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 2qbi_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 2.322 122.237 119.914 0.001 0.000 3.126 2 V HA 0.644 4.764 4.120 -0.000 0.000 0.314 2 V C 0.483 176.578 176.094 0.001 0.000 1.138 2 V CA -0.753 61.547 62.300 0.001 0.000 1.034 2 V CB 1.873 33.697 31.823 0.001 0.000 1.075 2 V HN 1.157 nan 8.190 nan 0.000 0.442 3 Q N 1.001 120.801 119.800 0.002 0.000 2.584 3 Q HA 0.246 4.586 4.340 -0.000 0.000 0.218 3 Q C -0.142 175.859 176.000 0.002 0.000 1.079 3 Q CA -0.037 55.767 55.803 0.002 0.000 1.008 3 Q CB 0.906 29.646 28.738 0.002 0.000 1.267 3 Q HN 0.726 nan 8.270 nan 0.000 0.586 4 Q N -0.223 119.578 119.800 0.002 0.000 2.164 4 Q HA 0.250 4.590 4.340 -0.000 0.000 0.226 4 Q C -1.021 174.980 176.000 0.001 0.000 0.813 4 Q CA -0.033 55.771 55.803 0.001 0.000 0.978 4 Q CB 0.817 29.556 28.738 0.001 0.000 1.149 4 Q HN 0.712 nan 8.270 nan 0.000 0.489 5 N N 0.126 118.827 118.700 0.002 0.000 2.516 5 N HA 0.066 4.806 4.740 -0.000 0.000 0.268 5 N C -1.777 173.734 175.510 0.002 0.000 1.096 5 N CA -0.609 52.442 53.050 0.002 0.000 0.954 5 N CB 1.522 40.011 38.487 0.002 0.000 1.676 5 N HN -0.110 nan 8.380 nan 0.000 0.490 6 K N 2.734 123.135 120.400 0.002 0.000 2.361 6 K HA 0.166 4.486 4.320 -0.000 0.000 0.283 6 K C -2.195 174.406 176.600 0.002 0.000 1.078 6 K CA -0.885 55.403 56.287 0.002 0.000 1.041 6 K CB 0.072 32.573 32.500 0.002 0.000 0.932 6 K HN 0.273 nan 8.250 nan 0.000 0.462 7 P HA -0.073 nan 4.420 nan 0.000 0.257 7 P C -0.322 176.980 177.300 0.003 0.000 1.189 7 P CA 0.181 63.283 63.100 0.003 0.000 0.780 7 P CB 0.595 32.298 31.700 0.004 0.000 0.772 8 T N 2.762 117.317 114.554 0.002 0.000 2.854 8 T HA -0.093 4.257 4.350 -0.000 0.000 0.336 8 T C 1.863 176.564 174.700 0.002 0.000 1.095 8 T CA -0.037 62.065 62.100 0.002 0.000 1.118 8 T CB 0.430 69.299 68.868 0.001 0.000 1.025 8 T HN 0.441 nan 8.240 nan 0.000 0.549 9 R N 2.233 122.733 120.500 0.001 0.000 2.091 9 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 9 R C 2.605 178.905 176.300 -0.000 0.000 1.136 9 R CA 1.850 57.950 56.100 0.000 0.000 0.959 9 R CB -1.233 29.067 30.300 -0.001 0.000 0.856 9 R HN 0.548 nan 8.270 nan 0.000 0.437 10 S N 1.187 116.886 115.700 -0.001 0.000 2.369 10 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 10 S C 1.908 176.509 174.600 0.000 0.000 1.043 10 S CA 2.070 60.269 58.200 -0.001 0.000 1.074 10 S CB -0.258 62.942 63.200 -0.001 0.000 0.962 10 S HN 0.386 nan 8.310 nan 0.000 0.433 11 K N 1.622 122.024 120.400 0.002 0.000 2.032 11 K HA -0.175 4.145 4.320 -0.000 0.000 0.218 11 K C 2.253 178.857 176.600 0.007 0.000 1.054 11 K CA 2.172 58.462 56.287 0.005 0.000 0.941 11 K CB -0.848 31.656 32.500 0.006 0.000 0.720 11 K HN 0.426 nan 8.250 nan 0.000 0.449 12 R N -0.585 119.918 120.500 0.005 0.000 2.143 12 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 12 R C 2.236 178.539 176.300 0.005 0.000 1.126 12 R CA 2.467 58.571 56.100 0.006 0.000 0.927 12 R CB -1.280 29.023 30.300 0.004 0.000 0.860 12 R HN 0.434 nan 8.270 nan 0.000 0.433 13 G N 0.873 109.673 108.800 -0.000 0.000 2.513 13 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.219 13 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.219 13 G C 1.568 176.462 174.900 -0.010 0.000 1.160 13 G CA 1.446 46.542 45.100 -0.007 0.000 0.767 13 G HN 0.370 nan 8.290 nan 0.000 0.571 14 M N -0.386 119.211 119.600 -0.006 0.000 2.144 14 M HA -0.091 4.389 4.480 -0.000 0.000 0.260 14 M C 2.603 178.914 176.300 0.018 0.000 1.067 14 M CA 1.540 56.838 55.300 -0.004 0.000 1.095 14 M CB -0.357 32.248 32.600 0.007 0.000 1.365 14 M HN 0.196 nan 8.290 nan 0.000 0.406 15 R N 0.451 120.967 120.500 0.028 0.000 2.115 15 R HA -0.034 4.306 4.340 -0.000 0.000 0.226 15 R C 1.732 178.064 176.300 0.054 0.000 1.100 15 R CA 1.052 57.182 56.100 0.050 0.000 0.980 15 R CB 0.122 30.441 30.300 0.033 0.000 0.875 15 R HN 0.287 nan 8.270 nan 0.000 0.445 16 R N 0.019 120.533 120.500 0.023 0.000 2.335 16 R HA 0.035 4.375 4.340 -0.000 0.000 0.223 16 R C 1.870 178.164 176.300 -0.011 0.000 0.940 16 R CA 0.505 56.614 56.100 0.016 0.000 1.086 16 R CB 0.357 30.660 30.300 0.005 0.000 1.073 16 R HN 0.279 nan 8.270 nan 0.000 0.504 17 S N 0.487 116.158 115.700 -0.047 0.000 2.354 17 S HA -0.207 4.263 4.470 -0.000 0.000 0.219 17 S C 1.646 176.123 174.600 -0.206 0.000 1.035 17 S CA 0.942 59.038 58.200 -0.172 0.000 1.037 17 S CB -0.487 62.525 63.200 -0.313 0.000 0.956 17 S HN 0.428 nan 8.310 nan 0.000 0.428 18 H N 1.543 120.613 119.070 -0.001 0.000 2.524 18 H HA 0.125 4.681 4.556 0.000 0.000 0.282 18 H C 0.216 175.544 175.328 -0.001 0.000 1.016 18 H CA 1.013 57.060 56.048 -0.001 0.000 1.270 18 H CB -0.446 29.315 29.762 -0.001 0.000 1.394 18 H HN 0.440 nan 8.280 nan 0.000 0.568 19 D N 1.476 121.934 120.400 0.096 0.000 2.826 19 D HA 0.202 4.842 4.640 -0.000 0.000 0.247 19 D C 0.503 176.820 176.300 0.028 0.000 1.238 19 D CA 0.084 54.118 54.000 0.056 0.000 0.894 19 D CB -0.358 40.467 40.800 0.041 0.000 1.100 19 D HN 0.318 nan 8.370 nan 0.000 0.453 20 A N -0.104 122.732 122.820 0.026 0.000 2.299 20 A HA 0.652 4.972 4.320 -0.000 0.000 0.332 20 A C 0.098 177.691 177.584 0.015 0.000 1.131 20 A CA -0.636 51.407 52.037 0.011 0.000 0.844 20 A CB 1.104 20.102 19.000 -0.003 0.000 1.251 20 A HN 0.218 nan 8.150 nan 0.000 0.486 21 L N -0.025 121.203 121.223 0.009 0.000 2.454 21 L HA 0.510 4.850 4.340 -0.000 0.000 0.256 21 L C 0.830 177.706 176.870 0.010 0.000 1.136 21 L CA -0.255 54.591 54.840 0.010 0.000 0.804 21 L CB 1.534 43.598 42.059 0.007 0.000 1.181 21 L HN 0.784 nan 8.230 nan 0.000 0.469 22 T N -0.193 114.367 114.554 0.010 0.000 2.932 22 T HA 0.648 4.998 4.350 -0.000 0.000 0.289 22 T C 0.250 174.955 174.700 0.008 0.000 1.039 22 T CA -0.069 62.036 62.100 0.009 0.000 1.024 22 T CB 1.639 70.513 68.868 0.010 0.000 1.090 22 T HN 0.676 nan 8.240 nan 0.000 0.496 23 A N 1.680 124.505 122.820 0.008 0.000 3.141 23 A HA 0.397 4.717 4.320 -0.000 0.000 0.158 23 A C 1.376 178.966 177.584 0.010 0.000 1.606 23 A CA 1.283 53.326 52.037 0.009 0.000 1.052 23 A CB -0.837 18.168 19.000 0.009 0.000 1.645 23 A HN 1.496 nan 8.150 nan 0.000 0.778 24 V N -5.426 114.495 119.914 0.012 0.000 3.432 24 V HA 0.293 4.413 4.120 -0.000 0.000 0.290 24 V C 0.669 176.771 176.094 0.015 0.000 1.591 24 V CA 1.257 63.566 62.300 0.014 0.000 1.069 24 V CB -0.860 30.974 31.823 0.017 0.000 0.892 24 V HN 2.145 nan 8.190 nan 0.000 0.436 25 T N -0.819 113.743 114.554 0.014 0.000 4.146 25 T HA -0.256 4.094 4.350 -0.000 0.000 0.336 25 T C 0.516 175.228 174.700 0.019 0.000 0.762 25 T CA 1.488 63.597 62.100 0.015 0.000 1.914 25 T CB -3.038 65.838 68.868 0.012 0.000 1.897 25 T HN 2.964 nan 8.240 nan 0.000 0.862 26 S N -1.288 114.424 115.700 0.020 0.000 3.349 26 S HA 0.049 4.519 4.470 -0.000 0.000 0.854 26 S C 0.116 174.734 174.600 0.029 0.000 1.140 26 S CA 0.580 58.795 58.200 0.024 0.000 1.044 26 S CB -1.279 61.935 63.200 0.024 0.000 0.716 26 S HN 2.090 nan 8.310 nan 0.000 0.271 27 L N 1.146 122.389 121.223 0.033 0.000 2.719 27 L HA 1.049 5.389 4.340 -0.000 0.000 0.182 27 L C 1.050 177.946 176.870 0.043 0.000 1.940 27 L CA 0.204 55.064 54.840 0.033 0.000 2.839 27 L CB -0.325 41.754 42.059 0.033 0.000 2.949 27 L HN 1.129 nan 8.230 nan 0.000 0.669 28 S N -2.260 113.476 115.700 0.060 0.000 2.588 28 S HA 0.715 5.185 4.470 -0.000 0.000 0.269 28 S C -1.682 173.085 174.600 0.279 0.000 1.157 28 S CA -0.381 57.893 58.200 0.124 0.000 0.824 28 S CB 1.629 64.888 63.200 0.098 0.000 1.126 28 S HN 0.676 nan 8.310 nan 0.000 0.464 29 V N 1.863 121.914 119.914 0.227 0.000 2.815 29 V HA 0.638 4.758 4.120 -0.000 0.000 0.314 29 V C -0.733 175.401 176.094 0.067 0.000 1.064 29 V CA -0.609 61.781 62.300 0.150 0.000 0.952 29 V CB 1.962 33.818 31.823 0.055 0.000 1.020 29 V HN 1.008 nan 8.190 nan 0.000 0.439 30 D N 2.869 123.192 120.400 -0.129 0.000 2.313 30 D HA 0.306 4.946 4.640 -0.000 0.000 0.247 30 D C 0.833 177.081 176.300 -0.087 0.000 1.094 30 D CA -0.012 53.880 54.000 -0.181 0.000 0.925 30 D CB 1.685 42.308 40.800 -0.294 0.000 1.188 30 D HN 0.593 nan 8.370 nan 0.000 0.430 31 K N 0.542 120.908 120.400 -0.056 0.000 2.098 31 K HA -0.004 4.316 4.320 -0.000 0.000 0.203 31 K C 1.839 178.419 176.600 -0.033 0.000 1.051 31 K CA 0.769 57.034 56.287 -0.036 0.000 0.957 31 K CB -0.055 32.428 32.500 -0.029 0.000 0.738 31 K HN 0.326 nan 8.250 nan 0.000 0.447 32 T N 1.010 115.556 114.554 -0.014 0.000 2.777 32 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 32 T C 1.034 175.690 174.700 -0.073 0.000 1.040 32 T CA 1.250 63.360 62.100 0.017 0.000 1.141 32 T CB -0.025 68.944 68.868 0.168 0.000 0.868 32 T HN 0.370 nan 8.240 nan 0.000 0.444 33 S N -0.366 115.215 115.700 -0.198 0.000 2.599 33 S HA 0.610 5.080 4.470 -0.000 0.000 0.287 33 S C 0.406 174.874 174.600 -0.220 0.000 1.105 33 S CA -0.708 57.318 58.200 -0.289 0.000 0.899 33 S CB 1.828 64.650 63.200 -0.630 0.000 1.100 33 S HN 0.204 nan 8.310 nan 0.000 0.482 34 G N 0.984 109.684 108.800 -0.166 0.000 3.263 34 G HA2 0.249 4.209 3.960 -0.000 0.000 0.246 34 G HA3 0.249 4.209 3.960 -0.000 0.000 0.246 34 G C -0.191 174.638 174.900 -0.118 0.000 0.982 34 G CA -0.266 44.767 45.100 -0.111 0.000 1.897 34 G HN 0.573 nan 8.290 nan 0.000 0.624 35 E N 0.758 120.856 120.200 -0.171 0.000 2.105 35 E HA 0.125 4.475 4.350 -0.000 0.000 0.285 35 E C 0.058 176.630 176.600 -0.045 0.000 1.055 35 E CA -0.252 56.060 56.400 -0.147 0.000 0.843 35 E CB 1.322 30.877 29.700 -0.242 0.000 1.067 35 E HN 0.237 nan 8.360 nan 0.000 0.398 36 K N 4.473 124.888 120.400 0.025 0.000 2.228 36 K HA 0.006 4.326 4.320 -0.000 0.000 0.284 36 K C -0.002 176.707 176.600 0.181 0.000 1.088 36 K CA -0.145 56.204 56.287 0.102 0.000 0.941 36 K CB -0.056 32.478 32.500 0.056 0.000 1.158 36 K HN 0.483 nan 8.250 nan 0.000 0.438 37 H N 2.199 121.296 119.070 0.044 0.000 2.864 37 H HA 0.323 4.879 4.556 -0.000 0.000 0.354 37 H C -1.014 174.371 175.328 0.095 0.000 1.208 37 H CA -1.284 54.799 56.048 0.059 0.000 1.191 37 H CB 0.523 30.335 29.762 0.084 0.000 1.889 37 H HN 0.337 nan 8.280 nan 0.000 0.574 38 L N 1.880 123.041 121.223 -0.103 0.000 2.380 38 L HA 0.224 4.564 4.340 -0.000 0.000 0.273 38 L C 0.562 177.345 176.870 -0.145 0.000 1.138 38 L CA -0.619 54.186 54.840 -0.058 0.000 0.832 38 L CB 0.376 42.477 42.059 0.069 0.000 1.124 38 L HN 0.500 nan 8.230 nan 0.000 0.454 39 R N 3.345 123.809 120.500 -0.060 0.000 2.537 39 R HA -0.060 4.280 4.340 -0.000 0.000 0.281 39 R C 0.194 176.583 176.300 0.148 0.000 0.988 39 R CA 0.496 56.612 56.100 0.026 0.000 1.077 39 R CB -0.216 30.189 30.300 0.176 0.000 0.932 39 R HN 0.819 nan 8.270 nan 0.000 0.409 40 H N -1.757 117.334 119.070 0.036 0.000 3.642 40 H HA -0.191 4.365 4.556 -0.000 0.000 0.185 40 H C -0.504 174.615 175.328 -0.348 0.000 0.992 40 H CA 1.924 57.980 56.048 0.013 0.000 1.216 40 H CB -1.739 27.907 29.762 -0.194 0.000 1.055 40 H HN 0.931 nan 8.280 nan 0.000 0.351 41 H N -2.260 116.641 119.070 -0.282 0.000 3.079 41 H HA 0.432 4.988 4.556 -0.000 0.000 0.356 41 H C -0.263 174.968 175.328 -0.162 0.000 1.221 41 H CA -1.443 54.345 56.048 -0.434 0.000 1.185 41 H CB 1.308 30.946 29.762 -0.207 0.000 1.882 41 H HN -0.067 nan 8.280 nan 0.000 0.543 42 I N 2.517 123.042 120.570 -0.074 0.000 3.038 42 I HA -0.240 3.930 4.170 -0.000 0.000 0.253 42 I C 1.424 177.641 176.117 0.167 0.000 0.952 42 I CA 1.383 62.718 61.300 0.059 0.000 2.402 42 I CB -0.608 37.391 38.000 -0.001 0.000 0.846 42 I HN 0.973 nan 8.210 nan 0.000 0.376 43 T N 2.402 117.076 114.554 0.200 0.000 2.852 43 T HA 0.616 4.966 4.350 -0.000 0.000 0.281 43 T C 1.164 175.933 174.700 0.115 0.000 0.993 43 T CA -0.134 62.068 62.100 0.170 0.000 0.933 43 T CB 1.289 70.211 68.868 0.089 0.000 1.187 43 T HN 0.664 nan 8.240 nan 0.000 0.559 44 A N 0.189 123.060 122.820 0.084 0.000 2.121 44 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 44 A C 1.239 178.871 177.584 0.079 0.000 1.154 44 A CA 1.543 53.615 52.037 0.059 0.000 0.679 44 A CB -0.918 18.102 19.000 0.033 0.000 0.795 44 A HN 0.933 nan 8.150 nan 0.000 0.458 45 D N -3.729 116.759 120.400 0.147 0.000 2.503 45 D HA 0.392 5.032 4.640 -0.000 0.000 0.218 45 D C 0.801 177.232 176.300 0.218 0.000 1.183 45 D CA 0.609 54.725 54.000 0.193 0.000 0.827 45 D CB 0.201 41.143 40.800 0.237 0.000 1.034 45 D HN 0.521 nan 8.370 nan 0.000 0.510 46 G N -0.404 108.516 108.800 0.200 0.000 2.141 46 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.164 46 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.164 46 G C -0.574 174.308 174.900 -0.030 0.000 1.009 46 G CA -0.676 44.454 45.100 0.050 0.000 0.677 46 G HN 0.205 nan 8.290 nan 0.000 0.508 47 Y N -1.161 119.158 120.300 0.033 0.000 2.596 47 Y HA 0.818 5.368 4.550 0.000 0.000 0.326 47 Y C 0.826 176.812 175.900 0.142 0.000 1.167 47 Y CA -0.522 57.606 58.100 0.045 0.000 1.246 47 Y CB 1.243 39.688 38.460 -0.025 0.000 1.347 47 Y HN 0.208 nan 8.280 nan 0.000 0.515 48 Y N -0.904 119.475 120.300 0.130 0.000 1.961 48 Y HA 0.294 4.844 4.550 -0.000 0.000 0.092 48 Y C -0.032 175.918 175.900 0.084 0.000 1.674 48 Y CA -0.849 57.324 58.100 0.121 0.000 1.560 48 Y CB 0.525 39.060 38.460 0.124 0.000 1.804 48 Y HN 0.288 nan 8.280 nan 0.000 0.205 49 R N 2.610 122.828 120.500 -0.470 0.000 4.902 49 R HA 0.270 4.610 4.340 -0.000 0.000 0.201 49 R C 0.271 176.480 176.300 -0.152 0.000 2.020 49 R CA 0.746 56.572 56.100 -0.457 0.000 1.674 49 R CB -0.380 29.541 30.300 -0.631 0.000 1.349 49 R HN 0.736 nan 8.270 nan 0.000 0.813 50 G N 1.145 109.928 108.800 -0.028 0.000 2.520 50 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.248 50 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.248 50 G C -0.352 174.598 174.900 0.085 0.000 1.161 50 G CA -0.359 44.766 45.100 0.042 0.000 0.946 50 G HN 0.468 nan 8.290 nan 0.000 0.565 51 R N -0.259 120.262 120.500 0.035 0.000 3.474 51 R HA -0.222 4.118 4.340 -0.000 0.000 0.604 51 R C 0.492 176.717 176.300 -0.126 0.000 0.241 51 R CA 1.717 57.807 56.100 -0.017 0.000 1.863 51 R CB -1.335 28.953 30.300 -0.020 0.000 0.861 51 R HN 1.716 nan 8.270 nan 0.000 0.623 52 K N 0.648 120.904 120.400 -0.240 0.000 2.370 52 K HA 0.119 4.439 4.320 -0.000 0.000 0.315 52 K C -0.770 175.649 176.600 -0.302 0.000 1.589 52 K CA 0.288 56.237 56.287 -0.563 0.000 0.963 52 K CB 0.220 32.231 32.500 -0.816 0.000 1.424 52 K HN 0.459 nan 8.250 nan 0.000 0.467 53 V N 0.554 120.364 119.914 -0.173 0.000 3.083 53 V HA 0.582 4.702 4.120 -0.000 0.000 0.306 53 V C 0.996 177.039 176.094 -0.086 0.000 1.077 53 V CA -0.742 61.506 62.300 -0.086 0.000 1.073 53 V CB 0.367 32.181 31.823 -0.016 0.000 1.081 53 V HN 0.674 nan 8.190 nan 0.000 0.474 54 I N -0.506 120.033 120.570 -0.052 0.000 8.603 54 I HA -0.112 4.058 4.170 -0.000 0.000 0.126 54 I C 0.557 176.645 176.117 -0.048 0.000 1.853 54 I CA 0.514 61.792 61.300 -0.038 0.000 2.050 54 I CB -0.885 37.102 38.000 -0.023 0.000 3.850 54 I HN 1.265 nan 8.210 nan 0.000 0.173 55 A N 5.581 128.381 122.820 -0.034 0.000 2.531 55 A HA 0.430 4.750 4.320 -0.000 0.000 0.236 55 A C 0.746 178.321 177.584 -0.016 0.000 1.062 55 A CA 0.588 52.607 52.037 -0.029 0.000 0.760 55 A CB 0.299 19.288 19.000 -0.018 0.000 0.995 55 A HN 1.030 nan 8.150 nan 0.000 0.501 56 K N 0.000 120.395 120.400 -0.009 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.295 56.287 0.014 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