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 3ccm_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 62.101 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 0.865 109.666 108.800 0.001 0.000 2.544 2 G HA2 0.497 4.457 3.960 0.000 0.000 0.242 2 G HA3 0.497 4.457 3.960 0.000 0.000 0.242 2 G C 1.084 175.985 174.900 0.002 0.000 1.247 2 G CA -0.140 44.961 45.100 0.001 0.000 0.840 2 G HN 0.986 nan 8.290 nan 0.000 0.578 3 A N 1.236 124.057 122.820 0.002 0.000 2.119 3 A HA 0.299 4.619 4.320 0.000 0.000 0.216 3 A C 1.919 179.505 177.584 0.003 0.000 1.152 3 A CA 1.588 53.627 52.037 0.002 0.000 0.708 3 A CB -0.482 18.519 19.000 0.002 0.000 0.805 3 A HN 0.928 nan 8.150 nan 0.000 0.460 4 G N -0.998 107.803 108.800 0.003 0.000 3.152 4 G HA2 0.201 4.161 3.960 0.000 0.000 0.157 4 G HA3 0.201 4.161 3.960 0.000 0.000 0.157 4 G C 1.232 176.134 174.900 0.003 0.000 1.786 4 G CA 0.924 46.026 45.100 0.003 0.000 1.055 4 G HN 0.219 nan 8.290 nan 0.000 0.528 5 T N 2.694 117.250 114.554 0.003 0.000 2.620 5 T HA -0.140 4.210 4.350 0.000 0.000 0.267 5 T C 0.131 174.833 174.700 0.003 0.000 1.044 5 T CA 2.167 64.269 62.100 0.003 0.000 1.161 5 T CB -1.182 67.688 68.868 0.003 0.000 0.862 5 T HN 0.367 nan 8.240 nan 0.000 0.438 6 P HA 0.005 nan 4.420 nan 0.000 0.216 6 P C 1.405 178.707 177.300 0.003 0.000 1.150 6 P CA 1.123 64.224 63.100 0.003 0.000 0.837 6 P CB -0.133 31.569 31.700 0.002 0.000 0.786 7 S N -0.470 115.232 115.700 0.004 0.000 2.522 7 S HA -0.023 4.447 4.470 0.000 0.000 0.227 7 S C 1.770 176.374 174.600 0.006 0.000 0.986 7 S CA 0.530 58.733 58.200 0.005 0.000 0.929 7 S CB -0.405 62.798 63.200 0.005 0.000 0.769 7 S HN 0.192 nan 8.310 nan 0.000 0.529 8 Q N 0.544 120.347 119.800 0.006 0.000 2.378 8 Q HA 0.125 4.465 4.340 0.000 0.000 0.205 8 Q C 2.159 178.162 176.000 0.006 0.000 0.954 8 Q CA 0.789 56.596 55.803 0.007 0.000 0.901 8 Q CB -0.840 27.902 28.738 0.006 0.000 0.981 8 Q HN 0.565 nan 8.270 nan 0.000 0.483 9 G N 1.175 109.978 108.800 0.005 0.000 2.471 9 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 9 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 9 G C 1.337 176.240 174.900 0.005 0.000 1.125 9 G CA 0.180 45.282 45.100 0.005 0.000 0.775 9 G HN 0.273 nan 8.290 nan 0.000 0.548 10 K N 0.241 120.644 120.400 0.005 0.000 2.487 10 K HA 0.077 4.397 4.320 0.000 0.000 0.192 10 K C 0.312 176.916 176.600 0.005 0.000 1.027 10 K CA 0.121 56.411 56.287 0.005 0.000 1.054 10 K CB 0.235 32.738 32.500 0.005 0.000 0.824 10 K HN 0.173 nan 8.250 nan 0.000 0.510 11 K N 2.735 123.139 120.400 0.006 0.000 2.150 11 K HA 0.043 4.363 4.320 0.000 0.000 0.261 11 K C 0.069 176.672 176.600 0.005 0.000 1.127 11 K CA -0.114 56.178 56.287 0.007 0.000 0.989 11 K CB 0.086 32.592 32.500 0.010 0.000 1.475 11 K HN 0.139 nan 8.250 nan 0.000 0.391 12 N N 0.177 118.878 118.700 0.003 0.000 2.305 12 N HA -0.004 4.736 4.740 0.000 0.000 0.248 12 N C -0.776 174.732 175.510 -0.003 0.000 1.290 12 N CA -0.465 52.585 53.050 0.001 0.000 0.873 12 N CB 0.642 39.130 38.487 0.002 0.000 1.261 12 N HN -0.030 nan 8.380 nan 0.000 0.504 13 T N 0.699 115.249 114.554 -0.007 0.000 2.806 13 T HA 0.311 4.661 4.350 0.000 0.000 0.290 13 T C -0.218 174.463 174.700 -0.033 0.000 0.966 13 T CA 0.114 62.204 62.100 -0.017 0.000 1.060 13 T CB 1.256 70.114 68.868 -0.016 0.000 0.927 13 T HN 0.047 nan 8.240 nan 0.000 0.485 14 T N 3.023 117.552 114.554 -0.042 0.000 2.771 14 T HA 0.399 4.749 4.350 0.000 0.000 0.291 14 T C 1.341 175.957 174.700 -0.140 0.000 0.954 14 T CA -0.481 61.583 62.100 -0.060 0.000 1.045 14 T CB 0.891 69.740 68.868 -0.033 0.000 0.917 14 T HN 0.867 nan 8.240 nan 0.000 0.484 15 T N -0.277 114.137 114.554 -0.233 0.000 3.393 15 T HA 0.151 4.501 4.350 0.000 0.000 0.231 15 T C 0.427 174.751 174.700 -0.628 0.000 0.983 15 T CA -0.269 61.475 62.100 -0.593 0.000 1.272 15 T CB -0.123 68.262 68.868 -0.805 0.000 1.214 15 T HN 0.540 nan 8.240 nan 0.000 0.368 16 H N 3.474 122.386 119.070 -0.263 0.000 2.819 16 H HA 0.508 5.064 4.556 0.000 0.000 0.303 16 H C 0.309 175.633 175.328 -0.007 0.000 1.058 16 H CA 0.625 56.612 56.048 -0.101 0.000 1.471 16 H CB 0.624 30.367 29.762 -0.031 0.000 1.480 16 H HN 0.691 nan 8.280 nan 0.000 0.517 17 T N -0.096 114.560 114.554 0.170 0.000 2.907 17 T HA 0.317 4.667 4.350 0.000 0.000 0.290 17 T C 0.105 174.921 174.700 0.193 0.000 1.066 17 T CA -1.336 60.862 62.100 0.163 0.000 1.012 17 T CB 2.209 71.176 68.868 0.164 0.000 1.184 17 T HN 0.376 nan 8.240 nan 0.000 0.522 18 K N 0.285 120.756 120.400 0.119 0.000 2.447 18 K HA 0.235 4.555 4.320 0.000 0.000 0.281 18 K C -0.075 176.567 176.600 0.071 0.000 1.031 18 K CA -0.534 55.801 56.287 0.082 0.000 1.019 18 K CB -0.153 32.368 32.500 0.036 0.000 0.918 18 K HN 0.749 nan 8.250 nan 0.000 0.476 19 C N 5.788 125.133 119.300 0.074 0.000 2.514 19 C HA 0.223 4.683 4.460 0.000 0.000 0.392 19 C C 1.868 176.778 174.990 -0.133 0.000 1.294 19 C CA -0.544 58.483 59.018 0.015 0.000 1.957 19 C CB 0.018 27.834 27.740 0.126 0.000 2.541 19 C HN 1.109 nan 8.230 nan 0.000 0.569 20 R N 2.760 123.105 120.500 -0.259 0.000 2.127 20 R HA -0.102 4.238 4.340 0.000 0.000 0.238 20 R C 2.392 178.439 176.300 -0.421 0.000 1.134 20 R CA 1.621 57.540 56.100 -0.301 0.000 0.975 20 R CB -0.222 29.907 30.300 -0.284 0.000 0.865 20 R HN 0.839 nan 8.270 nan 0.000 0.447 21 R N -0.086 120.028 120.500 -0.643 0.000 2.090 21 R HA -0.069 4.271 4.340 0.000 0.000 0.219 21 R C 2.277 178.410 176.300 -0.278 0.000 1.100 21 R CA 1.565 57.302 56.100 -0.605 0.000 0.991 21 R CB -0.059 29.666 30.300 -0.958 0.000 0.893 21 R HN 0.468 nan 8.270 nan 0.000 0.443 22 C N -2.668 116.528 119.300 -0.172 0.000 2.935 22 C HA 0.523 4.983 4.460 0.000 0.000 0.308 22 C C 1.537 176.494 174.990 -0.055 0.000 1.263 22 C CA 0.282 59.250 59.018 -0.083 0.000 1.738 22 C CB 0.378 28.102 27.740 -0.028 0.000 2.237 22 C HN 0.644 nan 8.230 nan 0.000 0.600 23 G N 0.661 109.429 108.800 -0.053 0.000 2.195 23 G HA2 -0.153 3.807 3.960 0.000 0.000 0.246 23 G HA3 -0.153 3.807 3.960 0.000 0.000 0.246 23 G C -0.259 174.642 174.900 0.001 0.000 0.984 23 G CA 0.388 45.470 45.100 -0.031 0.000 0.633 23 G HN 0.613 nan 8.290 nan 0.000 0.525 24 E N 0.294 120.507 120.200 0.021 0.000 2.319 24 E HA 0.297 4.647 4.350 0.000 0.000 0.268 24 E C 0.440 177.083 176.600 0.072 0.000 1.050 24 E CA -0.605 55.820 56.400 0.041 0.000 0.878 24 E CB 1.062 30.790 29.700 0.045 0.000 1.066 24 E HN 0.333 nan 8.360 nan 0.000 0.406 25 K N 1.405 121.845 120.400 0.067 0.000 2.737 25 K HA 0.117 4.437 4.320 0.000 0.000 0.251 25 K C -0.271 176.405 176.600 0.126 0.000 1.280 25 K CA 0.139 56.483 56.287 0.095 0.000 1.219 25 K CB -0.257 32.283 32.500 0.067 0.000 1.587 25 K HN 0.184 nan 8.250 nan 0.000 0.279 26 S N 0.765 116.575 115.700 0.183 0.000 2.733 26 S HA 0.011 4.481 4.470 0.000 0.000 0.247 26 S C -0.649 174.200 174.600 0.414 0.000 1.043 26 S CA -0.489 57.851 58.200 0.234 0.000 1.066 26 S CB 0.010 63.290 63.200 0.134 0.000 1.045 26 S HN 0.502 nan 8.310 nan 0.000 0.586 27 Y N 3.748 124.187 120.300 0.232 0.000 2.584 27 Y HA 0.263 4.813 4.550 0.000 0.000 0.351 27 Y C 0.377 176.377 175.900 0.167 0.000 1.030 27 Y CA -0.865 57.365 58.100 0.215 0.000 1.332 27 Y CB -0.329 38.241 38.460 0.184 0.000 1.148 27 Y HN 0.241 nan 8.280 nan 0.000 0.528 28 H N 4.385 123.292 119.070 -0.271 0.000 3.160 28 H HA 0.040 4.596 4.556 0.000 0.000 0.257 28 H C 1.426 176.468 175.328 -0.477 0.000 1.140 28 H CA 0.581 56.378 56.048 -0.419 0.000 1.492 28 H CB 0.867 30.387 29.762 -0.403 0.000 1.529 28 H HN 0.862 nan 8.280 nan 0.000 0.490 29 T N 3.707 118.114 114.554 -0.244 0.000 3.025 29 T HA -0.092 4.258 4.350 0.000 0.000 0.270 29 T C 1.695 176.387 174.700 -0.014 0.000 1.126 29 T CA 1.174 63.226 62.100 -0.080 0.000 1.105 29 T CB -0.048 68.833 68.868 0.021 0.000 0.884 29 T HN 0.553 nan 8.240 nan 0.000 0.522 30 K N 0.602 121.077 120.400 0.125 0.000 2.099 30 K HA 0.135 4.455 4.320 0.000 0.000 0.203 30 K C 2.179 178.791 176.600 0.021 0.000 1.047 30 K CA 0.758 57.117 56.287 0.121 0.000 0.963 30 K CB -0.026 32.597 32.500 0.206 0.000 0.759 30 K HN 0.344 nan 8.250 nan 0.000 0.451 31 K N 0.817 121.194 120.400 -0.038 0.000 2.305 31 K HA 0.046 4.366 4.320 0.000 0.000 0.199 31 K C -0.033 176.445 176.600 -0.202 0.000 1.047 31 K CA 0.072 56.230 56.287 -0.216 0.000 0.976 31 K CB 0.244 32.501 32.500 -0.407 0.000 0.765 31 K HN -0.116 nan 8.250 nan 0.000 0.474 32 K N 0.321 120.542 120.400 -0.298 0.000 3.117 32 K HA -0.127 4.193 4.320 0.000 0.000 0.269 32 K C -1.055 175.275 176.600 -0.450 0.000 1.098 32 K CA 0.395 56.405 56.287 -0.461 0.000 0.785 32 K CB -2.319 30.114 32.500 -0.112 0.000 1.242 32 K HN 0.057 nan 8.250 nan 0.000 0.491 33 V N 0.171 119.810 119.914 -0.457 0.000 2.709 33 V HA 0.266 4.386 4.120 0.000 0.000 0.308 33 V C 0.085 176.155 176.094 -0.040 0.000 1.062 33 V CA -1.151 61.051 62.300 -0.162 0.000 0.901 33 V CB 2.466 34.237 31.823 -0.086 0.000 1.003 33 V HN 0.434 nan 8.190 nan 0.000 0.425 34 C N 4.054 123.478 119.300 0.207 0.000 2.325 34 C HA 0.386 4.846 4.460 0.000 0.000 0.347 34 C C 1.958 177.084 174.990 0.227 0.000 1.263 34 C CA 0.271 59.476 59.018 0.311 0.000 1.806 34 C CB 0.290 28.294 27.740 0.438 0.000 2.405 34 C HN 1.106 nan 8.230 nan 0.000 0.537 35 S N 3.428 119.266 115.700 0.230 0.000 2.515 35 S HA -0.090 4.380 4.470 0.000 0.000 0.231 35 S C 1.651 176.346 174.600 0.158 0.000 0.987 35 S CA 1.392 59.704 58.200 0.187 0.000 0.936 35 S CB -0.111 63.198 63.200 0.183 0.000 0.766 35 S HN 0.839 nan 8.310 nan 0.000 0.528 36 S N 0.630 116.420 115.700 0.149 0.000 2.384 36 S HA -0.006 4.464 4.470 0.000 0.000 0.217 36 S C 2.018 176.680 174.600 0.103 0.000 1.041 36 S CA 0.752 59.021 58.200 0.114 0.000 0.948 36 S CB -0.548 62.706 63.200 0.090 0.000 0.872 36 S HN 0.883 nan 8.310 nan 0.000 0.512 37 C N 0.345 119.715 119.300 0.118 0.000 2.912 37 C HA 0.673 5.133 4.460 0.000 0.000 0.274 37 C C 1.789 176.852 174.990 0.122 0.000 1.248 37 C CA 0.324 59.396 59.018 0.090 0.000 1.694 37 C CB -0.549 27.232 27.740 0.069 0.000 2.024 37 C HN 0.877 nan 8.230 nan 0.000 0.605 38 G N 0.408 109.312 108.800 0.173 0.000 2.143 38 G HA2 -0.261 3.699 3.960 0.000 0.000 0.249 38 G HA3 -0.261 3.699 3.960 0.000 0.000 0.249 38 G C -0.178 174.858 174.900 0.227 0.000 0.981 38 G CA 0.212 45.413 45.100 0.169 0.000 0.665 38 G HN 0.788 nan 8.290 nan 0.000 0.528 39 F N 1.446 121.467 119.950 0.118 0.000 2.608 39 F HA 0.407 4.934 4.527 0.000 0.000 0.380 39 F C 1.560 177.472 175.800 0.186 0.000 1.083 39 F CA 1.265 59.346 58.000 0.135 0.000 1.266 39 F CB 0.647 39.734 39.000 0.145 0.000 1.076 39 F HN 1.164 nan 8.300 nan 0.000 0.574 40 G N 4.463 113.049 108.800 -0.357 0.000 2.217 40 G HA2 -0.346 3.614 3.960 0.000 0.000 0.246 40 G HA3 -0.346 3.614 3.960 0.000 0.000 0.246 40 G C 1.144 175.976 174.900 -0.113 0.000 0.990 40 G CA 0.511 45.420 45.100 -0.319 0.000 0.627 40 G HN 0.759 nan 8.290 nan 0.000 0.522 41 K N 0.322 120.708 120.400 -0.024 0.000 2.325 41 K HA 0.371 4.691 4.320 0.000 0.000 0.203 41 K C 0.951 177.563 176.600 0.019 0.000 1.128 41 K CA 1.287 57.577 56.287 0.004 0.000 0.931 41 K CB 0.390 32.913 32.500 0.038 0.000 1.125 41 K HN 0.794 nan 8.250 nan 0.000 0.487 42 S N -1.326 114.402 115.700 0.047 0.000 2.549 42 S HA 0.571 5.041 4.470 0.000 0.000 0.280 42 S C 0.424 175.067 174.600 0.071 0.000 1.109 42 S CA -0.488 57.740 58.200 0.047 0.000 0.905 42 S CB 1.820 65.043 63.200 0.038 0.000 1.081 42 S HN 0.174 nan 8.310 nan 0.000 0.477 43 A N 1.965 124.818 122.820 0.055 0.000 1.930 43 A HA 0.127 4.448 4.320 0.000 0.000 0.217 43 A C 0.989 178.604 177.584 0.053 0.000 1.175 43 A CA 0.905 52.981 52.037 0.065 0.000 0.627 43 A CB -0.534 18.491 19.000 0.042 0.000 0.815 43 A HN 0.797 nan 8.150 nan 0.000 0.443 44 K N 0.198 120.614 120.400 0.027 0.000 2.168 44 K HA 0.292 4.612 4.320 0.000 0.000 0.258 44 K C -0.198 176.403 176.600 0.000 0.000 1.010 44 K CA -0.636 55.651 56.287 0.001 0.000 0.929 44 K CB 0.427 32.914 32.500 -0.022 0.000 0.998 44 K HN 0.132 nan 8.250 nan 0.000 0.479 45 R N 2.192 122.676 120.500 -0.027 0.000 2.340 45 R HA 0.095 4.435 4.340 0.000 0.000 0.300 45 R C 0.145 176.389 176.300 -0.094 0.000 1.069 45 R CA -0.264 55.815 56.100 -0.036 0.000 0.984 45 R CB 0.679 30.951 30.300 -0.047 0.000 1.003 45 R HN 0.584 nan 8.270 nan 0.000 0.459 46 R N 1.898 122.353 120.500 -0.075 0.000 2.522 46 R HA -0.048 4.292 4.340 0.000 0.000 0.284 46 R C -0.814 175.314 176.300 -0.287 0.000 1.032 46 R CA 0.713 56.715 56.100 -0.163 0.000 1.049 46 R CB 0.280 30.574 30.300 -0.011 0.000 0.956 46 R HN 0.571 nan 8.270 nan 0.000 0.422 47 D N 2.502 122.531 120.400 -0.618 0.000 2.706 47 D HA 0.324 4.964 4.640 0.000 0.000 0.225 47 D C -1.982 173.682 176.300 -1.060 0.000 1.241 47 D CA -0.294 53.357 54.000 -0.580 0.000 0.784 47 D CB 0.825 41.410 40.800 -0.358 0.000 1.521 47 D HN 0.432 nan 8.370 nan 0.000 0.461 48 Y N 0.813 120.828 120.300 -0.475 0.000 2.519 48 Y HA 0.237 4.787 4.550 0.000 0.000 0.336 48 Y C 0.864 176.405 175.900 -0.598 0.000 1.089 48 Y CA -0.810 56.865 58.100 -0.708 0.000 1.025 48 Y CB 2.203 39.708 38.460 -1.592 0.000 1.318 48 Y HN 0.232 nan 8.280 nan 0.000 0.452 49 E N 2.098 122.178 120.200 -0.201 0.000 2.268 49 E HA -0.140 4.210 4.350 0.000 0.000 0.195 49 E C 1.605 178.215 176.600 0.018 0.000 0.995 49 E CA 1.101 57.459 56.400 -0.069 0.000 0.836 49 E CB -0.041 29.670 29.700 0.019 0.000 0.763 49 E HN 0.843 nan 8.360 nan 0.000 0.491 50 W N 0.590 121.954 121.300 0.106 0.000 2.961 50 W HA 0.033 4.693 4.660 0.000 0.000 0.240 50 W C 0.801 177.357 176.519 0.061 0.000 1.305 50 W CA -0.062 57.320 57.345 0.061 0.000 1.465 50 W CB -0.496 28.981 29.460 0.027 0.000 1.135 50 W HN 0.043 nan 8.180 nan 0.000 0.688 51 Q N 1.687 121.494 119.800 0.012 0.000 2.515 51 Q HA -0.032 4.308 4.340 0.000 0.000 0.212 51 Q C 0.771 176.820 176.000 0.081 0.000 0.970 51 Q CA 0.931 56.755 55.803 0.036 0.000 0.941 51 Q CB 0.138 28.770 28.738 -0.178 0.000 0.998 51 Q HN 0.251 nan 8.270 nan 0.000 0.518 52 S N -1.452 114.301 115.700 0.088 0.000 2.638 52 S HA 0.434 4.904 4.470 0.000 0.000 0.274 52 S C -0.857 173.794 174.600 0.084 0.000 1.157 52 S CA -1.246 56.995 58.200 0.068 0.000 0.826 52 S CB 1.724 64.942 63.200 0.029 0.000 1.139 52 S HN -0.185 nan 8.310 nan 0.000 0.474 53 K N 0.770 121.208 120.400 0.063 0.000 2.414 53 K HA 0.329 4.649 4.320 0.000 0.000 0.272 53 K C 1.652 178.285 176.600 0.054 0.000 0.993 53 K CA 0.495 56.817 56.287 0.059 0.000 0.964 53 K CB 0.486 33.011 32.500 0.042 0.000 0.925 53 K HN 0.818 nan 8.250 nan 0.000 0.487 54 A N 2.936 125.790 122.820 0.056 0.000 1.903 54 A HA -0.164 4.156 4.320 0.000 0.000 0.219 54 A C 1.713 179.318 177.584 0.036 0.000 1.191 54 A CA 2.290 54.358 52.037 0.051 0.000 0.638 54 A CB -0.743 18.286 19.000 0.048 0.000 0.823 54 A HN 0.766 nan 8.150 nan 0.000 0.451 55 G N -1.080 107.737 108.800 0.029 0.000 3.379 55 G HA2 0.402 4.362 3.960 0.000 0.000 0.253 55 G HA3 0.402 4.362 3.960 0.000 0.000 0.253 55 G C 0.142 175.052 174.900 0.017 0.000 1.262 55 G CA 0.611 45.723 45.100 0.021 0.000 0.959 55 G HN 0.671 nan 8.290 nan 0.000 0.524 56 E N 0.000 120.212 120.200 0.019 0.000 0.000 56 E HA 0.000 4.350 4.350 0.000 0.000 0.000 56 E CA 0.000 56.409 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