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 2qba_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 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 V N 2.550 122.464 119.914 0.000 0.000 2.925 2 V HA 0.564 4.684 4.120 -0.000 0.000 0.311 2 V C 0.299 176.394 176.094 0.001 0.000 1.104 2 V CA -0.676 61.624 62.300 0.001 0.000 0.954 2 V CB 1.962 33.785 31.823 0.001 0.000 1.022 2 V HN 1.217 nan 8.190 nan 0.000 0.427 3 Q N 2.487 122.288 119.800 0.001 0.000 2.369 3 Q HA 0.040 4.380 4.340 -0.000 0.000 0.295 3 Q C 0.164 176.164 176.000 0.001 0.000 1.075 3 Q CA 0.437 56.241 55.803 0.002 0.000 0.941 3 Q CB 0.911 29.650 28.738 0.002 0.000 1.260 3 Q HN 0.779 nan 8.270 nan 0.000 0.417 4 Q N 1.322 121.123 119.800 0.001 0.000 2.352 4 Q HA 0.150 4.490 4.340 -0.000 0.000 0.212 4 Q C -0.582 175.419 176.000 0.001 0.000 0.888 4 Q CA 0.155 55.959 55.803 0.001 0.000 0.934 4 Q CB 0.658 29.397 28.738 0.001 0.000 1.093 4 Q HN 0.753 nan 8.270 nan 0.000 0.523 5 N N 0.252 118.953 118.700 0.002 0.000 2.369 5 N HA 0.104 4.843 4.740 -0.000 0.000 0.287 5 N C -1.668 173.844 175.510 0.002 0.000 1.067 5 N CA -0.465 52.586 53.050 0.002 0.000 0.888 5 N CB 1.579 40.067 38.487 0.002 0.000 1.616 5 N HN -0.115 nan 8.380 nan 0.000 0.482 6 K N 3.260 123.661 120.400 0.002 0.000 2.366 6 K HA 0.102 4.422 4.320 -0.000 0.000 0.279 6 K C -2.222 174.380 176.600 0.003 0.000 1.098 6 K CA -0.778 55.511 56.287 0.002 0.000 1.087 6 K CB 0.096 32.597 32.500 0.002 0.000 0.901 6 K HN 0.273 nan 8.250 nan 0.000 0.463 7 P HA -0.077 nan 4.420 nan 0.000 0.261 7 P C -0.406 176.896 177.300 0.004 0.000 1.183 7 P CA 0.095 63.197 63.100 0.004 0.000 0.761 7 P CB 0.785 32.487 31.700 0.005 0.000 0.785 8 T N 2.363 116.919 114.554 0.004 0.000 2.903 8 T HA -0.001 4.349 4.350 -0.000 0.000 0.314 8 T C 1.718 176.420 174.700 0.003 0.000 1.078 8 T CA -0.354 61.748 62.100 0.003 0.000 1.114 8 T CB 0.365 69.234 68.868 0.003 0.000 0.987 8 T HN 0.454 nan 8.240 nan 0.000 0.548 9 R N 2.327 122.828 120.500 0.003 0.000 2.193 9 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 9 R C 2.405 178.706 176.300 0.002 0.000 1.110 9 R CA 1.714 57.816 56.100 0.002 0.000 0.988 9 R CB -0.721 29.580 30.300 0.002 0.000 0.871 9 R HN 0.530 nan 8.270 nan 0.000 0.458 10 S N 1.296 116.997 115.700 0.002 0.000 2.345 10 S HA -0.171 4.300 4.470 -0.000 0.000 0.220 10 S C 1.952 176.554 174.600 0.004 0.000 1.031 10 S CA 1.447 59.648 58.200 0.002 0.000 0.996 10 S CB -0.118 63.083 63.200 0.001 0.000 0.882 10 S HN 0.379 nan 8.310 nan 0.000 0.445 11 K N 1.694 122.097 120.400 0.005 0.000 2.063 11 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 11 K C 2.327 178.933 176.600 0.010 0.000 1.048 11 K CA 1.659 57.951 56.287 0.008 0.000 0.928 11 K CB -0.609 31.896 32.500 0.008 0.000 0.713 11 K HN 0.445 nan 8.250 nan 0.000 0.442 12 R N -0.521 119.984 120.500 0.008 0.000 2.112 12 R HA -0.153 4.187 4.340 -0.000 0.000 0.242 12 R C 2.204 178.511 176.300 0.010 0.000 1.137 12 R CA 2.159 58.264 56.100 0.009 0.000 0.944 12 R CB -0.988 29.316 30.300 0.007 0.000 0.857 12 R HN 0.390 nan 8.270 nan 0.000 0.435 13 G N 0.733 109.537 108.800 0.006 0.000 2.421 13 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 13 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 13 G C 1.537 176.439 174.900 0.003 0.000 1.171 13 G CA 1.029 46.131 45.100 0.002 0.000 0.775 13 G HN 0.280 nan 8.290 nan 0.000 0.543 14 M N -0.130 119.473 119.600 0.005 0.000 2.143 14 M HA -0.132 4.348 4.480 -0.000 0.000 0.258 14 M C 2.581 178.902 176.300 0.034 0.000 1.071 14 M CA 1.610 56.916 55.300 0.010 0.000 1.088 14 M CB -0.369 32.240 32.600 0.015 0.000 1.360 14 M HN 0.214 nan 8.290 nan 0.000 0.404 15 R N 0.441 120.966 120.500 0.041 0.000 2.115 15 R HA -0.049 4.291 4.340 -0.000 0.000 0.226 15 R C 1.818 178.161 176.300 0.072 0.000 1.100 15 R CA 1.031 57.169 56.100 0.064 0.000 0.980 15 R CB 0.078 30.403 30.300 0.041 0.000 0.875 15 R HN 0.288 nan 8.270 nan 0.000 0.445 16 R N 0.217 120.740 120.500 0.039 0.000 2.313 16 R HA 0.005 4.345 4.340 -0.000 0.000 0.199 16 R C 2.050 178.357 176.300 0.012 0.000 0.958 16 R CA 0.643 56.761 56.100 0.030 0.000 1.047 16 R CB 0.232 30.541 30.300 0.015 0.000 0.955 16 R HN 0.301 nan 8.270 nan 0.000 0.481 17 S N 0.333 116.025 115.700 -0.013 0.000 2.351 17 S HA -0.222 4.248 4.470 -0.000 0.000 0.220 17 S C 1.673 176.181 174.600 -0.152 0.000 1.035 17 S CA 1.023 59.152 58.200 -0.118 0.000 1.031 17 S CB -0.509 62.558 63.200 -0.223 0.000 0.928 17 S HN 0.426 nan 8.310 nan 0.000 0.433 18 H N 1.527 120.597 119.070 -0.000 0.000 2.491 18 H HA 0.102 4.658 4.556 0.000 0.000 0.290 18 H C -0.002 175.326 175.328 -0.000 0.000 1.050 18 H CA 1.104 57.152 56.048 -0.000 0.000 1.309 18 H CB -0.519 29.243 29.762 -0.000 0.000 1.392 18 H HN 0.439 nan 8.280 nan 0.000 0.554 19 D N 1.506 121.968 120.400 0.103 0.000 2.662 19 D HA 0.302 4.942 4.640 -0.000 0.000 0.228 19 D C 0.139 176.457 176.300 0.030 0.000 1.093 19 D CA 0.118 54.154 54.000 0.058 0.000 1.075 19 D CB -0.221 40.606 40.800 0.044 0.000 1.122 19 D HN 0.337 nan 8.370 nan 0.000 0.475 20 A N 0.660 123.498 122.820 0.029 0.000 2.437 20 A HA 0.757 5.077 4.320 -0.000 0.000 0.292 20 A C -0.607 176.987 177.584 0.016 0.000 1.173 20 A CA -0.679 51.366 52.037 0.013 0.000 0.785 20 A CB 1.204 20.204 19.000 0.001 0.000 1.351 20 A HN 0.295 nan 8.150 nan 0.000 0.431 21 L N -0.018 121.212 121.223 0.010 0.000 2.352 21 L HA 0.625 4.965 4.340 -0.000 0.000 0.269 21 L C 0.575 177.451 176.870 0.010 0.000 1.034 21 L CA -0.463 54.383 54.840 0.011 0.000 0.806 21 L CB 2.055 44.119 42.059 0.008 0.000 1.244 21 L HN 0.797 nan 8.230 nan 0.000 0.447 22 T N 0.422 114.982 114.554 0.011 0.000 2.925 22 T HA 0.647 4.997 4.350 -0.000 0.000 0.285 22 T C 0.407 175.113 174.700 0.010 0.000 1.021 22 T CA -0.040 62.066 62.100 0.010 0.000 1.042 22 T CB 1.575 70.450 68.868 0.012 0.000 1.037 22 T HN 0.681 nan 8.240 nan 0.000 0.481 23 A N 2.276 125.102 122.820 0.010 0.000 3.447 23 A HA 0.363 4.683 4.320 -0.000 0.000 0.142 23 A C 1.375 178.967 177.584 0.013 0.000 1.271 23 A CA 1.474 53.518 52.037 0.011 0.000 1.067 23 A CB -0.840 18.166 19.000 0.010 0.000 1.324 23 A HN 1.505 nan 8.150 nan 0.000 0.654 24 V N -5.343 114.580 119.914 0.015 0.000 3.509 24 V HA 0.263 4.383 4.120 -0.000 0.000 0.286 24 V C 0.700 176.806 176.094 0.020 0.000 1.618 24 V CA 1.177 63.488 62.300 0.018 0.000 1.088 24 V CB -0.936 30.900 31.823 0.021 0.000 0.909 24 V HN 2.023 nan 8.190 nan 0.000 0.429 25 T N -1.450 113.115 114.554 0.017 0.000 4.040 25 T HA -0.290 4.060 4.350 -0.000 0.000 0.341 25 T C 0.351 175.064 174.700 0.023 0.000 0.758 25 T CA 1.730 63.841 62.100 0.018 0.000 1.893 25 T CB -2.876 66.003 68.868 0.017 0.000 1.886 25 T HN 2.782 nan 8.240 nan 0.000 0.833 26 S N -1.023 114.692 115.700 0.024 0.000 3.155 26 S HA 0.030 4.500 4.470 -0.000 0.000 0.857 26 S C 0.237 174.859 174.600 0.037 0.000 1.046 26 S CA 0.357 58.575 58.200 0.030 0.000 1.228 26 S CB -1.163 62.054 63.200 0.029 0.000 0.867 26 S HN 1.895 nan 8.310 nan 0.000 0.250 27 L N 2.961 124.210 121.223 0.043 0.000 2.618 27 L HA 1.006 5.345 4.340 -0.000 0.000 0.156 27 L C 1.137 178.047 176.870 0.066 0.000 1.675 27 L CA 0.538 55.407 54.840 0.049 0.000 3.113 27 L CB -0.736 41.354 42.059 0.051 0.000 3.006 27 L HN 0.942 nan 8.230 nan 0.000 0.867 28 S N -2.359 113.405 115.700 0.107 0.000 2.578 28 S HA 0.649 5.119 4.470 -0.000 0.000 0.272 28 S C -1.722 173.060 174.600 0.303 0.000 1.145 28 S CA -0.451 57.854 58.200 0.175 0.000 0.835 28 S CB 1.427 64.737 63.200 0.184 0.000 1.104 28 S HN 0.580 nan 8.310 nan 0.000 0.458 29 V N 2.211 122.240 119.914 0.192 0.000 2.769 29 V HA 0.618 4.738 4.120 -0.000 0.000 0.312 29 V C -0.483 175.594 176.094 -0.029 0.000 1.058 29 V CA -0.538 61.813 62.300 0.085 0.000 0.952 29 V CB 1.918 33.759 31.823 0.030 0.000 1.019 29 V HN 1.008 nan 8.190 nan 0.000 0.445 30 D N 2.973 123.259 120.400 -0.189 0.000 2.354 30 D HA 0.305 4.945 4.640 -0.000 0.000 0.247 30 D C 0.736 176.975 176.300 -0.103 0.000 1.138 30 D CA 0.032 53.899 54.000 -0.222 0.000 0.958 30 D CB 1.603 42.238 40.800 -0.275 0.000 1.144 30 D HN 0.578 nan 8.370 nan 0.000 0.458 31 K N -0.101 120.257 120.400 -0.070 0.000 2.202 31 K HA 0.037 4.357 4.320 -0.000 0.000 0.201 31 K C 1.785 178.368 176.600 -0.029 0.000 1.051 31 K CA 0.521 56.784 56.287 -0.041 0.000 0.977 31 K CB 0.146 32.627 32.500 -0.032 0.000 0.792 31 K HN 0.325 nan 8.250 nan 0.000 0.469 32 T N 0.912 115.466 114.554 -0.001 0.000 2.995 32 T HA -0.037 4.313 4.350 -0.000 0.000 0.269 32 T C 0.728 175.396 174.700 -0.053 0.000 1.091 32 T CA 0.846 62.971 62.100 0.041 0.000 1.128 32 T CB -0.003 68.992 68.868 0.212 0.000 0.891 32 T HN 0.301 nan 8.240 nan 0.000 0.492 33 S N -0.542 115.068 115.700 -0.151 0.000 2.550 33 S HA 0.563 5.033 4.470 -0.000 0.000 0.270 33 S C 0.177 174.668 174.600 -0.182 0.000 1.145 33 S CA -0.771 57.286 58.200 -0.239 0.000 0.852 33 S CB 1.532 64.416 63.200 -0.527 0.000 1.119 33 S HN 0.124 nan 8.310 nan 0.000 0.465 34 G N 1.094 109.809 108.800 -0.142 0.000 3.180 34 G HA2 0.310 4.270 3.960 -0.000 0.000 0.252 34 G HA3 0.310 4.270 3.960 -0.000 0.000 0.252 34 G C -0.208 174.631 174.900 -0.101 0.000 0.871 34 G CA -0.176 44.865 45.100 -0.097 0.000 1.979 34 G HN 0.550 nan 8.290 nan 0.000 0.624 35 E N 0.564 120.683 120.200 -0.135 0.000 2.146 35 E HA 0.161 4.511 4.350 -0.000 0.000 0.282 35 E C -0.115 176.464 176.600 -0.035 0.000 0.989 35 E CA -0.450 55.885 56.400 -0.109 0.000 0.799 35 E CB 1.752 31.353 29.700 -0.166 0.000 1.088 35 E HN 0.240 nan 8.360 nan 0.000 0.397 36 K N 4.359 124.774 120.400 0.025 0.000 2.150 36 K HA 0.028 4.348 4.320 -0.000 0.000 0.261 36 K C -0.194 176.507 176.600 0.169 0.000 1.127 36 K CA -0.298 56.044 56.287 0.092 0.000 0.989 36 K CB -0.135 32.396 32.500 0.053 0.000 1.475 36 K HN 0.462 nan 8.250 nan 0.000 0.391 37 H N 2.417 121.513 119.070 0.044 0.000 2.651 37 H HA 0.295 4.851 4.556 -0.000 0.000 0.353 37 H C -0.870 174.517 175.328 0.097 0.000 1.178 37 H CA -1.241 54.843 56.048 0.059 0.000 1.224 37 H CB 0.679 30.492 29.762 0.085 0.000 1.702 37 H HN 0.327 nan 8.280 nan 0.000 0.550 38 L N 2.436 123.594 121.223 -0.109 0.000 2.416 38 L HA 0.177 4.517 4.340 -0.000 0.000 0.272 38 L C 0.765 177.528 176.870 -0.178 0.000 1.161 38 L CA -0.467 54.340 54.840 -0.054 0.000 0.845 38 L CB 0.351 42.473 42.059 0.106 0.000 1.119 38 L HN 0.554 nan 8.230 nan 0.000 0.464 39 R N 3.157 123.593 120.500 -0.106 0.000 2.566 39 R HA -0.098 4.242 4.340 -0.000 0.000 0.273 39 R C 0.223 176.516 176.300 -0.012 0.000 0.981 39 R CA 0.498 56.559 56.100 -0.065 0.000 1.091 39 R CB -0.158 30.196 30.300 0.090 0.000 0.924 39 R HN 0.763 nan 8.270 nan 0.000 0.411 40 H N -1.316 117.747 119.070 -0.011 0.000 3.237 40 H HA -0.201 4.355 4.556 -0.000 0.000 0.231 40 H C -0.646 174.505 175.328 -0.295 0.000 1.148 40 H CA 1.895 57.943 56.048 -0.000 0.000 1.155 40 H CB -1.737 27.915 29.762 -0.184 0.000 1.210 40 H HN 0.905 nan 8.280 nan 0.000 0.317 41 H N -2.476 116.413 119.070 -0.303 0.000 3.151 41 H HA 0.356 4.912 4.556 -0.000 0.000 0.333 41 H C -0.382 174.815 175.328 -0.220 0.000 1.093 41 H CA -1.310 54.462 56.048 -0.460 0.000 1.342 41 H CB 0.898 30.527 29.762 -0.222 0.000 1.983 41 H HN -0.037 nan 8.280 nan 0.000 0.503 42 I N 2.501 122.990 120.570 -0.134 0.000 3.038 42 I HA -0.251 3.919 4.170 -0.000 0.000 0.253 42 I C 1.493 177.709 176.117 0.166 0.000 0.952 42 I CA 1.500 62.828 61.300 0.045 0.000 2.402 42 I CB -0.814 37.179 38.000 -0.012 0.000 0.846 42 I HN 0.985 nan 8.210 nan 0.000 0.376 43 T N 2.460 117.151 114.554 0.229 0.000 2.833 43 T HA 0.585 4.935 4.350 -0.000 0.000 0.292 43 T C 1.150 175.919 174.700 0.114 0.000 1.031 43 T CA -0.076 62.142 62.100 0.196 0.000 0.937 43 T CB 0.987 69.921 68.868 0.109 0.000 1.256 43 T HN 0.709 nan 8.240 nan 0.000 0.551 44 A N -0.192 122.675 122.820 0.078 0.000 2.209 44 A HA 0.142 4.462 4.320 -0.000 0.000 0.212 44 A C 0.940 178.562 177.584 0.062 0.000 1.158 44 A CA 1.110 53.176 52.037 0.048 0.000 0.742 44 A CB -0.852 18.162 19.000 0.023 0.000 0.790 44 A HN 0.899 nan 8.150 nan 0.000 0.472 45 D N -3.280 117.190 120.400 0.118 0.000 2.539 45 D HA 0.379 5.019 4.640 -0.000 0.000 0.232 45 D C 0.817 177.275 176.300 0.264 0.000 1.256 45 D CA 0.615 54.720 54.000 0.175 0.000 0.810 45 D CB 0.488 41.387 40.800 0.165 0.000 1.090 45 D HN 0.410 nan 8.370 nan 0.000 0.519 46 G N -0.122 108.818 108.800 0.233 0.000 2.154 46 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.186 46 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.186 46 G C -0.493 174.466 174.900 0.098 0.000 1.000 46 G CA -0.634 44.542 45.100 0.127 0.000 0.664 46 G HN 0.203 nan 8.290 nan 0.000 0.513 47 Y N -0.629 119.699 120.300 0.048 0.000 2.453 47 Y HA 0.755 5.305 4.550 0.000 0.000 0.326 47 Y C 0.826 176.820 175.900 0.157 0.000 1.186 47 Y CA -0.584 57.554 58.100 0.064 0.000 1.200 47 Y CB 1.171 39.631 38.460 0.002 0.000 1.247 47 Y HN 0.209 nan 8.280 nan 0.000 0.482 48 Y N -0.061 120.318 120.300 0.131 0.000 2.284 48 Y HA 0.358 4.908 4.550 -0.000 0.000 0.134 48 Y C 0.215 176.158 175.900 0.073 0.000 2.010 48 Y CA -0.926 57.248 58.100 0.124 0.000 1.502 48 Y CB 0.722 39.251 38.460 0.116 0.000 1.305 48 Y HN 0.297 nan 8.280 nan 0.000 0.280 49 R N 2.426 122.655 120.500 -0.452 0.000 4.980 49 R HA 0.254 4.594 4.340 -0.000 0.000 0.190 49 R C 0.097 176.303 176.300 -0.157 0.000 2.095 49 R CA 0.680 56.513 56.100 -0.445 0.000 1.717 49 R CB -0.600 29.319 30.300 -0.636 0.000 1.337 49 R HN 0.719 nan 8.270 nan 0.000 0.820 50 G N 1.203 109.984 108.800 -0.032 0.000 2.508 50 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 50 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 50 G C -0.630 174.301 174.900 0.053 0.000 1.287 50 G CA -0.574 44.545 45.100 0.031 0.000 0.916 50 G HN 0.503 nan 8.290 nan 0.000 0.574 51 R N -0.737 119.773 120.500 0.016 0.000 3.465 51 R HA -0.215 4.125 4.340 -0.000 0.000 0.615 51 R C 0.121 176.276 176.300 -0.242 0.000 0.241 51 R CA 1.533 57.596 56.100 -0.062 0.000 1.893 51 R CB -1.220 29.050 30.300 -0.050 0.000 0.874 51 R HN 1.655 nan 8.270 nan 0.000 0.619 52 K N 0.328 120.527 120.400 -0.335 0.000 2.651 52 K HA 0.334 4.654 4.320 -0.000 0.000 0.259 52 K C -0.884 175.543 176.600 -0.288 0.000 1.017 52 K CA -0.383 55.537 56.287 -0.612 0.000 0.897 52 K CB 1.399 33.303 32.500 -0.994 0.000 1.262 52 K HN 0.486 nan 8.250 nan 0.000 0.460 53 V N 1.495 121.302 119.914 -0.179 0.000 2.966 53 V HA 0.641 4.761 4.120 -0.000 0.000 0.317 53 V C 0.378 176.434 176.094 -0.064 0.000 1.070 53 V CA -1.100 61.151 62.300 -0.081 0.000 1.008 53 V CB 0.880 32.693 31.823 -0.017 0.000 1.070 53 V HN 0.887 nan 8.190 nan 0.000 0.457 54 I N -0.547 120.001 120.570 -0.037 0.000 8.603 54 I HA -0.095 4.075 4.170 -0.000 0.000 0.126 54 I C 0.581 176.683 176.117 -0.024 0.000 1.853 54 I CA 0.551 61.838 61.300 -0.022 0.000 2.050 54 I CB -0.872 37.123 38.000 -0.009 0.000 3.850 54 I HN 1.253 nan 8.210 nan 0.000 0.173 55 A N 5.439 128.249 122.820 -0.017 0.000 2.565 55 A HA 0.386 4.706 4.320 -0.000 0.000 0.237 55 A C 0.819 178.404 177.584 0.001 0.000 1.053 55 A CA 0.700 52.730 52.037 -0.012 0.000 0.755 55 A CB 0.189 19.185 19.000 -0.007 0.000 0.980 55 A HN 1.160 nan 8.150 nan 0.000 0.506 56 K N 0.000 120.406 120.400 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 56.304 56.287 0.028 0.000 0.000 56 K CB 0.000 32.513 32.500 0.022 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000