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 2qbg_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 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 V N 2.244 122.158 119.914 0.001 0.000 3.130 2 V HA 0.613 4.733 4.120 -0.000 0.000 0.310 2 V C 0.217 176.312 176.094 0.002 0.000 1.158 2 V CA -0.848 61.453 62.300 0.001 0.000 1.029 2 V CB 2.049 33.872 31.823 0.001 0.000 1.057 2 V HN 1.108 nan 8.190 nan 0.000 0.436 3 Q N 1.349 121.150 119.800 0.002 0.000 2.364 3 Q HA 0.187 4.527 4.340 -0.000 0.000 0.267 3 Q C 0.272 176.273 176.000 0.002 0.000 0.999 3 Q CA 0.122 55.926 55.803 0.002 0.000 0.886 3 Q CB 1.213 29.953 28.738 0.003 0.000 1.243 3 Q HN 0.774 nan 8.270 nan 0.000 0.415 4 Q N 2.115 121.916 119.800 0.002 0.000 2.297 4 Q HA 0.066 4.406 4.340 -0.000 0.000 0.203 4 Q C -0.442 175.559 176.000 0.002 0.000 0.931 4 Q CA 0.599 56.403 55.803 0.002 0.000 0.885 4 Q CB 0.632 29.371 28.738 0.002 0.000 0.991 4 Q HN 0.760 nan 8.270 nan 0.000 0.498 5 N N 0.272 118.973 118.700 0.002 0.000 2.258 5 N HA 0.153 4.893 4.740 -0.000 0.000 0.299 5 N C -1.737 173.774 175.510 0.002 0.000 1.047 5 N CA -0.556 52.495 53.050 0.002 0.000 0.814 5 N CB 1.643 40.132 38.487 0.002 0.000 1.413 5 N HN -0.075 nan 8.380 nan 0.000 0.478 6 K N 2.691 123.092 120.400 0.002 0.000 2.402 6 K HA 0.106 4.426 4.320 -0.000 0.000 0.279 6 K C -2.183 174.419 176.600 0.002 0.000 1.082 6 K CA -0.895 55.393 56.287 0.002 0.000 1.080 6 K CB 0.089 32.590 32.500 0.001 0.000 0.899 6 K HN 0.293 nan 8.250 nan 0.000 0.469 7 P HA -0.078 nan 4.420 nan 0.000 0.258 7 P C -0.375 176.926 177.300 0.002 0.000 1.187 7 P CA 0.136 63.238 63.100 0.003 0.000 0.767 7 P CB 0.687 32.389 31.700 0.004 0.000 0.770 8 T N 2.680 117.235 114.554 0.002 0.000 2.854 8 T HA -0.081 4.269 4.350 -0.000 0.000 0.336 8 T C 1.700 176.401 174.700 0.001 0.000 1.095 8 T CA -0.083 62.017 62.100 0.001 0.000 1.118 8 T CB 0.428 69.297 68.868 0.001 0.000 1.025 8 T HN 0.486 nan 8.240 nan 0.000 0.549 9 R N 2.134 122.634 120.500 -0.000 0.000 2.237 9 R HA -0.015 4.325 4.340 -0.000 0.000 0.219 9 R C 2.426 178.725 176.300 -0.002 0.000 1.080 9 R CA 1.561 57.661 56.100 -0.001 0.000 0.995 9 R CB -0.607 29.692 30.300 -0.002 0.000 0.875 9 R HN 0.582 nan 8.270 nan 0.000 0.462 10 S N 1.463 117.162 115.700 -0.002 0.000 2.336 10 S HA -0.161 4.309 4.470 -0.000 0.000 0.216 10 S C 2.001 176.599 174.600 -0.003 0.000 1.032 10 S CA 1.130 59.328 58.200 -0.004 0.000 0.973 10 S CB -0.106 63.092 63.200 -0.003 0.000 0.888 10 S HN 0.342 nan 8.310 nan 0.000 0.455 11 K N 1.726 122.126 120.400 0.000 0.000 2.089 11 K HA -0.102 4.218 4.320 -0.000 0.000 0.210 11 K C 2.375 178.978 176.600 0.004 0.000 1.048 11 K CA 1.839 58.128 56.287 0.003 0.000 0.926 11 K CB -0.682 31.821 32.500 0.005 0.000 0.714 11 K HN 0.498 nan 8.250 nan 0.000 0.448 12 R N -0.607 119.894 120.500 0.003 0.000 2.083 12 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 12 R C 2.253 178.553 176.300 -0.001 0.000 1.137 12 R CA 1.962 58.064 56.100 0.003 0.000 0.951 12 R CB -0.928 29.373 30.300 0.002 0.000 0.851 12 R HN 0.406 nan 8.270 nan 0.000 0.434 13 G N 1.009 109.805 108.800 -0.007 0.000 2.440 13 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 13 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 13 G C 1.521 176.406 174.900 -0.026 0.000 1.154 13 G CA 1.094 46.185 45.100 -0.015 0.000 0.767 13 G HN 0.306 nan 8.290 nan 0.000 0.552 14 M N -0.199 119.389 119.600 -0.021 0.000 2.175 14 M HA 0.028 4.508 4.480 -0.000 0.000 0.264 14 M C 2.548 178.835 176.300 -0.022 0.000 1.063 14 M CA 1.299 56.580 55.300 -0.031 0.000 1.119 14 M CB -0.453 32.140 32.600 -0.010 0.000 1.377 14 M HN 0.148 nan 8.290 nan 0.000 0.415 15 R N 1.186 121.693 120.500 0.011 0.000 2.120 15 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 15 R C 1.415 177.743 176.300 0.047 0.000 1.123 15 R CA 1.161 57.289 56.100 0.048 0.000 0.975 15 R CB 0.081 30.402 30.300 0.036 0.000 0.866 15 R HN 0.350 nan 8.270 nan 0.000 0.446 16 R N -0.052 120.450 120.500 0.003 0.000 2.449 16 R HA 0.063 4.403 4.340 -0.000 0.000 0.262 16 R C 1.296 177.561 176.300 -0.058 0.000 1.006 16 R CA 0.435 56.531 56.100 -0.005 0.000 1.104 16 R CB 0.583 30.879 30.300 -0.006 0.000 1.206 16 R HN 0.229 nan 8.270 nan 0.000 0.538 17 S N -0.538 115.072 115.700 -0.151 0.000 2.527 17 S HA -0.033 4.437 4.470 -0.000 0.000 0.222 17 S C 1.164 175.514 174.600 -0.417 0.000 0.985 17 S CA 0.373 58.391 58.200 -0.302 0.000 0.921 17 S CB -0.027 62.923 63.200 -0.416 0.000 0.772 17 S HN 0.421 nan 8.310 nan 0.000 0.529 18 H N 0.203 119.273 119.070 0.000 0.000 2.827 18 H HA 0.296 4.852 4.556 -0.000 0.000 0.269 18 H C 0.371 175.699 175.328 -0.000 0.000 1.031 18 H CA 0.131 56.179 56.048 -0.000 0.000 1.202 18 H CB 0.125 29.887 29.762 -0.000 0.000 1.511 18 H HN 0.371 nan 8.280 nan 0.000 0.517 19 D N 1.565 122.009 120.400 0.073 0.000 2.347 19 D HA 0.047 4.687 4.640 -0.000 0.000 0.215 19 D C 1.165 177.481 176.300 0.026 0.000 0.976 19 D CA 0.143 54.170 54.000 0.047 0.000 0.884 19 D CB 0.060 40.877 40.800 0.029 0.000 0.915 19 D HN 0.254 nan 8.370 nan 0.000 0.526 20 A N 0.690 123.519 122.820 0.014 0.000 2.587 20 A HA 0.087 4.407 4.320 -0.000 0.000 0.233 20 A C 0.544 178.137 177.584 0.015 0.000 1.049 20 A CA 0.093 52.134 52.037 0.007 0.000 0.754 20 A CB 0.003 19.001 19.000 -0.004 0.000 0.977 20 A HN 0.213 nan 8.150 nan 0.000 0.509 21 L N 0.969 122.198 121.223 0.010 0.000 2.479 21 L HA 0.405 4.745 4.340 -0.000 0.000 0.248 21 L C 1.159 178.036 176.870 0.012 0.000 1.205 21 L CA -0.022 54.825 54.840 0.012 0.000 0.817 21 L CB 0.909 42.973 42.059 0.009 0.000 1.162 21 L HN 0.804 nan 8.230 nan 0.000 0.486 22 T N -0.252 114.309 114.554 0.012 0.000 2.888 22 T HA 0.635 4.986 4.350 -0.000 0.000 0.284 22 T C 0.257 174.964 174.700 0.012 0.000 1.017 22 T CA -0.141 61.966 62.100 0.012 0.000 1.022 22 T CB 1.524 70.400 68.868 0.013 0.000 1.013 22 T HN 0.662 nan 8.240 nan 0.000 0.465 23 A N 2.298 125.126 122.820 0.012 0.000 3.141 23 A HA 0.403 4.723 4.320 -0.000 0.000 0.158 23 A C 1.269 178.862 177.584 0.015 0.000 1.606 23 A CA 1.231 53.276 52.037 0.012 0.000 1.052 23 A CB -0.780 18.227 19.000 0.013 0.000 1.645 23 A HN 1.501 nan 8.150 nan 0.000 0.778 24 V N -5.105 114.819 119.914 0.017 0.000 3.544 24 V HA 0.298 4.418 4.120 -0.000 0.000 0.298 24 V C 0.614 176.723 176.094 0.025 0.000 1.580 24 V CA 1.138 63.451 62.300 0.022 0.000 1.122 24 V CB -0.943 30.894 31.823 0.024 0.000 0.951 24 V HN 2.069 nan 8.190 nan 0.000 0.448 25 T N -1.587 112.980 114.554 0.022 0.000 4.093 25 T HA -0.288 4.062 4.350 -0.000 0.000 0.334 25 T C 0.317 175.033 174.700 0.028 0.000 0.773 25 T CA 1.082 63.196 62.100 0.023 0.000 1.900 25 T CB -3.026 65.856 68.868 0.023 0.000 1.911 25 T HN 2.307 nan 8.240 nan 0.000 0.844 26 S N -0.653 115.064 115.700 0.028 0.000 3.153 26 S HA 0.064 4.534 4.470 -0.000 0.000 0.856 26 S C -0.053 174.572 174.600 0.041 0.000 1.042 26 S CA -0.018 58.201 58.200 0.032 0.000 1.234 26 S CB -0.993 62.225 63.200 0.029 0.000 0.879 26 S HN 1.746 nan 8.310 nan 0.000 0.260 27 L N 1.606 122.857 121.223 0.046 0.000 2.399 27 L HA 0.891 5.231 4.340 -0.000 0.000 0.265 27 L C 0.961 177.876 176.870 0.075 0.000 1.089 27 L CA -0.516 54.358 54.840 0.056 0.000 0.802 27 L CB 0.333 42.425 42.059 0.054 0.000 1.180 27 L HN 0.798 nan 8.230 nan 0.000 0.454 28 S N 0.458 116.212 115.700 0.090 0.000 2.632 28 S HA 0.766 5.236 4.470 -0.000 0.000 0.267 28 S C -0.008 174.744 174.600 0.254 0.000 1.193 28 S CA -0.246 58.040 58.200 0.144 0.000 1.003 28 S CB 1.460 64.751 63.200 0.151 0.000 1.073 28 S HN 0.840 nan 8.310 nan 0.000 0.553 29 V N -0.315 119.737 119.914 0.230 0.000 3.160 29 V HA 0.571 4.691 4.120 -0.000 0.000 0.310 29 V C -1.427 174.663 176.094 -0.007 0.000 1.181 29 V CA -0.765 61.611 62.300 0.127 0.000 1.047 29 V CB 2.173 34.019 31.823 0.038 0.000 1.068 29 V HN 1.110 nan 8.190 nan 0.000 0.441 30 D N 1.052 121.329 120.400 -0.205 0.000 2.332 30 D HA 0.440 5.080 4.640 -0.000 0.000 0.252 30 D C 0.577 176.794 176.300 -0.137 0.000 1.050 30 D CA -0.207 53.645 54.000 -0.247 0.000 0.970 30 D CB 2.069 42.652 40.800 -0.362 0.000 1.141 30 D HN 0.526 nan 8.370 nan 0.000 0.485 31 K N -0.166 120.172 120.400 -0.104 0.000 2.078 31 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 31 K C 1.878 178.426 176.600 -0.086 0.000 1.043 31 K CA 0.755 56.998 56.287 -0.074 0.000 0.960 31 K CB -0.152 32.319 32.500 -0.049 0.000 0.761 31 K HN 0.376 nan 8.250 nan 0.000 0.448 32 T N 1.345 115.854 114.554 -0.075 0.000 2.759 32 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 32 T C 1.148 175.707 174.700 -0.235 0.000 1.042 32 T CA 1.303 63.359 62.100 -0.073 0.000 1.140 32 T CB -0.117 68.810 68.868 0.100 0.000 0.864 32 T HN 0.311 nan 8.240 nan 0.000 0.455 33 S N -0.482 114.987 115.700 -0.385 0.000 2.632 33 S HA 0.629 5.099 4.470 -0.000 0.000 0.289 33 S C 0.947 175.384 174.600 -0.272 0.000 1.115 33 S CA -0.574 57.363 58.200 -0.438 0.000 0.889 33 S CB 1.783 64.482 63.200 -0.835 0.000 1.116 33 S HN 0.173 nan 8.310 nan 0.000 0.486 34 G N 0.069 108.748 108.800 -0.202 0.000 3.061 34 G HA2 0.122 4.082 3.960 -0.000 0.000 0.208 34 G HA3 0.122 4.082 3.960 -0.000 0.000 0.208 34 G C 0.129 174.958 174.900 -0.118 0.000 1.175 34 G CA -0.297 44.727 45.100 -0.128 0.000 0.812 34 G HN 0.665 nan 8.290 nan 0.000 0.523 35 E N 0.823 120.917 120.200 -0.176 0.000 2.752 35 E HA -0.058 4.292 4.350 -0.000 0.000 0.241 35 E C 0.226 176.792 176.600 -0.057 0.000 1.016 35 E CA 0.452 56.776 56.400 -0.127 0.000 0.952 35 E CB 0.680 30.274 29.700 -0.177 0.000 0.921 35 E HN 0.280 nan 8.360 nan 0.000 0.515 36 K N 4.740 125.152 120.400 0.020 0.000 2.307 36 K HA -0.010 4.310 4.320 -0.000 0.000 0.240 36 K C 0.177 176.880 176.600 0.171 0.000 1.214 36 K CA -0.319 56.020 56.287 0.086 0.000 1.149 36 K CB -0.182 32.348 32.500 0.050 0.000 1.668 36 K HN 0.434 nan 8.250 nan 0.000 0.314 37 H N 1.138 120.233 119.070 0.042 0.000 2.517 37 H HA 0.256 4.812 4.556 -0.000 0.000 0.346 37 H C -0.551 174.828 175.328 0.084 0.000 1.222 37 H CA -1.070 55.011 56.048 0.055 0.000 1.314 37 H CB 0.484 30.297 29.762 0.084 0.000 1.609 37 H HN 0.224 nan 8.280 nan 0.000 0.571 38 L N 1.408 122.557 121.223 -0.123 0.000 2.417 38 L HA 0.215 4.555 4.340 -0.000 0.000 0.268 38 L C 0.774 177.533 176.870 -0.184 0.000 1.158 38 L CA -0.638 54.152 54.840 -0.084 0.000 0.819 38 L CB 0.456 42.506 42.059 -0.017 0.000 1.112 38 L HN 0.542 nan 8.230 nan 0.000 0.458 39 R N 2.645 123.138 120.500 -0.012 0.000 2.484 39 R HA 0.005 4.345 4.340 -0.000 0.000 0.293 39 R C 0.033 176.399 176.300 0.109 0.000 1.023 39 R CA 0.328 56.447 56.100 0.031 0.000 1.037 39 R CB -0.129 30.283 30.300 0.186 0.000 0.951 39 R HN 0.792 nan 8.270 nan 0.000 0.418 40 H N -1.631 117.439 119.070 0.000 0.000 3.642 40 H HA -0.189 4.367 4.556 -0.000 0.000 0.185 40 H C -0.562 174.525 175.328 -0.401 0.000 0.992 40 H CA 1.857 57.890 56.048 -0.026 0.000 1.216 40 H CB -1.759 27.873 29.762 -0.217 0.000 1.055 40 H HN 0.906 nan 8.280 nan 0.000 0.351 41 H N -1.888 116.951 119.070 -0.384 0.000 3.038 41 H HA 0.430 4.986 4.556 -0.000 0.000 0.362 41 H C -0.217 174.925 175.328 -0.310 0.000 1.167 41 H CA -1.546 54.188 56.048 -0.523 0.000 1.197 41 H CB 1.467 31.086 29.762 -0.238 0.000 1.840 41 H HN -0.083 nan 8.280 nan 0.000 0.540 42 I N 2.687 123.149 120.570 -0.178 0.000 3.279 42 I HA -0.223 3.947 4.170 -0.000 0.000 0.327 42 I C 1.439 177.649 176.117 0.154 0.000 1.037 42 I CA 1.231 62.546 61.300 0.025 0.000 1.970 42 I CB -0.639 37.356 38.000 -0.009 0.000 1.069 42 I HN 0.931 nan 8.210 nan 0.000 0.417 43 T N 2.391 117.087 114.554 0.236 0.000 2.816 43 T HA 0.530 4.880 4.350 -0.000 0.000 0.282 43 T C 1.392 176.170 174.700 0.129 0.000 0.993 43 T CA -0.209 62.020 62.100 0.214 0.000 0.994 43 T CB 1.323 70.289 68.868 0.163 0.000 1.025 43 T HN 0.711 nan 8.240 nan 0.000 0.529 44 A N 1.196 124.076 122.820 0.100 0.000 2.067 44 A HA -0.211 4.109 4.320 -0.000 0.000 0.224 44 A C 1.610 179.234 177.584 0.068 0.000 1.172 44 A CA 2.521 54.596 52.037 0.063 0.000 0.662 44 A CB -1.141 17.889 19.000 0.049 0.000 0.814 44 A HN 1.012 nan 8.150 nan 0.000 0.468 45 D N -4.060 116.406 120.400 0.110 0.000 3.234 45 D HA 0.381 5.021 4.640 -0.000 0.000 0.281 45 D C 1.351 177.697 176.300 0.076 0.000 1.405 45 D CA 0.853 54.914 54.000 0.102 0.000 1.115 45 D CB -0.554 40.334 40.800 0.146 0.000 1.198 45 D HN 0.377 nan 8.370 nan 0.000 0.388 46 G N -1.762 107.100 108.800 0.103 0.000 3.912 46 G HA2 0.140 4.100 3.960 -0.000 0.000 0.203 46 G HA3 0.140 4.100 3.960 -0.000 0.000 0.203 46 G C -0.632 174.232 174.900 -0.061 0.000 1.112 46 G CA -0.466 44.621 45.100 -0.022 0.000 0.871 46 G HN 0.077 nan 8.290 nan 0.000 0.549 47 Y N -0.512 119.820 120.300 0.053 0.000 2.344 47 Y HA 0.666 5.216 4.550 -0.000 0.000 0.330 47 Y C 0.904 176.911 175.900 0.179 0.000 1.330 47 Y CA -0.051 58.090 58.100 0.069 0.000 1.479 47 Y CB 0.710 39.170 38.460 -0.001 0.000 1.428 47 Y HN 0.132 nan 8.280 nan 0.000 0.544 48 Y N -1.311 119.095 120.300 0.176 0.000 1.958 48 Y HA 0.287 4.837 4.550 -0.000 0.000 0.065 48 Y C -0.241 175.731 175.900 0.119 0.000 1.360 48 Y CA -0.853 57.351 58.100 0.174 0.000 1.660 48 Y CB 0.410 38.967 38.460 0.162 0.000 1.362 48 Y HN 0.233 nan 8.280 nan 0.000 0.182 49 R N 2.785 123.030 120.500 -0.424 0.000 4.138 49 R HA 0.322 4.662 4.340 -0.000 0.000 0.206 49 R C 0.310 176.514 176.300 -0.160 0.000 1.667 49 R CA 0.698 56.523 56.100 -0.457 0.000 1.481 49 R CB 0.078 29.937 30.300 -0.735 0.000 1.388 49 R HN 0.759 nan 8.270 nan 0.000 0.776 50 G N 1.810 110.587 108.800 -0.037 0.000 2.514 50 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.265 50 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.265 50 G C -0.069 174.896 174.900 0.108 0.000 1.150 50 G CA -0.148 44.970 45.100 0.031 0.000 0.959 50 G HN 0.578 nan 8.290 nan 0.000 0.556 51 R N -0.063 120.476 120.500 0.065 0.000 3.309 51 R HA -0.253 4.087 4.340 -0.000 0.000 0.649 51 R C 0.607 176.917 176.300 0.017 0.000 0.241 51 R CA 1.850 57.974 56.100 0.040 0.000 1.994 51 R CB -1.306 29.001 30.300 0.011 0.000 0.780 51 R HN 1.767 nan 8.270 nan 0.000 0.651 52 K N 0.196 120.530 120.400 -0.111 0.000 2.265 52 K HA 0.121 4.441 4.320 -0.000 0.000 0.320 52 K C -1.012 175.450 176.600 -0.230 0.000 1.661 52 K CA 0.133 56.187 56.287 -0.388 0.000 0.952 52 K CB 0.191 32.211 32.500 -0.800 0.000 1.415 52 K HN 0.352 nan 8.250 nan 0.000 0.449 53 V N 2.404 122.253 119.914 -0.109 0.000 3.403 53 V HA 0.516 4.636 4.120 -0.000 0.000 0.305 53 V C 1.156 177.208 176.094 -0.069 0.000 1.060 53 V CA -0.773 61.494 62.300 -0.056 0.000 1.053 53 V CB 0.350 32.181 31.823 0.013 0.000 1.198 53 V HN 0.718 nan 8.190 nan 0.000 0.447 54 I N -0.441 120.105 120.570 -0.040 0.000 8.319 54 I HA -0.146 4.024 4.170 -0.000 0.000 0.126 54 I C 0.561 176.647 176.117 -0.052 0.000 1.836 54 I CA 0.288 61.567 61.300 -0.034 0.000 2.073 54 I CB -0.831 37.156 38.000 -0.023 0.000 3.775 54 I HN 1.002 nan 8.210 nan 0.000 0.180 55 A N 5.791 128.587 122.820 -0.041 0.000 2.584 55 A HA 0.336 4.656 4.320 -0.000 0.000 0.239 55 A C 0.906 178.470 177.584 -0.034 0.000 1.043 55 A CA 0.803 52.816 52.037 -0.041 0.000 0.756 55 A CB 0.159 19.143 19.000 -0.026 0.000 0.963 55 A HN 1.084 nan 8.150 nan 0.000 0.511 56 K N 0.000 120.377 120.400 -0.038 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.276 56.287 -0.018 0.000 0.000 56 K CB 0.000 32.496 32.500 -0.006 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000