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 3e1b_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 -0.541 119.374 119.914 0.001 0.000 2.901 2 V HA 0.265 4.385 4.120 0.000 0.000 0.307 2 V C 0.830 176.925 176.094 0.001 0.000 1.084 2 V CA 0.317 62.618 62.300 0.001 0.000 1.184 2 V CB 0.567 32.391 31.823 0.001 0.000 0.941 2 V HN 0.896 nan 8.190 nan 0.000 0.493 3 Q N 1.534 121.335 119.800 0.001 0.000 3.141 3 Q HA 0.081 4.421 4.340 0.000 0.000 0.304 3 Q C 0.632 176.633 176.000 0.001 0.000 1.305 3 Q CA -0.078 55.726 55.803 0.001 0.000 0.929 3 Q CB -0.005 28.734 28.738 0.001 0.000 1.701 3 Q HN 0.897 nan 8.270 nan 0.000 0.483 4 Q N 0.893 120.694 119.800 0.001 0.000 2.425 4 Q HA 0.031 4.371 4.340 0.000 0.000 0.213 4 Q C -0.682 175.318 176.000 0.001 0.000 0.950 4 Q CA 0.274 56.077 55.803 0.001 0.000 0.979 4 Q CB -0.104 28.634 28.738 0.001 0.000 0.997 4 Q HN 0.334 nan 8.270 nan 0.000 0.509 5 N N 0.180 118.881 118.700 0.001 0.000 2.264 5 N HA 0.112 4.852 4.740 0.000 0.000 0.288 5 N C -1.255 174.255 175.510 0.001 0.000 1.094 5 N CA -0.581 52.470 53.050 0.001 0.000 0.817 5 N CB 1.150 39.637 38.487 0.001 0.000 1.604 5 N HN 0.095 nan 8.380 nan 0.000 0.473 6 K N 1.468 121.868 120.400 0.001 0.000 2.548 6 K HA -0.113 4.207 4.320 0.000 0.000 0.261 6 K C -2.059 174.541 176.600 0.001 0.000 1.031 6 K CA -0.113 56.174 56.287 0.001 0.000 1.090 6 K CB -0.755 31.745 32.500 0.001 0.000 0.758 6 K HN 0.386 nan 8.250 nan 0.000 0.454 7 P HA 0.048 nan 4.420 nan 0.000 0.276 7 P C -0.095 177.206 177.300 0.000 0.000 1.261 7 P CA -0.594 62.506 63.100 0.000 0.000 0.800 7 P CB 0.558 32.258 31.700 0.000 0.000 1.066 8 T N -0.988 113.566 114.554 0.000 0.000 3.440 8 T HA -0.011 4.339 4.350 0.000 0.000 0.260 8 T C 1.052 175.751 174.700 -0.001 0.000 1.188 8 T CA 0.195 62.295 62.100 0.000 0.000 1.020 8 T CB -0.537 68.331 68.868 0.000 0.000 0.963 8 T HN 0.229 nan 8.240 nan 0.000 0.556 9 R N 1.550 122.050 120.500 -0.001 0.000 2.863 9 R HA 0.200 4.540 4.340 0.000 0.000 0.273 9 R C 1.715 178.014 176.300 -0.002 0.000 1.057 9 R CA 0.173 56.272 56.100 -0.002 0.000 1.191 9 R CB 0.009 30.308 30.300 -0.001 0.000 1.104 9 R HN 0.288 nan 8.270 nan 0.000 0.519 10 S N 1.433 117.131 115.700 -0.003 0.000 1.978 10 S HA -0.386 4.084 4.470 0.000 0.000 0.533 10 S C 1.567 176.165 174.600 -0.004 0.000 0.920 10 S CA 2.445 60.643 58.200 -0.004 0.000 3.354 10 S CB -0.773 62.425 63.200 -0.003 0.000 2.336 10 S HN 0.770 nan 8.310 nan 0.000 0.579 11 K N 1.525 121.923 120.400 -0.003 0.000 2.218 11 K HA -0.187 4.133 4.320 0.000 0.000 0.205 11 K C 2.255 178.854 176.600 -0.002 0.000 1.046 11 K CA 1.374 57.659 56.287 -0.002 0.000 0.933 11 K CB 0.015 32.514 32.500 -0.001 0.000 0.728 11 K HN 0.303 nan 8.250 nan 0.000 0.454 12 R N -0.718 119.781 120.500 -0.001 0.000 2.023 12 R HA 0.034 4.374 4.340 0.000 0.000 0.217 12 R C 2.525 178.824 176.300 -0.002 0.000 1.255 12 R CA 1.312 57.411 56.100 -0.000 0.000 0.981 12 R CB -1.328 28.973 30.300 0.001 0.000 0.853 12 R HN 0.323 nan 8.270 nan 0.000 0.463 13 G N 1.706 110.504 108.800 -0.003 0.000 2.516 13 G HA2 -0.279 3.681 3.960 0.000 0.000 0.221 13 G HA3 -0.279 3.681 3.960 0.000 0.000 0.221 13 G C 1.415 176.311 174.900 -0.007 0.000 1.107 13 G CA 0.725 45.823 45.100 -0.004 0.000 0.747 13 G HN 0.253 nan 8.290 nan 0.000 0.567 14 M N 1.121 120.716 119.600 -0.008 0.000 2.296 14 M HA -0.037 4.443 4.480 0.000 0.000 0.265 14 M C 2.538 178.828 176.300 -0.018 0.000 1.064 14 M CA 1.361 56.653 55.300 -0.013 0.000 1.109 14 M CB -0.084 32.509 32.600 -0.012 0.000 1.396 14 M HN 0.360 nan 8.290 nan 0.000 0.430 15 R N -0.282 120.210 120.500 -0.014 0.000 2.447 15 R HA -0.108 4.232 4.340 0.000 0.000 0.215 15 R C 1.639 177.921 176.300 -0.029 0.000 1.130 15 R CA 0.577 56.667 56.100 -0.017 0.000 1.075 15 R CB -0.793 29.504 30.300 -0.004 0.000 0.824 15 R HN 0.289 nan 8.270 nan 0.000 0.484 16 R N 1.593 122.072 120.500 -0.035 0.000 2.170 16 R HA -0.162 4.178 4.340 0.000 0.000 0.242 16 R C 1.466 177.724 176.300 -0.070 0.000 1.145 16 R CA 1.573 57.651 56.100 -0.038 0.000 0.984 16 R CB -0.491 29.790 30.300 -0.032 0.000 0.869 16 R HN 0.617 nan 8.270 nan 0.000 0.455 17 S N 0.336 115.959 115.700 -0.128 0.000 2.369 17 S HA -0.284 4.186 4.470 0.000 0.000 0.299 17 S C 1.598 176.002 174.600 -0.327 0.000 1.123 17 S CA 2.283 60.315 58.200 -0.281 0.000 1.430 17 S CB -0.984 61.971 63.200 -0.408 0.000 1.297 17 S HN 0.630 nan 8.310 nan 0.000 0.463 18 H N 1.530 120.600 119.070 0.001 0.000 2.551 18 H HA 0.262 4.818 4.556 0.000 0.000 0.271 18 H C 0.599 175.928 175.328 0.001 0.000 0.984 18 H CA 0.305 56.354 56.048 0.001 0.000 1.164 18 H CB 0.022 29.784 29.762 0.001 0.000 1.437 18 H HN 0.448 nan 8.280 nan 0.000 0.550 19 D N 0.840 121.272 120.400 0.053 0.000 2.349 19 D HA 0.052 4.692 4.640 0.000 0.000 0.224 19 D C 1.198 177.514 176.300 0.027 0.000 1.029 19 D CA 0.143 54.165 54.000 0.037 0.000 0.879 19 D CB 0.001 40.812 40.800 0.019 0.000 0.906 19 D HN 0.376 nan 8.370 nan 0.000 0.528 20 A N 0.612 123.448 122.820 0.026 0.000 2.409 20 A HA 0.286 4.606 4.320 0.000 0.000 0.246 20 A C 0.650 178.246 177.584 0.021 0.000 1.099 20 A CA -0.214 51.833 52.037 0.016 0.000 0.789 20 A CB 0.304 19.312 19.000 0.013 0.000 1.053 20 A HN 0.137 nan 8.150 nan 0.000 0.503 21 L N -0.642 120.589 121.223 0.014 0.000 2.490 21 L HA 0.401 4.741 4.340 0.000 0.000 0.245 21 L C 0.790 177.670 176.870 0.016 0.000 1.185 21 L CA -0.258 54.590 54.840 0.013 0.000 0.813 21 L CB 0.725 42.789 42.059 0.007 0.000 1.233 21 L HN 0.834 nan 8.230 nan 0.000 0.489 22 T N -1.534 113.028 114.554 0.013 0.000 2.821 22 T HA 0.560 4.910 4.350 0.000 0.000 0.307 22 T C -0.091 174.614 174.700 0.007 0.000 1.034 22 T CA -0.773 61.334 62.100 0.013 0.000 0.953 22 T CB 1.227 70.103 68.868 0.014 0.000 0.968 22 T HN 0.617 nan 8.240 nan 0.000 0.462 23 A N 4.413 127.236 122.820 0.006 0.000 3.026 23 A HA 0.507 4.827 4.320 0.000 0.000 0.272 23 A C 0.853 178.437 177.584 -0.001 0.000 1.782 23 A CA -0.796 51.242 52.037 0.001 0.000 1.451 23 A CB -1.317 17.683 19.000 0.001 0.000 1.081 23 A HN 1.165 nan 8.150 nan 0.000 0.611 24 V N 1.414 121.326 119.914 -0.003 0.000 2.540 24 V HA 0.349 4.469 4.120 0.000 0.000 0.297 24 V C 0.841 176.929 176.094 -0.009 0.000 1.024 24 V CA 0.011 62.309 62.300 -0.004 0.000 1.105 24 V CB -0.674 31.146 31.823 -0.004 0.000 0.938 24 V HN 0.760 nan 8.190 nan 0.000 0.482 25 T N 2.092 116.642 114.554 -0.006 0.000 2.770 25 T HA 0.627 4.977 4.350 0.000 0.000 0.281 25 T C 0.200 174.893 174.700 -0.012 0.000 0.981 25 T CA -0.138 61.956 62.100 -0.009 0.000 0.955 25 T CB 1.499 70.364 68.868 -0.005 0.000 1.060 25 T HN 1.196 nan 8.240 nan 0.000 0.531 26 S N -0.827 114.865 115.700 -0.015 0.000 2.558 26 S HA 0.485 4.955 4.470 0.000 0.000 0.277 26 S C -1.763 172.823 174.600 -0.023 0.000 1.143 26 S CA -0.908 57.280 58.200 -0.020 0.000 0.865 26 S CB 0.649 63.830 63.200 -0.032 0.000 1.102 26 S HN 0.718 nan 8.310 nan 0.000 0.454 27 L N 3.921 125.126 121.223 -0.029 0.000 2.296 27 L HA 0.411 4.751 4.340 0.000 0.000 0.286 27 L C 1.565 178.407 176.870 -0.047 0.000 1.023 27 L CA -0.553 54.264 54.840 -0.037 0.000 0.812 27 L CB 1.927 43.959 42.059 -0.046 0.000 1.223 27 L HN 0.916 nan 8.230 nan 0.000 0.421 28 S N 1.560 117.236 115.700 -0.039 0.000 2.368 28 S HA -0.095 4.375 4.470 0.000 0.000 0.225 28 S C 0.931 175.505 174.600 -0.044 0.000 1.030 28 S CA 0.021 58.200 58.200 -0.035 0.000 0.999 28 S CB -0.415 62.770 63.200 -0.024 0.000 0.844 28 S HN 0.394 nan 8.310 nan 0.000 0.459 29 V N 4.248 124.130 119.914 -0.053 0.000 5.908 29 V HA -0.244 3.876 4.120 0.000 0.000 0.169 29 V C 1.109 177.171 176.094 -0.052 0.000 0.736 29 V CA 1.194 63.453 62.300 -0.069 0.000 0.590 29 V CB -2.106 29.639 31.823 -0.131 0.000 0.574 29 V HN 0.833 nan 8.190 nan 0.000 0.390 30 D N 1.652 122.043 120.400 -0.016 0.000 2.403 30 D HA -0.132 4.508 4.640 0.000 0.000 0.227 30 D C 1.576 177.907 176.300 0.052 0.000 0.995 30 D CA 0.487 54.494 54.000 0.011 0.000 0.928 30 D CB 0.075 40.881 40.800 0.010 0.000 0.887 30 D HN 0.480 nan 8.370 nan 0.000 0.529 31 K N 0.043 120.484 120.400 0.069 0.000 2.127 31 K HA -0.085 4.235 4.320 0.000 0.000 0.208 31 K C 0.167 176.962 176.600 0.326 0.000 1.047 31 K CA 1.152 57.554 56.287 0.191 0.000 0.927 31 K CB -0.251 32.354 32.500 0.174 0.000 0.716 31 K HN 0.169 nan 8.250 nan 0.000 0.450 32 T N -0.023 114.657 114.554 0.211 0.000 3.317 32 T HA 0.094 4.444 4.350 0.000 0.000 0.361 32 T C -0.035 174.693 174.700 0.046 0.000 1.499 32 T CA -0.063 62.130 62.100 0.155 0.000 1.529 32 T CB 0.872 69.896 68.868 0.260 0.000 0.997 32 T HN 0.201 nan 8.240 nan 0.000 0.624 33 S N 0.245 115.960 115.700 0.025 0.000 2.720 33 S HA 0.241 4.711 4.470 0.000 0.000 0.222 33 S C 1.391 175.989 174.600 -0.004 0.000 0.958 33 S CA 0.429 58.633 58.200 0.006 0.000 0.943 33 S CB 0.100 63.304 63.200 0.007 0.000 0.779 33 S HN 0.711 nan 8.310 nan 0.000 0.526 34 G N 1.260 110.057 108.800 -0.004 0.000 2.579 34 G HA2 0.170 4.130 3.960 0.000 0.000 0.160 34 G HA3 0.170 4.130 3.960 0.000 0.000 0.160 34 G C 0.478 175.379 174.900 0.003 0.000 1.386 34 G CA -0.344 44.753 45.100 -0.006 0.000 0.713 34 G HN 0.337 nan 8.290 nan 0.000 0.688 35 E N 1.562 121.762 120.200 -0.001 0.000 2.520 35 E HA 0.052 4.402 4.350 0.000 0.000 0.201 35 E C 0.844 177.466 176.600 0.037 0.000 1.122 35 E CA 0.131 56.538 56.400 0.012 0.000 0.896 35 E CB -0.029 29.661 29.700 -0.017 0.000 0.891 35 E HN 0.359 nan 8.360 nan 0.000 0.533 36 K N 0.510 120.935 120.400 0.041 0.000 2.180 36 K HA 0.070 4.390 4.320 0.000 0.000 0.251 36 K C -0.391 176.280 176.600 0.118 0.000 1.014 36 K CA -0.110 56.204 56.287 0.045 0.000 0.913 36 K CB 0.503 33.004 32.500 0.001 0.000 1.008 36 K HN -0.019 nan 8.250 nan 0.000 0.490 37 H N 0.806 119.850 119.070 -0.042 0.000 2.737 37 H HA 0.133 4.689 4.556 0.000 0.000 0.358 37 H C 1.086 176.436 175.328 0.036 0.000 1.187 37 H CA -0.055 56.007 56.048 0.023 0.000 1.221 37 H CB 1.241 31.064 29.762 0.102 0.000 1.799 37 H HN 0.580 nan 8.280 nan 0.000 0.568 38 L N -0.285 120.980 121.223 0.070 0.000 2.239 38 L HA -0.371 3.969 4.340 0.000 0.000 0.242 38 L C 1.746 178.636 176.870 0.034 0.000 1.130 38 L CA 2.612 57.471 54.840 0.032 0.000 0.852 38 L CB -0.238 41.844 42.059 0.039 0.000 0.959 38 L HN 0.533 nan 8.230 nan 0.000 0.447 39 R N -0.896 119.646 120.500 0.071 0.000 2.556 39 R HA 0.051 4.391 4.340 0.000 0.000 0.276 39 R C 0.527 176.872 176.300 0.074 0.000 0.931 39 R CA -0.108 56.013 56.100 0.036 0.000 1.061 39 R CB -0.081 30.239 30.300 0.033 0.000 1.432 39 R HN 0.716 nan 8.270 nan 0.000 0.547 40 H N 1.994 121.094 119.070 0.049 0.000 3.253 40 H HA -0.067 4.489 4.556 0.000 0.000 0.250 40 H C 0.781 176.168 175.328 0.099 0.000 1.051 40 H CA 0.084 56.182 56.048 0.083 0.000 1.458 40 H CB 0.446 30.273 29.762 0.107 0.000 1.549 40 H HN 0.224 nan 8.280 nan 0.000 0.506 41 H N 4.978 123.947 119.070 -0.167 0.000 2.353 41 H HA -0.095 4.461 4.556 0.000 0.000 0.298 41 H C 0.288 175.490 175.328 -0.211 0.000 1.103 41 H CA 1.503 57.419 56.048 -0.219 0.000 1.293 41 H CB 0.405 29.978 29.762 -0.314 0.000 1.372 41 H HN 0.496 nan 8.280 nan 0.000 0.501 42 I N 0.107 120.565 120.570 -0.186 0.000 2.680 42 I HA -0.042 4.128 4.170 0.000 0.000 0.291 42 I C 0.974 176.876 176.117 -0.359 0.000 1.244 42 I CA -0.040 61.167 61.300 -0.156 0.000 1.042 42 I CB 1.777 39.764 38.000 -0.021 0.000 1.277 42 I HN -0.066 nan 8.210 nan 0.000 0.423 43 T N 4.865 119.267 114.554 -0.254 0.000 3.228 43 T HA 0.245 4.595 4.350 0.000 0.000 0.261 43 T C 0.867 175.511 174.700 -0.093 0.000 1.171 43 T CA 1.589 63.544 62.100 -0.241 0.000 1.056 43 T CB -0.132 68.529 68.868 -0.346 0.000 0.938 43 T HN 0.761 nan 8.240 nan 0.000 0.539 44 A N 1.041 123.826 122.820 -0.059 0.000 1.730 44 A HA 0.243 4.563 4.320 0.000 0.000 0.160 44 A C 1.524 179.110 177.584 0.003 0.000 1.746 44 A CA 0.501 52.527 52.037 -0.019 0.000 1.283 44 A CB -0.277 18.707 19.000 -0.025 0.000 0.995 44 A HN 0.506 nan 8.150 nan 0.000 0.764 45 D N 0.414 120.813 120.400 -0.001 0.000 2.347 45 D HA 0.181 4.821 4.640 0.000 0.000 0.215 45 D C 1.168 177.496 176.300 0.048 0.000 0.976 45 D CA 1.203 55.213 54.000 0.016 0.000 0.884 45 D CB -0.404 40.395 40.800 -0.001 0.000 0.915 45 D HN 1.350 nan 8.370 nan 0.000 0.526 46 G N 1.069 109.903 108.800 0.056 0.000 2.221 46 G HA2 -0.348 3.612 3.960 0.000 0.000 0.265 46 G HA3 -0.348 3.612 3.960 0.000 0.000 0.265 46 G C -0.100 174.861 174.900 0.102 0.000 1.041 46 G CA 0.302 45.454 45.100 0.087 0.000 0.807 46 G HN 0.588 nan 8.290 nan 0.000 0.502 47 Y N -0.973 119.276 120.300 -0.084 0.000 2.426 47 Y HA 0.467 5.017 4.550 0.000 0.000 0.344 47 Y C 1.239 176.918 175.900 -0.369 0.000 1.256 47 Y CA 0.626 58.630 58.100 -0.160 0.000 1.451 47 Y CB 0.657 39.001 38.460 -0.193 0.000 1.342 47 Y HN 0.166 nan 8.280 nan 0.000 0.600 48 Y N 2.760 122.278 120.300 -1.303 0.000 2.713 48 Y HA 0.213 4.763 4.550 0.000 0.000 0.265 48 Y C 1.827 176.942 175.900 -1.308 0.000 1.177 48 Y CA 0.411 57.748 58.100 -1.271 0.000 1.144 48 Y CB 0.530 38.715 38.460 -0.457 0.000 1.360 48 Y HN 0.687 nan 8.280 nan 0.000 0.491 49 R N -1.722 118.173 120.500 -1.007 0.000 3.464 49 R HA 0.228 4.568 4.340 0.000 0.000 0.053 49 R C 0.622 176.849 176.300 -0.121 0.000 0.786 49 R CA 0.850 56.703 56.100 -0.412 0.000 2.479 49 R CB -0.088 30.159 30.300 -0.089 0.000 1.406 49 R HN 0.291 nan 8.270 nan 0.000 0.473 50 G N 0.673 109.421 108.800 -0.085 0.000 3.356 50 G HA2 0.331 4.291 3.960 0.000 0.000 0.178 50 G HA3 0.331 4.291 3.960 0.000 0.000 0.178 50 G C -1.205 173.718 174.900 0.038 0.000 1.130 50 G CA -0.466 44.649 45.100 0.024 0.000 0.800 50 G HN -0.013 nan 8.290 nan 0.000 0.669 51 R N 1.152 121.666 120.500 0.024 0.000 2.210 51 R HA 0.448 4.788 4.340 0.000 0.000 0.338 51 R C 0.187 176.488 176.300 0.002 0.000 1.062 51 R CA -0.003 56.111 56.100 0.023 0.000 0.902 51 R CB 0.938 31.250 30.300 0.020 0.000 1.050 51 R HN 0.578 nan 8.270 nan 0.000 0.461 52 K N 2.070 122.477 120.400 0.011 0.000 3.934 52 K HA 0.125 4.445 4.320 0.000 0.000 0.239 52 K C 1.509 178.117 176.600 0.013 0.000 1.230 52 K CA 0.394 56.681 56.287 0.000 0.000 1.588 52 K CB -0.045 32.451 32.500 -0.007 0.000 2.333 52 K HN 0.235 nan 8.250 nan 0.000 0.482 53 V N -0.121 119.809 119.914 0.027 0.000 2.284 53 V HA 0.015 4.135 4.120 0.000 0.000 0.236 53 V C 1.937 178.047 176.094 0.026 0.000 1.044 53 V CA 1.610 63.925 62.300 0.026 0.000 1.019 53 V CB -0.729 31.115 31.823 0.034 0.000 0.657 53 V HN 0.644 nan 8.190 nan 0.000 0.465 54 I N -1.417 119.173 120.570 0.033 0.000 4.439 54 I HA 0.733 4.903 4.170 0.000 0.000 0.331 54 I C 1.209 177.349 176.117 0.037 0.000 1.345 54 I CA 0.027 61.345 61.300 0.029 0.000 1.193 54 I CB 0.023 38.036 38.000 0.021 0.000 1.221 54 I HN 0.247 nan 8.210 nan 0.000 0.429 55 A N 2.202 125.058 122.820 0.060 0.000 2.536 55 A HA 0.194 4.514 4.320 0.000 0.000 0.234 55 A C 0.720 178.353 177.584 0.081 0.000 1.076 55 A CA 0.374 52.465 52.037 0.089 0.000 0.769 55 A CB -0.059 19.052 19.000 0.185 0.000 1.020 55 A HN 0.492 nan 8.150 nan 0.000 0.508 56 K N 0.000 120.447 120.400 0.079 0.000 0.000 56 K HA 0.000 4.320 4.320 0.000 0.000 0.000 56 K CA 0.000 56.321 56.287 0.056 0.000 0.000 56 K CB 0.000 32.556 32.500 0.093 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000