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 1vqp_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 0.001 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 0.836 109.637 108.800 0.001 0.000 2.491 2 G HA2 0.484 4.444 3.960 0.000 0.000 0.242 2 G HA3 0.484 4.444 3.960 0.000 0.000 0.242 2 G C 1.075 175.976 174.900 0.001 0.000 1.266 2 G CA -0.129 44.971 45.100 0.001 0.000 0.844 2 G HN 1.028 nan 8.290 nan 0.000 0.571 3 A N 1.640 124.460 122.820 0.001 0.000 2.168 3 A HA 0.298 4.618 4.320 0.000 0.000 0.215 3 A C 1.875 179.460 177.584 0.002 0.000 1.152 3 A CA 1.547 53.586 52.037 0.002 0.000 0.716 3 A CB -0.395 18.606 19.000 0.001 0.000 0.794 3 A HN 0.916 nan 8.150 nan 0.000 0.465 4 G N -1.121 107.680 108.800 0.002 0.000 3.229 4 G HA2 0.221 4.181 3.960 0.000 0.000 0.165 4 G HA3 0.221 4.181 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 0.880 45.982 45.100 0.003 0.000 1.054 4 G HN 0.206 nan 8.290 nan 0.000 0.544 5 T N 2.679 117.234 114.554 0.003 0.000 2.620 5 T HA -0.137 4.213 4.350 0.000 0.000 0.267 5 T C 0.124 174.825 174.700 0.003 0.000 1.044 5 T CA 2.184 64.286 62.100 0.003 0.000 1.161 5 T CB -1.132 67.738 68.868 0.003 0.000 0.862 5 T HN 0.369 nan 8.240 nan 0.000 0.438 6 P HA 0.024 nan 4.420 nan 0.000 0.218 6 P C 1.397 178.699 177.300 0.003 0.000 1.148 6 P CA 1.080 64.181 63.100 0.002 0.000 0.822 6 P CB -0.117 31.584 31.700 0.002 0.000 0.784 7 S N -0.451 115.251 115.700 0.003 0.000 2.561 7 S HA -0.022 4.448 4.470 0.000 0.000 0.225 7 S C 1.788 176.391 174.600 0.005 0.000 0.977 7 S CA 0.533 58.736 58.200 0.004 0.000 0.926 7 S CB -0.412 62.790 63.200 0.004 0.000 0.769 7 S HN 0.186 nan 8.310 nan 0.000 0.533 8 Q N 0.488 120.290 119.800 0.005 0.000 2.311 8 Q HA 0.120 4.460 4.340 0.000 0.000 0.203 8 Q C 2.205 178.208 176.000 0.005 0.000 0.954 8 Q CA 0.823 56.629 55.803 0.006 0.000 0.885 8 Q CB -0.843 27.899 28.738 0.006 0.000 0.963 8 Q HN 0.565 nan 8.270 nan 0.000 0.471 9 G N 1.173 109.976 108.800 0.004 0.000 2.471 9 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 9 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 9 G C 1.361 176.264 174.900 0.004 0.000 1.125 9 G CA 0.210 45.312 45.100 0.004 0.000 0.775 9 G HN 0.272 nan 8.290 nan 0.000 0.548 10 K N 0.214 120.616 120.400 0.004 0.000 2.525 10 K HA 0.058 4.378 4.320 0.000 0.000 0.192 10 K C 0.337 176.939 176.600 0.003 0.000 1.029 10 K CA 0.183 56.472 56.287 0.003 0.000 1.029 10 K CB 0.174 32.676 32.500 0.003 0.000 0.814 10 K HN 0.185 nan 8.250 nan 0.000 0.503 11 K N 2.766 123.169 120.400 0.004 0.000 2.183 11 K HA 0.042 4.362 4.320 0.000 0.000 0.272 11 K C 0.102 176.703 176.600 0.003 0.000 1.113 11 K CA -0.121 56.169 56.287 0.005 0.000 0.949 11 K CB 0.145 32.649 32.500 0.008 0.000 1.365 11 K HN 0.144 nan 8.250 nan 0.000 0.420 12 N N 0.421 119.121 118.700 -0.000 0.000 2.307 12 N HA -0.001 4.739 4.740 0.000 0.000 0.248 12 N C -0.731 174.775 175.510 -0.007 0.000 1.322 12 N CA -0.452 52.597 53.050 -0.002 0.000 0.861 12 N CB 0.627 39.114 38.487 -0.001 0.000 1.303 12 N HN 0.007 nan 8.380 nan 0.000 0.498 13 T N 0.642 115.190 114.554 -0.011 0.000 2.845 13 T HA 0.329 4.679 4.350 0.000 0.000 0.288 13 T C -0.198 174.478 174.700 -0.039 0.000 0.980 13 T CA 0.181 62.267 62.100 -0.023 0.000 1.071 13 T CB 1.411 70.265 68.868 -0.024 0.000 0.941 13 T HN 0.026 nan 8.240 nan 0.000 0.487 14 T N 2.782 117.304 114.554 -0.052 0.000 2.744 14 T HA 0.411 4.761 4.350 0.000 0.000 0.291 14 T C 1.293 175.898 174.700 -0.158 0.000 0.957 14 T CA -0.566 61.491 62.100 -0.071 0.000 1.002 14 T CB 0.892 69.734 68.868 -0.043 0.000 0.919 14 T HN 0.861 nan 8.240 nan 0.000 0.468 15 T N -0.153 114.250 114.554 -0.252 0.000 3.478 15 T HA 0.166 4.516 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 -0.256 61.469 62.100 -0.626 0.000 1.324 15 T CB -0.194 68.152 68.868 -0.869 0.000 1.262 15 T HN 0.542 nan 8.240 nan 0.000 0.379 16 H N 3.389 122.291 119.070 -0.279 0.000 2.848 16 H HA 0.483 5.039 4.556 0.000 0.000 0.317 16 H C 0.372 175.693 175.328 -0.011 0.000 1.046 16 H CA 0.717 56.703 56.048 -0.103 0.000 1.470 16 H CB 0.509 30.257 29.762 -0.023 0.000 1.483 16 H HN 0.714 nan 8.280 nan 0.000 0.548 17 T N -0.240 114.413 114.554 0.164 0.000 2.887 17 T HA 0.302 4.652 4.350 0.000 0.000 0.292 17 T C 0.028 174.850 174.700 0.203 0.000 1.087 17 T CA -1.346 60.852 62.100 0.163 0.000 1.009 17 T CB 2.218 71.181 68.868 0.158 0.000 1.203 17 T HN 0.398 nan 8.240 nan 0.000 0.518 18 K N 0.445 120.923 120.400 0.131 0.000 2.453 18 K HA 0.203 4.523 4.320 0.000 0.000 0.280 18 K C 0.021 176.673 176.600 0.086 0.000 1.045 18 K CA -0.484 55.859 56.287 0.093 0.000 1.059 18 K CB -0.262 32.265 32.500 0.045 0.000 0.901 18 K HN 0.739 nan 8.250 nan 0.000 0.475 19 C N 5.683 125.032 119.300 0.082 0.000 2.585 19 C HA 0.197 4.657 4.460 0.000 0.000 0.406 19 C C 1.914 176.817 174.990 -0.146 0.000 1.312 19 C CA -0.515 58.505 59.018 0.003 0.000 1.924 19 C CB 0.005 27.811 27.740 0.109 0.000 2.578 19 C HN 1.098 nan 8.230 nan 0.000 0.580 20 R N 2.705 123.038 120.500 -0.279 0.000 2.091 20 R HA -0.118 4.222 4.340 0.000 0.000 0.238 20 R C 2.472 178.520 176.300 -0.419 0.000 1.136 20 R CA 1.837 57.754 56.100 -0.305 0.000 0.959 20 R CB -0.253 29.874 30.300 -0.288 0.000 0.856 20 R HN 0.852 nan 8.270 nan 0.000 0.437 21 R N 0.080 120.171 120.500 -0.681 0.000 2.055 21 R HA -0.104 4.236 4.340 0.000 0.000 0.226 21 R C 2.346 178.473 176.300 -0.287 0.000 1.135 21 R CA 1.812 57.540 56.100 -0.619 0.000 0.959 21 R CB -0.197 29.537 30.300 -0.943 0.000 0.854 21 R HN 0.500 nan 8.270 nan 0.000 0.431 22 C N -2.417 116.774 119.300 -0.181 0.000 2.865 22 C HA 0.522 4.982 4.460 0.000 0.000 0.280 22 C C 1.558 176.514 174.990 -0.057 0.000 1.255 22 C CA 0.196 59.161 59.018 -0.087 0.000 1.705 22 C CB 0.249 27.971 27.740 -0.031 0.000 2.080 22 C HN 0.693 nan 8.230 nan 0.000 0.591 23 G N 0.628 109.395 108.800 -0.056 0.000 2.195 23 G HA2 -0.163 3.797 3.960 0.000 0.000 0.246 23 G HA3 -0.163 3.797 3.960 0.000 0.000 0.246 23 G C -0.230 174.673 174.900 0.004 0.000 0.984 23 G CA 0.422 45.504 45.100 -0.030 0.000 0.633 23 G HN 0.616 nan 8.290 nan 0.000 0.525 24 E N 0.337 120.552 120.200 0.024 0.000 2.349 24 E HA 0.290 4.640 4.350 0.000 0.000 0.265 24 E C 0.445 177.091 176.600 0.077 0.000 1.064 24 E CA -0.583 55.843 56.400 0.044 0.000 0.886 24 E CB 0.988 30.718 29.700 0.050 0.000 1.036 24 E HN 0.334 nan 8.360 nan 0.000 0.413 25 K N 1.408 121.851 120.400 0.072 0.000 2.737 25 K HA 0.111 4.431 4.320 0.000 0.000 0.251 25 K C -0.351 176.329 176.600 0.133 0.000 1.280 25 K CA 0.139 56.486 56.287 0.100 0.000 1.219 25 K CB -0.305 32.238 32.500 0.071 0.000 1.587 25 K HN 0.199 nan 8.250 nan 0.000 0.279 26 S N 0.967 116.781 115.700 0.190 0.000 2.847 26 S HA 0.013 4.483 4.470 0.000 0.000 0.254 26 S C -0.740 174.105 174.600 0.409 0.000 1.039 26 S CA -0.499 57.845 58.200 0.240 0.000 1.113 26 S CB -0.011 63.275 63.200 0.144 0.000 1.092 26 S HN 0.480 nan 8.310 nan 0.000 0.620 27 Y N 3.550 123.987 120.300 0.229 0.000 2.486 27 Y HA 0.336 4.886 4.550 0.000 0.000 0.348 27 Y C 0.297 176.300 175.900 0.173 0.000 1.000 27 Y CA -1.095 57.135 58.100 0.217 0.000 1.253 27 Y CB -0.228 38.344 38.460 0.187 0.000 1.140 27 Y HN 0.251 nan 8.280 nan 0.000 0.526 28 H N 4.293 123.193 119.070 -0.283 0.000 3.160 28 H HA 0.052 4.608 4.556 0.000 0.000 0.257 28 H C 1.396 176.425 175.328 -0.499 0.000 1.140 28 H CA 0.586 56.381 56.048 -0.422 0.000 1.492 28 H CB 0.855 30.380 29.762 -0.394 0.000 1.529 28 H HN 0.862 nan 8.280 nan 0.000 0.490 29 T N 3.715 118.100 114.554 -0.282 0.000 3.025 29 T HA -0.082 4.268 4.350 0.000 0.000 0.270 29 T C 1.657 176.321 174.700 -0.060 0.000 1.126 29 T CA 1.090 63.105 62.100 -0.142 0.000 1.105 29 T CB -0.080 68.769 68.868 -0.032 0.000 0.884 29 T HN 0.531 nan 8.240 nan 0.000 0.522 30 K N 0.632 121.076 120.400 0.074 0.000 2.168 30 K HA 0.160 4.480 4.320 0.000 0.000 0.201 30 K C 2.101 178.706 176.600 0.009 0.000 1.049 30 K CA 0.735 57.076 56.287 0.090 0.000 0.974 30 K CB -0.006 32.598 32.500 0.174 0.000 0.792 30 K HN 0.351 nan 8.250 nan 0.000 0.463 31 K N 0.830 121.209 120.400 -0.034 0.000 2.314 31 K HA 0.065 4.385 4.320 0.000 0.000 0.198 31 K C -0.091 176.390 176.600 -0.198 0.000 1.045 31 K CA -0.005 56.165 56.287 -0.195 0.000 0.988 31 K CB 0.271 32.549 32.500 -0.369 0.000 0.783 31 K HN -0.142 nan 8.250 nan 0.000 0.484 32 K N 0.418 120.636 120.400 -0.303 0.000 3.125 32 K HA -0.129 4.191 4.320 0.000 0.000 0.268 32 K C -1.081 175.287 176.600 -0.388 0.000 1.078 32 K CA 0.419 56.437 56.287 -0.449 0.000 0.775 32 K CB -2.334 30.095 32.500 -0.118 0.000 1.253 32 K HN 0.063 nan 8.250 nan 0.000 0.486 33 V N 0.108 119.778 119.914 -0.407 0.000 2.686 33 V HA 0.241 4.361 4.120 0.000 0.000 0.306 33 V C 0.150 176.256 176.094 0.020 0.000 1.065 33 V CA -1.179 61.057 62.300 -0.107 0.000 0.894 33 V CB 2.420 34.205 31.823 -0.063 0.000 1.004 33 V HN 0.438 nan 8.190 nan 0.000 0.424 34 C N 4.038 123.505 119.300 0.278 0.000 2.415 34 C HA 0.390 4.850 4.460 0.000 0.000 0.369 34 C C 1.940 177.079 174.990 0.248 0.000 1.279 34 C CA 0.334 59.568 59.018 0.359 0.000 1.886 34 C CB 0.409 28.426 27.740 0.461 0.000 2.468 34 C HN 1.103 nan 8.230 nan 0.000 0.553 35 S N 3.213 119.060 115.700 0.244 0.000 2.522 35 S HA -0.076 4.394 4.470 0.000 0.000 0.227 35 S C 1.615 176.315 174.600 0.167 0.000 0.986 35 S CA 1.234 59.551 58.200 0.194 0.000 0.929 35 S CB -0.080 63.230 63.200 0.183 0.000 0.769 35 S HN 0.838 nan 8.310 nan 0.000 0.529 36 S N 0.659 116.455 115.700 0.161 0.000 2.444 36 S HA 0.011 4.481 4.470 0.000 0.000 0.223 36 S C 1.908 176.575 174.600 0.112 0.000 1.054 36 S CA 0.695 58.970 58.200 0.124 0.000 0.947 36 S CB -0.441 62.816 63.200 0.096 0.000 0.850 36 S HN 0.872 nan 8.310 nan 0.000 0.527 37 C N 0.135 119.511 119.300 0.128 0.000 3.070 37 C HA 0.707 5.167 4.460 0.000 0.000 0.280 37 C C 1.823 176.891 174.990 0.129 0.000 1.264 37 C CA 0.291 59.367 59.018 0.097 0.000 1.690 37 C CB -0.480 27.302 27.740 0.070 0.000 2.049 37 C HN 0.833 nan 8.230 nan 0.000 0.636 38 G N 0.430 109.338 108.800 0.180 0.000 2.176 38 G HA2 -0.270 3.690 3.960 0.000 0.000 0.253 38 G HA3 -0.270 3.690 3.960 0.000 0.000 0.253 38 G C -0.143 174.900 174.900 0.238 0.000 0.979 38 G CA 0.224 45.431 45.100 0.177 0.000 0.641 38 G HN 0.773 nan 8.290 nan 0.000 0.530 39 F N 1.811 121.832 119.950 0.119 0.000 2.612 39 F HA 0.393 4.920 4.527 0.000 0.000 0.389 39 F C 1.569 177.488 175.800 0.199 0.000 1.055 39 F CA 1.479 59.558 58.000 0.132 0.000 1.232 39 F CB 0.519 39.588 39.000 0.115 0.000 1.044 39 F HN 1.183 nan 8.300 nan 0.000 0.560 40 G N 4.522 113.146 108.800 -0.293 0.000 2.234 40 G HA2 -0.332 3.628 3.960 0.000 0.000 0.235 40 G HA3 -0.332 3.628 3.960 0.000 0.000 0.235 40 G C 1.144 175.988 174.900 -0.093 0.000 0.997 40 G CA 0.431 45.360 45.100 -0.286 0.000 0.623 40 G HN 0.745 nan 8.290 nan 0.000 0.514 41 K N 0.434 120.831 120.400 -0.004 0.000 2.306 41 K HA 0.387 4.707 4.320 0.000 0.000 0.200 41 K C 0.915 177.533 176.600 0.031 0.000 1.083 41 K CA 1.333 57.631 56.287 0.018 0.000 0.959 41 K CB 0.375 32.905 32.500 0.051 0.000 0.994 41 K HN 0.835 nan 8.250 nan 0.000 0.492 42 S N -1.364 114.371 115.700 0.058 0.000 2.540 42 S HA 0.562 5.032 4.470 0.000 0.000 0.275 42 S C 0.423 175.070 174.600 0.077 0.000 1.123 42 S CA -0.466 57.767 58.200 0.055 0.000 0.907 42 S CB 1.813 65.040 63.200 0.045 0.000 1.081 42 S HN 0.167 nan 8.310 nan 0.000 0.476 43 A N 2.455 125.311 122.820 0.059 0.000 1.902 43 A HA 0.106 4.426 4.320 0.000 0.000 0.217 43 A C 1.050 178.666 177.584 0.052 0.000 1.181 43 A CA 0.950 53.028 52.037 0.068 0.000 0.623 43 A CB -0.619 18.407 19.000 0.044 0.000 0.818 43 A HN 0.812 nan 8.150 nan 0.000 0.443 44 K N 0.292 120.708 120.400 0.027 0.000 2.219 44 K HA 0.206 4.526 4.320 0.000 0.000 0.258 44 K C -0.199 176.401 176.600 0.000 0.000 1.008 44 K CA -0.487 55.800 56.287 0.001 0.000 0.928 44 K CB 0.357 32.844 32.500 -0.021 0.000 0.983 44 K HN 0.143 nan 8.250 nan 0.000 0.484 45 R N 2.429 122.913 120.500 -0.026 0.000 2.347 45 R HA 0.065 4.405 4.340 0.000 0.000 0.304 45 R C 0.137 176.384 176.300 -0.087 0.000 1.072 45 R CA -0.179 55.900 56.100 -0.034 0.000 0.980 45 R CB 0.582 30.854 30.300 -0.047 0.000 0.986 45 R HN 0.576 nan 8.270 nan 0.000 0.448 46 R N 2.136 122.597 120.500 -0.065 0.000 2.504 46 R HA -0.085 4.255 4.340 0.000 0.000 0.291 46 R C -0.805 175.328 176.300 -0.280 0.000 0.974 46 R CA 0.898 56.912 56.100 -0.143 0.000 1.077 46 R CB 0.216 30.522 30.300 0.011 0.000 0.926 46 R HN 0.431 nan 8.270 nan 0.000 0.407 47 D N 2.510 122.540 120.400 -0.617 0.000 2.736 47 D HA 0.364 5.004 4.640 0.000 0.000 0.223 47 D C -1.773 173.840 176.300 -1.146 0.000 1.231 47 D CA -0.286 53.339 54.000 -0.625 0.000 0.818 47 D CB 1.030 41.601 40.800 -0.380 0.000 1.587 47 D HN 0.408 nan 8.370 nan 0.000 0.463 48 Y N 0.498 120.517 120.300 -0.467 0.000 2.519 48 Y HA 0.188 4.738 4.550 0.000 0.000 0.336 48 Y C 1.007 176.546 175.900 -0.601 0.000 1.089 48 Y CA -0.765 56.922 58.100 -0.689 0.000 1.025 48 Y CB 1.933 39.474 38.460 -1.533 0.000 1.318 48 Y HN 0.142 nan 8.280 nan 0.000 0.452 49 E N 2.031 122.111 120.200 -0.201 0.000 2.338 49 E HA -0.124 4.226 4.350 0.000 0.000 0.197 49 E C 1.460 178.064 176.600 0.006 0.000 1.007 49 E CA 0.964 57.320 56.400 -0.074 0.000 0.849 49 E CB -0.018 29.694 29.700 0.020 0.000 0.774 49 E HN 0.834 nan 8.360 nan 0.000 0.506 50 W N 0.425 121.789 121.300 0.107 0.000 3.077 50 W HA 0.085 4.745 4.660 0.000 0.000 0.245 50 W C 0.708 177.263 176.519 0.060 0.000 1.316 50 W CA -0.132 57.250 57.345 0.063 0.000 1.537 50 W CB -0.478 29.000 29.460 0.031 0.000 1.131 50 W HN 0.035 nan 8.180 nan 0.000 0.695 51 Q N 1.730 121.513 119.800 -0.029 0.000 2.482 51 Q HA -0.020 4.320 4.340 0.000 0.000 0.209 51 Q C 0.797 176.836 176.000 0.065 0.000 0.961 51 Q CA 0.846 56.656 55.803 0.012 0.000 0.945 51 Q CB 0.161 28.791 28.738 -0.180 0.000 1.012 51 Q HN 0.244 nan 8.270 nan 0.000 0.515 52 S N -1.424 114.321 115.700 0.076 0.000 2.638 52 S HA 0.426 4.896 4.470 0.000 0.000 0.274 52 S C -0.917 173.730 174.600 0.078 0.000 1.157 52 S CA -1.225 57.012 58.200 0.061 0.000 0.826 52 S CB 1.663 64.877 63.200 0.023 0.000 1.139 52 S HN -0.192 nan 8.310 nan 0.000 0.474 53 K N 0.910 121.345 120.400 0.059 0.000 2.436 53 K HA 0.349 4.669 4.320 0.000 0.000 0.275 53 K C 1.656 178.287 176.600 0.052 0.000 0.999 53 K CA 0.495 56.815 56.287 0.056 0.000 0.980 53 K CB 0.521 33.045 32.500 0.039 0.000 0.919 53 K HN 0.818 nan 8.250 nan 0.000 0.484 54 A N 3.110 125.964 122.820 0.056 0.000 1.903 54 A HA -0.174 4.146 4.320 0.000 0.000 0.219 54 A C 1.714 179.318 177.584 0.035 0.000 1.191 54 A CA 2.322 54.390 52.037 0.051 0.000 0.638 54 A CB -0.754 18.275 19.000 0.049 0.000 0.823 54 A HN 0.763 nan 8.150 nan 0.000 0.451 55 G N -1.158 107.659 108.800 0.028 0.000 3.327 55 G HA2 0.400 4.360 3.960 0.000 0.000 0.240 55 G HA3 0.400 4.360 3.960 0.000 0.000 0.240 55 G C 0.166 175.076 174.900 0.017 0.000 1.222 55 G CA 0.577 45.689 45.100 0.020 0.000 0.871 55 G HN 0.648 nan 8.290 nan 0.000 0.525 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