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 2o8g_1_I DATA FIRST_RESID 12 DATA SEQUENCE KGILKNXXXX XXXXXXXXXX XXXXXXXXXX XXKSQKWDEM NILATXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLS PEEREKKRQF EMKRKLHYNE GLNIKLARQL DATA SEQUENCE ISKDLHDD 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.599 176.600 -0.002 0.000 0.988 12 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 12 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 13 G N 1.496 110.295 108.800 -0.001 0.000 2.690 13 G HA2 0.342 4.270 3.960 -0.053 0.000 0.239 13 G HA3 0.342 4.270 3.960 -0.053 0.000 0.239 13 G C 0.685 175.584 174.900 -0.002 0.000 1.233 13 G CA -0.474 44.625 45.100 -0.001 0.000 0.847 13 G HN 0.938 nan 8.290 nan 0.000 0.588 14 I N -1.243 119.326 120.570 -0.002 0.000 4.081 14 I HA 0.399 4.537 4.170 -0.053 0.000 0.333 14 I C 0.184 176.299 176.117 -0.003 0.000 1.413 14 I CA -0.497 60.801 61.300 -0.003 0.000 1.110 14 I CB 0.469 38.466 38.000 -0.004 0.000 1.082 14 I HN 0.207 nan 8.210 nan 0.000 0.402 15 L N 2.144 123.365 121.223 -0.002 0.000 2.342 15 L HA 0.325 4.633 4.340 -0.053 0.000 0.285 15 L C 1.080 177.948 176.870 -0.003 0.000 1.095 15 L CA 0.434 55.273 54.840 -0.002 0.000 0.843 15 L CB 0.611 42.670 42.059 -0.001 0.000 1.201 15 L HN 0.115 nan 8.230 nan 0.000 0.445 16 K N 2.292 122.690 120.400 -0.004 0.000 2.155 16 K HA -0.018 4.270 4.320 -0.053 0.000 0.203 16 K C 0.426 177.024 176.600 -0.003 0.000 1.052 16 K CA 1.115 57.400 56.287 -0.004 0.000 0.948 16 K CB -0.000 32.496 32.500 -0.005 0.000 0.728 16 K HN 0.813 nan 8.250 nan 0.000 0.448 45 S N 1.025 116.688 115.700 -0.062 0.000 2.454 45 S HA 0.159 4.598 4.470 -0.053 0.000 0.306 45 S C -0.955 173.573 174.600 -0.121 0.000 1.100 45 S CA -0.585 57.569 58.200 -0.078 0.000 1.087 45 S CB 1.191 64.355 63.200 -0.061 0.000 1.019 45 S HN 0.483 nan 8.310 nan 0.000 0.480 46 Q N 3.429 123.131 119.800 -0.163 0.000 2.296 46 Q HA 0.276 4.585 4.340 -0.053 0.000 0.262 46 Q C -1.038 174.734 176.000 -0.379 0.000 0.981 46 Q CA 0.377 56.013 55.803 -0.279 0.000 0.905 46 Q CB 0.473 29.022 28.738 -0.315 0.000 1.186 46 Q HN 0.562 nan 8.270 nan 0.000 0.399 47 K N 2.894 123.033 120.400 -0.435 0.000 2.346 47 K HA 0.554 4.842 4.320 -0.053 0.000 0.238 47 K C -1.279 174.964 176.600 -0.595 0.000 1.039 47 K CA -0.425 55.610 56.287 -0.420 0.000 0.861 47 K CB 1.229 33.631 32.500 -0.164 0.000 1.278 47 K HN 0.441 nan 8.250 nan 0.000 0.460 48 W N 0.342 121.642 121.300 -0.001 0.000 2.632 48 W HA 0.249 4.877 4.660 -0.053 0.000 0.328 48 W C -0.445 176.073 176.519 -0.001 0.000 1.044 48 W CA -0.499 56.845 57.345 -0.001 0.000 1.225 48 W CB 1.277 30.736 29.460 -0.001 0.000 1.396 48 W HN 0.451 nan 8.180 nan 0.000 0.499 49 D N 2.773 123.327 120.400 0.258 0.000 2.416 49 D HA -0.010 4.598 4.640 -0.053 0.000 0.240 49 D C 1.174 177.556 176.300 0.136 0.000 1.250 49 D CA 0.437 54.525 54.000 0.147 0.000 0.967 49 D CB 0.544 41.409 40.800 0.108 0.000 1.059 49 D HN 0.300 nan 8.370 nan 0.000 0.512 50 E N 2.649 122.918 120.200 0.116 0.000 2.204 50 E HA -0.167 4.151 4.350 -0.053 0.000 0.194 50 E C 1.522 178.147 176.600 0.042 0.000 0.989 50 E CA 0.551 56.997 56.400 0.077 0.000 0.824 50 E CB -0.030 29.712 29.700 0.069 0.000 0.756 50 E HN 0.496 nan 8.360 nan 0.000 0.477 51 M N 1.352 120.977 119.600 0.041 0.000 2.296 51 M HA -0.094 4.355 4.480 -0.053 0.000 0.265 51 M C 1.709 178.023 176.300 0.023 0.000 1.064 51 M CA 0.970 56.286 55.300 0.026 0.000 1.109 51 M CB -0.340 32.274 32.600 0.024 0.000 1.396 51 M HN 0.051 nan 8.290 nan 0.000 0.430 52 N N 0.126 118.846 118.700 0.034 0.000 2.376 52 N HA -0.083 4.625 4.740 -0.053 0.000 0.177 52 N C 1.354 176.873 175.510 0.016 0.000 1.024 52 N CA 0.920 53.988 53.050 0.030 0.000 0.893 52 N CB 0.254 38.770 38.487 0.049 0.000 0.980 52 N HN 0.262 nan 8.380 nan 0.000 0.439 53 I N 1.202 121.778 120.570 0.010 0.000 2.439 53 I HA -0.136 4.002 4.170 -0.053 0.000 0.251 53 I C 2.259 178.360 176.117 -0.028 0.000 1.139 53 I CA 0.568 61.853 61.300 -0.026 0.000 1.438 53 I CB -1.072 36.894 38.000 -0.058 0.000 1.085 53 I HN 0.130 nan 8.210 nan 0.000 0.427 54 L N 0.935 122.149 121.223 -0.014 0.000 2.156 54 L HA -0.068 4.241 4.340 -0.053 0.000 0.208 54 L C 2.684 179.546 176.870 -0.013 0.000 1.095 54 L CA 1.201 56.032 54.840 -0.015 0.000 0.770 54 L CB -0.461 41.594 42.059 -0.007 0.000 0.914 54 L HN 0.177 nan 8.230 nan 0.000 0.439 55 A N -1.062 121.754 122.820 -0.007 0.000 2.072 55 A HA 0.022 4.310 4.320 -0.053 0.000 0.216 55 A C 1.325 178.903 177.584 -0.011 0.000 1.156 55 A CA 1.195 53.229 52.037 -0.006 0.000 0.701 55 A CB -0.556 18.445 19.000 0.001 0.000 0.816 55 A HN 0.431 nan 8.150 nan 0.000 0.458 131 S N 2.434 118.128 115.700 -0.010 0.000 2.568 131 S HA 0.508 4.946 4.470 -0.053 0.000 0.282 131 S C -0.710 173.888 174.600 -0.004 0.000 1.338 131 S CA 0.052 58.248 58.200 -0.007 0.000 1.045 131 S CB 1.003 64.198 63.200 -0.009 0.000 0.873 131 S HN 0.931 nan 8.310 nan 0.000 0.516 132 P HA -0.051 nan 4.420 nan 0.000 0.223 132 P C 0.975 178.275 177.300 0.001 0.000 1.151 132 P CA 1.023 64.123 63.100 0.000 0.000 0.787 132 P CB 0.075 31.775 31.700 0.000 0.000 0.788 133 E N 1.149 121.349 120.200 -0.001 0.000 2.122 133 E HA -0.144 4.174 4.350 -0.053 0.000 0.190 133 E C 1.913 178.513 176.600 -0.000 0.000 0.977 133 E CA 1.091 57.491 56.400 -0.000 0.000 0.820 133 E CB -0.617 29.082 29.700 -0.002 0.000 0.770 133 E HN 0.142 nan 8.360 nan 0.000 0.462 134 E N -0.173 120.024 120.200 -0.004 0.000 2.216 134 E HA -0.058 4.260 4.350 -0.053 0.000 0.192 134 E C 1.990 178.590 176.600 -0.001 0.000 0.988 134 E CA 0.438 56.834 56.400 -0.007 0.000 0.834 134 E CB 0.007 29.698 29.700 -0.015 0.000 0.772 134 E HN 0.096 nan 8.360 nan 0.000 0.479 135 R N 0.976 121.478 120.500 0.003 0.000 2.127 135 R HA -0.216 4.092 4.340 -0.053 0.000 0.238 135 R C 2.055 178.366 176.300 0.017 0.000 1.134 135 R CA 1.656 57.762 56.100 0.009 0.000 0.975 135 R CB 0.036 30.340 30.300 0.007 0.000 0.865 135 R HN 0.019 nan 8.270 nan 0.000 0.447 136 E N 0.349 120.558 120.200 0.016 0.000 2.033 136 E HA -0.124 4.194 4.350 -0.053 0.000 0.189 136 E C 1.527 178.146 176.600 0.033 0.000 0.979 136 E CA 1.308 57.721 56.400 0.022 0.000 0.802 136 E CB -0.003 29.707 29.700 0.015 0.000 0.763 136 E HN 0.026 nan 8.360 nan 0.000 0.449 137 K N 0.679 121.095 120.400 0.027 0.000 2.089 137 K HA -0.210 4.078 4.320 -0.053 0.000 0.210 137 K C 2.158 178.799 176.600 0.068 0.000 1.048 137 K CA 1.464 57.773 56.287 0.037 0.000 0.926 137 K CB -0.226 32.281 32.500 0.011 0.000 0.714 137 K HN 0.137 nan 8.250 nan 0.000 0.448 138 K N 0.636 121.069 120.400 0.054 0.000 2.097 138 K HA -0.119 4.169 4.320 -0.053 0.000 0.205 138 K C 2.213 178.895 176.600 0.137 0.000 1.050 138 K CA 0.859 57.198 56.287 0.087 0.000 0.938 138 K CB 0.017 32.542 32.500 0.043 0.000 0.718 138 K HN 0.008 nan 8.250 nan 0.000 0.442 139 R N 0.392 120.944 120.500 0.086 0.000 2.096 139 R HA -0.117 4.191 4.340 -0.053 0.000 0.235 139 R C 2.146 178.490 176.300 0.073 0.000 1.127 139 R CA 1.351 57.493 56.100 0.071 0.000 0.968 139 R CB 0.081 30.406 30.300 0.043 0.000 0.861 139 R HN 0.260 nan 8.270 nan 0.000 0.440 140 Q N -0.455 119.393 119.800 0.080 0.000 2.119 140 Q HA -0.175 4.133 4.340 -0.053 0.000 0.201 140 Q C 1.880 177.928 176.000 0.080 0.000 0.972 140 Q CA 1.216 57.058 55.803 0.064 0.000 0.847 140 Q CB -0.306 28.467 28.738 0.059 0.000 0.903 140 Q HN 0.338 nan 8.270 nan 0.000 0.433 141 F N 2.032 121.979 119.950 -0.005 0.000 2.134 141 F HA -0.178 4.318 4.527 -0.052 0.000 0.299 141 F C 2.133 177.936 175.800 0.004 0.000 1.097 141 F CA 1.562 59.558 58.000 -0.007 0.000 1.264 141 F CB 0.022 39.017 39.000 -0.008 0.000 1.001 141 F HN 0.035 nan 8.300 nan 0.000 0.479 142 E N -0.140 120.077 120.200 0.027 0.000 2.118 142 E HA -0.240 4.078 4.350 -0.053 0.000 0.195 142 E C 2.218 178.753 176.600 -0.108 0.000 0.992 142 E CA 1.814 58.186 56.400 -0.047 0.000 0.804 142 E CB -0.168 29.579 29.700 0.078 0.000 0.741 142 E HN 0.489 nan 8.360 nan 0.000 0.458 143 M N -0.436 119.120 119.600 -0.073 0.000 2.193 143 M HA -0.086 4.363 4.480 -0.053 0.000 0.265 143 M C 2.218 178.461 176.300 -0.095 0.000 1.071 143 M CA 1.013 56.278 55.300 -0.058 0.000 1.140 143 M CB 0.082 32.668 32.600 -0.024 0.000 1.369 143 M HN -0.110 nan 8.290 nan 0.000 0.423 144 K N 0.208 120.524 120.400 -0.140 0.000 2.032 144 K HA -0.226 4.062 4.320 -0.053 0.000 0.209 144 K C 2.103 178.564 176.600 -0.232 0.000 1.048 144 K CA 1.593 57.779 56.287 -0.168 0.000 0.927 144 K CB -0.071 32.317 32.500 -0.187 0.000 0.712 144 K HN 0.154 nan 8.250 nan 0.000 0.441 145 R N 0.805 121.079 120.500 -0.376 0.000 2.092 145 R HA -0.136 4.172 4.340 -0.053 0.000 0.231 145 R C 2.239 178.492 176.300 -0.079 0.000 1.119 145 R CA 1.713 57.609 56.100 -0.340 0.000 0.970 145 R CB -0.049 29.965 30.300 -0.477 0.000 0.864 145 R HN 0.063 nan 8.270 nan 0.000 0.440 146 K N 0.251 120.623 120.400 -0.045 0.000 2.057 146 K HA -0.146 4.142 4.320 -0.053 0.000 0.206 146 K C 2.035 178.646 176.600 0.019 0.000 1.050 146 K CA 1.062 57.368 56.287 0.032 0.000 0.935 146 K CB -0.116 32.390 32.500 0.010 0.000 0.715 146 K HN 0.137 nan 8.250 nan 0.000 0.439 147 L N 1.174 122.384 121.223 -0.022 0.000 2.042 147 L HA -0.189 4.119 4.340 -0.053 0.000 0.210 147 L C 2.263 179.111 176.870 -0.037 0.000 1.076 147 L CA 2.122 56.947 54.840 -0.025 0.000 0.749 147 L CB -0.748 41.291 42.059 -0.033 0.000 0.893 147 L HN 0.362 nan 8.230 nan 0.000 0.432 148 H N -1.531 117.427 119.070 -0.188 0.000 2.389 148 H HA -0.135 4.390 4.556 -0.051 0.000 0.299 148 H C 0.321 175.489 175.328 -0.267 0.000 1.081 148 H CA 1.483 57.357 56.048 -0.290 0.000 1.345 148 H CB -0.197 29.272 29.762 -0.489 0.000 1.393 148 H HN 0.451 nan 8.280 nan 0.000 0.520 149 Y N 1.544 121.823 120.300 -0.034 0.000 2.735 149 Y HA 0.077 4.594 4.550 -0.054 0.000 0.354 149 Y C 0.537 176.393 175.900 -0.074 0.000 1.288 149 Y CA -0.589 57.472 58.100 -0.064 0.000 1.836 149 Y CB -0.159 38.307 38.460 0.010 0.000 1.920 149 Y HN 0.461 nan 8.280 nan 0.000 0.438 150 N N -1.075 117.632 118.700 0.010 0.000 2.204 150 N HA -0.008 4.700 4.740 -0.053 0.000 0.219 150 N C 0.612 176.117 175.510 -0.009 0.000 1.151 150 N CA -0.026 53.021 53.050 -0.006 0.000 0.867 150 N CB 0.048 38.510 38.487 -0.042 0.000 1.043 150 N HN 0.334 nan 8.380 nan 0.000 0.516 151 E N 0.725 120.930 120.200 0.007 0.000 2.187 151 E HA -0.118 4.200 4.350 -0.053 0.000 0.199 151 E C 1.918 178.519 176.600 0.002 0.000 1.004 151 E CA 1.695 58.097 56.400 0.003 0.000 0.813 151 E CB -0.606 29.108 29.700 0.024 0.000 0.736 151 E HN 0.597 nan 8.360 nan 0.000 0.468 152 G N 1.142 109.946 108.800 0.006 0.000 2.469 152 G HA2 -0.297 3.631 3.960 -0.053 0.000 0.219 152 G HA3 -0.297 3.631 3.960 -0.053 0.000 0.219 152 G C 1.537 176.436 174.900 -0.003 0.000 1.150 152 G CA 0.959 46.059 45.100 0.001 0.000 0.763 152 G HN 0.319 nan 8.290 nan 0.000 0.561 153 L N 0.409 121.629 121.223 -0.005 0.000 2.129 153 L HA -0.019 4.289 4.340 -0.053 0.000 0.212 153 L C 1.678 178.542 176.870 -0.009 0.000 1.087 153 L CA 2.204 57.039 54.840 -0.008 0.000 0.757 153 L CB -0.359 41.693 42.059 -0.012 0.000 0.896 153 L HN 0.273 nan 8.230 nan 0.000 0.434 154 N N -1.559 117.136 118.700 -0.009 0.000 2.187 154 N HA 0.218 4.927 4.740 -0.053 0.000 0.212 154 N C 1.521 177.027 175.510 -0.006 0.000 1.152 154 N CA 0.066 53.111 53.050 -0.009 0.000 0.872 154 N CB 0.213 38.692 38.487 -0.013 0.000 1.025 154 N HN 0.290 nan 8.380 nan 0.000 0.514 155 I N 0.991 121.558 120.570 -0.004 0.000 2.163 155 I HA -0.306 3.833 4.170 -0.053 0.000 0.243 155 I C 2.234 178.350 176.117 -0.002 0.000 1.085 155 I CA 1.329 62.627 61.300 -0.003 0.000 1.347 155 I CB -0.005 37.994 38.000 -0.002 0.000 1.044 155 I HN 0.069 nan 8.210 nan 0.000 0.408 156 K N 0.583 120.981 120.400 -0.003 0.000 2.009 156 K HA -0.218 4.070 4.320 -0.053 0.000 0.210 156 K C 1.972 178.570 176.600 -0.003 0.000 1.049 156 K CA 1.430 57.715 56.287 -0.003 0.000 0.929 156 K CB -0.448 32.049 32.500 -0.004 0.000 0.714 156 K HN 0.106 nan 8.250 nan 0.000 0.440 157 L N 0.521 121.742 121.223 -0.004 0.000 1.990 157 L HA -0.198 4.110 4.340 -0.053 0.000 0.213 157 L C 2.058 178.927 176.870 -0.003 0.000 1.072 157 L CA 2.317 57.154 54.840 -0.004 0.000 0.755 157 L CB -0.907 41.149 42.059 -0.006 0.000 0.889 157 L HN 0.217 nan 8.230 nan 0.000 0.432 158 A N -0.573 122.246 122.820 -0.002 0.000 1.908 158 A HA -0.275 4.013 4.320 -0.053 0.000 0.218 158 A C 2.455 180.040 177.584 0.002 0.000 1.181 158 A CA 2.072 54.109 52.037 0.000 0.000 0.627 158 A CB -0.649 18.351 19.000 0.000 0.000 0.818 158 A HN 0.520 nan 8.150 nan 0.000 0.445 159 R N -0.689 119.813 120.500 0.002 0.000 2.083 159 R HA -0.169 4.139 4.340 -0.053 0.000 0.237 159 R C 2.544 178.848 176.300 0.006 0.000 1.137 159 R CA 2.007 58.109 56.100 0.004 0.000 0.951 159 R CB -0.325 29.977 30.300 0.003 0.000 0.851 159 R HN 0.727 nan 8.270 nan 0.000 0.434 160 Q N 0.034 119.835 119.800 0.002 0.000 2.124 160 Q HA -0.156 4.153 4.340 -0.053 0.000 0.202 160 Q C 2.182 178.184 176.000 0.004 0.000 0.977 160 Q CA 1.242 57.046 55.803 0.001 0.000 0.850 160 Q CB -0.093 28.642 28.738 -0.005 0.000 0.901 160 Q HN 0.362 nan 8.270 nan 0.000 0.429 161 L N 0.152 121.378 121.223 0.004 0.000 2.046 161 L HA -0.211 4.097 4.340 -0.053 0.000 0.208 161 L C 2.257 179.134 176.870 0.011 0.000 1.077 161 L CA 1.049 55.892 54.840 0.006 0.000 0.747 161 L CB -0.303 41.758 42.059 0.004 0.000 0.896 161 L HN 0.267 nan 8.230 nan 0.000 0.432 162 I N -1.190 119.387 120.570 0.012 0.000 2.226 162 I HA -0.285 3.853 4.170 -0.053 0.000 0.245 162 I C 2.677 178.809 176.117 0.024 0.000 1.100 162 I CA 1.001 62.310 61.300 0.015 0.000 1.374 162 I CB -0.273 37.734 38.000 0.012 0.000 1.057 162 I HN 0.128 nan 8.210 nan 0.000 0.413 163 S N 0.741 116.457 115.700 0.026 0.000 2.359 163 S HA -0.262 4.176 4.470 -0.053 0.000 0.224 163 S C 2.003 176.640 174.600 0.062 0.000 1.035 163 S CA 2.115 60.339 58.200 0.041 0.000 1.018 163 S CB -0.254 62.964 63.200 0.029 0.000 0.876 163 S HN 0.505 nan 8.310 nan 0.000 0.448 164 K N 0.694 121.119 120.400 0.043 0.000 2.228 164 K HA 0.007 4.295 4.320 -0.053 0.000 0.202 164 K C 1.198 177.837 176.600 0.065 0.000 1.051 164 K CA 1.586 57.904 56.287 0.052 0.000 0.960 164 K CB -0.243 32.265 32.500 0.012 0.000 0.743 164 K HN 0.055 nan 8.250 nan 0.000 0.458 165 D N 0.835 121.261 120.400 0.043 0.000 2.218 165 D HA -0.107 4.501 4.640 -0.053 0.000 0.204 165 D C 1.654 177.977 176.300 0.039 0.000 0.976 165 D CA 0.647 54.668 54.000 0.035 0.000 0.853 165 D CB 0.103 40.916 40.800 0.022 0.000 0.939 165 D HN 0.170 nan 8.370 nan 0.000 0.481 166 L N -0.849 120.403 121.223 0.049 0.000 2.068 166 L HA -0.025 4.283 4.340 -0.053 0.000 0.204 166 L C 1.812 178.703 176.870 0.035 0.000 1.076 166 L CA 1.378 56.239 54.840 0.034 0.000 0.753 166 L CB -0.228 41.851 42.059 0.032 0.000 0.910 166 L HN 0.072 nan 8.230 nan 0.000 0.439 167 H N -1.097 117.973 119.070 -0.000 0.000 2.561 167 H HA -0.137 4.419 4.556 -0.001 0.000 0.278 167 H C 1.670 176.997 175.328 -0.000 0.000 1.014 167 H CA 0.804 56.851 56.048 -0.000 0.000 1.211 167 H CB 0.127 29.889 29.762 -0.000 0.000 1.365 167 H HN 0.348 nan 8.280 nan 0.000 0.594 168 D N 0.278 120.736 120.400 0.097 0.000 2.104 168 D HA -0.128 4.480 4.640 -0.053 0.000 0.194 168 D C 0.409 176.723 176.300 0.023 0.000 0.994 168 D CA 0.921 54.955 54.000 0.056 0.000 0.830 168 D CB -0.091 40.731 40.800 0.036 0.000 0.959 168 D HN 0.487 nan 8.370 nan 0.000 0.452 169 D N 0.000 120.397 120.400 -0.005 0.000 6.856 169 D HA 0.000 4.608 4.640 -0.053 0.000 0.175 169 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 169 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 169 D HN 0.000 nan 8.370 nan 0.000 0.683