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 1ynz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEYVEALYQF DPQQDGDLGL KPGDKVQLLE KLSPEWYKGS CNGRTGIFPA DATA SEQUENCE NYVKPAF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 E N 1.807 121.975 120.200 -0.053 0.000 2.434 2 E HA 0.235 4.582 4.350 -0.005 0.000 0.207 2 E C -0.900 175.534 176.600 -0.277 0.000 0.929 2 E CA 0.310 56.645 56.400 -0.108 0.000 1.001 2 E CB 0.743 30.449 29.700 0.011 0.000 1.016 2 E HN 0.721 nan 8.360 nan 0.000 0.502 3 Y N 0.140 120.192 120.300 -0.414 0.000 2.524 3 Y HA 0.440 4.989 4.550 -0.002 0.000 0.344 3 Y C -0.241 175.449 175.900 -0.349 0.000 1.012 3 Y CA -1.037 56.750 58.100 -0.523 0.000 1.068 3 Y CB 2.134 39.905 38.460 -1.148 0.000 1.249 3 Y HN -0.111 nan 8.280 nan 0.000 0.468 4 V N -1.042 118.843 119.914 -0.047 0.000 2.925 4 V HA 0.633 4.750 4.120 -0.005 0.000 0.311 4 V C -1.101 175.004 176.094 0.018 0.000 1.104 4 V CA -1.055 61.255 62.300 0.018 0.000 0.954 4 V CB 2.045 33.939 31.823 0.117 0.000 1.022 4 V HN 0.822 nan 8.190 nan 0.000 0.427 5 E N 2.221 122.440 120.200 0.031 0.000 2.158 5 E HA 0.705 5.052 4.350 -0.005 0.000 0.271 5 E C -0.121 176.485 176.600 0.011 0.000 0.911 5 E CA -0.800 55.610 56.400 0.018 0.000 0.767 5 E CB 1.960 31.676 29.700 0.027 0.000 1.120 5 E HN 1.256 nan 8.360 nan 0.000 0.405 6 A N 4.958 127.772 122.820 -0.011 0.000 2.488 6 A HA 0.162 4.480 4.320 -0.005 0.000 0.249 6 A C 0.583 178.151 177.584 -0.027 0.000 1.083 6 A CA 0.017 52.062 52.037 0.013 0.000 0.768 6 A CB 0.238 19.241 19.000 0.005 0.000 1.017 6 A HN 0.856 nan 8.150 nan 0.000 0.496 7 L N 1.307 122.485 121.223 -0.076 0.000 2.470 7 L HA 0.192 4.530 4.340 -0.005 0.000 0.219 7 L C -0.406 176.140 176.870 -0.541 0.000 1.071 7 L CA 0.453 55.065 54.840 -0.381 0.000 0.850 7 L CB -0.049 41.618 42.059 -0.653 0.000 1.040 7 L HN 0.766 nan 8.230 nan 0.000 0.475 8 Y N -1.210 119.157 120.300 0.113 0.000 2.536 8 Y HA 0.382 4.928 4.550 -0.006 0.000 0.347 8 Y C 0.016 176.093 175.900 0.294 0.000 1.000 8 Y CA -1.161 57.041 58.100 0.169 0.000 1.051 8 Y CB 1.170 39.672 38.460 0.071 0.000 1.259 8 Y HN -0.178 nan 8.280 nan 0.000 0.468 9 Q N 2.325 122.358 119.800 0.387 0.000 2.307 9 Q HA 0.203 4.540 4.340 -0.005 0.000 0.261 9 Q C -1.572 174.627 176.000 0.332 0.000 1.051 9 Q CA -0.249 55.718 55.803 0.272 0.000 0.911 9 Q CB 0.238 29.071 28.738 0.158 0.000 1.227 9 Q HN 0.556 nan 8.270 nan 0.000 0.418 10 F N 5.272 125.167 119.950 -0.092 0.000 2.361 10 F HA 0.300 4.819 4.527 -0.013 0.000 0.364 10 F C -0.839 174.870 175.800 -0.150 0.000 1.120 10 F CA -1.266 56.501 58.000 -0.388 0.000 1.102 10 F CB 0.786 39.284 39.000 -0.837 0.000 1.183 10 F HN 0.472 nan 8.300 nan 0.000 0.476 11 D N 8.741 128.861 120.400 -0.466 0.000 2.316 11 D HA 0.203 4.840 4.640 -0.005 0.000 0.245 11 D C -2.406 173.412 176.300 -0.803 0.000 1.171 11 D CA -0.995 52.727 54.000 -0.462 0.000 0.856 11 D CB 1.178 41.866 40.800 -0.187 0.000 1.090 11 D HN 0.313 nan 8.370 nan 0.000 0.476 12 P HA 0.097 nan 4.420 nan 0.000 0.276 12 P C -0.216 176.938 177.300 -0.244 0.000 1.243 12 P CA -0.123 62.638 63.100 -0.564 0.000 0.768 12 P CB 0.697 32.215 31.700 -0.303 0.000 0.856 13 Q N 1.295 121.018 119.800 -0.127 0.000 2.171 13 Q HA 0.221 4.558 4.340 -0.005 0.000 0.218 13 Q C 0.281 176.278 176.000 -0.004 0.000 0.822 13 Q CA -0.334 55.444 55.803 -0.042 0.000 0.987 13 Q CB 0.988 29.725 28.738 -0.003 0.000 1.144 13 Q HN 0.471 nan 8.270 nan 0.000 0.494 14 Q N 0.889 120.693 119.800 0.007 0.000 2.377 14 Q HA 0.208 4.545 4.340 -0.005 0.000 0.279 14 Q C -1.529 174.477 176.000 0.011 0.000 1.049 14 Q CA -0.736 55.073 55.803 0.009 0.000 0.825 14 Q CB 1.868 30.612 28.738 0.011 0.000 1.401 14 Q HN 0.106 nan 8.270 nan 0.000 0.404 15 D N 1.367 121.768 120.400 0.001 0.000 2.455 15 D HA 0.196 4.833 4.640 -0.005 0.000 0.241 15 D C 0.971 177.278 176.300 0.012 0.000 1.138 15 D CA 1.956 55.960 54.000 0.006 0.000 0.877 15 D CB 1.069 41.868 40.800 -0.002 0.000 1.187 15 D HN 0.909 nan 8.370 nan 0.000 0.451 16 G N 2.379 111.197 108.800 0.030 0.000 2.241 16 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.244 16 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.244 16 G C 0.010 174.973 174.900 0.104 0.000 0.998 16 G CA -0.197 44.931 45.100 0.046 0.000 0.621 16 G HN 0.517 nan 8.290 nan 0.000 0.519 17 D N 0.547 121.027 120.400 0.134 0.000 2.390 17 D HA 0.439 5.077 4.640 -0.005 0.000 0.249 17 D C 0.365 176.812 176.300 0.245 0.000 1.144 17 D CA -0.207 53.958 54.000 0.275 0.000 0.880 17 D CB 1.518 42.466 40.800 0.246 0.000 1.182 17 D HN 0.276 nan 8.370 nan 0.000 0.451 18 L N 2.920 124.370 121.223 0.379 0.000 2.261 18 L HA 0.412 4.749 4.340 -0.005 0.000 0.289 18 L C 0.580 177.617 176.870 0.278 0.000 1.059 18 L CA -0.223 54.788 54.840 0.285 0.000 0.816 18 L CB 0.603 42.859 42.059 0.329 0.000 1.191 18 L HN 0.333 nan 8.230 nan 0.000 0.431 19 G N 5.850 114.687 108.800 0.061 0.000 2.527 19 G HA2 0.479 4.436 3.960 -0.005 0.000 0.248 19 G HA3 0.479 4.436 3.960 -0.005 0.000 0.248 19 G C -0.922 173.981 174.900 0.005 0.000 1.231 19 G CA -0.490 44.572 45.100 -0.064 0.000 0.838 19 G HN 0.635 nan 8.290 nan 0.000 0.570 20 L N 1.560 122.789 121.223 0.010 0.000 2.436 20 L HA 0.440 4.778 4.340 -0.005 0.000 0.268 20 L C -0.422 176.464 176.870 0.028 0.000 0.974 20 L CA -1.162 53.681 54.840 0.007 0.000 0.826 20 L CB 2.399 44.456 42.059 -0.002 0.000 1.291 20 L HN 0.313 nan 8.230 nan 0.000 0.406 21 K N 2.217 122.625 120.400 0.014 0.000 2.123 21 K HA 0.509 4.826 4.320 -0.005 0.000 0.259 21 K C -2.592 174.022 176.600 0.024 0.000 0.960 21 K CA -2.240 54.063 56.287 0.026 0.000 0.872 21 K CB 1.458 33.964 32.500 0.010 0.000 1.079 21 K HN 0.136 nan 8.250 nan 0.000 0.440 22 P HA 0.002 nan 4.420 nan 0.000 0.263 22 P C 0.656 177.947 177.300 -0.015 0.000 1.195 22 P CA 0.864 63.958 63.100 -0.009 0.000 0.762 22 P CB 0.261 31.943 31.700 -0.031 0.000 0.799 23 G N 2.292 111.080 108.800 -0.020 0.000 2.195 23 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.224 23 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.224 23 G C -0.186 174.716 174.900 0.004 0.000 0.990 23 G CA -0.485 44.610 45.100 -0.008 0.000 0.639 23 G HN 0.478 nan 8.290 nan 0.000 0.514 24 D N 1.524 121.922 120.400 -0.003 0.000 2.371 24 D HA 0.475 5.112 4.640 -0.005 0.000 0.256 24 D C 0.570 176.871 176.300 0.001 0.000 1.193 24 D CA 0.402 54.399 54.000 -0.004 0.000 0.881 24 D CB 0.963 41.745 40.800 -0.030 0.000 1.143 24 D HN 0.145 nan 8.370 nan 0.000 0.473 25 K N 1.158 121.583 120.400 0.041 0.000 2.276 25 K HA 0.392 4.709 4.320 -0.005 0.000 0.285 25 K C -0.725 175.935 176.600 0.099 0.000 1.062 25 K CA -0.487 55.850 56.287 0.083 0.000 0.918 25 K CB 1.277 33.862 32.500 0.141 0.000 1.055 25 K HN 0.086 nan 8.250 nan 0.000 0.477 26 V N 3.804 123.741 119.914 0.039 0.000 2.409 26 V HA 0.228 4.345 4.120 -0.005 0.000 0.291 26 V C -0.095 175.913 176.094 -0.142 0.000 1.020 26 V CA -0.981 61.291 62.300 -0.048 0.000 0.848 26 V CB 1.367 33.061 31.823 -0.215 0.000 0.990 26 V HN 0.694 nan 8.190 nan 0.000 0.430 27 Q N 3.216 122.826 119.800 -0.317 0.000 2.274 27 Q HA 0.168 4.505 4.340 -0.005 0.000 0.280 27 Q C -0.657 175.133 176.000 -0.349 0.000 1.047 27 Q CA -0.322 55.000 55.803 -0.803 0.000 0.907 27 Q CB 0.786 29.148 28.738 -0.626 0.000 1.171 27 Q HN 0.661 nan 8.270 nan 0.000 0.381 28 L N 6.084 127.096 121.223 -0.352 0.000 2.268 28 L HA 0.172 4.509 4.340 -0.005 0.000 0.289 28 L C -0.151 176.622 176.870 -0.161 0.000 1.064 28 L CA 0.451 55.199 54.840 -0.154 0.000 0.824 28 L CB 0.606 42.561 42.059 -0.173 0.000 1.202 28 L HN 0.888 nan 8.230 nan 0.000 0.433 29 L N 3.800 124.969 121.223 -0.090 0.000 2.202 29 L HA 0.219 4.556 4.340 -0.005 0.000 0.205 29 L C 0.417 177.236 176.870 -0.084 0.000 1.083 29 L CA 0.380 55.175 54.840 -0.075 0.000 0.790 29 L CB -0.119 41.922 42.059 -0.030 0.000 0.942 29 L HN 0.760 nan 8.230 nan 0.000 0.452 30 E N -0.746 119.392 120.200 -0.102 0.000 2.400 30 E HA 0.221 4.568 4.350 -0.005 0.000 0.285 30 E C -1.323 175.165 176.600 -0.187 0.000 1.005 30 E CA -0.821 55.502 56.400 -0.129 0.000 0.816 30 E CB 1.112 30.769 29.700 -0.070 0.000 1.220 30 E HN -0.086 nan 8.360 nan 0.000 0.426 31 K N 2.905 123.152 120.400 -0.255 0.000 2.262 31 K HA 0.217 4.534 4.320 -0.005 0.000 0.288 31 K C 0.681 177.281 176.600 0.000 0.000 1.090 31 K CA -0.056 56.093 56.287 -0.230 0.000 0.918 31 K CB 0.545 32.858 32.500 -0.312 0.000 1.139 31 K HN 0.454 nan 8.250 nan 0.000 0.462 32 L N 0.962 122.238 121.223 0.088 0.000 2.109 32 L HA -0.098 4.239 4.340 -0.005 0.000 0.207 32 L C 1.169 178.092 176.870 0.089 0.000 1.086 32 L CA 0.704 55.586 54.840 0.070 0.000 0.760 32 L CB -0.180 41.925 42.059 0.076 0.000 0.910 32 L HN 0.646 nan 8.230 nan 0.000 0.437 33 S N -3.204 112.583 115.700 0.145 0.000 2.727 33 S HA 0.400 4.867 4.470 -0.005 0.000 0.278 33 S C -2.374 172.304 174.600 0.130 0.000 1.186 33 S CA -0.977 57.293 58.200 0.117 0.000 0.836 33 S CB 0.986 64.253 63.200 0.113 0.000 1.186 33 S HN -0.288 nan 8.310 nan 0.000 0.499 34 P HA -0.027 nan 4.420 nan 0.000 0.216 34 P C 0.781 178.025 177.300 -0.094 0.000 1.150 34 P CA 1.427 64.543 63.100 0.027 0.000 0.843 34 P CB 0.019 31.723 31.700 0.006 0.000 0.787 35 E N -3.450 116.691 120.200 -0.099 0.000 2.431 35 E HA 0.025 4.372 4.350 -0.005 0.000 0.200 35 E C -0.103 176.167 176.600 -0.551 0.000 0.995 35 E CA 0.190 56.420 56.400 -0.284 0.000 0.915 35 E CB 0.165 29.780 29.700 -0.141 0.000 0.930 35 E HN 0.308 nan 8.360 nan 0.000 0.496 36 W N 0.497 121.659 121.300 -0.230 0.000 2.715 36 W HA 0.331 4.996 4.660 0.009 0.000 0.331 36 W C -0.799 175.608 176.519 -0.186 0.000 1.031 36 W CA -0.765 56.419 57.345 -0.268 0.000 1.237 36 W CB 0.991 30.353 29.460 -0.164 0.000 1.378 36 W HN -0.118 nan 8.180 nan 0.000 0.454 37 Y N 1.737 121.782 120.300 -0.426 0.000 2.496 37 Y HA 0.504 5.049 4.550 -0.009 0.000 0.331 37 Y C 0.060 175.565 175.900 -0.658 0.000 1.140 37 Y CA -2.595 55.149 58.100 -0.593 0.000 1.166 37 Y CB 1.619 39.588 38.460 -0.819 0.000 1.249 37 Y HN 0.216 nan 8.280 nan 0.000 0.479 38 K N 0.834 121.146 120.400 -0.147 0.000 2.274 38 K HA 0.730 5.047 4.320 -0.005 0.000 0.262 38 K C -0.512 176.173 176.600 0.141 0.000 0.961 38 K CA -0.366 55.919 56.287 -0.003 0.000 0.833 38 K CB 1.146 33.654 32.500 0.012 0.000 1.102 38 K HN 0.929 nan 8.250 nan 0.000 0.436 39 G N 0.776 109.790 108.800 0.357 0.000 2.687 39 G HA2 0.459 4.416 3.960 -0.005 0.000 0.291 39 G HA3 0.459 4.416 3.960 -0.005 0.000 0.291 39 G C -1.550 173.462 174.900 0.186 0.000 1.420 39 G CA -0.836 44.443 45.100 0.298 0.000 0.796 39 G HN 0.585 nan 8.290 nan 0.000 0.485 40 S N -2.290 113.453 115.700 0.072 0.000 2.526 40 S HA 0.704 5.171 4.470 -0.005 0.000 0.293 40 S C -0.996 173.618 174.600 0.023 0.000 1.092 40 S CA -0.904 57.325 58.200 0.049 0.000 0.980 40 S CB 1.459 64.679 63.200 0.033 0.000 1.048 40 S HN 1.514 nan 8.310 nan 0.000 0.483 41 C N 3.365 122.682 119.300 0.029 0.000 2.607 41 C HA 0.657 5.114 4.460 -0.005 0.000 0.350 41 C C -0.713 174.297 174.990 0.032 0.000 1.101 41 C CA -0.363 58.669 59.018 0.025 0.000 1.282 41 C CB -0.421 27.308 27.740 -0.019 0.000 1.825 41 C HN 1.071 nan 8.230 nan 0.000 0.460 42 N N 3.765 122.492 118.700 0.045 0.000 2.727 42 N HA -0.168 4.570 4.740 -0.005 0.000 0.251 42 N C 0.968 176.498 175.510 0.033 0.000 1.040 42 N CA 2.188 55.260 53.050 0.038 0.000 0.712 42 N CB -1.307 37.195 38.487 0.026 0.000 0.912 42 N HN 2.008 nan 8.380 nan 0.000 0.545 43 G N -1.391 107.432 108.800 0.039 0.000 2.267 43 G HA2 -0.393 3.564 3.960 -0.005 0.000 0.257 43 G HA3 -0.393 3.564 3.960 -0.005 0.000 0.257 43 G C 0.235 175.156 174.900 0.034 0.000 0.998 43 G CA 0.737 45.858 45.100 0.034 0.000 0.620 43 G HN 0.607 nan 8.290 nan 0.000 0.529 44 R N 0.564 121.086 120.500 0.036 0.000 2.457 44 R HA 0.622 4.959 4.340 -0.005 0.000 0.284 44 R C -0.600 175.733 176.300 0.055 0.000 1.024 44 R CA 0.040 56.164 56.100 0.041 0.000 1.025 44 R CB 1.236 31.559 30.300 0.039 0.000 1.063 44 R HN 0.141 nan 8.270 nan 0.000 0.493 45 T N 0.850 115.441 114.554 0.063 0.000 2.812 45 T HA 0.686 5.033 4.350 -0.005 0.000 0.282 45 T C -0.259 174.504 174.700 0.105 0.000 0.990 45 T CA -0.683 61.466 62.100 0.082 0.000 0.960 45 T CB 1.950 70.853 68.868 0.059 0.000 0.948 45 T HN 0.829 nan 8.240 nan 0.000 0.438 46 G N 1.779 110.677 108.800 0.163 0.000 2.494 46 G HA2 0.638 4.595 3.960 -0.005 0.000 0.308 46 G HA3 0.638 4.595 3.960 -0.005 0.000 0.308 46 G C -1.683 173.385 174.900 0.278 0.000 1.263 46 G CA -0.810 44.402 45.100 0.187 0.000 0.840 46 G HN 0.942 nan 8.290 nan 0.000 0.479 47 I N -1.488 119.260 120.570 0.296 0.000 2.603 47 I HA 0.939 5.106 4.170 -0.005 0.000 0.300 47 I C -0.817 175.612 176.117 0.519 0.000 1.017 47 I CA -1.251 60.225 61.300 0.294 0.000 1.098 47 I CB 2.002 40.108 38.000 0.177 0.000 1.279 47 I HN 0.585 nan 8.210 nan 0.000 0.437 48 F N 2.139 122.248 119.950 0.265 0.000 2.626 48 F HA 0.864 5.384 4.527 -0.011 0.000 0.311 48 F C -3.076 172.361 175.800 -0.604 0.000 1.088 48 F CA -2.984 54.883 58.000 -0.222 0.000 0.949 48 F CB 0.837 39.719 39.000 -0.197 0.000 1.322 48 F HN 0.165 nan 8.300 nan 0.000 0.461 49 P HA 0.241 nan 4.420 nan 0.000 0.276 49 P C 0.166 177.135 177.300 -0.552 0.000 1.230 49 P CA -0.014 62.388 63.100 -1.165 0.000 0.776 49 P CB 1.420 32.519 31.700 -1.002 0.000 0.888 50 A N 4.279 126.619 122.820 -0.800 0.000 1.972 50 A HA -0.215 4.103 4.320 -0.005 0.000 0.219 50 A C 1.695 179.061 177.584 -0.363 0.000 1.169 50 A CA 1.797 53.287 52.037 -0.912 0.000 0.635 50 A CB -1.323 16.832 19.000 -1.409 0.000 0.810 50 A HN 0.676 nan 8.150 nan 0.000 0.446 51 N N -1.247 117.264 118.700 -0.315 0.000 2.609 51 N HA -0.135 4.602 4.740 -0.005 0.000 0.190 51 N C 0.838 176.231 175.510 -0.194 0.000 1.157 51 N CA 0.957 53.863 53.050 -0.240 0.000 0.918 51 N CB -0.820 37.474 38.487 -0.321 0.000 0.978 51 N HN 0.565 nan 8.380 nan 0.000 0.448 52 Y N 0.389 120.645 120.300 -0.074 0.000 2.544 52 Y HA 0.125 4.676 4.550 0.001 0.000 0.286 52 Y C 1.227 177.232 175.900 0.174 0.000 1.141 52 Y CA 0.106 58.273 58.100 0.111 0.000 1.299 52 Y CB 0.397 38.871 38.460 0.024 0.000 1.030 52 Y HN 0.081 nan 8.280 nan 0.000 0.543 53 V N -1.736 118.313 119.914 0.226 0.000 3.074 53 V HA 0.640 4.757 4.120 -0.005 0.000 0.314 53 V C -0.804 175.370 176.094 0.134 0.000 1.117 53 V CA -1.336 61.065 62.300 0.169 0.000 1.014 53 V CB 2.314 34.263 31.823 0.209 0.000 1.057 53 V HN 0.046 nan 8.190 nan 0.000 0.438 54 K N 0.977 121.436 120.400 0.099 0.000 2.444 54 K HA 0.770 5.087 4.320 -0.005 0.000 0.252 54 K C -3.183 173.465 176.600 0.080 0.000 0.993 54 K CA -2.095 54.241 56.287 0.082 0.000 0.847 54 K CB 1.990 34.518 32.500 0.047 0.000 1.340 54 K HN 0.458 nan 8.250 nan 0.000 0.446 55 P HA -0.022 nan 4.420 nan 0.000 0.266 55 P C -0.659 176.677 177.300 0.059 0.000 1.195 55 P CA 0.057 63.194 63.100 0.061 0.000 0.768 55 P CB 1.221 32.957 31.700 0.060 0.000 0.838 56 A N 3.165 126.009 122.820 0.040 0.000 2.042 56 A HA 0.557 4.874 4.320 -0.005 0.000 0.207 56 A C 0.192 177.919 177.584 0.238 0.000 1.598 56 A CA 0.820 52.916 52.037 0.097 0.000 0.818 56 A CB -0.192 18.822 19.000 0.022 0.000 1.169 56 A HN 0.583 nan 8.150 nan 0.000 0.548 57 F N 0.000 120.005 119.950 0.091 0.000 2.286 57 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 57 F CA 0.000 58.042 58.000 0.071 0.000 1.383 57 F CB 0.000 39.008 39.000 0.013 0.000 1.145 57 F HN 0.000 nan 8.300 nan 0.000 0.574