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 2qam_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 0.001 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 0.496 120.411 119.914 0.001 0.000 3.167 2 V HA 0.645 4.765 4.120 0.000 0.000 0.310 2 V C -0.364 175.731 176.094 0.002 0.000 1.207 2 V CA -0.972 61.329 62.300 0.001 0.000 1.059 2 V CB 2.010 33.834 31.823 0.001 0.000 1.079 2 V HN 1.083 nan 8.190 nan 0.000 0.446 3 Q N 0.190 119.991 119.800 0.002 0.000 2.295 3 Q HA 0.396 4.736 4.340 0.000 0.000 0.259 3 Q C 0.279 176.280 176.000 0.001 0.000 0.976 3 Q CA -0.235 55.569 55.803 0.002 0.000 0.923 3 Q CB 1.318 30.057 28.738 0.002 0.000 1.185 3 Q HN 0.647 nan 8.270 nan 0.000 0.410 4 Q N 2.133 121.934 119.800 0.001 0.000 2.369 4 Q HA -0.027 4.314 4.340 0.000 0.000 0.206 4 Q C -0.418 175.583 176.000 0.001 0.000 0.963 4 Q CA 0.779 56.583 55.803 0.001 0.000 0.894 4 Q CB 0.401 29.140 28.738 0.001 0.000 0.965 4 Q HN 0.703 nan 8.270 nan 0.000 0.475 5 N N -0.321 118.380 118.700 0.001 0.000 2.242 5 N HA 0.153 4.893 4.740 0.000 0.000 0.292 5 N C -1.628 173.883 175.510 0.001 0.000 1.125 5 N CA -0.583 52.468 53.050 0.001 0.000 0.783 5 N CB 1.606 40.093 38.487 0.001 0.000 1.558 5 N HN -0.142 nan 8.380 nan 0.000 0.472 6 K N 2.529 122.929 120.400 0.001 0.000 2.338 6 K HA 0.262 4.582 4.320 0.000 0.000 0.290 6 K C -2.317 174.283 176.600 0.001 0.000 1.069 6 K CA -1.163 55.125 56.287 0.001 0.000 0.941 6 K CB 0.282 32.782 32.500 0.000 0.000 1.023 6 K HN 0.283 nan 8.250 nan 0.000 0.477 7 P HA -0.070 nan 4.420 nan 0.000 0.260 7 P C -0.489 176.811 177.300 -0.000 0.000 1.185 7 P CA 0.098 63.199 63.100 0.001 0.000 0.763 7 P CB 0.751 32.452 31.700 0.002 0.000 0.776 8 T N 2.497 117.050 114.554 -0.001 0.000 2.932 8 T HA -0.012 4.338 4.350 0.000 0.000 0.312 8 T C 1.753 176.452 174.700 -0.003 0.000 1.071 8 T CA -0.317 61.782 62.100 -0.002 0.000 1.128 8 T CB 0.356 69.223 68.868 -0.002 0.000 0.984 8 T HN 0.470 nan 8.240 nan 0.000 0.549 9 R N 2.710 123.208 120.500 -0.003 0.000 2.159 9 R HA -0.079 4.261 4.340 0.000 0.000 0.237 9 R C 2.404 178.701 176.300 -0.007 0.000 1.131 9 R CA 1.955 58.052 56.100 -0.005 0.000 0.982 9 R CB -0.888 29.409 30.300 -0.005 0.000 0.868 9 R HN 0.550 nan 8.270 nan 0.000 0.453 10 S N 1.278 116.974 115.700 -0.006 0.000 2.344 10 S HA -0.221 4.249 4.470 0.000 0.000 0.217 10 S C 1.958 176.552 174.600 -0.009 0.000 1.033 10 S CA 1.729 59.924 58.200 -0.008 0.000 1.017 10 S CB -0.238 62.958 63.200 -0.007 0.000 0.941 10 S HN 0.433 nan 8.310 nan 0.000 0.430 11 K N 1.585 121.981 120.400 -0.006 0.000 2.059 11 K HA -0.142 4.178 4.320 0.000 0.000 0.212 11 K C 2.352 178.948 176.600 -0.006 0.000 1.050 11 K CA 1.993 58.278 56.287 -0.004 0.000 0.927 11 K CB -0.720 31.779 32.500 -0.000 0.000 0.714 11 K HN 0.478 nan 8.250 nan 0.000 0.447 12 R N -0.572 119.925 120.500 -0.005 0.000 2.112 12 R HA -0.173 4.167 4.340 0.000 0.000 0.242 12 R C 2.218 178.511 176.300 -0.012 0.000 1.137 12 R CA 2.239 58.336 56.100 -0.005 0.000 0.944 12 R CB -1.037 29.260 30.300 -0.005 0.000 0.857 12 R HN 0.407 nan 8.270 nan 0.000 0.435 13 G N 0.622 109.412 108.800 -0.017 0.000 2.421 13 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 13 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 13 G C 1.531 176.405 174.900 -0.043 0.000 1.171 13 G CA 0.998 46.081 45.100 -0.027 0.000 0.775 13 G HN 0.290 nan 8.290 nan 0.000 0.543 14 M N -0.173 119.404 119.600 -0.039 0.000 2.143 14 M HA -0.142 4.338 4.480 0.000 0.000 0.258 14 M C 2.581 178.844 176.300 -0.062 0.000 1.071 14 M CA 1.627 56.895 55.300 -0.053 0.000 1.088 14 M CB -0.325 32.260 32.600 -0.025 0.000 1.360 14 M HN 0.212 nan 8.290 nan 0.000 0.404 15 R N 0.507 120.993 120.500 -0.024 0.000 2.090 15 R HA -0.063 4.277 4.340 0.000 0.000 0.228 15 R C 1.730 178.025 176.300 -0.008 0.000 1.110 15 R CA 1.171 57.275 56.100 0.007 0.000 0.973 15 R CB 0.058 30.368 30.300 0.017 0.000 0.869 15 R HN 0.288 nan 8.270 nan 0.000 0.440 16 R N 0.228 120.709 120.500 -0.032 0.000 2.325 16 R HA 0.007 4.347 4.340 0.000 0.000 0.214 16 R C 1.954 178.205 176.300 -0.082 0.000 0.961 16 R CA 0.619 56.699 56.100 -0.034 0.000 1.086 16 R CB 0.212 30.498 30.300 -0.024 0.000 1.037 16 R HN 0.310 nan 8.270 nan 0.000 0.493 17 S N 0.325 115.917 115.700 -0.180 0.000 2.356 17 S HA -0.168 4.302 4.470 0.000 0.000 0.223 17 S C 1.426 175.835 174.600 -0.318 0.000 1.032 17 S CA 0.816 58.830 58.200 -0.310 0.000 1.005 17 S CB -0.229 62.659 63.200 -0.520 0.000 0.867 17 S HN 0.423 nan 8.310 nan 0.000 0.449 18 H N 0.701 119.771 119.070 -0.001 0.000 2.533 18 H HA 0.301 4.857 4.556 0.000 0.000 0.271 18 H C 0.368 175.696 175.328 -0.001 0.000 1.000 18 H CA 0.452 56.500 56.048 -0.001 0.000 1.149 18 H CB -0.205 29.556 29.762 -0.001 0.000 1.375 18 H HN 0.436 nan 8.280 nan 0.000 0.582 19 D N 0.908 121.338 120.400 0.050 0.000 2.349 19 D HA 0.103 4.743 4.640 0.000 0.000 0.215 19 D C 1.260 177.572 176.300 0.021 0.000 1.016 19 D CA 0.063 54.085 54.000 0.036 0.000 0.870 19 D CB 0.218 41.029 40.800 0.017 0.000 0.917 19 D HN 0.309 nan 8.370 nan 0.000 0.524 20 A N 0.299 123.127 122.820 0.012 0.000 2.475 20 A HA 0.241 4.561 4.320 0.000 0.000 0.239 20 A C 0.524 178.117 177.584 0.016 0.000 1.087 20 A CA -0.004 52.037 52.037 0.008 0.000 0.779 20 A CB 0.206 19.207 19.000 0.001 0.000 1.036 20 A HN 0.214 nan 8.150 nan 0.000 0.506 21 L N -0.787 120.442 121.223 0.011 0.000 2.657 21 L HA 0.583 4.923 4.340 0.000 0.000 0.240 21 L C 0.946 177.823 176.870 0.012 0.000 1.151 21 L CA -0.203 54.644 54.840 0.012 0.000 0.831 21 L CB 1.512 43.576 42.059 0.009 0.000 1.539 21 L HN 0.850 nan 8.230 nan 0.000 0.511 22 T N -1.487 113.074 114.554 0.011 0.000 2.888 22 T HA 0.700 5.050 4.350 0.000 0.000 0.288 22 T C -0.104 174.602 174.700 0.009 0.000 1.063 22 T CA 0.061 62.167 62.100 0.011 0.000 1.010 22 T CB 1.655 70.529 68.868 0.010 0.000 1.214 22 T HN 0.648 nan 8.240 nan 0.000 0.533 23 A N 0.578 123.404 122.820 0.009 0.000 3.474 23 A HA 0.639 4.959 4.320 0.000 0.000 0.159 23 A C 1.047 178.637 177.584 0.010 0.000 1.939 23 A CA 0.852 52.894 52.037 0.010 0.000 1.265 23 A CB -0.582 18.424 19.000 0.010 0.000 1.818 23 A HN 1.463 nan 8.150 nan 0.000 0.767 24 V N -4.572 115.349 119.914 0.011 0.000 3.509 24 V HA 0.268 4.388 4.120 0.000 0.000 0.286 24 V C 0.615 176.717 176.094 0.013 0.000 1.618 24 V CA 1.078 63.386 62.300 0.013 0.000 1.088 24 V CB -0.908 30.925 31.823 0.016 0.000 0.909 24 V HN 1.979 nan 8.190 nan 0.000 0.429 25 T N -1.498 113.063 114.554 0.012 0.000 3.935 25 T HA -0.300 4.050 4.350 0.000 0.000 0.346 25 T C 0.415 175.125 174.700 0.017 0.000 0.758 25 T CA 1.747 63.854 62.100 0.013 0.000 1.874 25 T CB -2.890 65.985 68.868 0.011 0.000 1.875 25 T HN 2.839 nan 8.240 nan 0.000 0.802 26 S N -1.152 114.558 115.700 0.018 0.000 3.217 26 S HA 0.027 4.497 4.470 0.000 0.000 0.857 26 S C 0.135 174.749 174.600 0.024 0.000 1.078 26 S CA 0.301 58.514 58.200 0.021 0.000 1.169 26 S CB -1.190 62.023 63.200 0.022 0.000 0.822 26 S HN 1.800 nan 8.310 nan 0.000 0.256 27 L N 2.894 124.133 121.223 0.027 0.000 2.721 27 L HA 0.984 5.324 4.340 0.000 0.000 0.154 27 L C 1.198 178.088 176.870 0.033 0.000 1.831 27 L CA 0.357 55.210 54.840 0.022 0.000 2.816 27 L CB -0.530 41.542 42.059 0.022 0.000 3.008 27 L HN 0.995 nan 8.230 nan 0.000 0.696 28 S N -1.962 113.765 115.700 0.046 0.000 2.579 28 S HA 0.736 5.206 4.470 0.000 0.000 0.272 28 S C -1.668 173.113 174.600 0.300 0.000 1.141 28 S CA -0.557 57.720 58.200 0.130 0.000 0.843 28 S CB 1.661 64.925 63.200 0.106 0.000 1.122 28 S HN 0.600 nan 8.310 nan 0.000 0.468 29 V N 2.424 122.480 119.914 0.235 0.000 2.680 29 V HA 0.569 4.689 4.120 0.000 0.000 0.309 29 V C -0.501 175.624 176.094 0.052 0.000 1.052 29 V CA -0.581 61.805 62.300 0.144 0.000 0.908 29 V CB 1.827 33.685 31.823 0.060 0.000 1.001 29 V HN 1.057 nan 8.190 nan 0.000 0.431 30 D N 3.703 124.030 120.400 -0.121 0.000 2.377 30 D HA 0.280 4.920 4.640 0.000 0.000 0.245 30 D C 0.668 176.915 176.300 -0.089 0.000 1.196 30 D CA -0.042 53.853 54.000 -0.176 0.000 0.962 30 D CB 1.712 42.351 40.800 -0.268 0.000 1.127 30 D HN 0.576 nan 8.370 nan 0.000 0.471 31 K N -0.624 119.735 120.400 -0.069 0.000 2.202 31 K HA 0.097 4.417 4.320 0.000 0.000 0.201 31 K C 1.769 178.338 176.600 -0.052 0.000 1.051 31 K CA 0.706 56.965 56.287 -0.047 0.000 0.977 31 K CB -0.030 32.450 32.500 -0.034 0.000 0.792 31 K HN 0.283 nan 8.250 nan 0.000 0.469 32 T N 0.438 114.963 114.554 -0.048 0.000 3.085 32 T HA 0.060 4.410 4.350 0.000 0.000 0.263 32 T C 0.197 174.788 174.700 -0.181 0.000 1.127 32 T CA 0.507 62.580 62.100 -0.045 0.000 1.103 32 T CB -0.166 68.766 68.868 0.108 0.000 0.921 32 T HN 0.290 nan 8.240 nan 0.000 0.510 33 S N -0.842 114.722 115.700 -0.226 0.000 2.552 33 S HA 0.514 4.984 4.470 0.000 0.000 0.272 33 S C 0.638 175.130 174.600 -0.180 0.000 1.150 33 S CA -0.689 57.351 58.200 -0.268 0.000 0.849 33 S CB 1.157 64.052 63.200 -0.508 0.000 1.113 33 S HN 0.083 nan 8.310 nan 0.000 0.458 34 G N 0.400 109.121 108.800 -0.132 0.000 3.135 34 G HA2 0.105 4.065 3.960 0.000 0.000 0.208 34 G HA3 0.105 4.065 3.960 0.000 0.000 0.208 34 G C 0.158 175.015 174.900 -0.072 0.000 1.212 34 G CA -0.116 44.936 45.100 -0.080 0.000 0.928 34 G HN 0.645 nan 8.290 nan 0.000 0.500 35 E N 0.735 120.862 120.200 -0.121 0.000 2.757 35 E HA -0.051 4.299 4.350 0.000 0.000 0.238 35 E C 0.396 177.001 176.600 0.008 0.000 1.057 35 E CA 0.428 56.774 56.400 -0.089 0.000 0.952 35 E CB 0.523 30.125 29.700 -0.162 0.000 0.934 35 E HN 0.313 nan 8.360 nan 0.000 0.518 36 K N 5.021 125.453 120.400 0.053 0.000 2.111 36 K HA -0.012 4.308 4.320 0.000 0.000 0.249 36 K C 0.124 176.829 176.600 0.175 0.000 1.157 36 K CA -0.286 56.067 56.287 0.109 0.000 1.048 36 K CB -0.138 32.396 32.500 0.058 0.000 1.498 36 K HN 0.445 nan 8.250 nan 0.000 0.344 37 H N 1.899 120.993 119.070 0.040 0.000 2.615 37 H HA 0.268 4.824 4.556 -0.000 0.000 0.346 37 H C -0.644 174.734 175.328 0.083 0.000 1.200 37 H CA -1.142 54.935 56.048 0.049 0.000 1.264 37 H CB 0.631 30.434 29.762 0.069 0.000 1.699 37 H HN 0.265 nan 8.280 nan 0.000 0.567 38 L N 1.948 123.090 121.223 -0.134 0.000 2.426 38 L HA 0.158 4.498 4.340 0.000 0.000 0.271 38 L C 0.787 177.548 176.870 -0.182 0.000 1.169 38 L CA -0.491 54.306 54.840 -0.071 0.000 0.836 38 L CB 0.394 42.529 42.059 0.126 0.000 1.112 38 L HN 0.538 nan 8.230 nan 0.000 0.465 39 R N 2.974 123.419 120.500 -0.092 0.000 2.537 39 R HA -0.057 4.283 4.340 0.000 0.000 0.281 39 R C 0.095 176.420 176.300 0.040 0.000 0.988 39 R CA 0.385 56.459 56.100 -0.043 0.000 1.077 39 R CB -0.203 30.138 30.300 0.069 0.000 0.932 39 R HN 0.740 nan 8.270 nan 0.000 0.409 40 H N -0.985 118.093 119.070 0.013 0.000 3.109 40 H HA -0.204 4.352 4.556 -0.000 0.000 0.245 40 H C -0.665 174.576 175.328 -0.144 0.000 1.187 40 H CA 1.867 57.951 56.048 0.060 0.000 1.136 40 H CB -1.738 27.958 29.762 -0.110 0.000 1.243 40 H HN 0.927 nan 8.280 nan 0.000 0.328 41 H N -2.790 116.099 119.070 -0.302 0.000 3.139 41 H HA 0.351 4.907 4.556 -0.000 0.000 0.325 41 H C -0.418 174.714 175.328 -0.328 0.000 1.146 41 H CA -1.280 54.420 56.048 -0.580 0.000 1.351 41 H CB 0.746 30.355 29.762 -0.255 0.000 2.005 41 H HN -0.024 nan 8.280 nan 0.000 0.517 42 I N 2.521 122.898 120.570 -0.321 0.000 2.969 42 I HA -0.238 3.932 4.170 0.000 0.000 0.226 42 I C 1.457 177.623 176.117 0.083 0.000 0.934 42 I CA 1.592 62.852 61.300 -0.066 0.000 2.519 42 I CB -0.887 37.065 38.000 -0.080 0.000 0.774 42 I HN 0.959 nan 8.210 nan 0.000 0.366 43 T N 2.562 117.212 114.554 0.161 0.000 2.771 43 T HA 0.567 4.917 4.350 0.000 0.000 0.290 43 T C 1.224 175.982 174.700 0.096 0.000 1.005 43 T CA -0.130 62.062 62.100 0.154 0.000 0.944 43 T CB 1.186 70.101 68.868 0.080 0.000 1.147 43 T HN 0.703 nan 8.240 nan 0.000 0.534 44 A N 0.348 123.215 122.820 0.078 0.000 2.225 44 A HA 0.114 4.434 4.320 0.000 0.000 0.215 44 A C 0.512 178.137 177.584 0.067 0.000 1.164 44 A CA 1.101 53.168 52.037 0.051 0.000 0.710 44 A CB -0.992 18.028 19.000 0.034 0.000 0.780 44 A HN 0.936 nan 8.150 nan 0.000 0.473 45 D N -4.014 116.461 120.400 0.126 0.000 3.100 45 D HA 0.404 5.044 4.640 0.000 0.000 0.350 45 D C 0.672 177.097 176.300 0.208 0.000 1.310 45 D CA 0.266 54.364 54.000 0.165 0.000 0.741 45 D CB -0.372 40.541 40.800 0.187 0.000 1.248 45 D HN 0.378 nan 8.370 nan 0.000 0.527 46 G N -0.466 108.394 108.800 0.100 0.000 2.245 46 G HA2 -0.381 3.579 3.960 0.000 0.000 0.264 46 G HA3 -0.381 3.579 3.960 0.000 0.000 0.264 46 G C 0.043 174.922 174.900 -0.035 0.000 0.985 46 G CA 0.265 45.365 45.100 -0.001 0.000 0.625 46 G HN 0.409 nan 8.290 nan 0.000 0.536 47 Y N -0.880 119.437 120.300 0.028 0.000 2.295 47 Y HA 0.643 5.193 4.550 0.000 0.000 0.331 47 Y C 1.015 176.988 175.900 0.123 0.000 1.311 47 Y CA 0.383 58.508 58.100 0.041 0.000 1.430 47 Y CB 0.614 39.064 38.460 -0.016 0.000 1.339 47 Y HN 0.271 nan 8.280 nan 0.000 0.552 48 Y N -1.108 119.257 120.300 0.107 0.000 2.066 48 Y HA 0.312 4.862 4.550 -0.000 0.000 0.158 48 Y C -0.358 175.559 175.900 0.028 0.000 1.862 48 Y CA -1.057 57.084 58.100 0.067 0.000 1.247 48 Y CB 0.532 39.050 38.460 0.098 0.000 2.847 48 Y HN 0.232 nan 8.280 nan 0.000 0.255 49 R N 2.841 123.048 120.500 -0.487 0.000 2.878 49 R HA 0.286 4.626 4.340 0.000 0.000 0.239 49 R C 0.338 176.532 176.300 -0.176 0.000 1.515 49 R CA 0.759 56.578 56.100 -0.469 0.000 1.210 49 R CB -0.218 29.652 30.300 -0.716 0.000 1.209 49 R HN 0.750 nan 8.270 nan 0.000 0.610 50 G N 2.409 111.175 108.800 -0.057 0.000 2.564 50 G HA2 -0.413 3.547 3.960 0.000 0.000 0.273 50 G HA3 -0.413 3.547 3.960 0.000 0.000 0.273 50 G C -0.109 174.830 174.900 0.065 0.000 1.242 50 G CA -0.079 45.029 45.100 0.013 0.000 0.951 50 G HN 0.726 nan 8.290 nan 0.000 0.564 51 R N -0.638 119.888 120.500 0.042 0.000 3.446 51 R HA -0.248 4.092 4.340 0.000 0.000 0.615 51 R C 0.379 176.638 176.300 -0.069 0.000 0.241 51 R CA 1.758 57.859 56.100 0.002 0.000 1.893 51 R CB -1.257 29.028 30.300 -0.025 0.000 0.853 51 R HN 1.759 nan 8.270 nan 0.000 0.626 52 K N 0.175 120.449 120.400 -0.210 0.000 2.545 52 K HA 0.240 4.560 4.320 0.000 0.000 0.291 52 K C -1.139 175.291 176.600 -0.284 0.000 1.093 52 K CA -0.150 55.829 56.287 -0.514 0.000 1.012 52 K CB 1.102 32.956 32.500 -1.075 0.000 1.354 52 K HN 0.461 nan 8.250 nan 0.000 0.460 53 V N 1.846 121.657 119.914 -0.172 0.000 2.966 53 V HA 0.632 4.752 4.120 0.000 0.000 0.317 53 V C 0.593 176.634 176.094 -0.089 0.000 1.070 53 V CA -1.101 61.146 62.300 -0.088 0.000 1.008 53 V CB 0.936 32.751 31.823 -0.013 0.000 1.070 53 V HN 0.873 nan 8.190 nan 0.000 0.457 54 I N -0.341 120.196 120.570 -0.056 0.000 8.555 54 I HA -0.115 4.055 4.170 0.000 0.000 0.126 54 I C 0.671 176.756 176.117 -0.054 0.000 1.837 54 I CA 0.528 61.803 61.300 -0.042 0.000 2.075 54 I CB -0.936 37.047 38.000 -0.027 0.000 3.814 54 I HN 1.196 nan 8.210 nan 0.000 0.181 55 A N 5.173 127.968 122.820 -0.041 0.000 2.455 55 A HA 0.434 4.754 4.320 0.000 0.000 0.244 55 A C 0.814 178.386 177.584 -0.020 0.000 1.099 55 A CA 0.693 52.709 52.037 -0.035 0.000 0.786 55 A CB 0.193 19.179 19.000 -0.023 0.000 1.051 55 A HN 1.192 nan 8.150 nan 0.000 0.508 56 K N 0.000 120.395 120.400 -0.009 0.000 0.000 56 K HA 0.000 4.320 4.320 0.000 0.000 0.000 56 K CA 0.000 56.293 56.287 0.010 0.000 0.000 56 K CB 0.000 32.505 32.500 0.008 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000