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 2z4n_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 1.260 121.175 119.914 0.001 0.000 3.181 2 V HA 0.592 4.712 4.120 0.000 0.000 0.308 2 V C -0.144 175.951 176.094 0.002 0.000 1.214 2 V CA -0.920 61.381 62.300 0.001 0.000 1.053 2 V CB 2.035 33.858 31.823 0.001 0.000 1.069 2 V HN 1.157 nan 8.190 nan 0.000 0.441 3 Q N 0.600 120.401 119.800 0.002 0.000 2.373 3 Q HA 0.364 4.704 4.340 0.000 0.000 0.255 3 Q C 0.088 176.089 176.000 0.001 0.000 0.980 3 Q CA -0.152 55.652 55.803 0.002 0.000 0.882 3 Q CB 1.089 29.829 28.738 0.002 0.000 1.249 3 Q HN 0.664 nan 8.270 nan 0.000 0.438 4 Q N 0.683 120.484 119.800 0.001 0.000 2.356 4 Q HA 0.153 4.494 4.340 0.000 0.000 0.205 4 Q C -0.647 175.353 176.000 0.001 0.000 0.901 4 Q CA 0.173 55.977 55.803 0.001 0.000 0.938 4 Q CB 0.619 29.358 28.738 0.001 0.000 1.081 4 Q HN 0.706 nan 8.270 nan 0.000 0.517 5 N N -0.103 118.598 118.700 0.001 0.000 2.405 5 N HA 0.118 4.858 4.740 0.000 0.000 0.274 5 N C -1.715 173.795 175.510 0.001 0.000 1.170 5 N CA -0.595 52.456 53.050 0.001 0.000 0.848 5 N CB 1.639 40.127 38.487 0.001 0.000 1.629 5 N HN -0.138 nan 8.380 nan 0.000 0.481 6 K N 2.684 123.084 120.400 0.001 0.000 2.336 6 K HA 0.228 4.548 4.320 0.000 0.000 0.290 6 K C -2.279 174.321 176.600 0.000 0.000 1.067 6 K CA -1.011 55.276 56.287 0.001 0.000 0.962 6 K CB 0.165 32.665 32.500 0.000 0.000 1.008 6 K HN 0.274 nan 8.250 nan 0.000 0.467 7 P HA -0.071 nan 4.420 nan 0.000 0.261 7 P C -0.477 176.823 177.300 -0.000 0.000 1.183 7 P CA 0.077 63.178 63.100 0.001 0.000 0.761 7 P CB 0.801 32.502 31.700 0.001 0.000 0.785 8 T N 2.566 117.119 114.554 -0.001 0.000 2.932 8 T HA 0.001 4.351 4.350 0.000 0.000 0.312 8 T C 1.786 176.484 174.700 -0.002 0.000 1.071 8 T CA -0.383 61.716 62.100 -0.002 0.000 1.128 8 T CB 0.370 69.237 68.868 -0.002 0.000 0.984 8 T HN 0.440 nan 8.240 nan 0.000 0.549 9 R N 2.718 123.217 120.500 -0.003 0.000 2.139 9 R HA -0.095 4.245 4.340 0.000 0.000 0.243 9 R C 2.423 178.720 176.300 -0.006 0.000 1.145 9 R CA 1.895 57.993 56.100 -0.004 0.000 0.976 9 R CB -1.057 29.240 30.300 -0.004 0.000 0.866 9 R HN 0.553 nan 8.270 nan 0.000 0.449 10 S N 1.439 117.135 115.700 -0.006 0.000 2.363 10 S HA -0.235 4.235 4.470 0.000 0.000 0.218 10 S C 1.915 176.510 174.600 -0.008 0.000 1.035 10 S CA 1.809 60.004 58.200 -0.008 0.000 1.043 10 S CB -0.277 62.919 63.200 -0.006 0.000 0.986 10 S HN 0.407 nan 8.310 nan 0.000 0.423 11 K N 1.601 121.998 120.400 -0.005 0.000 2.127 11 K HA -0.201 4.119 4.320 0.000 0.000 0.212 11 K C 2.251 178.848 176.600 -0.004 0.000 1.050 11 K CA 2.063 58.348 56.287 -0.003 0.000 0.929 11 K CB -0.768 31.732 32.500 -0.000 0.000 0.715 11 K HN 0.481 nan 8.250 nan 0.000 0.457 12 R N -0.660 119.837 120.500 -0.005 0.000 2.132 12 R HA -0.178 4.162 4.340 0.000 0.000 0.233 12 R C 2.242 178.536 176.300 -0.010 0.000 1.125 12 R CA 2.365 58.462 56.100 -0.005 0.000 0.914 12 R CB -1.227 29.070 30.300 -0.005 0.000 0.845 12 R HN 0.414 nan 8.270 nan 0.000 0.431 13 G N 0.993 109.784 108.800 -0.015 0.000 2.529 13 G HA2 -0.336 3.624 3.960 0.000 0.000 0.219 13 G HA3 -0.336 3.624 3.960 0.000 0.000 0.219 13 G C 1.540 176.417 174.900 -0.038 0.000 1.177 13 G CA 1.455 46.540 45.100 -0.025 0.000 0.773 13 G HN 0.379 nan 8.290 nan 0.000 0.573 14 M N -0.316 119.264 119.600 -0.033 0.000 2.331 14 M HA -0.100 4.380 4.480 0.000 0.000 0.260 14 M C 2.507 178.786 176.300 -0.036 0.000 1.072 14 M CA 1.369 56.644 55.300 -0.042 0.000 1.065 14 M CB -0.274 32.314 32.600 -0.020 0.000 1.392 14 M HN 0.237 nan 8.290 nan 0.000 0.427 15 R N 0.565 121.057 120.500 -0.014 0.000 2.075 15 R HA 0.013 4.353 4.340 0.000 0.000 0.220 15 R C 1.763 178.068 176.300 0.008 0.000 1.118 15 R CA 0.817 56.924 56.100 0.012 0.000 0.986 15 R CB 0.175 30.484 30.300 0.014 0.000 0.884 15 R HN 0.240 nan 8.270 nan 0.000 0.439 16 R N 0.582 121.074 120.500 -0.013 0.000 2.328 16 R HA 0.015 4.355 4.340 0.000 0.000 0.200 16 R C 1.874 178.143 176.300 -0.051 0.000 0.983 16 R CA 0.569 56.660 56.100 -0.014 0.000 1.062 16 R CB 0.142 30.435 30.300 -0.013 0.000 0.956 16 R HN 0.297 nan 8.270 nan 0.000 0.479 17 S N 1.001 116.629 115.700 -0.120 0.000 2.398 17 S HA -0.250 4.220 4.470 0.000 0.000 0.220 17 S C 1.595 176.053 174.600 -0.237 0.000 1.038 17 S CA 1.110 59.161 58.200 -0.248 0.000 1.080 17 S CB -0.694 62.221 63.200 -0.475 0.000 1.039 17 S HN 0.426 nan 8.310 nan 0.000 0.419 18 H N 1.532 120.601 119.070 -0.001 0.000 2.545 18 H HA 0.086 4.642 4.556 0.000 0.000 0.282 18 H C 0.849 176.176 175.328 -0.002 0.000 1.020 18 H CA 1.120 57.167 56.048 -0.002 0.000 1.243 18 H CB -0.611 29.150 29.762 -0.002 0.000 1.377 18 H HN 0.436 nan 8.280 nan 0.000 0.581 19 D N 1.016 121.458 120.400 0.070 0.000 2.392 19 D HA 0.064 4.704 4.640 0.000 0.000 0.228 19 D C 1.077 177.392 176.300 0.025 0.000 1.003 19 D CA 0.158 54.185 54.000 0.045 0.000 0.917 19 D CB -0.076 40.739 40.800 0.026 0.000 0.890 19 D HN 0.354 nan 8.370 nan 0.000 0.532 20 A N -0.020 122.811 122.820 0.018 0.000 2.366 20 A HA 0.337 4.657 4.320 0.000 0.000 0.250 20 A C 0.401 177.995 177.584 0.016 0.000 1.099 20 A CA -0.249 51.794 52.037 0.009 0.000 0.794 20 A CB 0.355 19.355 19.000 0.000 0.000 1.056 20 A HN 0.216 nan 8.150 nan 0.000 0.499 21 L N -0.556 120.674 121.223 0.011 0.000 2.431 21 L HA 0.481 4.821 4.340 0.000 0.000 0.260 21 L C 0.978 177.854 176.870 0.011 0.000 1.098 21 L CA -0.279 54.568 54.840 0.011 0.000 0.800 21 L CB 1.695 43.759 42.059 0.008 0.000 1.210 21 L HN 0.863 nan 8.230 nan 0.000 0.465 22 T N -0.470 114.090 114.554 0.010 0.000 2.938 22 T HA 0.682 5.032 4.350 0.000 0.000 0.285 22 T C 0.186 174.891 174.700 0.007 0.000 1.028 22 T CA 0.095 62.201 62.100 0.009 0.000 1.005 22 T CB 1.658 70.531 68.868 0.008 0.000 1.157 22 T HN 0.674 nan 8.240 nan 0.000 0.550 23 A N 0.417 123.241 122.820 0.007 0.000 3.763 23 A HA 0.596 4.916 4.320 0.000 0.000 0.173 23 A C 1.161 178.749 177.584 0.007 0.000 1.783 23 A CA 0.889 52.930 52.037 0.007 0.000 1.617 23 A CB -0.584 18.420 19.000 0.006 0.000 1.579 23 A HN 1.419 nan 8.150 nan 0.000 0.614 24 V N -5.103 114.815 119.914 0.007 0.000 3.443 24 V HA 0.257 4.377 4.120 0.000 0.000 0.277 24 V C 0.664 176.761 176.094 0.005 0.000 1.648 24 V CA 1.263 63.567 62.300 0.007 0.000 1.058 24 V CB -0.824 31.005 31.823 0.011 0.000 0.877 24 V HN 2.064 nan 8.190 nan 0.000 0.417 25 T N -1.499 113.058 114.554 0.005 0.000 4.210 25 T HA -0.277 4.073 4.350 0.000 0.000 0.329 25 T C 0.369 175.074 174.700 0.008 0.000 0.793 25 T CA 1.684 63.787 62.100 0.005 0.000 1.935 25 T CB -2.897 65.971 68.868 -0.000 0.000 1.918 25 T HN 2.811 nan 8.240 nan 0.000 0.875 26 S N -1.114 114.593 115.700 0.011 0.000 3.155 26 S HA 0.025 4.495 4.470 0.000 0.000 0.857 26 S C 0.161 174.770 174.600 0.015 0.000 1.046 26 S CA 0.301 58.510 58.200 0.015 0.000 1.228 26 S CB -1.142 62.068 63.200 0.016 0.000 0.867 26 S HN 1.703 nan 8.310 nan 0.000 0.250 27 L N 3.175 124.409 121.223 0.018 0.000 2.721 27 L HA 0.968 5.308 4.340 0.000 0.000 0.154 27 L C 1.203 178.079 176.870 0.010 0.000 1.831 27 L CA 0.248 55.094 54.840 0.010 0.000 2.816 27 L CB -0.509 41.559 42.059 0.015 0.000 3.008 27 L HN 0.810 nan 8.230 nan 0.000 0.696 28 S N -1.952 113.748 115.700 -0.000 0.000 2.550 28 S HA 0.710 5.180 4.470 0.000 0.000 0.270 28 S C -1.792 172.942 174.600 0.223 0.000 1.145 28 S CA -0.559 57.670 58.200 0.048 0.000 0.852 28 S CB 1.723 64.898 63.200 -0.042 0.000 1.119 28 S HN 0.536 nan 8.310 nan 0.000 0.465 29 V N 2.890 122.951 119.914 0.245 0.000 2.540 29 V HA 0.547 4.667 4.120 0.000 0.000 0.302 29 V C -0.404 175.788 176.094 0.163 0.000 1.035 29 V CA -0.599 61.828 62.300 0.211 0.000 0.873 29 V CB 1.690 33.567 31.823 0.091 0.000 0.992 29 V HN 1.025 nan 8.190 nan 0.000 0.428 30 D N 4.519 124.904 120.400 -0.025 0.000 2.363 30 D HA 0.204 4.844 4.640 0.000 0.000 0.240 30 D C 0.764 177.039 176.300 -0.042 0.000 1.236 30 D CA 0.119 54.052 54.000 -0.111 0.000 0.927 30 D CB 1.536 42.171 40.800 -0.274 0.000 1.150 30 D HN 0.622 nan 8.370 nan 0.000 0.458 31 K N -0.334 120.049 120.400 -0.028 0.000 2.168 31 K HA 0.091 4.411 4.320 0.000 0.000 0.201 31 K C 1.978 178.571 176.600 -0.013 0.000 1.049 31 K CA 0.800 57.078 56.287 -0.015 0.000 0.974 31 K CB -0.445 32.048 32.500 -0.011 0.000 0.792 31 K HN 0.308 nan 8.250 nan 0.000 0.463 32 T N 0.679 115.240 114.554 0.012 0.000 2.821 32 T HA -0.037 4.313 4.350 0.000 0.000 0.267 32 T C 0.762 175.442 174.700 -0.033 0.000 1.046 32 T CA 1.220 63.352 62.100 0.052 0.000 1.139 32 T CB -0.219 68.774 68.868 0.209 0.000 0.871 32 T HN 0.376 nan 8.240 nan 0.000 0.454 33 S N -0.430 115.180 115.700 -0.149 0.000 2.564 33 S HA 0.593 5.063 4.470 0.000 0.000 0.274 33 S C 0.744 175.226 174.600 -0.197 0.000 1.124 33 S CA -0.613 57.427 58.200 -0.266 0.000 0.869 33 S CB 1.735 64.549 63.200 -0.643 0.000 1.105 33 S HN 0.166 nan 8.310 nan 0.000 0.472 34 G N 0.602 109.314 108.800 -0.147 0.000 3.135 34 G HA2 0.088 4.048 3.960 0.000 0.000 0.208 34 G HA3 0.088 4.048 3.960 0.000 0.000 0.208 34 G C 0.148 174.994 174.900 -0.090 0.000 1.212 34 G CA -0.181 44.865 45.100 -0.090 0.000 0.928 34 G HN 0.674 nan 8.290 nan 0.000 0.500 35 E N 0.673 120.777 120.200 -0.160 0.000 2.614 35 E HA -0.023 4.327 4.350 0.000 0.000 0.245 35 E C 0.351 176.953 176.600 0.004 0.000 1.039 35 E CA 0.397 56.717 56.400 -0.133 0.000 0.948 35 E CB 0.585 30.138 29.700 -0.246 0.000 0.937 35 E HN 0.257 nan 8.360 nan 0.000 0.498 36 K N 4.616 125.048 120.400 0.053 0.000 2.155 36 K HA -0.007 4.314 4.320 0.000 0.000 0.240 36 K C 0.146 176.860 176.600 0.190 0.000 1.193 36 K CA -0.254 56.105 56.287 0.119 0.000 1.104 36 K CB -0.163 32.373 32.500 0.060 0.000 1.558 36 K HN 0.448 nan 8.250 nan 0.000 0.313 37 H N 1.169 120.269 119.070 0.050 0.000 2.544 37 H HA 0.263 4.819 4.556 -0.000 0.000 0.342 37 H C -0.306 175.089 175.328 0.110 0.000 1.185 37 H CA -1.111 54.981 56.048 0.073 0.000 1.264 37 H CB 0.528 30.351 29.762 0.101 0.000 1.607 37 H HN 0.208 nan 8.280 nan 0.000 0.550 38 L N 1.231 122.444 121.223 -0.017 0.000 2.473 38 L HA 0.132 4.472 4.340 0.000 0.000 0.268 38 L C 0.821 177.621 176.870 -0.116 0.000 1.215 38 L CA -0.488 54.359 54.840 0.011 0.000 0.823 38 L CB 0.406 42.598 42.059 0.221 0.000 1.099 38 L HN 0.511 nan 8.230 nan 0.000 0.483 39 R N 2.084 122.553 120.500 -0.051 0.000 2.449 39 R HA 0.028 4.368 4.340 0.000 0.000 0.296 39 R C -0.014 176.300 176.300 0.024 0.000 1.047 39 R CA 0.280 56.367 56.100 -0.021 0.000 1.018 39 R CB -0.224 30.103 30.300 0.046 0.000 0.962 39 R HN 0.741 nan 8.270 nan 0.000 0.428 40 H N -1.130 117.918 119.070 -0.037 0.000 3.428 40 H HA -0.199 4.357 4.556 -0.000 0.000 0.204 40 H C -0.488 174.805 175.328 -0.059 0.000 1.078 40 H CA 1.909 57.992 56.048 0.058 0.000 1.183 40 H CB -1.673 28.015 29.762 -0.123 0.000 1.132 40 H HN 0.937 nan 8.280 nan 0.000 0.323 41 H N -2.773 116.221 119.070 -0.126 0.000 3.037 41 H HA 0.427 4.983 4.556 -0.000 0.000 0.336 41 H C -0.235 174.928 175.328 -0.274 0.000 1.323 41 H CA -1.367 54.362 56.048 -0.532 0.000 1.159 41 H CB 1.015 30.623 29.762 -0.257 0.000 1.882 41 H HN -0.067 nan 8.280 nan 0.000 0.535 42 I N 2.372 122.786 120.570 -0.260 0.000 3.038 42 I HA -0.235 3.935 4.170 0.000 0.000 0.253 42 I C 1.432 177.622 176.117 0.122 0.000 0.952 42 I CA 1.388 62.660 61.300 -0.045 0.000 2.402 42 I CB -0.718 37.229 38.000 -0.088 0.000 0.846 42 I HN 0.946 nan 8.210 nan 0.000 0.376 43 T N 2.381 117.037 114.554 0.170 0.000 2.888 43 T HA 0.633 4.983 4.350 0.000 0.000 0.283 43 T C 1.076 175.835 174.700 0.097 0.000 1.013 43 T CA -0.123 62.072 62.100 0.158 0.000 0.938 43 T CB 1.206 70.115 68.868 0.069 0.000 1.298 43 T HN 0.663 nan 8.240 nan 0.000 0.580 44 A N 0.378 123.241 122.820 0.071 0.000 2.248 44 A HA 0.183 4.503 4.320 0.000 0.000 0.210 44 A C 0.444 178.065 177.584 0.062 0.000 1.174 44 A CA 0.935 52.999 52.037 0.045 0.000 0.750 44 A CB -0.969 18.045 19.000 0.022 0.000 0.780 44 A HN 0.924 nan 8.150 nan 0.000 0.478 45 D N -4.475 115.998 120.400 0.123 0.000 3.407 45 D HA 0.373 5.013 4.640 0.000 0.000 0.291 45 D C 0.611 177.050 176.300 0.233 0.000 1.309 45 D CA 0.290 54.389 54.000 0.164 0.000 0.747 45 D CB -0.672 40.229 40.800 0.168 0.000 1.343 45 D HN 0.521 nan 8.370 nan 0.000 0.631 46 G N -0.579 108.301 108.800 0.133 0.000 2.212 46 G HA2 -0.380 3.580 3.960 0.000 0.000 0.266 46 G HA3 -0.380 3.580 3.960 0.000 0.000 0.266 46 G C 0.090 175.007 174.900 0.028 0.000 0.978 46 G CA 0.336 45.465 45.100 0.048 0.000 0.632 46 G HN 0.406 nan 8.290 nan 0.000 0.537 47 Y N -0.913 119.403 120.300 0.026 0.000 2.240 47 Y HA 0.632 5.182 4.550 0.000 0.000 0.341 47 Y C 1.027 177.006 175.900 0.132 0.000 1.326 47 Y CA 0.568 58.689 58.100 0.035 0.000 1.569 47 Y CB 0.424 38.863 38.460 -0.035 0.000 1.426 47 Y HN 0.345 nan 8.280 nan 0.000 0.587 48 Y N -1.608 118.754 120.300 0.103 0.000 1.898 48 Y HA 0.201 4.751 4.550 -0.000 0.000 0.230 48 Y C -0.443 175.494 175.900 0.062 0.000 1.649 48 Y CA -1.104 57.048 58.100 0.087 0.000 1.037 48 Y CB 0.309 38.833 38.460 0.107 0.000 4.505 48 Y HN 0.231 nan 8.280 nan 0.000 0.183 49 R N 2.977 123.095 120.500 -0.636 0.000 3.572 49 R HA 0.277 4.617 4.340 0.000 0.000 0.186 49 R C 0.361 176.538 176.300 -0.205 0.000 1.727 49 R CA 0.896 56.673 56.100 -0.539 0.000 1.267 49 R CB -0.557 29.286 30.300 -0.762 0.000 1.318 49 R HN 0.753 nan 8.270 nan 0.000 0.718 50 G N 1.957 110.714 108.800 -0.070 0.000 2.539 50 G HA2 -0.398 3.562 3.960 0.000 0.000 0.256 50 G HA3 -0.398 3.562 3.960 0.000 0.000 0.256 50 G C -0.224 174.679 174.900 0.004 0.000 1.233 50 G CA -0.188 44.909 45.100 -0.005 0.000 0.936 50 G HN 0.675 nan 8.290 nan 0.000 0.571 51 R N -0.713 119.770 120.500 -0.027 0.000 3.419 51 R HA -0.244 4.096 4.340 0.000 0.000 0.624 51 R C 0.364 176.533 176.300 -0.218 0.000 0.241 51 R CA 1.684 57.735 56.100 -0.081 0.000 1.920 51 R CB -1.209 29.055 30.300 -0.061 0.000 0.844 51 R HN 1.684 nan 8.270 nan 0.000 0.630 52 K N 0.412 120.653 120.400 -0.265 0.000 2.745 52 K HA 0.201 4.521 4.320 0.000 0.000 0.293 52 K C -0.917 175.543 176.600 -0.233 0.000 1.271 52 K CA -0.130 55.876 56.287 -0.469 0.000 1.060 52 K CB 0.764 32.793 32.500 -0.785 0.000 1.394 52 K HN 0.459 nan 8.250 nan 0.000 0.537 53 V N 1.747 121.590 119.914 -0.118 0.000 2.785 53 V HA 0.560 4.680 4.120 0.000 0.000 0.300 53 V C 0.651 176.714 176.094 -0.052 0.000 1.062 53 V CA -0.737 61.531 62.300 -0.054 0.000 1.029 53 V CB 0.410 32.236 31.823 0.005 0.000 1.024 53 V HN 0.773 nan 8.190 nan 0.000 0.477 54 I N -0.170 120.379 120.570 -0.036 0.000 8.587 54 I HA -0.089 4.081 4.170 0.000 0.000 0.126 54 I C 0.551 176.649 176.117 -0.031 0.000 1.857 54 I CA 0.525 61.811 61.300 -0.025 0.000 2.041 54 I CB -0.974 37.019 38.000 -0.012 0.000 3.855 54 I HN 1.209 nan 8.210 nan 0.000 0.170 55 A N 4.963 127.770 122.820 -0.022 0.000 2.429 55 A HA 0.522 4.842 4.320 0.000 0.000 0.242 55 A C 0.713 178.296 177.584 -0.003 0.000 1.088 55 A CA 0.541 52.567 52.037 -0.018 0.000 0.784 55 A CB 0.248 19.241 19.000 -0.011 0.000 1.038 55 A HN 1.122 nan 8.150 nan 0.000 0.501 56 K N 0.000 120.404 120.400 0.007 0.000 0.000 56 K HA 0.000 4.320 4.320 0.000 0.000 0.000 56 K CA 0.000 56.301 56.287 0.024 0.000 0.000 56 K CB 0.000 32.510 32.500 0.017 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000