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 2z4l_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 1.294 121.209 119.914 0.001 0.000 3.181 2 V HA 0.596 4.716 4.120 0.000 0.000 0.308 2 V C -0.117 175.978 176.094 0.002 0.000 1.214 2 V CA -0.923 61.378 62.300 0.001 0.000 1.053 2 V CB 2.031 33.855 31.823 0.001 0.000 1.069 2 V HN 1.152 nan 8.190 nan 0.000 0.441 3 Q N 0.589 120.390 119.800 0.002 0.000 2.373 3 Q HA 0.358 4.698 4.340 0.000 0.000 0.255 3 Q C 0.077 176.078 176.000 0.001 0.000 0.980 3 Q CA -0.152 55.652 55.803 0.002 0.000 0.882 3 Q CB 1.077 29.816 28.738 0.002 0.000 1.249 3 Q HN 0.663 nan 8.270 nan 0.000 0.438 4 Q N 0.647 120.448 119.800 0.001 0.000 2.356 4 Q HA 0.156 4.496 4.340 0.000 0.000 0.205 4 Q C -0.659 175.342 176.000 0.001 0.000 0.901 4 Q CA 0.166 55.970 55.803 0.001 0.000 0.938 4 Q CB 0.618 29.357 28.738 0.001 0.000 1.081 4 Q HN 0.704 nan 8.270 nan 0.000 0.517 5 N N -0.129 118.572 118.700 0.001 0.000 2.405 5 N HA 0.116 4.856 4.740 0.000 0.000 0.274 5 N C -1.725 173.785 175.510 0.001 0.000 1.170 5 N CA -0.598 52.452 53.050 0.001 0.000 0.848 5 N CB 1.631 40.118 38.487 0.001 0.000 1.629 5 N HN -0.140 nan 8.380 nan 0.000 0.481 6 K N 2.652 123.053 120.400 0.001 0.000 2.336 6 K HA 0.231 4.551 4.320 0.000 0.000 0.290 6 K C -2.280 174.321 176.600 0.001 0.000 1.067 6 K CA -1.022 55.266 56.287 0.001 0.000 0.962 6 K CB 0.171 32.671 32.500 0.000 0.000 1.008 6 K HN 0.276 nan 8.250 nan 0.000 0.467 7 P HA -0.071 nan 4.420 nan 0.000 0.261 7 P C -0.485 176.815 177.300 -0.000 0.000 1.183 7 P CA 0.076 63.176 63.100 0.001 0.000 0.761 7 P CB 0.800 32.501 31.700 0.001 0.000 0.785 8 T N 2.571 117.124 114.554 -0.001 0.000 2.932 8 T HA 0.003 4.354 4.350 0.000 0.000 0.312 8 T C 1.783 176.481 174.700 -0.002 0.000 1.071 8 T CA -0.392 61.707 62.100 -0.001 0.000 1.128 8 T CB 0.365 69.232 68.868 -0.002 0.000 0.984 8 T HN 0.441 nan 8.240 nan 0.000 0.549 9 R N 2.753 123.252 120.500 -0.003 0.000 2.139 9 R HA -0.098 4.242 4.340 0.000 0.000 0.243 9 R C 2.411 178.707 176.300 -0.006 0.000 1.145 9 R CA 1.901 57.998 56.100 -0.004 0.000 0.976 9 R CB -1.050 29.247 30.300 -0.004 0.000 0.866 9 R HN 0.553 nan 8.270 nan 0.000 0.449 10 S N 1.437 117.134 115.700 -0.006 0.000 2.363 10 S HA -0.234 4.236 4.470 0.000 0.000 0.218 10 S C 1.913 176.508 174.600 -0.008 0.000 1.035 10 S CA 1.796 59.991 58.200 -0.008 0.000 1.043 10 S CB -0.276 62.920 63.200 -0.006 0.000 0.986 10 S HN 0.406 nan 8.310 nan 0.000 0.423 11 K N 1.614 122.011 120.400 -0.005 0.000 2.127 11 K HA -0.199 4.121 4.320 0.000 0.000 0.212 11 K C 2.254 178.852 176.600 -0.004 0.000 1.050 11 K CA 2.058 58.343 56.287 -0.003 0.000 0.929 11 K CB -0.774 31.726 32.500 -0.000 0.000 0.715 11 K HN 0.484 nan 8.250 nan 0.000 0.457 12 R N -0.655 119.842 120.500 -0.004 0.000 2.132 12 R HA -0.175 4.165 4.340 0.000 0.000 0.233 12 R C 2.240 178.534 176.300 -0.010 0.000 1.125 12 R CA 2.350 58.447 56.100 -0.005 0.000 0.914 12 R CB -1.216 29.081 30.300 -0.005 0.000 0.845 12 R HN 0.411 nan 8.270 nan 0.000 0.431 13 G N 1.006 109.797 108.800 -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 1.542 176.420 174.900 -0.038 0.000 1.177 13 G CA 1.452 46.537 45.100 -0.025 0.000 0.773 13 G HN 0.377 nan 8.290 nan 0.000 0.573 14 M N -0.312 119.268 119.600 -0.033 0.000 2.331 14 M HA -0.106 4.374 4.480 0.000 0.000 0.260 14 M C 2.514 178.792 176.300 -0.037 0.000 1.072 14 M CA 1.389 56.664 55.300 -0.042 0.000 1.065 14 M CB -0.276 32.312 32.600 -0.020 0.000 1.392 14 M HN 0.233 nan 8.290 nan 0.000 0.427 15 R N 0.575 121.067 120.500 -0.014 0.000 2.066 15 R HA 0.008 4.348 4.340 0.000 0.000 0.224 15 R C 1.762 178.067 176.300 0.008 0.000 1.122 15 R CA 0.877 56.984 56.100 0.012 0.000 0.974 15 R CB 0.157 30.466 30.300 0.014 0.000 0.871 15 R HN 0.245 nan 8.270 nan 0.000 0.435 16 R N 0.578 121.070 120.500 -0.013 0.000 2.328 16 R HA 0.013 4.353 4.340 0.000 0.000 0.200 16 R C 1.869 178.138 176.300 -0.051 0.000 0.983 16 R CA 0.566 56.657 56.100 -0.014 0.000 1.062 16 R CB 0.134 30.427 30.300 -0.013 0.000 0.956 16 R HN 0.301 nan 8.270 nan 0.000 0.479 17 S N 0.958 116.586 115.700 -0.121 0.000 2.398 17 S HA -0.244 4.226 4.470 0.000 0.000 0.220 17 S C 1.595 176.050 174.600 -0.241 0.000 1.038 17 S CA 1.084 59.134 58.200 -0.250 0.000 1.080 17 S CB -0.659 62.257 63.200 -0.474 0.000 1.039 17 S HN 0.430 nan 8.310 nan 0.000 0.419 18 H N 1.519 120.588 119.070 -0.001 0.000 2.545 18 H HA 0.100 4.656 4.556 0.000 0.000 0.282 18 H C 0.807 176.134 175.328 -0.002 0.000 1.020 18 H CA 1.094 57.141 56.048 -0.002 0.000 1.243 18 H CB -0.581 29.180 29.762 -0.002 0.000 1.377 18 H HN 0.431 nan 8.280 nan 0.000 0.581 19 D N 1.059 121.501 120.400 0.071 0.000 2.392 19 D HA 0.065 4.705 4.640 0.000 0.000 0.228 19 D C 1.082 177.397 176.300 0.025 0.000 1.003 19 D CA 0.149 54.176 54.000 0.045 0.000 0.917 19 D CB -0.085 40.731 40.800 0.026 0.000 0.890 19 D HN 0.349 nan 8.370 nan 0.000 0.532 20 A N -0.016 122.816 122.820 0.018 0.000 2.366 20 A HA 0.343 4.663 4.320 0.000 0.000 0.250 20 A C 0.395 177.989 177.584 0.016 0.000 1.099 20 A CA -0.257 51.786 52.037 0.009 0.000 0.794 20 A CB 0.364 19.364 19.000 0.000 0.000 1.056 20 A HN 0.216 nan 8.150 nan 0.000 0.499 21 L N -0.585 120.644 121.223 0.011 0.000 2.431 21 L HA 0.485 4.825 4.340 0.000 0.000 0.260 21 L C 0.959 177.836 176.870 0.011 0.000 1.098 21 L CA -0.286 54.560 54.840 0.011 0.000 0.800 21 L CB 1.726 43.789 42.059 0.008 0.000 1.210 21 L HN 0.863 nan 8.230 nan 0.000 0.465 22 T N -0.416 114.144 114.554 0.011 0.000 2.938 22 T HA 0.681 5.031 4.350 0.000 0.000 0.285 22 T C 0.196 174.900 174.700 0.008 0.000 1.028 22 T CA 0.096 62.202 62.100 0.009 0.000 1.005 22 T CB 1.659 70.532 68.868 0.009 0.000 1.157 22 T HN 0.676 nan 8.240 nan 0.000 0.550 23 A N 0.462 123.286 122.820 0.007 0.000 3.754 23 A HA 0.592 4.912 4.320 0.000 0.000 0.165 23 A C 1.173 178.761 177.584 0.007 0.000 1.775 23 A CA 0.913 52.954 52.037 0.007 0.000 1.457 23 A CB -0.598 18.406 19.000 0.006 0.000 1.597 23 A HN 1.430 nan 8.150 nan 0.000 0.658 24 V N -5.154 114.764 119.914 0.007 0.000 3.443 24 V HA 0.256 4.376 4.120 0.000 0.000 0.277 24 V C 0.657 176.755 176.094 0.005 0.000 1.648 24 V CA 1.271 63.575 62.300 0.007 0.000 1.058 24 V CB -0.827 31.003 31.823 0.011 0.000 0.877 24 V HN 2.068 nan 8.190 nan 0.000 0.417 25 T N -1.526 113.032 114.554 0.005 0.000 4.146 25 T HA -0.276 4.074 4.350 0.000 0.000 0.336 25 T C 0.363 175.068 174.700 0.008 0.000 0.762 25 T CA 1.691 63.794 62.100 0.005 0.000 1.914 25 T CB -2.903 65.965 68.868 0.000 0.000 1.897 25 T HN 2.801 nan 8.240 nan 0.000 0.862 26 S N -1.104 114.603 115.700 0.010 0.000 3.282 26 S HA 0.025 4.495 4.470 0.000 0.000 0.856 26 S C 0.158 174.767 174.600 0.014 0.000 1.110 26 S CA 0.300 58.509 58.200 0.014 0.000 1.106 26 S CB -1.126 62.083 63.200 0.015 0.000 0.770 26 S HN 1.697 nan 8.310 nan 0.000 0.262 27 L N 3.146 124.378 121.223 0.016 0.000 2.721 27 L HA 0.970 5.310 4.340 0.000 0.000 0.154 27 L C 1.185 178.057 176.870 0.003 0.000 1.831 27 L CA 0.206 55.050 54.840 0.007 0.000 2.816 27 L CB -0.468 41.598 42.059 0.011 0.000 3.008 27 L HN 0.793 nan 8.230 nan 0.000 0.696 28 S N -1.942 113.750 115.700 -0.013 0.000 2.550 28 S HA 0.715 5.185 4.470 0.000 0.000 0.270 28 S C -1.791 172.928 174.600 0.199 0.000 1.145 28 S CA -0.557 57.661 58.200 0.029 0.000 0.852 28 S CB 1.734 64.895 63.200 -0.064 0.000 1.119 28 S HN 0.538 nan 8.310 nan 0.000 0.465 29 V N 2.879 122.935 119.914 0.237 0.000 2.540 29 V HA 0.543 4.663 4.120 0.000 0.000 0.302 29 V C -0.416 175.784 176.094 0.176 0.000 1.035 29 V CA -0.604 61.827 62.300 0.218 0.000 0.873 29 V CB 1.698 33.577 31.823 0.093 0.000 0.992 29 V HN 1.022 nan 8.190 nan 0.000 0.428 30 D N 4.484 124.883 120.400 -0.001 0.000 2.363 30 D HA 0.200 4.840 4.640 0.000 0.000 0.240 30 D C 0.764 177.041 176.300 -0.038 0.000 1.236 30 D CA 0.111 54.052 54.000 -0.099 0.000 0.927 30 D CB 1.548 42.187 40.800 -0.268 0.000 1.150 30 D HN 0.626 nan 8.370 nan 0.000 0.458 31 K N -0.315 120.069 120.400 -0.026 0.000 2.168 31 K HA 0.085 4.405 4.320 0.000 0.000 0.201 31 K C 1.987 178.578 176.600 -0.014 0.000 1.049 31 K CA 0.816 57.095 56.287 -0.015 0.000 0.974 31 K CB -0.469 32.025 32.500 -0.011 0.000 0.792 31 K HN 0.309 nan 8.250 nan 0.000 0.463 32 T N 0.689 115.249 114.554 0.010 0.000 2.821 32 T HA -0.044 4.306 4.350 0.000 0.000 0.267 32 T C 0.812 175.487 174.700 -0.042 0.000 1.046 32 T CA 1.259 63.389 62.100 0.048 0.000 1.139 32 T CB -0.227 68.766 68.868 0.209 0.000 0.871 32 T HN 0.380 nan 8.240 nan 0.000 0.454 33 S N -0.413 115.190 115.700 -0.162 0.000 2.569 33 S HA 0.598 5.068 4.470 0.000 0.000 0.280 33 S C 0.780 175.260 174.600 -0.201 0.000 1.111 33 S CA -0.591 57.443 58.200 -0.277 0.000 0.887 33 S CB 1.753 64.555 63.200 -0.663 0.000 1.095 33 S HN 0.173 nan 8.310 nan 0.000 0.476 34 G N 0.570 109.281 108.800 -0.149 0.000 3.135 34 G HA2 0.084 4.044 3.960 0.000 0.000 0.208 34 G HA3 0.084 4.044 3.960 0.000 0.000 0.208 34 G C 0.159 175.006 174.900 -0.088 0.000 1.212 34 G CA -0.179 44.867 45.100 -0.089 0.000 0.928 34 G HN 0.677 nan 8.290 nan 0.000 0.500 35 E N 0.649 120.755 120.200 -0.157 0.000 2.614 35 E HA -0.028 4.322 4.350 0.000 0.000 0.245 35 E C 0.353 176.962 176.600 0.014 0.000 1.039 35 E CA 0.424 56.748 56.400 -0.127 0.000 0.948 35 E CB 0.571 30.125 29.700 -0.243 0.000 0.937 35 E HN 0.258 nan 8.360 nan 0.000 0.498 36 K N 4.646 125.081 120.400 0.059 0.000 2.155 36 K HA -0.001 4.319 4.320 0.000 0.000 0.240 36 K C 0.139 176.853 176.600 0.191 0.000 1.193 36 K CA -0.273 56.087 56.287 0.122 0.000 1.104 36 K CB -0.148 32.389 32.500 0.061 0.000 1.558 36 K HN 0.451 nan 8.250 nan 0.000 0.313 37 H N 1.162 120.262 119.070 0.050 0.000 2.559 37 H HA 0.266 4.822 4.556 -0.000 0.000 0.343 37 H C -0.328 175.066 175.328 0.110 0.000 1.209 37 H CA -1.098 54.993 56.048 0.073 0.000 1.287 37 H CB 0.533 30.356 29.762 0.102 0.000 1.650 37 H HN 0.210 nan 8.280 nan 0.000 0.567 38 L N 1.211 122.424 121.223 -0.017 0.000 2.473 38 L HA 0.141 4.481 4.340 0.000 0.000 0.268 38 L C 0.808 177.618 176.870 -0.099 0.000 1.215 38 L CA -0.517 54.331 54.840 0.013 0.000 0.823 38 L CB 0.415 42.599 42.059 0.208 0.000 1.099 38 L HN 0.510 nan 8.230 nan 0.000 0.483 39 R N 2.116 122.592 120.500 -0.040 0.000 2.484 39 R HA 0.022 4.362 4.340 0.000 0.000 0.293 39 R C -0.007 176.310 176.300 0.028 0.000 1.023 39 R CA 0.301 56.393 56.100 -0.014 0.000 1.037 39 R CB -0.236 30.094 30.300 0.051 0.000 0.951 39 R HN 0.744 nan 8.270 nan 0.000 0.418 40 H N -1.118 117.933 119.070 -0.031 0.000 3.428 40 H HA -0.199 4.357 4.556 -0.000 0.000 0.204 40 H C -0.489 174.811 175.328 -0.046 0.000 1.078 40 H CA 1.911 57.993 56.048 0.058 0.000 1.183 40 H CB -1.674 28.009 29.762 -0.132 0.000 1.132 40 H HN 0.936 nan 8.280 nan 0.000 0.323 41 H N -2.789 116.225 119.070 -0.092 0.000 3.037 41 H HA 0.420 4.976 4.556 -0.000 0.000 0.336 41 H C -0.238 174.933 175.328 -0.262 0.000 1.323 41 H CA -1.380 54.358 56.048 -0.516 0.000 1.159 41 H CB 1.003 30.616 29.762 -0.248 0.000 1.882 41 H HN -0.070 nan 8.280 nan 0.000 0.535 42 I N 2.395 122.809 120.570 -0.260 0.000 3.279 42 I HA -0.233 3.937 4.170 0.000 0.000 0.327 42 I C 1.457 177.647 176.117 0.122 0.000 1.037 42 I CA 1.369 62.642 61.300 -0.045 0.000 1.970 42 I CB -0.704 37.246 38.000 -0.085 0.000 1.069 42 I HN 0.943 nan 8.210 nan 0.000 0.417 43 T N 2.429 117.081 114.554 0.164 0.000 2.867 43 T HA 0.625 4.975 4.350 0.000 0.000 0.286 43 T C 1.084 175.842 174.700 0.096 0.000 1.022 43 T CA -0.111 62.080 62.100 0.151 0.000 0.933 43 T CB 1.170 70.073 68.868 0.058 0.000 1.280 43 T HN 0.659 nan 8.240 nan 0.000 0.566 44 A N 0.382 123.245 122.820 0.072 0.000 2.239 44 A HA 0.183 4.503 4.320 0.000 0.000 0.209 44 A C 0.462 178.084 177.584 0.064 0.000 1.171 44 A CA 0.938 53.004 52.037 0.047 0.000 0.768 44 A CB -0.955 18.060 19.000 0.025 0.000 0.790 44 A HN 0.925 nan 8.150 nan 0.000 0.478 45 D N -4.452 116.022 120.400 0.124 0.000 3.407 45 D HA 0.375 5.015 4.640 0.000 0.000 0.291 45 D C 0.614 177.049 176.300 0.224 0.000 1.309 45 D CA 0.278 54.377 54.000 0.164 0.000 0.747 45 D CB -0.651 40.252 40.800 0.171 0.000 1.343 45 D HN 0.517 nan 8.370 nan 0.000 0.631 46 G N -0.565 108.310 108.800 0.125 0.000 2.212 46 G HA2 -0.382 3.578 3.960 0.000 0.000 0.266 46 G HA3 -0.382 3.578 3.960 0.000 0.000 0.266 46 G C 0.099 175.009 174.900 0.017 0.000 0.978 46 G CA 0.360 45.483 45.100 0.039 0.000 0.632 46 G HN 0.410 nan 8.290 nan 0.000 0.537 47 Y N -0.942 119.371 120.300 0.022 0.000 2.240 47 Y HA 0.628 5.178 4.550 0.000 0.000 0.341 47 Y C 1.037 177.011 175.900 0.124 0.000 1.326 47 Y CA 0.606 58.724 58.100 0.030 0.000 1.569 47 Y CB 0.409 38.846 38.460 -0.040 0.000 1.426 47 Y HN 0.347 nan 8.280 nan 0.000 0.587 48 Y N -1.655 118.702 120.300 0.095 0.000 1.726 48 Y HA 0.189 4.739 4.550 0.000 0.000 0.244 48 Y C -0.441 175.490 175.900 0.052 0.000 1.594 48 Y CA -1.103 57.040 58.100 0.072 0.000 1.055 48 Y CB 0.284 38.803 38.460 0.100 0.000 4.837 48 Y HN 0.229 nan 8.280 nan 0.000 0.127 49 R N 2.973 123.092 120.500 -0.637 0.000 3.572 49 R HA 0.275 4.615 4.340 0.000 0.000 0.186 49 R C 0.372 176.551 176.300 -0.202 0.000 1.727 49 R CA 0.906 56.684 56.100 -0.536 0.000 1.267 49 R CB -0.575 29.276 30.300 -0.749 0.000 1.318 49 R HN 0.753 nan 8.270 nan 0.000 0.718 50 G N 1.917 110.676 108.800 -0.068 0.000 2.539 50 G HA2 -0.400 3.560 3.960 0.000 0.000 0.256 50 G HA3 -0.400 3.560 3.960 0.000 0.000 0.256 50 G C -0.211 174.696 174.900 0.011 0.000 1.233 50 G CA -0.182 44.918 45.100 -0.001 0.000 0.936 50 G HN 0.665 nan 8.290 nan 0.000 0.571 51 R N -0.616 119.871 120.500 -0.021 0.000 3.419 51 R HA -0.246 4.094 4.340 0.000 0.000 0.624 51 R C 0.386 176.560 176.300 -0.210 0.000 0.241 51 R CA 1.694 57.748 56.100 -0.076 0.000 1.920 51 R CB -1.197 29.069 30.300 -0.057 0.000 0.844 51 R HN 1.682 nan 8.270 nan 0.000 0.630 52 K N 0.389 120.634 120.400 -0.259 0.000 2.633 52 K HA 0.200 4.520 4.320 0.000 0.000 0.320 52 K C -0.926 175.535 176.600 -0.232 0.000 1.312 52 K CA -0.137 55.872 56.287 -0.463 0.000 1.081 52 K CB 0.758 32.791 32.500 -0.779 0.000 1.406 52 K HN 0.458 nan 8.250 nan 0.000 0.519 53 V N 1.742 121.585 119.914 -0.119 0.000 2.785 53 V HA 0.563 4.683 4.120 0.000 0.000 0.300 53 V C 0.667 176.729 176.094 -0.054 0.000 1.062 53 V CA -0.751 61.515 62.300 -0.055 0.000 1.029 53 V CB 0.428 32.253 31.823 0.003 0.000 1.024 53 V HN 0.776 nan 8.190 nan 0.000 0.477 54 I N -0.244 120.304 120.570 -0.037 0.000 8.587 54 I HA -0.092 4.078 4.170 0.000 0.000 0.126 54 I C 0.554 176.651 176.117 -0.034 0.000 1.857 54 I CA 0.531 61.815 61.300 -0.026 0.000 2.041 54 I CB -0.966 37.025 38.000 -0.014 0.000 3.855 54 I HN 1.209 nan 8.210 nan 0.000 0.170 55 A N 4.958 127.764 122.820 -0.024 0.000 2.429 55 A HA 0.522 4.842 4.320 0.000 0.000 0.242 55 A C 0.711 178.292 177.584 -0.006 0.000 1.088 55 A CA 0.528 52.553 52.037 -0.020 0.000 0.784 55 A CB 0.245 19.238 19.000 -0.013 0.000 1.038 55 A HN 1.113 nan 8.150 nan 0.000 0.501 56 K N 0.000 120.402 120.400 0.004 0.000 0.000 56 K HA 0.000 4.320 4.320 0.000 0.000 0.000 56 K CA 0.000 56.300 56.287 0.021 0.000 0.000 56 K CB 0.000 32.509 32.500 0.015 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000