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 1yjn_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 0.000 174.700 174.700 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 0.985 109.785 108.800 0.000 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 1.044 175.945 174.900 0.000 0.000 1.266 2 G CA -0.039 45.061 45.100 0.000 0.000 0.844 2 G HN 0.986 nan 8.290 nan 0.000 0.571 3 A N 1.681 124.501 122.820 0.000 0.000 2.238 3 A HA 0.368 4.689 4.320 0.000 0.000 0.208 3 A C 1.803 179.388 177.584 0.001 0.000 1.177 3 A CA 1.239 53.276 52.037 0.001 0.000 0.804 3 A CB -0.342 18.658 19.000 0.000 0.000 0.823 3 A HN 0.915 nan 8.150 nan 0.000 0.482 4 G N -0.787 108.014 108.800 0.001 0.000 3.152 4 G HA2 0.208 4.168 3.960 0.000 0.000 0.157 4 G HA3 0.208 4.168 3.960 0.000 0.000 0.157 4 G C 1.223 176.124 174.900 0.001 0.000 1.786 4 G CA 0.911 46.012 45.100 0.001 0.000 1.055 4 G HN 0.226 nan 8.290 nan 0.000 0.528 5 T N 2.729 117.284 114.554 0.001 0.000 2.624 5 T HA -0.121 4.229 4.350 0.000 0.000 0.268 5 T C 0.080 174.781 174.700 0.002 0.000 1.041 5 T CA 2.095 64.196 62.100 0.002 0.000 1.159 5 T CB -1.213 67.656 68.868 0.001 0.000 0.863 5 T HN 0.376 nan 8.240 nan 0.000 0.434 6 P HA -0.031 nan 4.420 nan 0.000 0.218 6 P C 1.184 178.485 177.300 0.002 0.000 1.146 6 P CA 1.175 64.276 63.100 0.001 0.000 0.813 6 P CB -0.143 31.557 31.700 0.001 0.000 0.778 7 S N -0.813 114.888 115.700 0.002 0.000 2.593 7 S HA 0.030 4.500 4.470 0.000 0.000 0.217 7 S C 1.756 176.358 174.600 0.003 0.000 0.966 7 S CA 0.235 58.436 58.200 0.002 0.000 0.914 7 S CB -0.280 62.922 63.200 0.002 0.000 0.776 7 S HN 0.127 nan 8.310 nan 0.000 0.523 8 Q N 1.043 120.845 119.800 0.003 0.000 2.245 8 Q HA 0.121 4.461 4.340 0.000 0.000 0.201 8 Q C 2.269 178.271 176.000 0.003 0.000 0.955 8 Q CA 1.033 56.838 55.803 0.003 0.000 0.870 8 Q CB -1.054 27.686 28.738 0.003 0.000 0.945 8 Q HN 0.565 nan 8.270 nan 0.000 0.461 9 G N 1.342 110.143 108.800 0.003 0.000 2.448 9 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 9 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 9 G C 1.251 176.152 174.900 0.003 0.000 1.127 9 G CA 0.451 45.553 45.100 0.003 0.000 0.766 9 G HN 0.319 nan 8.290 nan 0.000 0.552 10 K N 0.304 120.706 120.400 0.003 0.000 2.487 10 K HA 0.073 4.393 4.320 0.000 0.000 0.192 10 K C 0.558 177.160 176.600 0.003 0.000 1.027 10 K CA 0.121 56.410 56.287 0.002 0.000 1.054 10 K CB 0.240 32.741 32.500 0.002 0.000 0.824 10 K HN 0.171 nan 8.250 nan 0.000 0.510 11 K N 2.947 123.349 120.400 0.003 0.000 2.449 11 K HA 0.015 4.335 4.320 0.000 0.000 0.237 11 K C 0.220 176.821 176.600 0.002 0.000 1.265 11 K CA -0.086 56.203 56.287 0.003 0.000 1.193 11 K CB -0.218 32.285 32.500 0.005 0.000 1.515 11 K HN 0.178 nan 8.250 nan 0.000 0.259 12 N N -0.109 118.591 118.700 0.001 0.000 2.338 12 N HA 0.006 4.746 4.740 0.000 0.000 0.251 12 N C -0.677 174.832 175.510 -0.003 0.000 1.199 12 N CA -0.391 52.659 53.050 0.000 0.000 0.879 12 N CB 0.654 39.141 38.487 0.001 0.000 1.159 12 N HN -0.119 nan 8.380 nan 0.000 0.514 13 T N 0.095 114.645 114.554 -0.006 0.000 2.902 13 T HA 0.382 4.732 4.350 0.000 0.000 0.283 13 T C -0.340 174.344 174.700 -0.026 0.000 1.009 13 T CA -0.021 62.072 62.100 -0.013 0.000 1.051 13 T CB 1.591 70.452 68.868 -0.012 0.000 0.999 13 T HN 0.034 nan 8.240 nan 0.000 0.474 14 T N 2.203 116.737 114.554 -0.033 0.000 2.771 14 T HA 0.518 4.868 4.350 0.000 0.000 0.281 14 T C 1.021 175.652 174.700 -0.115 0.000 0.982 14 T CA -0.601 61.468 62.100 -0.051 0.000 0.978 14 T CB 1.197 70.051 68.868 -0.025 0.000 0.930 14 T HN 0.859 nan 8.240 nan 0.000 0.447 15 T N -0.469 113.955 114.554 -0.217 0.000 3.429 15 T HA 0.196 4.546 4.350 0.000 0.000 0.212 15 T C 0.346 174.703 174.700 -0.571 0.000 0.980 15 T CA -0.289 61.480 62.100 -0.552 0.000 1.201 15 T CB -0.171 68.157 68.868 -0.900 0.000 1.289 15 T HN 0.533 nan 8.240 nan 0.000 0.346 16 H N 3.481 122.363 119.070 -0.314 0.000 2.767 16 H HA 0.531 5.087 4.556 0.000 0.000 0.316 16 H C 0.190 175.503 175.328 -0.025 0.000 1.059 16 H CA 0.727 56.690 56.048 -0.141 0.000 1.461 16 H CB 0.550 30.259 29.762 -0.088 0.000 1.475 16 H HN 0.706 nan 8.280 nan 0.000 0.531 17 T N -0.250 114.405 114.554 0.168 0.000 2.896 17 T HA 0.276 4.626 4.350 0.000 0.000 0.297 17 T C -0.065 174.755 174.700 0.200 0.000 1.108 17 T CA -1.375 60.822 62.100 0.161 0.000 1.004 17 T CB 2.245 71.204 68.868 0.151 0.000 1.159 17 T HN 0.292 nan 8.240 nan 0.000 0.499 18 K N 0.880 121.356 120.400 0.127 0.000 2.438 18 K HA 0.053 4.373 4.320 0.000 0.000 0.270 18 K C 0.047 176.701 176.600 0.091 0.000 1.095 18 K CA -0.087 56.254 56.287 0.090 0.000 1.174 18 K CB -0.749 31.779 32.500 0.046 0.000 0.830 18 K HN 0.791 nan 8.250 nan 0.000 0.487 19 C N 6.466 125.814 119.300 0.080 0.000 2.499 19 C HA 0.242 4.702 4.460 0.000 0.000 0.386 19 C C 1.859 176.762 174.990 -0.145 0.000 1.293 19 C CA -0.594 58.426 59.018 0.003 0.000 1.884 19 C CB -0.152 27.642 27.740 0.090 0.000 2.509 19 C HN 1.108 nan 8.230 nan 0.000 0.566 20 R N 3.270 123.601 120.500 -0.281 0.000 2.127 20 R HA -0.121 4.219 4.340 0.000 0.000 0.238 20 R C 2.326 178.369 176.300 -0.429 0.000 1.134 20 R CA 1.733 57.643 56.100 -0.317 0.000 0.975 20 R CB -0.275 29.823 30.300 -0.335 0.000 0.865 20 R HN 0.873 nan 8.270 nan 0.000 0.447 21 R N -0.080 120.044 120.500 -0.627 0.000 2.090 21 R HA -0.067 4.273 4.340 0.000 0.000 0.219 21 R C 2.110 178.247 176.300 -0.271 0.000 1.100 21 R CA 1.544 57.284 56.100 -0.600 0.000 0.991 21 R CB -0.046 29.710 30.300 -0.906 0.000 0.893 21 R HN 0.468 nan 8.270 nan 0.000 0.443 22 C N -2.214 116.990 119.300 -0.161 0.000 3.392 22 C HA 0.527 4.987 4.460 0.000 0.000 0.301 22 C C 1.399 176.360 174.990 -0.049 0.000 1.354 22 C CA 0.157 59.132 59.018 -0.073 0.000 1.732 22 C CB 0.235 27.966 27.740 -0.014 0.000 2.269 22 C HN 0.649 nan 8.230 nan 0.000 0.673 23 G N 0.987 109.753 108.800 -0.057 0.000 2.184 23 G HA2 -0.175 3.786 3.960 0.000 0.000 0.264 23 G HA3 -0.175 3.786 3.960 0.000 0.000 0.264 23 G C -0.275 174.626 174.900 0.001 0.000 0.975 23 G CA 0.612 45.693 45.100 -0.032 0.000 0.642 23 G HN 0.649 nan 8.290 nan 0.000 0.536 24 E N 0.208 120.422 120.200 0.022 0.000 2.266 24 E HA 0.278 4.628 4.350 0.000 0.000 0.277 24 E C 0.518 177.162 176.600 0.073 0.000 1.018 24 E CA -0.682 55.743 56.400 0.041 0.000 0.840 24 E CB 1.179 30.907 29.700 0.046 0.000 1.082 24 E HN 0.358 nan 8.360 nan 0.000 0.395 25 K N 1.692 122.130 120.400 0.064 0.000 2.715 25 K HA 0.097 4.417 4.320 0.000 0.000 0.248 25 K C -0.351 176.318 176.600 0.115 0.000 1.276 25 K CA 0.197 56.539 56.287 0.092 0.000 1.209 25 K CB -0.278 32.260 32.500 0.062 0.000 1.509 25 K HN 0.155 nan 8.250 nan 0.000 0.261 26 S N 1.340 117.145 115.700 0.174 0.000 2.900 26 S HA 0.026 4.496 4.470 0.000 0.000 0.253 26 S C -0.970 173.877 174.600 0.412 0.000 1.029 26 S CA -0.509 57.815 58.200 0.206 0.000 1.096 26 S CB -0.013 63.254 63.200 0.113 0.000 1.067 26 S HN 0.502 nan 8.310 nan 0.000 0.610 27 Y N 3.347 123.786 120.300 0.232 0.000 2.452 27 Y HA 0.328 4.878 4.550 0.000 0.000 0.348 27 Y C 0.275 176.283 175.900 0.180 0.000 0.985 27 Y CA -1.179 57.054 58.100 0.222 0.000 1.214 27 Y CB -0.204 38.369 38.460 0.188 0.000 1.136 27 Y HN 0.263 nan 8.280 nan 0.000 0.523 28 H N 4.329 123.218 119.070 -0.303 0.000 3.157 28 H HA 0.045 4.601 4.556 0.000 0.000 0.260 28 H C 1.442 176.436 175.328 -0.557 0.000 1.232 28 H CA 0.433 56.203 56.048 -0.463 0.000 1.488 28 H CB 0.783 30.284 29.762 -0.434 0.000 1.548 28 H HN 0.888 nan 8.280 nan 0.000 0.487 29 T N 3.052 117.478 114.554 -0.213 0.000 2.996 29 T HA -0.115 4.235 4.350 0.000 0.000 0.271 29 T C 1.609 176.286 174.700 -0.039 0.000 1.126 29 T CA 1.462 63.490 62.100 -0.120 0.000 1.103 29 T CB 0.005 68.873 68.868 -0.000 0.000 0.870 29 T HN 0.626 nan 8.240 nan 0.000 0.528 30 K N -0.406 120.061 120.400 0.112 0.000 2.308 30 K HA 0.181 4.501 4.320 0.000 0.000 0.197 30 K C 2.137 178.655 176.600 -0.137 0.000 1.049 30 K CA 0.480 56.782 56.287 0.026 0.000 0.991 30 K CB 0.285 32.840 32.500 0.093 0.000 0.836 30 K HN 0.214 nan 8.250 nan 0.000 0.500 31 K N 0.394 120.626 120.400 -0.279 0.000 2.361 31 K HA 0.089 4.409 4.320 0.000 0.000 0.194 31 K C -0.232 176.209 176.600 -0.266 0.000 1.032 31 K CA 0.051 56.133 56.287 -0.342 0.000 1.048 31 K CB 0.593 32.791 32.500 -0.504 0.000 0.842 31 K HN -0.166 nan 8.250 nan 0.000 0.526 32 K N 0.600 120.778 120.400 -0.369 0.000 3.077 32 K HA -0.145 4.175 4.320 0.000 0.000 0.264 32 K C -0.983 175.464 176.600 -0.255 0.000 1.008 32 K CA 0.470 56.520 56.287 -0.395 0.000 0.740 32 K CB -2.266 30.190 32.500 -0.074 0.000 1.273 32 K HN 0.044 nan 8.250 nan 0.000 0.477 33 V N -0.163 119.547 119.914 -0.341 0.000 2.808 33 V HA 0.224 4.344 4.120 0.000 0.000 0.308 33 V C -0.080 176.081 176.094 0.112 0.000 1.099 33 V CA -1.191 61.091 62.300 -0.030 0.000 0.920 33 V CB 2.534 34.332 31.823 -0.041 0.000 1.014 33 V HN 0.438 nan 8.190 nan 0.000 0.425 34 C N 3.803 123.305 119.300 0.337 0.000 2.347 34 C HA 0.417 4.877 4.460 0.000 0.000 0.353 34 C C 1.993 177.145 174.990 0.269 0.000 1.273 34 C CA 0.369 59.626 59.018 0.398 0.000 1.861 34 C CB 0.533 28.552 27.740 0.464 0.000 2.420 34 C HN 1.130 nan 8.230 nan 0.000 0.542 35 S N 3.383 119.241 115.700 0.263 0.000 2.489 35 S HA -0.083 4.387 4.470 0.000 0.000 0.228 35 S C 1.614 176.312 174.600 0.163 0.000 0.995 35 S CA 1.419 59.741 58.200 0.203 0.000 0.934 35 S CB -0.098 63.208 63.200 0.177 0.000 0.771 35 S HN 0.836 nan 8.310 nan 0.000 0.522 36 S N 0.654 116.450 115.700 0.160 0.000 2.433 36 S HA -0.005 4.465 4.470 0.000 0.000 0.216 36 S C 2.089 176.766 174.600 0.128 0.000 1.031 36 S CA 0.688 58.963 58.200 0.126 0.000 0.931 36 S CB -0.625 62.632 63.200 0.096 0.000 0.875 36 S HN 0.879 nan 8.310 nan 0.000 0.553 37 C N 0.671 120.055 119.300 0.139 0.000 2.673 37 C HA 0.639 5.099 4.460 0.000 0.000 0.264 37 C C 1.891 176.971 174.990 0.150 0.000 1.304 37 C CA 0.289 59.378 59.018 0.119 0.000 1.727 37 C CB -0.733 27.067 27.740 0.100 0.000 1.932 37 C HN 0.928 nan 8.230 nan 0.000 0.563 38 G N 0.086 109.002 108.800 0.194 0.000 2.159 38 G HA2 -0.266 3.694 3.960 0.000 0.000 0.256 38 G HA3 -0.266 3.694 3.960 0.000 0.000 0.256 38 G C -0.128 174.897 174.900 0.208 0.000 0.977 38 G CA 0.194 45.402 45.100 0.180 0.000 0.652 38 G HN 0.805 nan 8.290 nan 0.000 0.531 39 F N 1.513 121.530 119.950 0.111 0.000 2.629 39 F HA 0.390 4.917 4.527 0.000 0.000 0.377 39 F C 1.575 177.476 175.800 0.168 0.000 1.101 39 F CA 1.514 59.575 58.000 0.102 0.000 1.301 39 F CB 0.603 39.641 39.000 0.062 0.000 1.062 39 F HN 1.212 nan 8.300 nan 0.000 0.583 40 G N 4.418 112.829 108.800 -0.649 0.000 2.241 40 G HA2 -0.352 3.608 3.960 0.000 0.000 0.244 40 G HA3 -0.352 3.608 3.960 0.000 0.000 0.244 40 G C 1.107 175.905 174.900 -0.169 0.000 0.998 40 G CA 0.540 45.353 45.100 -0.477 0.000 0.621 40 G HN 0.813 nan 8.290 nan 0.000 0.519 41 K N -0.076 120.284 120.400 -0.067 0.000 2.362 41 K HA 0.414 4.734 4.320 0.000 0.000 0.203 41 K C 0.808 177.411 176.600 0.004 0.000 1.198 41 K CA 1.020 57.298 56.287 -0.015 0.000 0.908 41 K CB 0.472 32.989 32.500 0.029 0.000 1.236 41 K HN 0.481 nan 8.250 nan 0.000 0.487 42 S N -0.553 115.165 115.700 0.031 0.000 2.500 42 S HA 0.546 5.016 4.470 0.000 0.000 0.301 42 S C 0.373 175.006 174.600 0.056 0.000 1.092 42 S CA -0.282 57.939 58.200 0.036 0.000 1.030 42 S CB 1.810 65.032 63.200 0.037 0.000 1.031 42 S HN 0.319 nan 8.310 nan 0.000 0.483 43 A N 4.709 127.555 122.820 0.043 0.000 1.969 43 A HA 0.145 4.465 4.320 0.000 0.000 0.218 43 A C 0.908 178.523 177.584 0.052 0.000 1.169 43 A CA 0.958 53.030 52.037 0.059 0.000 0.635 43 A CB -0.324 18.699 19.000 0.039 0.000 0.810 43 A HN 0.782 nan 8.150 nan 0.000 0.445 44 K N 0.589 121.005 120.400 0.026 0.000 2.185 44 K HA 0.291 4.611 4.320 0.000 0.000 0.271 44 K C -0.235 176.370 176.600 0.008 0.000 1.013 44 K CA -0.683 55.606 56.287 0.004 0.000 0.943 44 K CB 0.606 33.093 32.500 -0.022 0.000 0.998 44 K HN 0.151 nan 8.250 nan 0.000 0.468 45 R N 2.365 122.860 120.500 -0.008 0.000 2.442 45 R HA 0.024 4.364 4.340 0.000 0.000 0.291 45 R C 0.269 176.539 176.300 -0.051 0.000 1.069 45 R CA -0.051 56.045 56.100 -0.007 0.000 1.022 45 R CB 0.430 30.719 30.300 -0.020 0.000 0.976 45 R HN 0.585 nan 8.270 nan 0.000 0.443 46 R N 2.316 122.803 120.500 -0.021 0.000 2.458 46 R HA -0.076 4.264 4.340 0.000 0.000 0.303 46 R C -0.865 175.341 176.300 -0.157 0.000 1.013 46 R CA 0.640 56.701 56.100 -0.066 0.000 1.026 46 R CB 0.206 30.558 30.300 0.086 0.000 0.948 46 R HN 0.483 nan 8.270 nan 0.000 0.417 47 D N 3.501 123.654 120.400 -0.412 0.000 2.886 47 D HA 0.267 4.908 4.640 0.000 0.000 0.216 47 D C -1.868 173.962 176.300 -0.784 0.000 1.256 47 D CA -0.332 53.423 54.000 -0.408 0.000 0.844 47 D CB 0.764 41.407 40.800 -0.262 0.000 1.669 47 D HN 0.380 nan 8.370 nan 0.000 0.513 48 Y N 0.974 120.994 120.300 -0.467 0.000 2.545 48 Y HA 0.316 4.866 4.550 0.000 0.000 0.348 48 Y C 1.300 176.826 175.900 -0.622 0.000 1.002 48 Y CA -0.799 56.889 58.100 -0.685 0.000 1.039 48 Y CB 1.978 39.553 38.460 -1.476 0.000 1.271 48 Y HN 0.237 nan 8.280 nan 0.000 0.467 49 E N 1.652 121.692 120.200 -0.266 0.000 2.358 49 E HA -0.094 4.256 4.350 0.000 0.000 0.195 49 E C 1.327 177.912 176.600 -0.025 0.000 1.010 49 E CA 0.633 56.967 56.400 -0.110 0.000 0.856 49 E CB -0.012 29.689 29.700 0.002 0.000 0.795 49 E HN 0.821 nan 8.360 nan 0.000 0.504 50 W N 0.567 121.931 121.300 0.108 0.000 3.292 50 W HA 0.123 4.783 4.660 0.000 0.000 0.263 50 W C 0.581 177.134 176.519 0.056 0.000 1.318 50 W CA -0.186 57.198 57.345 0.064 0.000 1.663 50 W CB -0.486 28.999 29.460 0.041 0.000 1.114 50 W HN 0.014 nan 8.180 nan 0.000 0.706 51 Q N 1.803 121.578 119.800 -0.042 0.000 2.415 51 Q HA 0.009 4.349 4.340 0.000 0.000 0.206 51 Q C 0.603 176.634 176.000 0.053 0.000 0.946 51 Q CA 0.634 56.436 55.803 -0.002 0.000 0.951 51 Q CB 0.179 28.811 28.738 -0.176 0.000 1.026 51 Q HN 0.227 nan 8.270 nan 0.000 0.510 52 S N -1.327 114.417 115.700 0.074 0.000 2.588 52 S HA 0.398 4.868 4.470 0.000 0.000 0.269 52 S C -0.975 173.671 174.600 0.077 0.000 1.157 52 S CA -1.245 56.990 58.200 0.059 0.000 0.824 52 S CB 1.608 64.822 63.200 0.022 0.000 1.126 52 S HN -0.174 nan 8.310 nan 0.000 0.464 53 K N 1.139 121.575 120.400 0.059 0.000 2.485 53 K HA 0.324 4.644 4.320 0.000 0.000 0.277 53 K C 1.699 178.330 176.600 0.052 0.000 0.990 53 K CA 0.532 56.853 56.287 0.056 0.000 0.994 53 K CB 0.461 32.985 32.500 0.040 0.000 0.906 53 K HN 0.838 nan 8.250 nan 0.000 0.488 54 A N 3.446 126.301 122.820 0.058 0.000 1.896 54 A HA -0.180 4.140 4.320 0.000 0.000 0.220 54 A C 1.542 179.147 177.584 0.035 0.000 1.206 54 A CA 2.262 54.330 52.037 0.052 0.000 0.647 54 A CB -0.847 18.183 19.000 0.050 0.000 0.828 54 A HN 0.746 nan 8.150 nan 0.000 0.455 55 G N -0.591 108.227 108.800 0.029 0.000 3.455 55 G HA2 0.439 4.399 3.960 0.000 0.000 0.250 55 G HA3 0.439 4.399 3.960 0.000 0.000 0.250 55 G C -0.032 174.879 174.900 0.018 0.000 1.071 55 G CA 0.603 45.715 45.100 0.021 0.000 1.812 55 G HN 0.686 nan 8.290 nan 0.000 0.643 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 0.016 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000