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 1q86_1_2 DATA FIRST_RESID 1 DATA SEQUENCE TGAGTPSQGK KNTTTHTKCR RCGEKSYHTK KKVCSSCGFG KSAKRRDYEW DATA SEQUENCE QSKAGE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.700 174.700 0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 0.000 0.000 0.612 2 G N 0.784 109.584 108.800 0.000 0.000 2.441 2 G HA2 0.471 4.431 3.960 0.000 0.000 0.243 2 G HA3 0.471 4.431 3.960 0.000 0.000 0.243 2 G C 1.033 175.933 174.900 0.001 0.000 1.281 2 G CA -0.035 45.065 45.100 0.000 0.000 0.854 2 G HN 1.029 nan 8.290 nan 0.000 0.560 3 A N 2.034 124.854 122.820 0.001 0.000 2.206 3 A HA 0.363 4.683 4.320 0.000 0.000 0.211 3 A C 1.778 179.363 177.584 0.002 0.000 1.158 3 A CA 1.305 53.343 52.037 0.001 0.000 0.761 3 A CB -0.265 18.735 19.000 0.001 0.000 0.801 3 A HN 0.902 nan 8.150 nan 0.000 0.473 4 G N -1.090 107.711 108.800 0.001 0.000 3.086 4 G HA2 0.252 4.212 3.960 0.000 0.000 0.159 4 G HA3 0.252 4.212 3.960 0.000 0.000 0.159 4 G C 1.181 176.082 174.900 0.002 0.000 1.654 4 G CA 0.845 45.947 45.100 0.002 0.000 1.078 4 G HN 0.193 nan 8.290 nan 0.000 0.558 5 T N 2.740 117.295 114.554 0.002 0.000 2.594 5 T HA -0.152 4.198 4.350 0.000 0.000 0.266 5 T C 0.100 174.801 174.700 0.002 0.000 1.070 5 T CA 2.267 64.369 62.100 0.002 0.000 1.166 5 T CB -1.241 67.628 68.868 0.002 0.000 0.862 5 T HN 0.401 nan 8.240 nan 0.000 0.436 6 P HA -0.015 nan 4.420 nan 0.000 0.218 6 P C 1.135 178.436 177.300 0.002 0.000 1.146 6 P CA 1.163 64.264 63.100 0.001 0.000 0.813 6 P CB -0.134 31.566 31.700 0.001 0.000 0.778 7 S N -0.683 115.018 115.700 0.002 0.000 2.593 7 S HA 0.041 4.511 4.470 0.000 0.000 0.217 7 S C 1.716 176.318 174.600 0.003 0.000 0.966 7 S CA 0.189 58.390 58.200 0.002 0.000 0.914 7 S CB -0.272 62.929 63.200 0.002 0.000 0.776 7 S HN 0.133 nan 8.310 nan 0.000 0.523 8 Q N 0.971 120.773 119.800 0.003 0.000 2.311 8 Q HA 0.129 4.469 4.340 0.000 0.000 0.203 8 Q C 2.203 178.205 176.000 0.003 0.000 0.954 8 Q CA 0.865 56.670 55.803 0.004 0.000 0.885 8 Q CB -0.933 27.807 28.738 0.004 0.000 0.963 8 Q HN 0.575 nan 8.270 nan 0.000 0.471 9 G N 1.132 109.933 108.800 0.003 0.000 2.470 9 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 9 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 9 G C 1.237 176.138 174.900 0.002 0.000 1.121 9 G CA 0.349 45.450 45.100 0.002 0.000 0.766 9 G HN 0.301 nan 8.290 nan 0.000 0.553 10 K N 0.184 120.585 120.400 0.001 0.000 2.458 10 K HA 0.101 4.421 4.320 0.000 0.000 0.194 10 K C 0.389 176.989 176.600 0.000 0.000 1.024 10 K CA 0.046 56.334 56.287 0.001 0.000 1.108 10 K CB 0.317 32.818 32.500 0.001 0.000 0.846 10 K HN 0.151 nan 8.250 nan 0.000 0.518 11 K N 2.805 123.206 120.400 0.001 0.000 2.307 11 K HA 0.039 4.359 4.320 0.000 0.000 0.240 11 K C 0.089 176.688 176.600 -0.001 0.000 1.214 11 K CA -0.135 56.152 56.287 0.000 0.000 1.149 11 K CB -0.089 32.413 32.500 0.003 0.000 1.668 11 K HN 0.154 nan 8.250 nan 0.000 0.314 12 N N 0.047 118.745 118.700 -0.004 0.000 2.433 12 N HA 0.011 4.751 4.740 0.000 0.000 0.270 12 N C -0.834 174.670 175.510 -0.009 0.000 1.354 12 N CA -0.442 52.605 53.050 -0.004 0.000 0.889 12 N CB 0.718 39.204 38.487 -0.002 0.000 1.285 12 N HN -0.100 nan 8.380 nan 0.000 0.503 13 T N 0.341 114.886 114.554 -0.015 0.000 2.829 13 T HA 0.347 4.697 4.350 0.000 0.000 0.282 13 T C -0.290 174.384 174.700 -0.043 0.000 0.990 13 T CA -0.013 62.071 62.100 -0.026 0.000 1.028 13 T CB 1.561 70.412 68.868 -0.028 0.000 0.951 13 T HN 0.036 nan 8.240 nan 0.000 0.460 14 T N 2.768 117.292 114.554 -0.050 0.000 2.767 14 T HA 0.469 4.819 4.350 0.000 0.000 0.288 14 T C 1.179 175.793 174.700 -0.143 0.000 0.963 14 T CA -0.514 61.545 62.100 -0.067 0.000 1.019 14 T CB 1.008 69.854 68.868 -0.037 0.000 0.923 14 T HN 0.866 nan 8.240 nan 0.000 0.468 15 T N -0.261 114.153 114.554 -0.233 0.000 3.426 15 T HA 0.179 4.529 4.350 0.000 0.000 0.195 15 T C 0.362 174.741 174.700 -0.535 0.000 0.963 15 T CA -0.325 61.441 62.100 -0.555 0.000 1.154 15 T CB -0.187 68.164 68.868 -0.861 0.000 1.377 15 T HN 0.524 nan 8.240 nan 0.000 0.342 16 H N 3.591 122.494 119.070 -0.278 0.000 2.899 16 H HA 0.498 5.054 4.556 0.000 0.000 0.303 16 H C 0.316 175.638 175.328 -0.011 0.000 1.042 16 H CA 0.776 56.757 56.048 -0.112 0.000 1.479 16 H CB 0.333 30.065 29.762 -0.050 0.000 1.493 16 H HN 0.729 nan 8.280 nan 0.000 0.534 17 T N -0.140 114.526 114.554 0.187 0.000 2.901 17 T HA 0.311 4.662 4.350 0.000 0.000 0.293 17 T C 0.011 174.839 174.700 0.214 0.000 1.084 17 T CA -1.377 60.828 62.100 0.176 0.000 1.008 17 T CB 2.252 71.220 68.868 0.167 0.000 1.170 17 T HN 0.288 nan 8.240 nan 0.000 0.509 18 K N 0.654 121.134 120.400 0.134 0.000 2.511 18 K HA 0.107 4.427 4.320 0.000 0.000 0.277 18 K C -0.063 176.591 176.600 0.089 0.000 1.025 18 K CA -0.159 56.182 56.287 0.090 0.000 1.112 18 K CB -0.592 31.936 32.500 0.046 0.000 0.859 18 K HN 0.797 nan 8.250 nan 0.000 0.485 19 C N 6.236 125.577 119.300 0.067 0.000 2.435 19 C HA 0.312 4.772 4.460 0.000 0.000 0.375 19 C C 1.855 176.746 174.990 -0.165 0.000 1.281 19 C CA -0.658 58.350 59.018 -0.017 0.000 1.963 19 C CB 0.192 27.981 27.740 0.081 0.000 2.490 19 C HN 1.127 nan 8.230 nan 0.000 0.557 20 R N 2.905 123.221 120.500 -0.307 0.000 2.091 20 R HA -0.121 4.219 4.340 0.000 0.000 0.238 20 R C 2.420 178.457 176.300 -0.438 0.000 1.136 20 R CA 1.876 57.776 56.100 -0.334 0.000 0.959 20 R CB -0.292 29.803 30.300 -0.341 0.000 0.856 20 R HN 0.874 nan 8.270 nan 0.000 0.437 21 R N 0.105 120.179 120.500 -0.710 0.000 2.055 21 R HA -0.099 4.241 4.340 0.000 0.000 0.226 21 R C 2.304 178.428 176.300 -0.293 0.000 1.135 21 R CA 1.788 57.508 56.100 -0.634 0.000 0.959 21 R CB -0.235 29.484 30.300 -0.969 0.000 0.854 21 R HN 0.506 nan 8.270 nan 0.000 0.431 22 C N -1.882 117.307 119.300 -0.185 0.000 3.070 22 C HA 0.513 4.973 4.460 0.000 0.000 0.280 22 C C 1.444 176.398 174.990 -0.059 0.000 1.264 22 C CA 0.106 59.071 59.018 -0.088 0.000 1.690 22 C CB 0.056 27.779 27.740 -0.029 0.000 2.049 22 C HN 0.708 nan 8.230 nan 0.000 0.636 23 G N 0.830 109.591 108.800 -0.065 0.000 2.179 23 G HA2 -0.169 3.791 3.960 0.000 0.000 0.260 23 G HA3 -0.169 3.791 3.960 0.000 0.000 0.260 23 G C -0.308 174.590 174.900 -0.003 0.000 0.977 23 G CA 0.533 45.610 45.100 -0.037 0.000 0.641 23 G HN 0.637 nan 8.290 nan 0.000 0.533 24 E N 0.165 120.376 120.200 0.018 0.000 2.266 24 E HA 0.284 4.634 4.350 0.000 0.000 0.277 24 E C 0.529 177.171 176.600 0.070 0.000 1.018 24 E CA -0.728 55.695 56.400 0.038 0.000 0.840 24 E CB 1.230 30.956 29.700 0.043 0.000 1.082 24 E HN 0.352 nan 8.360 nan 0.000 0.395 25 K N 1.711 122.148 120.400 0.063 0.000 2.715 25 K HA 0.088 4.408 4.320 0.000 0.000 0.248 25 K C -0.348 176.318 176.600 0.110 0.000 1.276 25 K CA 0.202 56.543 56.287 0.090 0.000 1.209 25 K CB -0.300 32.238 32.500 0.063 0.000 1.509 25 K HN 0.158 nan 8.250 nan 0.000 0.261 26 S N 1.051 116.848 115.700 0.162 0.000 2.819 26 S HA 0.018 4.488 4.470 0.000 0.000 0.249 26 S C -0.864 173.969 174.600 0.388 0.000 1.030 26 S CA -0.516 57.789 58.200 0.176 0.000 1.052 26 S CB -0.018 63.235 63.200 0.088 0.000 1.017 26 S HN 0.488 nan 8.310 nan 0.000 0.576 27 Y N 3.588 124.027 120.300 0.232 0.000 2.539 27 Y HA 0.291 4.841 4.550 0.000 0.000 0.352 27 Y C 0.367 176.395 175.900 0.213 0.000 1.004 27 Y CA -1.206 57.035 58.100 0.236 0.000 1.278 27 Y CB -0.432 38.145 38.460 0.196 0.000 1.136 27 Y HN 0.267 nan 8.280 nan 0.000 0.528 28 H N 4.133 123.077 119.070 -0.210 0.000 3.160 28 H HA 0.023 4.579 4.556 0.000 0.000 0.257 28 H C 1.463 176.488 175.328 -0.506 0.000 1.140 28 H CA 0.635 56.455 56.048 -0.380 0.000 1.492 28 H CB 0.742 30.295 29.762 -0.348 0.000 1.529 28 H HN 0.847 nan 8.280 nan 0.000 0.490 29 T N 3.469 117.867 114.554 -0.259 0.000 3.077 29 T HA -0.078 4.272 4.350 0.000 0.000 0.269 29 T C 1.637 176.309 174.700 -0.046 0.000 1.146 29 T CA 1.086 63.098 62.100 -0.147 0.000 1.091 29 T CB -0.104 68.747 68.868 -0.029 0.000 0.892 29 T HN 0.544 nan 8.240 nan 0.000 0.533 30 K N 0.308 120.782 120.400 0.124 0.000 2.276 30 K HA 0.185 4.505 4.320 0.000 0.000 0.198 30 K C 1.976 178.567 176.600 -0.015 0.000 1.052 30 K CA 0.554 56.900 56.287 0.099 0.000 0.984 30 K CB 0.184 32.797 32.500 0.188 0.000 0.836 30 K HN 0.357 nan 8.250 nan 0.000 0.490 31 K N 0.561 120.910 120.400 -0.085 0.000 2.352 31 K HA 0.085 4.405 4.320 0.000 0.000 0.194 31 K C -0.133 176.334 176.600 -0.221 0.000 1.038 31 K CA -0.094 56.039 56.287 -0.257 0.000 1.023 31 K CB 0.461 32.676 32.500 -0.474 0.000 0.840 31 K HN -0.181 nan 8.250 nan 0.000 0.519 32 K N 0.574 120.784 120.400 -0.317 0.000 3.071 32 K HA -0.137 4.183 4.320 0.000 0.000 0.265 32 K C -0.978 175.443 176.600 -0.298 0.000 1.060 32 K CA 0.451 56.508 56.287 -0.385 0.000 0.767 32 K CB -2.282 30.164 32.500 -0.089 0.000 1.241 32 K HN 0.052 nan 8.250 nan 0.000 0.486 33 V N -0.067 119.636 119.914 -0.352 0.000 2.760 33 V HA 0.251 4.371 4.120 0.000 0.000 0.309 33 V C -0.027 176.117 176.094 0.082 0.000 1.077 33 V CA -1.178 61.083 62.300 -0.064 0.000 0.910 33 V CB 2.520 34.311 31.823 -0.054 0.000 1.008 33 V HN 0.416 nan 8.190 nan 0.000 0.424 34 C N 3.944 123.429 119.300 0.309 0.000 2.325 34 C HA 0.398 4.858 4.460 0.000 0.000 0.347 34 C C 1.964 177.106 174.990 0.253 0.000 1.263 34 C CA 0.267 59.513 59.018 0.380 0.000 1.806 34 C CB 0.263 28.287 27.740 0.474 0.000 2.405 34 C HN 1.117 nan 8.230 nan 0.000 0.537 35 S N 3.475 119.318 115.700 0.237 0.000 2.507 35 S HA -0.098 4.372 4.470 0.000 0.000 0.235 35 S C 1.632 176.319 174.600 0.145 0.000 0.988 35 S CA 1.477 59.783 58.200 0.176 0.000 0.944 35 S CB -0.104 63.176 63.200 0.133 0.000 0.762 35 S HN 0.826 nan 8.310 nan 0.000 0.526 36 S N 0.593 116.380 115.700 0.144 0.000 2.438 36 S HA 0.009 4.479 4.470 0.000 0.000 0.220 36 S C 2.001 176.670 174.600 0.115 0.000 1.045 36 S CA 0.677 58.945 58.200 0.113 0.000 0.940 36 S CB -0.544 62.708 63.200 0.086 0.000 0.863 36 S HN 0.883 nan 8.310 nan 0.000 0.539 37 C N 0.510 119.890 119.300 0.133 0.000 2.799 37 C HA 0.659 5.119 4.460 0.000 0.000 0.267 37 C C 1.833 176.913 174.990 0.150 0.000 1.257 37 C CA 0.207 59.294 59.018 0.115 0.000 1.702 37 C CB -0.646 27.152 27.740 0.097 0.000 1.934 37 C HN 0.824 nan 8.230 nan 0.000 0.594 38 G N 0.398 109.312 108.800 0.191 0.000 2.162 38 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 38 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 38 G C -0.139 174.888 174.900 0.211 0.000 0.976 38 G CA 0.259 45.465 45.100 0.176 0.000 0.655 38 G HN 0.855 nan 8.290 nan 0.000 0.533 39 F N 1.505 121.523 119.950 0.113 0.000 2.608 39 F HA 0.399 4.926 4.527 0.000 0.000 0.380 39 F C 1.511 177.416 175.800 0.175 0.000 1.083 39 F CA 1.279 59.347 58.000 0.113 0.000 1.266 39 F CB 0.522 39.578 39.000 0.093 0.000 1.076 39 F HN 1.159 nan 8.300 nan 0.000 0.574 40 G N 4.616 113.149 108.800 -0.446 0.000 2.232 40 G HA2 -0.335 3.625 3.960 0.000 0.000 0.226 40 G HA3 -0.335 3.625 3.960 0.000 0.000 0.226 40 G C 1.085 175.905 174.900 -0.133 0.000 0.996 40 G CA 0.452 45.326 45.100 -0.377 0.000 0.626 40 G HN 0.809 nan 8.290 nan 0.000 0.509 41 K N 0.035 120.410 120.400 -0.041 0.000 2.325 41 K HA 0.449 4.769 4.320 0.000 0.000 0.203 41 K C 0.932 177.540 176.600 0.013 0.000 1.128 41 K CA 1.089 57.373 56.287 -0.004 0.000 0.931 41 K CB 0.450 32.969 32.500 0.032 0.000 1.125 41 K HN 0.515 nan 8.250 nan 0.000 0.487 42 S N -0.980 114.744 115.700 0.039 0.000 2.542 42 S HA 0.579 5.049 4.470 0.000 0.000 0.293 42 S C 0.342 174.980 174.600 0.063 0.000 1.089 42 S CA -0.300 57.925 58.200 0.042 0.000 0.961 42 S CB 1.846 65.070 63.200 0.039 0.000 1.062 42 S HN 0.311 nan 8.310 nan 0.000 0.483 43 A N 4.085 126.934 122.820 0.048 0.000 1.929 43 A HA 0.218 4.538 4.320 0.000 0.000 0.216 43 A C 0.850 178.464 177.584 0.050 0.000 1.176 43 A CA 0.840 52.913 52.037 0.060 0.000 0.628 43 A CB -0.417 18.606 19.000 0.039 0.000 0.816 43 A HN 0.789 nan 8.150 nan 0.000 0.444 44 K N 0.679 121.093 120.400 0.023 0.000 2.202 44 K HA 0.278 4.598 4.320 0.000 0.000 0.264 44 K C -0.178 176.423 176.600 0.001 0.000 1.010 44 K CA -0.574 55.713 56.287 -0.000 0.000 0.940 44 K CB 0.509 32.995 32.500 -0.024 0.000 0.983 44 K HN 0.166 nan 8.250 nan 0.000 0.475 45 R N 2.188 122.678 120.500 -0.017 0.000 2.543 45 R HA 0.044 4.384 4.340 0.000 0.000 0.277 45 R C 0.261 176.519 176.300 -0.069 0.000 1.074 45 R CA -0.126 55.962 56.100 -0.020 0.000 1.076 45 R CB 0.455 30.737 30.300 -0.031 0.000 0.993 45 R HN 0.595 nan 8.270 nan 0.000 0.459 46 R N 1.959 122.433 120.500 -0.044 0.000 2.449 46 R HA -0.040 4.301 4.340 0.000 0.000 0.296 46 R C -0.924 175.256 176.300 -0.201 0.000 1.047 46 R CA 0.537 56.576 56.100 -0.102 0.000 1.018 46 R CB 0.252 30.584 30.300 0.053 0.000 0.962 46 R HN 0.572 nan 8.270 nan 0.000 0.428 47 D N 3.355 123.471 120.400 -0.474 0.000 2.878 47 D HA 0.241 4.881 4.640 0.000 0.000 0.211 47 D C -1.958 173.847 176.300 -0.826 0.000 1.271 47 D CA -0.344 53.382 54.000 -0.457 0.000 0.845 47 D CB 0.686 41.315 40.800 -0.284 0.000 1.679 47 D HN 0.389 nan 8.370 nan 0.000 0.536 48 Y N 1.274 121.277 120.300 -0.495 0.000 2.512 48 Y HA 0.314 4.864 4.550 0.000 0.000 0.348 48 Y C 1.231 176.751 175.900 -0.633 0.000 0.990 48 Y CA -0.851 56.825 58.100 -0.706 0.000 1.033 48 Y CB 2.045 39.594 38.460 -1.519 0.000 1.259 48 Y HN 0.265 nan 8.280 nan 0.000 0.461 49 E N 1.899 121.957 120.200 -0.237 0.000 2.338 49 E HA -0.130 4.220 4.350 0.000 0.000 0.197 49 E C 1.275 177.879 176.600 0.006 0.000 1.007 49 E CA 0.806 57.154 56.400 -0.086 0.000 0.849 49 E CB -0.030 29.683 29.700 0.020 0.000 0.774 49 E HN 0.821 nan 8.360 nan 0.000 0.506 50 W N 0.343 121.706 121.300 0.107 0.000 3.180 50 W HA 0.145 4.805 4.660 0.000 0.000 0.254 50 W C 0.669 177.223 176.519 0.058 0.000 1.318 50 W CA -0.223 57.161 57.345 0.064 0.000 1.608 50 W CB -0.458 29.026 29.460 0.040 0.000 1.124 50 W HN 0.018 nan 8.180 nan 0.000 0.694 51 Q N 1.790 121.577 119.800 -0.021 0.000 2.482 51 Q HA -0.007 4.333 4.340 0.000 0.000 0.209 51 Q C 0.707 176.743 176.000 0.059 0.000 0.961 51 Q CA 0.775 56.581 55.803 0.006 0.000 0.945 51 Q CB 0.189 28.828 28.738 -0.166 0.000 1.012 51 Q HN 0.227 nan 8.270 nan 0.000 0.515 52 S N -1.282 114.462 115.700 0.074 0.000 2.596 52 S HA 0.397 4.867 4.470 0.000 0.000 0.270 52 S C -0.968 173.678 174.600 0.077 0.000 1.155 52 S CA -1.239 56.997 58.200 0.060 0.000 0.827 52 S CB 1.610 64.824 63.200 0.024 0.000 1.130 52 S HN -0.179 nan 8.310 nan 0.000 0.467 53 K N 1.157 121.592 120.400 0.059 0.000 2.489 53 K HA 0.272 4.592 4.320 0.000 0.000 0.278 53 K C 1.681 178.312 176.600 0.053 0.000 1.000 53 K CA 0.553 56.874 56.287 0.056 0.000 1.012 53 K CB 0.425 32.949 32.500 0.040 0.000 0.903 53 K HN 0.852 nan 8.250 nan 0.000 0.485 54 A N 3.369 126.225 122.820 0.060 0.000 1.971 54 A HA -0.181 4.139 4.320 0.000 0.000 0.222 54 A C 1.547 179.154 177.584 0.037 0.000 1.182 54 A CA 2.280 54.350 52.037 0.054 0.000 0.649 54 A CB -0.512 18.520 19.000 0.053 0.000 0.818 54 A HN 0.742 nan 8.150 nan 0.000 0.458 55 G N -1.033 107.785 108.800 0.030 0.000 3.782 55 G HA2 0.462 4.422 3.960 0.000 0.000 0.288 55 G HA3 0.462 4.422 3.960 0.000 0.000 0.288 55 G C -0.062 174.848 174.900 0.018 0.000 1.300 55 G CA 0.562 45.675 45.100 0.022 0.000 1.261 55 G HN 0.650 nan 8.290 nan 0.000 0.591 56 E N 0.000 120.211 120.200 0.018 0.000 0.000 56 E HA 0.000 4.350 4.350 0.000 0.000 0.000 56 E CA 0.000 56.408 56.400 0.013 0.000 0.000 56 E CB 0.000 29.709 29.700 0.015 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000