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 2qov_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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 V N 2.131 122.043 119.914 -0.003 0.000 3.130 2 V HA 0.576 4.696 4.120 0.000 0.000 0.310 2 V C 0.317 176.409 176.094 -0.003 0.000 1.158 2 V CA -0.807 61.491 62.300 -0.003 0.000 1.029 2 V CB 1.965 33.786 31.823 -0.003 0.000 1.057 2 V HN 1.195 nan 8.190 nan 0.000 0.436 3 Q N 0.989 120.787 119.800 -0.004 0.000 2.651 3 Q HA 0.250 4.590 4.340 0.000 0.000 0.224 3 Q C 0.067 176.065 176.000 -0.004 0.000 1.094 3 Q CA 0.126 55.927 55.803 -0.004 0.000 1.018 3 Q CB 0.781 29.516 28.738 -0.005 0.000 1.292 3 Q HN 0.665 nan 8.270 nan 0.000 0.588 4 Q N -0.920 118.878 119.800 -0.004 0.000 2.245 4 Q HA 0.209 4.549 4.340 0.000 0.000 0.250 4 Q C -0.617 175.381 176.000 -0.003 0.000 0.830 4 Q CA 0.039 55.840 55.803 -0.003 0.000 0.950 4 Q CB 0.961 29.697 28.738 -0.003 0.000 1.124 4 Q HN 0.645 nan 8.270 nan 0.000 0.502 5 N N 0.512 119.209 118.700 -0.004 0.000 2.369 5 N HA 0.106 4.846 4.740 0.000 0.000 0.287 5 N C -1.613 173.894 175.510 -0.005 0.000 1.067 5 N CA -0.492 52.556 53.050 -0.004 0.000 0.888 5 N CB 1.756 40.241 38.487 -0.004 0.000 1.616 5 N HN -0.123 nan 8.380 nan 0.000 0.482 6 K N 2.992 123.390 120.400 -0.004 0.000 2.367 6 K HA 0.064 4.384 4.320 0.000 0.000 0.275 6 K C -2.136 174.460 176.600 -0.006 0.000 1.125 6 K CA -0.719 55.565 56.287 -0.005 0.000 1.133 6 K CB 0.017 32.514 32.500 -0.004 0.000 0.875 6 K HN 0.300 nan 8.250 nan 0.000 0.467 7 P HA -0.086 nan 4.420 nan 0.000 0.258 7 P C -0.416 176.879 177.300 -0.008 0.000 1.187 7 P CA 0.171 63.266 63.100 -0.008 0.000 0.767 7 P CB 0.674 32.368 31.700 -0.010 0.000 0.770 8 T N 2.975 117.524 114.554 -0.008 0.000 2.934 8 T HA -0.072 4.278 4.350 0.000 0.000 0.321 8 T C 1.823 176.517 174.700 -0.009 0.000 1.080 8 T CA -0.058 62.038 62.100 -0.007 0.000 1.132 8 T CB 0.362 69.226 68.868 -0.007 0.000 1.039 8 T HN 0.453 nan 8.240 nan 0.000 0.543 9 R N 2.908 123.404 120.500 -0.008 0.000 2.103 9 R HA -0.109 4.231 4.340 0.000 0.000 0.242 9 R C 2.558 178.852 176.300 -0.010 0.000 1.142 9 R CA 2.007 58.102 56.100 -0.009 0.000 0.960 9 R CB -1.178 29.118 30.300 -0.007 0.000 0.858 9 R HN 0.552 nan 8.270 nan 0.000 0.439 10 S N 1.087 116.781 115.700 -0.009 0.000 2.359 10 S HA -0.231 4.239 4.470 0.000 0.000 0.223 10 S C 1.932 176.523 174.600 -0.015 0.000 1.039 10 S CA 1.930 60.124 58.200 -0.010 0.000 1.042 10 S CB -0.246 62.949 63.200 -0.008 0.000 0.915 10 S HN 0.419 nan 8.310 nan 0.000 0.439 11 K N 1.718 122.109 120.400 -0.015 0.000 2.059 11 K HA -0.155 4.165 4.320 0.000 0.000 0.212 11 K C 2.252 178.837 176.600 -0.026 0.000 1.050 11 K CA 2.021 58.296 56.287 -0.020 0.000 0.927 11 K CB -0.713 31.777 32.500 -0.016 0.000 0.714 11 K HN 0.454 nan 8.250 nan 0.000 0.447 12 R N -0.530 119.957 120.500 -0.022 0.000 2.122 12 R HA -0.164 4.176 4.340 0.000 0.000 0.236 12 R C 2.249 178.531 176.300 -0.030 0.000 1.129 12 R CA 2.332 58.417 56.100 -0.024 0.000 0.925 12 R CB -1.188 29.101 30.300 -0.017 0.000 0.850 12 R HN 0.391 nan 8.270 nan 0.000 0.431 13 G N 0.878 109.662 108.800 -0.026 0.000 2.476 13 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 13 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 13 G C 1.557 176.431 174.900 -0.043 0.000 1.164 13 G CA 1.192 46.275 45.100 -0.028 0.000 0.768 13 G HN 0.335 nan 8.290 nan 0.000 0.560 14 M N -0.161 119.412 119.600 -0.045 0.000 2.337 14 M HA -0.104 4.376 4.480 0.000 0.000 0.261 14 M C 2.493 178.722 176.300 -0.119 0.000 1.067 14 M CA 1.388 56.649 55.300 -0.065 0.000 1.074 14 M CB -0.249 32.322 32.600 -0.048 0.000 1.395 14 M HN 0.254 nan 8.290 nan 0.000 0.431 15 R N 0.384 120.825 120.500 -0.099 0.000 2.173 15 R HA 0.006 4.346 4.340 0.000 0.000 0.208 15 R C 1.751 177.975 176.300 -0.126 0.000 1.035 15 R CA 0.644 56.672 56.100 -0.121 0.000 1.004 15 R CB 0.212 30.468 30.300 -0.073 0.000 0.917 15 R HN 0.242 nan 8.270 nan 0.000 0.462 16 R N 0.293 120.741 120.500 -0.086 0.000 2.310 16 R HA 0.033 4.373 4.340 0.000 0.000 0.202 16 R C 1.902 178.171 176.300 -0.052 0.000 0.933 16 R CA 0.597 56.663 56.100 -0.057 0.000 1.054 16 R CB 0.294 30.575 30.300 -0.031 0.000 0.985 16 R HN 0.279 nan 8.270 nan 0.000 0.489 17 S N 0.918 116.558 115.700 -0.100 0.000 2.482 17 S HA -0.252 4.218 4.470 0.000 0.000 0.226 17 S C 1.565 176.214 174.600 0.082 0.000 1.048 17 S CA 1.295 59.474 58.200 -0.036 0.000 1.158 17 S CB -0.730 62.406 63.200 -0.106 0.000 1.130 17 S HN 0.354 nan 8.310 nan 0.000 0.413 18 H N 1.835 120.904 119.070 -0.002 0.000 2.518 18 H HA 0.111 4.667 4.556 0.000 0.000 0.292 18 H C 0.867 176.194 175.328 -0.002 0.000 1.068 18 H CA 1.076 57.123 56.048 -0.002 0.000 1.275 18 H CB -1.180 28.581 29.762 -0.002 0.000 1.375 18 H HN 0.458 nan 8.280 nan 0.000 0.563 19 D N 0.751 121.194 120.400 0.071 0.000 2.355 19 D HA 0.169 4.809 4.640 0.000 0.000 0.253 19 D C 0.815 177.135 176.300 0.032 0.000 1.187 19 D CA 0.236 54.258 54.000 0.036 0.000 0.900 19 D CB -0.338 40.463 40.800 0.001 0.000 0.915 19 D HN 0.406 nan 8.370 nan 0.000 0.516 20 A N -0.319 122.529 122.820 0.047 0.000 2.240 20 A HA 0.597 4.917 4.320 0.000 0.000 0.292 20 A C 0.181 177.780 177.584 0.026 0.000 1.121 20 A CA -0.482 51.574 52.037 0.032 0.000 0.851 20 A CB 0.696 19.718 19.000 0.037 0.000 1.167 20 A HN 0.221 nan 8.150 nan 0.000 0.503 21 L N -1.074 120.160 121.223 0.018 0.000 2.376 21 L HA 0.657 4.997 4.340 0.000 0.000 0.267 21 L C 0.390 177.266 176.870 0.011 0.000 1.035 21 L CA -0.386 54.462 54.840 0.013 0.000 0.800 21 L CB 2.100 44.164 42.059 0.009 0.000 1.290 21 L HN 0.794 nan 8.230 nan 0.000 0.462 22 T N -0.354 114.204 114.554 0.007 0.000 2.903 22 T HA 0.656 5.006 4.350 0.000 0.000 0.299 22 T C 0.017 174.718 174.700 0.003 0.000 1.093 22 T CA 0.047 62.149 62.100 0.004 0.000 1.002 22 T CB 1.648 70.516 68.868 0.001 0.000 1.127 22 T HN 0.697 nan 8.240 nan 0.000 0.488 23 A N 1.790 124.612 122.820 0.003 0.000 3.141 23 A HA 0.480 4.800 4.320 0.000 0.000 0.158 23 A C 1.209 178.794 177.584 0.002 0.000 1.606 23 A CA 1.216 53.255 52.037 0.003 0.000 1.052 23 A CB -0.781 18.221 19.000 0.004 0.000 1.645 23 A HN 1.551 nan 8.150 nan 0.000 0.778 24 V N -5.001 114.914 119.914 0.002 0.000 3.544 24 V HA 0.298 4.418 4.120 0.000 0.000 0.298 24 V C 0.590 176.684 176.094 0.001 0.000 1.580 24 V CA 1.063 63.364 62.300 0.001 0.000 1.122 24 V CB -0.976 30.849 31.823 0.004 0.000 0.951 24 V HN 2.060 nan 8.190 nan 0.000 0.448 25 T N -2.161 112.395 114.554 0.003 0.000 4.093 25 T HA -0.307 4.043 4.350 0.000 0.000 0.334 25 T C 0.378 175.084 174.700 0.010 0.000 0.773 25 T CA 1.230 63.333 62.100 0.005 0.000 1.900 25 T CB -2.849 66.020 68.868 0.001 0.000 1.911 25 T HN 2.223 nan 8.240 nan 0.000 0.844 26 S N -0.778 114.929 115.700 0.012 0.000 3.547 26 S HA 0.043 4.513 4.470 0.000 0.000 0.832 26 S C 0.220 174.833 174.600 0.022 0.000 1.254 26 S CA 0.363 58.574 58.200 0.019 0.000 0.991 26 S CB -0.650 62.563 63.200 0.022 0.000 0.544 26 S HN 1.784 nan 8.310 nan 0.000 0.369 27 L N 0.247 121.487 121.223 0.028 0.000 2.836 27 L HA 1.033 5.373 4.340 0.000 0.000 0.216 27 L C 0.815 177.725 176.870 0.068 0.000 1.861 27 L CA -0.210 54.647 54.840 0.027 0.000 2.145 27 L CB 0.135 42.191 42.059 -0.006 0.000 2.671 27 L HN 0.543 nan 8.230 nan 0.000 0.594 28 S N -2.057 113.709 115.700 0.110 0.000 2.811 28 S HA 0.828 5.298 4.470 0.000 0.000 0.311 28 S C -1.541 173.297 174.600 0.396 0.000 1.152 28 S CA -0.300 58.035 58.200 0.225 0.000 0.864 28 S CB 1.863 65.232 63.200 0.282 0.000 1.226 28 S HN 0.718 nan 8.310 nan 0.000 0.541 29 V N 2.246 122.298 119.914 0.229 0.000 2.524 29 V HA 0.417 4.537 4.120 0.000 0.000 0.297 29 V C -0.852 175.169 176.094 -0.122 0.000 1.035 29 V CA -0.703 61.638 62.300 0.068 0.000 0.867 29 V CB 1.480 33.325 31.823 0.037 0.000 1.004 29 V HN 0.964 nan 8.190 nan 0.000 0.426 30 D N 4.594 124.762 120.400 -0.386 0.000 2.429 30 D HA 0.023 4.663 4.640 0.000 0.000 0.233 30 D C 1.083 177.301 176.300 -0.138 0.000 1.202 30 D CA 0.639 54.463 54.000 -0.294 0.000 0.879 30 D CB 1.166 41.793 40.800 -0.287 0.000 1.212 30 D HN 0.712 nan 8.370 nan 0.000 0.465 31 K N 0.259 120.606 120.400 -0.088 0.000 2.099 31 K HA -0.010 4.310 4.320 0.000 0.000 0.203 31 K C 2.006 178.586 176.600 -0.032 0.000 1.047 31 K CA 0.834 57.090 56.287 -0.052 0.000 0.963 31 K CB -0.186 32.290 32.500 -0.040 0.000 0.759 31 K HN 0.334 nan 8.250 nan 0.000 0.451 32 T N 1.054 115.613 114.554 0.009 0.000 2.897 32 T HA -0.098 4.252 4.350 0.000 0.000 0.271 32 T C 0.651 175.359 174.700 0.014 0.000 1.084 32 T CA 1.254 63.401 62.100 0.078 0.000 1.123 32 T CB -0.241 68.765 68.868 0.230 0.000 0.865 32 T HN 0.368 nan 8.240 nan 0.000 0.496 33 S N -0.151 115.472 115.700 -0.128 0.000 2.592 33 S HA 0.542 5.012 4.470 0.000 0.000 0.275 33 S C -0.343 174.122 174.600 -0.225 0.000 1.169 33 S CA -0.993 57.039 58.200 -0.280 0.000 0.958 33 S CB 1.388 64.127 63.200 -0.768 0.000 1.095 33 S HN 0.259 nan 8.310 nan 0.000 0.471 34 G N 2.430 111.138 108.800 -0.154 0.000 2.389 34 G HA2 0.506 4.466 3.960 0.000 0.000 0.287 34 G HA3 0.506 4.466 3.960 0.000 0.000 0.287 34 G C -0.262 174.573 174.900 -0.108 0.000 1.126 34 G CA -0.413 44.624 45.100 -0.105 0.000 1.073 34 G HN 0.865 nan 8.290 nan 0.000 0.429 35 E N 1.757 121.903 120.200 -0.089 0.000 2.347 35 E HA 0.233 4.583 4.350 0.000 0.000 0.285 35 E C -1.179 175.438 176.600 0.029 0.000 0.925 35 E CA -1.219 55.151 56.400 -0.050 0.000 0.779 35 E CB 1.494 31.138 29.700 -0.093 0.000 1.233 35 E HN 0.125 nan 8.360 nan 0.000 0.414 36 K N 3.061 123.490 120.400 0.050 0.000 2.315 36 K HA 0.006 4.326 4.320 0.000 0.000 0.281 36 K C -0.614 176.080 176.600 0.156 0.000 1.086 36 K CA 0.349 56.691 56.287 0.092 0.000 1.042 36 K CB -0.222 32.310 32.500 0.054 0.000 0.949 36 K HN 0.535 nan 8.250 nan 0.000 0.450 37 H N 3.450 122.547 119.070 0.045 0.000 2.690 37 H HA 0.296 4.852 4.556 0.000 0.000 0.368 37 H C -1.004 174.394 175.328 0.116 0.000 1.150 37 H CA -1.069 55.025 56.048 0.076 0.000 1.174 37 H CB 0.749 30.568 29.762 0.094 0.000 1.684 37 H HN 0.410 nan 8.280 nan 0.000 0.538 38 L N 3.630 124.721 121.223 -0.219 0.000 2.455 38 L HA 0.136 4.476 4.340 0.000 0.000 0.272 38 L C 0.862 177.487 176.870 -0.408 0.000 1.174 38 L CA -0.356 54.392 54.840 -0.153 0.000 0.869 38 L CB 0.295 42.451 42.059 0.162 0.000 1.130 38 L HN 0.537 nan 8.230 nan 0.000 0.474 39 R N 3.203 123.551 120.500 -0.252 0.000 2.537 39 R HA -0.074 4.266 4.340 0.000 0.000 0.281 39 R C 0.302 176.609 176.300 0.013 0.000 0.988 39 R CA 0.456 56.511 56.100 -0.075 0.000 1.077 39 R CB -0.148 30.224 30.300 0.121 0.000 0.932 39 R HN 0.772 nan 8.270 nan 0.000 0.409 40 H N -1.587 117.485 119.070 0.003 0.000 3.642 40 H HA -0.201 4.355 4.556 0.000 0.000 0.185 40 H C -0.460 174.851 175.328 -0.028 0.000 0.992 40 H CA 1.966 58.071 56.048 0.095 0.000 1.216 40 H CB -1.806 27.881 29.762 -0.126 0.000 1.055 40 H HN 0.917 nan 8.280 nan 0.000 0.351 41 H N -2.476 116.579 119.070 -0.024 0.000 3.112 41 H HA 0.406 4.962 4.556 0.000 0.000 0.347 41 H C -0.393 174.828 175.328 -0.178 0.000 1.188 41 H CA -1.338 54.464 56.048 -0.410 0.000 1.240 41 H CB 1.126 30.748 29.762 -0.234 0.000 1.920 41 H HN -0.053 nan 8.280 nan 0.000 0.535 42 I N 2.740 123.214 120.570 -0.159 0.000 2.907 42 I HA -0.248 3.922 4.170 0.000 0.000 0.201 42 I C 1.574 177.794 176.117 0.172 0.000 0.920 42 I CA 1.403 62.719 61.300 0.027 0.000 2.606 42 I CB -1.002 36.969 38.000 -0.048 0.000 0.713 42 I HN 0.979 nan 8.210 nan 0.000 0.360 43 T N 2.920 117.625 114.554 0.253 0.000 2.801 43 T HA 0.473 4.823 4.350 0.000 0.000 0.324 43 T C 1.031 175.815 174.700 0.139 0.000 1.088 43 T CA -0.055 62.189 62.100 0.241 0.000 0.975 43 T CB 0.606 69.582 68.868 0.181 0.000 1.316 43 T HN 0.757 nan 8.240 nan 0.000 0.533 44 A N 0.613 123.495 122.820 0.103 0.000 2.324 44 A HA 0.333 4.653 4.320 0.000 0.000 0.240 44 A C 0.651 178.276 177.584 0.067 0.000 1.347 44 A CA 0.639 52.713 52.037 0.061 0.000 1.036 44 A CB -1.433 17.590 19.000 0.038 0.000 0.917 44 A HN 0.931 nan 8.150 nan 0.000 0.519 45 D N -4.584 115.881 120.400 0.109 0.000 2.034 45 D HA 0.114 4.754 4.640 0.000 0.000 0.239 45 D C 1.022 177.409 176.300 0.145 0.000 1.437 45 D CA 0.614 54.690 54.000 0.126 0.000 1.115 45 D CB -0.457 40.436 40.800 0.156 0.000 2.733 45 D HN 0.316 nan 8.370 nan 0.000 0.258 46 G N -1.383 107.566 108.800 0.248 0.000 3.912 46 G HA2 0.208 4.168 3.960 0.000 0.000 0.203 46 G HA3 0.208 4.168 3.960 0.000 0.000 0.203 46 G C -0.778 174.185 174.900 0.105 0.000 1.112 46 G CA -0.446 44.730 45.100 0.126 0.000 0.871 46 G HN 0.112 nan 8.290 nan 0.000 0.549 47 Y N -0.380 119.957 120.300 0.061 0.000 2.392 47 Y HA 0.672 5.222 4.550 0.000 0.000 0.323 47 Y C 0.865 176.870 175.900 0.175 0.000 1.291 47 Y CA -0.692 57.455 58.100 0.078 0.000 1.345 47 Y CB 0.829 39.303 38.460 0.023 0.000 1.320 47 Y HN 0.119 nan 8.280 nan 0.000 0.518 48 Y N -0.673 119.720 120.300 0.155 0.000 2.438 48 Y HA 0.286 4.836 4.550 0.000 0.000 0.090 48 Y C 1.039 176.969 175.900 0.050 0.000 0.963 48 Y CA -0.421 57.752 58.100 0.121 0.000 1.803 48 Y CB 0.503 39.027 38.460 0.107 0.000 1.117 48 Y HN 0.323 nan 8.280 nan 0.000 0.195 49 R N 1.813 122.073 120.500 -0.400 0.000 2.388 49 R HA 0.359 4.699 4.340 0.000 0.000 0.247 49 R C -0.143 176.042 176.300 -0.191 0.000 0.931 49 R CA 0.581 56.402 56.100 -0.465 0.000 1.082 49 R CB 1.063 30.911 30.300 -0.753 0.000 1.135 49 R HN 0.627 nan 8.270 nan 0.000 0.525 50 G N 0.628 109.393 108.800 -0.058 0.000 2.332 50 G HA2 -0.082 3.878 3.960 0.000 0.000 0.265 50 G HA3 -0.082 3.878 3.960 0.000 0.000 0.265 50 G C -0.993 173.910 174.900 0.005 0.000 1.329 50 G CA -0.665 44.434 45.100 -0.002 0.000 0.949 50 G HN 0.124 nan 8.290 nan 0.000 0.476 51 R N -0.409 120.066 120.500 -0.041 0.000 3.376 51 R HA -0.262 4.078 4.340 0.000 0.000 0.633 51 R C 0.134 176.229 176.300 -0.340 0.000 0.241 51 R CA 1.545 57.569 56.100 -0.126 0.000 1.946 51 R CB -1.189 29.060 30.300 -0.086 0.000 0.816 51 R HN 1.310 nan 8.270 nan 0.000 0.639 52 K N 0.874 121.063 120.400 -0.352 0.000 2.956 52 K HA 0.195 4.515 4.320 0.000 0.000 0.239 52 K C -0.590 175.872 176.600 -0.230 0.000 1.253 52 K CA 0.036 56.001 56.287 -0.536 0.000 0.963 52 K CB 0.694 32.683 32.500 -0.852 0.000 1.297 52 K HN 0.490 nan 8.250 nan 0.000 0.566 53 V N 1.123 120.975 119.914 -0.103 0.000 2.637 53 V HA 0.483 4.603 4.120 0.000 0.000 0.296 53 V C 0.376 176.453 176.094 -0.028 0.000 1.046 53 V CA -0.234 62.043 62.300 -0.038 0.000 1.066 53 V CB -0.086 31.747 31.823 0.016 0.000 0.968 53 V HN 0.716 nan 8.190 nan 0.000 0.483 54 I N 1.128 121.684 120.570 -0.023 0.000 8.504 54 I HA -0.034 4.136 4.170 0.000 0.000 0.126 54 I C 0.556 176.665 176.117 -0.012 0.000 1.858 54 I CA 0.568 61.862 61.300 -0.011 0.000 2.037 54 I CB -1.270 36.731 38.000 0.002 0.000 3.843 54 I HN 1.247 nan 8.210 nan 0.000 0.169 55 A N 5.605 128.421 122.820 -0.007 0.000 2.495 55 A HA 0.644 4.964 4.320 0.000 0.000 0.260 55 A C 0.616 178.209 177.584 0.014 0.000 1.608 55 A CA 0.611 52.647 52.037 -0.001 0.000 0.834 55 A CB 0.073 19.072 19.000 -0.002 0.000 1.526 55 A HN 1.047 nan 8.150 nan 0.000 0.578 56 K N 0.000 120.410 120.400 0.017 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 0.022 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