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 3e1d_1_T 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 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 V N 0.767 120.682 119.914 0.001 0.000 2.720 2 V HA 0.205 4.325 4.120 0.000 0.000 0.307 2 V C 0.852 176.947 176.094 0.001 0.000 1.071 2 V CA -0.010 62.291 62.300 0.001 0.000 1.199 2 V CB 0.351 32.175 31.823 0.001 0.000 0.900 2 V HN 0.970 nan 8.190 nan 0.000 0.494 3 Q N 2.967 122.768 119.800 0.001 0.000 2.520 3 Q HA -0.098 4.242 4.340 0.000 0.000 0.320 3 Q C 0.162 176.163 176.000 0.001 0.000 1.104 3 Q CA 1.058 56.862 55.803 0.002 0.000 1.062 3 Q CB 0.323 29.061 28.738 0.002 0.000 1.005 3 Q HN 0.996 nan 8.270 nan 0.000 0.390 4 Q N 2.674 122.475 119.800 0.001 0.000 2.064 4 Q HA 0.135 4.475 4.340 0.000 0.000 0.213 4 Q C -0.906 175.095 176.000 0.001 0.000 0.779 4 Q CA -0.181 55.623 55.803 0.001 0.000 1.032 4 Q CB 0.570 29.309 28.738 0.001 0.000 1.203 4 Q HN 0.728 nan 8.270 nan 0.000 0.457 5 N N -0.838 117.863 118.700 0.001 0.000 2.853 5 N HA 0.169 4.909 4.740 0.000 0.000 0.258 5 N C -1.247 174.264 175.510 0.001 0.000 1.444 5 N CA -0.663 52.388 53.050 0.001 0.000 0.837 5 N CB 0.666 39.154 38.487 0.001 0.000 1.489 5 N HN 0.037 nan 8.380 nan 0.000 0.529 6 K N -0.088 120.313 120.400 0.001 0.000 2.620 6 K HA -0.057 4.264 4.320 0.000 0.000 0.276 6 K C -1.888 174.713 176.600 0.001 0.000 0.978 6 K CA -0.150 56.138 56.287 0.001 0.000 1.032 6 K CB -0.821 31.679 32.500 0.001 0.000 0.832 6 K HN 0.576 nan 8.250 nan 0.000 0.496 7 P HA 0.077 nan 4.420 nan 0.000 0.279 7 P C -0.099 177.202 177.300 0.001 0.000 1.282 7 P CA -0.538 62.562 63.100 0.001 0.000 0.788 7 P CB 0.315 32.016 31.700 0.001 0.000 1.139 8 T N -1.012 113.543 114.554 0.001 0.000 3.541 8 T HA 0.014 4.364 4.350 0.000 0.000 0.255 8 T C 1.056 175.756 174.700 0.000 0.000 1.158 8 T CA 0.110 62.211 62.100 0.001 0.000 1.000 8 T CB -0.578 68.291 68.868 0.001 0.000 1.008 8 T HN 0.200 nan 8.240 nan 0.000 0.568 9 R N 1.537 122.037 120.500 0.000 0.000 2.827 9 R HA 0.141 4.481 4.340 0.000 0.000 0.269 9 R C 1.600 177.900 176.300 -0.001 0.000 1.048 9 R CA 0.214 56.314 56.100 -0.001 0.000 1.173 9 R CB 0.111 30.411 30.300 -0.000 0.000 1.070 9 R HN 0.294 nan 8.270 nan 0.000 0.498 10 S N 1.575 117.274 115.700 -0.002 0.000 3.099 10 S HA -0.371 4.099 4.470 0.000 0.000 0.537 10 S C 1.480 176.079 174.600 -0.002 0.000 0.920 10 S CA 2.405 60.603 58.200 -0.002 0.000 3.388 10 S CB -0.736 62.463 63.200 -0.002 0.000 2.350 10 S HN 0.786 nan 8.310 nan 0.000 0.540 11 K N 1.085 121.484 120.400 -0.001 0.000 2.442 11 K HA -0.130 4.190 4.320 0.000 0.000 0.199 11 K C 2.092 178.693 176.600 0.001 0.000 1.044 11 K CA 1.078 57.365 56.287 0.000 0.000 0.941 11 K CB 0.056 32.557 32.500 0.001 0.000 0.759 11 K HN 0.180 nan 8.250 nan 0.000 0.472 12 R N -0.954 119.546 120.500 0.001 0.000 2.072 12 R HA 0.076 4.416 4.340 0.000 0.000 0.214 12 R C 2.364 178.664 176.300 0.000 0.000 1.168 12 R CA 1.237 57.338 56.100 0.002 0.000 1.020 12 R CB -1.129 29.172 30.300 0.002 0.000 0.914 12 R HN 0.305 nan 8.270 nan 0.000 0.449 13 G N 1.249 110.048 108.800 -0.001 0.000 2.479 13 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 13 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 13 G C 1.458 176.354 174.900 -0.005 0.000 1.115 13 G CA 0.743 45.842 45.100 -0.003 0.000 0.757 13 G HN 0.251 nan 8.290 nan 0.000 0.560 14 M N 1.095 120.692 119.600 -0.006 0.000 2.358 14 M HA -0.042 4.438 4.480 0.000 0.000 0.264 14 M C 2.349 178.639 176.300 -0.015 0.000 1.064 14 M CA 1.312 56.606 55.300 -0.011 0.000 1.093 14 M CB 0.058 32.652 32.600 -0.009 0.000 1.401 14 M HN 0.270 nan 8.290 nan 0.000 0.440 15 R N -0.267 120.226 120.500 -0.011 0.000 2.395 15 R HA -0.023 4.317 4.340 0.000 0.000 0.202 15 R C 1.394 177.679 176.300 -0.025 0.000 1.088 15 R CA 0.639 56.733 56.100 -0.011 0.000 1.090 15 R CB -1.168 29.134 30.300 0.002 0.000 0.876 15 R HN 0.249 nan 8.270 nan 0.000 0.477 16 R N 0.871 121.349 120.500 -0.036 0.000 2.241 16 R HA -0.078 4.262 4.340 0.000 0.000 0.224 16 R C 1.666 177.913 176.300 -0.089 0.000 1.101 16 R CA 1.333 57.405 56.100 -0.046 0.000 0.995 16 R CB -0.359 29.919 30.300 -0.037 0.000 0.870 16 R HN 0.630 nan 8.270 nan 0.000 0.463 17 S N -0.495 115.113 115.700 -0.154 0.000 2.374 17 S HA -0.198 4.273 4.470 0.000 0.000 0.227 17 S C 1.265 175.555 174.600 -0.517 0.000 1.037 17 S CA 1.425 59.429 58.200 -0.326 0.000 1.024 17 S CB -0.359 62.593 63.200 -0.415 0.000 0.861 17 S HN 0.556 nan 8.310 nan 0.000 0.456 18 H N 0.291 119.361 119.070 0.001 0.000 2.520 18 H HA 0.343 4.899 4.556 0.000 0.000 0.284 18 H C 0.309 175.638 175.328 0.001 0.000 1.037 18 H CA 0.043 56.092 56.048 0.001 0.000 1.168 18 H CB 0.241 30.004 29.762 0.001 0.000 1.497 18 H HN 0.375 nan 8.280 nan 0.000 0.547 19 D N 0.899 121.320 120.400 0.035 0.000 2.352 19 D HA 0.061 4.702 4.640 0.000 0.000 0.232 19 D C 1.226 177.537 176.300 0.017 0.000 1.055 19 D CA 0.139 54.154 54.000 0.025 0.000 0.891 19 D CB -0.047 40.757 40.800 0.006 0.000 0.897 19 D HN 0.425 nan 8.370 nan 0.000 0.529 20 A N 0.184 123.014 122.820 0.016 0.000 2.325 20 A HA 0.499 4.819 4.320 0.000 0.000 0.260 20 A C 0.203 177.798 177.584 0.019 0.000 1.133 20 A CA 0.000 52.042 52.037 0.008 0.000 0.801 20 A CB 0.400 19.399 19.000 -0.001 0.000 1.092 20 A HN 0.189 nan 8.150 nan 0.000 0.504 21 L N -1.311 119.920 121.223 0.013 0.000 2.359 21 L HA 0.529 4.869 4.340 0.000 0.000 0.256 21 L C -0.007 176.870 176.870 0.012 0.000 1.026 21 L CA -0.805 54.042 54.840 0.012 0.000 0.828 21 L CB 2.497 44.559 42.059 0.006 0.000 1.406 21 L HN 0.809 nan 8.230 nan 0.000 0.413 22 T N -1.547 113.014 114.554 0.011 0.000 2.733 22 T HA 0.541 4.891 4.350 0.000 0.000 0.294 22 T C 0.321 175.024 174.700 0.005 0.000 0.956 22 T CA -0.573 61.533 62.100 0.010 0.000 0.987 22 T CB 1.464 70.339 68.868 0.012 0.000 0.920 22 T HN 0.663 nan 8.240 nan 0.000 0.470 23 A N 4.385 127.208 122.820 0.003 0.000 2.916 23 A HA 0.481 4.801 4.320 0.000 0.000 0.254 23 A C 1.011 178.594 177.584 -0.001 0.000 1.544 23 A CA -0.721 51.316 52.037 -0.000 0.000 1.224 23 A CB -1.503 17.496 19.000 -0.001 0.000 1.012 23 A HN 1.232 nan 8.150 nan 0.000 0.636 24 V N -0.465 119.449 119.914 -0.000 0.000 2.843 24 V HA 0.242 4.362 4.120 0.000 0.000 0.305 24 V C 0.789 176.879 176.094 -0.006 0.000 1.120 24 V CA 0.219 62.519 62.300 -0.001 0.000 1.254 24 V CB -1.002 30.823 31.823 0.002 0.000 0.901 24 V HN 0.667 nan 8.190 nan 0.000 0.503 25 T N 1.946 116.498 114.554 -0.004 0.000 2.770 25 T HA 0.582 4.932 4.350 0.000 0.000 0.281 25 T C 0.210 174.903 174.700 -0.010 0.000 0.981 25 T CA -0.002 62.093 62.100 -0.007 0.000 0.955 25 T CB 1.418 70.284 68.868 -0.004 0.000 1.060 25 T HN 1.364 nan 8.240 nan 0.000 0.531 26 S N -0.651 115.040 115.700 -0.013 0.000 2.543 26 S HA 0.480 4.950 4.470 0.000 0.000 0.273 26 S C -1.338 173.252 174.600 -0.018 0.000 1.152 26 S CA -0.936 57.253 58.200 -0.018 0.000 0.910 26 S CB 0.600 63.782 63.200 -0.030 0.000 1.105 26 S HN 0.690 nan 8.310 nan 0.000 0.465 27 L N 4.478 125.689 121.223 -0.019 0.000 2.265 27 L HA 0.338 4.678 4.340 0.000 0.000 0.288 27 L C 1.755 178.605 176.870 -0.034 0.000 1.058 27 L CA -0.411 54.413 54.840 -0.028 0.000 0.809 27 L CB 1.506 43.543 42.059 -0.037 0.000 1.179 27 L HN 0.948 nan 8.230 nan 0.000 0.429 28 S N 2.481 118.164 115.700 -0.029 0.000 2.338 28 S HA -0.089 4.381 4.470 0.000 0.000 0.218 28 S C 0.875 175.457 174.600 -0.029 0.000 1.032 28 S CA 0.182 58.368 58.200 -0.024 0.000 0.999 28 S CB -0.321 62.869 63.200 -0.017 0.000 0.905 28 S HN 0.396 nan 8.310 nan 0.000 0.439 29 V N 4.016 123.908 119.914 -0.037 0.000 5.713 29 V HA -0.234 3.886 4.120 0.000 0.000 0.270 29 V C 0.988 177.072 176.094 -0.017 0.000 0.711 29 V CA 1.063 63.336 62.300 -0.046 0.000 0.976 29 V CB -2.155 29.602 31.823 -0.110 0.000 1.124 29 V HN 0.860 nan 8.190 nan 0.000 0.430 30 D N 2.004 122.407 120.400 0.005 0.000 2.403 30 D HA -0.148 4.493 4.640 0.000 0.000 0.227 30 D C 1.544 177.881 176.300 0.062 0.000 0.995 30 D CA 0.755 54.770 54.000 0.025 0.000 0.928 30 D CB 0.056 40.867 40.800 0.019 0.000 0.887 30 D HN 0.537 nan 8.370 nan 0.000 0.529 31 K N -0.144 120.314 120.400 0.097 0.000 2.152 31 K HA -0.014 4.306 4.320 0.000 0.000 0.206 31 K C -0.072 176.733 176.600 0.342 0.000 1.048 31 K CA 0.989 57.409 56.287 0.221 0.000 0.933 31 K CB -0.041 32.595 32.500 0.226 0.000 0.721 31 K HN 0.147 nan 8.250 nan 0.000 0.447 32 T N -0.333 114.389 114.554 0.280 0.000 3.038 32 T HA 0.101 4.451 4.350 0.000 0.000 0.344 32 T C 0.452 175.191 174.700 0.064 0.000 1.054 32 T CA -0.170 62.015 62.100 0.143 0.000 1.092 32 T CB 1.384 70.377 68.868 0.209 0.000 1.031 32 T HN 0.189 nan 8.240 nan 0.000 0.482 33 S N 1.781 117.495 115.700 0.023 0.000 2.423 33 S HA 0.064 4.534 4.470 0.000 0.000 0.231 33 S C 1.768 176.369 174.600 0.002 0.000 1.014 33 S CA 1.003 59.209 58.200 0.009 0.000 0.965 33 S CB 0.025 63.225 63.200 0.001 0.000 0.785 33 S HN 0.776 nan 8.310 nan 0.000 0.495 34 G N -0.079 108.720 108.800 -0.001 0.000 3.102 34 G HA2 0.230 4.190 3.960 0.000 0.000 0.204 34 G HA3 0.230 4.190 3.960 0.000 0.000 0.204 34 G C 0.662 175.567 174.900 0.009 0.000 1.155 34 G CA -0.278 44.822 45.100 0.001 0.000 0.931 34 G HN 0.302 nan 8.290 nan 0.000 0.691 35 E N 0.920 121.121 120.200 0.001 0.000 2.445 35 E HA 0.165 4.515 4.350 0.000 0.000 0.189 35 E C 0.931 177.554 176.600 0.038 0.000 1.069 35 E CA 0.080 56.484 56.400 0.006 0.000 0.871 35 E CB 0.516 30.194 29.700 -0.037 0.000 0.991 35 E HN 0.384 nan 8.360 nan 0.000 0.481 36 K N 0.115 120.556 120.400 0.069 0.000 2.399 36 K HA 0.302 4.622 4.320 0.000 0.000 0.247 36 K C -0.612 176.128 176.600 0.233 0.000 1.036 36 K CA -0.395 55.950 56.287 0.097 0.000 0.977 36 K CB 0.727 33.266 32.500 0.064 0.000 1.272 36 K HN -0.025 nan 8.250 nan 0.000 0.501 37 H N -1.115 117.971 119.070 0.026 0.000 3.014 37 H HA 0.106 4.662 4.556 0.000 0.000 0.337 37 H C 0.693 176.059 175.328 0.063 0.000 1.320 37 H CA -0.322 55.772 56.048 0.076 0.000 1.128 37 H CB 0.972 30.844 29.762 0.185 0.000 1.862 37 H HN 0.468 nan 8.280 nan 0.000 0.536 38 L N -0.639 120.643 121.223 0.097 0.000 2.211 38 L HA -0.164 4.176 4.340 0.000 0.000 0.216 38 L C 1.668 178.564 176.870 0.045 0.000 1.092 38 L CA 2.188 57.049 54.840 0.035 0.000 0.767 38 L CB 0.083 42.155 42.059 0.022 0.000 0.894 38 L HN 0.503 nan 8.230 nan 0.000 0.437 39 R N -1.756 118.795 120.500 0.085 0.000 2.725 39 R HA 0.082 4.422 4.340 0.000 0.000 0.207 39 R C 0.714 177.078 176.300 0.106 0.000 0.924 39 R CA -0.215 55.920 56.100 0.060 0.000 1.098 39 R CB 0.091 30.430 30.300 0.065 0.000 1.602 39 R HN 0.487 nan 8.270 nan 0.000 0.615 40 H N 1.326 120.441 119.070 0.075 0.000 3.184 40 H HA -0.084 4.472 4.556 0.000 0.000 0.274 40 H C 0.425 175.824 175.328 0.117 0.000 0.962 40 H CA 0.210 56.314 56.048 0.094 0.000 1.441 40 H CB 0.635 30.450 29.762 0.089 0.000 1.518 40 H HN 0.281 nan 8.280 nan 0.000 0.539 41 H N 5.432 124.394 119.070 -0.181 0.000 2.421 41 H HA 0.034 4.590 4.556 0.000 0.000 0.298 41 H C 0.222 175.441 175.328 -0.181 0.000 1.087 41 H CA 1.172 57.102 56.048 -0.197 0.000 1.330 41 H CB 0.365 29.944 29.762 -0.305 0.000 1.388 41 H HN 0.528 nan 8.280 nan 0.000 0.526 42 I N -0.017 120.422 120.570 -0.219 0.000 2.710 42 I HA -0.042 4.128 4.170 0.000 0.000 0.290 42 I C 1.038 176.930 176.117 -0.374 0.000 1.318 42 I CA 0.021 61.203 61.300 -0.197 0.000 1.045 42 I CB 1.777 39.699 38.000 -0.130 0.000 1.307 42 I HN -0.086 nan 8.210 nan 0.000 0.424 43 T N 4.589 119.018 114.554 -0.210 0.000 3.051 43 T HA 0.126 4.476 4.350 0.000 0.000 0.269 43 T C 1.042 175.734 174.700 -0.013 0.000 1.127 43 T CA 1.874 63.895 62.100 -0.131 0.000 1.107 43 T CB 0.078 68.881 68.868 -0.109 0.000 0.898 43 T HN 0.746 nan 8.240 nan 0.000 0.517 44 A N 1.307 124.103 122.820 -0.039 0.000 1.949 44 A HA 0.243 4.563 4.320 0.000 0.000 0.200 44 A C 1.587 179.169 177.584 -0.002 0.000 2.254 44 A CA 0.517 52.549 52.037 -0.009 0.000 1.206 44 A CB -0.264 18.725 19.000 -0.019 0.000 1.110 44 A HN 0.540 nan 8.150 nan 0.000 0.628 45 D N 0.244 120.632 120.400 -0.019 0.000 2.349 45 D HA 0.209 4.849 4.640 0.000 0.000 0.224 45 D C 0.942 177.260 176.300 0.030 0.000 1.029 45 D CA 0.911 54.912 54.000 0.001 0.000 0.879 45 D CB -0.403 40.388 40.800 -0.015 0.000 0.906 45 D HN 1.167 nan 8.370 nan 0.000 0.528 46 G N 1.309 110.129 108.800 0.033 0.000 2.333 46 G HA2 -0.331 3.629 3.960 0.000 0.000 0.296 46 G HA3 -0.331 3.629 3.960 0.000 0.000 0.296 46 G C -0.328 174.638 174.900 0.110 0.000 1.059 46 G CA 0.148 45.293 45.100 0.075 0.000 1.050 46 G HN 0.613 nan 8.290 nan 0.000 0.508 47 Y N -0.823 119.404 120.300 -0.121 0.000 2.314 47 Y HA 0.535 5.085 4.550 0.000 0.000 0.334 47 Y C 1.323 177.092 175.900 -0.218 0.000 1.266 47 Y CA -0.105 57.875 58.100 -0.200 0.000 1.391 47 Y CB 0.833 39.064 38.460 -0.383 0.000 1.306 47 Y HN 0.182 nan 8.280 nan 0.000 0.558 48 Y N 1.860 121.580 120.300 -0.967 0.000 3.199 48 Y HA 0.271 4.821 4.550 0.000 0.000 0.211 48 Y C 1.673 176.662 175.900 -1.518 0.000 0.959 48 Y CA 0.285 57.766 58.100 -1.032 0.000 1.528 48 Y CB 0.432 38.692 38.460 -0.333 0.000 1.487 48 Y HN 0.585 nan 8.280 nan 0.000 0.403 49 R N -1.021 118.992 120.500 -0.812 0.000 4.512 49 R HA 0.338 4.678 4.340 0.000 0.000 0.113 49 R C 1.199 177.466 176.300 -0.055 0.000 1.445 49 R CA 0.666 56.570 56.100 -0.327 0.000 1.001 49 R CB -0.304 29.939 30.300 -0.096 0.000 1.175 49 R HN 0.313 nan 8.270 nan 0.000 0.408 50 G N 0.947 109.746 108.800 -0.002 0.000 3.229 50 G HA2 0.107 4.067 3.960 0.000 0.000 0.165 50 G HA3 0.107 4.067 3.960 0.000 0.000 0.165 50 G C -0.556 174.394 174.900 0.083 0.000 1.753 50 G CA -0.342 44.793 45.100 0.058 0.000 1.054 50 G HN 0.157 nan 8.290 nan 0.000 0.544 51 R N 0.932 121.463 120.500 0.052 0.000 2.565 51 R HA 0.295 4.635 4.340 0.000 0.000 0.286 51 R C 0.752 177.073 176.300 0.036 0.000 1.256 51 R CA -0.201 55.929 56.100 0.050 0.000 1.238 51 R CB 0.209 30.529 30.300 0.033 0.000 1.153 51 R HN 0.515 nan 8.270 nan 0.000 0.553 52 K N 1.388 121.817 120.400 0.049 0.000 2.057 52 K HA -0.075 4.245 4.320 0.000 0.000 0.197 52 K C 1.591 178.213 176.600 0.036 0.000 1.055 52 K CA 1.352 57.663 56.287 0.039 0.000 1.028 52 K CB -0.155 32.378 32.500 0.055 0.000 1.289 52 K HN 0.197 nan 8.250 nan 0.000 0.462 53 V N -0.719 119.222 119.914 0.045 0.000 2.232 53 V HA -0.098 4.022 4.120 0.000 0.000 0.239 53 V C 1.991 178.105 176.094 0.033 0.000 1.040 53 V CA 2.040 64.363 62.300 0.038 0.000 0.996 53 V CB -0.927 30.923 31.823 0.046 0.000 0.638 53 V HN 0.728 nan 8.190 nan 0.000 0.453 54 I N -1.776 118.815 120.570 0.036 0.000 4.442 54 I HA 0.734 4.904 4.170 0.000 0.000 0.331 54 I C 1.067 177.201 176.117 0.028 0.000 1.364 54 I CA -0.059 61.258 61.300 0.027 0.000 1.207 54 I CB 0.061 38.072 38.000 0.019 0.000 1.298 54 I HN 0.271 nan 8.210 nan 0.000 0.463 55 A N 2.169 125.017 122.820 0.046 0.000 2.466 55 A HA 0.293 4.613 4.320 0.000 0.000 0.238 55 A C 0.689 178.310 177.584 0.062 0.000 1.074 55 A CA 0.217 52.291 52.037 0.061 0.000 0.774 55 A CB 0.046 19.134 19.000 0.146 0.000 1.015 55 A HN 0.482 nan 8.150 nan 0.000 0.498 56 K N 0.000 120.428 120.400 0.047 0.000 0.000 56 K HA 0.000 4.320 4.320 0.000 0.000 0.000 56 K CA 0.000 56.310 56.287 0.038 0.000 0.000 56 K CB 0.000 32.542 32.500 0.069 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000