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 2ysd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAED NLGPLPENWE MAYTENGEVY FIDHNTKTTS WLDPRCLNKQ DATA SEQUENCE QSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 2.181 117.882 115.700 0.001 0.000 2.715 2 S HA -0.113 4.357 4.470 -0.000 0.000 0.318 2 S C 0.874 175.474 174.600 0.000 0.000 1.242 2 S CA 0.162 58.362 58.200 0.000 0.000 1.044 2 S CB 1.066 64.266 63.200 0.000 0.000 0.760 2 S HN -0.254 8.057 8.310 0.001 0.000 0.501 3 S N 5.186 120.886 115.700 -0.000 0.000 2.614 3 S HA -0.138 4.332 4.470 -0.000 0.000 0.251 3 S C 0.644 175.243 174.600 -0.000 0.000 1.388 3 S CA -0.147 58.053 58.200 -0.001 0.000 0.973 3 S CB 0.923 64.123 63.200 -0.001 0.000 0.926 3 S HN 0.053 8.363 8.310 -0.001 0.000 0.580 4 G N -1.927 106.872 108.800 -0.000 0.000 2.744 4 G HA2 -0.082 3.879 3.960 0.001 0.000 0.257 4 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.257 4 G C -0.221 174.679 174.900 -0.001 0.000 1.244 4 G CA -0.676 44.424 45.100 -0.000 0.000 0.916 4 G HN 0.027 8.317 8.290 -0.000 0.000 0.564 5 S N 0.659 116.358 115.700 -0.001 0.000 2.571 5 S HA -0.098 4.370 4.470 -0.004 0.000 0.297 5 S C -0.252 174.346 174.600 -0.005 0.000 1.234 5 S CA 1.465 59.663 58.200 -0.003 0.000 1.120 5 S CB -0.800 62.398 63.200 -0.003 0.000 0.923 5 S HN 0.003 8.313 8.310 -0.000 0.000 0.504 6 S N 3.983 119.679 115.700 -0.006 0.000 2.626 6 S HA 0.173 4.639 4.470 -0.008 0.000 0.275 6 S C -0.663 173.932 174.600 -0.010 0.000 1.175 6 S CA -0.129 58.067 58.200 -0.007 0.000 0.982 6 S CB 1.778 64.974 63.200 -0.006 0.000 1.093 6 S HN -0.003 8.303 8.310 -0.006 0.000 0.472 7 G N 1.920 110.713 108.800 -0.012 0.000 2.618 7 G HA2 -0.157 3.795 3.960 -0.013 0.000 0.234 7 G HA3 -0.157 3.795 3.960 -0.014 0.000 0.234 7 G C -1.919 172.970 174.900 -0.019 0.000 2.826 7 G CA -0.197 44.895 45.100 -0.014 0.000 0.836 7 G HN 0.067 8.350 8.290 -0.012 0.000 0.498 8 A N -0.489 122.320 122.820 -0.019 0.000 2.498 8 A HA 0.462 4.764 4.320 -0.030 0.000 0.298 8 A C -1.159 176.411 177.584 -0.022 0.000 1.075 8 A CA -0.514 51.508 52.037 -0.025 0.000 0.714 8 A CB 2.043 21.027 19.000 -0.026 0.000 1.299 8 A HN -0.237 7.903 8.150 -0.016 0.000 0.407 9 E N 0.240 120.424 120.200 -0.027 0.000 2.302 9 E HA 0.036 4.375 4.350 -0.019 0.000 0.255 9 E C -0.750 175.837 176.600 -0.021 0.000 1.099 9 E CA -0.450 55.936 56.400 -0.023 0.000 0.929 9 E CB 0.872 30.557 29.700 -0.026 0.000 1.203 9 E HN 0.089 8.429 8.360 -0.033 0.000 0.459 10 D N -1.510 118.880 120.400 -0.017 0.000 2.367 10 D HA -0.013 4.618 4.640 -0.014 0.000 0.207 10 D C -0.619 175.672 176.300 -0.016 0.000 1.034 10 D CA 0.347 54.338 54.000 -0.014 0.000 0.861 10 D CB 0.736 41.530 40.800 -0.010 0.000 0.943 10 D HN 0.193 8.553 8.370 -0.016 0.000 0.515 11 N N 0.796 119.485 118.700 -0.019 0.000 2.716 11 N HA 0.181 4.910 4.740 -0.018 0.000 0.253 11 N C -0.767 174.726 175.510 -0.028 0.000 1.170 11 N CA -0.071 52.967 53.050 -0.020 0.000 0.807 11 N CB 0.494 38.971 38.487 -0.016 0.000 1.183 11 N HN 0.173 8.501 8.380 -0.020 0.040 0.524 12 L N 1.932 123.133 121.223 -0.036 0.000 2.127 12 L HA 0.031 4.340 4.340 -0.052 0.000 0.203 12 L C 0.251 177.090 176.870 -0.051 0.000 1.080 12 L CA 0.569 55.378 54.840 -0.052 0.000 0.768 12 L CB 0.270 42.287 42.059 -0.070 0.000 0.924 12 L HN 0.134 8.344 8.230 -0.033 0.000 0.444 13 G N -2.304 106.471 108.800 -0.040 0.000 2.555 13 G HA2 -0.075 3.871 3.960 -0.023 0.000 0.686 13 G HA3 -0.075 3.863 3.960 -0.037 0.000 0.686 13 G C -2.436 172.443 174.900 -0.035 0.000 1.275 13 G CA -1.103 43.977 45.100 -0.034 0.000 0.871 13 G HN -0.536 7.733 8.290 -0.034 0.000 0.603 14 P HA 0.073 4.494 4.420 0.001 0.000 0.271 14 P C -0.211 177.077 177.300 -0.021 0.000 1.216 14 P CA -0.239 62.856 63.100 -0.008 0.000 0.771 14 P CB 0.638 32.340 31.700 0.004 0.000 0.864 15 L N 2.118 123.335 121.223 -0.010 0.000 2.586 15 L HA -0.165 4.102 4.340 -0.122 0.000 0.307 15 L C -0.456 176.408 176.870 -0.010 0.000 1.274 15 L CA -0.131 54.692 54.840 -0.029 0.000 0.857 15 L CB -0.838 41.264 42.059 0.072 0.000 1.099 15 L HN 0.018 8.258 8.230 0.016 0.000 0.525 16 P HA 0.082 4.510 4.420 0.013 0.000 0.296 16 P C -0.645 176.723 177.300 0.114 0.000 1.295 16 P CA -0.441 62.681 63.100 0.036 0.000 0.754 16 P CB 0.559 32.285 31.700 0.043 0.000 1.311 17 E N -3.380 116.890 120.200 0.117 0.000 2.452 17 E HA -0.118 4.273 4.350 0.069 0.000 0.197 17 E C -0.688 175.964 176.600 0.087 0.000 1.022 17 E CA 1.485 57.935 56.400 0.082 0.000 0.890 17 E CB -0.182 29.541 29.700 0.039 0.000 0.918 17 E HN 0.220 8.646 8.360 0.111 0.000 0.496 18 N N -2.532 116.293 118.700 0.209 0.000 2.295 18 N HA 0.085 4.816 4.740 -0.014 0.000 0.221 18 N C -2.084 173.572 175.510 0.243 0.000 1.129 18 N CA -0.530 52.621 53.050 0.169 0.000 0.836 18 N CB -0.544 38.060 38.487 0.195 0.000 1.040 18 N HN 0.105 8.615 8.380 0.284 0.040 0.494 19 W N -1.869 119.490 121.300 0.099 0.000 3.031 19 W HA 0.720 5.778 4.660 0.305 -0.215 0.337 19 W C -0.411 176.202 176.519 0.158 0.000 1.187 19 W CA -0.856 56.603 57.345 0.190 0.000 1.166 19 W CB 3.990 33.539 29.460 0.148 0.000 1.437 19 W HN -0.843 7.467 8.180 0.380 0.098 0.551 20 E N 0.416 120.849 120.200 0.387 0.000 2.334 20 E HA 0.358 4.811 4.350 0.171 0.000 0.280 20 E C -1.538 175.086 176.600 0.040 0.000 0.899 20 E CA -0.662 55.858 56.400 0.201 0.000 0.813 20 E CB 3.671 33.497 29.700 0.209 0.000 1.318 20 E HN 0.440 9.042 8.360 0.403 0.000 0.399 21 M N 6.979 126.534 119.600 -0.074 0.000 2.105 21 M HA 0.409 4.670 4.480 -0.654 -0.172 0.350 21 M C -1.294 174.708 176.300 -0.496 0.000 1.308 21 M CA 0.405 55.427 55.300 -0.463 0.000 1.108 21 M CB 0.851 33.124 32.600 -0.545 0.000 1.622 21 M HN 0.417 8.717 8.290 0.017 0.000 0.468 22 A N 6.427 128.725 122.820 -0.869 0.000 2.566 22 A HA 0.477 4.665 4.320 -0.220 0.000 0.292 22 A C -3.054 173.947 177.584 -0.972 0.000 1.112 22 A CA -0.972 50.668 52.037 -0.663 0.000 0.707 22 A CB 3.811 22.570 19.000 -0.403 0.000 1.302 22 A HN 0.445 7.842 8.150 -1.254 0.000 0.409 23 Y N -2.025 118.114 120.300 -0.269 0.000 2.387 23 Y HA 0.734 5.555 4.550 0.104 -0.208 0.336 23 Y C 1.028 177.124 175.900 0.326 0.000 1.067 23 Y CA -2.320 55.811 58.100 0.052 0.000 1.114 23 Y CB 2.070 40.549 38.460 0.032 0.000 1.208 23 Y HN 0.156 8.640 8.280 0.339 0.000 0.458 24 T N -0.082 114.820 114.554 0.580 0.000 2.667 24 T HA -0.113 4.441 4.350 0.340 0.000 0.305 24 T C 1.241 176.080 174.700 0.232 0.000 1.022 24 T CA -1.360 60.950 62.100 0.350 0.000 0.995 24 T CB 1.194 70.196 68.868 0.223 0.000 1.026 24 T HN 0.506 8.990 8.240 0.598 0.114 0.527 25 E N -0.902 119.385 120.200 0.145 0.000 2.070 25 E HA -0.334 4.074 4.350 0.098 0.000 0.197 25 E C 1.442 178.101 176.600 0.098 0.000 1.004 25 E CA 2.613 59.074 56.400 0.102 0.000 0.805 25 E CB -0.265 29.476 29.700 0.067 0.000 0.744 25 E HN 0.322 8.752 8.360 0.117 0.000 0.451 26 N N -3.062 115.700 118.700 0.104 0.000 2.166 26 N HA -0.152 4.626 4.740 0.065 0.000 0.186 26 N C 0.544 176.117 175.510 0.106 0.000 1.019 26 N CA 0.852 53.955 53.050 0.089 0.000 0.856 26 N CB 0.660 39.196 38.487 0.082 0.000 0.993 26 N HN -0.140 8.306 8.380 0.110 0.000 0.426 27 G N -2.489 106.412 108.800 0.168 0.000 2.174 27 G HA2 -0.253 3.893 3.960 0.221 0.000 0.140 27 G HA3 -0.253 3.789 3.960 0.136 0.000 0.140 27 G C -1.437 173.648 174.900 0.308 0.000 1.031 27 G CA -0.481 44.742 45.100 0.205 0.000 0.728 27 G HN -0.599 7.720 8.290 0.200 0.092 0.496 28 E N 0.945 121.336 120.200 0.317 0.000 2.152 28 E HA 0.046 4.544 4.350 0.247 0.000 0.285 28 E C -0.919 175.922 176.600 0.401 0.000 1.043 28 E CA -0.766 55.839 56.400 0.342 0.000 0.839 28 E CB 1.046 30.956 29.700 0.351 0.000 1.069 28 E HN -0.477 8.059 8.360 0.295 0.000 0.399 29 V N 6.739 126.742 119.914 0.148 0.000 2.508 29 V HA -0.182 3.466 4.120 -0.996 -0.126 0.281 29 V C -1.305 174.763 176.094 -0.043 0.000 1.041 29 V CA 0.933 62.960 62.300 -0.455 0.000 1.016 29 V CB 0.955 32.340 31.823 -0.729 0.000 0.984 29 V HN 0.526 8.831 8.190 0.191 0.000 0.478 30 Y N 4.477 124.571 120.300 -0.343 0.000 2.634 30 Y HA 0.476 5.049 4.550 0.037 0.000 0.340 30 Y C -2.480 173.171 175.900 -0.415 0.000 1.058 30 Y CA -3.507 54.461 58.100 -0.219 0.000 1.081 30 Y CB 2.194 40.462 38.460 -0.320 0.000 1.295 30 Y HN 0.676 8.298 8.280 -0.918 0.107 0.487 31 F N -1.849 118.150 119.950 0.082 0.000 2.449 31 F HA 0.265 4.802 4.527 0.017 0.000 0.342 31 F C -1.073 174.793 175.800 0.110 0.000 1.127 31 F CA -1.413 56.663 58.000 0.127 0.000 0.975 31 F CB 2.880 42.076 39.000 0.327 0.000 1.146 31 F HN 0.383 8.927 8.300 0.407 0.000 0.444 32 I N 4.015 124.685 120.570 0.166 0.000 2.325 32 I HA 0.095 4.204 4.170 -0.102 0.000 0.291 32 I C -1.520 174.372 176.117 -0.375 0.000 1.019 32 I CA -0.572 60.686 61.300 -0.070 0.000 1.302 32 I CB 0.607 38.569 38.000 -0.063 0.000 1.401 32 I HN 0.753 8.927 8.210 0.136 0.118 0.485 33 D N 9.128 129.090 120.400 -0.730 0.000 2.454 33 D HA 0.374 3.884 4.640 -1.884 0.000 0.225 33 D C 0.304 176.202 176.300 -0.671 0.000 1.081 33 D CA -1.934 51.316 54.000 -1.251 0.000 0.864 33 D CB 1.151 41.101 40.800 -1.417 0.000 1.040 33 D HN 0.566 8.616 8.370 -0.533 0.000 0.517 34 H N 6.861 125.631 119.070 -0.500 0.000 2.333 34 H HA -0.262 4.168 4.556 -0.210 0.000 0.302 34 H C 1.716 176.923 175.328 -0.202 0.000 1.075 34 H CA 3.396 59.292 56.048 -0.253 0.000 1.348 34 H CB 0.384 30.055 29.762 -0.151 0.000 1.393 34 H HN 0.261 8.396 8.280 -0.241 0.000 0.509 35 N N -0.619 118.046 118.700 -0.058 0.000 2.187 35 N HA -0.283 4.470 4.740 0.021 0.000 0.194 35 N C 1.329 176.813 175.510 -0.043 0.000 1.002 35 N CA 2.469 55.510 53.050 -0.015 0.000 0.882 35 N CB -0.097 38.420 38.487 0.051 0.000 1.003 35 N HN -0.246 8.077 8.380 -0.096 0.000 0.443 36 T N -8.537 105.948 114.554 -0.115 0.000 3.058 36 T HA 0.178 4.493 4.350 -0.059 0.000 0.278 36 T C -0.821 173.798 174.700 -0.136 0.000 0.974 36 T CA -0.890 61.151 62.100 -0.099 0.000 0.893 36 T CB 1.251 70.069 68.868 -0.084 0.000 1.138 36 T HN -0.010 8.398 8.240 -0.205 -0.291 0.529 37 K N -0.977 119.305 120.400 -0.195 0.000 3.162 37 K HA -0.346 3.819 4.320 -0.304 -0.027 0.268 37 K C -1.274 175.193 176.600 -0.222 0.000 1.062 37 K CA 1.182 57.336 56.287 -0.222 0.000 0.769 37 K CB -2.929 29.485 32.500 -0.142 0.000 1.274 37 K HN -0.552 7.333 8.250 -0.218 0.235 0.478 38 T N 0.135 114.527 114.554 -0.269 0.000 2.924 38 T HA 0.256 4.492 4.350 -0.189 0.000 0.291 38 T C -1.507 173.038 174.700 -0.259 0.000 1.045 38 T CA -1.304 60.661 62.100 -0.224 0.000 1.015 38 T CB 2.930 71.699 68.868 -0.165 0.000 1.103 38 T HN 0.109 8.045 8.240 -0.341 0.099 0.496 39 T N 0.579 115.003 114.554 -0.217 0.000 2.829 39 T HA 0.632 5.037 4.350 -0.172 -0.158 0.280 39 T C -1.227 173.347 174.700 -0.211 0.000 0.999 39 T CA -1.820 60.147 62.100 -0.221 0.000 0.983 39 T CB 1.597 70.275 68.868 -0.317 0.000 0.968 39 T HN 0.148 8.270 8.240 -0.197 0.000 0.446 40 S N 3.120 118.755 115.700 -0.108 0.000 2.599 40 S HA 0.404 4.782 4.470 -0.153 0.000 0.287 40 S C -0.721 173.879 174.600 -0.000 0.000 1.105 40 S CA -1.834 56.338 58.200 -0.047 0.000 0.899 40 S CB 2.119 65.402 63.200 0.139 0.000 1.100 40 S HN 0.272 8.584 8.310 0.003 0.000 0.482 41 W N 1.362 122.784 121.300 0.204 0.000 2.576 41 W HA 0.016 4.823 4.660 0.244 0.000 0.275 41 W C 0.547 177.233 176.519 0.278 0.000 1.241 41 W CA 0.359 57.833 57.345 0.216 0.000 1.328 41 W CB 0.529 30.064 29.460 0.125 0.000 1.092 41 W HN 0.436 8.749 8.180 0.221 0.000 0.586 42 L N -3.058 118.404 121.223 0.399 0.000 2.440 42 L HA 0.090 4.594 4.340 0.272 0.000 0.262 42 L C -1.161 175.631 176.870 -0.131 0.000 1.072 42 L CA -1.195 53.766 54.840 0.202 0.000 0.798 42 L CB 1.451 43.569 42.059 0.100 0.000 1.307 42 L HN -0.824 7.608 8.230 0.337 0.000 0.475 43 D N -1.137 118.967 120.400 -0.492 0.000 2.210 43 D HA 0.217 3.529 4.640 -2.212 0.000 0.249 43 D C -0.674 175.252 176.300 -0.623 0.000 1.062 43 D CA -2.997 50.303 54.000 -1.165 0.000 0.891 43 D CB 1.721 41.941 40.800 -0.967 0.000 1.186 43 D HN -0.114 8.114 8.370 -0.237 0.000 0.432 44 P HA -0.001 4.224 4.420 -0.324 0.000 0.215 44 P C 1.682 178.720 177.300 -0.437 0.000 1.157 44 P CA 1.651 64.403 63.100 -0.580 0.000 0.859 44 P CB 0.644 31.616 31.700 -1.215 0.000 0.786 45 R N -2.176 118.037 120.500 -0.478 0.000 2.153 45 R HA -0.349 3.820 4.340 -0.285 0.000 0.252 45 R C 1.361 177.536 176.300 -0.209 0.000 1.158 45 R CA 2.940 58.857 56.100 -0.305 0.000 0.975 45 R CB -0.964 29.181 30.300 -0.259 0.000 0.871 45 R HN -0.510 7.522 8.270 -0.615 -0.131 0.450 46 C N -4.279 114.895 119.300 -0.211 0.000 2.457 46 C HA -0.224 4.171 4.460 -0.108 0.000 0.278 46 C C 0.252 175.177 174.990 -0.108 0.000 1.309 46 C CA 0.922 59.859 59.018 -0.135 0.000 1.735 46 C CB 0.545 28.212 27.740 -0.121 0.000 1.992 46 C HN -0.041 8.326 8.230 -0.279 -0.304 0.493 47 L N -0.792 120.356 121.223 -0.125 0.000 2.453 47 L HA -0.067 4.240 4.340 -0.056 0.000 0.261 47 L C -0.667 176.159 176.870 -0.073 0.000 1.179 47 L CA 0.652 55.445 54.840 -0.079 0.000 0.813 47 L CB 0.594 42.616 42.059 -0.063 0.000 1.110 47 L HN -0.388 7.617 8.230 -0.175 0.120 0.466 48 N N -1.317 117.357 118.700 -0.043 0.000 2.508 48 N HA -0.081 4.630 4.740 -0.047 0.000 0.186 48 N C 0.537 176.034 175.510 -0.020 0.000 1.034 48 N CA 1.442 54.470 53.050 -0.035 0.000 0.885 48 N CB 0.600 39.072 38.487 -0.025 0.000 1.135 48 N HN 0.100 8.461 8.380 -0.032 0.000 0.435 49 K N 1.292 121.688 120.400 -0.007 0.000 2.347 49 K HA 0.156 4.481 4.320 0.008 0.000 0.262 49 K C -0.751 175.864 176.600 0.024 0.000 1.052 49 K CA -0.938 55.353 56.287 0.008 0.000 0.946 49 K CB 0.106 32.612 32.500 0.009 0.000 1.220 49 K HN -0.309 7.936 8.250 -0.008 0.000 0.450 50 Q N 1.922 121.747 119.800 0.041 0.000 2.730 50 Q HA -0.232 4.167 4.340 0.099 0.000 0.255 50 Q C 0.232 176.277 176.000 0.076 0.000 1.155 50 Q CA 0.453 56.308 55.803 0.086 0.000 1.035 50 Q CB 0.661 29.476 28.738 0.127 0.000 1.335 50 Q HN 0.301 8.592 8.270 0.034 0.000 0.556 51 Q N -0.149 119.708 119.800 0.095 0.000 2.442 51 Q HA -0.147 4.223 4.340 0.050 0.000 0.244 51 Q C -0.652 175.371 176.000 0.039 0.000 1.302 51 Q CA 0.451 56.289 55.803 0.058 0.000 0.889 51 Q CB -1.581 27.186 28.738 0.049 0.000 1.578 51 Q HN 0.344 8.700 8.270 0.145 0.000 0.526 52 S N 2.186 117.905 115.700 0.032 0.000 2.457 52 S HA 0.085 4.569 4.470 0.023 0.000 0.289 52 S C -0.062 174.547 174.600 0.015 0.000 1.163 52 S CA -0.133 58.081 58.200 0.023 0.000 1.078 52 S CB 0.707 63.921 63.200 0.022 0.000 0.987 52 S HN -0.279 8.037 8.310 0.033 0.014 0.482 53 G N 5.381 114.186 108.800 0.009 0.000 2.641 53 G HA2 -0.227 3.734 3.960 0.003 0.000 0.254 53 G HA3 -0.227 3.737 3.960 0.006 0.000 0.254 53 G C -2.772 172.131 174.900 0.004 0.000 1.315 53 G CA -0.771 44.332 45.100 0.005 0.000 0.907 53 G HN -0.002 8.294 8.290 0.009 0.000 0.572 54 P HA -0.010 4.409 4.420 -0.001 0.000 0.271 54 P C -1.446 175.858 177.300 0.007 0.000 1.226 54 P CA 0.242 63.344 63.100 0.002 0.000 0.765 54 P CB 0.391 32.092 31.700 0.002 0.000 0.835 55 S N 3.309 119.014 115.700 0.008 0.000 2.659 55 S HA 0.196 4.675 4.470 0.015 0.000 0.312 55 S C 0.004 174.614 174.600 0.016 0.000 1.114 55 S CA -0.592 57.617 58.200 0.014 0.000 1.063 55 S CB 1.907 65.119 63.200 0.019 0.000 0.996 55 S HN 0.115 8.427 8.310 0.004 0.000 0.478 56 S N 5.039 120.751 115.700 0.019 0.000 2.351 56 S HA -0.126 4.355 4.470 0.018 0.000 0.220 56 S C 1.042 175.662 174.600 0.033 0.000 1.035 56 S CA 1.039 59.252 58.200 0.023 0.000 1.031 56 S CB 0.291 63.504 63.200 0.022 0.000 0.928 56 S HN 0.574 8.895 8.310 0.019 0.000 0.433 57 G N 0.000 108.825 108.800 0.041 0.000 5.446 57 G HA2 0.000 nan 3.960 nan 0.000 0.244 57 G HA3 0.000 3.999 3.960 0.064 0.000 0.244 57 G CA 0.000 45.137 45.100 0.062 0.000 0.502 57 G HN 0.000 8.312 8.290 0.036 0.000 0.925