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 2h4o_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASKKVHQINV KGFFDXDVXE VTEQTKEAEY TYDFKEILSE FNGKNVSITV DATA SEQUENCE KEENELPVKG VE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.001 19.000 0.001 0.000 0.831 3 S N 1.695 117.397 115.700 0.004 0.000 2.549 3 S HA 0.467 4.937 4.470 -0.000 0.000 0.286 3 S C -0.037 174.567 174.600 0.008 0.000 1.314 3 S CA 0.818 59.022 58.200 0.005 0.000 1.062 3 S CB 0.385 63.588 63.200 0.004 0.000 0.865 3 S HN 0.758 nan 8.310 nan 0.000 0.498 4 K N 0.810 121.216 120.400 0.010 0.000 2.615 4 K HA 0.482 4.801 4.320 -0.000 0.000 0.291 4 K C -1.727 174.885 176.600 0.019 0.000 1.017 4 K CA -1.185 55.111 56.287 0.014 0.000 0.882 4 K CB 1.279 33.788 32.500 0.015 0.000 1.522 4 K HN 0.379 nan 8.250 nan 0.000 0.412 5 K N 1.852 122.267 120.400 0.026 0.000 2.394 5 K HA 0.374 4.694 4.320 -0.000 0.000 0.260 5 K C -1.556 175.077 176.600 0.056 0.000 0.967 5 K CA -0.758 55.550 56.287 0.034 0.000 0.855 5 K CB 1.982 34.498 32.500 0.027 0.000 1.101 5 K HN 0.508 nan 8.250 nan 0.000 0.433 6 V N 4.619 124.572 119.914 0.066 0.000 2.483 6 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 6 V C -1.674 174.513 176.094 0.154 0.000 1.035 6 V CA -0.383 61.971 62.300 0.088 0.000 0.896 6 V CB 1.362 33.215 31.823 0.051 0.000 0.986 6 V HN 0.952 nan 8.190 nan 0.000 0.447 7 H N 4.891 124.006 119.070 0.076 0.000 2.823 7 H HA 0.613 5.170 4.556 0.000 0.000 0.332 7 H C -0.844 174.589 175.328 0.175 0.000 0.980 7 H CA -0.220 55.893 56.048 0.107 0.000 1.286 7 H CB 1.472 31.299 29.762 0.108 0.000 1.541 7 H HN 0.814 nan 8.280 nan 0.000 0.521 8 Q N 5.256 124.945 119.800 -0.186 0.000 2.359 8 Q HA 0.457 4.797 4.340 -0.000 0.000 0.274 8 Q C -1.649 174.252 176.000 -0.166 0.000 1.074 8 Q CA -1.062 54.628 55.803 -0.189 0.000 0.810 8 Q CB 1.841 30.523 28.738 -0.093 0.000 1.342 8 Q HN 0.594 nan 8.270 nan 0.000 0.427 9 I N 3.202 123.704 120.570 -0.113 0.000 2.406 9 I HA 0.377 4.546 4.170 -0.000 0.000 0.290 9 I C -1.029 175.046 176.117 -0.071 0.000 0.999 9 I CA -0.705 60.570 61.300 -0.043 0.000 1.124 9 I CB 1.438 39.496 38.000 0.097 0.000 1.289 9 I HN 0.634 nan 8.210 nan 0.000 0.441 10 N N 5.217 123.868 118.700 -0.082 0.000 2.372 10 N HA 0.657 5.397 4.740 -0.000 0.000 0.291 10 N C -1.038 174.392 175.510 -0.133 0.000 1.024 10 N CA -0.389 52.603 53.050 -0.096 0.000 0.873 10 N CB 2.370 40.804 38.487 -0.089 0.000 1.206 10 N HN 0.200 nan 8.380 nan 0.000 0.486 11 V N 0.980 120.817 119.914 -0.128 0.000 2.524 11 V HA 0.442 4.562 4.120 -0.000 0.000 0.297 11 V C -0.422 175.592 176.094 -0.134 0.000 1.035 11 V CA -0.868 61.330 62.300 -0.171 0.000 0.867 11 V CB 1.515 33.269 31.823 -0.116 0.000 1.004 11 V HN 0.576 nan 8.190 nan 0.000 0.426 12 K N 3.086 123.440 120.400 -0.078 0.000 2.376 12 K HA 0.852 5.172 4.320 -0.000 0.000 0.257 12 K C -0.048 176.594 176.600 0.071 0.000 0.939 12 K CA 0.089 56.362 56.287 -0.025 0.000 0.809 12 K CB 2.019 34.511 32.500 -0.013 0.000 1.121 12 K HN 1.075 nan 8.250 nan 0.000 0.425 13 G N 2.519 111.359 108.800 0.068 0.000 2.317 13 G HA2 0.112 4.072 3.960 -0.000 0.000 0.293 13 G HA3 0.112 4.072 3.960 -0.000 0.000 0.293 13 G C -2.082 172.916 174.900 0.163 0.000 1.287 13 G CA -1.038 44.156 45.100 0.157 0.000 0.850 13 G HN 0.457 nan 8.290 nan 0.000 0.515 14 F N 1.271 121.275 119.950 0.090 0.000 2.472 14 F HA 0.648 5.174 4.527 -0.001 0.000 0.364 14 F C -0.175 175.713 175.800 0.146 0.000 1.090 14 F CA -0.953 57.101 58.000 0.090 0.000 1.188 14 F CB 0.567 39.602 39.000 0.058 0.000 1.105 14 F HN 0.317 nan 8.300 nan 0.000 0.536 15 F N 7.399 126.991 119.950 -0.597 0.000 2.411 15 F HA 0.322 4.849 4.527 -0.001 0.000 0.350 15 F C -0.213 175.353 175.800 -0.390 0.000 1.114 15 F CA -0.596 57.159 58.000 -0.408 0.000 1.135 15 F CB 0.215 38.989 39.000 -0.378 0.000 1.120 15 F HN 0.553 nan 8.300 nan 0.000 0.495 22 V N 1.195 121.301 119.914 0.320 0.000 2.495 22 V HA 0.653 4.773 4.120 -0.000 0.000 0.298 22 V C -0.373 175.900 176.094 0.298 0.000 1.031 22 V CA -0.496 61.977 62.300 0.288 0.000 0.871 22 V CB 1.801 33.728 31.823 0.173 0.000 0.988 22 V HN 0.724 nan 8.190 nan 0.000 0.432 23 T N 3.905 118.622 114.554 0.272 0.000 2.949 23 T HA 0.474 4.823 4.350 -0.000 0.000 0.300 23 T C -0.658 174.178 174.700 0.227 0.000 0.988 23 T CA -0.609 61.619 62.100 0.213 0.000 0.993 23 T CB 0.943 69.898 68.868 0.145 0.000 0.984 23 T HN 0.940 nan 8.240 nan 0.000 0.442 24 E N 3.447 123.790 120.200 0.238 0.000 2.204 24 E HA 0.491 4.840 4.350 -0.000 0.000 0.276 24 E C -0.478 176.226 176.600 0.175 0.000 0.974 24 E CA -1.067 55.469 56.400 0.227 0.000 0.815 24 E CB 1.365 31.232 29.700 0.277 0.000 1.119 24 E HN 0.374 nan 8.360 nan 0.000 0.393 25 Q N 2.656 122.533 119.800 0.128 0.000 2.503 25 Q HA 0.191 4.531 4.340 -0.000 0.000 0.227 25 Q C -0.964 175.093 176.000 0.095 0.000 1.109 25 Q CA -0.148 55.700 55.803 0.075 0.000 0.922 25 Q CB 0.635 29.395 28.738 0.037 0.000 1.249 25 Q HN 0.640 nan 8.270 nan 0.000 0.530 26 T N 1.934 116.570 114.554 0.137 0.000 2.698 26 T HA 0.023 4.373 4.350 -0.000 0.000 0.295 26 T C 1.245 175.994 174.700 0.082 0.000 1.007 26 T CA -0.263 61.931 62.100 0.156 0.000 0.980 26 T CB 0.461 69.510 68.868 0.301 0.000 1.036 26 T HN 0.633 nan 8.240 nan 0.000 0.526 27 K N 0.958 121.406 120.400 0.080 0.000 2.167 27 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 27 K C 1.589 178.209 176.600 0.034 0.000 1.052 27 K CA 1.461 57.777 56.287 0.047 0.000 0.956 27 K CB -0.113 32.414 32.500 0.045 0.000 0.735 27 K HN 0.834 nan 8.250 nan 0.000 0.451 28 E N 0.657 120.889 120.200 0.053 0.000 2.057 28 E HA 0.202 4.552 4.350 -0.000 0.000 0.190 28 E C 0.748 177.326 176.600 -0.036 0.000 0.969 28 E CA 0.390 56.807 56.400 0.029 0.000 0.812 28 E CB 0.063 29.805 29.700 0.070 0.000 0.777 28 E HN 0.281 nan 8.360 nan 0.000 0.455 29 A N 0.717 123.481 122.820 -0.093 0.000 2.564 29 A HA 0.437 4.756 4.320 -0.000 0.000 0.288 29 A C -1.456 175.901 177.584 -0.377 0.000 1.164 29 A CA -0.652 51.202 52.037 -0.306 0.000 0.712 29 A CB 1.688 20.360 19.000 -0.546 0.000 1.303 29 A HN 0.115 nan 8.150 nan 0.000 0.418 30 E N 0.916 120.868 120.200 -0.413 0.000 2.121 30 E HA 0.437 4.787 4.350 -0.000 0.000 0.255 30 E C -1.558 174.826 176.600 -0.360 0.000 0.906 30 E CA -0.229 56.012 56.400 -0.265 0.000 0.745 30 E CB 0.361 29.972 29.700 -0.147 0.000 1.155 30 E HN 0.514 nan 8.360 nan 0.000 0.424 31 Y N 1.414 121.652 120.300 -0.104 0.000 2.346 31 Y HA 0.207 4.757 4.550 -0.000 0.000 0.330 31 Y C 0.680 176.356 175.900 -0.373 0.000 1.178 31 Y CA -0.071 57.864 58.100 -0.274 0.000 1.331 31 Y CB 1.452 39.697 38.460 -0.357 0.000 1.253 31 Y HN 0.182 nan 8.280 nan 0.000 0.529 32 T N 3.374 117.741 114.554 -0.313 0.000 2.847 32 T HA 0.429 4.779 4.350 -0.000 0.000 0.291 32 T C -1.393 173.152 174.700 -0.258 0.000 0.998 32 T CA -0.783 61.193 62.100 -0.206 0.000 0.967 32 T CB 0.014 68.849 68.868 -0.055 0.000 0.954 32 T HN 0.281 nan 8.240 nan 0.000 0.441 33 Y N 2.049 122.443 120.300 0.158 0.000 2.409 33 Y HA 0.419 4.969 4.550 -0.000 0.000 0.339 33 Y C 0.489 176.497 175.900 0.180 0.000 1.033 33 Y CA -1.610 56.583 58.100 0.156 0.000 1.094 33 Y CB 1.054 39.605 38.460 0.152 0.000 1.210 33 Y HN 0.557 nan 8.280 nan 0.000 0.456 34 D N 2.416 123.006 120.400 0.316 0.000 2.359 34 D HA 0.016 4.656 4.640 -0.000 0.000 0.230 34 D C 0.474 176.974 176.300 0.334 0.000 1.118 34 D CA -0.404 53.763 54.000 0.279 0.000 0.844 34 D CB 0.908 41.818 40.800 0.184 0.000 1.059 34 D HN 0.478 nan 8.370 nan 0.000 0.493 35 F N 2.883 122.948 119.950 0.192 0.000 2.202 35 F HA -0.140 4.387 4.527 0.000 0.000 0.301 35 F C 2.141 178.023 175.800 0.136 0.000 1.082 35 F CA 1.140 59.238 58.000 0.163 0.000 1.313 35 F CB -0.094 39.038 39.000 0.220 0.000 1.024 35 F HN 0.379 nan 8.300 nan 0.000 0.495 36 K N -0.026 120.464 120.400 0.149 0.000 1.991 36 K HA -0.262 4.058 4.320 -0.000 0.000 0.212 36 K C 2.137 178.737 176.600 -0.001 0.000 1.049 36 K CA 1.922 58.231 56.287 0.036 0.000 0.932 36 K CB -0.279 32.270 32.500 0.082 0.000 0.717 36 K HN 0.069 nan 8.250 nan 0.000 0.441 37 E N 0.884 121.113 120.200 0.048 0.000 2.058 37 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 37 E C 1.870 178.480 176.600 0.016 0.000 0.997 37 E CA 1.404 57.825 56.400 0.035 0.000 0.801 37 E CB -0.184 29.554 29.700 0.064 0.000 0.746 37 E HN 0.339 nan 8.360 nan 0.000 0.450 38 I N -0.193 120.401 120.570 0.041 0.000 2.118 38 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 38 I C 2.161 178.294 176.117 0.027 0.000 1.070 38 I CA 0.784 62.115 61.300 0.052 0.000 1.327 38 I CB -0.316 37.754 38.000 0.118 0.000 1.034 38 I HN 0.172 nan 8.210 nan 0.000 0.405 39 L N 0.866 121.993 121.223 -0.160 0.000 2.043 39 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 39 L C 2.882 179.760 176.870 0.015 0.000 1.075 39 L CA 2.321 57.063 54.840 -0.162 0.000 0.752 39 L CB -0.878 40.919 42.059 -0.437 0.000 0.891 39 L HN 0.414 nan 8.230 nan 0.000 0.432 40 S N -1.570 114.114 115.700 -0.027 0.000 2.419 40 S HA -0.263 4.207 4.470 -0.000 0.000 0.233 40 S C 1.903 176.480 174.600 -0.039 0.000 1.016 40 S CA 1.213 59.403 58.200 -0.017 0.000 0.974 40 S CB -0.655 62.532 63.200 -0.022 0.000 0.786 40 S HN 0.588 nan 8.310 nan 0.000 0.492 41 E N 0.054 120.192 120.200 -0.103 0.000 2.331 41 E HA -0.105 4.245 4.350 -0.000 0.000 0.199 41 E C 0.710 177.073 176.600 -0.396 0.000 1.008 41 E CA 1.059 57.291 56.400 -0.279 0.000 0.843 41 E CB -0.145 29.315 29.700 -0.401 0.000 0.761 41 E HN 0.793 nan 8.360 nan 0.000 0.507 42 F N -0.265 119.678 119.950 -0.012 0.000 2.720 42 F HA 0.166 4.693 4.527 0.000 0.000 0.301 42 F C 0.702 176.489 175.800 -0.022 0.000 1.103 42 F CA -0.715 57.279 58.000 -0.010 0.000 1.291 42 F CB 0.107 39.086 39.000 -0.035 0.000 1.086 42 F HN -0.159 nan 8.300 nan 0.000 0.592 43 N N 1.063 119.830 118.700 0.113 0.000 2.365 43 N HA 0.242 4.982 4.740 -0.000 0.000 0.265 43 N C 0.902 176.440 175.510 0.047 0.000 1.288 43 N CA 1.539 54.625 53.050 0.060 0.000 0.869 43 N CB 0.389 38.891 38.487 0.024 0.000 1.071 43 N HN 0.462 nan 8.380 nan 0.000 0.480 44 G N 2.046 110.872 108.800 0.045 0.000 2.148 44 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.203 44 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.203 44 G C -0.505 174.420 174.900 0.042 0.000 0.993 44 G CA 0.357 45.477 45.100 0.033 0.000 0.661 44 G HN 0.804 nan 8.290 nan 0.000 0.518 45 K N -0.602 119.836 120.400 0.065 0.000 2.495 45 K HA 0.577 4.897 4.320 -0.000 0.000 0.268 45 K C -0.882 175.753 176.600 0.057 0.000 1.008 45 K CA -1.287 55.041 56.287 0.068 0.000 0.882 45 K CB 0.931 33.493 32.500 0.103 0.000 1.443 45 K HN -0.032 nan 8.250 nan 0.000 0.447 46 N N 1.137 119.863 118.700 0.044 0.000 2.513 46 N HA 0.219 4.959 4.740 -0.000 0.000 0.268 46 N C -0.245 175.273 175.510 0.014 0.000 1.180 46 N CA -0.198 52.865 53.050 0.022 0.000 0.948 46 N CB 1.210 39.706 38.487 0.016 0.000 1.083 46 N HN 0.519 nan 8.380 nan 0.000 0.455 47 V N -1.491 118.407 119.914 -0.026 0.000 3.159 47 V HA 0.676 4.796 4.120 -0.000 0.000 0.308 47 V C -0.453 175.584 176.094 -0.094 0.000 1.190 47 V CA -1.000 61.249 62.300 -0.086 0.000 1.037 47 V CB 2.020 33.751 31.823 -0.153 0.000 1.060 47 V HN 0.512 nan 8.190 nan 0.000 0.437 48 S N 2.759 118.381 115.700 -0.130 0.000 2.530 48 S HA 0.750 5.220 4.470 -0.000 0.000 0.322 48 S C -0.490 174.014 174.600 -0.159 0.000 1.085 48 S CA -0.324 57.806 58.200 -0.118 0.000 1.096 48 S CB 0.797 63.943 63.200 -0.091 0.000 0.988 48 S HN 0.674 nan 8.310 nan 0.000 0.466 49 I N 2.691 123.183 120.570 -0.131 0.000 2.336 49 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 49 I C 0.196 176.257 176.117 -0.093 0.000 0.991 49 I CA -0.083 61.142 61.300 -0.126 0.000 1.227 49 I CB 1.528 39.468 38.000 -0.101 0.000 1.366 49 I HN 0.423 nan 8.210 nan 0.000 0.466 50 T N 5.872 120.368 114.554 -0.096 0.000 2.807 50 T HA 0.533 4.883 4.350 -0.000 0.000 0.279 50 T C -0.515 174.128 174.700 -0.094 0.000 0.993 50 T CA -0.408 61.642 62.100 -0.083 0.000 0.970 50 T CB 1.626 70.446 68.868 -0.079 0.000 0.950 50 T HN 0.197 nan 8.240 nan 0.000 0.441 51 V N 4.803 124.661 119.914 -0.094 0.000 2.380 51 V HA 0.486 4.606 4.120 -0.000 0.000 0.286 51 V C -0.023 176.010 176.094 -0.102 0.000 1.015 51 V CA -0.851 61.374 62.300 -0.126 0.000 0.834 51 V CB 1.457 33.198 31.823 -0.137 0.000 1.009 51 V HN 0.665 nan 8.190 nan 0.000 0.428 52 K N 3.904 124.242 120.400 -0.103 0.000 2.207 52 K HA 0.615 4.935 4.320 -0.000 0.000 0.255 52 K C -0.874 175.681 176.600 -0.074 0.000 0.941 52 K CA -0.513 55.729 56.287 -0.075 0.000 0.825 52 K CB 2.155 34.617 32.500 -0.063 0.000 1.119 52 K HN 0.801 nan 8.250 nan 0.000 0.430 53 E N 4.063 124.231 120.200 -0.053 0.000 2.283 53 E HA 0.119 4.468 4.350 -0.000 0.000 0.258 53 E C -1.549 175.037 176.600 -0.024 0.000 0.893 53 E CA -0.494 55.881 56.400 -0.041 0.000 0.798 53 E CB 1.176 30.852 29.700 -0.040 0.000 1.242 53 E HN 0.675 nan 8.360 nan 0.000 0.414 54 E N 4.148 124.339 120.200 -0.015 0.000 2.187 54 E HA 0.474 4.824 4.350 -0.000 0.000 0.268 54 E C -0.578 176.024 176.600 0.003 0.000 0.896 54 E CA -0.935 55.461 56.400 -0.007 0.000 0.766 54 E CB 1.574 31.269 29.700 -0.008 0.000 1.142 54 E HN 0.317 nan 8.360 nan 0.000 0.408 55 N N 1.900 120.603 118.700 0.004 0.000 2.906 55 N HA 0.294 5.034 4.740 -0.000 0.000 0.327 55 N C -0.391 175.124 175.510 0.009 0.000 1.344 55 N CA -0.800 52.257 53.050 0.010 0.000 0.823 55 N CB 0.834 39.328 38.487 0.012 0.000 1.351 55 N HN 0.516 nan 8.380 nan 0.000 0.604 56 E N 0.576 120.783 120.200 0.011 0.000 2.280 56 E HA 0.386 4.736 4.350 -0.000 0.000 0.264 56 E C -0.330 176.274 176.600 0.007 0.000 1.064 56 E CA -0.534 55.871 56.400 0.009 0.000 0.900 56 E CB 1.326 31.033 29.700 0.011 0.000 1.123 56 E HN 0.312 nan 8.360 nan 0.000 0.418 57 L N 3.140 124.367 121.223 0.006 0.000 2.292 57 L HA 0.257 4.597 4.340 -0.000 0.000 0.284 57 L C -1.779 175.094 176.870 0.005 0.000 1.065 57 L CA -1.856 52.986 54.840 0.004 0.000 0.806 57 L CB 0.870 42.931 42.059 0.003 0.000 1.175 57 L HN 0.188 nan 8.230 nan 0.000 0.431 58 P HA 0.054 nan 4.420 nan 0.000 0.262 58 P C -0.260 177.042 177.300 0.004 0.000 1.199 58 P CA -0.146 62.957 63.100 0.005 0.000 0.763 58 P CB 0.656 32.359 31.700 0.005 0.000 0.790 59 V N 1.763 121.680 119.914 0.004 0.000 3.596 59 V HA 0.387 4.507 4.120 -0.000 0.000 0.288 59 V C 1.295 177.390 176.094 0.003 0.000 1.021 59 V CA 0.233 62.535 62.300 0.003 0.000 1.020 59 V CB 0.639 32.464 31.823 0.004 0.000 1.243 59 V HN 0.739 nan 8.190 nan 0.000 0.433 60 K N -0.947 119.454 120.400 0.003 0.000 2.608 60 K HA 0.474 4.794 4.320 -0.000 0.000 0.214 60 K C 0.226 176.827 176.600 0.002 0.000 1.469 60 K CA 0.354 56.642 56.287 0.002 0.000 1.012 60 K CB 0.900 33.401 32.500 0.002 0.000 1.211 60 K HN 1.250 nan 8.250 nan 0.000 0.627 61 G N 1.256 110.058 108.800 0.002 0.000 2.760 61 G HA2 0.527 4.486 3.960 -0.000 0.000 0.296 61 G HA3 0.527 4.486 3.960 -0.000 0.000 0.296 61 G C -1.575 173.326 174.900 0.002 0.000 1.427 61 G CA -0.489 44.612 45.100 0.002 0.000 1.109 61 G HN 0.000 nan 8.290 nan 0.000 0.553 62 V N 1.290 121.206 119.914 0.002 0.000 2.962 62 V HA 0.841 4.961 4.120 -0.000 0.000 0.313 62 V C -0.647 175.448 176.094 0.002 0.000 1.099 62 V CA -0.931 61.370 62.300 0.002 0.000 0.971 62 V CB 2.120 33.945 31.823 0.002 0.000 1.028 62 V HN 0.813 nan 8.190 nan 0.000 0.430 63 E N 0.000 120.201 120.200 0.002 0.000 0.000 63 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 63 E CA 0.000 56.401 56.400 0.002 0.000 0.000 63 E CB 0.000 29.701 29.700 0.001 0.000 0.000 63 E HN 0.000 nan 8.360 nan 0.000 0.000