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_D 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 0.000 175.550 175.510 0.067 0.000 1.280 16 N CA 0.000 53.065 53.050 0.025 0.000 0.885 16 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 17 F N 3.754 123.641 119.950 -0.105 0.000 2.471 17 F HA 0.259 4.785 4.527 -0.000 0.000 0.365 17 F C 0.599 176.282 175.800 -0.195 0.000 1.095 17 F CA -0.618 57.286 58.000 -0.161 0.000 1.174 17 F CB 0.388 39.282 39.000 -0.178 0.000 1.105 17 F HN 0.139 nan 8.300 nan 0.000 0.535 18 E N 4.373 124.198 120.200 -0.625 0.000 2.331 18 E HA 0.202 4.552 4.350 -0.000 0.000 0.275 18 E C -0.894 175.265 176.600 -0.735 0.000 0.895 18 E CA -0.695 55.309 56.400 -0.661 0.000 0.753 18 E CB 0.854 30.386 29.700 -0.279 0.000 1.216 18 E HN 0.518 nan 8.360 nan 0.000 0.434 19 Y N 1.647 121.637 120.300 -0.517 0.000 2.373 19 Y HA 0.002 4.552 4.550 -0.000 0.000 0.293 19 Y C 2.465 178.222 175.900 -0.239 0.000 1.129 19 Y CA 1.355 59.242 58.100 -0.356 0.000 1.226 19 Y CB -0.165 38.121 38.460 -0.291 0.000 1.000 19 Y HN 0.797 nan 8.280 nan 0.000 0.549 20 A N 0.542 123.323 122.820 -0.066 0.000 1.978 20 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 20 A C 2.268 179.807 177.584 -0.074 0.000 1.170 20 A CA 1.398 53.396 52.037 -0.065 0.000 0.636 20 A CB -0.496 18.474 19.000 -0.050 0.000 0.810 20 A HN 0.392 nan 8.150 nan 0.000 0.448 21 R N -0.461 119.989 120.500 -0.084 0.000 2.127 21 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 21 R C 2.002 178.274 176.300 -0.047 0.000 1.134 21 R CA 1.490 57.553 56.100 -0.062 0.000 0.975 21 R CB -0.320 29.947 30.300 -0.055 0.000 0.865 21 R HN 0.540 nan 8.270 nan 0.000 0.447 22 R N 0.641 121.111 120.500 -0.050 0.000 2.328 22 R HA -0.028 4.312 4.340 -0.000 0.000 0.207 22 R C 1.651 177.914 176.300 -0.062 0.000 1.056 22 R CA 0.612 56.689 56.100 -0.038 0.000 1.016 22 R CB -0.117 30.171 30.300 -0.020 0.000 0.872 22 R HN 0.237 nan 8.270 nan 0.000 0.471 23 L N 0.334 121.511 121.223 -0.076 0.000 2.592 23 L HA 0.030 4.370 4.340 -0.000 0.000 0.227 23 L C 1.893 178.747 176.870 -0.027 0.000 1.127 23 L CA -0.097 54.705 54.840 -0.063 0.000 0.884 23 L CB -0.373 41.644 42.059 -0.069 0.000 1.065 23 L HN 0.146 nan 8.230 nan 0.000 0.457 24 N N 1.591 120.275 118.700 -0.027 0.000 2.242 24 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 24 N C 1.536 177.039 175.510 -0.011 0.000 1.005 24 N CA 1.742 54.779 53.050 -0.020 0.000 0.877 24 N CB 0.091 38.566 38.487 -0.020 0.000 0.983 24 N HN 0.416 nan 8.380 nan 0.000 0.439 25 G N -0.633 108.165 108.800 -0.003 0.000 3.192 25 G HA2 0.110 4.070 3.960 -0.000 0.000 0.239 25 G HA3 0.110 4.070 3.960 -0.000 0.000 0.239 25 G C 0.173 175.081 174.900 0.012 0.000 1.084 25 G CA -0.280 44.821 45.100 0.003 0.000 0.784 25 G HN 0.171 nan 8.290 nan 0.000 0.540 26 K N 0.865 121.275 120.400 0.018 0.000 2.098 26 K HA 0.411 4.731 4.320 -0.000 0.000 0.258 26 K C -0.373 176.250 176.600 0.038 0.000 0.973 26 K CA -0.511 55.798 56.287 0.037 0.000 0.898 26 K CB 1.615 34.152 32.500 0.061 0.000 1.057 26 K HN -0.067 nan 8.250 nan 0.000 0.447 27 K N 1.751 122.178 120.400 0.045 0.000 2.297 27 K HA 0.229 4.549 4.320 -0.000 0.000 0.286 27 K C -0.267 176.373 176.600 0.068 0.000 1.053 27 K CA -0.478 55.833 56.287 0.041 0.000 0.940 27 K CB 0.910 33.428 32.500 0.031 0.000 1.019 27 K HN 0.423 nan 8.250 nan 0.000 0.475 28 V N -0.657 119.295 119.914 0.062 0.000 3.159 28 V HA 0.511 4.631 4.120 -0.000 0.000 0.308 28 V C -1.202 174.928 176.094 0.060 0.000 1.190 28 V CA -1.282 61.078 62.300 0.101 0.000 1.037 28 V CB 1.956 33.856 31.823 0.127 0.000 1.060 28 V HN 0.592 nan 8.190 nan 0.000 0.437 29 K N 2.302 122.760 120.400 0.097 0.000 2.265 29 K HA 0.683 5.003 4.320 -0.000 0.000 0.267 29 K C -1.076 175.533 176.600 0.016 0.000 0.994 29 K CA -0.374 55.908 56.287 -0.008 0.000 0.860 29 K CB 1.728 34.226 32.500 -0.004 0.000 1.099 29 K HN 0.653 nan 8.250 nan 0.000 0.448 30 I N 4.205 124.694 120.570 -0.134 0.000 2.321 30 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 30 I C -0.619 175.348 176.117 -0.250 0.000 0.998 30 I CA -0.632 60.629 61.300 -0.065 0.000 1.227 30 I CB 0.588 38.560 38.000 -0.048 0.000 1.368 30 I HN 0.404 nan 8.210 nan 0.000 0.466 31 F N 6.865 126.671 119.950 -0.240 0.000 2.334 31 F HA 0.420 4.947 4.527 -0.000 0.000 0.367 31 F C 0.233 175.891 175.800 -0.236 0.000 1.115 31 F CA -0.666 57.137 58.000 -0.329 0.000 1.116 31 F CB 0.684 39.243 39.000 -0.735 0.000 1.230 31 F HN 0.200 nan 8.300 nan 0.000 0.484 32 L N 3.762 124.969 121.223 -0.025 0.000 2.439 32 L HA 0.366 4.706 4.340 -0.000 0.000 0.261 32 L C 1.824 178.708 176.870 0.023 0.000 1.153 32 L CA -0.684 54.158 54.840 0.002 0.000 0.808 32 L CB 0.849 42.904 42.059 -0.006 0.000 1.126 32 L HN 0.634 nan 8.230 nan 0.000 0.460 33 R N 0.875 121.400 120.500 0.043 0.000 2.241 33 R HA -0.135 4.205 4.340 -0.000 0.000 0.224 33 R C 0.928 177.253 176.300 0.041 0.000 1.101 33 R CA 1.483 57.613 56.100 0.050 0.000 0.995 33 R CB -0.573 29.765 30.300 0.064 0.000 0.870 33 R HN 0.780 nan 8.270 nan 0.000 0.463 34 N N 0.028 118.748 118.700 0.033 0.000 2.322 34 N HA 0.077 4.817 4.740 -0.000 0.000 0.194 34 N C 1.004 176.528 175.510 0.023 0.000 1.126 34 N CA 0.631 53.697 53.050 0.026 0.000 0.845 34 N CB 0.822 39.323 38.487 0.022 0.000 0.976 34 N HN 0.442 nan 8.380 nan 0.000 0.475 35 G N -0.307 108.509 108.800 0.027 0.000 2.258 35 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.233 35 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.233 35 G C -0.109 174.793 174.900 0.004 0.000 1.006 35 G CA 0.197 45.316 45.100 0.031 0.000 0.620 35 G HN 0.607 nan 8.290 nan 0.000 0.511 36 E N 0.768 120.956 120.200 -0.019 0.000 2.413 36 E HA 0.483 4.833 4.350 -0.000 0.000 0.263 36 E C 0.192 176.715 176.600 -0.129 0.000 1.015 36 E CA 0.059 56.425 56.400 -0.056 0.000 0.916 36 E CB 1.031 30.705 29.700 -0.043 0.000 0.947 36 E HN 0.536 nan 8.360 nan 0.000 0.440 37 V N 5.614 125.413 119.914 -0.193 0.000 2.555 37 V HA 0.391 4.511 4.120 -0.000 0.000 0.302 37 V C -0.295 175.635 176.094 -0.273 0.000 1.038 37 V CA -0.811 61.264 62.300 -0.375 0.000 0.887 37 V CB 1.429 32.952 31.823 -0.500 0.000 0.991 37 V HN 0.571 nan 8.190 nan 0.000 0.434 38 L N 3.407 124.459 121.223 -0.285 0.000 2.325 38 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 38 L C -0.699 176.072 176.870 -0.165 0.000 1.004 38 L CA -0.615 54.120 54.840 -0.174 0.000 0.823 38 L CB 1.844 43.830 42.059 -0.121 0.000 1.236 38 L HN 0.532 nan 8.230 nan 0.000 0.415 39 D N 3.802 124.131 120.400 -0.117 0.000 2.365 39 D HA 0.489 5.129 4.640 -0.000 0.000 0.237 39 D C -0.247 176.022 176.300 -0.051 0.000 1.190 39 D CA 0.305 54.258 54.000 -0.078 0.000 0.867 39 D CB 1.682 42.446 40.800 -0.060 0.000 1.050 39 D HN 0.567 nan 8.370 nan 0.000 0.491 40 A N 2.977 125.775 122.820 -0.037 0.000 2.435 40 A HA 0.542 4.862 4.320 -0.000 0.000 0.304 40 A C -0.483 177.095 177.584 -0.010 0.000 1.064 40 A CA -0.809 51.212 52.037 -0.028 0.000 0.727 40 A CB 1.517 20.497 19.000 -0.035 0.000 1.284 40 A HN 0.351 nan 8.150 nan 0.000 0.415 41 E N 1.092 121.285 120.200 -0.011 0.000 2.113 41 E HA 0.432 4.782 4.350 -0.000 0.000 0.273 41 E C -0.777 175.817 176.600 -0.010 0.000 0.924 41 E CA -0.658 55.739 56.400 -0.004 0.000 0.764 41 E CB 1.791 31.488 29.700 -0.005 0.000 1.104 41 E HN 0.409 nan 8.360 nan 0.000 0.406 42 V N 3.158 123.069 119.914 -0.006 0.000 2.673 42 V HA -0.038 4.082 4.120 -0.000 0.000 0.303 42 V C 1.384 177.467 176.094 -0.017 0.000 1.046 42 V CA 1.082 63.373 62.300 -0.015 0.000 1.126 42 V CB 0.870 32.686 31.823 -0.012 0.000 0.934 42 V HN 0.967 nan 8.190 nan 0.000 0.487 43 T N 0.387 114.926 114.554 -0.025 0.000 2.954 43 T HA 0.424 4.774 4.350 -0.000 0.000 0.252 43 T C 0.542 175.225 174.700 -0.028 0.000 0.983 43 T CA 0.476 62.562 62.100 -0.024 0.000 0.941 43 T CB 0.661 69.514 68.868 -0.025 0.000 1.141 43 T HN 1.059 nan 8.240 nan 0.000 0.500 44 G N 0.177 108.955 108.800 -0.036 0.000 2.720 44 G HA2 0.576 4.536 3.960 -0.000 0.000 0.295 44 G HA3 0.576 4.536 3.960 -0.000 0.000 0.295 44 G C -2.132 172.739 174.900 -0.048 0.000 1.437 44 G CA -0.577 44.498 45.100 -0.040 0.000 0.886 44 G HN 0.340 nan 8.290 nan 0.000 0.509 45 V N 1.046 120.930 119.914 -0.049 0.000 2.655 45 V HA 0.690 4.810 4.120 -0.000 0.000 0.301 45 V C 0.208 176.266 176.094 -0.060 0.000 1.082 45 V CA -0.363 61.903 62.300 -0.056 0.000 0.899 45 V CB 1.255 33.046 31.823 -0.054 0.000 1.014 45 V HN 1.277 nan 8.190 nan 0.000 0.429 46 S N 3.329 118.988 115.700 -0.067 0.000 2.801 46 S HA 0.472 4.942 4.470 -0.000 0.000 0.312 46 S C 0.828 175.353 174.600 -0.125 0.000 1.112 46 S CA -0.634 57.521 58.200 -0.076 0.000 0.943 46 S CB 1.309 64.481 63.200 -0.047 0.000 1.269 46 S HN 0.495 nan 8.310 nan 0.000 0.558 47 N N 0.080 118.657 118.700 -0.205 0.000 2.094 47 N HA -0.075 4.665 4.740 -0.000 0.000 0.191 47 N C 0.505 175.708 175.510 -0.511 0.000 1.023 47 N CA 1.749 54.527 53.050 -0.453 0.000 0.857 47 N CB -0.539 37.515 38.487 -0.722 0.000 1.013 47 N HN 0.699 nan 8.380 nan 0.000 0.426 48 Y N -0.243 120.077 120.300 0.033 0.000 2.527 48 Y HA 0.381 4.931 4.550 -0.000 0.000 0.247 48 Y C -0.173 175.743 175.900 0.026 0.000 1.138 48 Y CA -0.415 57.727 58.100 0.071 0.000 1.228 48 Y CB 0.664 39.214 38.460 0.150 0.000 1.252 48 Y HN -0.083 nan 8.280 nan 0.000 0.531 49 E N 0.329 120.556 120.200 0.044 0.000 2.383 49 E HA 0.672 5.022 4.350 -0.000 0.000 0.275 49 E C -1.341 175.199 176.600 -0.100 0.000 0.918 49 E CA -0.778 55.558 56.400 -0.107 0.000 0.764 49 E CB 2.911 32.487 29.700 -0.207 0.000 1.252 49 E HN -0.059 nan 8.360 nan 0.000 0.449 50 I N 2.085 122.578 120.570 -0.128 0.000 2.499 50 I HA 0.312 4.482 4.170 -0.000 0.000 0.288 50 I C -0.836 175.216 176.117 -0.108 0.000 1.048 50 I CA -1.017 60.228 61.300 -0.092 0.000 1.062 50 I CB 1.321 39.284 38.000 -0.062 0.000 1.238 50 I HN 0.319 nan 8.210 nan 0.000 0.426 51 M N 6.973 126.520 119.600 -0.088 0.000 2.144 51 M HA 0.498 4.978 4.480 -0.000 0.000 0.356 51 M C -0.245 176.019 176.300 -0.060 0.000 1.217 51 M CA -0.664 54.586 55.300 -0.083 0.000 1.087 51 M CB 1.086 33.643 32.600 -0.071 0.000 1.609 51 M HN 0.441 nan 8.290 nan 0.000 0.467 52 V N 1.092 120.971 119.914 -0.059 0.000 3.040 52 V HA 0.685 4.805 4.120 -0.000 0.000 0.312 52 V C -0.723 175.348 176.094 -0.039 0.000 1.115 52 V CA -1.114 61.159 62.300 -0.044 0.000 0.998 52 V CB 2.601 34.398 31.823 -0.043 0.000 1.042 52 V HN 0.817 nan 8.190 nan 0.000 0.433 53 K N 2.176 122.558 120.400 -0.030 0.000 2.293 53 K HA 0.739 5.059 4.320 -0.000 0.000 0.267 53 K C -1.375 175.208 176.600 -0.027 0.000 1.010 53 K CA -0.583 55.688 56.287 -0.027 0.000 0.875 53 K CB 2.011 34.499 32.500 -0.021 0.000 1.106 53 K HN 0.623 nan 8.250 nan 0.000 0.450 54 V N 3.386 123.283 119.914 -0.029 0.000 2.350 54 V HA 0.343 4.463 4.120 -0.000 0.000 0.285 54 V C 0.955 177.034 176.094 -0.026 0.000 1.014 54 V CA -0.009 62.272 62.300 -0.032 0.000 0.831 54 V CB 0.513 32.312 31.823 -0.039 0.000 1.000 54 V HN 1.141 nan 8.190 nan 0.000 0.433 55 G N 5.191 113.977 108.800 -0.023 0.000 2.646 55 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.324 55 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.324 55 G C 0.432 175.322 174.900 -0.016 0.000 1.195 55 G CA 0.840 45.929 45.100 -0.019 0.000 0.976 55 G HN 0.632 nan 8.290 nan 0.000 0.546 56 D N 1.761 122.151 120.400 -0.015 0.000 2.398 56 D HA 0.205 4.845 4.640 -0.000 0.000 0.210 56 D C 1.255 177.546 176.300 -0.015 0.000 1.094 56 D CA 0.138 54.130 54.000 -0.014 0.000 0.839 56 D CB 0.235 41.028 40.800 -0.011 0.000 0.963 56 D HN 0.431 nan 8.370 nan 0.000 0.506 57 R N 0.964 121.453 120.500 -0.018 0.000 2.428 57 R HA 0.386 4.726 4.340 -0.000 0.000 0.294 57 R C -0.230 176.056 176.300 -0.023 0.000 1.000 57 R CA -0.620 55.468 56.100 -0.019 0.000 0.960 57 R CB 0.948 31.236 30.300 -0.020 0.000 1.076 57 R HN -0.182 nan 8.270 nan 0.000 0.475 58 N N 2.543 121.229 118.700 -0.023 0.000 2.444 58 N HA 0.281 5.021 4.740 -0.000 0.000 0.262 58 N C -1.149 174.340 175.510 -0.035 0.000 0.974 58 N CA -0.462 52.571 53.050 -0.029 0.000 0.933 58 N CB 1.307 39.779 38.487 -0.026 0.000 1.137 58 N HN 0.179 nan 8.380 nan 0.000 0.498 59 L N 1.807 123.002 121.223 -0.046 0.000 2.346 59 L HA 0.501 4.841 4.340 -0.000 0.000 0.276 59 L C -0.193 176.623 176.870 -0.090 0.000 1.006 59 L CA -0.537 54.268 54.840 -0.058 0.000 0.817 59 L CB 1.792 43.820 42.059 -0.053 0.000 1.272 59 L HN 0.372 nan 8.230 nan 0.000 0.421 60 L N 4.364 125.515 121.223 -0.121 0.000 2.264 60 L HA 0.597 4.937 4.340 -0.000 0.000 0.287 60 L C -1.014 175.689 176.870 -0.278 0.000 1.039 60 L CA -0.471 54.238 54.840 -0.218 0.000 0.829 60 L CB 0.961 42.865 42.059 -0.258 0.000 1.211 60 L HN 0.343 nan 8.230 nan 0.000 0.427 61 V N 5.224 124.987 119.914 -0.252 0.000 2.394 61 V HA 0.318 4.438 4.120 -0.000 0.000 0.282 61 V C -0.093 175.829 176.094 -0.286 0.000 1.031 61 V CA -0.425 61.759 62.300 -0.193 0.000 0.881 61 V CB 1.238 33.003 31.823 -0.096 0.000 0.982 61 V HN 0.454 nan 8.190 nan 0.000 0.451 62 F N 3.492 123.341 119.950 -0.168 0.000 2.427 62 F HA 0.314 4.841 4.527 -0.000 0.000 0.352 62 F C 1.587 177.192 175.800 -0.325 0.000 1.100 62 F CA -0.195 57.606 58.000 -0.332 0.000 1.191 62 F CB 0.883 39.456 39.000 -0.712 0.000 1.128 62 F HN 0.475 nan 8.300 nan 0.000 0.533 63 K N 1.812 122.201 120.400 -0.019 0.000 2.152 63 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 63 K C 1.994 178.633 176.600 0.066 0.000 1.048 63 K CA 1.686 57.995 56.287 0.036 0.000 0.933 63 K CB -0.364 32.198 32.500 0.104 0.000 0.721 63 K HN 0.773 nan 8.250 nan 0.000 0.447 64 H N -1.050 118.127 119.070 0.178 0.000 2.518 64 H HA 0.060 4.616 4.556 -0.000 0.000 0.289 64 H C 1.518 176.898 175.328 0.085 0.000 1.051 64 H CA 0.872 56.984 56.048 0.107 0.000 1.280 64 H CB 0.033 29.826 29.762 0.052 0.000 1.380 64 H HN 0.147 nan 8.280 nan 0.000 0.566 65 A N 1.491 124.402 122.820 0.152 0.000 2.238 65 A HA 0.247 4.567 4.320 -0.000 0.000 0.210 65 A C 1.105 178.745 177.584 0.095 0.000 1.179 65 A CA -0.331 51.806 52.037 0.168 0.000 0.827 65 A CB -0.040 19.043 19.000 0.138 0.000 0.856 65 A HN 0.261 nan 8.150 nan 0.000 0.488 66 I N 0.366 120.983 120.570 0.078 0.000 2.365 66 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 66 I C 0.223 176.388 176.117 0.080 0.000 1.004 66 I CA -0.606 60.732 61.300 0.062 0.000 1.311 66 I CB 1.330 39.364 38.000 0.057 0.000 1.401 66 I HN 0.055 nan 8.210 nan 0.000 0.491 67 D N 4.549 124.981 120.400 0.054 0.000 2.146 67 D HA 0.002 4.642 4.640 -0.000 0.000 0.209 67 D C -0.320 176.088 176.300 0.180 0.000 0.973 67 D CA 1.798 55.851 54.000 0.088 0.000 0.860 67 D CB 0.216 41.044 40.800 0.047 0.000 1.015 67 D HN 0.558 nan 8.370 nan 0.000 0.465 68 Y N -1.961 118.402 120.300 0.104 0.000 2.725 68 Y HA 0.611 5.161 4.550 0.000 0.000 0.333 68 Y C -1.666 174.347 175.900 0.189 0.000 1.242 68 Y CA -1.434 56.715 58.100 0.081 0.000 1.059 68 Y CB 0.980 39.427 38.460 -0.022 0.000 1.306 68 Y HN -0.286 nan 8.280 nan 0.000 0.454 69 I N 1.571 122.402 120.570 0.434 0.000 2.534 69 I HA 0.315 4.485 4.170 -0.000 0.000 0.288 69 I C -1.144 175.242 176.117 0.448 0.000 1.077 69 I CA -0.719 60.818 61.300 0.394 0.000 1.051 69 I CB 2.249 40.402 38.000 0.254 0.000 1.234 69 I HN 0.750 nan 8.210 nan 0.000 0.425 70 E N 6.730 127.200 120.200 0.450 0.000 2.174 70 E HA 0.445 4.795 4.350 -0.000 0.000 0.282 70 E C -1.611 175.135 176.600 0.242 0.000 0.992 70 E CA -0.409 56.160 56.400 0.281 0.000 0.803 70 E CB 1.051 30.928 29.700 0.295 0.000 1.090 70 E HN 0.485 nan 8.360 nan 0.000 0.396 71 Y N 0.000 120.354 120.300 0.090 0.000 0.000 71 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 71 Y CA 0.000 58.137 58.100 0.062 0.000 0.000 71 Y CB 0.000 38.490 38.460 0.050 0.000 0.000 71 Y HN 0.000 nan 8.280 nan 0.000 0.000