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 2qbc_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 2.691 122.606 119.914 0.000 0.000 2.925 2 V HA 0.569 4.689 4.120 -0.000 0.000 0.311 2 V C 0.331 176.426 176.094 0.001 0.000 1.104 2 V CA -0.695 61.605 62.300 0.001 0.000 0.954 2 V CB 1.969 33.793 31.823 0.001 0.000 1.022 2 V HN 1.201 nan 8.190 nan 0.000 0.427 3 Q N 2.507 122.308 119.800 0.001 0.000 2.369 3 Q HA 0.039 4.379 4.340 -0.000 0.000 0.295 3 Q C 0.174 176.175 176.000 0.001 0.000 1.075 3 Q CA 0.432 56.236 55.803 0.002 0.000 0.941 3 Q CB 0.917 29.656 28.738 0.002 0.000 1.260 3 Q HN 0.783 nan 8.270 nan 0.000 0.417 4 Q N 1.404 121.205 119.800 0.001 0.000 2.352 4 Q HA 0.144 4.484 4.340 -0.000 0.000 0.212 4 Q C -0.559 175.442 176.000 0.001 0.000 0.888 4 Q CA 0.165 55.969 55.803 0.001 0.000 0.934 4 Q CB 0.657 29.396 28.738 0.001 0.000 1.093 4 Q HN 0.756 nan 8.270 nan 0.000 0.523 5 N N 0.292 118.993 118.700 0.002 0.000 2.369 5 N HA 0.107 4.847 4.740 -0.000 0.000 0.287 5 N C -1.657 173.855 175.510 0.002 0.000 1.067 5 N CA -0.454 52.597 53.050 0.002 0.000 0.888 5 N CB 1.565 40.053 38.487 0.002 0.000 1.616 5 N HN -0.112 nan 8.380 nan 0.000 0.482 6 K N 3.323 123.724 120.400 0.002 0.000 2.366 6 K HA 0.098 4.418 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 -0.771 55.517 56.287 0.002 0.000 1.087 6 K CB 0.102 32.603 32.500 0.002 0.000 0.901 6 K HN 0.274 nan 8.250 nan 0.000 0.463 7 P HA -0.077 nan 4.420 nan 0.000 0.261 7 P C -0.396 176.906 177.300 0.004 0.000 1.183 7 P CA 0.093 63.195 63.100 0.004 0.000 0.761 7 P CB 0.793 32.495 31.700 0.005 0.000 0.785 8 T N 2.329 116.885 114.554 0.003 0.000 2.903 8 T HA 0.002 4.352 4.350 -0.000 0.000 0.314 8 T C 1.711 176.413 174.700 0.003 0.000 1.078 8 T CA -0.362 61.739 62.100 0.003 0.000 1.114 8 T CB 0.374 69.244 68.868 0.003 0.000 0.987 8 T HN 0.453 nan 8.240 nan 0.000 0.548 9 R N 2.243 122.744 120.500 0.002 0.000 2.193 9 R HA -0.036 4.304 4.340 -0.000 0.000 0.229 9 R C 2.408 178.709 176.300 0.002 0.000 1.110 9 R CA 1.669 57.770 56.100 0.002 0.000 0.988 9 R CB -0.707 29.594 30.300 0.001 0.000 0.871 9 R HN 0.526 nan 8.270 nan 0.000 0.458 10 S N 1.323 117.024 115.700 0.002 0.000 2.345 10 S HA -0.170 4.300 4.470 -0.000 0.000 0.220 10 S C 1.947 176.549 174.600 0.003 0.000 1.031 10 S CA 1.433 59.634 58.200 0.001 0.000 0.996 10 S CB -0.121 63.080 63.200 0.001 0.000 0.882 10 S HN 0.369 nan 8.310 nan 0.000 0.445 11 K N 1.707 122.110 120.400 0.005 0.000 2.074 11 K HA -0.083 4.237 4.320 -0.000 0.000 0.209 11 K C 2.325 178.931 176.600 0.010 0.000 1.048 11 K CA 1.731 58.023 56.287 0.008 0.000 0.926 11 K CB -0.632 31.872 32.500 0.008 0.000 0.713 11 K HN 0.448 nan 8.250 nan 0.000 0.444 12 R N -0.543 119.962 120.500 0.008 0.000 2.112 12 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 12 R C 2.214 178.520 176.300 0.010 0.000 1.137 12 R CA 2.194 58.299 56.100 0.009 0.000 0.944 12 R CB -1.018 29.286 30.300 0.006 0.000 0.857 12 R HN 0.393 nan 8.270 nan 0.000 0.435 13 G N 0.711 109.514 108.800 0.005 0.000 2.421 13 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 13 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 13 G C 1.538 176.439 174.900 0.001 0.000 1.171 13 G CA 1.048 46.149 45.100 0.001 0.000 0.775 13 G HN 0.285 nan 8.290 nan 0.000 0.543 14 M N -0.146 119.456 119.600 0.004 0.000 2.143 14 M HA -0.128 4.352 4.480 -0.000 0.000 0.258 14 M C 2.584 178.903 176.300 0.032 0.000 1.071 14 M CA 1.607 56.912 55.300 0.008 0.000 1.088 14 M CB -0.366 32.242 32.600 0.014 0.000 1.360 14 M HN 0.214 nan 8.290 nan 0.000 0.404 15 R N 0.423 120.947 120.500 0.039 0.000 2.115 15 R HA -0.049 4.291 4.340 -0.000 0.000 0.226 15 R C 1.835 178.177 176.300 0.071 0.000 1.100 15 R CA 1.029 57.167 56.100 0.064 0.000 0.980 15 R CB 0.079 30.403 30.300 0.041 0.000 0.875 15 R HN 0.285 nan 8.270 nan 0.000 0.445 16 R N 0.212 120.734 120.500 0.038 0.000 2.313 16 R HA 0.004 4.344 4.340 -0.000 0.000 0.199 16 R C 2.063 178.369 176.300 0.009 0.000 0.958 16 R CA 0.656 56.773 56.100 0.029 0.000 1.047 16 R CB 0.227 30.535 30.300 0.014 0.000 0.955 16 R HN 0.302 nan 8.270 nan 0.000 0.481 17 S N 0.359 116.048 115.700 -0.018 0.000 2.351 17 S HA -0.227 4.243 4.470 -0.000 0.000 0.220 17 S C 1.676 176.183 174.600 -0.155 0.000 1.035 17 S CA 1.052 59.178 58.200 -0.124 0.000 1.031 17 S CB -0.539 62.521 63.200 -0.234 0.000 0.928 17 S HN 0.424 nan 8.310 nan 0.000 0.433 18 H N 1.559 120.629 119.070 0.000 0.000 2.491 18 H HA 0.095 4.651 4.556 -0.000 0.000 0.290 18 H C 0.008 175.336 175.328 -0.000 0.000 1.050 18 H CA 1.127 57.175 56.048 -0.000 0.000 1.309 18 H CB -0.553 29.209 29.762 -0.000 0.000 1.392 18 H HN 0.440 nan 8.280 nan 0.000 0.554 19 D N 1.497 121.958 120.400 0.103 0.000 2.662 19 D HA 0.301 4.941 4.640 -0.000 0.000 0.228 19 D C 0.139 176.458 176.300 0.030 0.000 1.093 19 D CA 0.124 54.159 54.000 0.058 0.000 1.075 19 D CB -0.229 40.598 40.800 0.044 0.000 1.122 19 D HN 0.340 nan 8.370 nan 0.000 0.475 20 A N 0.675 123.513 122.820 0.029 0.000 2.486 20 A HA 0.758 5.078 4.320 -0.000 0.000 0.289 20 A C -0.614 176.980 177.584 0.017 0.000 1.176 20 A CA -0.679 51.366 52.037 0.014 0.000 0.757 20 A CB 1.196 20.197 19.000 0.002 0.000 1.337 20 A HN 0.295 nan 8.150 nan 0.000 0.423 21 L N -0.055 121.174 121.223 0.011 0.000 2.352 21 L HA 0.634 4.974 4.340 -0.000 0.000 0.269 21 L C 0.554 177.431 176.870 0.010 0.000 1.034 21 L CA -0.464 54.382 54.840 0.011 0.000 0.806 21 L CB 2.064 44.128 42.059 0.009 0.000 1.244 21 L HN 0.793 nan 8.230 nan 0.000 0.447 22 T N 0.404 114.965 114.554 0.011 0.000 2.918 22 T HA 0.650 5.000 4.350 -0.000 0.000 0.286 22 T C 0.392 175.099 174.700 0.011 0.000 1.026 22 T CA -0.050 62.057 62.100 0.011 0.000 1.031 22 T CB 1.570 70.446 68.868 0.012 0.000 1.046 22 T HN 0.681 nan 8.240 nan 0.000 0.479 23 A N 2.335 125.161 122.820 0.010 0.000 3.447 23 A HA 0.355 4.675 4.320 -0.000 0.000 0.142 23 A C 1.383 178.975 177.584 0.014 0.000 1.271 23 A CA 1.475 53.519 52.037 0.011 0.000 1.067 23 A CB -0.844 18.163 19.000 0.011 0.000 1.324 23 A HN 1.499 nan 8.150 nan 0.000 0.654 24 V N -5.324 114.600 119.914 0.016 0.000 3.509 24 V HA 0.265 4.385 4.120 -0.000 0.000 0.286 24 V C 0.706 176.813 176.094 0.021 0.000 1.618 24 V CA 1.171 63.483 62.300 0.019 0.000 1.088 24 V CB -0.929 30.908 31.823 0.023 0.000 0.909 24 V HN 2.025 nan 8.190 nan 0.000 0.429 25 T N -1.433 113.132 114.554 0.018 0.000 4.040 25 T HA -0.287 4.063 4.350 -0.000 0.000 0.341 25 T C 0.343 175.058 174.700 0.024 0.000 0.758 25 T CA 1.703 63.814 62.100 0.019 0.000 1.893 25 T CB -2.885 65.993 68.868 0.018 0.000 1.886 25 T HN 2.781 nan 8.240 nan 0.000 0.833 26 S N -1.005 114.710 115.700 0.026 0.000 3.217 26 S HA 0.031 4.501 4.470 -0.000 0.000 0.857 26 S C 0.240 174.864 174.600 0.039 0.000 1.078 26 S CA 0.368 58.587 58.200 0.031 0.000 1.169 26 S CB -1.174 62.044 63.200 0.030 0.000 0.822 26 S HN 1.917 nan 8.310 nan 0.000 0.256 27 L N 2.978 124.229 121.223 0.047 0.000 2.618 27 L HA 1.005 5.345 4.340 -0.000 0.000 0.156 27 L C 1.139 178.054 176.870 0.075 0.000 1.675 27 L CA 0.544 55.417 54.840 0.056 0.000 3.113 27 L CB -0.750 41.344 42.059 0.060 0.000 3.006 27 L HN 0.952 nan 8.230 nan 0.000 0.867 28 S N -2.367 113.405 115.700 0.121 0.000 2.578 28 S HA 0.650 5.120 4.470 -0.000 0.000 0.272 28 S C -1.712 173.070 174.600 0.303 0.000 1.145 28 S CA -0.452 57.860 58.200 0.187 0.000 0.835 28 S CB 1.433 64.755 63.200 0.203 0.000 1.104 28 S HN 0.587 nan 8.310 nan 0.000 0.458 29 V N 2.233 122.255 119.914 0.179 0.000 2.769 29 V HA 0.616 4.736 4.120 -0.000 0.000 0.312 29 V C -0.461 175.600 176.094 -0.054 0.000 1.058 29 V CA -0.538 61.801 62.300 0.065 0.000 0.952 29 V CB 1.916 33.752 31.823 0.021 0.000 1.019 29 V HN 1.011 nan 8.190 nan 0.000 0.445 30 D N 3.009 123.284 120.400 -0.209 0.000 2.354 30 D HA 0.301 4.941 4.640 -0.000 0.000 0.247 30 D C 0.735 176.971 176.300 -0.107 0.000 1.138 30 D CA 0.049 53.910 54.000 -0.232 0.000 0.958 30 D CB 1.578 42.213 40.800 -0.276 0.000 1.144 30 D HN 0.576 nan 8.370 nan 0.000 0.458 31 K N -0.150 120.207 120.400 -0.071 0.000 2.202 31 K HA 0.041 4.361 4.320 -0.000 0.000 0.201 31 K C 1.785 178.369 176.600 -0.027 0.000 1.051 31 K CA 0.504 56.766 56.287 -0.041 0.000 0.977 31 K CB 0.160 32.641 32.500 -0.032 0.000 0.792 31 K HN 0.324 nan 8.250 nan 0.000 0.469 32 T N 0.892 115.447 114.554 0.003 0.000 2.995 32 T HA -0.036 4.314 4.350 -0.000 0.000 0.269 32 T C 0.725 175.398 174.700 -0.044 0.000 1.091 32 T CA 0.846 62.975 62.100 0.047 0.000 1.128 32 T CB 0.003 69.002 68.868 0.219 0.000 0.891 32 T HN 0.301 nan 8.240 nan 0.000 0.492 33 S N -0.534 115.080 115.700 -0.144 0.000 2.550 33 S HA 0.563 5.033 4.470 -0.000 0.000 0.270 33 S C 0.181 174.673 174.600 -0.180 0.000 1.145 33 S CA -0.760 57.300 58.200 -0.233 0.000 0.852 33 S CB 1.530 64.421 63.200 -0.517 0.000 1.119 33 S HN 0.123 nan 8.310 nan 0.000 0.465 34 G N 1.126 109.842 108.800 -0.141 0.000 3.180 34 G HA2 0.307 4.267 3.960 -0.000 0.000 0.252 34 G HA3 0.307 4.267 3.960 -0.000 0.000 0.252 34 G C -0.197 174.641 174.900 -0.103 0.000 0.871 34 G CA -0.172 44.869 45.100 -0.098 0.000 1.979 34 G HN 0.554 nan 8.290 nan 0.000 0.624 35 E N 0.541 120.658 120.200 -0.139 0.000 2.174 35 E HA 0.166 4.516 4.350 -0.000 0.000 0.282 35 E C -0.123 176.451 176.600 -0.045 0.000 0.992 35 E CA -0.450 55.882 56.400 -0.114 0.000 0.803 35 E CB 1.767 31.365 29.700 -0.170 0.000 1.090 35 E HN 0.234 nan 8.360 nan 0.000 0.396 36 K N 4.275 124.687 120.400 0.019 0.000 2.150 36 K HA 0.032 4.352 4.320 -0.000 0.000 0.261 36 K C -0.246 176.453 176.600 0.166 0.000 1.127 36 K CA -0.310 56.029 56.287 0.086 0.000 0.989 36 K CB -0.129 32.402 32.500 0.051 0.000 1.475 36 K HN 0.459 nan 8.250 nan 0.000 0.391 37 H N 2.473 121.570 119.070 0.045 0.000 2.670 37 H HA 0.293 4.849 4.556 -0.000 0.000 0.361 37 H C -0.854 174.535 175.328 0.102 0.000 1.169 37 H CA -1.238 54.847 56.048 0.062 0.000 1.198 37 H CB 0.680 30.494 29.762 0.087 0.000 1.700 37 H HN 0.331 nan 8.280 nan 0.000 0.542 38 L N 2.494 123.663 121.223 -0.091 0.000 2.416 38 L HA 0.165 4.505 4.340 -0.000 0.000 0.272 38 L C 0.788 177.551 176.870 -0.177 0.000 1.161 38 L CA -0.431 54.387 54.840 -0.037 0.000 0.845 38 L CB 0.346 42.489 42.059 0.140 0.000 1.119 38 L HN 0.555 nan 8.230 nan 0.000 0.464 39 R N 3.139 123.580 120.500 -0.099 0.000 2.537 39 R HA -0.087 4.253 4.340 -0.000 0.000 0.281 39 R C 0.180 176.464 176.300 -0.027 0.000 0.988 39 R CA 0.465 56.527 56.100 -0.064 0.000 1.077 39 R CB -0.164 30.191 30.300 0.091 0.000 0.932 39 R HN 0.755 nan 8.270 nan 0.000 0.409 40 H N -1.172 117.884 119.070 -0.023 0.000 3.109 40 H HA -0.198 4.358 4.556 -0.000 0.000 0.245 40 H C -0.671 174.488 175.328 -0.283 0.000 1.187 40 H CA 1.842 57.892 56.048 0.003 0.000 1.136 40 H CB -1.769 27.888 29.762 -0.176 0.000 1.243 40 H HN 0.910 nan 8.280 nan 0.000 0.328 41 H N -2.489 116.395 119.070 -0.310 0.000 3.153 41 H HA 0.345 4.901 4.556 -0.000 0.000 0.323 41 H C -0.397 174.788 175.328 -0.239 0.000 1.096 41 H CA -1.272 54.492 56.048 -0.473 0.000 1.385 41 H CB 0.814 30.439 29.762 -0.229 0.000 2.027 41 H HN -0.027 nan 8.280 nan 0.000 0.499 42 I N 2.487 122.967 120.570 -0.150 0.000 3.038 42 I HA -0.252 3.918 4.170 -0.000 0.000 0.253 42 I C 1.488 177.702 176.117 0.162 0.000 0.952 42 I CA 1.562 62.885 61.300 0.039 0.000 2.402 42 I CB -0.825 37.164 38.000 -0.018 0.000 0.846 42 I HN 0.982 nan 8.210 nan 0.000 0.376 43 T N 2.443 117.138 114.554 0.235 0.000 2.833 43 T HA 0.588 4.938 4.350 -0.000 0.000 0.292 43 T C 1.149 175.918 174.700 0.115 0.000 1.031 43 T CA -0.077 62.145 62.100 0.202 0.000 0.937 43 T CB 1.034 69.973 68.868 0.119 0.000 1.256 43 T HN 0.713 nan 8.240 nan 0.000 0.551 44 A N -0.197 122.669 122.820 0.077 0.000 2.239 44 A HA 0.142 4.462 4.320 -0.000 0.000 0.209 44 A C 0.942 178.562 177.584 0.061 0.000 1.171 44 A CA 1.116 53.181 52.037 0.046 0.000 0.768 44 A CB -0.863 18.150 19.000 0.022 0.000 0.790 44 A HN 0.901 nan 8.150 nan 0.000 0.478 45 D N -3.310 117.159 120.400 0.115 0.000 2.525 45 D HA 0.377 5.017 4.640 -0.000 0.000 0.231 45 D C 0.828 177.289 176.300 0.268 0.000 1.216 45 D CA 0.621 54.724 54.000 0.173 0.000 0.813 45 D CB 0.496 41.391 40.800 0.158 0.000 1.108 45 D HN 0.410 nan 8.370 nan 0.000 0.524 46 G N -0.133 108.811 108.800 0.240 0.000 2.154 46 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.186 46 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.186 46 G C -0.486 174.482 174.900 0.114 0.000 1.000 46 G CA -0.635 44.547 45.100 0.137 0.000 0.664 46 G HN 0.198 nan 8.290 nan 0.000 0.513 47 Y N -0.622 119.710 120.300 0.053 0.000 2.403 47 Y HA 0.757 5.307 4.550 -0.000 0.000 0.323 47 Y C 0.839 176.840 175.900 0.169 0.000 1.226 47 Y CA -0.597 57.545 58.100 0.071 0.000 1.235 47 Y CB 1.134 39.599 38.460 0.008 0.000 1.248 47 Y HN 0.208 nan 8.280 nan 0.000 0.489 48 Y N -0.099 120.286 120.300 0.142 0.000 2.284 48 Y HA 0.356 4.906 4.550 -0.000 0.000 0.134 48 Y C 0.214 176.163 175.900 0.082 0.000 2.010 48 Y CA -0.926 57.256 58.100 0.137 0.000 1.502 48 Y CB 0.723 39.255 38.460 0.120 0.000 1.305 48 Y HN 0.297 nan 8.280 nan 0.000 0.280 49 R N 2.413 122.656 120.500 -0.428 0.000 4.902 49 R HA 0.258 4.598 4.340 -0.000 0.000 0.201 49 R C 0.089 176.299 176.300 -0.150 0.000 2.020 49 R CA 0.674 56.516 56.100 -0.430 0.000 1.674 49 R CB -0.582 29.345 30.300 -0.621 0.000 1.349 49 R HN 0.717 nan 8.270 nan 0.000 0.813 50 G N 1.188 109.972 108.800 -0.026 0.000 2.508 50 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 50 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 50 G C -0.639 174.293 174.900 0.053 0.000 1.287 50 G CA -0.587 44.532 45.100 0.033 0.000 0.916 50 G HN 0.497 nan 8.290 nan 0.000 0.574 51 R N -0.719 119.789 120.500 0.014 0.000 3.465 51 R HA -0.215 4.125 4.340 -0.000 0.000 0.615 51 R C 0.128 176.280 176.300 -0.248 0.000 0.241 51 R CA 1.545 57.606 56.100 -0.065 0.000 1.893 51 R CB -1.233 29.036 30.300 -0.051 0.000 0.874 51 R HN 1.677 nan 8.270 nan 0.000 0.619 52 K N 0.309 120.506 120.400 -0.338 0.000 2.651 52 K HA 0.330 4.650 4.320 -0.000 0.000 0.259 52 K C -0.847 175.582 176.600 -0.286 0.000 1.017 52 K CA -0.375 55.545 56.287 -0.612 0.000 0.897 52 K CB 1.377 33.268 32.500 -1.014 0.000 1.262 52 K HN 0.487 nan 8.250 nan 0.000 0.460 53 V N 1.489 121.299 119.914 -0.173 0.000 3.096 53 V HA 0.634 4.754 4.120 -0.000 0.000 0.319 53 V C 0.421 176.479 176.094 -0.062 0.000 1.082 53 V CA -1.093 61.161 62.300 -0.078 0.000 1.022 53 V CB 0.826 32.640 31.823 -0.016 0.000 1.103 53 V HN 0.886 nan 8.190 nan 0.000 0.455 54 I N -0.591 119.958 120.570 -0.035 0.000 8.654 54 I HA -0.100 4.070 4.170 -0.000 0.000 0.126 54 I C 0.588 176.691 176.117 -0.023 0.000 1.837 54 I CA 0.574 61.862 61.300 -0.020 0.000 2.076 54 I CB -0.860 37.136 38.000 -0.008 0.000 3.830 54 I HN 1.244 nan 8.210 nan 0.000 0.181 55 A N 5.445 128.256 122.820 -0.016 0.000 2.565 55 A HA 0.395 4.715 4.320 -0.000 0.000 0.237 55 A C 0.802 178.387 177.584 0.002 0.000 1.053 55 A CA 0.657 52.688 52.037 -0.010 0.000 0.755 55 A CB 0.204 19.200 19.000 -0.006 0.000 0.980 55 A HN 1.153 nan 8.150 nan 0.000 0.506 56 K N 0.000 120.407 120.400 0.011 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.305 56.287 0.029 0.000 0.000 56 K CB 0.000 32.514 32.500 0.022 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000