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 2o8a_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 -0.002 0.000 0.838 12 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 13 G N 1.751 110.550 108.800 -0.002 0.000 2.664 13 G HA2 0.382 4.315 3.960 -0.045 0.000 0.242 13 G HA3 0.382 4.315 3.960 -0.045 0.000 0.242 13 G C 0.596 175.495 174.900 -0.003 0.000 1.225 13 G CA -0.444 44.654 45.100 -0.002 0.000 0.849 13 G HN 0.998 nan 8.290 nan 0.000 0.581 14 I N -1.413 119.156 120.570 -0.003 0.000 4.147 14 I HA 0.400 4.543 4.170 -0.045 0.000 0.329 14 I C 0.156 176.271 176.117 -0.004 0.000 1.424 14 I CA -0.459 60.838 61.300 -0.004 0.000 1.127 14 I CB 0.515 38.512 38.000 -0.005 0.000 1.128 14 I HN 0.210 nan 8.210 nan 0.000 0.417 15 L N 2.060 123.282 121.223 -0.003 0.000 2.283 15 L HA 0.376 4.688 4.340 -0.045 0.000 0.287 15 L C 1.041 177.909 176.870 -0.003 0.000 1.073 15 L CA 0.398 55.236 54.840 -0.003 0.000 0.822 15 L CB 0.671 42.729 42.059 -0.002 0.000 1.186 15 L HN 0.113 nan 8.230 nan 0.000 0.436 16 K N 2.163 122.561 120.400 -0.004 0.000 2.062 16 K HA -0.014 4.278 4.320 -0.045 0.000 0.205 16 K C 0.553 177.151 176.600 -0.004 0.000 1.051 16 K CA 1.156 57.441 56.287 -0.005 0.000 0.941 16 K CB -0.037 32.460 32.500 -0.006 0.000 0.719 16 K HN 0.775 nan 8.250 nan 0.000 0.440 45 S N 0.632 116.299 115.700 -0.055 0.000 2.513 45 S HA 0.261 4.704 4.470 -0.045 0.000 0.299 45 S C -1.414 173.121 174.600 -0.108 0.000 1.087 45 S CA -0.678 57.480 58.200 -0.069 0.000 1.012 45 S CB 1.550 64.717 63.200 -0.055 0.000 1.044 45 S HN 0.499 nan 8.310 nan 0.000 0.485 46 Q N 2.742 122.454 119.800 -0.147 0.000 2.288 46 Q HA 0.379 4.692 4.340 -0.045 0.000 0.254 46 Q C -1.239 174.565 176.000 -0.327 0.000 0.932 46 Q CA 0.255 55.908 55.803 -0.249 0.000 0.902 46 Q CB 0.645 29.211 28.738 -0.287 0.000 1.203 46 Q HN 0.521 nan 8.270 nan 0.000 0.415 47 K N 2.641 122.803 120.400 -0.397 0.000 2.444 47 K HA 0.497 4.789 4.320 -0.045 0.000 0.252 47 K C -1.465 174.822 176.600 -0.522 0.000 0.993 47 K CA -0.408 55.657 56.287 -0.370 0.000 0.847 47 K CB 1.421 33.835 32.500 -0.144 0.000 1.340 47 K HN 0.456 nan 8.250 nan 0.000 0.446 48 W N 0.767 122.067 121.300 -0.001 0.000 2.520 48 W HA 0.231 4.863 4.660 -0.046 0.000 0.323 48 W C -0.134 176.384 176.519 -0.001 0.000 1.062 48 W CA -0.423 56.921 57.345 -0.001 0.000 1.215 48 W CB 1.002 30.461 29.460 -0.001 0.000 1.340 48 W HN 0.437 nan 8.180 nan 0.000 0.516 49 D N 3.036 123.583 120.400 0.245 0.000 2.455 49 D HA -0.026 4.587 4.640 -0.045 0.000 0.234 49 D C 1.241 177.621 176.300 0.133 0.000 1.224 49 D CA 0.359 54.444 54.000 0.140 0.000 0.999 49 D CB 0.448 41.309 40.800 0.102 0.000 1.072 49 D HN 0.314 nan 8.370 nan 0.000 0.514 50 E N 2.614 122.883 120.200 0.116 0.000 2.160 50 E HA -0.227 4.095 4.350 -0.045 0.000 0.195 50 E C 1.557 178.184 176.600 0.044 0.000 0.991 50 E CA 0.776 57.223 56.400 0.078 0.000 0.810 50 E CB -0.086 29.653 29.700 0.064 0.000 0.742 50 E HN 0.534 nan 8.360 nan 0.000 0.466 51 M N 1.278 120.903 119.600 0.042 0.000 2.200 51 M HA -0.099 4.354 4.480 -0.045 0.000 0.265 51 M C 1.862 178.177 176.300 0.025 0.000 1.066 51 M CA 1.033 56.349 55.300 0.027 0.000 1.127 51 M CB -0.148 32.466 32.600 0.023 0.000 1.379 51 M HN 0.008 nan 8.290 nan 0.000 0.420 52 N N 0.808 119.530 118.700 0.038 0.000 2.120 52 N HA -0.172 4.541 4.740 -0.045 0.000 0.188 52 N C 1.554 177.078 175.510 0.024 0.000 1.024 52 N CA 1.760 54.832 53.050 0.036 0.000 0.852 52 N CB -0.096 38.424 38.487 0.056 0.000 1.003 52 N HN 0.362 nan 8.380 nan 0.000 0.424 53 I N 1.322 121.906 120.570 0.024 0.000 2.208 53 I HA -0.251 3.892 4.170 -0.045 0.000 0.245 53 I C 2.396 178.499 176.117 -0.024 0.000 1.097 53 I CA 0.880 62.172 61.300 -0.013 0.000 1.363 53 I CB -1.040 36.934 38.000 -0.044 0.000 1.051 53 I HN 0.165 nan 8.210 nan 0.000 0.413 54 L N 1.021 122.237 121.223 -0.013 0.000 2.093 54 L HA -0.104 4.209 4.340 -0.045 0.000 0.208 54 L C 2.812 179.674 176.870 -0.013 0.000 1.085 54 L CA 1.232 56.062 54.840 -0.016 0.000 0.755 54 L CB -0.701 41.353 42.059 -0.009 0.000 0.904 54 L HN 0.179 nan 8.230 nan 0.000 0.435 55 A N -0.310 122.507 122.820 -0.005 0.000 2.067 55 A HA -0.068 4.225 4.320 -0.045 0.000 0.219 55 A C 1.537 179.116 177.584 -0.008 0.000 1.158 55 A CA 1.306 53.341 52.037 -0.004 0.000 0.661 55 A CB -0.989 18.012 19.000 0.003 0.000 0.801 55 A HN 0.501 nan 8.150 nan 0.000 0.452 131 S N 1.144 116.840 115.700 -0.007 0.000 2.596 131 S HA 0.521 4.964 4.470 -0.045 0.000 0.260 131 S C -1.447 173.152 174.600 -0.002 0.000 1.336 131 S CA -0.011 58.185 58.200 -0.006 0.000 0.993 131 S CB 1.142 64.337 63.200 -0.008 0.000 0.923 131 S HN 0.765 nan 8.310 nan 0.000 0.567 132 P HA 0.182 nan 4.420 nan 0.000 0.239 132 P C 0.579 177.880 177.300 0.002 0.000 1.188 132 P CA 0.431 63.531 63.100 0.001 0.000 0.794 132 P CB 0.299 32.000 31.700 0.001 0.000 0.937 133 E N 0.335 120.535 120.200 0.000 0.000 2.075 133 E HA -0.061 4.262 4.350 -0.045 0.000 0.190 133 E C 1.889 178.489 176.600 0.000 0.000 0.969 133 E CA 0.524 56.925 56.400 0.001 0.000 0.815 133 E CB -0.001 29.698 29.700 -0.002 0.000 0.776 133 E HN 0.104 nan 8.360 nan 0.000 0.457 134 E N 0.029 120.227 120.200 -0.004 0.000 2.150 134 E HA -0.163 4.159 4.350 -0.045 0.000 0.193 134 E C 1.955 178.555 176.600 -0.001 0.000 0.985 134 E CA 0.693 57.089 56.400 -0.008 0.000 0.814 134 E CB 0.130 29.821 29.700 -0.015 0.000 0.752 134 E HN -0.082 nan 8.360 nan 0.000 0.466 135 R N 0.712 121.214 120.500 0.003 0.000 2.115 135 R HA -0.135 4.178 4.340 -0.045 0.000 0.230 135 R C 1.936 178.247 176.300 0.019 0.000 1.111 135 R CA 1.408 57.514 56.100 0.010 0.000 0.976 135 R CB -0.022 30.282 30.300 0.008 0.000 0.870 135 R HN 0.057 nan 8.270 nan 0.000 0.445 136 E N 0.370 120.580 120.200 0.017 0.000 2.072 136 E HA -0.135 4.188 4.350 -0.045 0.000 0.190 136 E C 1.614 178.233 176.600 0.033 0.000 0.982 136 E CA 1.366 57.779 56.400 0.022 0.000 0.803 136 E CB -0.062 29.647 29.700 0.016 0.000 0.755 136 E HN 0.097 nan 8.360 nan 0.000 0.453 137 K N 0.435 120.852 120.400 0.028 0.000 2.097 137 K HA -0.143 4.150 4.320 -0.045 0.000 0.206 137 K C 2.093 178.734 176.600 0.068 0.000 1.049 137 K CA 1.188 57.496 56.287 0.036 0.000 0.933 137 K CB -0.043 32.462 32.500 0.009 0.000 0.717 137 K HN 0.071 nan 8.250 nan 0.000 0.442 138 K N 0.190 120.624 120.400 0.056 0.000 2.097 138 K HA -0.118 4.175 4.320 -0.045 0.000 0.205 138 K C 2.251 178.937 176.600 0.143 0.000 1.050 138 K CA 0.890 57.233 56.287 0.094 0.000 0.938 138 K CB -0.019 32.512 32.500 0.052 0.000 0.718 138 K HN 0.067 nan 8.250 nan 0.000 0.442 139 R N 0.554 121.107 120.500 0.090 0.000 2.092 139 R HA -0.100 4.213 4.340 -0.045 0.000 0.231 139 R C 2.158 178.502 176.300 0.075 0.000 1.119 139 R CA 1.092 57.235 56.100 0.073 0.000 0.970 139 R CB 0.148 30.474 30.300 0.044 0.000 0.864 139 R HN 0.202 nan 8.270 nan 0.000 0.440 140 Q N -0.306 119.543 119.800 0.083 0.000 2.084 140 Q HA -0.197 4.116 4.340 -0.045 0.000 0.202 140 Q C 1.873 177.928 176.000 0.092 0.000 0.978 140 Q CA 1.365 57.211 55.803 0.073 0.000 0.844 140 Q CB -0.450 28.329 28.738 0.069 0.000 0.898 140 Q HN 0.321 nan 8.270 nan 0.000 0.426 141 F N 1.919 121.870 119.950 0.001 0.000 2.134 141 F HA -0.181 4.319 4.527 -0.044 0.000 0.299 141 F C 2.125 177.934 175.800 0.014 0.000 1.097 141 F CA 1.620 59.621 58.000 0.001 0.000 1.264 141 F CB -0.015 38.985 39.000 -0.001 0.000 1.001 141 F HN 0.063 nan 8.300 nan 0.000 0.479 142 E N -0.270 119.925 120.200 -0.008 0.000 2.153 142 E HA -0.232 4.091 4.350 -0.045 0.000 0.194 142 E C 2.192 178.726 176.600 -0.109 0.000 0.988 142 E CA 1.462 57.811 56.400 -0.085 0.000 0.811 142 E CB -0.171 29.559 29.700 0.051 0.000 0.746 142 E HN 0.484 nan 8.360 nan 0.000 0.466 143 M N -0.171 119.389 119.600 -0.067 0.000 2.193 143 M HA -0.101 4.351 4.480 -0.045 0.000 0.265 143 M C 1.972 178.227 176.300 -0.075 0.000 1.071 143 M CA 1.259 56.531 55.300 -0.047 0.000 1.140 143 M CB 0.200 32.790 32.600 -0.016 0.000 1.369 143 M HN -0.137 nan 8.290 nan 0.000 0.423 144 K N -0.510 119.821 120.400 -0.116 0.000 2.032 144 K HA -0.215 4.078 4.320 -0.045 0.000 0.209 144 K C 2.116 178.609 176.600 -0.177 0.000 1.048 144 K CA 1.566 57.772 56.287 -0.135 0.000 0.927 144 K CB -0.152 32.257 32.500 -0.152 0.000 0.712 144 K HN 0.226 nan 8.250 nan 0.000 0.441 145 R N 1.101 121.416 120.500 -0.309 0.000 2.081 145 R HA -0.148 4.165 4.340 -0.045 0.000 0.235 145 R C 2.227 178.536 176.300 0.015 0.000 1.131 145 R CA 1.691 57.652 56.100 -0.232 0.000 0.960 145 R CB -0.022 30.044 30.300 -0.389 0.000 0.856 145 R HN 0.029 nan 8.270 nan 0.000 0.436 146 K N 0.240 120.634 120.400 -0.010 0.000 2.057 146 K HA -0.171 4.122 4.320 -0.045 0.000 0.207 146 K C 2.025 178.651 176.600 0.043 0.000 1.049 146 K CA 1.283 57.597 56.287 0.046 0.000 0.931 146 K CB -0.119 32.388 32.500 0.012 0.000 0.714 146 K HN 0.138 nan 8.250 nan 0.000 0.440 147 L N 0.665 121.890 121.223 0.004 0.000 2.093 147 L HA -0.146 4.167 4.340 -0.045 0.000 0.208 147 L C 2.241 179.100 176.870 -0.019 0.000 1.085 147 L CA 2.019 56.855 54.840 -0.006 0.000 0.755 147 L CB -0.615 41.435 42.059 -0.016 0.000 0.904 147 L HN 0.328 nan 8.230 nan 0.000 0.435 148 H N -1.400 117.574 119.070 -0.159 0.000 2.389 148 H HA -0.121 4.409 4.556 -0.044 0.000 0.299 148 H C 0.264 175.422 175.328 -0.283 0.000 1.081 148 H CA 1.411 57.295 56.048 -0.273 0.000 1.345 148 H CB -0.214 29.282 29.762 -0.444 0.000 1.393 148 H HN 0.425 nan 8.280 nan 0.000 0.520 149 Y N 1.784 122.068 120.300 -0.026 0.000 2.667 149 Y HA 0.069 4.591 4.550 -0.046 0.000 0.340 149 Y C 0.516 176.371 175.900 -0.074 0.000 1.303 149 Y CA -0.502 57.562 58.100 -0.061 0.000 1.769 149 Y CB -0.222 38.246 38.460 0.014 0.000 1.804 149 Y HN 0.483 nan 8.280 nan 0.000 0.451 150 N N -1.047 117.645 118.700 -0.012 0.000 2.214 150 N HA -0.002 4.711 4.740 -0.045 0.000 0.214 150 N C 0.613 176.116 175.510 -0.013 0.000 1.132 150 N CA 0.000 53.041 53.050 -0.015 0.000 0.856 150 N CB 0.066 38.522 38.487 -0.052 0.000 1.020 150 N HN 0.353 nan 8.380 nan 0.000 0.509 151 E N 0.666 120.869 120.200 0.006 0.000 2.160 151 E HA -0.056 4.267 4.350 -0.045 0.000 0.195 151 E C 1.948 178.551 176.600 0.005 0.000 0.991 151 E CA 1.528 57.930 56.400 0.004 0.000 0.810 151 E CB -0.574 29.143 29.700 0.029 0.000 0.742 151 E HN 0.582 nan 8.360 nan 0.000 0.466 152 G N 0.996 109.802 108.800 0.011 0.000 2.450 152 G HA2 -0.262 3.671 3.960 -0.045 0.000 0.220 152 G HA3 -0.262 3.671 3.960 -0.045 0.000 0.220 152 G C 1.516 176.416 174.900 0.000 0.000 1.130 152 G CA 0.832 45.935 45.100 0.005 0.000 0.760 152 G HN 0.277 nan 8.290 nan 0.000 0.557 153 L N 0.578 121.800 121.223 -0.003 0.000 2.191 153 L HA 0.111 4.424 4.340 -0.045 0.000 0.212 153 L C 1.353 178.219 176.870 -0.008 0.000 1.103 153 L CA 1.764 56.600 54.840 -0.006 0.000 0.769 153 L CB -0.322 41.731 42.059 -0.010 0.000 0.908 153 L HN 0.132 nan 8.230 nan 0.000 0.438 154 N N -1.284 117.411 118.700 -0.009 0.000 2.214 154 N HA 0.219 4.931 4.740 -0.045 0.000 0.214 154 N C 1.420 176.926 175.510 -0.006 0.000 1.132 154 N CA 0.147 53.192 53.050 -0.009 0.000 0.856 154 N CB 0.065 38.544 38.487 -0.014 0.000 1.020 154 N HN 0.299 nan 8.380 nan 0.000 0.509 155 I N 0.809 121.377 120.570 -0.003 0.000 2.163 155 I HA -0.314 3.828 4.170 -0.045 0.000 0.243 155 I C 1.996 178.113 176.117 -0.001 0.000 1.085 155 I CA 1.372 62.672 61.300 -0.001 0.000 1.347 155 I CB 0.004 38.004 38.000 0.000 0.000 1.044 155 I HN 0.093 nan 8.210 nan 0.000 0.408 156 K N 0.293 120.692 120.400 -0.002 0.000 2.026 156 K HA -0.215 4.078 4.320 -0.045 0.000 0.208 156 K C 2.044 178.642 176.600 -0.002 0.000 1.048 156 K CA 1.466 57.752 56.287 -0.002 0.000 0.929 156 K CB -0.355 32.144 32.500 -0.003 0.000 0.713 156 K HN 0.142 nan 8.250 nan 0.000 0.439 157 L N 0.785 122.006 121.223 -0.004 0.000 2.046 157 L HA -0.134 4.178 4.340 -0.045 0.000 0.208 157 L C 2.128 178.997 176.870 -0.002 0.000 1.077 157 L CA 1.937 56.774 54.840 -0.004 0.000 0.747 157 L CB -0.651 41.404 42.059 -0.006 0.000 0.896 157 L HN 0.147 nan 8.230 nan 0.000 0.432 158 A N -0.264 122.555 122.820 -0.002 0.000 1.908 158 A HA -0.264 4.029 4.320 -0.045 0.000 0.218 158 A C 2.456 180.042 177.584 0.003 0.000 1.181 158 A CA 2.087 54.124 52.037 0.000 0.000 0.627 158 A CB -0.614 18.386 19.000 0.000 0.000 0.818 158 A HN 0.533 nan 8.150 nan 0.000 0.445 159 R N -0.878 119.623 120.500 0.003 0.000 2.066 159 R HA -0.131 4.181 4.340 -0.045 0.000 0.232 159 R C 2.530 178.834 176.300 0.006 0.000 1.131 159 R CA 1.745 57.848 56.100 0.005 0.000 0.955 159 R CB -0.327 29.976 30.300 0.005 0.000 0.851 159 R HN 0.694 nan 8.270 nan 0.000 0.432 160 Q N 0.231 120.033 119.800 0.003 0.000 2.181 160 Q HA -0.149 4.164 4.340 -0.045 0.000 0.205 160 Q C 2.101 178.103 176.000 0.003 0.000 0.980 160 Q CA 1.177 56.980 55.803 0.001 0.000 0.862 160 Q CB -0.048 28.687 28.738 -0.004 0.000 0.905 160 Q HN 0.369 nan 8.270 nan 0.000 0.429 161 L N -0.146 121.079 121.223 0.004 0.000 2.141 161 L HA -0.157 4.155 4.340 -0.045 0.000 0.209 161 L C 2.111 178.988 176.870 0.012 0.000 1.094 161 L CA 0.793 55.636 54.840 0.006 0.000 0.763 161 L CB -0.150 41.911 42.059 0.004 0.000 0.908 161 L HN 0.271 nan 8.230 nan 0.000 0.437 162 I N -1.469 119.109 120.570 0.013 0.000 2.406 162 I HA -0.224 3.918 4.170 -0.045 0.000 0.249 162 I C 2.646 178.778 176.117 0.027 0.000 1.122 162 I CA 0.638 61.948 61.300 0.017 0.000 1.431 162 I CB -0.076 37.932 38.000 0.013 0.000 1.087 162 I HN 0.104 nan 8.210 nan 0.000 0.424 163 S N 1.153 116.870 115.700 0.028 0.000 2.365 163 S HA -0.261 4.182 4.470 -0.045 0.000 0.221 163 S C 2.026 176.666 174.600 0.067 0.000 1.037 163 S CA 2.148 60.375 58.200 0.045 0.000 1.060 163 S CB -0.254 62.963 63.200 0.029 0.000 0.974 163 S HN 0.470 nan 8.310 nan 0.000 0.427 164 K N 0.493 120.919 120.400 0.042 0.000 2.211 164 K HA -0.073 4.220 4.320 -0.045 0.000 0.203 164 K C 0.850 177.491 176.600 0.070 0.000 1.050 164 K CA 1.677 57.993 56.287 0.049 0.000 0.945 164 K CB -0.267 32.237 32.500 0.006 0.000 0.732 164 K HN 0.193 nan 8.250 nan 0.000 0.451 165 D N 1.299 121.728 120.400 0.048 0.000 2.277 165 D HA -0.086 4.527 4.640 -0.045 0.000 0.208 165 D C 1.824 178.150 176.300 0.043 0.000 0.962 165 D CA 0.495 54.518 54.000 0.039 0.000 0.865 165 D CB -0.012 40.802 40.800 0.024 0.000 0.939 165 D HN 0.201 nan 8.370 nan 0.000 0.510 166 L N -0.218 121.036 121.223 0.051 0.000 2.072 166 L HA -0.083 4.230 4.340 -0.045 0.000 0.205 166 L C 2.040 178.929 176.870 0.031 0.000 1.079 166 L CA 1.549 56.409 54.840 0.034 0.000 0.752 166 L CB -0.203 41.876 42.059 0.034 0.000 0.906 166 L HN -0.009 nan 8.230 nan 0.000 0.436 167 H N -0.859 118.211 119.070 -0.000 0.000 2.545 167 H HA -0.139 4.416 4.556 -0.001 0.000 0.282 167 H C 1.744 177.072 175.328 -0.000 0.000 1.020 167 H CA 1.239 57.287 56.048 -0.000 0.000 1.243 167 H CB 0.089 29.851 29.762 -0.000 0.000 1.377 167 H HN 0.402 nan 8.280 nan 0.000 0.581 168 D N 0.208 120.665 120.400 0.095 0.000 2.218 168 D HA -0.105 4.507 4.640 -0.045 0.000 0.204 168 D C 0.058 176.368 176.300 0.016 0.000 0.976 168 D CA 0.755 54.787 54.000 0.053 0.000 0.853 168 D CB 0.032 40.854 40.800 0.037 0.000 0.939 168 D HN 0.478 nan 8.370 nan 0.000 0.481 169 D N 0.000 120.393 120.400 -0.012 0.000 6.856 169 D HA 0.000 4.613 4.640 -0.045 0.000 0.175 169 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 169 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 169 D HN 0.000 nan 8.370 nan 0.000 0.683