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 1vql_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 0.856 109.657 108.800 0.001 0.000 2.491 2 G HA2 0.482 4.442 3.960 0.000 0.000 0.242 2 G HA3 0.482 4.442 3.960 0.000 0.000 0.242 2 G C 1.077 175.978 174.900 0.002 0.000 1.266 2 G CA -0.098 45.003 45.100 0.001 0.000 0.844 2 G HN 1.013 nan 8.290 nan 0.000 0.571 3 A N 1.699 124.519 122.820 0.001 0.000 2.119 3 A HA 0.307 4.627 4.320 0.000 0.000 0.216 3 A C 1.874 179.460 177.584 0.003 0.000 1.152 3 A CA 1.527 53.565 52.037 0.002 0.000 0.708 3 A CB -0.405 18.596 19.000 0.001 0.000 0.805 3 A HN 0.922 nan 8.150 nan 0.000 0.460 4 G N -1.100 107.702 108.800 0.002 0.000 3.152 4 G HA2 0.225 4.185 3.960 0.000 0.000 0.157 4 G HA3 0.225 4.185 3.960 0.000 0.000 0.157 4 G C 1.202 176.104 174.900 0.003 0.000 1.786 4 G CA 0.871 45.973 45.100 0.003 0.000 1.055 4 G HN 0.206 nan 8.290 nan 0.000 0.528 5 T N 2.654 117.210 114.554 0.003 0.000 2.620 5 T HA -0.145 4.205 4.350 0.000 0.000 0.267 5 T C 0.130 174.832 174.700 0.003 0.000 1.044 5 T CA 2.185 64.287 62.100 0.003 0.000 1.161 5 T CB -1.153 67.716 68.868 0.003 0.000 0.862 5 T HN 0.390 nan 8.240 nan 0.000 0.438 6 P HA 0.033 nan 4.420 nan 0.000 0.218 6 P C 1.377 178.679 177.300 0.003 0.000 1.149 6 P CA 1.061 64.163 63.100 0.003 0.000 0.817 6 P CB -0.103 31.598 31.700 0.002 0.000 0.785 7 S N -0.441 115.261 115.700 0.004 0.000 2.561 7 S HA -0.016 4.454 4.470 0.000 0.000 0.225 7 S C 1.791 176.394 174.600 0.005 0.000 0.977 7 S CA 0.513 58.715 58.200 0.004 0.000 0.926 7 S CB -0.389 62.814 63.200 0.004 0.000 0.769 7 S HN 0.186 nan 8.310 nan 0.000 0.533 8 Q N 0.515 120.318 119.800 0.005 0.000 2.311 8 Q HA 0.121 4.461 4.340 0.000 0.000 0.203 8 Q C 2.206 178.210 176.000 0.006 0.000 0.954 8 Q CA 0.832 56.639 55.803 0.007 0.000 0.885 8 Q CB -0.862 27.880 28.738 0.006 0.000 0.963 8 Q HN 0.562 nan 8.270 nan 0.000 0.471 9 G N 1.246 110.049 108.800 0.005 0.000 2.471 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 1.363 176.266 174.900 0.004 0.000 1.125 9 G CA 0.247 45.350 45.100 0.004 0.000 0.775 9 G HN 0.276 nan 8.290 nan 0.000 0.548 10 K N 0.205 120.608 120.400 0.005 0.000 2.487 10 K HA 0.062 4.382 4.320 0.000 0.000 0.192 10 K C 0.341 176.943 176.600 0.005 0.000 1.027 10 K CA 0.159 56.448 56.287 0.004 0.000 1.054 10 K CB 0.195 32.697 32.500 0.004 0.000 0.824 10 K HN 0.186 nan 8.250 nan 0.000 0.510 11 K N 2.791 123.194 120.400 0.006 0.000 2.171 11 K HA 0.038 4.358 4.320 0.000 0.000 0.274 11 K C 0.111 176.714 176.600 0.005 0.000 1.110 11 K CA -0.093 56.198 56.287 0.007 0.000 0.952 11 K CB 0.129 32.635 32.500 0.010 0.000 1.309 11 K HN 0.146 nan 8.250 nan 0.000 0.414 12 N N 0.421 119.122 118.700 0.002 0.000 2.307 12 N HA -0.004 4.736 4.740 0.000 0.000 0.248 12 N C -0.718 174.788 175.510 -0.005 0.000 1.322 12 N CA -0.448 52.602 53.050 -0.000 0.000 0.861 12 N CB 0.584 39.072 38.487 0.001 0.000 1.303 12 N HN 0.015 nan 8.380 nan 0.000 0.498 13 T N 0.567 115.116 114.554 -0.009 0.000 2.882 13 T HA 0.340 4.690 4.350 0.000 0.000 0.287 13 T C -0.211 174.468 174.700 -0.036 0.000 0.992 13 T CA 0.218 62.306 62.100 -0.021 0.000 1.076 13 T CB 1.412 70.268 68.868 -0.021 0.000 0.961 13 T HN 0.026 nan 8.240 nan 0.000 0.490 14 T N 2.571 117.094 114.554 -0.051 0.000 2.749 14 T HA 0.429 4.779 4.350 0.000 0.000 0.287 14 T C 1.245 175.851 174.700 -0.158 0.000 0.970 14 T CA -0.584 61.474 62.100 -0.070 0.000 0.980 14 T CB 0.924 69.765 68.868 -0.044 0.000 0.924 14 T HN 0.862 nan 8.240 nan 0.000 0.456 15 T N -0.143 114.263 114.554 -0.246 0.000 3.478 15 T HA 0.175 4.525 4.350 0.000 0.000 0.223 15 T C 0.498 174.817 174.700 -0.634 0.000 0.958 15 T CA -0.228 61.502 62.100 -0.616 0.000 1.324 15 T CB -0.190 68.184 68.868 -0.823 0.000 1.262 15 T HN 0.533 nan 8.240 nan 0.000 0.379 16 H N 3.385 122.300 119.070 -0.259 0.000 2.848 16 H HA 0.496 5.052 4.556 0.000 0.000 0.317 16 H C 0.365 175.687 175.328 -0.010 0.000 1.046 16 H CA 0.723 56.714 56.048 -0.094 0.000 1.470 16 H CB 0.554 30.307 29.762 -0.015 0.000 1.483 16 H HN 0.707 nan 8.280 nan 0.000 0.548 17 T N -0.160 114.490 114.554 0.160 0.000 2.887 17 T HA 0.305 4.655 4.350 0.000 0.000 0.292 17 T C 0.023 174.840 174.700 0.194 0.000 1.087 17 T CA -1.331 60.862 62.100 0.156 0.000 1.009 17 T CB 2.234 71.191 68.868 0.147 0.000 1.203 17 T HN 0.394 nan 8.240 nan 0.000 0.518 18 K N 0.344 120.818 120.400 0.123 0.000 2.472 18 K HA 0.202 4.522 4.320 0.000 0.000 0.280 18 K C -0.025 176.622 176.600 0.079 0.000 1.028 18 K CA -0.462 55.877 56.287 0.086 0.000 1.045 18 K CB -0.169 32.355 32.500 0.039 0.000 0.902 18 K HN 0.737 nan 8.250 nan 0.000 0.478 19 C N 5.633 124.974 119.300 0.069 0.000 2.514 19 C HA 0.223 4.683 4.460 0.000 0.000 0.392 19 C C 1.908 176.801 174.990 -0.162 0.000 1.294 19 C CA -0.569 58.442 59.018 -0.011 0.000 1.957 19 C CB 0.136 27.933 27.740 0.095 0.000 2.541 19 C HN 1.094 nan 8.230 nan 0.000 0.569 20 R N 2.777 123.097 120.500 -0.300 0.000 2.105 20 R HA -0.117 4.223 4.340 0.000 0.000 0.239 20 R C 2.423 178.460 176.300 -0.439 0.000 1.135 20 R CA 1.763 57.667 56.100 -0.327 0.000 0.967 20 R CB -0.247 29.863 30.300 -0.317 0.000 0.861 20 R HN 0.848 nan 8.270 nan 0.000 0.442 21 R N -0.009 120.076 120.500 -0.691 0.000 2.062 21 R HA -0.093 4.247 4.340 0.000 0.000 0.226 21 R C 2.301 178.428 176.300 -0.288 0.000 1.125 21 R CA 1.739 57.466 56.100 -0.622 0.000 0.966 21 R CB -0.129 29.614 30.300 -0.929 0.000 0.861 21 R HN 0.496 nan 8.270 nan 0.000 0.433 22 C N -2.496 116.693 119.300 -0.184 0.000 3.065 22 C HA 0.522 4.982 4.460 0.000 0.000 0.285 22 C C 1.504 176.458 174.990 -0.060 0.000 1.257 22 C CA 0.152 59.117 59.018 -0.090 0.000 1.691 22 C CB 0.252 27.972 27.740 -0.034 0.000 2.089 22 C HN 0.678 nan 8.230 nan 0.000 0.630 23 G N 0.688 109.451 108.800 -0.062 0.000 2.199 23 G HA2 -0.169 3.791 3.960 0.000 0.000 0.254 23 G HA3 -0.169 3.791 3.960 0.000 0.000 0.254 23 G C -0.241 174.659 174.900 -0.001 0.000 0.982 23 G CA 0.464 45.543 45.100 -0.035 0.000 0.632 23 G HN 0.615 nan 8.290 nan 0.000 0.529 24 E N 0.303 120.515 120.200 0.019 0.000 2.313 24 E HA 0.295 4.645 4.350 0.000 0.000 0.272 24 E C 0.469 177.113 176.600 0.074 0.000 1.038 24 E CA -0.602 55.822 56.400 0.041 0.000 0.863 24 E CB 1.069 30.798 29.700 0.048 0.000 1.060 24 E HN 0.344 nan 8.360 nan 0.000 0.402 25 K N 1.478 121.920 120.400 0.070 0.000 2.737 25 K HA 0.113 4.433 4.320 0.000 0.000 0.251 25 K C -0.325 176.357 176.600 0.136 0.000 1.280 25 K CA 0.152 56.498 56.287 0.100 0.000 1.219 25 K CB -0.285 32.258 32.500 0.071 0.000 1.587 25 K HN 0.188 nan 8.250 nan 0.000 0.279 26 S N 1.021 116.837 115.700 0.193 0.000 2.847 26 S HA 0.014 4.484 4.470 0.000 0.000 0.254 26 S C -0.766 174.085 174.600 0.418 0.000 1.039 26 S CA -0.496 57.853 58.200 0.247 0.000 1.113 26 S CB 0.000 63.287 63.200 0.146 0.000 1.092 26 S HN 0.492 nan 8.310 nan 0.000 0.620 27 Y N 3.568 124.007 120.300 0.231 0.000 2.539 27 Y HA 0.322 4.872 4.550 0.000 0.000 0.352 27 Y C 0.327 176.324 175.900 0.161 0.000 1.004 27 Y CA -1.079 57.150 58.100 0.215 0.000 1.278 27 Y CB -0.265 38.305 38.460 0.183 0.000 1.136 27 Y HN 0.240 nan 8.280 nan 0.000 0.528 28 H N 4.283 123.182 119.070 -0.286 0.000 3.160 28 H HA 0.041 4.597 4.556 0.000 0.000 0.257 28 H C 1.438 176.472 175.328 -0.490 0.000 1.140 28 H CA 0.688 56.475 56.048 -0.435 0.000 1.492 28 H CB 0.755 30.276 29.762 -0.401 0.000 1.529 28 H HN 0.856 nan 8.280 nan 0.000 0.490 29 T N 3.600 117.963 114.554 -0.318 0.000 3.077 29 T HA -0.087 4.263 4.350 0.000 0.000 0.269 29 T C 1.639 176.293 174.700 -0.077 0.000 1.146 29 T CA 1.138 63.146 62.100 -0.153 0.000 1.091 29 T CB -0.099 68.747 68.868 -0.036 0.000 0.892 29 T HN 0.537 nan 8.240 nan 0.000 0.533 30 K N 0.395 120.815 120.400 0.032 0.000 2.244 30 K HA 0.172 4.492 4.320 0.000 0.000 0.200 30 K C 2.059 178.685 176.600 0.043 0.000 1.052 30 K CA 0.636 56.978 56.287 0.092 0.000 0.980 30 K CB 0.091 32.697 32.500 0.177 0.000 0.838 30 K HN 0.340 nan 8.250 nan 0.000 0.481 31 K N 0.692 121.116 120.400 0.040 0.000 2.323 31 K HA 0.073 4.393 4.320 0.000 0.000 0.197 31 K C -0.118 176.375 176.600 -0.180 0.000 1.043 31 K CA -0.031 56.164 56.287 -0.154 0.000 0.997 31 K CB 0.348 32.652 32.500 -0.327 0.000 0.807 31 K HN -0.163 nan 8.250 nan 0.000 0.497 32 K N 0.497 120.716 120.400 -0.300 0.000 3.125 32 K HA -0.129 4.191 4.320 0.000 0.000 0.268 32 K C -1.112 175.250 176.600 -0.397 0.000 1.078 32 K CA 0.415 56.422 56.287 -0.467 0.000 0.775 32 K CB -2.319 30.119 32.500 -0.102 0.000 1.253 32 K HN 0.053 nan 8.250 nan 0.000 0.486 33 V N 0.224 119.886 119.914 -0.421 0.000 2.623 33 V HA 0.206 4.326 4.120 0.000 0.000 0.304 33 V C 0.133 176.241 176.094 0.024 0.000 1.054 33 V CA -1.185 61.052 62.300 -0.106 0.000 0.882 33 V CB 2.349 34.137 31.823 -0.058 0.000 1.002 33 V HN 0.451 nan 8.190 nan 0.000 0.424 34 C N 4.372 123.843 119.300 0.285 0.000 2.482 34 C HA 0.349 4.809 4.460 0.000 0.000 0.378 34 C C 1.994 177.133 174.990 0.249 0.000 1.284 34 C CA 0.344 59.578 59.018 0.360 0.000 1.826 34 C CB 0.214 28.232 27.740 0.463 0.000 2.473 34 C HN 1.107 nan 8.230 nan 0.000 0.562 35 S N 3.347 119.193 115.700 0.244 0.000 2.489 35 S HA -0.092 4.378 4.470 0.000 0.000 0.228 35 S C 1.691 176.390 174.600 0.165 0.000 0.995 35 S CA 1.352 59.668 58.200 0.193 0.000 0.934 35 S CB -0.122 63.186 63.200 0.180 0.000 0.771 35 S HN 0.844 nan 8.310 nan 0.000 0.522 36 S N 0.616 116.412 115.700 0.159 0.000 2.398 36 S HA 0.001 4.471 4.470 0.000 0.000 0.220 36 S C 1.931 176.599 174.600 0.114 0.000 1.046 36 S CA 0.731 59.005 58.200 0.123 0.000 0.953 36 S CB -0.467 62.791 63.200 0.096 0.000 0.856 36 S HN 0.880 nan 8.310 nan 0.000 0.506 37 C N 0.117 119.495 119.300 0.130 0.000 3.038 37 C HA 0.703 5.163 4.460 0.000 0.000 0.279 37 C C 1.817 176.887 174.990 0.133 0.000 1.276 37 C CA 0.298 59.377 59.018 0.101 0.000 1.697 37 C CB -0.480 27.305 27.740 0.074 0.000 2.032 37 C HN 0.833 nan 8.230 nan 0.000 0.636 38 G N 0.467 109.376 108.800 0.182 0.000 2.179 38 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 38 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 38 G C -0.129 174.913 174.900 0.238 0.000 0.977 38 G CA 0.239 45.447 45.100 0.179 0.000 0.641 38 G HN 0.780 nan 8.290 nan 0.000 0.533 39 F N 1.758 121.781 119.950 0.122 0.000 2.623 39 F HA 0.382 4.909 4.527 0.000 0.000 0.383 39 F C 1.595 177.515 175.800 0.200 0.000 1.077 39 F CA 1.556 59.637 58.000 0.135 0.000 1.268 39 F CB 0.514 39.587 39.000 0.122 0.000 1.053 39 F HN 1.201 nan 8.300 nan 0.000 0.571 40 G N 4.403 113.009 108.800 -0.323 0.000 2.234 40 G HA2 -0.343 3.617 3.960 0.000 0.000 0.235 40 G HA3 -0.343 3.617 3.960 0.000 0.000 0.235 40 G C 1.133 175.975 174.900 -0.097 0.000 0.997 40 G CA 0.484 45.410 45.100 -0.290 0.000 0.623 40 G HN 0.754 nan 8.290 nan 0.000 0.514 41 K N 0.330 120.723 120.400 -0.011 0.000 2.325 41 K HA 0.385 4.705 4.320 0.000 0.000 0.203 41 K C 0.972 177.587 176.600 0.024 0.000 1.128 41 K CA 1.280 57.576 56.287 0.014 0.000 0.931 41 K CB 0.386 32.916 32.500 0.050 0.000 1.125 41 K HN 0.814 nan 8.250 nan 0.000 0.487 42 S N -1.311 114.420 115.700 0.051 0.000 2.546 42 S HA 0.571 5.041 4.470 0.000 0.000 0.274 42 S C 0.445 175.087 174.600 0.070 0.000 1.121 42 S CA -0.458 57.771 58.200 0.048 0.000 0.887 42 S CB 1.844 65.068 63.200 0.040 0.000 1.094 42 S HN 0.186 nan 8.310 nan 0.000 0.474 43 A N 2.398 125.250 122.820 0.053 0.000 1.898 43 A HA 0.119 4.439 4.320 0.000 0.000 0.216 43 A C 1.051 178.667 177.584 0.052 0.000 1.181 43 A CA 0.913 52.988 52.037 0.065 0.000 0.620 43 A CB -0.620 18.405 19.000 0.042 0.000 0.819 43 A HN 0.813 nan 8.150 nan 0.000 0.442 44 K N 0.358 120.774 120.400 0.026 0.000 2.319 44 K HA 0.199 4.519 4.320 0.000 0.000 0.265 44 K C -0.161 176.441 176.600 0.002 0.000 1.000 44 K CA -0.456 55.832 56.287 0.001 0.000 0.943 44 K CB 0.355 32.842 32.500 -0.021 0.000 0.950 44 K HN 0.156 nan 8.250 nan 0.000 0.485 45 R N 2.267 122.754 120.500 -0.023 0.000 2.438 45 R HA 0.074 4.414 4.340 0.000 0.000 0.287 45 R C 0.164 176.415 176.300 -0.082 0.000 1.077 45 R CA -0.204 55.878 56.100 -0.030 0.000 1.034 45 R CB 0.628 30.903 30.300 -0.042 0.000 0.993 45 R HN 0.577 nan 8.270 nan 0.000 0.459 46 R N 2.028 122.492 120.500 -0.060 0.000 2.484 46 R HA -0.043 4.297 4.340 0.000 0.000 0.293 46 R C -0.829 175.314 176.300 -0.263 0.000 1.023 46 R CA 0.724 56.744 56.100 -0.133 0.000 1.037 46 R CB 0.250 30.560 30.300 0.018 0.000 0.951 46 R HN 0.426 nan 8.270 nan 0.000 0.418 47 D N 2.517 122.565 120.400 -0.586 0.000 2.655 47 D HA 0.372 5.012 4.640 0.000 0.000 0.229 47 D C -1.773 173.850 176.300 -1.129 0.000 1.229 47 D CA -0.278 53.363 54.000 -0.600 0.000 0.807 47 D CB 1.078 41.655 40.800 -0.371 0.000 1.514 47 D HN 0.410 nan 8.370 nan 0.000 0.444 48 Y N 0.435 120.457 120.300 -0.463 0.000 2.519 48 Y HA 0.182 4.732 4.550 0.000 0.000 0.336 48 Y C 0.991 176.534 175.900 -0.596 0.000 1.089 48 Y CA -0.756 56.931 58.100 -0.689 0.000 1.025 48 Y CB 1.916 39.445 38.460 -1.552 0.000 1.318 48 Y HN 0.144 nan 8.280 nan 0.000 0.452 49 E N 1.994 122.072 120.200 -0.204 0.000 2.268 49 E HA -0.124 4.226 4.350 0.000 0.000 0.195 49 E C 1.480 178.085 176.600 0.007 0.000 0.995 49 E CA 1.000 57.356 56.400 -0.073 0.000 0.836 49 E CB -0.019 29.694 29.700 0.021 0.000 0.763 49 E HN 0.832 nan 8.360 nan 0.000 0.491 50 W N 0.507 121.871 121.300 0.107 0.000 3.077 50 W HA 0.074 4.734 4.660 0.000 0.000 0.245 50 W C 0.719 177.273 176.519 0.059 0.000 1.316 50 W CA -0.104 57.279 57.345 0.062 0.000 1.537 50 W CB -0.505 28.973 29.460 0.030 0.000 1.131 50 W HN 0.041 nan 8.180 nan 0.000 0.695 51 Q N 1.694 121.487 119.800 -0.010 0.000 2.482 51 Q HA -0.019 4.321 4.340 0.000 0.000 0.209 51 Q C 0.826 176.866 176.000 0.067 0.000 0.961 51 Q CA 0.843 56.661 55.803 0.025 0.000 0.945 51 Q CB 0.172 28.813 28.738 -0.160 0.000 1.012 51 Q HN 0.238 nan 8.270 nan 0.000 0.515 52 S N -1.350 114.396 115.700 0.076 0.000 2.638 52 S HA 0.438 4.908 4.470 0.000 0.000 0.274 52 S C -0.827 173.819 174.600 0.078 0.000 1.157 52 S CA -1.211 57.025 58.200 0.060 0.000 0.826 52 S CB 1.777 64.991 63.200 0.024 0.000 1.139 52 S HN -0.192 nan 8.310 nan 0.000 0.474 53 K N 0.812 121.247 120.400 0.058 0.000 2.414 53 K HA 0.358 4.678 4.320 0.000 0.000 0.272 53 K C 1.650 178.281 176.600 0.052 0.000 0.993 53 K CA 0.478 56.798 56.287 0.056 0.000 0.964 53 K CB 0.565 33.088 32.500 0.040 0.000 0.925 53 K HN 0.813 nan 8.250 nan 0.000 0.487 54 A N 2.975 125.828 122.820 0.056 0.000 1.884 54 A HA -0.170 4.150 4.320 0.000 0.000 0.219 54 A C 1.697 179.302 177.584 0.035 0.000 1.197 54 A CA 2.314 54.382 52.037 0.051 0.000 0.637 54 A CB -0.790 18.239 19.000 0.049 0.000 0.827 54 A HN 0.762 nan 8.150 nan 0.000 0.450 55 G N -1.102 107.715 108.800 0.028 0.000 3.379 55 G HA2 0.403 4.363 3.960 0.000 0.000 0.253 55 G HA3 0.403 4.363 3.960 0.000 0.000 0.253 55 G C 0.143 175.053 174.900 0.017 0.000 1.262 55 G CA 0.596 45.709 45.100 0.021 0.000 0.959 55 G HN 0.661 nan 8.290 nan 0.000 0.524 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