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 1vs8_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 19.000 19.000 0.001 0.000 0.831 2 V N 0.855 120.770 119.914 0.001 0.000 3.141 2 V HA 0.616 4.736 4.120 -0.000 0.000 0.312 2 V C -0.658 175.437 176.094 0.002 0.000 1.157 2 V CA -0.635 61.666 62.300 0.002 0.000 1.041 2 V CB 1.415 33.239 31.823 0.001 0.000 1.071 2 V HN 0.810 nan 8.190 nan 0.000 0.441 3 Q N 0.201 120.002 119.800 0.002 0.000 2.259 3 Q HA 0.491 4.831 4.340 -0.000 0.000 0.246 3 Q C -0.082 175.919 176.000 0.002 0.000 0.920 3 Q CA -0.565 55.239 55.803 0.002 0.000 0.895 3 Q CB 1.533 30.273 28.738 0.003 0.000 1.220 3 Q HN 0.637 nan 8.270 nan 0.000 0.439 4 Q N 0.696 120.497 119.800 0.002 0.000 2.392 4 Q HA 0.073 4.413 4.340 -0.000 0.000 0.203 4 Q C -0.864 175.137 176.000 0.002 0.000 0.917 4 Q CA 0.312 56.115 55.803 0.002 0.000 0.939 4 Q CB 0.373 29.112 28.738 0.001 0.000 1.063 4 Q HN 0.719 nan 8.270 nan 0.000 0.516 5 N N -0.716 117.985 118.700 0.002 0.000 2.815 5 N HA 0.168 4.908 4.740 -0.000 0.000 0.253 5 N C -1.629 173.883 175.510 0.002 0.000 1.202 5 N CA -0.777 52.274 53.050 0.002 0.000 0.925 5 N CB 0.738 39.225 38.487 0.002 0.000 1.622 5 N HN -0.216 nan 8.380 nan 0.000 0.497 6 K N 1.097 121.498 120.400 0.002 0.000 2.484 6 K HA 0.132 4.452 4.320 -0.000 0.000 0.280 6 K C -1.971 174.630 176.600 0.002 0.000 1.013 6 K CA -0.794 55.494 56.287 0.002 0.000 1.029 6 K CB 0.081 32.581 32.500 0.001 0.000 0.902 6 K HN 0.488 nan 8.250 nan 0.000 0.481 7 P HA 0.008 nan 4.420 nan 0.000 0.281 7 P C -0.452 176.849 177.300 0.002 0.000 1.286 7 P CA -0.445 62.657 63.100 0.003 0.000 0.772 7 P CB 0.587 32.289 31.700 0.004 0.000 0.862 8 T N 1.445 116.000 114.554 0.002 0.000 2.791 8 T HA 0.046 4.396 4.350 -0.000 0.000 0.323 8 T C 1.506 176.206 174.700 0.000 0.000 1.082 8 T CA -0.324 61.776 62.100 0.001 0.000 1.084 8 T CB 0.727 69.596 68.868 0.000 0.000 0.992 8 T HN 0.321 nan 8.240 nan 0.000 0.547 9 R N 0.845 121.344 120.500 -0.000 0.000 2.096 9 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 9 R C 2.964 179.263 176.300 -0.003 0.000 1.127 9 R CA 1.421 57.520 56.100 -0.001 0.000 0.968 9 R CB -0.637 29.662 30.300 -0.002 0.000 0.861 9 R HN 0.871 nan 8.270 nan 0.000 0.440 10 S N 0.674 116.372 115.700 -0.003 0.000 2.440 10 S HA -0.092 4.378 4.470 -0.000 0.000 0.238 10 S C 1.672 176.270 174.600 -0.003 0.000 1.010 10 S CA 0.912 59.109 58.200 -0.004 0.000 0.972 10 S CB 0.032 63.230 63.200 -0.003 0.000 0.774 10 S HN 0.125 nan 8.310 nan 0.000 0.501 11 K N 1.108 121.508 120.400 -0.001 0.000 2.202 11 K HA 0.220 4.540 4.320 -0.000 0.000 0.201 11 K C 2.301 178.903 176.600 0.003 0.000 1.051 11 K CA 0.848 57.136 56.287 0.002 0.000 0.977 11 K CB -0.473 32.030 32.500 0.004 0.000 0.792 11 K HN 0.453 nan 8.250 nan 0.000 0.469 12 R N 1.218 121.719 120.500 0.002 0.000 2.103 12 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 12 R C 2.164 178.465 176.300 0.002 0.000 1.132 12 R CA 2.487 58.589 56.100 0.003 0.000 0.925 12 R CB -1.358 28.943 30.300 0.002 0.000 0.842 12 R HN 0.179 nan 8.270 nan 0.000 0.430 13 G N 0.112 108.910 108.800 -0.004 0.000 2.418 13 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 13 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 13 G C 1.597 176.485 174.900 -0.020 0.000 1.158 13 G CA 0.844 45.937 45.100 -0.012 0.000 0.771 13 G HN 0.436 nan 8.290 nan 0.000 0.545 14 M N -0.324 119.266 119.600 -0.016 0.000 2.267 14 M HA -0.005 4.475 4.480 -0.000 0.000 0.263 14 M C 2.530 178.826 176.300 -0.006 0.000 1.063 14 M CA 0.998 56.286 55.300 -0.020 0.000 1.090 14 M CB 0.031 32.626 32.600 -0.009 0.000 1.392 14 M HN 0.073 nan 8.290 nan 0.000 0.422 15 R N 0.043 120.548 120.500 0.009 0.000 2.100 15 R HA 0.062 4.402 4.340 -0.000 0.000 0.220 15 R C 0.960 177.291 176.300 0.053 0.000 1.091 15 R CA 0.862 56.983 56.100 0.035 0.000 0.986 15 R CB -0.093 30.223 30.300 0.028 0.000 0.888 15 R HN 0.244 nan 8.270 nan 0.000 0.444 16 R N 1.115 121.628 120.500 0.022 0.000 2.752 16 R HA 0.086 4.426 4.340 -0.000 0.000 0.279 16 R C 0.767 177.048 176.300 -0.030 0.000 1.212 16 R CA 0.068 56.182 56.100 0.023 0.000 1.169 16 R CB -0.297 30.011 30.300 0.013 0.000 1.286 16 R HN 0.132 nan 8.270 nan 0.000 0.564 17 S N -0.018 115.614 115.700 -0.114 0.000 2.881 17 S HA 0.006 4.476 4.470 -0.000 0.000 0.228 17 S C 0.313 174.537 174.600 -0.627 0.000 0.965 17 S CA 0.117 58.122 58.200 -0.324 0.000 0.998 17 S CB -0.322 62.652 63.200 -0.376 0.000 0.795 17 S HN 0.288 nan 8.310 nan 0.000 0.518 18 H N 1.350 120.421 119.070 0.002 0.000 2.600 18 H HA 0.148 4.704 4.556 -0.000 0.000 0.224 18 H C 0.147 175.477 175.328 0.002 0.000 1.413 18 H CA -0.138 55.911 56.048 0.002 0.000 1.401 18 H CB 0.255 30.018 29.762 0.002 0.000 1.772 18 H HN 0.515 nan 8.280 nan 0.000 0.528 19 D N 1.109 121.544 120.400 0.058 0.000 2.149 19 D HA -0.009 4.631 4.640 -0.000 0.000 0.201 19 D C 0.794 177.122 176.300 0.047 0.000 0.972 19 D CA 0.925 54.951 54.000 0.043 0.000 0.835 19 D CB 0.445 41.255 40.800 0.016 0.000 0.966 19 D HN 0.465 nan 8.370 nan 0.000 0.476 20 A N -0.727 122.123 122.820 0.051 0.000 2.439 20 A HA 0.019 4.339 4.320 -0.000 0.000 0.686 20 A C -0.764 176.838 177.584 0.030 0.000 0.142 20 A CA 0.527 52.592 52.037 0.045 0.000 0.040 20 A CB -1.384 17.646 19.000 0.049 0.000 3.973 20 A HN 0.485 nan 8.150 nan 0.000 0.548 21 L N 1.123 122.361 121.223 0.026 0.000 2.545 21 L HA 0.649 4.989 4.340 -0.000 0.000 0.258 21 L C 0.685 177.568 176.870 0.022 0.000 0.942 21 L CA 0.016 54.869 54.840 0.021 0.000 0.855 21 L CB 2.715 44.783 42.059 0.016 0.000 1.374 21 L HN 1.166 nan 8.230 nan 0.000 0.411 22 T N 0.017 114.585 114.554 0.023 0.000 2.847 22 T HA 0.626 4.976 4.350 -0.000 0.000 0.237 22 T C 0.346 175.061 174.700 0.024 0.000 1.049 22 T CA 0.000 62.117 62.100 0.028 0.000 1.107 22 T CB 0.299 69.190 68.868 0.038 0.000 2.638 22 T HN 1.058 nan 8.240 nan 0.000 0.487 23 A N 0.271 123.108 122.820 0.028 0.000 2.648 23 A HA -0.106 4.214 4.320 -0.000 0.000 0.297 23 A C 1.090 178.686 177.584 0.021 0.000 1.467 23 A CA 0.401 52.447 52.037 0.015 0.000 0.731 23 A CB -2.381 16.619 19.000 0.001 0.000 1.085 23 A HN 0.666 nan 8.150 nan 0.000 0.437 24 V N 0.254 120.191 119.914 0.037 0.000 3.330 24 V HA -0.097 4.023 4.120 -0.000 0.000 0.273 24 V C 1.882 177.993 176.094 0.029 0.000 1.179 24 V CA 1.868 64.189 62.300 0.034 0.000 1.174 24 V CB -1.264 30.585 31.823 0.044 0.000 0.794 24 V HN 1.943 nan 8.190 nan 0.000 0.527 25 T N 0.765 115.333 114.554 0.023 0.000 3.622 25 T HA -0.224 4.126 4.350 -0.000 0.000 0.380 25 T C 0.555 175.271 174.700 0.026 0.000 0.764 25 T CA 0.693 62.802 62.100 0.014 0.000 1.908 25 T CB -1.097 67.775 68.868 0.007 0.000 1.771 25 T HN 0.670 nan 8.240 nan 0.000 0.706 26 S N 1.318 117.044 115.700 0.044 0.000 2.652 26 S HA 0.551 5.021 4.470 -0.000 0.000 0.267 26 S C 0.474 175.105 174.600 0.053 0.000 1.201 26 S CA -1.061 57.169 58.200 0.049 0.000 0.996 26 S CB 0.379 63.615 63.200 0.060 0.000 1.054 26 S HN 0.447 nan 8.310 nan 0.000 0.561 27 L N 2.673 123.927 121.223 0.052 0.000 2.745 27 L HA 0.023 4.363 4.340 -0.000 0.000 0.273 27 L C 1.180 178.096 176.870 0.076 0.000 1.156 27 L CA 0.705 55.578 54.840 0.055 0.000 0.982 27 L CB -1.196 40.897 42.059 0.056 0.000 1.295 27 L HN 0.646 nan 8.230 nan 0.000 0.483 28 S N 2.114 117.849 115.700 0.059 0.000 2.441 28 S HA 0.067 4.537 4.470 -0.000 0.000 0.224 28 S C 0.687 175.316 174.600 0.049 0.000 1.043 28 S CA 0.029 58.269 58.200 0.066 0.000 0.948 28 S CB 0.812 64.030 63.200 0.031 0.000 0.810 28 S HN 0.428 nan 8.310 nan 0.000 0.504 29 V N 2.427 122.350 119.914 0.014 0.000 2.994 29 V HA 0.445 4.565 4.120 -0.000 0.000 0.318 29 V C -0.647 175.420 176.094 -0.045 0.000 1.085 29 V CA -0.437 61.836 62.300 -0.045 0.000 0.998 29 V CB 2.113 33.902 31.823 -0.056 0.000 1.063 29 V HN 0.469 nan 8.190 nan 0.000 0.447 30 D N 1.276 121.600 120.400 -0.127 0.000 2.401 30 D HA 0.154 4.794 4.640 -0.000 0.000 0.269 30 D C 0.407 176.629 176.300 -0.130 0.000 1.117 30 D CA -0.016 53.916 54.000 -0.114 0.000 0.829 30 D CB 0.306 40.986 40.800 -0.200 0.000 1.350 30 D HN 0.411 nan 8.370 nan 0.000 0.529 31 K N 0.227 120.531 120.400 -0.161 0.000 3.409 31 K HA 0.073 4.393 4.320 -0.000 0.000 0.141 31 K C -0.938 175.607 176.600 -0.092 0.000 0.943 31 K CA 0.544 56.777 56.287 -0.090 0.000 0.969 31 K CB 0.080 32.561 32.500 -0.032 0.000 0.637 31 K HN 0.298 nan 8.250 nan 0.000 0.386 32 T N -3.225 111.242 114.554 -0.145 0.000 2.565 32 T HA 0.234 4.584 4.350 -0.000 0.000 0.253 32 T C 0.469 175.151 174.700 -0.030 0.000 0.868 32 T CA 0.150 62.191 62.100 -0.098 0.000 1.213 32 T CB 0.803 69.518 68.868 -0.254 0.000 1.518 32 T HN -0.016 nan 8.240 nan 0.000 0.474 33 S N 0.063 115.775 115.700 0.021 0.000 2.767 33 S HA 0.484 4.954 4.470 -0.000 0.000 0.253 33 S C 1.685 176.299 174.600 0.023 0.000 1.082 33 S CA 0.208 58.425 58.200 0.029 0.000 1.148 33 S CB -0.941 62.287 63.200 0.048 0.000 0.808 33 S HN 2.115 nan 8.310 nan 0.000 0.466 34 G N 0.546 109.347 108.800 0.002 0.000 2.212 34 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.266 34 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.266 34 G C 0.366 175.279 174.900 0.022 0.000 0.978 34 G CA 0.490 45.592 45.100 0.004 0.000 0.632 34 G HN 0.543 nan 8.290 nan 0.000 0.537 35 E N 0.380 120.616 120.200 0.060 0.000 4.395 35 E HA 0.362 4.712 4.350 -0.000 0.000 0.464 35 E C 0.909 177.588 176.600 0.130 0.000 1.522 35 E CA 0.339 56.798 56.400 0.099 0.000 2.845 35 E CB -0.033 29.763 29.700 0.160 0.000 1.408 35 E HN 0.737 nan 8.360 nan 0.000 0.692 36 K N 0.005 120.529 120.400 0.208 0.000 7.484 36 K HA -0.210 4.110 4.320 -0.000 0.000 0.590 36 K C -0.385 176.316 176.600 0.168 0.000 2.588 36 K CA 0.233 56.665 56.287 0.241 0.000 2.018 36 K CB -0.187 32.469 32.500 0.261 0.000 2.133 36 K HN 0.584 nan 8.250 nan 0.000 0.239 37 H N 2.901 122.031 119.070 0.100 0.000 2.294 37 H HA 0.198 4.754 4.556 -0.000 0.000 0.318 37 H C 0.793 176.162 175.328 0.068 0.000 1.644 37 H CA -0.019 56.071 56.048 0.069 0.000 1.466 37 H CB 0.441 30.240 29.762 0.062 0.000 1.735 37 H HN 0.462 nan 8.280 nan 0.000 0.676 38 L N 1.686 123.165 121.223 0.427 0.000 2.777 38 L HA 0.012 4.352 4.340 -0.000 0.000 0.244 38 L C 0.967 177.855 176.870 0.029 0.000 1.235 38 L CA 0.959 55.890 54.840 0.152 0.000 1.062 38 L CB -0.633 41.486 42.059 0.100 0.000 1.340 38 L HN 0.537 nan 8.230 nan 0.000 0.439 39 R N -1.903 118.640 120.500 0.072 0.000 4.061 39 R HA 0.140 4.480 4.340 -0.000 0.000 0.064 39 R C 0.152 176.543 176.300 0.151 0.000 0.748 39 R CA 0.112 56.235 56.100 0.039 0.000 2.017 39 R CB 0.336 30.624 30.300 -0.020 0.000 1.493 39 R HN 0.235 nan 8.270 nan 0.000 0.437 40 H N 0.505 119.633 119.070 0.096 0.000 2.572 40 H HA 0.352 4.908 4.556 -0.000 0.000 0.359 40 H C -0.753 174.654 175.328 0.131 0.000 1.134 40 H CA -0.591 55.529 56.048 0.120 0.000 1.187 40 H CB 1.197 31.003 29.762 0.074 0.000 1.597 40 H HN 0.254 nan 8.280 nan 0.000 0.524 41 H N 2.816 121.759 119.070 -0.212 0.000 1.964 41 H HA 0.083 4.639 4.556 -0.000 0.000 0.305 41 H C 0.031 175.461 175.328 0.171 0.000 1.823 41 H CA -0.227 55.739 56.048 -0.137 0.000 1.402 41 H CB 0.327 29.748 29.762 -0.567 0.000 1.726 41 H HN 0.490 nan 8.280 nan 0.000 0.586 42 I N 2.573 122.671 120.570 -0.786 0.000 2.349 42 I HA 0.070 4.240 4.170 -0.000 0.000 0.302 42 I C 0.145 176.180 176.117 -0.136 0.000 1.180 42 I CA 0.073 61.114 61.300 -0.431 0.000 1.405 42 I CB -1.432 36.218 38.000 -0.583 0.000 1.474 42 I HN 0.662 nan 8.210 nan 0.000 0.632 43 T N 4.367 118.961 114.554 0.066 0.000 2.772 43 T HA 0.117 4.467 4.350 -0.000 0.000 0.268 43 T C 1.104 175.828 174.700 0.040 0.000 1.025 43 T CA 0.140 62.290 62.100 0.084 0.000 1.139 43 T CB -0.039 68.769 68.868 -0.100 0.000 1.053 43 T HN 1.994 nan 8.240 nan 0.000 0.483 44 A N 1.725 124.594 122.820 0.083 0.000 2.952 44 A HA -0.152 4.168 4.320 -0.000 0.000 0.252 44 A C 0.944 178.564 177.584 0.061 0.000 1.323 44 A CA 1.663 53.735 52.037 0.059 0.000 0.957 44 A CB -2.260 16.755 19.000 0.025 0.000 1.130 44 A HN 1.612 nan 8.150 nan 0.000 0.799 45 D N -3.300 117.148 120.400 0.080 0.000 3.042 45 D HA 0.232 4.872 4.640 -0.000 0.000 0.512 45 D C 0.484 176.851 176.300 0.110 0.000 0.886 45 D CA 1.408 55.465 54.000 0.094 0.000 1.043 45 D CB -0.915 39.891 40.800 0.010 0.000 1.677 45 D HN 1.129 nan 8.370 nan 0.000 0.301 46 G N -0.203 108.651 108.800 0.091 0.000 2.552 46 G HA2 0.653 4.613 3.960 -0.000 0.000 0.318 46 G HA3 0.653 4.613 3.960 -0.000 0.000 0.318 46 G C -1.015 173.946 174.900 0.102 0.000 1.240 46 G CA -0.333 44.758 45.100 -0.015 0.000 1.002 46 G HN 0.457 nan 8.290 nan 0.000 0.493 47 Y N -3.671 116.545 120.300 -0.141 0.000 2.739 47 Y HA 0.254 4.804 4.550 -0.000 0.000 0.377 47 Y C -0.367 175.405 175.900 -0.213 0.000 1.209 47 Y CA -1.435 56.561 58.100 -0.173 0.000 1.448 47 Y CB -0.242 38.184 38.460 -0.057 0.000 1.428 47 Y HN 0.611 nan 8.280 nan 0.000 0.530 48 Y N 2.492 122.763 120.300 -0.047 0.000 2.174 48 Y HA 0.237 4.787 4.550 -0.000 0.000 0.273 48 Y C 2.227 178.202 175.900 0.125 0.000 1.087 48 Y CA 2.046 60.114 58.100 -0.055 0.000 1.078 48 Y CB -0.206 38.240 38.460 -0.023 0.000 1.010 48 Y HN 0.798 nan 8.280 nan 0.000 0.478 49 R N -0.300 119.976 120.500 -0.375 0.000 2.112 49 R HA 0.225 4.565 4.340 -0.000 0.000 0.216 49 R C -0.009 176.243 176.300 -0.079 0.000 1.080 49 R CA 0.694 56.601 56.100 -0.323 0.000 0.996 49 R CB -0.025 30.259 30.300 -0.028 0.000 0.902 49 R HN 0.477 nan 8.270 nan 0.000 0.449 50 G N 0.297 109.085 108.800 -0.019 0.000 2.701 50 G HA2 0.176 4.136 3.960 -0.000 0.000 0.300 50 G HA3 0.176 4.136 3.960 -0.000 0.000 0.300 50 G C -1.258 173.423 174.900 -0.364 0.000 1.410 50 G CA -0.779 44.160 45.100 -0.268 0.000 1.014 50 G HN 0.061 nan 8.290 nan 0.000 0.509 51 R N 1.832 121.821 120.500 -0.852 0.000 3.097 51 R HA -0.133 4.207 4.340 -0.000 0.000 0.253 51 R C -0.614 175.659 176.300 -0.044 0.000 0.766 51 R CA 0.576 56.378 56.100 -0.497 0.000 1.062 51 R CB 0.322 30.418 30.300 -0.340 0.000 0.935 51 R HN 0.481 nan 8.270 nan 0.000 0.388 52 K N 6.086 126.590 120.400 0.173 0.000 2.347 52 K HA 0.119 4.439 4.320 -0.000 0.000 0.262 52 K C 0.764 177.444 176.600 0.133 0.000 1.052 52 K CA 0.017 56.400 56.287 0.159 0.000 0.946 52 K CB 0.439 33.071 32.500 0.220 0.000 1.220 52 K HN 0.532 nan 8.250 nan 0.000 0.450 53 V N 3.609 123.570 119.914 0.080 0.000 0.429 53 V HA -0.364 3.756 4.120 -0.000 0.000 0.092 53 V C -0.161 175.967 176.094 0.057 0.000 2.611 53 V CA 2.401 64.739 62.300 0.062 0.000 3.746 53 V CB -0.531 31.333 31.823 0.069 0.000 1.016 53 V HN 0.817 nan 8.190 nan 0.000 1.067 54 I N -1.895 118.725 120.570 0.084 0.000 2.752 54 I HA 0.706 4.876 4.170 -0.000 0.000 0.295 54 I C 0.041 176.231 176.117 0.122 0.000 1.219 54 I CA 0.028 61.374 61.300 0.077 0.000 1.030 54 I CB 1.911 39.950 38.000 0.066 0.000 1.259 54 I HN 0.227 nan 8.210 nan 0.000 0.423 55 A N 5.440 128.318 122.820 0.096 0.000 3.324 55 A HA 0.475 4.795 4.320 -0.000 0.000 0.196 55 A C 0.373 178.033 177.584 0.127 0.000 1.506 55 A CA -0.140 51.985 52.037 0.147 0.000 1.687 55 A CB 0.108 19.131 19.000 0.039 0.000 1.570 55 A HN 0.659 nan 8.150 nan 0.000 0.533 56 K N 0.000 120.459 120.400 0.098 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.333 56.287 0.077 0.000 0.000 56 K CB 0.000 32.531 32.500 0.052 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000