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 2aw4_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 -0.003 0.000 0.831 2 V N 1.419 121.331 119.914 -0.003 0.000 3.385 2 V HA 0.525 4.645 4.120 0.000 0.000 0.301 2 V C -0.014 176.078 176.094 -0.003 0.000 1.082 2 V CA 0.030 62.328 62.300 -0.003 0.000 1.085 2 V CB 1.478 33.300 31.823 -0.002 0.000 1.152 2 V HN 0.641 nan 8.190 nan 0.000 0.465 3 Q N 2.182 121.980 119.800 -0.003 0.000 2.962 3 Q HA 0.667 5.007 4.340 0.000 0.000 0.282 3 Q C -0.975 175.023 176.000 -0.002 0.000 1.058 3 Q CA -0.822 54.980 55.803 -0.003 0.000 0.854 3 Q CB 1.778 30.514 28.738 -0.003 0.000 1.441 3 Q HN 0.682 nan 8.270 nan 0.000 0.497 4 Q N -0.149 119.650 119.800 -0.002 0.000 2.854 4 Q HA 0.262 4.602 4.340 0.000 0.000 0.331 4 Q C -1.439 174.560 176.000 -0.002 0.000 0.859 4 Q CA -0.647 55.155 55.803 -0.002 0.000 0.787 4 Q CB 1.252 29.988 28.738 -0.002 0.000 1.410 4 Q HN 0.765 nan 8.270 nan 0.000 0.510 5 N N 2.089 120.788 118.700 -0.002 0.000 1.794 5 N HA -0.133 4.607 4.740 0.000 0.000 0.324 5 N C -0.932 174.577 175.510 -0.002 0.000 1.301 5 N CA 0.561 53.610 53.050 -0.002 0.000 0.798 5 N CB 0.090 38.576 38.487 -0.001 0.000 1.038 5 N HN 0.164 nan 8.380 nan 0.000 0.506 6 K N 2.851 123.250 120.400 -0.002 0.000 2.426 6 K HA 0.381 4.701 4.320 0.000 0.000 0.254 6 K C -2.434 174.165 176.600 -0.001 0.000 0.936 6 K CA -1.678 54.608 56.287 -0.002 0.000 0.801 6 K CB 1.632 34.131 32.500 -0.002 0.000 1.139 6 K HN 0.472 nan 8.250 nan 0.000 0.424 7 P HA 0.158 nan 4.420 nan 0.000 0.256 7 P C 0.827 178.127 177.300 0.000 0.000 1.689 7 P CA -0.236 62.864 63.100 -0.000 0.000 1.124 7 P CB 0.876 32.577 31.700 -0.000 0.000 1.766 8 T N 2.334 116.888 114.554 0.000 0.000 2.592 8 T HA -0.181 4.169 4.350 0.000 0.000 0.267 8 T C 1.270 175.971 174.700 0.002 0.000 1.060 8 T CA 1.296 63.396 62.100 0.001 0.000 1.167 8 T CB -0.138 68.731 68.868 0.001 0.000 0.863 8 T HN 0.191 nan 8.240 nan 0.000 0.431 9 R N 0.727 121.228 120.500 0.002 0.000 2.995 9 R HA 0.138 4.478 4.340 0.000 0.000 0.287 9 R C 1.685 177.987 176.300 0.003 0.000 1.168 9 R CA 0.669 56.771 56.100 0.003 0.000 1.183 9 R CB -0.841 29.460 30.300 0.002 0.000 1.157 9 R HN 0.541 nan 8.270 nan 0.000 0.577 10 S N 0.077 115.780 115.700 0.004 0.000 3.949 10 S HA -0.357 4.113 4.470 0.000 0.000 0.534 10 S C 0.681 175.284 174.600 0.006 0.000 1.062 10 S CA 2.462 60.665 58.200 0.005 0.000 3.458 10 S CB -0.935 62.267 63.200 0.004 0.000 2.216 10 S HN 0.645 nan 8.310 nan 0.000 0.468 11 K N 1.739 122.141 120.400 0.004 0.000 2.402 11 K HA 0.184 4.504 4.320 0.000 0.000 0.265 11 K C 1.336 177.938 176.600 0.004 0.000 0.978 11 K CA 0.976 57.265 56.287 0.003 0.000 0.913 11 K CB 0.179 32.679 32.500 0.000 0.000 0.954 11 K HN 0.487 nan 8.250 nan 0.000 0.511 12 R N 0.703 121.205 120.500 0.003 0.000 2.248 12 R HA -0.199 4.141 4.340 0.000 0.000 0.154 12 R C 1.434 177.741 176.300 0.011 0.000 0.881 12 R CA 2.353 58.456 56.100 0.004 0.000 1.877 12 R CB -2.207 28.095 30.300 0.003 0.000 0.832 12 R HN 0.933 nan 8.270 nan 0.000 0.665 13 G N 0.155 108.961 108.800 0.011 0.000 2.535 13 G HA2 -0.135 3.825 3.960 0.000 0.000 0.218 13 G HA3 -0.135 3.825 3.960 0.000 0.000 0.218 13 G C 1.520 176.433 174.900 0.021 0.000 1.122 13 G CA 1.057 46.165 45.100 0.014 0.000 0.769 13 G HN 0.404 nan 8.290 nan 0.000 0.549 14 M N -1.123 118.490 119.600 0.023 0.000 2.429 14 M HA 0.257 4.737 4.480 0.000 0.000 0.265 14 M C 2.452 178.783 176.300 0.053 0.000 1.120 14 M CA 0.396 55.717 55.300 0.035 0.000 1.173 14 M CB 0.093 32.707 32.600 0.024 0.000 1.343 14 M HN 0.077 nan 8.290 nan 0.000 0.464 15 R N 0.265 120.783 120.500 0.030 0.000 2.148 15 R HA -0.102 4.238 4.340 0.000 0.000 0.227 15 R C 2.194 178.532 176.300 0.063 0.000 1.103 15 R CA 0.943 57.057 56.100 0.024 0.000 0.983 15 R CB -0.176 30.120 30.300 -0.007 0.000 0.874 15 R HN 0.204 nan 8.270 nan 0.000 0.451 16 R N 0.576 121.106 120.500 0.050 0.000 2.200 16 R HA -0.073 4.267 4.340 0.000 0.000 0.234 16 R C 1.553 177.892 176.300 0.065 0.000 1.127 16 R CA 1.421 57.550 56.100 0.047 0.000 0.989 16 R CB -0.234 30.083 30.300 0.029 0.000 0.869 16 R HN 0.175 nan 8.270 nan 0.000 0.459 17 S N 0.235 115.991 115.700 0.092 0.000 2.359 17 S HA -0.169 4.301 4.470 0.000 0.000 0.223 17 S C 1.235 175.867 174.600 0.053 0.000 1.039 17 S CA 1.596 59.843 58.200 0.078 0.000 1.042 17 S CB -0.393 62.883 63.200 0.127 0.000 0.915 17 S HN 0.574 nan 8.310 nan 0.000 0.439 18 H N 0.870 119.939 119.070 -0.002 0.000 2.556 18 H HA 0.155 4.711 4.556 0.000 0.000 0.273 18 H C 0.526 175.853 175.328 -0.002 0.000 1.030 18 H CA 0.474 56.521 56.048 -0.002 0.000 1.156 18 H CB -0.050 29.712 29.762 -0.001 0.000 1.326 18 H HN 0.290 nan 8.280 nan 0.000 0.609 19 D N -0.651 119.802 120.400 0.090 0.000 2.441 19 D HA 0.177 4.817 4.640 0.000 0.000 0.210 19 D C 1.051 177.364 176.300 0.022 0.000 1.102 19 D CA 0.065 54.096 54.000 0.050 0.000 0.840 19 D CB 0.223 41.050 40.800 0.044 0.000 0.990 19 D HN 0.292 nan 8.370 nan 0.000 0.505 20 A N 0.780 123.606 122.820 0.009 0.000 2.448 20 A HA 0.317 4.637 4.320 0.000 0.000 0.239 20 A C 0.390 177.971 177.584 -0.005 0.000 1.080 20 A CA 0.004 52.040 52.037 -0.003 0.000 0.779 20 A CB 0.290 19.282 19.000 -0.014 0.000 1.026 20 A HN 0.145 nan 8.150 nan 0.000 0.499 21 L N -0.177 121.042 121.223 -0.006 0.000 2.569 21 L HA 0.591 4.931 4.340 0.000 0.000 0.247 21 L C 1.134 177.997 176.870 -0.012 0.000 1.135 21 L CA 0.220 55.056 54.840 -0.007 0.000 0.812 21 L CB 1.500 43.555 42.059 -0.006 0.000 1.431 21 L HN 0.964 nan 8.230 nan 0.000 0.499 22 T N -1.751 112.796 114.554 -0.012 0.000 2.907 22 T HA 0.838 5.188 4.350 0.000 0.000 0.290 22 T C -0.799 173.893 174.700 -0.015 0.000 1.066 22 T CA -0.754 61.338 62.100 -0.014 0.000 1.012 22 T CB 1.703 70.564 68.868 -0.013 0.000 1.184 22 T HN 0.673 nan 8.240 nan 0.000 0.522 23 A N 1.250 124.061 122.820 -0.016 0.000 2.324 23 A HA 0.801 5.121 4.320 0.000 0.000 0.330 23 A C 0.506 178.080 177.584 -0.017 0.000 1.165 23 A CA -0.642 51.384 52.037 -0.017 0.000 0.813 23 A CB 0.784 19.774 19.000 -0.017 0.000 1.197 23 A HN 1.530 nan 8.150 nan 0.000 0.484 24 V N -0.172 119.730 119.914 -0.020 0.000 3.513 24 V HA 0.966 5.086 4.120 0.000 0.000 0.297 24 V C -0.075 176.008 176.094 -0.018 0.000 1.058 24 V CA -0.083 62.206 62.300 -0.019 0.000 1.003 24 V CB 1.122 32.930 31.823 -0.026 0.000 1.236 24 V HN 1.262 nan 8.190 nan 0.000 0.436 25 T N -0.870 113.675 114.554 -0.016 0.000 4.391 25 T HA 0.549 4.899 4.350 0.000 0.000 0.384 25 T C -0.660 174.033 174.700 -0.011 0.000 1.000 25 T CA 0.074 62.165 62.100 -0.015 0.000 1.038 25 T CB 0.195 69.056 68.868 -0.012 0.000 1.175 25 T HN 1.362 nan 8.240 nan 0.000 0.466 26 S N 2.029 117.721 115.700 -0.014 0.000 2.705 26 S HA 0.872 5.342 4.470 0.000 0.000 0.280 26 S C -1.016 173.574 174.600 -0.017 0.000 1.174 26 S CA -0.818 57.377 58.200 -0.009 0.000 0.823 26 S CB 1.226 64.427 63.200 0.002 0.000 1.162 26 S HN 0.611 nan 8.310 nan 0.000 0.487 27 L N 1.648 122.858 121.223 -0.021 0.000 2.567 27 L HA 0.488 4.828 4.340 0.000 0.000 0.238 27 L C 1.681 178.517 176.870 -0.057 0.000 1.168 27 L CA 0.594 55.410 54.840 -0.040 0.000 0.817 27 L CB 0.906 42.933 42.059 -0.052 0.000 1.409 27 L HN 0.925 nan 8.230 nan 0.000 0.502 28 S N -1.744 113.906 115.700 -0.083 0.000 2.514 28 S HA 0.293 4.763 4.470 0.000 0.000 0.223 28 S C 0.332 174.809 174.600 -0.204 0.000 1.046 28 S CA 0.211 58.348 58.200 -0.105 0.000 0.914 28 S CB 0.473 63.628 63.200 -0.075 0.000 0.807 28 S HN 0.350 nan 8.310 nan 0.000 0.497 29 V N 2.565 122.339 119.914 -0.233 0.000 3.488 29 V HA -0.241 3.879 4.120 0.000 0.000 0.500 29 V C 1.137 177.058 176.094 -0.289 0.000 0.682 29 V CA 0.646 62.708 62.300 -0.396 0.000 2.049 29 V CB -0.817 30.487 31.823 -0.865 0.000 2.482 29 V HN 0.800 nan 8.190 nan 0.000 0.507 30 D N 2.492 122.748 120.400 -0.241 0.000 2.103 30 D HA -0.234 4.406 4.640 0.000 0.000 0.190 30 D C 1.507 177.770 176.300 -0.061 0.000 0.997 30 D CA 2.273 56.216 54.000 -0.096 0.000 0.833 30 D CB -0.089 40.699 40.800 -0.020 0.000 0.961 30 D HN 0.720 nan 8.370 nan 0.000 0.447 31 K N -0.387 119.995 120.400 -0.031 0.000 1.973 31 K HA 0.024 4.344 4.320 0.000 0.000 0.212 31 K C 0.805 177.413 176.600 0.013 0.000 1.047 31 K CA 1.254 57.576 56.287 0.059 0.000 0.937 31 K CB -0.624 32.030 32.500 0.256 0.000 0.721 31 K HN 0.047 nan 8.250 nan 0.000 0.440 32 T N 1.159 115.681 114.554 -0.054 0.000 2.769 32 T HA 0.053 4.403 4.350 0.000 0.000 0.293 32 T C 0.161 174.824 174.700 -0.063 0.000 0.931 32 T CA -0.066 62.009 62.100 -0.042 0.000 1.139 32 T CB 0.459 69.287 68.868 -0.067 0.000 0.881 32 T HN 0.103 nan 8.240 nan 0.000 0.532 33 S N 3.383 119.066 115.700 -0.028 0.000 2.803 33 S HA 0.264 4.734 4.470 0.000 0.000 0.228 33 S C 1.394 175.979 174.600 -0.025 0.000 0.953 33 S CA -0.057 58.125 58.200 -0.029 0.000 0.983 33 S CB 0.109 63.300 63.200 -0.014 0.000 0.784 33 S HN 0.919 nan 8.310 nan 0.000 0.498 34 G N 1.005 109.789 108.800 -0.027 0.000 3.249 34 G HA2 0.127 4.087 3.960 0.000 0.000 0.143 34 G HA3 0.127 4.087 3.960 0.000 0.000 0.143 34 G C 0.534 175.428 174.900 -0.009 0.000 1.393 34 G CA 0.066 45.157 45.100 -0.015 0.000 1.216 34 G HN 0.266 nan 8.290 nan 0.000 0.728 35 E N 0.830 121.043 120.200 0.021 0.000 1.939 35 E HA -0.399 3.951 4.350 0.000 0.000 0.227 35 E C 1.593 178.237 176.600 0.072 0.000 0.964 35 E CA 2.701 59.147 56.400 0.076 0.000 0.881 35 E CB -0.293 29.489 29.700 0.137 0.000 0.810 35 E HN 0.444 nan 8.360 nan 0.000 0.571 36 K N -1.319 119.111 120.400 0.051 0.000 3.580 36 K HA -0.374 3.946 4.320 0.000 0.000 0.288 36 K C 0.504 177.209 176.600 0.174 0.000 1.160 36 K CA 2.218 58.495 56.287 -0.017 0.000 1.053 36 K CB -1.146 31.281 32.500 -0.122 0.000 1.362 36 K HN 0.658 nan 8.250 nan 0.000 0.436 37 H N -1.810 117.266 119.070 0.011 0.000 1.452 37 H HA -0.183 4.373 4.556 0.000 0.000 0.090 37 H C -0.592 174.752 175.328 0.027 0.000 0.731 37 H CA 1.404 57.473 56.048 0.034 0.000 1.901 37 H CB -1.062 28.745 29.762 0.075 0.000 2.257 37 H HN 0.212 nan 8.280 nan 0.000 0.961 38 L N 1.557 122.893 121.223 0.189 0.000 2.313 38 L HA 0.407 4.747 4.340 0.000 0.000 0.283 38 L C 0.880 177.830 176.870 0.132 0.000 1.013 38 L CA 0.170 55.071 54.840 0.102 0.000 0.816 38 L CB 0.991 43.084 42.059 0.057 0.000 1.236 38 L HN 0.539 nan 8.230 nan 0.000 0.419 39 R N 1.935 122.495 120.500 0.100 0.000 3.891 39 R HA -0.274 4.066 4.340 0.000 0.000 0.297 39 R C -0.064 176.348 176.300 0.185 0.000 1.226 39 R CA 1.246 57.414 56.100 0.113 0.000 0.848 39 R CB -1.377 28.978 30.300 0.091 0.000 1.224 39 R HN 0.770 nan 8.270 nan 0.000 0.530 40 H N -2.151 116.959 119.070 0.067 0.000 2.615 40 H HA 0.096 4.652 4.556 0.000 0.000 0.346 40 H C 0.747 176.091 175.328 0.027 0.000 1.200 40 H CA -0.414 55.675 56.048 0.069 0.000 1.264 40 H CB 1.438 31.219 29.762 0.031 0.000 1.699 40 H HN 0.173 nan 8.280 nan 0.000 0.567 41 H N 1.275 119.933 119.070 -0.687 0.000 2.344 41 H HA 0.309 4.865 4.556 0.000 0.000 0.307 41 H C 0.209 175.166 175.328 -0.618 0.000 1.057 41 H CA 1.351 57.001 56.048 -0.664 0.000 1.373 41 H CB 0.556 29.814 29.762 -0.840 0.000 1.421 41 H HN 0.453 nan 8.280 nan 0.000 0.532 42 I N -1.470 118.714 120.570 -0.644 0.000 2.639 42 I HA -0.004 4.166 4.170 0.000 0.000 0.293 42 I C -0.054 175.979 176.117 -0.140 0.000 1.762 42 I CA 0.018 61.124 61.300 -0.324 0.000 0.993 42 I CB 1.378 39.172 38.000 -0.344 0.000 1.518 42 I HN 0.097 nan 8.210 nan 0.000 0.517 43 T N 3.878 118.422 114.554 -0.016 0.000 3.031 43 T HA 0.152 4.502 4.350 0.000 0.000 0.254 43 T C 1.650 176.387 174.700 0.060 0.000 1.060 43 T CA 1.514 63.622 62.100 0.014 0.000 1.135 43 T CB 0.005 68.752 68.868 -0.202 0.000 0.896 43 T HN 0.775 nan 8.240 nan 0.000 0.472 44 A N 1.464 124.329 122.820 0.077 0.000 1.944 44 A HA -0.226 4.094 4.320 0.000 0.000 0.222 44 A C 1.701 179.371 177.584 0.143 0.000 1.237 44 A CA 2.844 54.948 52.037 0.111 0.000 0.668 44 A CB -0.633 18.452 19.000 0.142 0.000 0.830 44 A HN 0.659 nan 8.150 nan 0.000 0.471 45 D N -3.614 116.938 120.400 0.252 0.000 2.514 45 D HA 0.381 5.021 4.640 0.000 0.000 0.225 45 D C 0.796 177.267 176.300 0.285 0.000 1.159 45 D CA 0.784 54.938 54.000 0.257 0.000 0.823 45 D CB 0.282 41.222 40.800 0.234 0.000 1.097 45 D HN 0.791 nan 8.370 nan 0.000 0.519 46 G N 1.719 110.670 108.800 0.251 0.000 2.370 46 G HA2 -0.209 3.751 3.960 0.000 0.000 0.295 46 G HA3 -0.209 3.751 3.960 0.000 0.000 0.295 46 G C -0.468 174.553 174.900 0.201 0.000 1.045 46 G CA 0.609 45.831 45.100 0.203 0.000 1.199 46 G HN 0.428 nan 8.290 nan 0.000 0.513 47 Y N -2.540 117.762 120.300 0.003 0.000 2.470 47 Y HA 0.670 5.220 4.550 -0.000 0.000 0.341 47 Y C 0.363 176.161 175.900 -0.170 0.000 1.021 47 Y CA -2.442 55.635 58.100 -0.039 0.000 1.025 47 Y CB 0.861 39.297 38.460 -0.040 0.000 1.266 47 Y HN 0.102 nan 8.280 nan 0.000 0.448 48 Y N 2.699 122.743 120.300 -0.428 0.000 2.476 48 Y HA 0.340 4.890 4.550 0.000 0.000 0.283 48 Y C 1.917 177.262 175.900 -0.924 0.000 1.109 48 Y CA 1.153 58.663 58.100 -0.985 0.000 1.246 48 Y CB 0.516 38.688 38.460 -0.481 0.000 1.068 48 Y HN 0.817 nan 8.280 nan 0.000 0.552 49 R N -1.256 119.212 120.500 -0.052 0.000 2.517 49 R HA 0.234 4.574 4.340 0.000 0.000 0.228 49 R C 0.121 176.509 176.300 0.146 0.000 0.950 49 R CA 0.776 56.929 56.100 0.089 0.000 1.314 49 R CB 0.619 30.977 30.300 0.095 0.000 1.739 49 R HN 0.395 nan 8.270 nan 0.000 0.481 50 G N 0.391 109.281 108.800 0.150 0.000 2.529 50 G HA2 0.206 4.166 3.960 0.000 0.000 0.238 50 G HA3 0.206 4.166 3.960 0.000 0.000 0.238 50 G C -1.501 173.438 174.900 0.065 0.000 1.207 50 G CA -0.921 44.216 45.100 0.060 0.000 0.928 50 G HN -0.010 nan 8.290 nan 0.000 0.495 51 R N 0.769 121.285 120.500 0.028 0.000 2.816 51 R HA 0.437 4.777 4.340 0.000 0.000 0.344 51 R C -0.590 175.739 176.300 0.048 0.000 1.065 51 R CA 0.426 56.542 56.100 0.027 0.000 0.995 51 R CB -0.343 29.965 30.300 0.013 0.000 0.984 51 R HN 0.261 nan 8.270 nan 0.000 0.435 52 K N 1.526 121.972 120.400 0.076 0.000 2.553 52 K HA 0.367 4.687 4.320 0.000 0.000 0.250 52 K C -0.184 176.473 176.600 0.095 0.000 0.953 52 K CA -0.570 55.768 56.287 0.086 0.000 0.800 52 K CB 1.087 33.656 32.500 0.115 0.000 1.243 52 K HN 0.145 nan 8.250 nan 0.000 0.435 53 V N 1.634 121.592 119.914 0.073 0.000 0.690 53 V HA -0.385 3.735 4.120 0.000 0.000 0.092 53 V C 0.491 176.621 176.094 0.060 0.000 0.782 53 V CA 1.580 63.921 62.300 0.069 0.000 3.099 53 V CB -1.421 30.459 31.823 0.094 0.000 0.190 53 V HN 0.807 nan 8.190 nan 0.000 0.089 54 I N -0.304 120.307 120.570 0.067 0.000 2.389 54 I HA 0.902 5.072 4.170 0.000 0.000 0.288 54 I C -0.240 175.896 176.117 0.031 0.000 0.999 54 I CA 0.137 61.462 61.300 0.041 0.000 1.129 54 I CB 1.524 39.542 38.000 0.030 0.000 1.288 54 I HN 1.087 nan 8.210 nan 0.000 0.444 55 A N 5.335 128.148 122.820 -0.011 0.000 3.136 55 A HA 0.647 4.967 4.320 0.000 0.000 0.299 55 A C -0.703 176.828 177.584 -0.088 0.000 1.197 55 A CA -0.902 51.082 52.037 -0.088 0.000 0.640 55 A CB 0.776 19.688 19.000 -0.147 0.000 1.440 55 A HN 0.695 nan 8.150 nan 0.000 0.614 56 K N 0.000 120.322 120.400 -0.130 0.000 0.000 56 K HA 0.000 4.320 4.320 0.000 0.000 0.000 56 K CA 0.000 56.233 56.287 -0.090 0.000 0.000 56 K CB 0.000 32.437 32.500 -0.104 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000