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 2qox_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 2.046 121.958 119.914 -0.003 0.000 3.130 2 V HA 0.584 4.704 4.120 0.000 0.000 0.310 2 V C 0.291 176.383 176.094 -0.003 0.000 1.158 2 V CA -0.846 61.452 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 1.175 nan 8.190 nan 0.000 0.436 3 Q N 0.819 120.617 119.800 -0.004 0.000 2.651 3 Q HA 0.283 4.623 4.340 0.000 0.000 0.224 3 Q C 0.062 176.060 176.000 -0.004 0.000 1.094 3 Q CA 0.043 55.844 55.803 -0.004 0.000 1.018 3 Q CB 0.808 29.543 28.738 -0.005 0.000 1.292 3 Q HN 0.656 nan 8.270 nan 0.000 0.588 4 Q N -0.871 118.927 119.800 -0.004 0.000 2.245 4 Q HA 0.206 4.546 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 0.049 55.850 55.803 -0.003 0.000 0.950 4 Q CB 0.940 29.677 28.738 -0.003 0.000 1.124 4 Q HN 0.643 nan 8.270 nan 0.000 0.502 5 N N 0.521 119.219 118.700 -0.004 0.000 2.369 5 N HA 0.102 4.842 4.740 0.000 0.000 0.287 5 N C -1.619 173.888 175.510 -0.005 0.000 1.067 5 N CA -0.487 52.560 53.050 -0.004 0.000 0.888 5 N CB 1.736 40.221 38.487 -0.004 0.000 1.616 5 N HN -0.119 nan 8.380 nan 0.000 0.482 6 K N 3.025 123.422 120.400 -0.004 0.000 2.367 6 K HA 0.057 4.377 4.320 0.000 0.000 0.275 6 K C -2.129 174.467 176.600 -0.006 0.000 1.125 6 K CA -0.694 55.590 56.287 -0.005 0.000 1.133 6 K CB 0.019 32.516 32.500 -0.004 0.000 0.875 6 K HN 0.298 nan 8.250 nan 0.000 0.467 7 P HA -0.086 nan 4.420 nan 0.000 0.258 7 P C -0.444 176.851 177.300 -0.008 0.000 1.187 7 P CA 0.167 63.262 63.100 -0.008 0.000 0.767 7 P CB 0.684 32.378 31.700 -0.010 0.000 0.770 8 T N 3.034 117.583 114.554 -0.008 0.000 2.946 8 T HA -0.062 4.288 4.350 0.000 0.000 0.312 8 T C 1.823 176.517 174.700 -0.009 0.000 1.066 8 T CA -0.095 62.001 62.100 -0.007 0.000 1.138 8 T CB 0.348 69.212 68.868 -0.007 0.000 1.014 8 T HN 0.447 nan 8.240 nan 0.000 0.544 9 R N 3.032 123.527 120.500 -0.008 0.000 2.119 9 R HA -0.121 4.219 4.340 0.000 0.000 0.246 9 R C 2.544 178.838 176.300 -0.010 0.000 1.146 9 R CA 2.036 58.130 56.100 -0.009 0.000 0.962 9 R CB -1.223 29.073 30.300 -0.007 0.000 0.863 9 R HN 0.557 nan 8.270 nan 0.000 0.442 10 S N 1.091 116.785 115.700 -0.009 0.000 2.359 10 S HA -0.237 4.233 4.470 0.000 0.000 0.223 10 S C 1.935 176.526 174.600 -0.015 0.000 1.039 10 S CA 1.964 60.158 58.200 -0.010 0.000 1.042 10 S CB -0.258 62.937 63.200 -0.008 0.000 0.915 10 S HN 0.427 nan 8.310 nan 0.000 0.439 11 K N 1.681 122.072 120.400 -0.015 0.000 2.059 11 K HA -0.161 4.159 4.320 0.000 0.000 0.212 11 K C 2.248 178.833 176.600 -0.025 0.000 1.050 11 K CA 2.019 58.294 56.287 -0.019 0.000 0.927 11 K CB -0.686 31.805 32.500 -0.016 0.000 0.714 11 K HN 0.461 nan 8.250 nan 0.000 0.447 12 R N -0.539 119.948 120.500 -0.021 0.000 2.122 12 R HA -0.157 4.183 4.340 0.000 0.000 0.236 12 R C 2.254 178.536 176.300 -0.030 0.000 1.129 12 R CA 2.309 58.395 56.100 -0.023 0.000 0.925 12 R CB -1.182 29.108 30.300 -0.017 0.000 0.850 12 R HN 0.385 nan 8.270 nan 0.000 0.431 13 G N 0.886 109.671 108.800 -0.025 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 1.183 46.267 45.100 -0.027 0.000 0.768 13 G HN 0.331 nan 8.290 nan 0.000 0.560 14 M N -0.190 119.384 119.600 -0.044 0.000 2.260 14 M HA -0.101 4.379 4.480 0.000 0.000 0.261 14 M C 2.505 178.735 176.300 -0.117 0.000 1.066 14 M CA 1.384 56.645 55.300 -0.064 0.000 1.082 14 M CB -0.238 32.334 32.600 -0.047 0.000 1.388 14 M HN 0.256 nan 8.290 nan 0.000 0.419 15 R N 0.359 120.800 120.500 -0.098 0.000 2.173 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R C 1.777 178.002 176.300 -0.125 0.000 1.035 15 R CA 0.693 56.721 56.100 -0.120 0.000 1.004 15 R CB 0.197 30.453 30.300 -0.073 0.000 0.917 15 R HN 0.236 nan 8.270 nan 0.000 0.462 16 R N 0.356 120.805 120.500 -0.085 0.000 2.310 16 R HA 0.025 4.365 4.340 0.000 0.000 0.202 16 R C 1.905 178.173 176.300 -0.053 0.000 0.933 16 R CA 0.613 56.679 56.100 -0.056 0.000 1.054 16 R CB 0.249 30.531 30.300 -0.030 0.000 0.985 16 R HN 0.288 nan 8.270 nan 0.000 0.489 17 S N 0.951 116.591 115.700 -0.100 0.000 2.523 17 S HA -0.258 4.212 4.470 0.000 0.000 0.226 17 S C 1.557 176.204 174.600 0.077 0.000 1.062 17 S CA 1.325 59.502 58.200 -0.039 0.000 1.207 17 S CB -0.763 62.368 63.200 -0.114 0.000 1.151 17 S HN 0.354 nan 8.310 nan 0.000 0.408 18 H N 1.829 120.898 119.070 -0.002 0.000 2.489 18 H HA 0.093 4.649 4.556 0.000 0.000 0.295 18 H C 0.934 176.260 175.328 -0.002 0.000 1.082 18 H CA 1.108 57.154 56.048 -0.002 0.000 1.295 18 H CB -1.217 28.544 29.762 -0.002 0.000 1.380 18 H HN 0.460 nan 8.280 nan 0.000 0.548 19 D N 0.742 121.184 120.400 0.070 0.000 2.370 19 D HA 0.161 4.801 4.640 0.000 0.000 0.256 19 D C 0.821 177.140 176.300 0.032 0.000 1.197 19 D CA 0.261 54.283 54.000 0.036 0.000 0.922 19 D CB -0.339 40.461 40.800 -0.000 0.000 0.911 19 D HN 0.413 nan 8.370 nan 0.000 0.517 20 A N -0.332 122.516 122.820 0.047 0.000 2.240 20 A HA 0.589 4.909 4.320 0.000 0.000 0.292 20 A C 0.192 177.792 177.584 0.026 0.000 1.121 20 A CA -0.474 51.583 52.037 0.032 0.000 0.851 20 A CB 0.679 19.702 19.000 0.037 0.000 1.167 20 A HN 0.221 nan 8.150 nan 0.000 0.503 21 L N -1.093 120.141 121.223 0.018 0.000 2.376 21 L HA 0.655 4.995 4.340 0.000 0.000 0.267 21 L C 0.387 177.264 176.870 0.011 0.000 1.035 21 L CA -0.388 54.460 54.840 0.013 0.000 0.800 21 L CB 2.102 44.167 42.059 0.010 0.000 1.290 21 L HN 0.792 nan 8.230 nan 0.000 0.462 22 T N -0.359 114.199 114.554 0.007 0.000 2.903 22 T HA 0.656 5.006 4.350 0.000 0.000 0.299 22 T C 0.016 174.718 174.700 0.003 0.000 1.093 22 T CA 0.045 62.147 62.100 0.004 0.000 1.002 22 T CB 1.654 70.522 68.868 0.001 0.000 1.127 22 T HN 0.696 nan 8.240 nan 0.000 0.488 23 A N 1.786 124.608 122.820 0.003 0.000 3.141 23 A HA 0.481 4.801 4.320 0.000 0.000 0.158 23 A C 1.216 178.802 177.584 0.002 0.000 1.606 23 A CA 1.212 53.251 52.037 0.003 0.000 1.052 23 A CB -0.779 18.223 19.000 0.004 0.000 1.645 23 A HN 1.542 nan 8.150 nan 0.000 0.778 24 V N -5.023 114.893 119.914 0.003 0.000 3.544 24 V HA 0.298 4.418 4.120 0.000 0.000 0.298 24 V C 0.596 176.691 176.094 0.001 0.000 1.580 24 V CA 1.082 63.383 62.300 0.001 0.000 1.122 24 V CB -0.963 30.862 31.823 0.004 0.000 0.951 24 V HN 2.064 nan 8.190 nan 0.000 0.448 25 T N -2.158 112.398 114.554 0.003 0.000 4.093 25 T HA -0.304 4.046 4.350 0.000 0.000 0.334 25 T C 0.372 175.079 174.700 0.010 0.000 0.773 25 T CA 1.207 63.310 62.100 0.005 0.000 1.900 25 T CB -2.862 66.007 68.868 0.002 0.000 1.911 25 T HN 2.223 nan 8.240 nan 0.000 0.844 26 S N -0.765 114.942 115.700 0.012 0.000 3.465 26 S HA 0.049 4.519 4.470 0.000 0.000 0.849 26 S C 0.217 174.831 174.600 0.022 0.000 1.200 26 S CA 0.333 58.544 58.200 0.019 0.000 0.947 26 S CB -0.664 62.550 63.200 0.022 0.000 0.609 26 S HN 1.786 nan 8.310 nan 0.000 0.300 27 L N 0.241 121.481 121.223 0.028 0.000 2.836 27 L HA 1.034 5.374 4.340 0.000 0.000 0.216 27 L C 0.824 177.735 176.870 0.068 0.000 1.861 27 L CA -0.196 54.660 54.840 0.027 0.000 2.145 27 L CB 0.115 42.170 42.059 -0.006 0.000 2.671 27 L HN 0.553 nan 8.230 nan 0.000 0.594 28 S N -2.084 113.684 115.700 0.113 0.000 2.811 28 S HA 0.829 5.299 4.470 0.000 0.000 0.311 28 S C -1.541 173.298 174.600 0.399 0.000 1.152 28 S CA -0.295 58.042 58.200 0.228 0.000 0.864 28 S CB 1.843 65.212 63.200 0.283 0.000 1.226 28 S HN 0.728 nan 8.310 nan 0.000 0.541 29 V N 2.217 122.264 119.914 0.222 0.000 2.524 29 V HA 0.425 4.545 4.120 0.000 0.000 0.297 29 V C -0.869 175.145 176.094 -0.133 0.000 1.035 29 V CA -0.702 61.632 62.300 0.057 0.000 0.867 29 V CB 1.522 33.364 31.823 0.032 0.000 1.004 29 V HN 0.967 nan 8.190 nan 0.000 0.426 30 D N 4.606 124.770 120.400 -0.393 0.000 2.429 30 D HA 0.041 4.681 4.640 0.000 0.000 0.233 30 D C 1.071 177.288 176.300 -0.138 0.000 1.202 30 D CA 0.599 54.421 54.000 -0.296 0.000 0.879 30 D CB 1.210 41.841 40.800 -0.282 0.000 1.212 30 D HN 0.707 nan 8.370 nan 0.000 0.465 31 K N 0.295 120.643 120.400 -0.087 0.000 2.044 31 K HA -0.014 4.306 4.320 0.000 0.000 0.204 31 K C 1.999 178.581 176.600 -0.030 0.000 1.045 31 K CA 0.859 57.115 56.287 -0.051 0.000 0.951 31 K CB -0.209 32.267 32.500 -0.039 0.000 0.738 31 K HN 0.336 nan 8.250 nan 0.000 0.443 32 T N 1.064 115.625 114.554 0.012 0.000 2.869 32 T HA -0.099 4.251 4.350 0.000 0.000 0.270 32 T C 0.605 175.319 174.700 0.023 0.000 1.082 32 T CA 1.250 63.399 62.100 0.082 0.000 1.123 32 T CB -0.257 68.747 68.868 0.226 0.000 0.856 32 T HN 0.375 nan 8.240 nan 0.000 0.499 33 S N -0.228 115.403 115.700 -0.115 0.000 2.584 33 S HA 0.539 5.009 4.470 0.000 0.000 0.280 33 S C -0.365 174.105 174.600 -0.217 0.000 1.162 33 S CA -0.999 57.041 58.200 -0.266 0.000 0.951 33 S CB 1.375 64.133 63.200 -0.737 0.000 1.108 33 S HN 0.251 nan 8.310 nan 0.000 0.464 34 G N 2.339 111.049 108.800 -0.151 0.000 2.396 34 G HA2 0.517 4.477 3.960 0.000 0.000 0.292 34 G HA3 0.517 4.477 3.960 0.000 0.000 0.292 34 G C -0.286 174.550 174.900 -0.107 0.000 1.106 34 G CA -0.438 44.600 45.100 -0.104 0.000 1.055 34 G HN 0.864 nan 8.290 nan 0.000 0.424 35 E N 1.783 121.930 120.200 -0.089 0.000 2.388 35 E HA 0.225 4.575 4.350 0.000 0.000 0.289 35 E C -1.178 175.438 176.600 0.028 0.000 0.944 35 E CA -1.212 55.158 56.400 -0.050 0.000 0.792 35 E CB 1.482 31.127 29.700 -0.093 0.000 1.239 35 E HN 0.131 nan 8.360 nan 0.000 0.412 36 K N 3.077 123.507 120.400 0.049 0.000 2.315 36 K HA -0.000 4.320 4.320 0.000 0.000 0.281 36 K C -0.606 176.088 176.600 0.157 0.000 1.086 36 K CA 0.378 56.720 56.287 0.092 0.000 1.042 36 K CB -0.218 32.314 32.500 0.054 0.000 0.949 36 K HN 0.536 nan 8.250 nan 0.000 0.450 37 H N 3.461 122.558 119.070 0.045 0.000 2.690 37 H HA 0.295 4.851 4.556 0.000 0.000 0.368 37 H C -1.004 174.393 175.328 0.115 0.000 1.150 37 H CA -1.071 55.023 56.048 0.076 0.000 1.174 37 H CB 0.743 30.561 29.762 0.094 0.000 1.684 37 H HN 0.412 nan 8.280 nan 0.000 0.538 38 L N 3.638 124.730 121.223 -0.218 0.000 2.455 38 L HA 0.134 4.474 4.340 0.000 0.000 0.272 38 L C 0.862 177.473 176.870 -0.431 0.000 1.174 38 L CA -0.349 54.396 54.840 -0.158 0.000 0.869 38 L CB 0.293 42.459 42.059 0.178 0.000 1.130 38 L HN 0.534 nan 8.230 nan 0.000 0.474 39 R N 3.202 123.540 120.500 -0.269 0.000 2.537 39 R HA -0.072 4.268 4.340 0.000 0.000 0.281 39 R C 0.308 176.605 176.300 -0.004 0.000 0.988 39 R CA 0.464 56.509 56.100 -0.092 0.000 1.077 39 R CB -0.150 30.217 30.300 0.111 0.000 0.932 39 R HN 0.772 nan 8.270 nan 0.000 0.409 40 H N -1.598 117.473 119.070 0.001 0.000 3.642 40 H HA -0.201 4.355 4.556 0.000 0.000 0.185 40 H C -0.453 174.865 175.328 -0.017 0.000 0.992 40 H CA 1.980 58.088 56.048 0.100 0.000 1.216 40 H CB -1.762 27.930 29.762 -0.116 0.000 1.055 40 H HN 0.918 nan 8.280 nan 0.000 0.351 41 H N -2.443 116.609 119.070 -0.030 0.000 3.094 41 H HA 0.409 4.965 4.556 0.000 0.000 0.346 41 H C -0.381 174.833 175.328 -0.191 0.000 1.238 41 H CA -1.329 54.467 56.048 -0.421 0.000 1.209 41 H CB 1.123 30.741 29.762 -0.239 0.000 1.911 41 H HN -0.051 nan 8.280 nan 0.000 0.540 42 I N 2.699 123.166 120.570 -0.172 0.000 2.907 42 I HA -0.247 3.923 4.170 0.000 0.000 0.201 42 I C 1.543 177.761 176.117 0.168 0.000 0.920 42 I CA 1.404 62.716 61.300 0.019 0.000 2.606 42 I CB -0.973 36.994 38.000 -0.055 0.000 0.713 42 I HN 0.975 nan 8.210 nan 0.000 0.360 43 T N 2.826 117.530 114.554 0.250 0.000 2.753 43 T HA 0.495 4.845 4.350 0.000 0.000 0.309 43 T C 1.038 175.820 174.700 0.136 0.000 1.043 43 T CA -0.091 62.152 62.100 0.239 0.000 0.964 43 T CB 0.679 69.657 68.868 0.183 0.000 1.206 43 T HN 0.755 nan 8.240 nan 0.000 0.528 44 A N 0.594 123.474 122.820 0.100 0.000 2.281 44 A HA 0.308 4.628 4.320 0.000 0.000 0.231 44 A C 0.677 178.300 177.584 0.064 0.000 1.317 44 A CA 0.713 52.785 52.037 0.059 0.000 0.959 44 A CB -1.448 17.574 19.000 0.037 0.000 0.900 44 A HN 0.939 nan 8.150 nan 0.000 0.497 45 D N -4.604 115.860 120.400 0.106 0.000 2.090 45 D HA 0.129 4.769 4.640 0.000 0.000 0.132 45 D C 1.029 177.417 176.300 0.147 0.000 1.489 45 D CA 0.602 54.677 54.000 0.124 0.000 1.067 45 D CB -0.449 40.443 40.800 0.153 0.000 2.840 45 D HN 0.295 nan 8.370 nan 0.000 0.222 46 G N -1.379 107.574 108.800 0.254 0.000 3.912 46 G HA2 0.216 4.176 3.960 0.000 0.000 0.203 46 G HA3 0.216 4.176 3.960 0.000 0.000 0.203 46 G C -0.809 174.159 174.900 0.114 0.000 1.112 46 G CA -0.431 44.749 45.100 0.134 0.000 0.871 46 G HN 0.110 nan 8.290 nan 0.000 0.549 47 Y N -0.407 119.930 120.300 0.062 0.000 2.392 47 Y HA 0.679 5.229 4.550 0.000 0.000 0.323 47 Y C 0.833 176.840 175.900 0.177 0.000 1.291 47 Y CA -0.790 57.358 58.100 0.080 0.000 1.345 47 Y CB 0.875 39.350 38.460 0.025 0.000 1.320 47 Y HN 0.114 nan 8.280 nan 0.000 0.518 48 Y N -0.650 119.744 120.300 0.157 0.000 2.438 48 Y HA 0.289 4.839 4.550 0.000 0.000 0.090 48 Y C 1.026 176.958 175.900 0.053 0.000 0.963 48 Y CA -0.428 57.746 58.100 0.124 0.000 1.803 48 Y CB 0.516 39.041 38.460 0.108 0.000 1.117 48 Y HN 0.323 nan 8.280 nan 0.000 0.195 49 R N 1.816 122.078 120.500 -0.397 0.000 2.388 49 R HA 0.356 4.696 4.340 0.000 0.000 0.247 49 R C -0.155 176.030 176.300 -0.191 0.000 0.931 49 R CA 0.582 56.405 56.100 -0.462 0.000 1.082 49 R CB 1.024 30.873 30.300 -0.752 0.000 1.135 49 R HN 0.628 nan 8.270 nan 0.000 0.525 50 G N 0.612 109.377 108.800 -0.058 0.000 2.332 50 G HA2 -0.081 3.879 3.960 0.000 0.000 0.265 50 G HA3 -0.081 3.879 3.960 0.000 0.000 0.265 50 G C -0.998 173.902 174.900 0.001 0.000 1.329 50 G CA -0.672 44.425 45.100 -0.004 0.000 0.949 50 G HN 0.124 nan 8.290 nan 0.000 0.476 51 R N -0.424 120.048 120.500 -0.045 0.000 3.376 51 R HA -0.261 4.079 4.340 0.000 0.000 0.633 51 R C 0.144 176.234 176.300 -0.349 0.000 0.241 51 R CA 1.550 57.572 56.100 -0.131 0.000 1.946 51 R CB -1.196 29.051 30.300 -0.088 0.000 0.816 51 R HN 1.321 nan 8.270 nan 0.000 0.639 52 K N 0.862 121.047 120.400 -0.357 0.000 2.956 52 K HA 0.194 4.514 4.320 0.000 0.000 0.239 52 K C -0.569 175.893 176.600 -0.229 0.000 1.253 52 K CA 0.053 56.017 56.287 -0.539 0.000 0.963 52 K CB 0.664 32.645 32.500 -0.865 0.000 1.297 52 K HN 0.493 nan 8.250 nan 0.000 0.566 53 V N 1.076 120.930 119.914 -0.101 0.000 2.637 53 V HA 0.472 4.592 4.120 0.000 0.000 0.296 53 V C 0.378 176.456 176.094 -0.027 0.000 1.046 53 V CA -0.208 62.070 62.300 -0.037 0.000 1.066 53 V CB -0.105 31.728 31.823 0.016 0.000 0.968 53 V HN 0.710 nan 8.190 nan 0.000 0.483 54 I N 1.125 121.682 120.570 -0.021 0.000 8.362 54 I HA -0.036 4.134 4.170 0.000 0.000 0.126 54 I C 0.552 176.663 176.117 -0.010 0.000 1.855 54 I CA 0.559 61.853 61.300 -0.009 0.000 2.037 54 I CB -1.278 36.723 38.000 0.003 0.000 3.817 54 I HN 1.251 nan 8.210 nan 0.000 0.169 55 A N 5.616 128.433 122.820 -0.005 0.000 2.495 55 A HA 0.643 4.963 4.320 0.000 0.000 0.260 55 A C 0.618 178.211 177.584 0.015 0.000 1.608 55 A CA 0.611 52.649 52.037 0.001 0.000 0.834 55 A CB 0.077 19.076 19.000 -0.001 0.000 1.526 55 A HN 1.047 nan 8.150 nan 0.000 0.578 56 K N 0.000 120.411 120.400 0.018 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 0.023 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