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 2qbk_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 0.001 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 2.373 122.287 119.914 0.001 0.000 3.126 2 V HA 0.642 4.762 4.120 -0.000 0.000 0.314 2 V C 0.490 176.584 176.094 0.001 0.000 1.138 2 V CA -0.741 61.560 62.300 0.001 0.000 1.034 2 V CB 1.881 33.704 31.823 0.001 0.000 1.075 2 V HN 1.156 nan 8.190 nan 0.000 0.442 3 Q N 1.007 120.808 119.800 0.001 0.000 2.584 3 Q HA 0.251 4.591 4.340 -0.000 0.000 0.218 3 Q C -0.121 175.879 176.000 0.001 0.000 1.079 3 Q CA -0.040 55.764 55.803 0.002 0.000 1.008 3 Q CB 0.918 29.657 28.738 0.002 0.000 1.267 3 Q HN 0.725 nan 8.270 nan 0.000 0.586 4 Q N -0.293 119.508 119.800 0.002 0.000 2.164 4 Q HA 0.246 4.586 4.340 -0.000 0.000 0.226 4 Q C -0.972 175.029 176.000 0.001 0.000 0.813 4 Q CA -0.027 55.777 55.803 0.001 0.000 0.978 4 Q CB 0.846 29.584 28.738 0.001 0.000 1.149 4 Q HN 0.710 nan 8.270 nan 0.000 0.489 5 N N 0.154 118.855 118.700 0.002 0.000 2.516 5 N HA 0.077 4.817 4.740 -0.000 0.000 0.268 5 N C -1.768 173.743 175.510 0.002 0.000 1.096 5 N CA -0.607 52.444 53.050 0.002 0.000 0.954 5 N CB 1.584 40.072 38.487 0.002 0.000 1.676 5 N HN -0.111 nan 8.380 nan 0.000 0.490 6 K N 2.739 123.140 120.400 0.002 0.000 2.361 6 K HA 0.166 4.486 4.320 -0.000 0.000 0.283 6 K C -2.191 174.411 176.600 0.002 0.000 1.078 6 K CA -0.887 55.401 56.287 0.002 0.000 1.041 6 K CB 0.072 32.572 32.500 0.002 0.000 0.932 6 K HN 0.274 nan 8.250 nan 0.000 0.462 7 P HA -0.073 nan 4.420 nan 0.000 0.256 7 P C -0.305 176.997 177.300 0.003 0.000 1.189 7 P CA 0.181 63.283 63.100 0.003 0.000 0.808 7 P CB 0.587 32.290 31.700 0.004 0.000 0.793 8 T N 2.735 117.290 114.554 0.003 0.000 2.854 8 T HA -0.100 4.250 4.350 -0.000 0.000 0.336 8 T C 1.862 176.563 174.700 0.002 0.000 1.095 8 T CA -0.003 62.098 62.100 0.002 0.000 1.118 8 T CB 0.437 69.306 68.868 0.002 0.000 1.025 8 T HN 0.442 nan 8.240 nan 0.000 0.549 9 R N 2.109 122.609 120.500 0.001 0.000 2.091 9 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 9 R C 2.621 178.921 176.300 -0.000 0.000 1.136 9 R CA 1.809 57.909 56.100 0.000 0.000 0.959 9 R CB -1.216 29.084 30.300 -0.000 0.000 0.856 9 R HN 0.542 nan 8.270 nan 0.000 0.437 10 S N 1.206 116.906 115.700 -0.000 0.000 2.369 10 S HA -0.245 4.225 4.470 -0.000 0.000 0.225 10 S C 1.902 176.503 174.600 0.000 0.000 1.043 10 S CA 2.061 60.260 58.200 -0.001 0.000 1.074 10 S CB -0.255 62.945 63.200 -0.001 0.000 0.962 10 S HN 0.379 nan 8.310 nan 0.000 0.433 11 K N 1.629 122.030 120.400 0.003 0.000 2.032 11 K HA -0.179 4.141 4.320 -0.000 0.000 0.218 11 K C 2.249 178.853 176.600 0.007 0.000 1.054 11 K CA 2.180 58.471 56.287 0.006 0.000 0.941 11 K CB -0.843 31.660 32.500 0.006 0.000 0.720 11 K HN 0.422 nan 8.250 nan 0.000 0.449 12 R N -0.593 119.911 120.500 0.005 0.000 2.143 12 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 12 R C 2.240 178.543 176.300 0.005 0.000 1.126 12 R CA 2.460 58.564 56.100 0.006 0.000 0.927 12 R CB -1.271 29.031 30.300 0.004 0.000 0.860 12 R HN 0.436 nan 8.270 nan 0.000 0.433 13 G N 0.850 109.650 108.800 -0.000 0.000 2.513 13 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 13 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 13 G C 1.565 176.459 174.900 -0.009 0.000 1.160 13 G CA 1.415 46.511 45.100 -0.006 0.000 0.767 13 G HN 0.365 nan 8.290 nan 0.000 0.571 14 M N -0.397 119.200 119.600 -0.005 0.000 2.144 14 M HA -0.081 4.399 4.480 -0.000 0.000 0.260 14 M C 2.606 178.918 176.300 0.020 0.000 1.067 14 M CA 1.505 56.804 55.300 -0.002 0.000 1.095 14 M CB -0.348 32.257 32.600 0.008 0.000 1.365 14 M HN 0.193 nan 8.290 nan 0.000 0.406 15 R N 0.468 120.985 120.500 0.029 0.000 2.115 15 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 15 R C 1.734 178.067 176.300 0.055 0.000 1.100 15 R CA 1.069 57.199 56.100 0.050 0.000 0.980 15 R CB 0.117 30.437 30.300 0.033 0.000 0.875 15 R HN 0.283 nan 8.270 nan 0.000 0.445 16 R N 0.068 120.583 120.500 0.024 0.000 2.335 16 R HA 0.031 4.371 4.340 -0.000 0.000 0.223 16 R C 1.870 178.164 176.300 -0.009 0.000 0.940 16 R CA 0.508 56.617 56.100 0.017 0.000 1.086 16 R CB 0.336 30.640 30.300 0.006 0.000 1.073 16 R HN 0.285 nan 8.270 nan 0.000 0.504 17 S N 0.482 116.157 115.700 -0.043 0.000 2.354 17 S HA -0.206 4.264 4.470 -0.000 0.000 0.219 17 S C 1.639 176.117 174.600 -0.203 0.000 1.035 17 S CA 0.934 59.034 58.200 -0.167 0.000 1.037 17 S CB -0.481 62.538 63.200 -0.303 0.000 0.956 17 S HN 0.431 nan 8.310 nan 0.000 0.428 18 H N 1.516 120.586 119.070 -0.001 0.000 2.529 18 H HA 0.130 4.686 4.556 -0.000 0.000 0.277 18 H C 0.199 175.527 175.328 -0.001 0.000 0.999 18 H CA 0.990 57.038 56.048 -0.001 0.000 1.256 18 H CB -0.426 29.335 29.762 -0.001 0.000 1.402 18 H HN 0.441 nan 8.280 nan 0.000 0.566 19 D N 1.457 121.914 120.400 0.095 0.000 2.826 19 D HA 0.202 4.842 4.640 -0.000 0.000 0.247 19 D C 0.510 176.827 176.300 0.028 0.000 1.238 19 D CA 0.079 54.112 54.000 0.055 0.000 0.894 19 D CB -0.339 40.486 40.800 0.041 0.000 1.100 19 D HN 0.318 nan 8.370 nan 0.000 0.453 20 A N -0.112 122.723 122.820 0.026 0.000 2.299 20 A HA 0.655 4.975 4.320 -0.000 0.000 0.332 20 A C 0.092 177.685 177.584 0.015 0.000 1.131 20 A CA -0.636 51.408 52.037 0.011 0.000 0.844 20 A CB 1.094 20.092 19.000 -0.003 0.000 1.251 20 A HN 0.215 nan 8.150 nan 0.000 0.486 21 L N -0.035 121.193 121.223 0.009 0.000 2.454 21 L HA 0.513 4.853 4.340 -0.000 0.000 0.256 21 L C 0.833 177.708 176.870 0.010 0.000 1.136 21 L CA -0.263 54.583 54.840 0.010 0.000 0.804 21 L CB 1.529 43.592 42.059 0.007 0.000 1.181 21 L HN 0.783 nan 8.230 nan 0.000 0.469 22 T N -0.219 114.341 114.554 0.010 0.000 2.932 22 T HA 0.653 5.003 4.350 -0.000 0.000 0.289 22 T C 0.234 174.940 174.700 0.008 0.000 1.039 22 T CA -0.076 62.029 62.100 0.010 0.000 1.024 22 T CB 1.640 70.514 68.868 0.010 0.000 1.090 22 T HN 0.675 nan 8.240 nan 0.000 0.496 23 A N 1.595 124.420 122.820 0.008 0.000 2.847 23 A HA 0.410 4.730 4.320 -0.000 0.000 0.194 23 A C 1.348 178.938 177.584 0.010 0.000 1.893 23 A CA 1.184 53.227 52.037 0.009 0.000 0.983 23 A CB -0.815 18.190 19.000 0.009 0.000 1.762 23 A HN 1.489 nan 8.150 nan 0.000 0.802 24 V N -5.275 114.647 119.914 0.012 0.000 3.432 24 V HA 0.296 4.416 4.120 -0.000 0.000 0.290 24 V C 0.660 176.763 176.094 0.015 0.000 1.591 24 V CA 1.217 63.525 62.300 0.014 0.000 1.069 24 V CB -0.879 30.954 31.823 0.017 0.000 0.892 24 V HN 2.129 nan 8.190 nan 0.000 0.436 25 T N -0.827 113.736 114.554 0.014 0.000 4.040 25 T HA -0.266 4.084 4.350 -0.000 0.000 0.341 25 T C 0.521 175.233 174.700 0.020 0.000 0.758 25 T CA 1.527 63.636 62.100 0.015 0.000 1.893 25 T CB -3.032 65.843 68.868 0.013 0.000 1.886 25 T HN 2.958 nan 8.240 nan 0.000 0.833 26 S N -1.318 114.394 115.700 0.021 0.000 3.400 26 S HA 0.043 4.513 4.470 -0.000 0.000 0.854 26 S C 0.122 174.741 174.600 0.031 0.000 1.167 26 S CA 0.575 58.790 58.200 0.025 0.000 0.985 26 S CB -1.274 61.941 63.200 0.025 0.000 0.666 26 S HN 2.085 nan 8.310 nan 0.000 0.276 27 L N 1.129 122.373 121.223 0.035 0.000 2.664 27 L HA 1.047 5.387 4.340 -0.000 0.000 0.166 27 L C 1.064 177.963 176.870 0.047 0.000 1.824 27 L CA 0.236 55.098 54.840 0.036 0.000 3.021 27 L CB -0.357 41.724 42.059 0.036 0.000 2.992 27 L HN 1.140 nan 8.230 nan 0.000 0.755 28 S N -2.315 113.425 115.700 0.067 0.000 2.588 28 S HA 0.721 5.191 4.470 -0.000 0.000 0.269 28 S C -1.708 173.060 174.600 0.279 0.000 1.157 28 S CA -0.360 57.919 58.200 0.132 0.000 0.824 28 S CB 1.612 64.879 63.200 0.111 0.000 1.126 28 S HN 0.677 nan 8.310 nan 0.000 0.464 29 V N 1.833 121.881 119.914 0.223 0.000 2.815 29 V HA 0.635 4.755 4.120 -0.000 0.000 0.314 29 V C -0.751 175.376 176.094 0.054 0.000 1.064 29 V CA -0.615 61.769 62.300 0.140 0.000 0.952 29 V CB 1.965 33.819 31.823 0.051 0.000 1.020 29 V HN 1.013 nan 8.190 nan 0.000 0.439 30 D N 2.927 123.244 120.400 -0.137 0.000 2.329 30 D HA 0.304 4.944 4.640 -0.000 0.000 0.246 30 D C 0.827 177.074 176.300 -0.088 0.000 1.111 30 D CA 0.004 53.893 54.000 -0.184 0.000 0.941 30 D CB 1.660 42.285 40.800 -0.291 0.000 1.169 30 D HN 0.597 nan 8.370 nan 0.000 0.441 31 K N 0.431 120.797 120.400 -0.057 0.000 2.137 31 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 31 K C 1.822 178.402 176.600 -0.032 0.000 1.052 31 K CA 0.687 56.952 56.287 -0.037 0.000 0.961 31 K CB -0.012 32.470 32.500 -0.029 0.000 0.741 31 K HN 0.313 nan 8.250 nan 0.000 0.452 32 T N 0.946 115.492 114.554 -0.012 0.000 2.857 32 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 32 T C 0.979 175.638 174.700 -0.069 0.000 1.048 32 T CA 1.169 63.281 62.100 0.020 0.000 1.139 32 T CB -0.001 68.970 68.868 0.171 0.000 0.874 32 T HN 0.365 nan 8.240 nan 0.000 0.455 33 S N -0.405 115.181 115.700 -0.189 0.000 2.595 33 S HA 0.605 5.075 4.470 -0.000 0.000 0.281 33 S C 0.377 174.846 174.600 -0.217 0.000 1.117 33 S CA -0.706 57.325 58.200 -0.282 0.000 0.873 33 S CB 1.789 64.618 63.200 -0.619 0.000 1.108 33 S HN 0.183 nan 8.310 nan 0.000 0.477 34 G N 0.996 109.697 108.800 -0.165 0.000 3.263 34 G HA2 0.255 4.215 3.960 -0.000 0.000 0.246 34 G HA3 0.255 4.215 3.960 -0.000 0.000 0.246 34 G C -0.194 174.635 174.900 -0.118 0.000 0.982 34 G CA -0.265 44.768 45.100 -0.111 0.000 1.897 34 G HN 0.575 nan 8.290 nan 0.000 0.624 35 E N 0.770 120.867 120.200 -0.171 0.000 2.052 35 E HA 0.120 4.470 4.350 -0.000 0.000 0.283 35 E C 0.060 176.631 176.600 -0.048 0.000 1.071 35 E CA -0.254 56.058 56.400 -0.147 0.000 0.851 35 E CB 1.321 30.876 29.700 -0.241 0.000 1.066 35 E HN 0.241 nan 8.360 nan 0.000 0.396 36 K N 4.478 124.891 120.400 0.023 0.000 2.228 36 K HA 0.001 4.321 4.320 -0.000 0.000 0.284 36 K C 0.004 176.711 176.600 0.179 0.000 1.088 36 K CA -0.135 56.212 56.287 0.100 0.000 0.941 36 K CB -0.071 32.462 32.500 0.055 0.000 1.158 36 K HN 0.479 nan 8.250 nan 0.000 0.438 37 H N 2.204 121.300 119.070 0.044 0.000 2.812 37 H HA 0.320 4.876 4.556 -0.000 0.000 0.355 37 H C -0.990 174.396 175.328 0.097 0.000 1.207 37 H CA -1.290 54.794 56.048 0.060 0.000 1.217 37 H CB 0.526 30.338 29.762 0.084 0.000 1.874 37 H HN 0.335 nan 8.280 nan 0.000 0.581 38 L N 1.879 123.041 121.223 -0.102 0.000 2.380 38 L HA 0.218 4.558 4.340 -0.000 0.000 0.273 38 L C 0.577 177.354 176.870 -0.155 0.000 1.138 38 L CA -0.605 54.203 54.840 -0.053 0.000 0.832 38 L CB 0.372 42.485 42.059 0.090 0.000 1.124 38 L HN 0.502 nan 8.230 nan 0.000 0.454 39 R N 3.337 123.797 120.500 -0.066 0.000 2.537 39 R HA -0.056 4.284 4.340 -0.000 0.000 0.281 39 R C 0.192 176.570 176.300 0.130 0.000 0.988 39 R CA 0.487 56.597 56.100 0.016 0.000 1.077 39 R CB -0.212 30.190 30.300 0.169 0.000 0.932 39 R HN 0.820 nan 8.270 nan 0.000 0.409 40 H N -1.772 117.315 119.070 0.028 0.000 3.642 40 H HA -0.192 4.364 4.556 -0.000 0.000 0.185 40 H C -0.489 174.637 175.328 -0.338 0.000 0.992 40 H CA 1.932 57.991 56.048 0.018 0.000 1.216 40 H CB -1.717 27.933 29.762 -0.186 0.000 1.055 40 H HN 0.932 nan 8.280 nan 0.000 0.351 41 H N -2.255 116.644 119.070 -0.284 0.000 3.079 41 H HA 0.436 4.992 4.556 -0.000 0.000 0.356 41 H C -0.249 174.975 175.328 -0.173 0.000 1.221 41 H CA -1.453 54.331 56.048 -0.441 0.000 1.185 41 H CB 1.316 30.951 29.762 -0.211 0.000 1.882 41 H HN -0.069 nan 8.280 nan 0.000 0.543 42 I N 2.526 123.047 120.570 -0.082 0.000 3.038 42 I HA -0.237 3.933 4.170 -0.000 0.000 0.253 42 I C 1.412 177.627 176.117 0.164 0.000 0.952 42 I CA 1.369 62.701 61.300 0.053 0.000 2.402 42 I CB -0.599 37.397 38.000 -0.006 0.000 0.846 42 I HN 0.966 nan 8.210 nan 0.000 0.376 43 T N 2.383 117.058 114.554 0.202 0.000 2.852 43 T HA 0.618 4.968 4.350 -0.000 0.000 0.281 43 T C 1.162 175.932 174.700 0.116 0.000 0.993 43 T CA -0.149 62.056 62.100 0.174 0.000 0.933 43 T CB 1.331 70.257 68.868 0.097 0.000 1.187 43 T HN 0.661 nan 8.240 nan 0.000 0.559 44 A N 0.212 123.082 122.820 0.084 0.000 2.125 44 A HA 0.046 4.366 4.320 -0.000 0.000 0.219 44 A C 1.244 178.875 177.584 0.079 0.000 1.156 44 A CA 1.571 53.642 52.037 0.058 0.000 0.671 44 A CB -0.924 18.095 19.000 0.032 0.000 0.794 44 A HN 0.935 nan 8.150 nan 0.000 0.459 45 D N -3.736 116.751 120.400 0.146 0.000 2.503 45 D HA 0.392 5.032 4.640 -0.000 0.000 0.218 45 D C 0.806 177.241 176.300 0.225 0.000 1.183 45 D CA 0.611 54.728 54.000 0.195 0.000 0.827 45 D CB 0.188 41.130 40.800 0.238 0.000 1.034 45 D HN 0.528 nan 8.370 nan 0.000 0.510 46 G N -0.399 108.525 108.800 0.206 0.000 2.141 46 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.164 46 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.164 46 G C -0.577 174.310 174.900 -0.022 0.000 1.009 46 G CA -0.672 44.462 45.100 0.056 0.000 0.677 46 G HN 0.205 nan 8.290 nan 0.000 0.508 47 Y N -1.149 119.172 120.300 0.035 0.000 2.596 47 Y HA 0.819 5.369 4.550 -0.000 0.000 0.326 47 Y C 0.817 176.805 175.900 0.147 0.000 1.167 47 Y CA -0.552 57.577 58.100 0.048 0.000 1.246 47 Y CB 1.243 39.690 38.460 -0.021 0.000 1.347 47 Y HN 0.209 nan 8.280 nan 0.000 0.515 48 Y N -0.901 119.479 120.300 0.134 0.000 2.066 48 Y HA 0.295 4.845 4.550 -0.000 0.000 0.158 48 Y C -0.040 175.911 175.900 0.085 0.000 1.862 48 Y CA -0.870 57.305 58.100 0.125 0.000 1.247 48 Y CB 0.538 39.073 38.460 0.125 0.000 2.847 48 Y HN 0.287 nan 8.280 nan 0.000 0.255 49 R N 2.614 122.835 120.500 -0.465 0.000 4.860 49 R HA 0.263 4.603 4.340 -0.000 0.000 0.191 49 R C 0.272 176.482 176.300 -0.150 0.000 1.936 49 R CA 0.758 56.587 56.100 -0.452 0.000 1.609 49 R CB -0.436 29.490 30.300 -0.624 0.000 1.392 49 R HN 0.736 nan 8.270 nan 0.000 0.844 50 G N 1.146 109.930 108.800 -0.027 0.000 2.520 50 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.248 50 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.248 50 G C -0.350 174.599 174.900 0.082 0.000 1.161 50 G CA -0.358 44.767 45.100 0.041 0.000 0.946 50 G HN 0.472 nan 8.290 nan 0.000 0.565 51 R N -0.270 120.250 120.500 0.034 0.000 3.474 51 R HA -0.221 4.119 4.340 -0.000 0.000 0.604 51 R C 0.500 176.723 176.300 -0.129 0.000 0.241 51 R CA 1.733 57.822 56.100 -0.019 0.000 1.863 51 R CB -1.353 28.935 30.300 -0.020 0.000 0.861 51 R HN 1.743 nan 8.270 nan 0.000 0.623 52 K N 0.631 120.887 120.400 -0.241 0.000 2.370 52 K HA 0.117 4.437 4.320 -0.000 0.000 0.315 52 K C -0.762 175.657 176.600 -0.303 0.000 1.589 52 K CA 0.311 56.259 56.287 -0.565 0.000 0.963 52 K CB 0.188 32.185 32.500 -0.838 0.000 1.424 52 K HN 0.460 nan 8.250 nan 0.000 0.467 53 V N 0.557 120.369 119.914 -0.171 0.000 3.083 53 V HA 0.579 4.699 4.120 -0.000 0.000 0.306 53 V C 1.013 177.056 176.094 -0.085 0.000 1.077 53 V CA -0.731 61.519 62.300 -0.085 0.000 1.073 53 V CB 0.336 32.150 31.823 -0.015 0.000 1.081 53 V HN 0.671 nan 8.190 nan 0.000 0.474 54 I N -0.548 119.992 120.570 -0.052 0.000 8.714 54 I HA -0.111 4.059 4.170 -0.000 0.000 0.126 54 I C 0.548 176.637 176.117 -0.047 0.000 1.854 54 I CA 0.516 61.793 61.300 -0.037 0.000 2.050 54 I CB -0.887 37.100 38.000 -0.022 0.000 3.870 54 I HN 1.263 nan 8.210 nan 0.000 0.173 55 A N 5.582 128.383 122.820 -0.033 0.000 2.531 55 A HA 0.436 4.756 4.320 -0.000 0.000 0.236 55 A C 0.735 178.310 177.584 -0.015 0.000 1.062 55 A CA 0.585 52.605 52.037 -0.028 0.000 0.760 55 A CB 0.307 19.296 19.000 -0.018 0.000 0.995 55 A HN 1.034 nan 8.150 nan 0.000 0.501 56 K N 0.000 120.395 120.400 -0.008 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.296 56.287 0.015 0.000 0.000 56 K CB 0.000 32.508 32.500 0.014 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000