -0.005 0.000 0.953 212 D HN 0.276 nan 8.370 nan 0.000 0.478 213 R N 0.055 120.552 120.500 -0.004 0.000 2.115 213 R HA 0.050 4.421 4.340 0.051 0.000 0.226 213 R C 2.402 178.700 176.300 -0.003 0.000 1.100 213 R CA 0.421 56.519 56.100 -0.003 0.000 0.980 213 R CB -0.247 30.051 30.300 -0.003 0.000 0.875 213 R HN 0.238 nan 8.270 nan 0.000 0.445 214 L N 0.138 121.358 121.223 -0.004 0.000 2.056 214 L HA -0.118 4.253 4.340 0.051 0.000 0.207 214 L C 2.552 179.420 176.870 -0.003 0.000 1.078 214 L CA 1.310 56.148 54.840 -0.003 0.000 0.749 214 L CB -0.296 41.761 42.059 -0.004 0.000 0.901 214 L HN 0.094 nan 8.230 nan 0.000 0.433 215 R N -0.490 120.007 120.500 -0.004 0.000 2.120 215 R HA -0.173 4.198 4.340 0.051 0.000 0.234 215 R C 2.147 178.445 176.300 -0.003 0.000 1.123 215 R CA 1.111 57.209 56.100 -0.003 0.000 0.975 215 R CB -0.331 29.967 30.300 -0.004 0.000 0.866 215 R HN 0.182 nan 8.270 nan 0.000 0.446 216 L N 0.502 121.723 121.223 -0.003 0.000 2.072 216 L HA -0.067 4.304 4.340 0.051 0.000 0.205 216 L C 1.948 178.817 176.870 -0.002 0.000 1.079 216 L CA 1.335 56.173 54.840 -0.003 0.000 0.752 216 L CB -0.459 41.599 42.059 -0.003 0.000 0.906 216 L HN 0.087 nan 8.230 nan 0.000 0.436 217 L N -0.886 120.335 121.223 -0.002 0.000 2.042 217 L HA -0.178 4.193 4.340 0.051 0.000 0.210 217 L C 2.266 179.134 176.870 -0.002 0.000 1.076 217 L CA 1.732 56.571 54.840 -0.002 0.000 0.749 217 L CB -0.811 41.247 42.059 -0.002 0.000 0.893 217 L HN 0.360 nan 8.230 nan 0.000 0.432 218 L N -0.655 120.566 121.223 -0.002 0.000 2.141 218 L HA -0.151 4.219 4.340 0.051 0.000 0.209 218 L C 2.463 179.332 176.870 -0.002 0.000 1.094 218 L CA 1.723 56.562 54.840 -0.002 0.000 0.763 218 L CB -0.784 41.273 42.059 -0.002 0.000 0.908 218 L HN 0.251 nan 8.230 nan 0.000 0.437 219 K N 0.152 120.551 120.400 -0.002 0.000 2.025 219 K HA -0.185 4.166 4.320 0.051 0.000 0.207 219 K C 2.045 178.644 176.600 -0.002 0.000 1.049 219 K CA 1.980 58.266 56.287 -0.002 0.000 0.933 219 K CB -0.316 32.183 32.500 -0.002 0.000 0.714 219 K HN 0.675 nan 8.250 nan 0.000 0.438 220 Q N -0.935 118.864 119.800 -0.002 0.000 2.482 220 Q HA -0.022 4.348 4.340 0.051 0.000 0.209 220 Q C 1.142 177.142 176.000 -0.001 0.000 0.961 220 Q CA 0.646 56.448 55.803 -0.001 0.000 0.945 220 Q CB 0.127 28.864 28.738 -0.001 0.000 1.012 220 Q HN 0.213 nan 8.270 nan 0.000 0.515 221 M N -0.335 119.265 119.600 -0.001 0.000 2.653 221 M HA 0.150 4.661 4.480 0.051 0.000 0.259 221 M C 0.220 176.520 176.300 -0.001 0.000 1.244 221 M CA 0.280 55.579 55.300 -0.001 0.000 1.163 221 M CB 0.710 33.309 32.600 -0.001 0.000 1.309 221 M HN 0.153 nan 8.290 nan 0.000 0.509 222 C N 1.051 120.350 119.300 -0.001 0.000 3.495 222 C HA 0.318 4.808 4.460 0.051 0.000 0.201 222 C C -1.315 173.674 174.990 -0.001 0.000 1.408 222 C CA -0.947 58.070 59.018 -0.001 0.000 1.367 222 C CB -0.066 27.673 27.740 -0.001 0.000 1.845 222 C HN 0.231 nan 8.230 nan 0.000 0.500 223 P HA -0.152 nan 4.420 nan 0.000 0.216 223 P C 1.172 178.471 177.300 -0.001 0.000 1.154 223 P CA 1.603 64.703 63.100 -0.001 0.000 0.865 223 P CB 0.066 31.765 31.700 -0.001 0.000 0.789 224 S N -1.009 114.691 115.700 -0.001 0.000 2.849 224 S HA 0.340 4.841 4.470 0.051 0.000 0.244 224 S C -0.072 174.527 174.600 -0.001 0.000 1.297 224 S CA -0.500 57.699 58.200 -0.001 0.000 1.241 224 S CB -1.128 62.072 63.200 -0.001 0.000 0.958 224 S HN -0.057 nan 8.310 nan 0.000 0.489 225 L N 1.204 122.426 121.223 -0.002 0.000 2.439 225 L HA 0.537 4.908 4.340 0.051 0.000 0.270 225 L C -1.187 175.682 176.870 -0.002 0.000 0.972 225 L CA -0.292 54.547 54.840 -0.002 0.000 0.836 225 L CB 1.983 44.041 42.059 -0.002 0.000 1.255 225 L HN 0.194 nan 8.230 nan 0.000 0.404 226 D N 4.233 124.632 120.400 -0.002 0.000 2.483 226 D HA 0.109 4.780 4.640 0.051 0.000 0.220 226 D C 1.028 177.326 176.300 -0.002 0.000 1.173 226 D CA 0.053 54.051 54.000 -0.002 0.000 0.964 226 D CB 1.014 41.813 40.800 -0.002 0.000 1.046 226 D HN 0.498 nan 8.370 nan 0.000 0.517 227 V N 2.939 122.851 119.914 -0.003 0.000 2.407 227 V HA -0.209 3.942 4.120 0.051 0.000 0.248 227 V C 1.844 177.936 176.094 -0.003 0.000 1.055 227 V CA 1.325 63.623 62.300 -0.003 0.000 1.049 227 V CB -0.210 31.611 31.823 -0.003 0.000 0.662 227 V HN 0.479 nan 8.190 nan 0.000 0.455 228 D N 0.199 120.597 120.400 -0.003 0.000 2.218 228 D HA -0.114 4.557 4.640 0.051 0.000 0.204 228 D C 2.199 178.497 176.300 -0.004 0.000 0.976 228 D CA 1.498 55.496 54.000 -0.004 0.000 0.853 228 D CB -0.054 40.744 40.800 -0.003 0.000 0.939 228 D HN 0.430 nan 8.370 nan 0.000 0.481 229 S N -0.209 115.489 115.700 -0.003 0.000 2.558 229 S HA 0.130 4.631 4.470 0.051 0.000 0.217 229 S C 1.967 176.565 174.600 -0.003 0.000 0.975 229 S CA -0.010 58.188 58.200 -0.003 0.000 0.912 229 S CB 0.454 63.653 63.200 -0.003 0.000 0.776 229 S HN 0.276 nan 8.310 nan 0.000 0.526 230 I N -0.018 120.550 120.570 -0.003 0.000 3.300 230 I HA 0.290 4.490 4.170 0.051 0.000 0.279 230 I C 0.010 176.124 176.117 -0.004 0.000 1.172 230 I CA 0.809 62.107 61.300 -0.003 0.000 1.431 230 I CB 0.437 38.435 38.000 -0.003 0.000 1.240 230 I HN 0.084 nan 8.210 nan 0.000 0.453 231 I N 3.372 123.939 120.570 -0.004 0.000 2.649 231 I HA 0.238 4.439 4.170 0.051 0.000 0.275 231 I C -2.500 173.614 176.117 -0.005 0.000 1.153 231 I CA -1.614 59.683 61.300 -0.005 0.000 1.069 231 I CB 1.364 39.361 38.000 -0.005 0.000 1.227 231 I HN -0.139 nan 8.210 nan 0.000 0.505 232 P HA 0.087 nan 4.420 nan 0.000 0.268 232 P C -0.428 176.869 177.300 -0.006 0.000 1.208 232 P CA -0.151 62.945 63.100 -0.006 0.000 0.777 232 P CB 0.685 32.381 31.700 -0.006 0.000 0.875 233 R N 0.595 121.092 120.500 -0.006 0.000 2.522 233 R HA 0.171 4.542 4.340 0.051 0.000 0.284 233 R C 0.372 176.667 176.300 -0.008 0.000 1.032 233 R CA 0.177 56.273 56.100 -0.007 0.000 1.049 233 R CB -0.318 29.978 30.300 -0.006 0.000 0.956 233 R HN 0.440 nan 8.270 nan 0.000 0.422 234 T N 5.841 120.389 114.554 -0.010 0.000 2.799 234 T HA 0.103 4.483 4.350 0.051 0.000 0.296 234 T C -2.003 172.691 174.700 -0.011 0.000 0.947 234 T CA -0.955 61.138 62.100 -0.012 0.000 1.141 234 T CB 0.760 69.619 68.868 -0.015 0.000 0.891 234 T HN 0.313 nan 8.240 nan 0.000 0.533 235 P HA 0.069 nan 4.420 nan 0.000 0.245 235 P C 0.234 177.528 177.300 -0.011 0.000 1.670 235 P CA -0.158 62.937 63.100 -0.010 0.000 1.146 235 P CB -0.310 31.385 31.700 -0.009 0.000 1.954 236 D N 0.000 120.393 120.400 -0.011 0.000 0.000 236 D HA 0.000 4.671 4.640 0.051 0.000 0.000 236 D CA 0.000 53.993 54.000 -0.012 0.000 0.000 236 D CB 0.000 40.795 40.800 -0.009 0.000 0.000 236 D HN 0.000 nan 8.370 nan 0.000 0.000