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 3bbx_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 1.417 121.330 119.914 -0.003 0.000 3.385 2 V HA 0.525 4.645 4.120 0.000 0.000 0.301 2 V C -0.012 176.081 176.094 -0.003 0.000 1.082 2 V CA 0.032 62.330 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 2.171 121.969 119.800 -0.003 0.000 2.962 3 Q HA 0.668 5.008 4.340 0.000 0.000 0.282 3 Q C -0.978 175.021 176.000 -0.002 0.000 1.058 3 Q CA -0.822 54.979 55.803 -0.003 0.000 0.854 3 Q CB 1.777 30.513 28.738 -0.003 0.000 1.441 3 Q HN 0.681 nan 8.270 nan 0.000 0.497 4 Q N -0.148 119.650 119.800 -0.002 0.000 2.854 4 Q HA 0.261 4.601 4.340 0.000 0.000 0.331 4 Q C -1.442 174.557 176.000 -0.002 0.000 0.859 4 Q CA -0.646 55.156 55.803 -0.002 0.000 0.787 4 Q CB 1.253 29.990 28.738 -0.002 0.000 1.410 4 Q HN 0.766 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 -0.134 4.606 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 0.563 53.612 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 -2.435 174.164 176.600 -0.001 0.000 0.936 6 K CA -1.677 54.609 56.287 -0.002 0.000 0.801 6 K CB 1.633 34.132 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 -0.237 62.863 63.100 -0.000 0.000 1.124 7 P CB 0.877 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 1.295 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 0.726 121.227 120.500 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 56.770 56.100 0.003 0.000 1.183 9 R CB -0.842 29.459 30.300 0.002 0.000 1.157 9 R HN 0.542 nan 8.270 nan 0.000 0.577 10 S N 0.075 115.778 115.700 0.004 0.000 3.949 10 S HA -0.356 4.114 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 -0.934 62.268 63.200 0.004 0.000 2.216 10 S HN 0.645 nan 8.310 nan 0.000 0.468 11 K N 1.738 122.140 120.400 0.004 0.000 2.402 11 K HA 0.186 4.506 4.320 0.000 0.000 0.265 11 K C 1.335 177.937 176.600 0.004 0.000 0.978 11 K CA 0.972 57.261 56.287 0.003 0.000 0.913 11 K CB 0.181 32.681 32.500 0.000 0.000 0.954 11 K HN 0.486 nan 8.250 nan 0.000 0.511 12 R N 0.705 121.207 120.500 0.003 0.000 2.248 12 R HA -0.199 4.141 4.340 0.000 0.000 0.154 12 R C 1.433 177.740 176.300 0.011 0.000 0.881 12 R CA 2.354 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 0.152 108.958 108.800 0.011 0.000 2.535 13 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 13 G HA3 -0.134 3.826 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 1.055 46.164 45.100 0.014 0.000 0.769 13 G HN 0.404 nan 8.290 nan 0.000 0.549 14 M N -1.124 118.490 119.600 0.023 0.000 2.429 14 M HA 0.257 4.737 4.480 0.000 0.000 0.265 14 M C 2.451 178.783 176.300 0.053 0.000 1.120 14 M CA 0.394 55.714 55.300 0.035 0.000 1.173 14 M CB 0.094 32.708 32.600 0.024 0.000 1.343 14 M HN 0.077 nan 8.290 nan 0.000 0.464 15 R N 0.266 120.784 120.500 0.030 0.000 2.148 15 R HA -0.101 4.239 4.340 0.000 0.000 0.227 15 R C 2.193 178.531 176.300 0.063 0.000 1.103 15 R CA 0.943 57.058 56.100 0.024 0.000 0.983 15 R CB -0.175 30.121 30.300 -0.007 0.000 0.874 15 R HN 0.204 nan 8.270 nan 0.000 0.451 16 R N 0.573 121.103 120.500 0.050 0.000 2.200 16 R HA -0.072 4.268 4.340 0.000 0.000 0.234 16 R C 1.550 177.889 176.300 0.065 0.000 1.127 16 R CA 1.411 57.540 56.100 0.047 0.000 0.989 16 R CB -0.230 30.087 30.300 0.029 0.000 0.869 16 R HN 0.175 nan 8.270 nan 0.000 0.459 17 S N 0.234 115.989 115.700 0.092 0.000 2.359 17 S HA -0.168 4.302 4.470 0.000 0.000 0.223 17 S C 1.232 175.864 174.600 0.053 0.000 1.039 17 S CA 1.590 59.837 58.200 0.078 0.000 1.042 17 S CB -0.391 62.885 63.200 0.127 0.000 0.915 17 S HN 0.574 nan 8.310 nan 0.000 0.439 18 H N 0.869 119.938 119.070 -0.002 0.000 2.556 18 H HA 0.155 4.711 4.556 0.000 0.000 0.273 18 H C 0.524 175.851 175.328 -0.002 0.000 1.030 18 H CA 0.473 56.520 56.048 -0.002 0.000 1.156 18 H CB -0.048 29.713 29.762 -0.001 0.000 1.326 18 H HN 0.290 nan 8.280 nan 0.000 0.609 19 D N -0.650 119.804 120.400 0.090 0.000 2.441 19 D HA 0.178 4.818 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 0.224 41.050 40.800 0.044 0.000 0.990 19 D HN 0.293 nan 8.370 nan 0.000 0.505 20 A N 0.777 123.602 122.820 0.009 0.000 2.448 20 A HA 0.319 4.639 4.320 0.000 0.000 0.239 20 A C 0.388 177.969 177.584 -0.005 0.000 1.080 20 A CA 0.003 52.038 52.037 -0.003 0.000 0.779 20 A CB 0.292 19.284 19.000 -0.014 0.000 1.026 20 A HN 0.145 nan 8.150 nan 0.000 0.499 21 L N -0.188 121.031 121.223 -0.006 0.000 2.569 21 L HA 0.593 4.933 4.340 0.000 0.000 0.247 21 L C 1.131 177.994 176.870 -0.012 0.000 1.135 21 L CA 0.217 55.053 54.840 -0.007 0.000 0.812 21 L CB 1.508 43.563 42.059 -0.006 0.000 1.431 21 L HN 0.964 nan 8.230 nan 0.000 0.499 22 T N -1.750 112.797 114.554 -0.012 0.000 2.907 22 T HA 0.838 5.188 4.350 0.000 0.000 0.290 22 T C -0.798 173.893 174.700 -0.015 0.000 1.066 22 T CA -0.754 61.338 62.100 -0.014 0.000 1.012 22 T CB 1.702 70.562 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 0.508 178.082 177.584 -0.017 0.000 1.165 23 A CA -0.641 51.386 52.037 -0.017 0.000 0.813 23 A CB 0.778 19.768 19.000 -0.017 0.000 1.197 23 A HN 1.531 nan 8.150 nan 0.000 0.484 24 V N -0.173 119.729 119.914 -0.020 0.000 3.513 24 V HA 0.966 5.086 4.120 0.000 0.000 0.297 24 V C -0.076 176.007 176.094 -0.018 0.000 1.058 24 V CA -0.083 62.206 62.300 -0.019 0.000 1.003 24 V CB 1.124 32.931 31.823 -0.026 0.000 1.236 24 V HN 1.263 nan 8.190 nan 0.000 0.436 25 T N -0.872 113.673 114.554 -0.016 0.000 4.391 25 T HA 0.549 4.899 4.350 0.000 0.000 0.384 25 T C -0.661 174.033 174.700 -0.011 0.000 1.000 25 T CA 0.075 62.166 62.100 -0.015 0.000 1.038 25 T CB 0.193 69.054 68.868 -0.012 0.000 1.175 25 T HN 1.364 nan 8.240 nan 0.000 0.466 26 S N 2.030 117.722 115.700 -0.014 0.000 2.705 26 S HA 0.872 5.342 4.470 0.000 0.000 0.280 26 S C -1.019 173.571 174.600 -0.017 0.000 1.174 26 S CA -0.819 57.376 58.200 -0.008 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 1.648 122.859 121.223 -0.021 0.000 2.567 27 L HA 0.488 4.828 4.340 0.000 0.000 0.238 27 L C 1.679 178.515 176.870 -0.057 0.000 1.168 27 L CA 0.593 55.408 54.840 -0.040 0.000 0.817 27 L CB 0.910 42.938 42.059 -0.052 0.000 1.409 27 L HN 0.925 nan 8.230 nan 0.000 0.502 28 S N -1.743 113.908 115.700 -0.083 0.000 2.514 28 S HA 0.293 4.763 4.470 0.000 0.000 0.223 28 S C 0.331 174.809 174.600 -0.204 0.000 1.046 28 S CA 0.210 58.347 58.200 -0.105 0.000 0.914 28 S CB 0.474 63.629 63.200 -0.075 0.000 0.807 28 S HN 0.350 nan 8.310 nan 0.000 0.497 29 V N 2.561 122.336 119.914 -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 -0.288 0.000 0.682 29 V CA 0.646 62.708 62.300 -0.396 0.000 2.049 29 V CB -0.817 30.488 31.823 -0.864 0.000 2.482 29 V HN 0.799 nan 8.190 nan 0.000 0.507 30 D N 2.481 122.737 120.400 -0.241 0.000 2.103 30 D HA -0.233 4.407 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 2.271 56.213 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 0.719 nan 8.370 nan 0.000 0.447 31 K N -0.384 119.997 120.400 -0.031 0.000 1.965 31 K HA 0.023 4.343 4.320 0.000 0.000 0.214 31 K C 0.805 177.413 176.600 0.013 0.000 1.046 31 K CA 1.256 57.578 56.287 0.059 0.000 0.944 31 K CB -0.627 32.026 32.500 0.256 0.000 0.726 31 K HN 0.047 nan 8.250 nan 0.000 0.441 32 T N 1.161 115.682 114.554 -0.054 0.000 2.769 32 T HA 0.052 4.402 4.350 0.000 0.000 0.293 32 T C 0.163 174.825 174.700 -0.063 0.000 0.931 32 T CA -0.067 62.008 62.100 -0.042 0.000 1.139 32 T CB 0.458 69.286 68.868 -0.067 0.000 0.881 32 T HN 0.104 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 0.263 4.733 4.470 0.000 0.000 0.228 33 S C 1.396 175.981 174.600 -0.025 0.000 0.953 33 S CA -0.053 58.129 58.200 -0.029 0.000 0.983 33 S CB 0.107 63.298 63.200 -0.014 0.000 0.784 33 S HN 0.919 nan 8.310 nan 0.000 0.498 34 G N 1.005 109.788 108.800 -0.027 0.000 3.249 34 G HA2 0.128 4.088 3.960 0.000 0.000 0.143 34 G HA3 0.128 4.088 3.960 0.000 0.000 0.143 34 G C 0.533 175.427 174.900 -0.009 0.000 1.393 34 G CA 0.067 45.158 45.100 -0.015 0.000 1.216 34 G HN 0.266 nan 8.290 nan 0.000 0.728 35 E N 0.831 121.044 120.200 0.021 0.000 1.939 35 E HA -0.400 3.950 4.350 0.000 0.000 0.227 35 E C 1.593 178.236 176.600 0.072 0.000 0.964 35 E CA 2.703 59.149 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 0.445 nan 8.360 nan 0.000 0.571 36 K N -1.313 119.117 120.400 0.050 0.000 3.580 36 K HA -0.374 3.946 4.320 0.000 0.000 0.288 36 K C 0.503 177.207 176.600 0.174 0.000 1.160 36 K CA 2.217 58.494 56.287 -0.017 0.000 1.053 36 K CB -1.148 31.279 32.500 -0.122 0.000 1.362 36 K HN 0.658 nan 8.250 nan 0.000 0.436 37 H N -1.811 117.266 119.070 0.011 0.000 1.452 37 H HA -0.184 4.372 4.556 0.000 0.000 0.090 37 H C -0.588 174.756 175.328 0.027 0.000 0.731 37 H CA 1.407 57.475 56.048 0.034 0.000 1.901 37 H CB -1.060 28.747 29.762 0.075 0.000 2.257 37 H HN 0.212 nan 8.280 nan 0.000 0.961 38 L N 1.558 122.894 121.223 0.189 0.000 2.313 38 L HA 0.406 4.746 4.340 0.000 0.000 0.283 38 L C 0.882 177.831 176.870 0.132 0.000 1.013 38 L CA 0.173 55.074 54.840 0.102 0.000 0.816 38 L CB 0.987 43.080 42.059 0.057 0.000 1.236 38 L HN 0.539 nan 8.230 nan 0.000 0.419 39 R N 1.934 122.494 120.500 0.100 0.000 3.891 39 R HA -0.274 4.066 4.340 0.000 0.000 0.297 39 R C -0.062 176.349 176.300 0.185 0.000 1.226 39 R CA 1.245 57.413 56.100 0.113 0.000 0.848 39 R CB -1.378 28.977 30.300 0.091 0.000 1.224 39 R HN 0.770 nan 8.270 nan 0.000 0.530 40 H N -2.148 116.962 119.070 0.067 0.000 2.615 40 H HA 0.096 4.652 4.556 0.000 0.000 0.346 40 H C 0.749 176.093 175.328 0.026 0.000 1.200 40 H CA -0.412 55.677 56.048 0.069 0.000 1.264 40 H CB 1.436 31.217 29.762 0.031 0.000 1.699 40 H HN 0.174 nan 8.280 nan 0.000 0.567 41 H N 1.272 119.930 119.070 -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 0.555 29.814 29.762 -0.839 0.000 1.421 41 H HN 0.453 nan 8.280 nan 0.000 0.532 42 I N -1.473 118.711 120.570 -0.644 0.000 2.639 42 I HA -0.004 4.166 4.170 0.000 0.000 0.293 42 I C -0.054 175.978 176.117 -0.140 0.000 1.762 42 I CA 0.018 61.123 61.300 -0.324 0.000 0.993 42 I CB 1.378 39.171 38.000 -0.345 0.000 1.518 42 I HN 0.096 nan 8.210 nan 0.000 0.517 43 T N 3.877 118.421 114.554 -0.017 0.000 3.031 43 T HA 0.152 4.502 4.350 0.000 0.000 0.254 43 T C 1.650 176.386 174.700 0.060 0.000 1.060 43 T CA 1.513 63.621 62.100 0.014 0.000 1.135 43 T CB 0.006 68.753 68.868 -0.202 0.000 0.896 43 T HN 0.774 nan 8.240 nan 0.000 0.472 44 A N 1.465 124.331 122.820 0.077 0.000 1.944 44 A HA -0.226 4.094 4.320 0.000 0.000 0.222 44 A C 1.701 179.370 177.584 0.143 0.000 1.237 44 A CA 2.844 54.948 52.037 0.111 0.000 0.668 44 A CB -0.632 18.453 19.000 0.142 0.000 0.830 44 A HN 0.658 nan 8.150 nan 0.000 0.471 45 D N -3.616 116.935 120.400 0.252 0.000 2.514 45 D HA 0.381 5.021 4.640 0.000 0.000 0.225 45 D C 0.795 177.267 176.300 0.286 0.000 1.159 45 D CA 0.784 54.938 54.000 0.257 0.000 0.823 45 D CB 0.283 41.223 40.800 0.233 0.000 1.097 45 D HN 0.792 nan 8.370 nan 0.000 0.519 46 G N 1.716 110.667 108.800 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 0.606 45.827 45.100 0.203 0.000 1.199 46 G HN 0.427 nan 8.290 nan 0.000 0.513 47 Y N -2.555 117.747 120.300 0.003 0.000 2.470 47 Y HA 0.670 5.220 4.550 0.000 0.000 0.341 47 Y C 0.365 176.163 175.900 -0.170 0.000 1.021 47 Y CA -2.445 55.632 58.100 -0.039 0.000 1.025 47 Y CB 0.859 39.296 38.460 -0.040 0.000 1.266 47 Y HN 0.101 nan 8.280 nan 0.000 0.448 48 Y N 2.698 122.741 120.300 -0.428 0.000 2.476 48 Y HA 0.338 4.888 4.550 0.000 0.000 0.283 48 Y C 1.919 177.266 175.900 -0.923 0.000 1.109 48 Y CA 1.162 58.673 58.100 -0.983 0.000 1.246 48 Y CB 0.515 38.687 38.460 -0.481 0.000 1.068 48 Y HN 0.817 nan 8.280 nan 0.000 0.552 49 R N -1.262 119.207 120.500 -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 0.618 30.975 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 -1.501 173.437 174.900 0.065 0.000 1.207 50 G CA -0.922 44.215 45.100 0.061 0.000 0.928 50 G HN -0.009 nan 8.290 nan 0.000 0.495 51 R N 0.766 121.283 120.500 0.028 0.000 2.816 51 R HA 0.436 4.776 4.340 0.000 0.000 0.344 51 R C -0.587 175.742 176.300 0.048 0.000 1.065 51 R CA 0.428 56.544 56.100 0.027 0.000 0.995 51 R CB -0.346 29.962 30.300 0.013 0.000 0.984 51 R HN 0.262 nan 8.270 nan 0.000 0.435 52 K N 1.521 121.967 120.400 0.076 0.000 2.553 52 K HA 0.368 4.688 4.320 0.000 0.000 0.250 52 K C -0.182 176.475 176.600 0.096 0.000 0.953 52 K CA -0.571 55.768 56.287 0.086 0.000 0.800 52 K CB 1.090 33.660 32.500 0.115 0.000 1.243 52 K HN 0.145 nan 8.250 nan 0.000 0.435 53 V N 1.633 121.591 119.914 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 1.582 63.924 62.300 0.069 0.000 3.099 53 V CB -1.422 30.457 31.823 0.094 0.000 0.190 53 V HN 0.808 nan 8.190 nan 0.000 0.089 54 I N -0.303 120.307 120.570 0.067 0.000 2.389 54 I HA 0.901 5.071 4.170 0.000 0.000 0.288 54 I C -0.240 175.895 176.117 0.031 0.000 0.999 54 I CA 0.137 61.462 61.300 0.041 0.000 1.129 54 I CB 1.523 39.540 38.000 0.030 0.000 1.288 54 I HN 1.085 nan 8.210 nan 0.000 0.444 55 A N 5.340 128.153 122.820 -0.011 0.000 3.136 55 A HA 0.648 4.968 4.320 0.000 0.000 0.299 55 A C -0.701 176.830 177.584 -0.089 0.000 1.197 55 A CA -0.902 51.082 52.037 -0.088 0.000 0.640 55 A CB 0.778 19.690 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 -0.131 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