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 2qa4_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 0.002 0.000 0.612 2 G N 0.716 109.517 108.800 0.002 0.000 2.425 2 G HA2 0.593 4.553 3.960 0.000 0.000 0.302 2 G HA3 0.593 4.553 3.960 0.000 0.000 0.302 2 G C 0.985 175.887 174.900 0.002 0.000 1.159 2 G CA -0.276 44.825 45.100 0.002 0.000 0.865 2 G HN 0.879 nan 8.290 nan 0.000 0.515 3 A N 1.163 123.984 122.820 0.002 0.000 2.168 3 A HA 0.298 4.618 4.320 0.000 0.000 0.215 3 A C 1.833 179.419 177.584 0.004 0.000 1.152 3 A CA 1.456 53.495 52.037 0.003 0.000 0.716 3 A CB -0.521 18.480 19.000 0.003 0.000 0.794 3 A HN 0.927 nan 8.150 nan 0.000 0.465 4 G N -1.168 107.633 108.800 0.003 0.000 2.935 4 G HA2 0.197 4.157 3.960 0.000 0.000 0.157 4 G HA3 0.197 4.157 3.960 0.000 0.000 0.157 4 G C 1.188 176.090 174.900 0.004 0.000 1.712 4 G CA 0.834 45.936 45.100 0.003 0.000 1.071 4 G HN 0.193 nan 8.290 nan 0.000 0.539 5 T N 2.450 117.006 114.554 0.003 0.000 2.624 5 T HA -0.154 4.196 4.350 0.000 0.000 0.266 5 T C 0.144 174.846 174.700 0.003 0.000 1.050 5 T CA 2.263 64.365 62.100 0.003 0.000 1.163 5 T CB -1.018 67.851 68.868 0.003 0.000 0.861 5 T HN 0.383 nan 8.240 nan 0.000 0.443 6 P HA 0.058 nan 4.420 nan 0.000 0.218 6 P C 1.232 178.534 177.300 0.004 0.000 1.149 6 P CA 1.031 64.133 63.100 0.003 0.000 0.817 6 P CB -0.021 31.680 31.700 0.002 0.000 0.785 7 S N -0.662 115.040 115.700 0.004 0.000 2.605 7 S HA 0.059 4.529 4.470 0.000 0.000 0.217 7 S C 1.639 176.243 174.600 0.007 0.000 0.958 7 S CA 0.084 58.287 58.200 0.005 0.000 0.919 7 S CB -0.311 62.892 63.200 0.005 0.000 0.780 7 S HN 0.103 nan 8.310 nan 0.000 0.507 8 Q N 0.277 120.081 119.800 0.006 0.000 2.331 8 Q HA 0.142 4.482 4.340 0.000 0.000 0.203 8 Q C 2.173 178.177 176.000 0.007 0.000 0.944 8 Q CA 0.726 56.533 55.803 0.007 0.000 0.892 8 Q CB -0.771 27.971 28.738 0.007 0.000 0.983 8 Q HN 0.552 nan 8.270 nan 0.000 0.482 9 G N 1.316 110.119 108.800 0.006 0.000 2.448 9 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 9 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 9 G C 1.416 176.318 174.900 0.005 0.000 1.127 9 G CA 0.374 45.477 45.100 0.005 0.000 0.766 9 G HN 0.290 nan 8.290 nan 0.000 0.552 10 K N 0.329 120.732 120.400 0.005 0.000 2.365 10 K HA 0.059 4.379 4.320 0.000 0.000 0.197 10 K C 0.604 177.207 176.600 0.006 0.000 1.042 10 K CA 0.097 56.387 56.287 0.005 0.000 0.987 10 K CB 0.162 32.665 32.500 0.005 0.000 0.779 10 K HN 0.155 nan 8.250 nan 0.000 0.484 11 K N 3.207 123.612 120.400 0.008 0.000 1.985 11 K HA -0.034 4.286 4.320 0.000 0.000 0.234 11 K C 0.191 176.796 176.600 0.008 0.000 1.140 11 K CA 0.166 56.459 56.287 0.011 0.000 1.141 11 K CB -0.334 32.175 32.500 0.015 0.000 1.165 11 K HN 0.227 nan 8.250 nan 0.000 0.301 12 N N 0.022 118.724 118.700 0.005 0.000 2.387 12 N HA -0.004 4.736 4.740 0.000 0.000 0.259 12 N C -0.805 174.701 175.510 -0.005 0.000 1.369 12 N CA -0.444 52.606 53.050 0.001 0.000 0.867 12 N CB 0.621 39.108 38.487 0.000 0.000 1.341 12 N HN -0.071 nan 8.380 nan 0.000 0.495 13 T N 0.558 115.108 114.554 -0.006 0.000 2.907 13 T HA 0.419 4.769 4.350 0.000 0.000 0.284 13 T C -0.160 174.523 174.700 -0.028 0.000 1.004 13 T CA 0.101 62.188 62.100 -0.020 0.000 1.063 13 T CB 1.472 70.328 68.868 -0.019 0.000 0.992 13 T HN 0.073 nan 8.240 nan 0.000 0.483 14 T N 2.395 116.916 114.554 -0.055 0.000 2.875 14 T HA 0.516 4.866 4.350 0.000 0.000 0.284 14 T C 1.091 175.699 174.700 -0.154 0.000 0.995 14 T CA -0.671 61.387 62.100 -0.071 0.000 1.060 14 T CB 1.288 70.115 68.868 -0.068 0.000 0.967 14 T HN 0.849 nan 8.240 nan 0.000 0.476 15 T N -1.004 113.452 114.554 -0.163 0.000 3.413 15 T HA 0.175 4.525 4.350 0.000 0.000 0.187 15 T C 0.192 174.654 174.700 -0.398 0.000 0.961 15 T CA -0.400 61.458 62.100 -0.404 0.000 1.085 15 T CB -0.146 68.607 68.868 -0.192 0.000 1.345 15 T HN 0.593 nan 8.240 nan 0.000 0.326 16 H N 3.510 122.555 119.070 -0.042 0.000 2.800 16 H HA 0.492 5.048 4.556 0.000 0.000 0.291 16 H C 0.307 175.656 175.328 0.034 0.000 1.076 16 H CA 0.306 56.382 56.048 0.045 0.000 1.452 16 H CB 0.511 30.340 29.762 0.113 0.000 1.461 16 H HN 0.672 nan 8.280 nan 0.000 0.488 17 T N -0.066 114.558 114.554 0.117 0.000 2.927 17 T HA 0.252 4.602 4.350 0.000 0.000 0.286 17 T C 0.245 175.062 174.700 0.194 0.000 1.040 17 T CA -1.346 60.825 62.100 0.118 0.000 1.010 17 T CB 1.959 70.862 68.868 0.058 0.000 1.177 17 T HN 0.338 nan 8.240 nan 0.000 0.546 18 K N 0.914 121.399 120.400 0.141 0.000 2.319 18 K HA 0.157 4.477 4.320 0.000 0.000 0.277 18 K C 0.115 176.784 176.600 0.115 0.000 1.111 18 K CA -0.299 56.054 56.287 0.109 0.000 1.093 18 K CB -1.003 31.532 32.500 0.059 0.000 0.910 18 K HN 0.726 nan 8.250 nan 0.000 0.452 19 C N 5.658 125.012 119.300 0.091 0.000 2.638 19 C HA 0.101 4.561 4.460 0.000 0.000 0.410 19 C C 1.919 176.767 174.990 -0.238 0.000 1.404 19 C CA -0.338 58.633 59.018 -0.079 0.000 1.651 19 C CB -0.478 27.236 27.740 -0.044 0.000 2.495 19 C HN 1.059 nan 8.230 nan 0.000 0.606 20 R N 2.945 123.186 120.500 -0.432 0.000 2.091 20 R HA -0.129 4.211 4.340 0.000 0.000 0.238 20 R C 2.496 178.496 176.300 -0.500 0.000 1.136 20 R CA 1.932 57.766 56.100 -0.442 0.000 0.959 20 R CB -0.242 29.727 30.300 -0.552 0.000 0.856 20 R HN 0.860 nan 8.270 nan 0.000 0.437 21 R N 0.198 120.245 120.500 -0.755 0.000 2.051 21 R HA -0.118 4.222 4.340 0.000 0.000 0.225 21 R C 2.511 178.665 176.300 -0.243 0.000 1.155 21 R CA 1.916 57.697 56.100 -0.532 0.000 0.945 21 R CB -0.441 29.495 30.300 -0.607 0.000 0.840 21 R HN 0.488 nan 8.270 nan 0.000 0.432 22 C N -1.480 117.718 119.300 -0.169 0.000 2.533 22 C HA 0.445 4.905 4.460 0.000 0.000 0.272 22 C C 1.488 176.439 174.990 -0.065 0.000 1.371 22 C CA 0.113 59.083 59.018 -0.080 0.000 1.758 22 C CB -0.314 27.410 27.740 -0.027 0.000 1.972 22 C HN 0.750 nan 8.230 nan 0.000 0.522 23 G N 0.818 109.570 108.800 -0.079 0.000 2.132 23 G HA2 -0.113 3.847 3.960 0.000 0.000 0.228 23 G HA3 -0.113 3.847 3.960 0.000 0.000 0.228 23 G C -0.390 174.504 174.900 -0.010 0.000 1.000 23 G CA 0.305 45.376 45.100 -0.049 0.000 0.693 23 G HN 0.631 nan 8.290 nan 0.000 0.515 24 E N -0.335 119.872 120.200 0.011 0.000 2.243 24 E HA 0.410 4.760 4.350 0.000 0.000 0.260 24 E C 0.241 176.888 176.600 0.078 0.000 0.985 24 E CA -0.957 55.469 56.400 0.043 0.000 0.858 24 E CB 1.007 30.739 29.700 0.055 0.000 1.210 24 E HN 0.226 nan 8.360 nan 0.000 0.411 25 K N 1.022 121.475 120.400 0.088 0.000 2.765 25 K HA 0.212 4.532 4.320 0.000 0.000 0.246 25 K C -0.529 176.180 176.600 0.182 0.000 1.254 25 K CA 0.110 56.471 56.287 0.122 0.000 1.219 25 K CB -0.298 32.255 32.500 0.089 0.000 1.747 25 K HN 0.156 nan 8.250 nan 0.000 0.372 26 S N 1.531 117.374 115.700 0.238 0.000 3.021 26 S HA 0.050 4.520 4.470 0.000 0.000 0.252 26 S C -1.239 173.632 174.600 0.452 0.000 0.996 26 S CA -0.470 57.937 58.200 0.345 0.000 1.084 26 S CB -0.048 63.289 63.200 0.227 0.000 1.021 26 S HN 0.453 nan 8.310 nan 0.000 0.566 27 Y N 3.171 123.594 120.300 0.206 0.000 2.594 27 Y HA 0.400 4.950 4.550 0.000 0.000 0.342 27 Y C 0.085 176.031 175.900 0.076 0.000 1.010 27 Y CA -1.933 56.263 58.100 0.159 0.000 1.270 27 Y CB -0.550 37.988 38.460 0.130 0.000 1.125 27 Y HN 0.277 nan 8.280 nan 0.000 0.513 28 H N 3.614 122.559 119.070 -0.208 0.000 3.362 28 H HA 0.031 4.587 4.556 0.000 0.000 0.248 28 H C 1.521 176.557 175.328 -0.487 0.000 1.276 28 H CA 1.052 56.822 56.048 -0.464 0.000 1.520 28 H CB 0.478 29.989 29.762 -0.419 0.000 1.624 28 H HN 0.772 nan 8.280 nan 0.000 0.502 29 T N 3.150 117.348 114.554 -0.593 0.000 3.118 29 T HA -0.098 4.252 4.350 0.000 0.000 0.269 29 T C 1.583 176.077 174.700 -0.343 0.000 1.166 29 T CA 1.191 62.990 62.100 -0.501 0.000 1.073 29 T CB -0.166 68.496 68.868 -0.344 0.000 0.884 29 T HN 0.519 nan 8.240 nan 0.000 0.550 30 K N 0.024 120.215 120.400 -0.349 0.000 2.334 30 K HA 0.204 4.524 4.320 0.000 0.000 0.195 30 K C 1.907 178.523 176.600 0.027 0.000 1.045 30 K CA 0.450 56.655 56.287 -0.136 0.000 1.004 30 K CB 0.304 32.729 32.500 -0.126 0.000 0.837 30 K HN 0.346 nan 8.250 nan 0.000 0.510 31 K N 0.382 120.863 120.400 0.135 0.000 2.370 31 K HA 0.094 4.414 4.320 0.000 0.000 0.194 31 K C -0.320 176.292 176.600 0.021 0.000 1.070 31 K CA -0.112 56.226 56.287 0.085 0.000 0.998 31 K CB 0.614 33.158 32.500 0.075 0.000 0.911 31 K HN -0.205 nan 8.250 nan 0.000 0.533 32 K N 0.891 121.237 120.400 -0.090 0.000 3.393 32 K HA -0.132 4.188 4.320 0.000 0.000 0.272 32 K C -1.142 175.648 176.600 0.316 0.000 1.004 32 K CA 0.376 56.614 56.287 -0.081 0.000 0.764 32 K CB -2.030 30.505 32.500 0.059 0.000 1.373 32 K HN 0.062 nan 8.250 nan 0.000 0.458 33 V N 0.099 120.223 119.914 0.349 0.000 2.924 33 V HA 0.179 4.299 4.120 0.000 0.000 0.300 33 V C -0.176 176.179 176.094 0.435 0.000 1.227 33 V CA -1.167 61.340 62.300 0.345 0.000 0.954 33 V CB 2.490 34.400 31.823 0.144 0.000 1.055 33 V HN 0.581 nan 8.190 nan 0.000 0.429 34 C N 3.654 123.206 119.300 0.420 0.000 2.463 34 C HA 0.469 4.929 4.460 0.000 0.000 0.380 34 C C 2.061 177.210 174.990 0.265 0.000 1.264 34 C CA 0.553 59.797 59.018 0.376 0.000 2.161 34 C CB 0.993 28.914 27.740 0.303 0.000 2.515 34 C HN 1.161 nan 8.230 nan 0.000 0.565 35 S N 3.169 119.036 115.700 0.277 0.000 2.470 35 S HA -0.045 4.425 4.470 0.000 0.000 0.225 35 S C 1.601 176.303 174.600 0.171 0.000 1.006 35 S CA 1.298 59.629 58.200 0.218 0.000 0.934 35 S CB -0.124 63.213 63.200 0.227 0.000 0.778 35 S HN 0.777 nan 8.310 nan 0.000 0.517 36 S N 0.766 116.561 115.700 0.158 0.000 2.346 36 S HA 0.001 4.471 4.470 0.000 0.000 0.204 36 S C 2.184 176.844 174.600 0.100 0.000 1.008 36 S CA 0.770 59.038 58.200 0.113 0.000 0.925 36 S CB -0.637 62.617 63.200 0.089 0.000 0.903 36 S HN 0.866 nan 8.310 nan 0.000 0.537 37 C N 1.198 120.558 119.300 0.099 0.000 2.500 37 C HA 0.497 4.957 4.460 0.000 0.000 0.273 37 C C 1.914 176.966 174.990 0.104 0.000 1.428 37 C CA 0.261 59.327 59.018 0.080 0.000 1.766 37 C CB -1.036 26.745 27.740 0.068 0.000 1.817 37 C HN 0.847 nan 8.230 nan 0.000 0.543 38 G N -0.074 108.811 108.800 0.140 0.000 2.184 38 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 38 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 38 G C -0.027 174.939 174.900 0.111 0.000 0.975 38 G CA 0.261 45.435 45.100 0.124 0.000 0.642 38 G HN 0.960 nan 8.290 nan 0.000 0.536 39 F N 1.470 121.422 119.950 0.003 0.000 2.623 39 F HA 0.356 4.883 4.527 0.000 0.000 0.386 39 F C 1.550 177.349 175.800 -0.002 0.000 1.068 39 F CA 1.859 59.835 58.000 -0.040 0.000 1.265 39 F CB 0.431 39.354 39.000 -0.128 0.000 1.026 39 F HN 1.199 nan 8.300 nan 0.000 0.568 40 G N 4.384 112.666 108.800 -0.864 0.000 2.232 40 G HA2 -0.345 3.615 3.960 0.000 0.000 0.226 40 G HA3 -0.345 3.615 3.960 0.000 0.000 0.226 40 G C 0.957 175.723 174.900 -0.224 0.000 0.996 40 G CA 0.459 45.213 45.100 -0.578 0.000 0.626 40 G HN 0.842 nan 8.290 nan 0.000 0.509 41 K N -0.339 119.981 120.400 -0.134 0.000 2.362 41 K HA 0.493 4.813 4.320 0.000 0.000 0.203 41 K C 0.817 177.389 176.600 -0.048 0.000 1.198 41 K CA 0.979 57.235 56.287 -0.052 0.000 0.908 41 K CB 0.561 33.066 32.500 0.008 0.000 1.236 41 K HN 0.327 nan 8.250 nan 0.000 0.487 42 S N -0.885 114.789 115.700 -0.043 0.000 2.542 42 S HA 0.585 5.055 4.470 0.000 0.000 0.293 42 S C 0.173 174.753 174.600 -0.034 0.000 1.089 42 S CA -0.370 57.812 58.200 -0.030 0.000 0.961 42 S CB 1.798 64.991 63.200 -0.012 0.000 1.062 42 S HN 0.322 nan 8.310 nan 0.000 0.483 43 A N 3.741 126.544 122.820 -0.027 0.000 2.066 43 A HA 0.201 4.521 4.320 0.000 0.000 0.218 43 A C 0.569 178.154 177.584 0.003 0.000 1.157 43 A CA 0.837 52.867 52.037 -0.011 0.000 0.670 43 A CB -0.215 18.778 19.000 -0.012 0.000 0.804 43 A HN 0.734 nan 8.150 nan 0.000 0.453 44 K N 1.129 121.521 120.400 -0.012 0.000 2.201 44 K HA 0.330 4.650 4.320 0.000 0.000 0.278 44 K C -0.311 176.274 176.600 -0.024 0.000 1.027 44 K CA -0.810 55.464 56.287 -0.022 0.000 0.909 44 K CB 0.890 33.365 32.500 -0.042 0.000 1.062 44 K HN 0.097 nan 8.250 nan 0.000 0.465 45 R N 2.588 123.075 120.500 -0.023 0.000 2.523 45 R HA -0.081 4.259 4.340 0.000 0.000 0.281 45 R C 0.346 176.605 176.300 -0.068 0.000 0.969 45 R CA 0.336 56.421 56.100 -0.024 0.000 1.093 45 R CB 0.037 30.317 30.300 -0.034 0.000 0.917 45 R HN 0.632 nan 8.270 nan 0.000 0.408 46 R N 2.378 122.850 120.500 -0.047 0.000 2.449 46 R HA -0.032 4.308 4.340 0.000 0.000 0.296 46 R C -0.829 175.363 176.300 -0.180 0.000 1.047 46 R CA 0.376 56.416 56.100 -0.099 0.000 1.018 46 R CB 0.335 30.656 30.300 0.036 0.000 0.962 46 R HN 0.620 nan 8.270 nan 0.000 0.428 47 D N 3.240 123.398 120.400 -0.404 0.000 2.927 47 D HA 0.261 4.901 4.640 0.000 0.000 0.219 47 D C -1.950 173.890 176.300 -0.766 0.000 1.248 47 D CA -0.378 53.378 54.000 -0.407 0.000 0.861 47 D CB 0.837 41.480 40.800 -0.261 0.000 1.677 47 D HN 0.436 nan 8.370 nan 0.000 0.511 48 Y N 1.295 121.343 120.300 -0.419 0.000 2.499 48 Y HA 0.308 4.858 4.550 0.000 0.000 0.347 48 Y C 1.081 176.645 175.900 -0.560 0.000 0.987 48 Y CA -0.824 56.905 58.100 -0.617 0.000 1.044 48 Y CB 2.218 39.879 38.460 -1.332 0.000 1.245 48 Y HN 0.336 nan 8.280 nan 0.000 0.461 49 E N 2.239 122.327 120.200 -0.187 0.000 2.478 49 E HA -0.093 4.257 4.350 0.000 0.000 0.198 49 E C 0.920 177.529 176.600 0.015 0.000 1.046 49 E CA 0.531 56.892 56.400 -0.065 0.000 0.870 49 E CB 0.023 29.744 29.700 0.035 0.000 0.818 49 E HN 0.773 nan 8.360 nan 0.000 0.527 50 W N -0.184 121.183 121.300 0.111 0.000 3.330 50 W HA 0.240 4.900 4.660 0.000 0.000 0.348 50 W C 0.599 177.152 176.519 0.057 0.000 1.205 50 W CA -0.351 57.033 57.345 0.065 0.000 1.841 50 W CB -0.335 29.149 29.460 0.040 0.000 1.084 50 W HN -0.029 nan 8.180 nan 0.000 0.665 51 Q N 1.851 121.599 119.800 -0.087 0.000 2.482 51 Q HA -0.004 4.336 4.340 0.000 0.000 0.209 51 Q C 0.813 176.838 176.000 0.042 0.000 0.961 51 Q CA 0.815 56.592 55.803 -0.044 0.000 0.945 51 Q CB 0.304 28.933 28.738 -0.183 0.000 1.012 51 Q HN 0.234 nan 8.270 nan 0.000 0.515 52 S N -1.436 114.302 115.700 0.063 0.000 2.638 52 S HA 0.432 4.902 4.470 0.000 0.000 0.274 52 S C -0.687 173.961 174.600 0.081 0.000 1.157 52 S CA -1.184 57.050 58.200 0.057 0.000 0.826 52 S CB 1.830 65.043 63.200 0.022 0.000 1.139 52 S HN -0.190 nan 8.310 nan 0.000 0.474 53 K N 0.339 120.776 120.400 0.062 0.000 2.285 53 K HA 0.364 4.684 4.320 0.000 0.000 0.255 53 K C 1.686 178.321 176.600 0.060 0.000 1.000 53 K CA 0.503 56.827 56.287 0.061 0.000 0.887 53 K CB 0.042 32.568 32.500 0.042 0.000 0.997 53 K HN 0.802 nan 8.250 nan 0.000 0.510 54 A N 1.248 124.102 122.820 0.057 0.000 1.845 54 A HA -0.068 4.252 4.320 0.000 0.000 0.215 54 A C 1.494 179.100 177.584 0.038 0.000 1.195 54 A CA 1.949 54.018 52.037 0.053 0.000 0.616 54 A CB -0.801 18.227 19.000 0.048 0.000 0.832 54 A HN 0.686 nan 8.150 nan 0.000 0.443 55 G N -0.255 108.563 108.800 0.030 0.000 3.581 55 G HA2 0.455 4.415 3.960 0.000 0.000 0.255 55 G HA3 0.455 4.415 3.960 0.000 0.000 0.255 55 G C -0.090 174.821 174.900 0.019 0.000 1.121 55 G CA 0.353 45.466 45.100 0.022 0.000 1.739 55 G HN 0.590 nan 8.290 nan 0.000 0.646 56 E N 0.000 120.212 120.200 0.020 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 0.015 0.000 0.000 56 E CB 0.000 29.710 29.700 0.017 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000