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 2vhm_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 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 V N 1.057 120.969 119.914 -0.004 0.000 3.048 2 V HA 0.609 4.729 4.120 0.000 0.000 0.303 2 V C -0.734 175.357 176.094 -0.004 0.000 1.214 2 V CA -0.402 61.895 62.300 -0.004 0.000 0.984 2 V CB 2.063 33.884 31.823 -0.003 0.000 1.054 2 V HN 0.869 nan 8.190 nan 0.000 0.430 3 Q N 4.233 124.030 119.800 -0.005 0.000 2.397 3 Q HA 0.380 4.720 4.340 0.000 0.000 0.193 3 Q C -0.287 175.710 176.000 -0.004 0.000 1.083 3 Q CA 0.059 55.859 55.803 -0.005 0.000 1.108 3 Q CB 1.055 29.790 28.738 -0.005 0.000 1.172 3 Q HN 0.841 nan 8.270 nan 0.000 0.617 4 Q N -1.022 118.776 119.800 -0.004 0.000 2.313 4 Q HA 0.186 4.526 4.340 0.000 0.000 0.263 4 Q C -0.351 175.647 176.000 -0.003 0.000 0.820 4 Q CA 0.061 55.862 55.803 -0.003 0.000 0.974 4 Q CB 0.938 29.674 28.738 -0.003 0.000 1.156 4 Q HN 0.648 nan 8.270 nan 0.000 0.517 5 N N 0.060 118.758 118.700 -0.003 0.000 2.906 5 N HA 0.261 5.001 4.740 0.000 0.000 0.327 5 N C -1.080 174.427 175.510 -0.004 0.000 1.344 5 N CA -0.715 52.333 53.050 -0.003 0.000 0.823 5 N CB 0.581 39.066 38.487 -0.003 0.000 1.351 5 N HN -0.269 nan 8.380 nan 0.000 0.604 6 K N 1.038 121.436 120.400 -0.004 0.000 2.334 6 K HA 0.443 4.763 4.320 0.000 0.000 0.265 6 K C -2.571 174.026 176.600 -0.005 0.000 1.039 6 K CA -2.352 53.933 56.287 -0.004 0.000 0.920 6 K CB 0.306 32.803 32.500 -0.004 0.000 1.160 6 K HN 0.322 nan 8.250 nan 0.000 0.451 7 P HA -0.087 nan 4.420 nan 0.000 0.212 7 P C -0.428 176.868 177.300 -0.007 0.000 1.069 7 P CA 0.375 63.470 63.100 -0.007 0.000 1.331 7 P CB -0.338 31.357 31.700 -0.009 0.000 1.513 8 T N 1.662 116.213 114.554 -0.005 0.000 2.854 8 T HA -0.088 4.262 4.350 0.000 0.000 0.336 8 T C 1.682 176.379 174.700 -0.005 0.000 1.095 8 T CA 0.167 62.264 62.100 -0.004 0.000 1.118 8 T CB 0.502 69.368 68.868 -0.003 0.000 1.025 8 T HN 0.266 nan 8.240 nan 0.000 0.549 9 R N 1.317 121.815 120.500 -0.004 0.000 2.134 9 R HA -0.177 4.163 4.340 0.000 0.000 0.248 9 R C 2.944 179.242 176.300 -0.003 0.000 1.143 9 R CA 2.263 58.361 56.100 -0.003 0.000 0.957 9 R CB -0.837 29.462 30.300 -0.002 0.000 0.867 9 R HN 0.948 nan 8.270 nan 0.000 0.441 10 S N 0.675 116.373 115.700 -0.003 0.000 2.381 10 S HA -0.309 4.161 4.470 0.000 0.000 0.230 10 S C 1.906 176.503 174.600 -0.004 0.000 1.052 10 S CA 1.905 60.104 58.200 -0.002 0.000 1.068 10 S CB -0.285 62.914 63.200 -0.002 0.000 0.918 10 S HN 0.375 nan 8.310 nan 0.000 0.448 11 K N 0.593 120.989 120.400 -0.006 0.000 2.365 11 K HA 0.139 4.459 4.320 0.000 0.000 0.197 11 K C 2.488 179.080 176.600 -0.013 0.000 1.042 11 K CA -0.115 56.166 56.287 -0.011 0.000 0.987 11 K CB -0.097 32.396 32.500 -0.012 0.000 0.779 11 K HN 0.196 nan 8.250 nan 0.000 0.484 12 R N 0.133 120.627 120.500 -0.010 0.000 2.165 12 R HA -0.165 4.175 4.340 0.000 0.000 0.254 12 R C 1.626 177.919 176.300 -0.013 0.000 1.153 12 R CA 2.118 58.211 56.100 -0.010 0.000 0.971 12 R CB -0.424 29.872 30.300 -0.006 0.000 0.878 12 R HN 0.383 nan 8.270 nan 0.000 0.449 13 G N -1.641 107.153 108.800 -0.010 0.000 3.044 13 G HA2 0.034 3.994 3.960 0.000 0.000 0.223 13 G HA3 0.034 3.994 3.960 0.000 0.000 0.223 13 G C 1.199 176.090 174.900 -0.015 0.000 1.123 13 G CA -0.360 44.735 45.100 -0.009 0.000 0.765 13 G HN 0.176 nan 8.290 nan 0.000 0.546 14 M N 0.235 119.823 119.600 -0.020 0.000 2.686 14 M HA 0.138 4.618 4.480 0.000 0.000 0.246 14 M C 2.397 178.653 176.300 -0.073 0.000 1.096 14 M CA 0.462 55.745 55.300 -0.029 0.000 1.076 14 M CB 0.197 32.786 32.600 -0.019 0.000 1.504 14 M HN 0.079 nan 8.290 nan 0.000 0.524 15 R N 0.359 120.812 120.500 -0.077 0.000 2.087 15 R HA 0.046 4.386 4.340 0.000 0.000 0.216 15 R C 1.853 178.078 176.300 -0.126 0.000 1.114 15 R CA 1.152 57.179 56.100 -0.123 0.000 1.002 15 R CB -0.327 29.924 30.300 -0.081 0.000 0.903 15 R HN 0.076 nan 8.270 nan 0.000 0.445 16 R N 1.398 121.863 120.500 -0.058 0.000 2.193 16 R HA -0.024 4.316 4.340 0.000 0.000 0.229 16 R C 1.941 178.247 176.300 0.010 0.000 1.110 16 R CA 1.228 57.314 56.100 -0.023 0.000 0.988 16 R CB -1.057 29.239 30.300 -0.006 0.000 0.871 16 R HN 0.318 nan 8.270 nan 0.000 0.458 17 S N 0.191 115.898 115.700 0.011 0.000 2.411 17 S HA -0.254 4.216 4.470 0.000 0.000 0.293 17 S C 0.082 174.845 174.600 0.271 0.000 1.146 17 S CA 1.847 60.126 58.200 0.130 0.000 1.337 17 S CB -0.551 62.728 63.200 0.131 0.000 1.258 17 S HN 0.566 nan 8.310 nan 0.000 0.453 18 H N 1.175 120.244 119.070 -0.001 0.000 2.800 18 H HA 0.651 5.207 4.556 0.000 0.000 0.291 18 H C 0.531 175.859 175.328 -0.001 0.000 1.076 18 H CA 0.050 56.097 56.048 -0.001 0.000 1.452 18 H CB 0.924 30.686 29.762 -0.000 0.000 1.461 18 H HN 0.479 nan 8.280 nan 0.000 0.488 19 D N 1.204 121.674 120.400 0.117 0.000 1.952 19 D HA 0.137 4.777 4.640 0.000 0.000 0.047 19 D C -0.221 176.104 176.300 0.041 0.000 1.444 19 D CA 0.943 54.982 54.000 0.064 0.000 0.875 19 D CB -0.519 40.306 40.800 0.041 0.000 3.060 19 D HN 0.521 nan 8.370 nan 0.000 0.193 20 A N 1.260 124.099 122.820 0.032 0.000 1.804 20 A HA -0.077 4.243 4.320 0.000 0.000 0.242 20 A C 0.075 177.669 177.584 0.015 0.000 1.229 20 A CA 0.848 52.897 52.037 0.021 0.000 0.751 20 A CB -1.999 17.015 19.000 0.022 0.000 1.169 20 A HN 0.372 nan 8.150 nan 0.000 0.290 21 L N 0.968 122.199 121.223 0.013 0.000 2.527 21 L HA 0.279 4.619 4.340 0.000 0.000 0.308 21 L C 1.298 178.171 176.870 0.005 0.000 1.294 21 L CA 1.624 56.469 54.840 0.009 0.000 0.838 21 L CB -0.414 41.648 42.059 0.006 0.000 1.077 21 L HN 1.002 nan 8.230 nan 0.000 0.552 22 T N -2.870 111.686 114.554 0.003 0.000 2.907 22 T HA 0.814 5.164 4.350 0.000 0.000 0.292 22 T C 0.208 174.909 174.700 0.001 0.000 1.043 22 T CA -0.255 61.845 62.100 0.001 0.000 1.003 22 T CB 1.982 70.849 68.868 -0.001 0.000 1.084 22 T HN 0.681 nan 8.240 nan 0.000 0.483 23 A N 2.133 124.954 122.820 0.002 0.000 1.997 23 A HA 0.750 5.070 4.320 0.000 0.000 0.214 23 A C 1.008 178.595 177.584 0.004 0.000 1.458 23 A CA 1.146 53.185 52.037 0.003 0.000 0.692 23 A CB -0.589 18.413 19.000 0.003 0.000 1.145 23 A HN 1.697 nan 8.150 nan 0.000 0.515 24 V N -5.351 114.566 119.914 0.005 0.000 3.536 24 V HA 0.725 4.845 4.120 0.000 0.000 0.314 24 V C -0.365 175.734 176.094 0.007 0.000 1.591 24 V CA 0.305 62.610 62.300 0.008 0.000 0.938 24 V CB 0.725 32.554 31.823 0.011 0.000 1.039 24 V HN 1.004 nan 8.190 nan 0.000 0.483 25 T N -2.403 112.156 114.554 0.009 0.000 5.298 25 T HA 0.103 4.453 4.350 0.000 0.000 0.150 25 T C -0.312 174.393 174.700 0.009 0.000 0.626 25 T CA 0.409 62.513 62.100 0.007 0.000 0.491 25 T CB -1.896 66.976 68.868 0.007 0.000 0.607 25 T HN 1.678 nan 8.240 nan 0.000 0.240 26 S N 0.652 116.357 115.700 0.008 0.000 2.617 26 S HA 0.880 5.350 4.470 0.000 0.000 0.269 26 S C 0.097 174.694 174.600 -0.005 0.000 1.292 26 S CA -0.552 57.653 58.200 0.009 0.000 1.010 26 S CB 0.911 64.118 63.200 0.012 0.000 0.944 26 S HN 0.567 nan 8.310 nan 0.000 0.536 27 L N 1.645 122.860 121.223 -0.013 0.000 2.277 27 L HA 0.452 4.792 4.340 0.000 0.000 0.254 27 L C 1.060 177.884 176.870 -0.077 0.000 1.044 27 L CA -0.565 54.253 54.840 -0.037 0.000 0.842 27 L CB 2.164 44.207 42.059 -0.027 0.000 1.422 27 L HN 0.922 nan 8.230 nan 0.000 0.422 28 S N -0.502 115.137 115.700 -0.101 0.000 2.384 28 S HA 0.288 4.758 4.470 0.000 0.000 0.217 28 S C 0.258 174.706 174.600 -0.254 0.000 1.041 28 S CA -0.001 58.112 58.200 -0.145 0.000 0.948 28 S CB 0.461 63.596 63.200 -0.109 0.000 0.872 28 S HN 0.361 nan 8.310 nan 0.000 0.512 29 V N 3.013 122.769 119.914 -0.264 0.000 3.218 29 V HA -0.116 4.004 4.120 0.000 0.000 0.464 29 V C 0.158 176.109 176.094 -0.239 0.000 0.682 29 V CA 0.045 62.095 62.300 -0.416 0.000 2.004 29 V CB -0.230 31.054 31.823 -0.900 0.000 2.469 29 V HN 0.747 nan 8.190 nan 0.000 0.496 30 D N 2.035 122.348 120.400 -0.144 0.000 2.378 30 D HA -0.099 4.541 4.640 0.000 0.000 0.222 30 D C 1.034 177.322 176.300 -0.020 0.000 0.980 30 D CA 1.693 55.669 54.000 -0.041 0.000 0.907 30 D CB 0.264 41.079 40.800 0.026 0.000 0.899 30 D HN 0.819 nan 8.370 nan 0.000 0.527 31 K N -0.971 119.399 120.400 -0.050 0.000 2.544 31 K HA 0.057 4.377 4.320 0.000 0.000 0.213 31 K C 0.932 177.519 176.600 -0.021 0.000 1.392 31 K CA 0.021 56.332 56.287 0.040 0.000 0.980 31 K CB 1.154 33.802 32.500 0.245 0.000 1.177 31 K HN 0.043 nan 8.250 nan 0.000 0.570 32 T N -1.002 113.464 114.554 -0.146 0.000 2.847 32 T HA 0.156 4.506 4.350 0.000 0.000 0.279 32 T C 1.149 175.782 174.700 -0.112 0.000 0.984 32 T CA -0.304 61.703 62.100 -0.154 0.000 0.988 32 T CB 1.509 70.233 68.868 -0.240 0.000 1.040 32 T HN -0.068 nan 8.240 nan 0.000 0.528 33 S N 0.617 116.262 115.700 -0.091 0.000 2.414 33 S HA 0.251 4.721 4.470 0.000 0.000 0.227 33 S C 1.323 175.880 174.600 -0.071 0.000 1.022 33 S CA 0.824 58.985 58.200 -0.066 0.000 0.958 33 S CB 0.008 63.179 63.200 -0.049 0.000 0.797 33 S HN 1.104 nan 8.310 nan 0.000 0.493 34 G N 0.275 109.021 108.800 -0.091 0.000 4.806 34 G HA2 0.096 4.056 3.960 0.000 0.000 0.222 34 G HA3 0.096 4.056 3.960 0.000 0.000 0.222 34 G C 0.097 174.941 174.900 -0.093 0.000 0.789 34 G CA -0.375 44.675 45.100 -0.083 0.000 1.154 34 G HN 0.092 nan 8.290 nan 0.000 0.693 35 E N 0.935 121.057 120.200 -0.130 0.000 3.122 35 E HA 0.254 4.604 4.350 0.000 0.000 0.367 35 E C 0.698 177.198 176.600 -0.166 0.000 0.496 35 E CA 0.055 56.370 56.400 -0.142 0.000 1.980 35 E CB -0.262 29.335 29.700 -0.172 0.000 2.034 35 E HN 0.311 nan 8.360 nan 0.000 0.508 36 K N 1.626 121.878 120.400 -0.248 0.000 6.419 36 K HA -0.178 4.142 4.320 0.000 0.000 0.697 36 K C -0.383 176.147 176.600 -0.117 0.000 2.234 36 K CA 0.013 56.151 56.287 -0.247 0.000 1.630 36 K CB -0.325 32.015 32.500 -0.266 0.000 1.843 36 K HN 0.324 nan 8.250 nan 0.000 0.295 37 H N 2.909 121.986 119.070 0.012 0.000 2.385 37 H HA -0.070 4.486 4.556 0.000 0.000 0.377 37 H C 1.351 176.693 175.328 0.023 0.000 1.985 37 H CA 0.332 56.400 56.048 0.033 0.000 1.423 37 H CB 0.294 30.103 29.762 0.079 0.000 1.590 37 H HN 0.508 nan 8.280 nan 0.000 0.547 38 L N -0.341 120.991 121.223 0.181 0.000 2.395 38 L HA -0.030 4.310 4.340 0.000 0.000 0.218 38 L C 1.865 178.803 176.870 0.113 0.000 1.130 38 L CA 1.458 56.359 54.840 0.102 0.000 0.826 38 L CB -0.143 41.957 42.059 0.068 0.000 0.941 38 L HN 0.359 nan 8.230 nan 0.000 0.451 39 R N -2.922 117.675 120.500 0.162 0.000 2.551 39 R HA 0.200 4.540 4.340 0.000 0.000 0.202 39 R C 0.469 176.909 176.300 0.234 0.000 0.861 39 R CA -0.038 56.166 56.100 0.173 0.000 1.018 39 R CB 0.014 30.400 30.300 0.143 0.000 1.435 39 R HN 0.187 nan 8.270 nan 0.000 0.659 40 H N 0.178 119.368 119.070 0.200 0.000 2.525 40 H HA 0.113 4.669 4.556 0.000 0.000 0.339 40 H C -0.202 175.190 175.328 0.107 0.000 1.109 40 H CA 0.029 56.197 56.048 0.200 0.000 1.352 40 H CB 0.747 30.642 29.762 0.221 0.000 1.461 40 H HN 0.122 nan 8.280 nan 0.000 0.533 41 H N 3.253 121.851 119.070 -0.786 0.000 2.509 41 H HA 0.140 4.696 4.556 0.000 0.000 0.203 41 H C 0.502 175.527 175.328 -0.505 0.000 1.535 41 H CA 0.106 55.806 56.048 -0.581 0.000 1.527 41 H CB 0.217 29.646 29.762 -0.553 0.000 1.609 41 H HN 0.632 nan 8.280 nan 0.000 0.732 42 I N 1.837 122.134 120.570 -0.454 0.000 2.769 42 I HA -0.166 4.004 4.170 0.000 0.000 0.285 42 I C 1.351 177.315 176.117 -0.254 0.000 1.173 42 I CA 0.687 61.706 61.300 -0.468 0.000 1.389 42 I CB 0.372 37.914 38.000 -0.764 0.000 1.404 42 I HN 0.790 nan 8.210 nan 0.000 0.544 43 T N 3.816 118.237 114.554 -0.221 0.000 2.770 43 T HA -0.129 4.221 4.350 0.000 0.000 0.263 43 T C 1.886 176.498 174.700 -0.148 0.000 1.039 43 T CA 0.827 62.836 62.100 -0.151 0.000 1.142 43 T CB -0.282 68.453 68.868 -0.222 0.000 0.868 43 T HN 0.722 nan 8.240 nan 0.000 0.435 44 A N 1.647 124.357 122.820 -0.184 0.000 2.001 44 A HA -0.256 4.064 4.320 0.000 0.000 0.224 44 A C 2.061 179.581 177.584 -0.107 0.000 1.203 44 A CA 2.644 54.598 52.037 -0.139 0.000 0.667 44 A CB -0.809 18.105 19.000 -0.143 0.000 0.823 44 A HN 0.650 nan 8.150 nan 0.000 0.473 45 D N -4.616 115.686 120.400 -0.164 0.000 2.218 45 D HA 0.357 4.997 4.640 0.000 0.000 0.307 45 D C 0.466 176.739 176.300 -0.046 0.000 1.086 45 D CA 1.369 55.332 54.000 -0.061 0.000 0.886 45 D CB 0.881 41.713 40.800 0.053 0.000 1.645 45 D HN 0.959 nan 8.370 nan 0.000 0.523 46 G N 1.084 109.779 108.800 -0.174 0.000 2.798 46 G HA2 0.201 4.161 3.960 0.000 0.000 0.658 46 G HA3 0.201 4.161 3.960 0.000 0.000 0.658 46 G C -0.559 174.399 174.900 0.098 0.000 1.148 46 G CA -0.230 44.875 45.100 0.009 0.000 1.200 46 G HN 0.367 nan 8.290 nan 0.000 0.519 47 Y N -1.699 118.686 120.300 0.141 0.000 3.035 47 Y HA 0.657 5.207 4.550 -0.000 0.000 0.388 47 Y C 0.312 176.257 175.900 0.074 0.000 1.268 47 Y CA -0.813 57.350 58.100 0.105 0.000 1.128 47 Y CB 0.509 39.017 38.460 0.081 0.000 1.820 47 Y HN 0.486 nan 8.280 nan 0.000 0.432 48 Y N -0.142 120.259 120.300 0.168 0.000 3.006 48 Y HA 0.267 4.817 4.550 0.000 0.000 0.236 48 Y C 2.114 177.880 175.900 -0.222 0.000 1.088 48 Y CA 0.290 58.113 58.100 -0.462 0.000 1.307 48 Y CB 0.540 38.586 38.460 -0.690 0.000 1.445 48 Y HN 0.665 nan 8.280 nan 0.000 0.433 49 R N 0.157 120.761 120.500 0.173 0.000 2.041 49 R HA 0.295 4.635 4.340 0.000 0.000 0.221 49 R C 1.341 177.608 176.300 -0.054 0.000 1.196 49 R CA 1.864 58.000 56.100 0.060 0.000 0.969 49 R CB -0.194 30.103 30.300 -0.006 0.000 0.858 49 R HN 0.463 nan 8.270 nan 0.000 0.444 50 G N -1.122 107.639 108.800 -0.065 0.000 2.861 50 G HA2 0.069 4.029 3.960 0.000 0.000 0.160 50 G HA3 0.069 4.029 3.960 0.000 0.000 0.160 50 G C -0.275 174.578 174.900 -0.079 0.000 1.570 50 G CA -0.495 44.498 45.100 -0.177 0.000 0.925 50 G HN 0.059 nan 8.290 nan 0.000 0.754 51 R N 1.476 121.966 120.500 -0.017 0.000 3.385 51 R HA 0.341 4.681 4.340 0.000 0.000 0.236 51 R C -0.285 176.063 176.300 0.079 0.000 1.663 51 R CA -0.279 55.838 56.100 0.029 0.000 1.444 51 R CB -0.381 29.926 30.300 0.012 0.000 1.218 51 R HN -0.012 nan 8.270 nan 0.000 0.575 52 K N 0.417 120.900 120.400 0.138 0.000 2.366 52 K HA 0.018 4.338 4.320 0.000 0.000 0.279 52 K C 0.901 177.599 176.600 0.162 0.000 1.098 52 K CA 0.294 56.682 56.287 0.168 0.000 1.087 52 K CB -0.531 32.118 32.500 0.248 0.000 0.901 52 K HN -0.042 nan 8.250 nan 0.000 0.463 53 V N 1.050 121.031 119.914 0.112 0.000 0.688 53 V HA -0.376 3.744 4.120 0.000 0.000 0.092 53 V C 0.605 176.750 176.094 0.084 0.000 0.811 53 V CA 1.627 63.982 62.300 0.091 0.000 3.105 53 V CB -1.301 30.580 31.823 0.096 0.000 0.209 53 V HN 0.786 nan 8.190 nan 0.000 0.128 54 I N -0.585 120.042 120.570 0.094 0.000 2.448 54 I HA 0.875 5.045 4.170 0.000 0.000 0.281 54 I C -0.164 176.024 176.117 0.118 0.000 1.027 54 I CA 0.075 61.425 61.300 0.083 0.000 1.111 54 I CB 1.394 39.429 38.000 0.059 0.000 1.236 54 I HN 0.831 nan 8.210 nan 0.000 0.452 55 A N 6.245 129.135 122.820 0.116 0.000 2.905 55 A HA 0.674 4.994 4.320 0.000 0.000 0.193 55 A C -0.423 177.195 177.584 0.056 0.000 1.268 55 A CA -0.287 51.843 52.037 0.155 0.000 1.416 55 A CB 0.882 20.029 19.000 0.245 0.000 1.753 55 A HN 0.693 nan 8.150 nan 0.000 0.583 56 K N 0.000 120.380 120.400 -0.034 0.000 0.000 56 K HA 0.000 4.320 4.320 0.000 0.000 0.000 56 K CA 0.000 56.256 56.287 -0.052 0.000 0.000 56 K CB 0.000 32.462 32.500 -0.064 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000