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 3fik_1_0 DATA FIRST_RESID 1 DATA SEQUENCE AVQQNKPTRS KRGMRRSHDA LTAVTSLSVD KTSGEKHLRH HITADGYYRG DATA SEQUENCE RKVIAK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 V N -3.113 116.802 119.914 0.002 0.000 3.130 2 V HA 0.738 4.858 4.120 0.000 0.000 0.308 2 V C -1.255 174.840 176.094 0.002 0.000 1.413 2 V CA -0.982 61.319 62.300 0.002 0.000 1.053 2 V CB 0.957 32.781 31.823 0.002 0.000 1.075 2 V HN 0.814 nan 8.190 nan 0.000 0.465 3 Q N 1.372 121.173 119.800 0.002 0.000 2.304 3 Q HA 0.455 4.795 4.340 0.000 0.000 0.260 3 Q C 0.320 176.321 176.000 0.001 0.000 0.965 3 Q CA 0.064 55.868 55.803 0.002 0.000 0.898 3 Q CB 0.977 29.716 28.738 0.002 0.000 1.196 3 Q HN 0.632 nan 8.270 nan 0.000 0.402 4 Q N 1.044 120.845 119.800 0.001 0.000 2.316 4 Q HA 0.184 4.524 4.340 0.000 0.000 0.235 4 Q C -0.356 175.644 176.000 0.001 0.000 0.863 4 Q CA 0.175 55.979 55.803 0.001 0.000 0.939 4 Q CB 0.660 29.398 28.738 0.001 0.000 1.108 4 Q HN 0.453 nan 8.270 nan 0.000 0.522 5 N N 0.887 119.588 118.700 0.001 0.000 2.295 5 N HA 0.145 4.885 4.740 0.000 0.000 0.293 5 N C -1.335 174.176 175.510 0.001 0.000 1.040 5 N CA -0.344 52.706 53.050 0.001 0.000 0.840 5 N CB 1.590 40.078 38.487 0.001 0.000 1.468 5 N HN -0.179 nan 8.380 nan 0.000 0.478 6 K N 3.281 123.682 120.400 0.001 0.000 2.451 6 K HA 0.185 4.505 4.320 0.000 0.000 0.280 6 K C -1.984 174.616 176.600 0.001 0.000 1.020 6 K CA -0.987 55.301 56.287 0.001 0.000 1.008 6 K CB 0.319 32.820 32.500 0.001 0.000 0.917 6 K HN 0.425 nan 8.250 nan 0.000 0.478 7 P HA -0.003 nan 4.420 nan 0.000 0.272 7 P C -0.435 176.865 177.300 0.000 0.000 1.223 7 P CA -0.354 62.747 63.100 0.001 0.000 0.784 7 P CB 1.050 32.751 31.700 0.002 0.000 0.923 8 T N 0.646 115.200 114.554 -0.000 0.000 2.936 8 T HA 0.223 4.573 4.350 0.000 0.000 0.282 8 T C 1.191 175.890 174.700 -0.002 0.000 1.003 8 T CA -0.798 61.302 62.100 -0.001 0.000 1.005 8 T CB 0.506 69.373 68.868 -0.002 0.000 1.097 8 T HN 0.157 nan 8.240 nan 0.000 0.532 9 R N 1.719 122.217 120.500 -0.003 0.000 2.328 9 R HA 0.129 4.469 4.340 0.000 0.000 0.200 9 R C 1.268 177.564 176.300 -0.007 0.000 0.983 9 R CA 0.114 56.211 56.100 -0.005 0.000 1.062 9 R CB -0.537 29.760 30.300 -0.006 0.000 0.956 9 R HN 0.476 nan 8.270 nan 0.000 0.479 10 S N 0.454 116.151 115.700 -0.006 0.000 2.614 10 S HA 0.205 4.675 4.470 0.000 0.000 0.230 10 S C 1.007 175.605 174.600 -0.004 0.000 0.952 10 S CA -0.037 58.159 58.200 -0.007 0.000 0.949 10 S CB 0.327 63.524 63.200 -0.005 0.000 0.786 10 S HN 0.289 nan 8.310 nan 0.000 0.478 11 K N 0.124 120.523 120.400 -0.002 0.000 2.548 11 K HA 0.247 4.567 4.320 0.000 0.000 0.209 11 K C 1.834 178.435 176.600 0.001 0.000 1.420 11 K CA -0.116 56.172 56.287 0.001 0.000 0.985 11 K CB 0.215 32.717 32.500 0.003 0.000 1.249 11 K HN -0.014 nan 8.250 nan 0.000 0.557 12 R N 1.690 122.189 120.500 -0.002 0.000 2.052 12 R HA 0.045 4.385 4.340 0.000 0.000 0.224 12 R C 2.117 178.414 176.300 -0.004 0.000 1.149 12 R CA 2.008 58.108 56.100 -0.001 0.000 0.962 12 R CB -1.122 29.177 30.300 -0.002 0.000 0.856 12 R HN 0.171 nan 8.270 nan 0.000 0.433 13 G N 0.753 109.547 108.800 -0.011 0.000 2.462 13 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 13 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 13 G C 1.146 176.026 174.900 -0.033 0.000 1.121 13 G CA 1.117 46.205 45.100 -0.021 0.000 0.758 13 G HN 0.220 nan 8.290 nan 0.000 0.559 14 M N 0.379 119.965 119.600 -0.024 0.000 2.175 14 M HA 0.049 4.529 4.480 0.000 0.000 0.264 14 M C 2.393 178.685 176.300 -0.013 0.000 1.063 14 M CA 0.929 56.213 55.300 -0.028 0.000 1.119 14 M CB -1.058 31.537 32.600 -0.009 0.000 1.377 14 M HN 0.208 nan 8.290 nan 0.000 0.415 15 R N -0.056 120.451 120.500 0.012 0.000 2.236 15 R HA 0.044 4.384 4.340 0.000 0.000 0.208 15 R C 1.304 177.631 176.300 0.044 0.000 1.036 15 R CA 0.516 56.643 56.100 0.044 0.000 1.001 15 R CB 0.029 30.349 30.300 0.033 0.000 0.896 15 R HN 0.413 nan 8.270 nan 0.000 0.464 16 R N -0.330 120.171 120.500 0.003 0.000 2.546 16 R HA 0.231 4.571 4.340 0.000 0.000 0.320 16 R C 0.965 177.236 176.300 -0.049 0.000 1.021 16 R CA -0.116 55.982 56.100 -0.003 0.000 1.088 16 R CB 0.844 31.141 30.300 -0.004 0.000 1.278 16 R HN 0.018 nan 8.270 nan 0.000 0.557 17 S N 0.328 115.950 115.700 -0.131 0.000 2.399 17 S HA -0.096 4.374 4.470 0.000 0.000 0.231 17 S C 1.152 175.592 174.600 -0.267 0.000 1.022 17 S CA 0.922 58.965 58.200 -0.261 0.000 0.983 17 S CB -0.078 62.813 63.200 -0.515 0.000 0.803 17 S HN 0.459 nan 8.310 nan 0.000 0.480 18 H N 0.772 119.842 119.070 -0.001 0.000 2.549 18 H HA 0.293 4.849 4.556 0.000 0.000 0.279 18 H C -0.471 174.856 175.328 -0.001 0.000 1.018 18 H CA -0.440 55.608 56.048 -0.001 0.000 1.175 18 H CB -0.246 29.516 29.762 -0.001 0.000 1.485 18 H HN 0.269 nan 8.280 nan 0.000 0.543 19 D N 1.602 122.050 120.400 0.081 0.000 2.488 19 D HA 0.299 4.939 4.640 0.000 0.000 0.238 19 D C 0.334 176.657 176.300 0.039 0.000 1.138 19 D CA 0.461 54.489 54.000 0.047 0.000 0.873 19 D CB 1.038 41.850 40.800 0.021 0.000 1.183 19 D HN 0.366 nan 8.370 nan 0.000 0.458 20 A N 1.795 124.635 122.820 0.032 0.000 2.606 20 A HA 0.770 5.090 4.320 0.000 0.000 0.293 20 A C -1.090 176.503 177.584 0.016 0.000 1.082 20 A CA -0.584 51.469 52.037 0.027 0.000 0.685 20 A CB 1.011 20.031 19.000 0.033 0.000 1.284 20 A HN 0.450 nan 8.150 nan 0.000 0.408 21 L N -0.946 120.284 121.223 0.012 0.000 2.311 21 L HA 0.623 4.963 4.340 0.000 0.000 0.245 21 L C 0.687 177.560 176.870 0.005 0.000 1.181 21 L CA -0.766 54.078 54.840 0.007 0.000 1.167 21 L CB 1.099 43.160 42.059 0.004 0.000 1.646 21 L HN 0.728 nan 8.230 nan 0.000 0.491 22 T N 0.135 114.689 114.554 0.001 0.000 2.932 22 T HA 0.529 4.880 4.350 0.000 0.000 0.312 22 T C -0.553 174.147 174.700 0.000 0.000 1.071 22 T CA 0.025 62.124 62.100 -0.002 0.000 1.128 22 T CB 0.411 69.274 68.868 -0.008 0.000 0.984 22 T HN 0.617 nan 8.240 nan 0.000 0.549 23 A N 3.811 126.631 122.820 0.000 0.000 2.381 23 A HA 0.585 4.905 4.320 0.000 0.000 0.299 23 A C 0.921 178.505 177.584 0.000 0.000 1.049 23 A CA -0.486 51.552 52.037 0.002 0.000 0.715 23 A CB 1.342 20.345 19.000 0.005 0.000 1.222 23 A HN 0.914 nan 8.150 nan 0.000 0.428 24 V N -0.269 119.645 119.914 0.000 0.000 2.379 24 V HA 0.098 4.218 4.120 0.000 0.000 0.243 24 V C 1.021 177.116 176.094 0.002 0.000 1.035 24 V CA 1.459 63.759 62.300 -0.001 0.000 1.035 24 V CB -1.749 30.073 31.823 -0.001 0.000 0.673 24 V HN 1.358 nan 8.190 nan 0.000 0.457 25 T N 0.306 114.862 114.554 0.004 0.000 4.096 25 T HA -0.216 4.134 4.350 0.000 0.000 0.343 25 T C 0.285 174.988 174.700 0.005 0.000 0.756 25 T CA 1.134 63.237 62.100 0.005 0.000 1.914 25 T CB -2.307 66.565 68.868 0.007 0.000 1.873 25 T HN 1.632 nan 8.240 nan 0.000 0.850 26 S N -1.131 114.572 115.700 0.004 0.000 3.423 26 S HA -0.127 4.343 4.470 0.000 0.000 0.847 26 S C 0.180 174.781 174.600 0.001 0.000 1.172 26 S CA -0.045 58.157 58.200 0.004 0.000 0.998 26 S CB -0.403 62.801 63.200 0.007 0.000 0.656 26 S HN 0.722 nan 8.310 nan 0.000 0.293 27 L N 3.866 125.091 121.223 0.004 0.000 2.426 27 L HA 0.265 4.605 4.340 0.000 0.000 0.271 27 L C 1.043 177.911 176.870 -0.003 0.000 1.169 27 L CA -0.381 54.459 54.840 0.001 0.000 0.836 27 L CB 0.827 42.898 42.059 0.021 0.000 1.112 27 L HN 0.676 nan 8.230 nan 0.000 0.465 28 S N 1.446 117.116 115.700 -0.050 0.000 2.603 28 S HA 0.379 4.849 4.470 0.000 0.000 0.268 28 S C -0.332 174.314 174.600 0.077 0.000 1.317 28 S CA -0.589 57.576 58.200 -0.059 0.000 1.012 28 S CB 2.016 65.064 63.200 -0.253 0.000 0.926 28 S HN 0.400 nan 8.310 nan 0.000 0.539 29 V N 1.769 121.757 119.914 0.124 0.000 2.638 29 V HA 0.362 4.482 4.120 0.000 0.000 0.306 29 V C -1.070 175.127 176.094 0.173 0.000 1.052 29 V CA -0.855 61.536 62.300 0.151 0.000 0.885 29 V CB 2.032 33.896 31.823 0.068 0.000 0.999 29 V HN 0.882 nan 8.190 nan 0.000 0.424 30 D N 3.780 124.261 120.400 0.135 0.000 2.357 30 D HA 0.311 4.951 4.640 0.000 0.000 0.242 30 D C 0.585 176.904 176.300 0.032 0.000 1.153 30 D CA 0.144 54.188 54.000 0.075 0.000 0.918 30 D CB 0.936 41.695 40.800 -0.068 0.000 1.181 30 D HN 0.563 nan 8.370 nan 0.000 0.435 31 K N -0.488 119.936 120.400 0.039 0.000 2.358 31 K HA 0.085 4.405 4.320 0.000 0.000 0.200 31 K C 0.587 177.196 176.600 0.014 0.000 1.030 31 K CA 0.222 56.525 56.287 0.027 0.000 1.097 31 K CB 0.611 33.135 32.500 0.040 0.000 0.862 31 K HN 0.477 nan 8.250 nan 0.000 0.534 32 T N -3.696 110.860 114.554 0.002 0.000 3.130 32 T HA 0.080 4.430 4.350 0.000 0.000 0.288 32 T C 1.014 175.645 174.700 -0.114 0.000 0.936 32 T CA 0.121 62.233 62.100 0.020 0.000 0.897 32 T CB 0.365 69.307 68.868 0.122 0.000 1.178 32 T HN 0.026 nan 8.240 nan 0.000 0.543 33 S N -0.702 114.848 115.700 -0.250 0.000 2.506 33 S HA 0.476 4.946 4.470 0.000 0.000 0.255 33 S C 1.681 176.097 174.600 -0.306 0.000 0.976 33 S CA 0.339 58.261 58.200 -0.464 0.000 1.493 33 S CB -0.260 62.203 63.200 -1.228 0.000 1.241 33 S HN 1.455 nan 8.310 nan 0.000 0.655 34 G N 1.649 110.339 108.800 -0.183 0.000 2.184 34 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 34 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 34 G C -0.254 174.594 174.900 -0.087 0.000 0.975 34 G CA 0.399 45.439 45.100 -0.100 0.000 0.642 34 G HN 0.660 nan 8.290 nan 0.000 0.536 35 E N 0.649 120.758 120.200 -0.153 0.000 2.360 35 E HA 0.324 4.674 4.350 0.000 0.000 0.269 35 E C 0.075 176.669 176.600 -0.009 0.000 1.022 35 E CA -0.060 56.264 56.400 -0.126 0.000 0.887 35 E CB 0.521 30.091 29.700 -0.216 0.000 0.990 35 E HN 0.001 nan 8.360 nan 0.000 0.426 36 K N 4.278 124.701 120.400 0.038 0.000 2.296 36 K HA 0.133 4.453 4.320 0.000 0.000 0.257 36 K C -0.073 176.627 176.600 0.167 0.000 1.088 36 K CA -0.285 56.073 56.287 0.118 0.000 0.980 36 K CB 0.267 32.803 32.500 0.060 0.000 1.430 36 K HN 0.585 nan 8.250 nan 0.000 0.441 37 H N 1.153 120.243 119.070 0.033 0.000 3.560 37 H HA 0.534 5.090 4.556 0.000 0.000 0.243 37 H C -0.809 174.561 175.328 0.071 0.000 1.654 37 H CA -1.011 55.072 56.048 0.059 0.000 1.630 37 H CB 0.343 30.162 29.762 0.093 0.000 1.226 37 H HN 0.212 nan 8.280 nan 0.000 0.907 38 L N 1.338 122.562 121.223 0.001 0.000 2.381 38 L HA 0.375 4.715 4.340 0.000 0.000 0.268 38 L C -0.006 176.708 176.870 -0.260 0.000 0.997 38 L CA -0.823 53.937 54.840 -0.132 0.000 0.818 38 L CB 1.625 43.691 42.059 0.011 0.000 1.310 38 L HN 0.874 nan 8.230 nan 0.000 0.416 39 R N 2.277 122.609 120.500 -0.281 0.000 2.438 39 R HA 0.309 4.649 4.340 0.000 0.000 0.287 39 R C -0.773 175.562 176.300 0.059 0.000 1.077 39 R CA 0.066 56.043 56.100 -0.205 0.000 1.034 39 R CB 0.004 30.239 30.300 -0.108 0.000 0.993 39 R HN 0.868 nan 8.270 nan 0.000 0.459 40 H N -0.878 118.146 119.070 -0.077 0.000 2.976 40 H HA -0.124 4.432 4.556 0.000 0.000 0.273 40 H C -1.017 173.958 175.328 -0.588 0.000 1.259 40 H CA 1.309 57.186 56.048 -0.285 0.000 1.122 40 H CB -1.916 27.655 29.762 -0.320 0.000 1.298 40 H HN 0.733 nan 8.280 nan 0.000 0.379 41 H N -1.247 117.947 119.070 0.208 0.000 3.008 41 H HA 0.347 4.903 4.556 0.000 0.000 0.354 41 H C 0.288 175.829 175.328 0.355 0.000 1.252 41 H CA -0.824 55.359 56.048 0.224 0.000 1.117 41 H CB 1.589 31.455 29.762 0.172 0.000 1.857 41 H HN 0.150 nan 8.280 nan 0.000 0.547 42 I N 1.983 122.802 120.570 0.416 0.000 2.815 42 I HA -0.168 4.002 4.170 0.000 0.000 0.291 42 I C 1.525 177.782 176.117 0.233 0.000 1.209 42 I CA 0.443 61.941 61.300 0.331 0.000 1.431 42 I CB 0.764 38.888 38.000 0.207 0.000 1.351 42 I HN 0.805 nan 8.210 nan 0.000 0.585 43 T N 3.895 118.473 114.554 0.039 0.000 2.732 43 T HA 0.074 4.424 4.350 0.000 0.000 0.261 43 T C 0.948 175.652 174.700 0.005 0.000 1.040 43 T CA 0.892 62.951 62.100 -0.067 0.000 1.145 43 T CB 0.007 68.742 68.868 -0.221 0.000 0.866 43 T HN 0.933 nan 8.240 nan 0.000 0.427 44 A N 0.739 123.557 122.820 -0.002 0.000 2.400 44 A HA 0.180 4.500 4.320 0.000 0.000 0.216 44 A C 0.842 178.427 177.584 0.001 0.000 2.857 44 A CA 0.583 52.627 52.037 0.011 0.000 1.527 44 A CB -0.282 18.721 19.000 0.005 0.000 0.336 44 A HN 0.611 nan 8.150 nan 0.000 0.532 45 D N -1.460 118.923 120.400 -0.029 0.000 2.557 45 D HA 0.273 4.913 4.640 0.000 0.000 0.317 45 D C 0.873 177.089 176.300 -0.141 0.000 1.403 45 D CA 0.678 54.650 54.000 -0.047 0.000 0.886 45 D CB -0.125 40.670 40.800 -0.008 0.000 1.363 45 D HN 1.508 nan 8.370 nan 0.000 0.458 46 G N 1.468 110.135 108.800 -0.222 0.000 2.256 46 G HA2 -0.328 3.632 3.960 0.000 0.000 0.272 46 G HA3 -0.328 3.632 3.960 0.000 0.000 0.272 46 G C -0.508 173.829 174.900 -0.939 0.000 1.076 46 G CA -0.090 44.729 45.100 -0.468 0.000 0.882 46 G HN 0.485 nan 8.290 nan 0.000 0.497 47 Y N 0.371 120.181 120.300 -0.817 0.000 2.486 47 Y HA 0.546 5.096 4.550 0.000 0.000 0.348 47 Y C 1.067 176.398 175.900 -0.947 0.000 1.000 47 Y CA 0.023 57.726 58.100 -0.661 0.000 1.253 47 Y CB 0.358 38.593 38.460 -0.375 0.000 1.140 47 Y HN 0.313 nan 8.280 nan 0.000 0.526 48 Y N 1.886 122.215 120.300 0.048 0.000 3.300 48 Y HA 0.417 4.968 4.550 0.000 0.000 0.297 48 Y C -0.153 175.800 175.900 0.087 0.000 1.747 48 Y CA -1.651 56.475 58.100 0.044 0.000 0.937 48 Y CB 0.258 38.707 38.460 -0.019 0.000 1.377 48 Y HN 0.225 nan 8.280 nan 0.000 0.662 49 R N 1.749 122.393 120.500 0.239 0.000 2.345 49 R HA 0.266 4.606 4.340 0.000 0.000 0.331 49 R C 0.319 176.678 176.300 0.099 0.000 1.067 49 R CA 0.498 56.685 56.100 0.144 0.000 0.962 49 R CB -0.898 29.461 30.300 0.099 0.000 0.987 49 R HN 0.942 nan 8.270 nan 0.000 0.451 50 G N 3.524 112.398 108.800 0.124 0.000 2.323 50 G HA2 -0.350 3.610 3.960 0.000 0.000 0.292 50 G HA3 -0.350 3.610 3.960 0.000 0.000 0.292 50 G C -0.166 174.728 174.900 -0.010 0.000 1.040 50 G CA 0.783 45.939 45.100 0.094 0.000 0.942 50 G HN 1.029 nan 8.290 nan 0.000 0.506 51 R N -2.366 118.026 120.500 -0.181 0.000 2.741 51 R HA 0.780 5.120 4.340 0.000 0.000 0.274 51 R C -0.294 175.432 176.300 -0.956 0.000 1.029 51 R CA -0.827 55.056 56.100 -0.362 0.000 0.880 51 R CB 0.790 30.985 30.300 -0.174 0.000 1.264 51 R HN 0.075 nan 8.270 nan 0.000 0.465 52 K N 0.997 120.949 120.400 -0.746 0.000 2.684 52 K HA 0.137 4.457 4.320 0.000 0.000 0.189 52 K C -0.257 176.114 176.600 -0.382 0.000 1.154 52 K CA 0.024 55.830 56.287 -0.802 0.000 1.109 52 K CB 1.142 33.305 32.500 -0.562 0.000 0.826 52 K HN 0.495 nan 8.250 nan 0.000 0.501 53 V N 0.856 120.601 119.914 -0.281 0.000 2.644 53 V HA 0.022 4.142 4.120 0.000 0.000 0.305 53 V C 0.754 176.798 176.094 -0.083 0.000 1.053 53 V CA -0.096 62.131 62.300 -0.121 0.000 1.186 53 V CB -0.210 31.595 31.823 -0.030 0.000 0.895 53 V HN 0.370 nan 8.190 nan 0.000 0.490 54 I N 0.646 121.184 120.570 -0.053 0.000 6.173 54 I HA -0.186 3.984 4.170 0.000 0.000 0.126 54 I C 0.842 176.935 176.117 -0.040 0.000 1.821 54 I CA 1.013 62.297 61.300 -0.027 0.000 2.040 54 I CB -2.301 35.702 38.000 0.004 0.000 3.448 54 I HN 1.229 nan 8.210 nan 0.000 0.170 55 A N 2.403 125.186 122.820 -0.061 0.000 2.545 55 A HA 0.390 4.710 4.320 0.000 0.000 0.253 55 A C 0.843 178.406 177.584 -0.035 0.000 1.074 55 A CA 0.689 52.685 52.037 -0.068 0.000 0.760 55 A CB 0.471 19.430 19.000 -0.068 0.000 1.005 55 A HN 0.395 nan 8.150 nan 0.000 0.506 56 K N 0.000 120.383 120.400 -0.028 0.000 0.000 56 K HA 0.000 4.320 4.320 0.000 0.000 0.000 56 K CA 0.000 56.280 56.287 -0.011 0.000 0.000 56 K CB 0.000 32.497 32.500 -0.005 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000