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 1qvf_1_Z 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 0.001 0.000 1.109 1 T CA 0.000 62.100 62.100 0.001 0.000 1.349 1 T CB 0.000 68.868 68.868 0.001 0.000 0.612 2 G N 0.812 109.612 108.800 0.001 0.000 2.380 2 G HA2 0.446 4.406 3.960 0.000 0.000 0.242 2 G HA3 0.446 4.406 3.960 0.000 0.000 0.242 2 G C 1.078 175.979 174.900 0.001 0.000 1.298 2 G CA 0.022 45.123 45.100 0.001 0.000 0.878 2 G HN 1.038 nan 8.290 nan 0.000 0.542 3 A N 2.320 125.141 122.820 0.001 0.000 2.167 3 A HA 0.308 4.628 4.320 0.000 0.000 0.214 3 A C 1.883 179.468 177.584 0.002 0.000 1.151 3 A CA 1.486 53.524 52.037 0.002 0.000 0.735 3 A CB -0.270 18.731 19.000 0.001 0.000 0.802 3 A HN 0.891 nan 8.150 nan 0.000 0.467 4 G N -1.106 107.695 108.800 0.002 0.000 3.229 4 G HA2 0.230 4.190 3.960 0.000 0.000 0.165 4 G HA3 0.230 4.190 3.960 0.000 0.000 0.165 4 G C 1.211 176.113 174.900 0.003 0.000 1.753 4 G CA 0.879 45.981 45.100 0.002 0.000 1.054 4 G HN 0.205 nan 8.290 nan 0.000 0.544 5 T N 2.771 117.326 114.554 0.002 0.000 2.592 5 T HA -0.144 4.206 4.350 0.000 0.000 0.267 5 T C 0.114 174.815 174.700 0.003 0.000 1.060 5 T CA 2.248 64.350 62.100 0.003 0.000 1.167 5 T CB -1.200 67.670 68.868 0.002 0.000 0.863 5 T HN 0.386 nan 8.240 nan 0.000 0.431 6 P HA 0.005 nan 4.420 nan 0.000 0.219 6 P C 1.163 178.465 177.300 0.003 0.000 1.146 6 P CA 1.118 64.219 63.100 0.002 0.000 0.808 6 P CB -0.109 31.592 31.700 0.002 0.000 0.779 7 S N -0.607 115.095 115.700 0.003 0.000 2.593 7 S HA 0.036 4.506 4.470 0.000 0.000 0.217 7 S C 1.669 176.272 174.600 0.004 0.000 0.966 7 S CA 0.240 58.442 58.200 0.003 0.000 0.914 7 S CB -0.307 62.895 63.200 0.004 0.000 0.776 7 S HN 0.126 nan 8.310 nan 0.000 0.523 8 Q N 0.756 120.559 119.800 0.004 0.000 2.389 8 Q HA 0.154 4.494 4.340 0.000 0.000 0.204 8 Q C 2.114 178.117 176.000 0.005 0.000 0.944 8 Q CA 0.627 56.433 55.803 0.005 0.000 0.908 8 Q CB -0.843 27.898 28.738 0.005 0.000 1.002 8 Q HN 0.568 nan 8.270 nan 0.000 0.493 9 G N 1.011 109.813 108.800 0.004 0.000 2.443 9 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 9 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 9 G C 1.228 176.130 174.900 0.003 0.000 1.131 9 G CA 0.246 45.348 45.100 0.004 0.000 0.775 9 G HN 0.296 nan 8.290 nan 0.000 0.547 10 K N 0.311 120.714 120.400 0.004 0.000 2.458 10 K HA 0.098 4.418 4.320 0.000 0.000 0.194 10 K C 0.347 176.949 176.600 0.003 0.000 1.024 10 K CA 0.052 56.341 56.287 0.003 0.000 1.108 10 K CB 0.293 32.794 32.500 0.003 0.000 0.846 10 K HN 0.154 nan 8.250 nan 0.000 0.518 11 K N 2.793 123.195 120.400 0.004 0.000 2.155 11 K HA 0.032 4.352 4.320 0.000 0.000 0.240 11 K C 0.136 176.738 176.600 0.003 0.000 1.193 11 K CA -0.120 56.169 56.287 0.004 0.000 1.104 11 K CB -0.094 32.411 32.500 0.007 0.000 1.558 11 K HN 0.164 nan 8.250 nan 0.000 0.313 12 N N -0.051 118.649 118.700 0.000 0.000 2.365 12 N HA 0.003 4.743 4.740 0.000 0.000 0.257 12 N C -0.768 174.738 175.510 -0.006 0.000 1.287 12 N CA -0.440 52.610 53.050 -0.001 0.000 0.882 12 N CB 0.687 39.174 38.487 0.000 0.000 1.250 12 N HN -0.096 nan 8.380 nan 0.000 0.507 13 T N 0.516 115.064 114.554 -0.010 0.000 2.799 13 T HA 0.327 4.677 4.350 0.000 0.000 0.286 13 T C -0.253 174.426 174.700 -0.036 0.000 0.973 13 T CA 0.027 62.114 62.100 -0.021 0.000 1.035 13 T CB 1.407 70.263 68.868 -0.021 0.000 0.932 13 T HN 0.046 nan 8.240 nan 0.000 0.469 14 T N 2.900 117.426 114.554 -0.046 0.000 2.771 14 T HA 0.442 4.792 4.350 0.000 0.000 0.291 14 T C 1.248 175.863 174.700 -0.141 0.000 0.954 14 T CA -0.520 61.542 62.100 -0.064 0.000 1.045 14 T CB 0.992 69.838 68.868 -0.037 0.000 0.917 14 T HN 0.865 nan 8.240 nan 0.000 0.484 15 T N -0.393 114.024 114.554 -0.229 0.000 3.429 15 T HA 0.162 4.512 4.350 0.000 0.000 0.212 15 T C 0.374 174.721 174.700 -0.587 0.000 0.980 15 T CA -0.325 61.433 62.100 -0.570 0.000 1.201 15 T CB -0.166 68.202 68.868 -0.833 0.000 1.289 15 T HN 0.539 nan 8.240 nan 0.000 0.346 16 H N 3.610 122.518 119.070 -0.270 0.000 2.899 16 H HA 0.480 5.036 4.556 0.000 0.000 0.303 16 H C 0.332 175.655 175.328 -0.009 0.000 1.042 16 H CA 0.719 56.703 56.048 -0.106 0.000 1.479 16 H CB 0.384 30.123 29.762 -0.038 0.000 1.493 16 H HN 0.710 nan 8.280 nan 0.000 0.534 17 T N -0.069 114.584 114.554 0.166 0.000 2.907 17 T HA 0.311 4.661 4.350 0.000 0.000 0.290 17 T C 0.095 174.916 174.700 0.201 0.000 1.066 17 T CA -1.368 60.832 62.100 0.167 0.000 1.012 17 T CB 2.215 71.182 68.868 0.165 0.000 1.184 17 T HN 0.300 nan 8.240 nan 0.000 0.522 18 K N 0.668 121.144 120.400 0.126 0.000 2.466 18 K HA 0.143 4.463 4.320 0.000 0.000 0.278 18 K C -0.032 176.615 176.600 0.077 0.000 1.048 18 K CA -0.253 56.085 56.287 0.085 0.000 1.088 18 K CB -0.578 31.946 32.500 0.040 0.000 0.884 18 K HN 0.779 nan 8.250 nan 0.000 0.478 19 C N 6.288 125.631 119.300 0.071 0.000 2.499 19 C HA 0.258 4.718 4.460 0.000 0.000 0.386 19 C C 1.863 176.755 174.990 -0.163 0.000 1.293 19 C CA -0.581 58.432 59.018 -0.008 0.000 1.884 19 C CB -0.082 27.716 27.740 0.098 0.000 2.509 19 C HN 1.123 nan 8.230 nan 0.000 0.566 20 R N 2.853 123.165 120.500 -0.314 0.000 2.103 20 R HA -0.133 4.207 4.340 0.000 0.000 0.242 20 R C 2.434 178.473 176.300 -0.435 0.000 1.142 20 R CA 1.908 57.798 56.100 -0.349 0.000 0.960 20 R CB -0.260 29.806 30.300 -0.389 0.000 0.858 20 R HN 0.862 nan 8.270 nan 0.000 0.439 21 R N -0.047 120.056 120.500 -0.662 0.000 2.062 21 R HA -0.091 4.249 4.340 0.000 0.000 0.226 21 R C 2.260 178.402 176.300 -0.262 0.000 1.125 21 R CA 1.707 57.460 56.100 -0.577 0.000 0.966 21 R CB -0.105 29.687 30.300 -0.846 0.000 0.861 21 R HN 0.502 nan 8.270 nan 0.000 0.433 22 C N -2.499 116.706 119.300 -0.159 0.000 3.230 22 C HA 0.526 4.986 4.460 0.000 0.000 0.300 22 C C 1.477 176.437 174.990 -0.050 0.000 1.292 22 C CA 0.217 59.191 59.018 -0.073 0.000 1.707 22 C CB 0.333 28.063 27.740 -0.016 0.000 2.181 22 C HN 0.665 nan 8.230 nan 0.000 0.655 23 G N 0.788 109.555 108.800 -0.054 0.000 2.199 23 G HA2 -0.167 3.793 3.960 0.000 0.000 0.254 23 G HA3 -0.167 3.793 3.960 0.000 0.000 0.254 23 G C -0.242 174.660 174.900 0.003 0.000 0.982 23 G CA 0.475 45.556 45.100 -0.032 0.000 0.632 23 G HN 0.624 nan 8.290 nan 0.000 0.529 24 E N 0.347 120.561 120.200 0.024 0.000 2.343 24 E HA 0.275 4.625 4.350 0.000 0.000 0.269 24 E C 0.575 177.221 176.600 0.077 0.000 1.047 24 E CA -0.542 55.885 56.400 0.045 0.000 0.874 24 E CB 1.032 30.764 29.700 0.053 0.000 1.033 24 E HN 0.382 nan 8.360 nan 0.000 0.409 25 K N 1.473 121.916 120.400 0.071 0.000 2.737 25 K HA 0.105 4.425 4.320 0.000 0.000 0.251 25 K C -0.305 176.374 176.600 0.131 0.000 1.280 25 K CA 0.160 56.506 56.287 0.098 0.000 1.219 25 K CB -0.270 32.272 32.500 0.069 0.000 1.587 25 K HN 0.167 nan 8.250 nan 0.000 0.279 26 S N 0.990 116.804 115.700 0.190 0.000 2.847 26 S HA 0.015 4.485 4.470 0.000 0.000 0.254 26 S C -0.811 174.034 174.600 0.410 0.000 1.039 26 S CA -0.506 57.838 58.200 0.240 0.000 1.113 26 S CB -0.016 63.273 63.200 0.148 0.000 1.092 26 S HN 0.506 nan 8.310 nan 0.000 0.620 27 Y N 3.629 124.065 120.300 0.226 0.000 2.531 27 Y HA 0.291 4.841 4.550 0.000 0.000 0.347 27 Y C 0.334 176.339 175.900 0.175 0.000 1.024 27 Y CA -1.020 57.210 58.100 0.216 0.000 1.306 27 Y CB -0.272 38.298 38.460 0.183 0.000 1.149 27 Y HN 0.249 nan 8.280 nan 0.000 0.527 28 H N 4.361 123.275 119.070 -0.260 0.000 3.089 28 H HA 0.054 4.611 4.556 0.000 0.000 0.262 28 H C 1.398 176.424 175.328 -0.503 0.000 1.160 28 H CA 0.525 56.319 56.048 -0.424 0.000 1.482 28 H CB 0.791 30.316 29.762 -0.395 0.000 1.511 28 H HN 0.869 nan 8.280 nan 0.000 0.483 29 T N 3.562 117.952 114.554 -0.273 0.000 3.025 29 T HA -0.083 4.267 4.350 0.000 0.000 0.270 29 T C 1.702 176.374 174.700 -0.047 0.000 1.126 29 T CA 1.089 63.110 62.100 -0.132 0.000 1.105 29 T CB -0.079 68.780 68.868 -0.015 0.000 0.884 29 T HN 0.542 nan 8.240 nan 0.000 0.522 30 K N 0.583 121.035 120.400 0.086 0.000 2.166 30 K HA 0.142 4.462 4.320 0.000 0.000 0.201 30 K C 2.059 178.668 176.600 0.014 0.000 1.052 30 K CA 0.733 57.076 56.287 0.094 0.000 0.969 30 K CB 0.057 32.661 32.500 0.173 0.000 0.761 30 K HN 0.370 nan 8.250 nan 0.000 0.459 31 K N 0.691 121.076 120.400 -0.025 0.000 2.356 31 K HA 0.073 4.393 4.320 0.000 0.000 0.195 31 K C -0.107 176.364 176.600 -0.215 0.000 1.037 31 K CA -0.075 56.082 56.287 -0.216 0.000 1.014 31 K CB 0.353 32.597 32.500 -0.427 0.000 0.815 31 K HN -0.152 nan 8.250 nan 0.000 0.507 32 K N 0.571 120.777 120.400 -0.325 0.000 3.096 32 K HA -0.137 4.183 4.320 0.000 0.000 0.266 32 K C -1.021 175.355 176.600 -0.373 0.000 1.043 32 K CA 0.428 56.446 56.287 -0.448 0.000 0.758 32 K CB -2.247 30.191 32.500 -0.103 0.000 1.260 32 K HN 0.061 nan 8.250 nan 0.000 0.481 33 V N 0.037 119.694 119.914 -0.430 0.000 2.733 33 V HA 0.221 4.341 4.120 0.000 0.000 0.306 33 V C -0.038 176.066 176.094 0.016 0.000 1.084 33 V CA -1.176 61.054 62.300 -0.116 0.000 0.905 33 V CB 2.482 34.257 31.823 -0.081 0.000 1.010 33 V HN 0.447 nan 8.190 nan 0.000 0.424 34 C N 4.002 123.465 119.300 0.272 0.000 2.415 34 C HA 0.410 4.870 4.460 0.000 0.000 0.369 34 C C 1.968 177.105 174.990 0.243 0.000 1.279 34 C CA 0.353 59.585 59.018 0.357 0.000 1.886 34 C CB 0.477 28.495 27.740 0.464 0.000 2.468 34 C HN 1.120 nan 8.230 nan 0.000 0.553 35 S N 3.291 119.135 115.700 0.241 0.000 2.522 35 S HA -0.079 4.391 4.470 0.000 0.000 0.227 35 S C 1.601 176.298 174.600 0.162 0.000 0.986 35 S CA 1.353 59.667 58.200 0.191 0.000 0.929 35 S CB -0.086 63.222 63.200 0.179 0.000 0.769 35 S HN 0.840 nan 8.310 nan 0.000 0.529 36 S N 0.395 116.191 115.700 0.160 0.000 2.452 36 S HA 0.025 4.495 4.470 0.000 0.000 0.225 36 S C 1.906 176.577 174.600 0.118 0.000 1.057 36 S CA 0.662 58.937 58.200 0.125 0.000 0.949 36 S CB -0.390 62.869 63.200 0.099 0.000 0.836 36 S HN 0.882 nan 8.310 nan 0.000 0.518 37 C N -0.036 119.347 119.300 0.139 0.000 3.070 37 C HA 0.697 5.157 4.460 0.000 0.000 0.280 37 C C 1.843 176.920 174.990 0.145 0.000 1.264 37 C CA 0.362 59.450 59.018 0.115 0.000 1.690 37 C CB -0.396 27.404 27.740 0.101 0.000 2.049 37 C HN 0.801 nan 8.230 nan 0.000 0.636 38 G N 0.489 109.401 108.800 0.185 0.000 2.176 38 G HA2 -0.273 3.687 3.960 0.000 0.000 0.253 38 G HA3 -0.273 3.687 3.960 0.000 0.000 0.253 38 G C -0.118 174.904 174.900 0.202 0.000 0.979 38 G CA 0.234 45.434 45.100 0.166 0.000 0.641 38 G HN 0.828 nan 8.290 nan 0.000 0.530 39 F N 1.806 121.825 119.950 0.114 0.000 2.623 39 F HA 0.377 4.904 4.527 0.000 0.000 0.383 39 F C 1.574 177.484 175.800 0.182 0.000 1.077 39 F CA 1.644 59.717 58.000 0.122 0.000 1.268 39 F CB 0.468 39.536 39.000 0.113 0.000 1.053 39 F HN 1.222 nan 8.300 nan 0.000 0.571 40 G N 4.534 113.038 108.800 -0.493 0.000 2.254 40 G HA2 -0.339 3.621 3.960 0.000 0.000 0.225 40 G HA3 -0.339 3.621 3.960 0.000 0.000 0.225 40 G C 1.099 175.912 174.900 -0.145 0.000 1.003 40 G CA 0.454 45.328 45.100 -0.376 0.000 0.622 40 G HN 0.797 nan 8.290 nan 0.000 0.507 41 K N -0.034 120.332 120.400 -0.055 0.000 2.344 41 K HA 0.455 4.775 4.320 0.000 0.000 0.200 41 K C 0.838 177.441 176.600 0.005 0.000 1.132 41 K CA 1.055 57.334 56.287 -0.014 0.000 0.935 41 K CB 0.492 33.005 32.500 0.021 0.000 1.089 41 K HN 0.445 nan 8.250 nan 0.000 0.496 42 S N -0.887 114.832 115.700 0.030 0.000 2.526 42 S HA 0.582 5.052 4.470 0.000 0.000 0.293 42 S C 0.282 174.916 174.600 0.057 0.000 1.092 42 S CA -0.325 57.897 58.200 0.037 0.000 0.980 42 S CB 1.839 65.061 63.200 0.036 0.000 1.048 42 S HN 0.307 nan 8.310 nan 0.000 0.483 43 A N 4.385 127.231 122.820 0.044 0.000 1.898 43 A HA 0.218 4.538 4.320 0.000 0.000 0.214 43 A C 0.905 178.519 177.584 0.050 0.000 1.183 43 A CA 0.833 52.905 52.037 0.059 0.000 0.622 43 A CB -0.410 18.613 19.000 0.038 0.000 0.824 43 A HN 0.784 nan 8.150 nan 0.000 0.444 44 K N 0.470 120.884 120.400 0.024 0.000 2.219 44 K HA 0.239 4.559 4.320 0.000 0.000 0.258 44 K C -0.167 176.435 176.600 0.003 0.000 1.008 44 K CA -0.415 55.873 56.287 0.001 0.000 0.928 44 K CB 0.401 32.888 32.500 -0.022 0.000 0.983 44 K HN 0.168 nan 8.250 nan 0.000 0.484 45 R N 2.145 122.634 120.500 -0.018 0.000 2.390 45 R HA 0.099 4.439 4.340 0.000 0.000 0.291 45 R C 0.166 176.422 176.300 -0.073 0.000 1.070 45 R CA -0.340 55.748 56.100 -0.020 0.000 1.014 45 R CB 0.812 31.094 30.300 -0.030 0.000 1.007 45 R HN 0.587 nan 8.270 nan 0.000 0.466 46 R N 1.780 122.248 120.500 -0.053 0.000 2.522 46 R HA -0.039 4.301 4.340 0.000 0.000 0.284 46 R C -0.873 175.290 176.300 -0.229 0.000 1.032 46 R CA 0.669 56.694 56.100 -0.125 0.000 1.049 46 R CB 0.287 30.600 30.300 0.022 0.000 0.956 46 R HN 0.674 nan 8.270 nan 0.000 0.422 47 D N 2.703 122.791 120.400 -0.520 0.000 2.745 47 D HA 0.255 4.895 4.640 0.000 0.000 0.221 47 D C -1.977 173.772 176.300 -0.918 0.000 1.237 47 D CA -0.386 53.311 54.000 -0.505 0.000 0.781 47 D CB 0.670 41.290 40.800 -0.301 0.000 1.575 47 D HN 0.415 nan 8.370 nan 0.000 0.482 48 Y N 0.893 120.908 120.300 -0.475 0.000 2.553 48 Y HA 0.319 4.869 4.550 0.000 0.000 0.347 48 Y C 0.972 176.514 175.900 -0.597 0.000 1.019 48 Y CA -0.856 56.843 58.100 -0.668 0.000 1.032 48 Y CB 2.063 39.652 38.460 -1.452 0.000 1.284 48 Y HN 0.275 nan 8.280 nan 0.000 0.466 49 E N 1.580 121.645 120.200 -0.225 0.000 2.347 49 E HA -0.111 4.239 4.350 0.000 0.000 0.196 49 E C 1.381 177.979 176.600 -0.004 0.000 1.008 49 E CA 0.819 57.167 56.400 -0.087 0.000 0.852 49 E CB -0.016 29.692 29.700 0.014 0.000 0.783 49 E HN 0.828 nan 8.360 nan 0.000 0.505 50 W N 0.471 121.837 121.300 0.108 0.000 3.180 50 W HA 0.120 4.780 4.660 0.000 0.000 0.254 50 W C 0.737 177.291 176.519 0.059 0.000 1.318 50 W CA -0.181 57.201 57.345 0.063 0.000 1.608 50 W CB -0.431 29.049 29.460 0.033 0.000 1.124 50 W HN 0.019 nan 8.180 nan 0.000 0.694 51 Q N 1.758 121.538 119.800 -0.034 0.000 2.482 51 Q HA -0.021 4.319 4.340 0.000 0.000 0.209 51 Q C 0.790 176.829 176.000 0.066 0.000 0.961 51 Q CA 0.857 56.667 55.803 0.012 0.000 0.945 51 Q CB 0.190 28.822 28.738 -0.177 0.000 1.012 51 Q HN 0.221 nan 8.270 nan 0.000 0.515 52 S N -1.252 114.491 115.700 0.072 0.000 2.607 52 S HA 0.429 4.899 4.470 0.000 0.000 0.273 52 S C -0.834 173.812 174.600 0.077 0.000 1.148 52 S CA -1.232 57.003 58.200 0.058 0.000 0.833 52 S CB 1.778 64.991 63.200 0.022 0.000 1.130 52 S HN -0.188 nan 8.310 nan 0.000 0.470 53 K N 0.963 121.398 120.400 0.059 0.000 2.485 53 K HA 0.287 4.607 4.320 0.000 0.000 0.277 53 K C 1.668 178.299 176.600 0.053 0.000 0.990 53 K CA 0.518 56.839 56.287 0.057 0.000 0.994 53 K CB 0.411 32.935 32.500 0.040 0.000 0.906 53 K HN 0.843 nan 8.250 nan 0.000 0.488 54 A N 2.993 125.847 122.820 0.057 0.000 1.927 54 A HA -0.162 4.158 4.320 0.000 0.000 0.220 54 A C 1.602 179.207 177.584 0.035 0.000 1.185 54 A CA 2.253 54.321 52.037 0.051 0.000 0.639 54 A CB -0.579 18.450 19.000 0.049 0.000 0.820 54 A HN 0.744 nan 8.150 nan 0.000 0.451 55 G N -0.992 107.826 108.800 0.029 0.000 3.591 55 G HA2 0.439 4.399 3.960 0.000 0.000 0.282 55 G HA3 0.439 4.399 3.960 0.000 0.000 0.282 55 G C 0.014 174.924 174.900 0.017 0.000 1.238 55 G CA 0.549 45.662 45.100 0.021 0.000 0.993 55 G HN 0.647 nan 8.290 nan 0.000 0.542 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