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 1gcq_1_B DATA FIRST_RESID 159 DATA SEQUENCE TYVQALFDFD PQEDGELGFR RGDFIHVMDN SDPNWWKGAC HGQTGMFPRN DATA SEQUENCE YVTPVNR 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 159 T HA 0.000 nan 4.350 nan 0.000 0.228 159 T C 0.000 174.450 174.700 -0.417 0.000 1.109 159 T CA 0.000 61.965 62.100 -0.224 0.000 1.349 159 T CB 0.000 68.731 68.868 -0.229 0.000 0.612 160 Y N 1.413 121.634 120.300 -0.131 0.000 2.446 160 Y HA 0.733 5.282 4.550 -0.001 0.000 0.345 160 Y C 0.207 176.136 175.900 0.048 0.000 0.984 160 Y CA -0.977 57.091 58.100 -0.054 0.000 1.058 160 Y CB 1.959 40.390 38.460 -0.049 0.000 1.220 160 Y HN 0.665 nan 8.280 nan 0.000 0.455 161 V N 0.054 120.090 119.914 0.202 0.000 2.864 161 V HA 0.625 4.744 4.120 -0.002 0.000 0.314 161 V C -1.013 175.161 176.094 0.132 0.000 1.073 161 V CA -1.087 61.317 62.300 0.173 0.000 0.956 161 V CB 1.889 33.822 31.823 0.184 0.000 1.023 161 V HN 0.802 nan 8.190 nan 0.000 0.435 162 Q N 1.872 121.705 119.800 0.055 0.000 2.316 162 Q HA 0.731 5.070 4.340 -0.002 0.000 0.264 162 Q C -0.173 175.694 176.000 -0.222 0.000 0.987 162 Q CA -0.681 55.033 55.803 -0.148 0.000 0.852 162 Q CB 1.877 30.528 28.738 -0.146 0.000 1.287 162 Q HN 1.284 nan 8.270 nan 0.000 0.448 163 A N 4.864 127.477 122.820 -0.344 0.000 2.492 163 A HA 0.175 4.494 4.320 -0.002 0.000 0.254 163 A C 0.463 177.987 177.584 -0.101 0.000 1.091 163 A CA -0.076 51.821 52.037 -0.234 0.000 0.768 163 A CB 0.078 18.938 19.000 -0.233 0.000 1.028 163 A HN 0.996 nan 8.150 nan 0.000 0.498 164 L N 1.526 122.737 121.223 -0.020 0.000 2.529 164 L HA 0.242 4.581 4.340 -0.002 0.000 0.223 164 L C -0.565 176.000 176.870 -0.509 0.000 1.113 164 L CA 0.531 55.234 54.840 -0.228 0.000 0.861 164 L CB -0.216 41.733 42.059 -0.184 0.000 1.012 164 L HN 0.690 nan 8.230 nan 0.000 0.461 165 F N -1.784 118.228 119.950 0.104 0.000 2.645 165 F HA 0.316 4.842 4.527 -0.001 0.000 0.310 165 F C -0.205 175.795 175.800 0.333 0.000 1.102 165 F CA -1.384 56.695 58.000 0.132 0.000 0.952 165 F CB 1.044 40.024 39.000 -0.033 0.000 1.326 165 F HN -0.259 nan 8.300 nan 0.000 0.456 166 D N 1.134 121.797 120.400 0.439 0.000 2.362 166 D HA 0.186 4.825 4.640 -0.002 0.000 0.242 166 D C -1.105 175.405 176.300 0.349 0.000 1.132 166 D CA 0.536 54.729 54.000 0.321 0.000 0.907 166 D CB 1.094 42.008 40.800 0.189 0.000 1.195 166 D HN 0.417 nan 8.370 nan 0.000 0.429 167 F N 1.247 121.043 119.950 -0.258 0.000 2.671 167 F HA 0.137 4.663 4.527 -0.003 0.000 0.332 167 F C -1.018 174.534 175.800 -0.414 0.000 1.189 167 F CA -0.770 56.917 58.000 -0.520 0.000 0.988 167 F CB 1.388 39.566 39.000 -1.370 0.000 1.258 167 F HN -0.013 nan 8.300 nan 0.000 0.471 168 D N 7.823 127.876 120.400 -0.579 0.000 2.434 168 D HA 0.367 5.006 4.640 -0.002 0.000 0.275 168 D C -2.348 173.616 176.300 -0.561 0.000 1.172 168 D CA -1.582 52.134 54.000 -0.473 0.000 0.916 168 D CB 1.027 41.701 40.800 -0.211 0.000 1.041 168 D HN 0.220 nan 8.370 nan 0.000 0.501 169 P HA 0.220 nan 4.420 nan 0.000 0.272 169 P C 0.371 177.519 177.300 -0.254 0.000 1.240 169 P CA -0.113 62.658 63.100 -0.549 0.000 0.791 169 P CB 1.205 32.596 31.700 -0.514 0.000 0.978 170 Q N -0.955 118.756 119.800 -0.149 0.000 2.462 170 Q HA 0.079 4.418 4.340 -0.002 0.000 0.224 170 Q C 0.093 176.056 176.000 -0.061 0.000 0.911 170 Q CA 0.236 55.987 55.803 -0.088 0.000 0.925 170 Q CB -0.017 28.686 28.738 -0.057 0.000 1.063 170 Q HN 0.419 nan 8.270 nan 0.000 0.572 171 E N 2.034 122.205 120.200 -0.048 0.000 2.414 171 E HA 0.001 4.350 4.350 -0.002 0.000 0.263 171 E C -1.012 175.581 176.600 -0.011 0.000 1.000 171 E CA 0.189 56.574 56.400 -0.026 0.000 0.914 171 E CB 0.478 30.166 29.700 -0.020 0.000 0.948 171 E HN 0.024 nan 8.360 nan 0.000 0.444 172 D N 0.889 121.285 120.400 -0.007 0.000 2.372 172 D HA 0.389 5.028 4.640 -0.002 0.000 0.243 172 D C 1.021 177.335 176.300 0.024 0.000 1.121 172 D CA 1.477 55.482 54.000 0.008 0.000 0.898 172 D CB 0.537 41.339 40.800 0.003 0.000 1.202 172 D HN 0.467 nan 8.370 nan 0.000 0.428 173 G N 2.059 110.889 108.800 0.050 0.000 2.195 173 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.246 173 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.246 173 G C 0.046 175.029 174.900 0.139 0.000 0.984 173 G CA 0.082 45.225 45.100 0.073 0.000 0.633 173 G HN 0.550 nan 8.290 nan 0.000 0.525 174 E N -0.206 120.087 120.200 0.155 0.000 2.204 174 E HA 0.587 4.936 4.350 -0.002 0.000 0.276 174 E C -0.553 176.208 176.600 0.269 0.000 0.974 174 E CA -0.985 55.587 56.400 0.286 0.000 0.815 174 E CB 2.289 32.160 29.700 0.283 0.000 1.119 174 E HN 0.185 nan 8.360 nan 0.000 0.393 175 L N 2.227 123.712 121.223 0.437 0.000 2.281 175 L HA 0.386 4.725 4.340 -0.002 0.000 0.285 175 L C 0.045 177.106 176.870 0.318 0.000 1.074 175 L CA 0.170 55.252 54.840 0.402 0.000 0.817 175 L CB 0.828 43.212 42.059 0.543 0.000 1.168 175 L HN 0.568 nan 8.230 nan 0.000 0.434 176 G N 4.463 113.347 108.800 0.140 0.000 2.400 176 G HA2 0.598 4.557 3.960 -0.002 0.000 0.301 176 G HA3 0.598 4.557 3.960 -0.002 0.000 0.301 176 G C -1.194 173.820 174.900 0.191 0.000 1.154 176 G CA -0.330 44.737 45.100 -0.056 0.000 0.852 176 G HN 0.704 nan 8.290 nan 0.000 0.511 177 F N -0.768 119.287 119.950 0.175 0.000 2.773 177 F HA 0.846 5.372 4.527 -0.002 0.000 0.314 177 F C -0.962 174.940 175.800 0.170 0.000 1.160 177 F CA -1.755 56.367 58.000 0.203 0.000 0.920 177 F CB 1.225 40.279 39.000 0.090 0.000 1.323 177 F HN 0.437 nan 8.300 nan 0.000 0.457 178 R N 0.594 121.374 120.500 0.467 0.000 2.778 178 R HA 0.513 4.852 4.340 -0.002 0.000 0.277 178 R C -0.817 175.640 176.300 0.263 0.000 0.977 178 R CA -1.192 55.081 56.100 0.288 0.000 0.950 178 R CB 1.461 31.869 30.300 0.178 0.000 1.165 178 R HN 0.835 nan 8.270 nan 0.000 0.474 179 R N 0.604 121.209 120.500 0.176 0.000 2.537 179 R HA 0.153 4.492 4.340 -0.002 0.000 0.281 179 R C 0.384 176.658 176.300 -0.043 0.000 0.988 179 R CA 1.867 58.001 56.100 0.057 0.000 1.077 179 R CB -0.142 30.151 30.300 -0.012 0.000 0.932 179 R HN 0.823 nan 8.270 nan 0.000 0.409 180 G N 2.901 111.608 108.800 -0.155 0.000 2.258 180 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.233 180 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.233 180 G C -0.324 174.295 174.900 -0.470 0.000 1.006 180 G CA 0.140 45.071 45.100 -0.280 0.000 0.620 180 G HN 0.674 nan 8.290 nan 0.000 0.511 181 D N 0.577 120.804 120.400 -0.288 0.000 2.399 181 D HA 0.486 5.125 4.640 -0.002 0.000 0.241 181 D C 0.220 176.223 176.300 -0.494 0.000 1.133 181 D CA 0.295 54.120 54.000 -0.292 0.000 0.890 181 D CB 0.281 41.029 40.800 -0.087 0.000 1.201 181 D HN 0.091 nan 8.370 nan 0.000 0.432 182 F N 1.209 121.116 119.950 -0.071 0.000 2.408 182 F HA 0.420 4.946 4.527 -0.002 0.000 0.344 182 F C 0.583 176.364 175.800 -0.031 0.000 1.112 182 F CA -0.644 57.344 58.000 -0.020 0.000 1.096 182 F CB 0.738 39.767 39.000 0.048 0.000 1.129 182 F HN 0.031 nan 8.300 nan 0.000 0.486 183 I N 2.409 123.036 120.570 0.094 0.000 2.433 183 I HA 0.215 4.383 4.170 -0.002 0.000 0.292 183 I C -0.646 175.443 176.117 -0.048 0.000 1.001 183 I CA -0.787 60.480 61.300 -0.056 0.000 1.119 183 I CB 1.796 39.572 38.000 -0.374 0.000 1.289 183 I HN 0.558 nan 8.210 nan 0.000 0.438 184 H N 5.692 124.627 119.070 -0.224 0.000 2.782 184 H HA 0.364 4.919 4.556 -0.002 0.000 0.285 184 H C -0.826 174.368 175.328 -0.224 0.000 1.093 184 H CA -0.443 55.281 56.048 -0.541 0.000 1.410 184 H CB 0.756 30.249 29.762 -0.449 0.000 1.439 184 H HN 0.326 nan 8.280 nan 0.000 0.469 185 V N 7.882 127.659 119.914 -0.229 0.000 2.521 185 V HA -0.073 4.046 4.120 -0.002 0.000 0.286 185 V C 0.993 177.093 176.094 0.009 0.000 1.034 185 V CA 0.518 62.806 62.300 -0.021 0.000 1.045 185 V CB 0.752 32.508 31.823 -0.112 0.000 0.974 185 V HN 1.030 nan 8.190 nan 0.000 0.480 186 M N 1.950 121.599 119.600 0.081 0.000 2.567 186 M HA 0.271 4.750 4.480 -0.002 0.000 0.261 186 M C 0.108 176.392 176.300 -0.026 0.000 1.180 186 M CA 0.635 55.971 55.300 0.060 0.000 1.143 186 M CB 0.620 33.275 32.600 0.091 0.000 1.319 186 M HN 0.660 nan 8.290 nan 0.000 0.490 187 D N 0.680 121.034 120.400 -0.077 0.000 2.591 187 D HA 0.134 4.773 4.640 -0.002 0.000 0.222 187 D C -1.341 174.757 176.300 -0.336 0.000 1.360 187 D CA -0.135 53.779 54.000 -0.144 0.000 0.967 187 D CB 0.776 41.550 40.800 -0.044 0.000 1.456 187 D HN 0.149 nan 8.370 nan 0.000 0.588 188 N N 1.414 119.774 118.700 -0.567 0.000 2.338 188 N HA 0.014 4.753 4.740 -0.002 0.000 0.251 188 N C 0.899 176.112 175.510 -0.495 0.000 1.199 188 N CA -0.164 52.178 53.050 -1.181 0.000 0.879 188 N CB 0.343 37.738 38.487 -1.821 0.000 1.159 188 N HN 0.160 nan 8.380 nan 0.000 0.514 189 S N -1.026 114.548 115.700 -0.209 0.000 2.383 189 S HA -0.117 4.352 4.470 -0.002 0.000 0.227 189 S C 0.527 175.154 174.600 0.045 0.000 1.026 189 S CA 0.399 58.561 58.200 -0.063 0.000 0.981 189 S CB -0.500 62.677 63.200 -0.039 0.000 0.818 189 S HN 0.390 nan 8.310 nan 0.000 0.472 190 D N 2.921 123.391 120.400 0.117 0.000 2.350 190 D HA 0.268 4.906 4.640 -0.002 0.000 0.249 190 D C -1.287 175.188 176.300 0.292 0.000 1.119 190 D CA -2.108 52.003 54.000 0.184 0.000 0.886 190 D CB 1.359 42.281 40.800 0.204 0.000 1.195 190 D HN 0.058 nan 8.370 nan 0.000 0.437 191 P HA -0.063 nan 4.420 nan 0.000 0.229 191 P C 0.012 177.352 177.300 0.067 0.000 1.160 191 P CA 0.843 64.051 63.100 0.181 0.000 0.777 191 P CB 0.474 32.237 31.700 0.105 0.000 0.814 192 N N -1.869 116.871 118.700 0.066 0.000 2.516 192 N HA 0.023 4.762 4.740 -0.002 0.000 0.197 192 N C -0.095 175.223 175.510 -0.320 0.000 1.064 192 N CA 0.456 53.460 53.050 -0.077 0.000 0.866 192 N CB 0.064 38.619 38.487 0.114 0.000 1.255 192 N HN 0.160 nan 8.380 nan 0.000 0.447 193 W N 0.662 121.901 121.300 -0.102 0.000 2.538 193 W HA 0.405 5.065 4.660 0.000 0.000 0.322 193 W C -0.896 175.621 176.519 -0.003 0.000 1.028 193 W CA -0.648 56.604 57.345 -0.156 0.000 1.228 193 W CB 0.912 30.322 29.460 -0.085 0.000 1.356 193 W HN -0.115 nan 8.180 nan 0.000 0.452 194 W N 2.820 123.819 121.300 -0.503 0.000 2.639 194 W HA 0.519 5.178 4.660 -0.003 0.000 0.347 194 W C -0.167 176.058 176.519 -0.491 0.000 1.067 194 W CA -2.201 54.828 57.345 -0.528 0.000 1.218 194 W CB 1.214 30.247 29.460 -0.710 0.000 1.393 194 W HN 0.043 nan 8.180 nan 0.000 0.557 195 K N 1.156 121.605 120.400 0.081 0.000 2.159 195 K HA 0.720 5.039 4.320 -0.002 0.000 0.266 195 K C -0.010 176.798 176.600 0.346 0.000 0.975 195 K CA -0.227 56.178 56.287 0.198 0.000 0.865 195 K CB 1.062 33.646 32.500 0.139 0.000 1.087 195 K HN 0.661 nan 8.250 nan 0.000 0.446 196 G N 1.012 110.120 108.800 0.512 0.000 2.708 196 G HA2 0.703 4.662 3.960 -0.002 0.000 0.289 196 G HA3 0.703 4.662 3.960 -0.002 0.000 0.289 196 G C -1.848 173.214 174.900 0.271 0.000 1.416 196 G CA -0.862 44.506 45.100 0.446 0.000 0.829 196 G HN 0.672 nan 8.290 nan 0.000 0.480 197 A N -1.156 121.764 122.820 0.167 0.000 2.343 197 A HA 0.794 5.113 4.320 -0.002 0.000 0.316 197 A C -0.789 176.834 177.584 0.065 0.000 1.104 197 A CA -0.615 51.484 52.037 0.104 0.000 0.768 197 A CB 1.318 20.340 19.000 0.036 0.000 1.213 197 A HN 1.758 nan 8.150 nan 0.000 0.456 198 C N 2.050 121.386 119.300 0.060 0.000 3.283 198 C HA 0.588 5.047 4.460 -0.002 0.000 0.359 198 C C -0.257 174.754 174.990 0.035 0.000 1.160 198 C CA -0.283 58.708 59.018 -0.045 0.000 1.232 198 C CB 0.526 28.207 27.740 -0.098 0.000 1.571 198 C HN 1.170 nan 8.230 nan 0.000 0.522 199 H N 2.604 121.739 119.070 0.108 0.000 2.741 199 H HA -0.210 4.345 4.556 -0.002 0.000 0.305 199 H C 1.389 176.760 175.328 0.073 0.000 1.169 199 H CA 1.914 58.016 56.048 0.089 0.000 1.144 199 H CB -1.451 28.366 29.762 0.091 0.000 1.397 199 H HN 2.112 nan 8.280 nan 0.000 0.409 200 G N -0.508 108.381 108.800 0.148 0.000 2.162 200 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.260 200 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.260 200 G C 0.122 175.079 174.900 0.095 0.000 0.976 200 G CA 0.783 45.945 45.100 0.105 0.000 0.655 200 G HN 0.626 nan 8.290 nan 0.000 0.533 201 Q N -0.812 119.057 119.800 0.116 0.000 2.544 201 Q HA 0.714 5.053 4.340 -0.002 0.000 0.291 201 Q C -0.124 175.950 176.000 0.123 0.000 1.068 201 Q CA -0.293 55.577 55.803 0.111 0.000 0.785 201 Q CB 2.229 31.041 28.738 0.123 0.000 1.481 201 Q HN 0.524 nan 8.270 nan 0.000 0.430 202 T N -2.443 112.186 114.554 0.124 0.000 2.916 202 T HA 0.954 5.303 4.350 -0.002 0.000 0.292 202 T C -0.111 174.701 174.700 0.187 0.000 1.064 202 T CA -0.222 61.969 62.100 0.153 0.000 1.011 202 T CB 2.031 70.968 68.868 0.115 0.000 1.152 202 T HN 0.866 nan 8.240 nan 0.000 0.510 203 G N 1.028 109.980 108.800 0.254 0.000 2.320 203 G HA2 0.456 4.415 3.960 -0.002 0.000 0.296 203 G HA3 0.456 4.415 3.960 -0.002 0.000 0.296 203 G C -1.519 173.619 174.900 0.396 0.000 1.306 203 G CA -1.076 44.192 45.100 0.280 0.000 0.836 203 G HN 0.768 nan 8.290 nan 0.000 0.517 204 M N 0.289 120.129 119.600 0.401 0.000 2.314 204 M HA 0.724 5.203 4.480 -0.002 0.000 0.342 204 M C -0.433 176.281 176.300 0.691 0.000 1.171 204 M CA -0.671 54.914 55.300 0.475 0.000 1.098 204 M CB 0.505 33.372 32.600 0.444 0.000 1.559 204 M HN 0.669 nan 8.290 nan 0.000 0.459 205 F N -0.184 119.975 119.950 0.348 0.000 2.654 205 F HA 0.769 5.296 4.527 -0.001 0.000 0.308 205 F C -3.142 172.073 175.800 -0.974 0.000 1.108 205 F CA -2.743 55.103 58.000 -0.256 0.000 0.957 205 F CB 0.731 39.720 39.000 -0.018 0.000 1.309 205 F HN 0.265 nan 8.300 nan 0.000 0.446 206 P HA 0.191 nan 4.420 nan 0.000 0.276 206 P C 0.570 177.423 177.300 -0.744 0.000 1.243 206 P CA -0.367 61.834 63.100 -1.499 0.000 0.768 206 P CB 1.066 32.104 31.700 -1.103 0.000 0.856 207 R N 4.025 123.969 120.500 -0.928 0.000 2.133 207 R HA -0.194 4.145 4.340 -0.002 0.000 0.247 207 R C 0.638 176.614 176.300 -0.541 0.000 1.151 207 R CA 1.797 57.275 56.100 -1.037 0.000 0.971 207 R CB -0.671 28.861 30.300 -1.280 0.000 0.866 207 R HN 0.434 nan 8.270 nan 0.000 0.447 208 N N 0.066 118.566 118.700 -0.334 0.000 2.521 208 N HA -0.109 4.630 4.740 -0.002 0.000 0.188 208 N C 0.673 176.139 175.510 -0.073 0.000 1.146 208 N CA 0.488 53.424 53.050 -0.189 0.000 0.893 208 N CB -0.141 38.229 38.487 -0.195 0.000 0.975 208 N HN 0.304 nan 8.380 nan 0.000 0.451 209 Y N 0.019 120.241 120.300 -0.131 0.000 2.517 209 Y HA 0.051 4.600 4.550 -0.002 0.000 0.281 209 Y C 1.213 177.167 175.900 0.091 0.000 1.125 209 Y CA -0.120 58.015 58.100 0.059 0.000 1.283 209 Y CB 0.382 38.910 38.460 0.112 0.000 1.042 209 Y HN -0.152 nan 8.280 nan 0.000 0.547 210 V N -3.171 116.811 119.914 0.114 0.000 3.046 210 V HA 0.774 4.893 4.120 -0.002 0.000 0.316 210 V C -0.371 175.735 176.094 0.020 0.000 1.104 210 V CA -0.667 61.645 62.300 0.019 0.000 1.006 210 V CB 1.827 33.637 31.823 -0.023 0.000 1.058 210 V HN -0.145 nan 8.190 nan 0.000 0.440 211 T N 2.631 117.204 114.554 0.032 0.000 2.900 211 T HA 0.641 4.990 4.350 -0.002 0.000 0.295 211 T C -3.065 171.696 174.700 0.102 0.000 1.044 211 T CA -1.678 60.456 62.100 0.056 0.000 0.995 211 T CB 2.169 71.053 68.868 0.028 0.000 1.072 211 T HN 0.912 nan 8.240 nan 0.000 0.473 212 P HA 0.129 nan 4.420 nan 0.000 0.268 212 P C 0.776 178.145 177.300 0.115 0.000 1.204 212 P CA -0.103 63.076 63.100 0.131 0.000 0.768 212 P CB 0.962 32.733 31.700 0.117 0.000 0.842 213 V N 3.610 123.605 119.914 0.136 0.000 2.591 213 V HA -0.195 3.924 4.120 -0.002 0.000 0.249 213 V C 2.587 178.721 176.094 0.066 0.000 1.053 213 V CA 1.889 64.266 62.300 0.128 0.000 1.068 213 V CB -1.304 30.605 31.823 0.145 0.000 0.689 213 V HN 0.659 nan 8.190 nan 0.000 0.462 214 N N 1.008 119.742 118.700 0.056 0.000 2.258 214 N HA -0.227 4.512 4.740 -0.002 0.000 0.187 214 N C 1.150 176.676 175.510 0.027 0.000 1.012 214 N CA 0.944 54.012 53.050 0.030 0.000 0.870 214 N CB -0.064 38.440 38.487 0.028 0.000 0.977 214 N HN 0.467 nan 8.380 nan 0.000 0.434 215 R N 0.000 120.523 120.500 0.038 0.000 2.786 215 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 215 R CA 0.000 56.118 56.100 0.031 0.000 0.921 215 R CB 0.000 30.321 30.300 0.035 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535