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 2qtx_1_F DATA FIRST_RESID 16 DATA SEQUENCE NFEYARRLNG KKVKIFLRNG EVLDAEVTGV SNYEIMVKVG DRNLLVFKHA DATA SEQUENCE IDYIEY 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 16 N HA 0.000 nan 4.740 nan 0.000 0.220 16 N C 0.000 175.535 175.510 0.042 0.000 1.280 16 N CA 0.000 53.062 53.050 0.020 0.000 0.885 16 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 17 F N 4.385 124.287 119.950 -0.080 0.000 2.578 17 F HA 0.219 4.746 4.527 -0.000 0.000 0.381 17 F C 0.630 176.348 175.800 -0.137 0.000 1.069 17 F CA -0.375 57.550 58.000 -0.124 0.000 1.231 17 F CB 0.466 39.381 39.000 -0.141 0.000 1.086 17 F HN 0.101 nan 8.300 nan 0.000 0.564 18 E N 4.591 124.301 120.200 -0.816 0.000 2.343 18 E HA 0.174 4.524 4.350 -0.000 0.000 0.278 18 E C -0.907 175.204 176.600 -0.814 0.000 0.910 18 E CA -0.725 55.207 56.400 -0.780 0.000 0.757 18 E CB 0.781 30.290 29.700 -0.318 0.000 1.218 18 E HN 0.583 nan 8.360 nan 0.000 0.435 19 Y N 1.416 121.374 120.300 -0.569 0.000 2.373 19 Y HA -0.025 4.525 4.550 -0.000 0.000 0.293 19 Y C 2.540 178.299 175.900 -0.234 0.000 1.129 19 Y CA 1.459 59.356 58.100 -0.338 0.000 1.226 19 Y CB -0.148 38.161 38.460 -0.251 0.000 1.000 19 Y HN 0.805 nan 8.280 nan 0.000 0.549 20 A N 0.556 123.337 122.820 -0.065 0.000 1.986 20 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 20 A C 2.234 179.771 177.584 -0.078 0.000 1.171 20 A CA 1.700 53.697 52.037 -0.066 0.000 0.640 20 A CB -0.552 18.415 19.000 -0.054 0.000 0.811 20 A HN 0.431 nan 8.150 nan 0.000 0.451 21 R N -0.799 119.645 120.500 -0.093 0.000 2.096 21 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 21 R C 2.214 178.481 176.300 -0.055 0.000 1.127 21 R CA 1.459 57.517 56.100 -0.070 0.000 0.968 21 R CB -0.267 29.993 30.300 -0.067 0.000 0.861 21 R HN 0.500 nan 8.270 nan 0.000 0.440 22 R N 0.511 120.975 120.500 -0.060 0.000 2.285 22 R HA -0.035 4.305 4.340 -0.000 0.000 0.213 22 R C 1.839 178.098 176.300 -0.068 0.000 1.068 22 R CA 0.711 56.782 56.100 -0.047 0.000 1.004 22 R CB -0.105 30.177 30.300 -0.031 0.000 0.873 22 R HN 0.243 nan 8.270 nan 0.000 0.467 23 L N 0.320 121.491 121.223 -0.087 0.000 2.492 23 L HA 0.005 4.345 4.340 -0.000 0.000 0.223 23 L C 0.624 177.475 176.870 -0.033 0.000 1.132 23 L CA -0.218 54.578 54.840 -0.074 0.000 0.850 23 L CB -0.471 41.543 42.059 -0.076 0.000 0.966 23 L HN 0.091 nan 8.230 nan 0.000 0.454 24 N N 1.341 120.021 118.700 -0.033 0.000 2.301 24 N HA 0.002 4.742 4.740 -0.000 0.000 0.267 24 N C 1.146 176.649 175.510 -0.012 0.000 1.304 24 N CA 1.378 54.414 53.050 -0.023 0.000 0.851 24 N CB 0.685 39.158 38.487 -0.024 0.000 1.070 24 N HN 0.354 nan 8.380 nan 0.000 0.483 25 G N 2.174 110.969 108.800 -0.008 0.000 2.199 25 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 25 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 25 G C 0.065 174.970 174.900 0.008 0.000 0.982 25 G CA 0.287 45.386 45.100 -0.001 0.000 0.632 25 G HN 0.611 nan 8.290 nan 0.000 0.529 26 K N 0.419 120.827 120.400 0.013 0.000 2.095 26 K HA 0.509 4.829 4.320 -0.000 0.000 0.252 26 K C 0.138 176.757 176.600 0.033 0.000 0.977 26 K CA -0.633 55.673 56.287 0.032 0.000 0.900 26 K CB 1.140 33.670 32.500 0.051 0.000 1.060 26 K HN 0.071 nan 8.250 nan 0.000 0.449 27 K N 1.827 122.251 120.400 0.041 0.000 2.258 27 K HA 0.217 4.537 4.320 -0.000 0.000 0.284 27 K C -0.336 176.301 176.600 0.062 0.000 1.051 27 K CA -0.443 55.866 56.287 0.036 0.000 0.923 27 K CB 0.991 33.508 32.500 0.028 0.000 1.046 27 K HN 0.394 nan 8.250 nan 0.000 0.474 28 V N -0.538 119.407 119.914 0.052 0.000 3.130 28 V HA 0.531 4.651 4.120 -0.000 0.000 0.310 28 V C -1.087 175.029 176.094 0.036 0.000 1.158 28 V CA -1.198 61.153 62.300 0.084 0.000 1.029 28 V CB 1.977 33.862 31.823 0.103 0.000 1.057 28 V HN 0.587 nan 8.190 nan 0.000 0.436 29 K N 2.159 122.596 120.400 0.062 0.000 2.265 29 K HA 0.666 4.986 4.320 -0.000 0.000 0.267 29 K C -1.189 175.353 176.600 -0.096 0.000 0.994 29 K CA -0.457 55.788 56.287 -0.069 0.000 0.860 29 K CB 1.741 34.222 32.500 -0.031 0.000 1.099 29 K HN 0.668 nan 8.250 nan 0.000 0.448 30 I N 4.447 124.869 120.570 -0.246 0.000 2.312 30 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 30 I C -0.662 175.234 176.117 -0.369 0.000 1.008 30 I CA -0.673 60.526 61.300 -0.169 0.000 1.226 30 I CB 0.578 38.517 38.000 -0.101 0.000 1.371 30 I HN 0.406 nan 8.210 nan 0.000 0.468 31 F N 6.927 126.719 119.950 -0.262 0.000 2.335 31 F HA 0.373 4.900 4.527 -0.000 0.000 0.365 31 F C 0.443 176.080 175.800 -0.271 0.000 1.122 31 F CA -0.498 57.279 58.000 -0.371 0.000 1.151 31 F CB 0.421 38.910 39.000 -0.851 0.000 1.282 31 F HN 0.221 nan 8.300 nan 0.000 0.513 32 L N 3.752 124.939 121.223 -0.060 0.000 2.472 32 L HA 0.282 4.622 4.340 -0.000 0.000 0.260 32 L C 1.879 178.755 176.870 0.010 0.000 1.209 32 L CA -0.479 54.349 54.840 -0.020 0.000 0.817 32 L CB 0.692 42.737 42.059 -0.023 0.000 1.106 32 L HN 0.623 nan 8.230 nan 0.000 0.479 33 R N 0.727 121.246 120.500 0.033 0.000 2.280 33 R HA -0.089 4.251 4.340 -0.000 0.000 0.207 33 R C 1.028 177.352 176.300 0.040 0.000 1.043 33 R CA 1.172 57.299 56.100 0.045 0.000 1.006 33 R CB -0.421 29.916 30.300 0.063 0.000 0.885 33 R HN 0.768 nan 8.270 nan 0.000 0.467 34 N N 0.085 118.805 118.700 0.033 0.000 2.336 34 N HA 0.057 4.797 4.740 -0.000 0.000 0.189 34 N C 1.043 176.570 175.510 0.027 0.000 1.113 34 N CA 0.859 53.926 53.050 0.028 0.000 0.858 34 N CB 0.898 39.399 38.487 0.024 0.000 0.970 34 N HN 0.422 nan 8.380 nan 0.000 0.471 35 G N -0.104 108.715 108.800 0.031 0.000 2.253 35 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.209 35 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.209 35 G C -0.285 174.629 174.900 0.023 0.000 0.997 35 G CA -0.117 45.008 45.100 0.041 0.000 0.640 35 G HN 0.438 nan 8.290 nan 0.000 0.496 36 E N 0.063 120.259 120.200 -0.006 0.000 2.408 36 E HA 0.468 4.818 4.350 -0.000 0.000 0.259 36 E C -0.122 176.413 176.600 -0.109 0.000 1.110 36 E CA 0.131 56.505 56.400 -0.043 0.000 0.929 36 E CB 1.682 31.357 29.700 -0.042 0.000 0.971 36 E HN 0.189 nan 8.360 nan 0.000 0.438 37 V N 3.010 122.820 119.914 -0.174 0.000 2.735 37 V HA 0.356 4.476 4.120 -0.000 0.000 0.310 37 V C -0.473 175.455 176.094 -0.278 0.000 1.061 37 V CA -0.775 61.305 62.300 -0.367 0.000 0.913 37 V CB 1.525 33.065 31.823 -0.473 0.000 1.005 37 V HN 0.459 nan 8.190 nan 0.000 0.428 38 L N 3.109 124.147 121.223 -0.309 0.000 2.343 38 L HA 0.512 4.852 4.340 -0.000 0.000 0.278 38 L C -0.889 175.874 176.870 -0.178 0.000 0.996 38 L CA -0.653 54.072 54.840 -0.191 0.000 0.831 38 L CB 1.780 43.754 42.059 -0.140 0.000 1.232 38 L HN 0.555 nan 8.230 nan 0.000 0.413 39 D N 3.898 124.220 120.400 -0.130 0.000 2.344 39 D HA 0.451 5.091 4.640 -0.000 0.000 0.253 39 D C -0.083 176.180 176.300 -0.061 0.000 1.255 39 D CA 0.407 54.355 54.000 -0.087 0.000 0.894 39 D CB 1.438 42.200 40.800 -0.063 0.000 1.067 39 D HN 0.540 nan 8.370 nan 0.000 0.492 40 A N 2.626 125.417 122.820 -0.049 0.000 2.498 40 A HA 0.508 4.828 4.320 -0.000 0.000 0.298 40 A C -0.505 177.067 177.584 -0.020 0.000 1.075 40 A CA -0.789 51.224 52.037 -0.039 0.000 0.714 40 A CB 1.851 20.822 19.000 -0.049 0.000 1.299 40 A HN 0.384 nan 8.150 nan 0.000 0.407 41 E N 1.661 121.849 120.200 -0.020 0.000 2.113 41 E HA 0.476 4.826 4.350 -0.000 0.000 0.273 41 E C -1.137 175.452 176.600 -0.018 0.000 0.924 41 E CA -0.468 55.925 56.400 -0.012 0.000 0.764 41 E CB 1.295 30.989 29.700 -0.011 0.000 1.104 41 E HN 0.440 nan 8.360 nan 0.000 0.406 42 V N 4.540 124.446 119.914 -0.013 0.000 2.479 42 V HA 0.024 4.144 4.120 -0.000 0.000 0.281 42 V C 1.345 177.426 176.094 -0.022 0.000 1.031 42 V CA 0.633 62.921 62.300 -0.020 0.000 1.038 42 V CB 0.785 32.598 31.823 -0.017 0.000 0.981 42 V HN 0.869 nan 8.190 nan 0.000 0.478 43 T N 0.387 114.924 114.554 -0.029 0.000 3.003 43 T HA 0.482 4.832 4.350 -0.000 0.000 0.261 43 T C 0.559 175.241 174.700 -0.030 0.000 1.003 43 T CA 0.366 62.450 62.100 -0.027 0.000 0.917 43 T CB 0.592 69.444 68.868 -0.028 0.000 1.084 43 T HN 1.078 nan 8.240 nan 0.000 0.522 44 G N 0.201 108.979 108.800 -0.036 0.000 2.655 44 G HA2 0.515 4.475 3.960 -0.000 0.000 0.296 44 G HA3 0.515 4.475 3.960 -0.000 0.000 0.296 44 G C -2.096 172.776 174.900 -0.046 0.000 1.485 44 G CA -0.564 44.513 45.100 -0.039 0.000 0.869 44 G HN 0.301 nan 8.290 nan 0.000 0.540 45 V N 1.318 121.205 119.914 -0.044 0.000 2.612 45 V HA 0.759 4.879 4.120 -0.000 0.000 0.301 45 V C 0.290 176.352 176.094 -0.052 0.000 1.059 45 V CA -0.273 61.997 62.300 -0.051 0.000 0.886 45 V CB 1.239 33.031 31.823 -0.052 0.000 1.007 45 V HN 1.315 nan 8.190 nan 0.000 0.426 46 S N 3.103 118.772 115.700 -0.053 0.000 2.801 46 S HA 0.497 4.967 4.470 -0.000 0.000 0.312 46 S C 0.769 175.310 174.600 -0.099 0.000 1.112 46 S CA -0.637 57.529 58.200 -0.058 0.000 0.943 46 S CB 1.346 64.531 63.200 -0.026 0.000 1.269 46 S HN 0.457 nan 8.310 nan 0.000 0.558 47 N N 0.247 118.847 118.700 -0.167 0.000 2.069 47 N HA -0.051 4.689 4.740 -0.000 0.000 0.191 47 N C 0.785 176.043 175.510 -0.420 0.000 1.031 47 N CA 1.823 54.645 53.050 -0.381 0.000 0.852 47 N CB -0.657 37.460 38.487 -0.617 0.000 1.018 47 N HN 0.698 nan 8.380 nan 0.000 0.423 48 Y N -0.155 120.178 120.300 0.056 0.000 2.481 48 Y HA 0.376 4.926 4.550 -0.000 0.000 0.247 48 Y C -0.144 175.806 175.900 0.083 0.000 1.151 48 Y CA -0.334 57.827 58.100 0.102 0.000 1.238 48 Y CB 0.513 39.077 38.460 0.173 0.000 1.179 48 Y HN -0.040 nan 8.280 nan 0.000 0.524 49 E N 0.359 120.619 120.200 0.100 0.000 2.343 49 E HA 0.648 4.998 4.350 -0.000 0.000 0.270 49 E C -1.240 175.315 176.600 -0.074 0.000 0.895 49 E CA -0.749 55.624 56.400 -0.045 0.000 0.767 49 E CB 2.784 32.411 29.700 -0.122 0.000 1.248 49 E HN -0.050 nan 8.360 nan 0.000 0.440 50 I N 2.238 122.739 120.570 -0.116 0.000 2.466 50 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 50 I C -0.786 175.263 176.117 -0.112 0.000 1.026 50 I CA -1.018 60.228 61.300 -0.090 0.000 1.078 50 I CB 1.298 39.260 38.000 -0.064 0.000 1.249 50 I HN 0.336 nan 8.210 nan 0.000 0.429 51 M N 7.103 126.649 119.600 -0.090 0.000 2.209 51 M HA 0.543 5.023 4.480 -0.000 0.000 0.355 51 M C -0.330 175.931 176.300 -0.066 0.000 1.171 51 M CA -0.751 54.496 55.300 -0.087 0.000 1.069 51 M CB 1.280 33.836 32.600 -0.073 0.000 1.622 51 M HN 0.431 nan 8.290 nan 0.000 0.459 52 V N 0.849 120.723 119.914 -0.066 0.000 3.007 52 V HA 0.681 4.801 4.120 -0.000 0.000 0.311 52 V C -0.821 175.245 176.094 -0.047 0.000 1.120 52 V CA -1.090 61.179 62.300 -0.052 0.000 0.980 52 V CB 2.648 34.438 31.823 -0.054 0.000 1.033 52 V HN 0.828 nan 8.190 nan 0.000 0.429 53 K N 2.084 122.462 120.400 -0.037 0.000 2.265 53 K HA 0.734 5.054 4.320 -0.000 0.000 0.267 53 K C -1.307 175.272 176.600 -0.034 0.000 0.994 53 K CA -0.597 55.670 56.287 -0.033 0.000 0.860 53 K CB 2.017 34.502 32.500 -0.026 0.000 1.099 53 K HN 0.661 nan 8.250 nan 0.000 0.448 54 V N 3.840 123.732 119.914 -0.037 0.000 2.293 54 V HA 0.305 4.425 4.120 -0.000 0.000 0.275 54 V C 0.967 177.042 176.094 -0.031 0.000 1.021 54 V CA -0.025 62.252 62.300 -0.038 0.000 0.815 54 V CB 0.183 31.979 31.823 -0.047 0.000 1.025 54 V HN 1.151 nan 8.190 nan 0.000 0.448 55 G N 5.335 114.119 108.800 -0.027 0.000 2.634 55 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.318 55 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.318 55 G C 0.677 175.566 174.900 -0.020 0.000 1.207 55 G CA 0.720 45.807 45.100 -0.021 0.000 0.987 55 G HN 0.851 nan 8.290 nan 0.000 0.547 56 D N 1.683 122.072 120.400 -0.018 0.000 2.339 56 D HA 0.099 4.739 4.640 -0.000 0.000 0.217 56 D C 1.155 177.444 176.300 -0.019 0.000 1.050 56 D CA 0.359 54.349 54.000 -0.017 0.000 0.856 56 D CB -0.098 40.693 40.800 -0.014 0.000 0.922 56 D HN 0.714 nan 8.370 nan 0.000 0.518 57 R N 0.562 121.049 120.500 -0.022 0.000 2.428 57 R HA 0.443 4.783 4.340 -0.000 0.000 0.294 57 R C -0.372 175.910 176.300 -0.030 0.000 1.000 57 R CA -0.683 55.402 56.100 -0.025 0.000 0.960 57 R CB 0.747 31.031 30.300 -0.027 0.000 1.076 57 R HN -0.107 nan 8.270 nan 0.000 0.475 58 N N 3.293 121.975 118.700 -0.030 0.000 2.444 58 N HA 0.308 5.048 4.740 -0.000 0.000 0.262 58 N C -0.848 174.635 175.510 -0.046 0.000 0.974 58 N CA -0.316 52.712 53.050 -0.037 0.000 0.933 58 N CB 1.546 40.013 38.487 -0.033 0.000 1.137 58 N HN 0.337 nan 8.380 nan 0.000 0.498 59 L N 1.519 122.707 121.223 -0.059 0.000 2.346 59 L HA 0.558 4.898 4.340 -0.000 0.000 0.274 59 L C -0.090 176.715 176.870 -0.109 0.000 1.007 59 L CA -0.888 53.907 54.840 -0.076 0.000 0.818 59 L CB 2.358 44.373 42.059 -0.072 0.000 1.284 59 L HN 0.236 nan 8.230 nan 0.000 0.424 60 L N 3.425 124.558 121.223 -0.150 0.000 2.265 60 L HA 0.525 4.865 4.340 -0.000 0.000 0.289 60 L C -0.977 175.695 176.870 -0.331 0.000 1.033 60 L CA -0.561 54.128 54.840 -0.251 0.000 0.814 60 L CB 1.395 43.274 42.059 -0.300 0.000 1.203 60 L HN 0.337 nan 8.230 nan 0.000 0.423 61 V N 5.413 125.148 119.914 -0.299 0.000 2.370 61 V HA 0.310 4.430 4.120 -0.000 0.000 0.283 61 V C -0.164 175.736 176.094 -0.324 0.000 1.023 61 V CA -0.455 61.696 62.300 -0.249 0.000 0.857 61 V CB 1.184 32.929 31.823 -0.129 0.000 0.985 61 V HN 0.458 nan 8.190 nan 0.000 0.443 62 F N 3.679 123.518 119.950 -0.186 0.000 2.456 62 F HA 0.293 4.820 4.527 0.000 0.000 0.358 62 F C 1.606 177.199 175.800 -0.345 0.000 1.095 62 F CA -0.240 57.540 58.000 -0.367 0.000 1.216 62 F CB 0.744 39.247 39.000 -0.829 0.000 1.125 62 F HN 0.468 nan 8.300 nan 0.000 0.549 63 K N 1.789 122.180 120.400 -0.015 0.000 2.152 63 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 63 K C 1.944 178.582 176.600 0.064 0.000 1.048 63 K CA 1.660 57.968 56.287 0.035 0.000 0.933 63 K CB -0.352 32.208 32.500 0.100 0.000 0.721 63 K HN 0.771 nan 8.250 nan 0.000 0.447 64 H N -1.272 117.904 119.070 0.176 0.000 2.521 64 H HA 0.100 4.656 4.556 0.000 0.000 0.286 64 H C 1.459 176.838 175.328 0.085 0.000 1.034 64 H CA 0.849 56.960 56.048 0.105 0.000 1.278 64 H CB 0.081 29.871 29.762 0.046 0.000 1.386 64 H HN 0.137 nan 8.280 nan 0.000 0.567 65 A N 1.410 124.327 122.820 0.161 0.000 2.308 65 A HA 0.279 4.599 4.320 -0.000 0.000 0.217 65 A C 0.968 178.604 177.584 0.087 0.000 1.216 65 A CA -0.386 51.754 52.037 0.172 0.000 0.864 65 A CB 0.005 19.100 19.000 0.159 0.000 0.902 65 A HN 0.245 nan 8.150 nan 0.000 0.499 66 I N -0.014 120.597 120.570 0.069 0.000 2.385 66 I HA 0.216 4.386 4.170 -0.000 0.000 0.294 66 I C 0.221 176.377 176.117 0.066 0.000 0.988 66 I CA -0.629 60.698 61.300 0.046 0.000 1.265 66 I CB 1.509 39.532 38.000 0.038 0.000 1.388 66 I HN 0.042 nan 8.210 nan 0.000 0.480 67 D N 3.775 124.196 120.400 0.034 0.000 2.320 67 D HA 0.046 4.686 4.640 -0.000 0.000 0.228 67 D C -0.458 175.949 176.300 0.177 0.000 0.978 67 D CA 1.669 55.717 54.000 0.079 0.000 0.905 67 D CB 0.261 41.083 40.800 0.038 0.000 1.051 67 D HN 0.525 nan 8.370 nan 0.000 0.471 68 Y N -1.678 118.696 120.300 0.124 0.000 2.670 68 Y HA 0.642 5.192 4.550 -0.000 0.000 0.334 68 Y C -1.346 174.690 175.900 0.226 0.000 1.185 68 Y CA -1.397 56.771 58.100 0.112 0.000 1.053 68 Y CB 1.133 39.602 38.460 0.016 0.000 1.298 68 Y HN -0.303 nan 8.280 nan 0.000 0.459 69 I N 1.552 122.374 120.570 0.420 0.000 2.533 69 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 69 I C -1.078 175.305 176.117 0.445 0.000 1.056 69 I CA -0.773 60.754 61.300 0.378 0.000 1.057 69 I CB 2.270 40.415 38.000 0.242 0.000 1.240 69 I HN 0.764 nan 8.210 nan 0.000 0.423 70 E N 6.655 127.118 120.200 0.438 0.000 2.151 70 E HA 0.448 4.798 4.350 -0.000 0.000 0.275 70 E C -1.658 175.080 176.600 0.231 0.000 0.936 70 E CA -0.454 56.115 56.400 0.282 0.000 0.777 70 E CB 1.177 31.070 29.700 0.321 0.000 1.108 70 E HN 0.493 nan 8.360 nan 0.000 0.401 71 Y N 0.000 120.358 120.300 0.097 0.000 0.000 71 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 71 Y CA 0.000 58.140 58.100 0.066 0.000 0.000 71 Y CB 0.000 38.494 38.460 0.057 0.000 0.000 71 Y HN 0.000 nan 8.280 nan 0.000 0.000