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 2qex_1_1 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 0.000 174.701 174.700 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 68.869 68.868 0.001 0.000 0.612 2 G N 0.664 109.464 108.800 0.001 0.000 2.483 2 G HA2 0.504 4.464 3.960 0.000 0.000 0.248 2 G HA3 0.504 4.464 3.960 0.000 0.000 0.248 2 G C 0.978 175.879 174.900 0.002 0.000 1.248 2 G CA -0.085 45.015 45.100 0.001 0.000 0.838 2 G HN 1.004 nan 8.290 nan 0.000 0.566 3 A N 1.602 124.423 122.820 0.002 0.000 2.208 3 A HA 0.400 4.720 4.320 0.000 0.000 0.209 3 A C 1.764 179.349 177.584 0.003 0.000 1.161 3 A CA 1.275 53.313 52.037 0.002 0.000 0.782 3 A CB -0.256 18.745 19.000 0.002 0.000 0.816 3 A HN 0.894 nan 8.150 nan 0.000 0.477 4 G N -0.930 107.871 108.800 0.002 0.000 3.229 4 G HA2 0.233 4.193 3.960 0.000 0.000 0.165 4 G HA3 0.233 4.193 3.960 0.000 0.000 0.165 4 G C 1.202 176.104 174.900 0.003 0.000 1.753 4 G CA 0.896 45.997 45.100 0.003 0.000 1.054 4 G HN 0.195 nan 8.290 nan 0.000 0.544 5 T N 2.676 117.232 114.554 0.003 0.000 2.649 5 T HA -0.135 4.215 4.350 0.000 0.000 0.268 5 T C -0.013 174.689 174.700 0.003 0.000 1.036 5 T CA 2.054 64.156 62.100 0.003 0.000 1.157 5 T CB -1.141 67.728 68.868 0.003 0.000 0.861 5 T HN 0.391 nan 8.240 nan 0.000 0.445 6 P HA 0.106 nan 4.420 nan 0.000 0.230 6 P C 0.874 178.176 177.300 0.003 0.000 1.158 6 P CA 0.886 63.988 63.100 0.003 0.000 0.769 6 P CB 0.008 31.709 31.700 0.002 0.000 0.807 7 S N -0.531 115.172 115.700 0.004 0.000 2.540 7 S HA 0.079 4.549 4.470 0.000 0.000 0.218 7 S C 1.568 176.171 174.600 0.005 0.000 0.977 7 S CA -0.009 58.194 58.200 0.004 0.000 0.918 7 S CB -0.090 63.112 63.200 0.004 0.000 0.806 7 S HN 0.150 nan 8.310 nan 0.000 0.496 8 Q N 0.510 120.314 119.800 0.005 0.000 2.424 8 Q HA 0.184 4.524 4.340 0.000 0.000 0.204 8 Q C 1.963 177.967 176.000 0.006 0.000 0.933 8 Q CA 0.477 56.284 55.803 0.006 0.000 0.929 8 Q CB -0.470 28.272 28.738 0.006 0.000 1.037 8 Q HN 0.548 nan 8.270 nan 0.000 0.511 9 G N 1.312 110.115 108.800 0.005 0.000 2.448 9 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 9 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 9 G C 1.306 176.208 174.900 0.004 0.000 1.135 9 G CA 0.146 45.249 45.100 0.004 0.000 0.784 9 G HN 0.268 nan 8.290 nan 0.000 0.543 10 K N 0.318 120.721 120.400 0.004 0.000 2.444 10 K HA 0.111 4.431 4.320 0.000 0.000 0.193 10 K C 0.306 176.908 176.600 0.004 0.000 1.024 10 K CA 0.042 56.331 56.287 0.004 0.000 1.077 10 K CB 0.330 32.832 32.500 0.004 0.000 0.833 10 K HN 0.135 nan 8.250 nan 0.000 0.517 11 K N 2.744 123.147 120.400 0.005 0.000 2.111 11 K HA 0.034 4.354 4.320 0.000 0.000 0.249 11 K C 0.023 176.625 176.600 0.004 0.000 1.157 11 K CA -0.083 56.208 56.287 0.006 0.000 1.048 11 K CB -0.038 32.467 32.500 0.009 0.000 1.498 11 K HN 0.171 nan 8.250 nan 0.000 0.344 12 N N -0.104 118.596 118.700 0.001 0.000 2.387 12 N HA -0.005 4.735 4.740 0.000 0.000 0.259 12 N C -0.806 174.700 175.510 -0.005 0.000 1.369 12 N CA -0.471 52.578 53.050 -0.001 0.000 0.867 12 N CB 0.629 39.116 38.487 0.000 0.000 1.341 12 N HN -0.054 nan 8.380 nan 0.000 0.495 13 T N 0.608 115.157 114.554 -0.009 0.000 2.799 13 T HA 0.357 4.707 4.350 0.000 0.000 0.286 13 T C -0.276 174.402 174.700 -0.036 0.000 0.973 13 T CA 0.094 62.182 62.100 -0.019 0.000 1.035 13 T CB 1.359 70.218 68.868 -0.015 0.000 0.932 13 T HN 0.044 nan 8.240 nan 0.000 0.469 14 T N 2.957 117.482 114.554 -0.049 0.000 2.771 14 T HA 0.434 4.784 4.350 0.000 0.000 0.291 14 T C 1.256 175.859 174.700 -0.161 0.000 0.954 14 T CA -0.539 61.517 62.100 -0.073 0.000 1.045 14 T CB 0.996 69.836 68.868 -0.047 0.000 0.917 14 T HN 0.855 nan 8.240 nan 0.000 0.484 15 T N -0.094 114.304 114.554 -0.259 0.000 3.463 15 T HA 0.186 4.536 4.350 0.000 0.000 0.203 15 T C 0.415 174.727 174.700 -0.648 0.000 0.955 15 T CA -0.339 61.368 62.100 -0.655 0.000 1.230 15 T CB -0.220 68.147 68.868 -0.835 0.000 1.392 15 T HN 0.548 nan 8.240 nan 0.000 0.361 16 H N 3.437 122.332 119.070 -0.292 0.000 2.848 16 H HA 0.479 5.035 4.556 0.000 0.000 0.317 16 H C 0.356 175.672 175.328 -0.021 0.000 1.046 16 H CA 0.755 56.736 56.048 -0.111 0.000 1.470 16 H CB 0.429 30.171 29.762 -0.033 0.000 1.483 16 H HN 0.724 nan 8.280 nan 0.000 0.548 17 T N -0.216 114.429 114.554 0.152 0.000 2.887 17 T HA 0.335 4.685 4.350 0.000 0.000 0.292 17 T C 0.023 174.829 174.700 0.176 0.000 1.087 17 T CA -1.356 60.831 62.100 0.144 0.000 1.009 17 T CB 2.316 71.266 68.868 0.137 0.000 1.203 17 T HN 0.378 nan 8.240 nan 0.000 0.518 18 K N 0.215 120.683 120.400 0.113 0.000 2.524 18 K HA 0.213 4.533 4.320 0.000 0.000 0.279 18 K C -0.202 176.443 176.600 0.076 0.000 0.993 18 K CA -0.364 55.969 56.287 0.078 0.000 1.030 18 K CB -0.144 32.378 32.500 0.037 0.000 0.891 18 K HN 0.775 nan 8.250 nan 0.000 0.488 19 C N 6.089 125.415 119.300 0.044 0.000 2.347 19 C HA 0.308 4.768 4.460 0.000 0.000 0.353 19 C C 1.784 176.669 174.990 -0.176 0.000 1.273 19 C CA -0.664 58.331 59.018 -0.039 0.000 1.861 19 C CB 0.172 27.932 27.740 0.033 0.000 2.420 19 C HN 1.128 nan 8.230 nan 0.000 0.542 20 R N 2.914 123.231 120.500 -0.304 0.000 2.159 20 R HA -0.108 4.232 4.340 0.000 0.000 0.237 20 R C 2.283 178.318 176.300 -0.442 0.000 1.131 20 R CA 1.635 57.536 56.100 -0.330 0.000 0.982 20 R CB -0.199 29.907 30.300 -0.325 0.000 0.868 20 R HN 0.845 nan 8.270 nan 0.000 0.453 21 R N -0.237 119.871 120.500 -0.654 0.000 2.074 21 R HA -0.053 4.287 4.340 0.000 0.000 0.218 21 R C 2.314 178.437 176.300 -0.295 0.000 1.137 21 R CA 1.412 57.150 56.100 -0.604 0.000 0.998 21 R CB -0.209 29.499 30.300 -0.986 0.000 0.895 21 R HN 0.437 nan 8.270 nan 0.000 0.442 22 C N -1.274 117.906 119.300 -0.202 0.000 2.912 22 C HA 0.482 4.942 4.460 0.000 0.000 0.274 22 C C 1.465 176.415 174.990 -0.067 0.000 1.248 22 C CA 0.203 59.162 59.018 -0.098 0.000 1.694 22 C CB -0.005 27.711 27.740 -0.040 0.000 2.024 22 C HN 0.722 nan 8.230 nan 0.000 0.605 23 G N 0.731 109.487 108.800 -0.073 0.000 2.162 23 G HA2 -0.168 3.792 3.960 0.000 0.000 0.260 23 G HA3 -0.168 3.792 3.960 0.000 0.000 0.260 23 G C -0.274 174.620 174.900 -0.009 0.000 0.976 23 G CA 0.578 45.652 45.100 -0.043 0.000 0.655 23 G HN 0.642 nan 8.290 nan 0.000 0.533 24 E N 0.023 120.230 120.200 0.011 0.000 2.248 24 E HA 0.316 4.666 4.350 0.000 0.000 0.272 24 E C 0.424 177.063 176.600 0.064 0.000 1.008 24 E CA -0.797 55.623 56.400 0.033 0.000 0.856 24 E CB 1.145 30.867 29.700 0.038 0.000 1.120 24 E HN 0.309 nan 8.360 nan 0.000 0.397 25 K N 1.436 121.873 120.400 0.062 0.000 2.449 25 K HA 0.110 4.431 4.320 0.000 0.000 0.237 25 K C -0.465 176.210 176.600 0.125 0.000 1.265 25 K CA 0.202 56.544 56.287 0.091 0.000 1.193 25 K CB -0.364 32.175 32.500 0.065 0.000 1.515 25 K HN 0.175 nan 8.250 nan 0.000 0.259 26 S N 1.493 117.303 115.700 0.184 0.000 3.009 26 S HA 0.019 4.489 4.470 0.000 0.000 0.254 26 S C -1.000 173.859 174.600 0.431 0.000 1.004 26 S CA -0.516 57.831 58.200 0.246 0.000 1.119 26 S CB -0.039 63.238 63.200 0.128 0.000 1.075 26 S HN 0.494 nan 8.310 nan 0.000 0.618 27 Y N 3.288 123.729 120.300 0.234 0.000 2.535 27 Y HA 0.373 4.923 4.550 0.000 0.000 0.349 27 Y C 0.313 176.299 175.900 0.143 0.000 0.992 27 Y CA -1.274 56.953 58.100 0.212 0.000 1.248 27 Y CB -0.332 38.239 38.460 0.184 0.000 1.124 27 Y HN 0.284 nan 8.280 nan 0.000 0.520 28 H N 3.930 122.845 119.070 -0.258 0.000 3.253 28 H HA -0.007 4.549 4.556 0.000 0.000 0.250 28 H C 1.488 176.520 175.328 -0.493 0.000 1.051 28 H CA 0.925 56.712 56.048 -0.434 0.000 1.458 28 H CB 0.735 30.255 29.762 -0.404 0.000 1.549 28 H HN 0.830 nan 8.280 nan 0.000 0.506 29 T N 3.180 117.559 114.554 -0.292 0.000 3.077 29 T HA -0.076 4.274 4.350 0.000 0.000 0.269 29 T C 1.534 176.190 174.700 -0.073 0.000 1.146 29 T CA 1.332 63.337 62.100 -0.158 0.000 1.091 29 T CB -0.009 68.831 68.868 -0.047 0.000 0.892 29 T HN 0.620 nan 8.240 nan 0.000 0.533 30 K N -0.383 120.048 120.400 0.052 0.000 2.287 30 K HA 0.195 4.515 4.320 0.000 0.000 0.199 30 K C 2.238 178.839 176.600 0.001 0.000 1.061 30 K CA 0.378 56.712 56.287 0.079 0.000 0.976 30 K CB 0.278 32.869 32.500 0.152 0.000 0.898 30 K HN 0.194 nan 8.250 nan 0.000 0.492 31 K N 0.553 120.931 120.400 -0.036 0.000 2.262 31 K HA 0.063 4.383 4.320 0.000 0.000 0.200 31 K C -0.048 176.438 176.600 -0.189 0.000 1.049 31 K CA 0.289 56.458 56.287 -0.196 0.000 0.979 31 K CB 0.399 32.680 32.500 -0.366 0.000 0.773 31 K HN -0.152 nan 8.250 nan 0.000 0.474 32 K N 0.199 120.416 120.400 -0.305 0.000 3.167 32 K HA -0.114 4.206 4.320 0.000 0.000 0.272 32 K C -1.229 175.160 176.600 -0.352 0.000 1.137 32 K CA 0.399 56.414 56.287 -0.454 0.000 0.800 32 K CB -2.314 30.111 32.500 -0.124 0.000 1.253 32 K HN 0.050 nan 8.250 nan 0.000 0.497 33 V N 0.346 120.055 119.914 -0.342 0.000 2.623 33 V HA 0.198 4.318 4.120 0.000 0.000 0.304 33 V C 0.203 176.357 176.094 0.100 0.000 1.054 33 V CA -1.194 61.079 62.300 -0.045 0.000 0.882 33 V CB 2.250 34.053 31.823 -0.033 0.000 1.002 33 V HN 0.415 nan 8.190 nan 0.000 0.424 34 C N 4.596 124.099 119.300 0.339 0.000 2.464 34 C HA 0.313 4.773 4.460 0.000 0.000 0.370 34 C C 2.003 177.153 174.990 0.266 0.000 1.267 34 C CA 0.353 59.608 59.018 0.394 0.000 1.781 34 C CB 0.049 28.081 27.740 0.486 0.000 2.431 34 C HN 1.114 nan 8.230 nan 0.000 0.556 35 S N 3.459 119.312 115.700 0.254 0.000 2.555 35 S HA -0.078 4.392 4.470 0.000 0.000 0.230 35 S C 1.549 176.247 174.600 0.163 0.000 0.978 35 S CA 1.274 59.593 58.200 0.197 0.000 0.934 35 S CB -0.073 63.235 63.200 0.180 0.000 0.766 35 S HN 0.855 nan 8.310 nan 0.000 0.533 36 S N 0.599 116.393 115.700 0.157 0.000 2.438 36 S HA 0.008 4.478 4.470 0.000 0.000 0.220 36 S C 1.970 176.633 174.600 0.105 0.000 1.045 36 S CA 0.628 58.899 58.200 0.118 0.000 0.940 36 S CB -0.558 62.695 63.200 0.090 0.000 0.863 36 S HN 0.884 nan 8.310 nan 0.000 0.539 37 C N 0.747 120.119 119.300 0.120 0.000 2.799 37 C HA 0.660 5.120 4.460 0.000 0.000 0.267 37 C C 1.843 176.910 174.990 0.128 0.000 1.257 37 C CA 0.230 59.305 59.018 0.095 0.000 1.702 37 C CB -0.727 27.059 27.740 0.076 0.000 1.934 37 C HN 0.895 nan 8.230 nan 0.000 0.594 38 G N 0.205 109.109 108.800 0.173 0.000 2.159 38 G HA2 -0.278 3.682 3.960 0.000 0.000 0.256 38 G HA3 -0.278 3.682 3.960 0.000 0.000 0.256 38 G C -0.157 174.869 174.900 0.210 0.000 0.977 38 G CA 0.239 45.437 45.100 0.164 0.000 0.652 38 G HN 0.747 nan 8.290 nan 0.000 0.531 39 F N 1.458 121.473 119.950 0.108 0.000 2.607 39 F HA 0.411 4.938 4.527 0.000 0.000 0.374 39 F C 1.583 177.495 175.800 0.187 0.000 1.104 39 F CA 1.376 59.445 58.000 0.114 0.000 1.296 39 F CB 0.708 39.761 39.000 0.088 0.000 1.085 39 F HN 1.115 nan 8.300 nan 0.000 0.584 40 G N 4.425 112.931 108.800 -0.490 0.000 2.258 40 G HA2 -0.331 3.629 3.960 0.000 0.000 0.233 40 G HA3 -0.331 3.629 3.960 0.000 0.000 0.233 40 G C 1.129 175.950 174.900 -0.132 0.000 1.006 40 G CA 0.478 45.373 45.100 -0.341 0.000 0.620 40 G HN 0.758 nan 8.290 nan 0.000 0.511 41 K N -0.002 120.370 120.400 -0.047 0.000 2.362 41 K HA 0.409 4.729 4.320 0.000 0.000 0.203 41 K C 0.776 177.380 176.600 0.007 0.000 1.198 41 K CA 1.002 57.284 56.287 -0.008 0.000 0.908 41 K CB 0.466 32.983 32.500 0.030 0.000 1.236 41 K HN 0.400 nan 8.250 nan 0.000 0.487 42 S N -0.553 115.166 115.700 0.032 0.000 2.482 42 S HA 0.545 5.015 4.470 0.000 0.000 0.303 42 S C 0.337 174.970 174.600 0.055 0.000 1.091 42 S CA -0.285 57.938 58.200 0.037 0.000 1.057 42 S CB 1.804 65.026 63.200 0.037 0.000 1.031 42 S HN 0.316 nan 8.310 nan 0.000 0.485 43 A N 4.599 127.444 122.820 0.041 0.000 2.014 43 A HA 0.191 4.511 4.320 0.000 0.000 0.218 43 A C 0.863 178.475 177.584 0.047 0.000 1.163 43 A CA 0.894 52.963 52.037 0.053 0.000 0.652 43 A CB -0.209 18.811 19.000 0.033 0.000 0.808 43 A HN 0.762 nan 8.150 nan 0.000 0.449 44 K N 0.305 120.719 120.400 0.023 0.000 2.087 44 K HA 0.372 4.692 4.320 0.000 0.000 0.255 44 K C -0.290 176.309 176.600 -0.001 0.000 0.988 44 K CA -0.788 55.499 56.287 0.000 0.000 0.915 44 K CB 0.697 33.182 32.500 -0.024 0.000 1.043 44 K HN 0.125 nan 8.250 nan 0.000 0.457 45 R N 2.177 122.664 120.500 -0.023 0.000 2.389 45 R HA 0.061 4.401 4.340 0.000 0.000 0.295 45 R C 0.201 176.447 176.300 -0.090 0.000 1.075 45 R CA -0.208 55.874 56.100 -0.031 0.000 1.005 45 R CB 0.576 30.852 30.300 -0.041 0.000 0.987 45 R HN 0.580 nan 8.270 nan 0.000 0.452 46 R N 2.218 122.672 120.500 -0.076 0.000 2.502 46 R HA -0.083 4.257 4.340 0.000 0.000 0.292 46 R C -0.873 175.252 176.300 -0.292 0.000 0.998 46 R CA 0.713 56.710 56.100 -0.172 0.000 1.056 46 R CB 0.207 30.497 30.300 -0.017 0.000 0.939 46 R HN 0.594 nan 8.270 nan 0.000 0.411 47 D N 3.252 123.292 120.400 -0.600 0.000 2.886 47 D HA 0.281 4.921 4.640 0.000 0.000 0.216 47 D C -1.915 173.824 176.300 -0.934 0.000 1.256 47 D CA -0.336 53.331 54.000 -0.555 0.000 0.844 47 D CB 0.760 41.366 40.800 -0.323 0.000 1.669 47 D HN 0.423 nan 8.370 nan 0.000 0.513 48 Y N 0.965 120.981 120.300 -0.473 0.000 2.553 48 Y HA 0.318 4.868 4.550 0.000 0.000 0.347 48 Y C 1.115 176.658 175.900 -0.596 0.000 1.019 48 Y CA -0.862 56.823 58.100 -0.692 0.000 1.032 48 Y CB 2.083 39.631 38.460 -1.520 0.000 1.284 48 Y HN 0.260 nan 8.280 nan 0.000 0.466 49 E N 1.548 121.605 120.200 -0.239 0.000 2.274 49 E HA -0.103 4.247 4.350 0.000 0.000 0.194 49 E C 1.455 178.045 176.600 -0.017 0.000 0.996 49 E CA 0.771 57.114 56.400 -0.094 0.000 0.840 49 E CB -0.025 29.683 29.700 0.013 0.000 0.772 49 E HN 0.805 nan 8.360 nan 0.000 0.491 50 W N 0.533 121.894 121.300 0.101 0.000 3.077 50 W HA 0.087 4.747 4.660 0.000 0.000 0.245 50 W C 0.661 177.213 176.519 0.056 0.000 1.316 50 W CA -0.136 57.244 57.345 0.057 0.000 1.537 50 W CB -0.535 28.939 29.460 0.024 0.000 1.131 50 W HN 0.032 nan 8.180 nan 0.000 0.695 51 Q N 1.711 121.515 119.800 0.008 0.000 2.482 51 Q HA -0.009 4.331 4.340 0.000 0.000 0.209 51 Q C 0.665 176.703 176.000 0.063 0.000 0.961 51 Q CA 0.723 56.544 55.803 0.030 0.000 0.945 51 Q CB 0.165 28.818 28.738 -0.143 0.000 1.012 51 Q HN 0.244 nan 8.270 nan 0.000 0.515 52 S N -1.578 114.169 115.700 0.079 0.000 2.615 52 S HA 0.391 4.861 4.470 0.000 0.000 0.269 52 S C -1.048 173.597 174.600 0.076 0.000 1.161 52 S CA -1.251 56.986 58.200 0.061 0.000 0.817 52 S CB 1.483 64.699 63.200 0.026 0.000 1.131 52 S HN -0.171 nan 8.310 nan 0.000 0.467 53 K N 1.041 121.476 120.400 0.058 0.000 2.448 53 K HA 0.321 4.641 4.320 0.000 0.000 0.278 53 K C 1.705 178.335 176.600 0.050 0.000 1.009 53 K CA 0.543 56.862 56.287 0.054 0.000 0.995 53 K CB 0.543 33.066 32.500 0.039 0.000 0.917 53 K HN 0.832 nan 8.250 nan 0.000 0.481 54 A N 3.397 126.250 122.820 0.055 0.000 1.915 54 A HA -0.192 4.128 4.320 0.000 0.000 0.220 54 A C 1.674 179.279 177.584 0.035 0.000 1.198 54 A CA 2.355 54.422 52.037 0.050 0.000 0.647 54 A CB -0.753 18.276 19.000 0.049 0.000 0.825 54 A HN 0.773 nan 8.150 nan 0.000 0.456 55 G N -1.062 107.755 108.800 0.028 0.000 3.496 55 G HA2 0.419 4.379 3.960 0.000 0.000 0.273 55 G HA3 0.419 4.379 3.960 0.000 0.000 0.273 55 G C 0.116 175.026 174.900 0.017 0.000 1.279 55 G CA 0.505 45.617 45.100 0.021 0.000 1.041 55 G HN 0.634 nan 8.290 nan 0.000 0.539 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 0.014 0.000 0.000 56 E CB 0.000 29.710 29.700 0.016 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000