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 3df4_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 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 V N 2.554 122.466 119.914 -0.003 0.000 2.962 2 V HA 0.596 4.716 4.120 -0.000 0.000 0.313 2 V C 0.341 176.434 176.094 -0.003 0.000 1.099 2 V CA -0.750 61.549 62.300 -0.003 0.000 0.971 2 V CB 1.995 33.817 31.823 -0.002 0.000 1.028 2 V HN 1.174 nan 8.190 nan 0.000 0.430 3 Q N 2.073 121.871 119.800 -0.003 0.000 2.386 3 Q HA 0.087 4.427 4.340 -0.000 0.000 0.282 3 Q C 0.077 176.075 176.000 -0.002 0.000 1.050 3 Q CA 0.332 56.133 55.803 -0.003 0.000 0.918 3 Q CB 0.883 29.619 28.738 -0.003 0.000 1.266 3 Q HN 0.767 nan 8.270 nan 0.000 0.423 4 Q N 1.254 121.053 119.800 -0.002 0.000 2.282 4 Q HA 0.173 4.513 4.340 -0.000 0.000 0.206 4 Q C -0.643 175.356 176.000 -0.002 0.000 0.878 4 Q CA 0.106 55.908 55.803 -0.002 0.000 0.944 4 Q CB 0.618 29.355 28.738 -0.002 0.000 1.100 4 Q HN 0.737 nan 8.270 nan 0.000 0.509 5 N N -0.458 118.241 118.700 -0.002 0.000 2.708 5 N HA 0.160 4.900 4.740 -0.000 0.000 0.257 5 N C -1.702 173.808 175.510 -0.001 0.000 1.373 5 N CA -0.686 52.363 53.050 -0.001 0.000 0.843 5 N CB 1.710 40.196 38.487 -0.001 0.000 1.503 5 N HN -0.165 nan 8.380 nan 0.000 0.504 6 K N 1.839 122.238 120.400 -0.001 0.000 2.292 6 K HA 0.282 4.602 4.320 -0.000 0.000 0.290 6 K C -2.341 174.259 176.600 -0.000 0.000 1.083 6 K CA -1.290 54.997 56.287 -0.001 0.000 0.918 6 K CB 0.298 32.798 32.500 -0.000 0.000 1.089 6 K HN 0.270 nan 8.250 nan 0.000 0.473 7 P HA -0.085 nan 4.420 nan 0.000 0.256 7 P C -0.449 176.851 177.300 0.000 0.000 1.189 7 P CA 0.205 63.304 63.100 -0.001 0.000 0.808 7 P CB 0.477 32.177 31.700 -0.001 0.000 0.793 8 T N 2.849 117.404 114.554 0.001 0.000 2.934 8 T HA -0.085 4.265 4.350 -0.000 0.000 0.321 8 T C 1.820 176.521 174.700 0.002 0.000 1.080 8 T CA -0.044 62.057 62.100 0.001 0.000 1.132 8 T CB 0.403 69.272 68.868 0.002 0.000 1.039 8 T HN 0.450 nan 8.240 nan 0.000 0.543 9 R N 2.887 123.388 120.500 0.002 0.000 2.105 9 R HA -0.084 4.256 4.340 -0.000 0.000 0.239 9 R C 2.566 178.868 176.300 0.004 0.000 1.135 9 R CA 1.886 57.988 56.100 0.003 0.000 0.967 9 R CB -1.077 29.224 30.300 0.003 0.000 0.861 9 R HN 0.579 nan 8.270 nan 0.000 0.442 10 S N 1.315 117.017 115.700 0.004 0.000 2.359 10 S HA -0.258 4.212 4.470 -0.000 0.000 0.223 10 S C 1.989 176.593 174.600 0.007 0.000 1.039 10 S CA 1.964 60.168 58.200 0.006 0.000 1.042 10 S CB -0.230 62.973 63.200 0.005 0.000 0.915 10 S HN 0.446 nan 8.310 nan 0.000 0.439 11 K N 1.517 121.920 120.400 0.005 0.000 2.020 11 K HA -0.126 4.194 4.320 -0.000 0.000 0.212 11 K C 2.336 178.939 176.600 0.006 0.000 1.050 11 K CA 2.003 58.293 56.287 0.005 0.000 0.929 11 K CB -0.748 31.753 32.500 0.002 0.000 0.714 11 K HN 0.452 nan 8.250 nan 0.000 0.443 12 R N -0.525 119.978 120.500 0.005 0.000 2.162 12 R HA -0.203 4.137 4.340 -0.000 0.000 0.245 12 R C 2.236 178.542 176.300 0.010 0.000 1.129 12 R CA 2.371 58.475 56.100 0.005 0.000 0.940 12 R CB -1.153 29.150 30.300 0.005 0.000 0.875 12 R HN 0.438 nan 8.270 nan 0.000 0.437 13 G N 0.553 109.360 108.800 0.012 0.000 2.418 13 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 13 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 13 G C 1.547 176.462 174.900 0.025 0.000 1.158 13 G CA 1.039 46.149 45.100 0.017 0.000 0.771 13 G HN 0.279 nan 8.290 nan 0.000 0.545 14 M N 0.021 119.635 119.600 0.023 0.000 2.106 14 M HA -0.128 4.352 4.480 -0.000 0.000 0.259 14 M C 2.571 178.893 176.300 0.038 0.000 1.068 14 M CA 1.699 57.019 55.300 0.032 0.000 1.100 14 M CB -0.549 32.064 32.600 0.022 0.000 1.351 14 M HN 0.241 nan 8.290 nan 0.000 0.404 15 R N 0.709 121.220 120.500 0.018 0.000 2.148 15 R HA -0.073 4.267 4.340 -0.000 0.000 0.227 15 R C 1.506 177.819 176.300 0.021 0.000 1.103 15 R CA 1.060 57.162 56.100 0.003 0.000 0.983 15 R CB 0.066 30.362 30.300 -0.007 0.000 0.874 15 R HN 0.302 nan 8.270 nan 0.000 0.451 16 R N 0.230 120.751 120.500 0.034 0.000 2.363 16 R HA 0.049 4.389 4.340 -0.000 0.000 0.236 16 R C 1.708 178.051 176.300 0.071 0.000 0.966 16 R CA 0.387 56.513 56.100 0.043 0.000 1.100 16 R CB 0.419 30.735 30.300 0.027 0.000 1.125 16 R HN 0.307 nan 8.270 nan 0.000 0.514 17 S N 0.099 115.870 115.700 0.118 0.000 2.336 17 S HA -0.183 4.287 4.470 -0.000 0.000 0.214 17 S C 1.476 176.170 174.600 0.157 0.000 1.032 17 S CA 1.020 59.309 58.200 0.149 0.000 1.001 17 S CB -0.439 62.904 63.200 0.239 0.000 0.953 17 S HN 0.370 nan 8.310 nan 0.000 0.430 18 H N 1.864 120.933 119.070 -0.001 0.000 2.423 18 H HA 0.176 4.732 4.556 0.000 0.000 0.297 18 H C 1.365 176.692 175.328 -0.001 0.000 1.075 18 H CA 1.113 57.160 56.048 -0.001 0.000 1.342 18 H CB -0.849 28.912 29.762 -0.002 0.000 1.395 18 H HN 0.385 nan 8.280 nan 0.000 0.530 19 D N 0.684 121.165 120.400 0.135 0.000 2.411 19 D HA -0.017 4.623 4.640 -0.000 0.000 0.226 19 D C 0.779 177.106 176.300 0.045 0.000 0.988 19 D CA 0.658 54.698 54.000 0.067 0.000 0.938 19 D CB -0.414 40.413 40.800 0.044 0.000 0.883 19 D HN 0.417 nan 8.370 nan 0.000 0.525 20 A N 0.032 122.877 122.820 0.042 0.000 2.366 20 A HA 0.347 4.667 4.320 -0.000 0.000 0.249 20 A C 0.361 177.953 177.584 0.014 0.000 1.084 20 A CA -0.360 51.688 52.037 0.019 0.000 0.794 20 A CB 0.426 19.430 19.000 0.006 0.000 1.034 20 A HN 0.222 nan 8.150 nan 0.000 0.491 21 L N 0.118 121.345 121.223 0.008 0.000 2.439 21 L HA 0.392 4.732 4.340 -0.000 0.000 0.259 21 L C 1.147 178.017 176.870 0.001 0.000 1.129 21 L CA -0.165 54.679 54.840 0.006 0.000 0.803 21 L CB 1.594 43.656 42.059 0.005 0.000 1.161 21 L HN 0.922 nan 8.230 nan 0.000 0.462 22 T N 0.223 114.778 114.554 0.000 0.000 2.893 22 T HA 0.699 5.049 4.350 -0.000 0.000 0.281 22 T C 0.121 174.820 174.700 -0.001 0.000 1.027 22 T CA 0.189 62.287 62.100 -0.003 0.000 0.953 22 T CB 1.512 70.378 68.868 -0.003 0.000 1.434 22 T HN 0.698 nan 8.240 nan 0.000 0.597 23 A N -0.357 122.462 122.820 -0.002 0.000 3.888 23 A HA 0.673 4.993 4.320 -0.000 0.000 0.158 23 A C 1.063 178.649 177.584 0.003 0.000 1.485 23 A CA 0.546 52.584 52.037 0.001 0.000 1.261 23 A CB -0.216 18.785 19.000 0.000 0.000 1.670 23 A HN 1.289 nan 8.150 nan 0.000 0.661 24 V N -4.635 115.282 119.914 0.005 0.000 3.380 24 V HA 0.253 4.373 4.120 -0.000 0.000 0.277 24 V C 0.726 176.826 176.094 0.010 0.000 1.590 24 V CA 1.280 63.585 62.300 0.008 0.000 1.019 24 V CB -0.725 31.105 31.823 0.012 0.000 0.828 24 V HN 2.049 nan 8.190 nan 0.000 0.427 25 T N -1.409 113.149 114.554 0.008 0.000 3.996 25 T HA -0.285 4.065 4.350 -0.000 0.000 0.348 25 T C 0.400 175.109 174.700 0.016 0.000 0.757 25 T CA 1.744 63.849 62.100 0.009 0.000 1.898 25 T CB -2.872 66.000 68.868 0.006 0.000 1.861 25 T HN 2.658 nan 8.240 nan 0.000 0.821 26 S N -0.990 114.721 115.700 0.018 0.000 3.849 26 S HA 0.055 4.525 4.470 -0.000 0.000 0.654 26 S C 0.132 174.752 174.600 0.033 0.000 1.808 26 S CA 1.161 59.376 58.200 0.025 0.000 1.951 26 S CB -1.160 62.056 63.200 0.027 0.000 0.330 26 S HN 2.070 nan 8.310 nan 0.000 1.627 27 L N -0.644 120.605 121.223 0.043 0.000 3.010 27 L HA 1.043 5.383 4.340 -0.000 0.000 0.223 27 L C 0.452 177.368 176.870 0.076 0.000 1.864 27 L CA 0.508 55.379 54.840 0.052 0.000 2.442 27 L CB 0.015 42.103 42.059 0.048 0.000 2.319 27 L HN 1.347 nan 8.230 nan 0.000 0.633 28 S N -1.507 114.262 115.700 0.115 0.000 2.586 28 S HA 0.682 5.152 4.470 -0.000 0.000 0.277 28 S C -1.821 172.970 174.600 0.318 0.000 1.131 28 S CA -0.110 58.205 58.200 0.192 0.000 0.848 28 S CB 1.278 64.612 63.200 0.224 0.000 1.091 28 S HN 0.951 nan 8.310 nan 0.000 0.453 29 V N 1.999 122.030 119.914 0.195 0.000 2.881 29 V HA 0.682 4.802 4.120 -0.000 0.000 0.316 29 V C -0.439 175.622 176.094 -0.055 0.000 1.070 29 V CA -0.469 61.875 62.300 0.075 0.000 0.976 29 V CB 1.893 33.728 31.823 0.020 0.000 1.038 29 V HN 1.071 nan 8.190 nan 0.000 0.446 30 D N 2.311 122.578 120.400 -0.221 0.000 2.387 30 D HA 0.368 5.008 4.640 -0.000 0.000 0.251 30 D C 0.685 176.906 176.300 -0.132 0.000 1.141 30 D CA -0.100 53.751 54.000 -0.249 0.000 0.987 30 D CB 1.611 42.217 40.800 -0.323 0.000 1.116 30 D HN 0.565 nan 8.370 nan 0.000 0.491 31 K N -0.217 120.124 120.400 -0.097 0.000 2.214 31 K HA 0.036 4.356 4.320 -0.000 0.000 0.201 31 K C 1.817 178.383 176.600 -0.057 0.000 1.049 31 K CA 0.430 56.679 56.287 -0.063 0.000 0.978 31 K CB 0.027 32.499 32.500 -0.045 0.000 0.842 31 K HN 0.368 nan 8.250 nan 0.000 0.474 32 T N 1.330 115.863 114.554 -0.036 0.000 2.867 32 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 32 T C 1.089 175.727 174.700 -0.103 0.000 1.057 32 T CA 1.091 63.196 62.100 0.007 0.000 1.136 32 T CB -0.028 68.953 68.868 0.188 0.000 0.874 32 T HN 0.304 nan 8.240 nan 0.000 0.466 33 S N -0.479 115.074 115.700 -0.245 0.000 2.564 33 S HA 0.591 5.061 4.470 -0.000 0.000 0.274 33 S C 0.414 174.871 174.600 -0.238 0.000 1.124 33 S CA -0.597 57.407 58.200 -0.326 0.000 0.869 33 S CB 1.757 64.542 63.200 -0.691 0.000 1.105 33 S HN 0.137 nan 8.310 nan 0.000 0.472 34 G N 0.914 109.609 108.800 -0.175 0.000 3.397 34 G HA2 0.220 4.180 3.960 -0.000 0.000 0.248 34 G HA3 0.220 4.180 3.960 -0.000 0.000 0.248 34 G C -0.031 174.797 174.900 -0.121 0.000 1.284 34 G CA -0.230 44.799 45.100 -0.119 0.000 1.570 34 G HN 0.602 nan 8.290 nan 0.000 0.587 35 E N 0.851 120.944 120.200 -0.178 0.000 2.257 35 E HA 0.069 4.419 4.350 -0.000 0.000 0.278 35 E C 0.187 176.748 176.600 -0.064 0.000 1.049 35 E CA -0.111 56.204 56.400 -0.142 0.000 0.876 35 E CB 1.181 30.756 29.700 -0.208 0.000 1.035 35 E HN 0.317 nan 8.360 nan 0.000 0.419 36 K N 5.594 125.998 120.400 0.008 0.000 2.127 36 K HA 0.012 4.332 4.320 -0.000 0.000 0.261 36 K C -0.048 176.648 176.600 0.160 0.000 1.129 36 K CA -0.319 56.016 56.287 0.080 0.000 0.993 36 K CB -0.122 32.406 32.500 0.047 0.000 1.410 36 K HN 0.479 nan 8.250 nan 0.000 0.380 37 H N 2.572 121.662 119.070 0.034 0.000 2.713 37 H HA 0.348 4.904 4.556 -0.000 0.000 0.340 37 H C -0.771 174.604 175.328 0.077 0.000 1.271 37 H CA -1.123 54.953 56.048 0.045 0.000 1.306 37 H CB 0.456 30.260 29.762 0.071 0.000 1.839 37 H HN 0.368 nan 8.280 nan 0.000 0.627 38 L N 0.571 121.675 121.223 -0.199 0.000 2.439 38 L HA 0.338 4.678 4.340 -0.000 0.000 0.261 38 L C 0.390 177.086 176.870 -0.290 0.000 1.153 38 L CA -0.788 53.971 54.840 -0.136 0.000 0.808 38 L CB 0.544 42.604 42.059 0.003 0.000 1.126 38 L HN 0.622 nan 8.230 nan 0.000 0.460 39 R N 1.987 122.463 120.500 -0.040 0.000 2.351 39 R HA 0.170 4.510 4.340 -0.000 0.000 0.318 39 R C -0.488 175.860 176.300 0.081 0.000 1.055 39 R CA -0.024 56.096 56.100 0.033 0.000 0.968 39 R CB -0.061 30.323 30.300 0.140 0.000 0.974 39 R HN 0.669 nan 8.270 nan 0.000 0.439 40 H N -0.855 118.195 119.070 -0.033 0.000 3.151 40 H HA -0.173 4.383 4.556 -0.000 0.000 0.230 40 H C -0.942 174.156 175.328 -0.384 0.000 1.186 40 H CA 1.466 57.495 56.048 -0.031 0.000 1.124 40 H CB -2.090 27.562 29.762 -0.183 0.000 1.208 40 H HN 0.941 nan 8.280 nan 0.000 0.318 41 H N -2.547 116.238 119.070 -0.475 0.000 3.094 41 H HA 0.393 4.949 4.556 -0.000 0.000 0.335 41 H C -0.323 174.788 175.328 -0.362 0.000 1.254 41 H CA -1.414 54.252 56.048 -0.637 0.000 1.240 41 H CB 0.979 30.572 29.762 -0.283 0.000 1.936 41 H HN -0.053 nan 8.280 nan 0.000 0.536 42 I N 2.522 122.962 120.570 -0.218 0.000 3.279 42 I HA -0.233 3.937 4.170 -0.000 0.000 0.327 42 I C 1.554 177.743 176.117 0.120 0.000 1.037 42 I CA 1.413 62.712 61.300 -0.003 0.000 1.970 42 I CB -0.655 37.328 38.000 -0.027 0.000 1.069 42 I HN 0.960 nan 8.210 nan 0.000 0.417 43 T N 2.578 117.257 114.554 0.208 0.000 2.793 43 T HA 0.555 4.905 4.350 -0.000 0.000 0.299 43 T C 1.017 175.786 174.700 0.115 0.000 1.038 43 T CA -0.075 62.143 62.100 0.197 0.000 0.948 43 T CB 0.986 69.949 68.868 0.159 0.000 1.231 43 T HN 0.689 nan 8.240 nan 0.000 0.538 44 A N -0.233 122.640 122.820 0.089 0.000 2.259 44 A HA 0.231 4.551 4.320 -0.000 0.000 0.208 44 A C 0.848 178.475 177.584 0.072 0.000 1.201 44 A CA 0.784 52.855 52.037 0.057 0.000 0.824 44 A CB -0.837 18.183 19.000 0.035 0.000 0.838 44 A HN 0.883 nan 8.150 nan 0.000 0.485 45 D N -3.680 116.797 120.400 0.129 0.000 2.267 45 D HA 0.329 4.969 4.640 -0.000 0.000 0.297 45 D C 0.976 177.374 176.300 0.163 0.000 1.087 45 D CA 0.763 54.856 54.000 0.156 0.000 0.864 45 D CB 0.285 41.210 40.800 0.209 0.000 1.557 45 D HN 0.405 nan 8.370 nan 0.000 0.523 46 G N -0.792 108.132 108.800 0.208 0.000 2.834 46 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.217 46 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.217 46 G C -0.450 174.467 174.900 0.027 0.000 0.974 46 G CA -0.684 44.460 45.100 0.072 0.000 0.826 46 G HN 0.103 nan 8.290 nan 0.000 0.584 47 Y N -0.996 119.337 120.300 0.056 0.000 2.771 47 Y HA 0.782 5.332 4.550 0.000 0.000 0.389 47 Y C 1.320 177.336 175.900 0.194 0.000 1.289 47 Y CA 0.209 58.355 58.100 0.076 0.000 1.485 47 Y CB 0.331 38.800 38.460 0.015 0.000 1.596 47 Y HN 0.206 nan 8.280 nan 0.000 0.721 48 Y N -1.780 118.630 120.300 0.184 0.000 1.918 48 Y HA 0.089 4.639 4.550 -0.000 0.000 0.053 48 Y C -0.081 175.861 175.900 0.070 0.000 1.178 48 Y CA -0.517 57.667 58.100 0.141 0.000 1.678 48 Y CB -0.078 38.473 38.460 0.152 0.000 1.148 48 Y HN 0.242 nan 8.280 nan 0.000 0.173 49 R N 2.678 122.991 120.500 -0.311 0.000 3.130 49 R HA 0.451 4.791 4.340 -0.000 0.000 0.348 49 R C 0.042 176.255 176.300 -0.146 0.000 1.241 49 R CA 0.501 56.367 56.100 -0.389 0.000 1.141 49 R CB 0.814 30.700 30.300 -0.689 0.000 1.453 49 R HN 0.723 nan 8.270 nan 0.000 0.590 50 G N 1.016 109.814 108.800 -0.004 0.000 2.418 50 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.206 50 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.206 50 G C -0.617 174.320 174.900 0.063 0.000 1.202 50 G CA -0.544 44.587 45.100 0.050 0.000 1.061 50 G HN 0.452 nan 8.290 nan 0.000 0.563 51 R N -1.281 119.220 120.500 0.002 0.000 3.446 51 R HA -0.223 4.117 4.340 -0.000 0.000 0.615 51 R C 0.239 176.389 176.300 -0.250 0.000 0.241 51 R CA 1.398 57.455 56.100 -0.072 0.000 1.893 51 R CB -0.938 29.334 30.300 -0.047 0.000 0.853 51 R HN 1.096 nan 8.270 nan 0.000 0.626 52 K N 0.559 120.781 120.400 -0.296 0.000 3.066 52 K HA 0.098 4.418 4.320 -0.000 0.000 0.168 52 K C -0.591 175.860 176.600 -0.249 0.000 1.076 52 K CA 0.607 56.573 56.287 -0.535 0.000 1.082 52 K CB 0.673 32.798 32.500 -0.624 0.000 0.700 52 K HN 0.486 nan 8.250 nan 0.000 0.403 53 V N 0.607 120.450 119.914 -0.118 0.000 2.621 53 V HA 0.024 4.144 4.120 -0.000 0.000 0.300 53 V C 0.529 176.597 176.094 -0.043 0.000 1.031 53 V CA 0.308 62.580 62.300 -0.047 0.000 1.210 53 V CB -1.163 30.669 31.823 0.015 0.000 0.864 53 V HN 0.428 nan 8.190 nan 0.000 0.477 54 I N 2.093 122.638 120.570 -0.041 0.000 7.320 54 I HA -0.053 4.117 4.170 -0.000 0.000 0.126 54 I C 0.607 176.701 176.117 -0.038 0.000 1.838 54 I CA 0.619 61.903 61.300 -0.027 0.000 2.037 54 I CB -1.059 36.935 38.000 -0.009 0.000 3.632 54 I HN 1.250 nan 8.210 nan 0.000 0.169 55 A N 5.406 128.203 122.820 -0.038 0.000 2.445 55 A HA 0.558 4.878 4.320 -0.000 0.000 0.242 55 A C 0.807 178.387 177.584 -0.007 0.000 1.075 55 A CA 0.607 52.624 52.037 -0.034 0.000 0.777 55 A CB 0.423 19.407 19.000 -0.028 0.000 1.013 55 A HN 1.017 nan 8.150 nan 0.000 0.493 56 K N 0.000 120.406 120.400 0.010 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.302 56.287 0.025 0.000 0.000 56 K CB 0.000 32.511 32.500 0.018 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000