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 1t8m_1_D DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcHARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cLRTcGGA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.161 176.300 -0.232 0.000 0.893 1 R CA 0.000 55.984 56.100 -0.194 0.000 0.921 1 R CB 0.000 30.148 30.300 -0.253 0.000 0.687 2 P HA 0.146 nan 4.420 nan 0.000 0.267 2 P C 0.191 177.224 177.300 -0.445 0.000 1.200 2 P CA -0.170 62.654 63.100 -0.460 0.000 0.772 2 P CB 0.586 31.733 31.700 -0.923 0.000 0.855 3 D N 0.870 121.138 120.400 -0.219 0.000 2.264 3 D HA -0.111 4.531 4.640 0.005 0.000 0.208 3 D C 1.525 177.805 176.300 -0.033 0.000 0.966 3 D CA 0.953 54.897 54.000 -0.093 0.000 0.864 3 D CB -0.383 40.411 40.800 -0.010 0.000 0.933 3 D HN 0.496 nan 8.370 nan 0.000 0.499 4 F N -0.029 119.946 119.950 0.041 0.000 2.408 4 F HA -0.073 4.457 4.527 0.003 0.000 0.300 4 F C 1.929 177.790 175.800 0.102 0.000 1.090 4 F CA -0.164 57.864 58.000 0.047 0.000 1.427 4 F CB -1.402 37.613 39.000 0.024 0.000 1.070 4 F HN -0.078 nan 8.300 nan 0.000 0.549 5 c N 1.214 119.766 118.600 -0.079 0.000 2.432 5 c HA 0.033 4.605 4.570 0.005 0.000 0.282 5 c C 2.583 176.834 174.090 0.268 0.000 1.388 5 c CA 0.494 56.897 56.329 0.123 0.000 1.777 5 c CB -1.502 40.917 42.510 -0.151 0.000 1.882 5 c HN 0.589 nan 8.230 nan 0.000 0.520 6 L N 0.076 121.396 121.223 0.161 0.000 2.592 6 L HA 0.123 4.466 4.340 0.005 0.000 0.227 6 L C 0.697 177.649 176.870 0.136 0.000 1.127 6 L CA 0.449 55.381 54.840 0.154 0.000 0.884 6 L CB -0.383 41.729 42.059 0.088 0.000 1.065 6 L HN 0.297 nan 8.230 nan 0.000 0.457 7 E N 2.060 122.351 120.200 0.152 0.000 2.331 7 E HA 0.241 4.593 4.350 0.005 0.000 0.272 7 E C -2.089 174.550 176.600 0.066 0.000 1.036 7 E CA -1.977 54.480 56.400 0.096 0.000 0.864 7 E CB 0.616 30.369 29.700 0.088 0.000 1.035 7 E HN -0.035 nan 8.360 nan 0.000 0.408 8 P HA 0.124 nan 4.420 nan 0.000 0.272 8 P C -2.406 174.723 177.300 -0.286 0.000 1.230 8 P CA -1.160 61.862 63.100 -0.130 0.000 0.788 8 P CB -0.435 31.204 31.700 -0.101 0.000 0.949 9 P HA 0.024 nan 4.420 nan 0.000 0.268 9 P C -1.204 175.819 177.300 -0.462 0.000 1.205 9 P CA 0.380 62.858 63.100 -1.037 0.000 0.771 9 P CB 0.201 30.675 31.700 -2.043 0.000 0.858 10 Y N 1.545 121.612 120.300 -0.389 0.000 2.338 10 Y HA 0.253 4.805 4.550 0.003 0.000 0.328 10 Y C 1.190 177.234 175.900 0.240 0.000 0.965 10 Y CA -0.135 57.934 58.100 -0.053 0.000 1.208 10 Y CB 1.285 39.728 38.460 -0.029 0.000 1.132 10 Y HN 0.263 nan 8.280 nan 0.000 0.469 11 T N 3.836 118.289 114.554 -0.168 0.000 2.812 11 T HA 0.289 4.642 4.350 0.005 0.000 0.264 11 T C 0.706 175.215 174.700 -0.319 0.000 1.042 11 T CA 1.365 63.439 62.100 -0.043 0.000 1.140 11 T CB -0.712 68.121 68.868 -0.058 0.000 0.870 11 T HN 1.183 nan 8.240 nan 0.000 0.445 12 G N 1.469 109.714 108.800 -0.924 0.000 2.712 12 G HA2 -0.109 3.854 3.960 0.005 0.000 0.683 12 G HA3 -0.109 3.854 3.960 0.005 0.000 0.683 12 G C -2.073 172.621 174.900 -0.343 0.000 1.320 12 G CA -0.287 44.397 45.100 -0.694 0.000 0.847 12 G HN 0.150 nan 8.290 nan 0.000 0.553 13 P HA 0.161 nan 4.420 nan 0.000 0.231 13 P C 0.994 178.071 177.300 -0.371 0.000 1.168 13 P CA 0.665 63.635 63.100 -0.217 0.000 0.779 13 P CB 0.104 31.734 31.700 -0.117 0.000 0.844 14 c N 1.195 119.597 118.600 -0.330 0.000 2.657 14 c HA 0.159 4.732 4.570 0.005 0.000 0.404 14 c C 1.611 175.474 174.090 -0.377 0.000 1.291 14 c CA -0.203 55.903 56.329 -0.373 0.000 2.218 14 c CB -0.815 41.532 42.510 -0.270 0.000 2.687 14 c HN 0.366 nan 8.230 nan 0.000 0.634 15 H N 0.675 119.671 119.070 -0.122 0.000 2.605 15 H HA 0.339 4.897 4.556 0.004 0.000 0.308 15 H C 0.773 176.031 175.328 -0.117 0.000 1.080 15 H CA 0.223 56.205 56.048 -0.109 0.000 1.119 15 H CB -0.531 29.185 29.762 -0.076 0.000 1.479 15 H HN 0.725 nan 8.280 nan 0.000 0.537 16 A N 0.899 123.674 122.820 -0.075 0.000 2.246 16 A HA 0.516 4.839 4.320 0.005 0.000 0.291 16 A C 0.575 178.099 177.584 -0.101 0.000 1.103 16 A CA -0.611 51.369 52.037 -0.095 0.000 0.844 16 A CB 0.860 19.769 19.000 -0.152 0.000 1.136 16 A HN 0.404 nan 8.150 nan 0.000 0.500 17 R N 0.682 121.131 120.500 -0.086 0.000 2.629 17 R HA 0.459 4.801 4.340 0.005 0.000 0.277 17 R C -1.722 174.530 176.300 -0.080 0.000 1.637 17 R CA -0.107 55.947 56.100 -0.077 0.000 1.663 17 R CB -0.081 30.189 30.300 -0.050 0.000 1.228 17 R HN 0.663 nan 8.270 nan 0.000 0.632 18 I N 4.115 124.623 120.570 -0.104 0.000 2.336 18 I HA 0.294 4.467 4.170 0.005 0.000 0.292 18 I C 0.410 176.458 176.117 -0.116 0.000 0.991 18 I CA -0.796 60.461 61.300 -0.072 0.000 1.227 18 I CB 1.838 39.823 38.000 -0.025 0.000 1.366 18 I HN 0.326 nan 8.210 nan 0.000 0.466 19 I N 7.021 127.525 120.570 -0.109 0.000 2.452 19 I HA 0.206 4.379 4.170 0.005 0.000 0.287 19 I C 0.358 176.346 176.117 -0.215 0.000 1.079 19 I CA 0.017 61.205 61.300 -0.187 0.000 1.387 19 I CB -0.008 37.913 38.000 -0.133 0.000 1.404 19 I HN 0.510 nan 8.210 nan 0.000 0.522 20 R N 5.008 125.261 120.500 -0.413 0.000 2.869 20 R HA 0.555 4.898 4.340 0.005 0.000 0.263 20 R C -1.480 174.734 176.300 -0.143 0.000 1.066 20 R CA -1.133 54.818 56.100 -0.248 0.000 0.960 20 R CB 1.760 31.837 30.300 -0.372 0.000 1.221 20 R HN 0.308 nan 8.270 nan 0.000 0.474 21 Y N 0.500 121.031 120.300 0.385 0.000 2.468 21 Y HA 0.540 5.093 4.550 0.005 0.000 0.342 21 Y C 0.057 176.434 175.900 0.794 0.000 1.021 21 Y CA -0.826 57.591 58.100 0.529 0.000 1.079 21 Y CB 1.444 40.092 38.460 0.313 0.000 1.226 21 Y HN 0.479 nan 8.280 nan 0.000 0.460 22 F N 0.375 120.685 119.950 0.599 0.000 2.599 22 F HA 0.590 5.118 4.527 0.002 0.000 0.311 22 F C -1.827 174.182 175.800 0.349 0.000 1.076 22 F CA -1.984 56.273 58.000 0.429 0.000 0.937 22 F CB 0.878 39.885 39.000 0.012 0.000 1.282 22 F HN 0.404 nan 8.300 nan 0.000 0.460 23 Y N 3.200 123.604 120.300 0.172 0.000 2.336 23 Y HA 0.379 4.933 4.550 0.008 0.000 0.335 23 Y C -0.425 175.440 175.900 -0.059 0.000 1.046 23 Y CA -0.509 57.565 58.100 -0.044 0.000 1.198 23 Y CB 0.614 39.110 38.460 0.059 0.000 1.182 23 Y HN 0.780 nan 8.280 nan 0.000 0.502 24 N N 4.978 123.159 118.700 -0.864 0.000 2.609 24 N HA 0.243 4.986 4.740 0.005 0.000 0.234 24 N C 0.352 175.404 175.510 -0.764 0.000 1.001 24 N CA 0.388 53.117 53.050 -0.536 0.000 0.926 24 N CB 1.172 39.404 38.487 -0.425 0.000 1.130 24 N HN 0.890 nan 8.380 nan 0.000 0.510 25 A N 4.138 126.667 122.820 -0.484 0.000 1.978 25 A HA -0.159 4.163 4.320 0.005 0.000 0.220 25 A C 1.897 179.398 177.584 -0.137 0.000 1.170 25 A CA 1.376 53.275 52.037 -0.232 0.000 0.636 25 A CB -0.155 18.900 19.000 0.092 0.000 0.810 25 A HN 0.723 nan 8.150 nan 0.000 0.448 26 K N -0.570 119.763 120.400 -0.111 0.000 2.148 26 K HA 0.040 4.363 4.320 0.005 0.000 0.204 26 K C 1.994 178.546 176.600 -0.080 0.000 1.050 26 K CA 1.097 57.348 56.287 -0.060 0.000 0.942 26 K CB -0.177 32.306 32.500 -0.028 0.000 0.724 26 K HN 0.439 nan 8.250 nan 0.000 0.446 27 A N 0.162 122.896 122.820 -0.143 0.000 2.115 27 A HA 0.254 4.577 4.320 0.005 0.000 0.211 27 A C 1.492 178.995 177.584 -0.135 0.000 1.169 27 A CA 0.718 52.679 52.037 -0.126 0.000 0.787 27 A CB 0.007 18.926 19.000 -0.136 0.000 0.858 27 A HN 0.354 nan 8.150 nan 0.000 0.474 28 G N -1.238 107.432 108.800 -0.217 0.000 2.136 28 G HA2 -0.081 3.882 3.960 0.005 0.000 0.242 28 G HA3 -0.081 3.882 3.960 0.005 0.000 0.242 28 G C -0.091 174.780 174.900 -0.048 0.000 0.989 28 G CA 0.770 45.816 45.100 -0.090 0.000 0.682 28 G HN 1.541 nan 8.290 nan 0.000 0.522 29 L N -3.788 117.287 121.223 -0.247 0.000 2.502 29 L HA 0.895 5.238 4.340 0.005 0.000 0.253 29 L C 0.162 176.903 176.870 -0.214 0.000 1.070 29 L CA -2.028 52.754 54.840 -0.097 0.000 0.871 29 L CB 0.356 42.379 42.059 -0.061 0.000 1.487 29 L HN 0.121 nan 8.230 nan 0.000 0.408 30 c N 0.464 119.032 118.600 -0.054 0.000 2.463 30 c HA 0.754 5.327 4.570 0.005 0.000 0.380 30 c C 0.165 174.194 174.090 -0.102 0.000 1.264 30 c CA -0.118 56.164 56.329 -0.079 0.000 2.161 30 c CB 0.481 43.027 42.510 0.060 0.000 2.515 30 c HN 0.777 nan 8.230 nan 0.000 0.565 31 Q N 0.446 120.054 119.800 -0.320 0.000 2.496 31 Q HA 0.573 4.916 4.340 0.005 0.000 0.286 31 Q C -0.325 175.700 176.000 0.041 0.000 1.103 31 Q CA -0.528 55.168 55.803 -0.178 0.000 0.813 31 Q CB 1.977 30.522 28.738 -0.321 0.000 1.444 31 Q HN 0.809 nan 8.270 nan 0.000 0.443 32 T N -1.204 113.397 114.554 0.078 0.000 2.922 32 T HA 0.723 5.076 4.350 0.005 0.000 0.285 32 T C -0.470 174.462 174.700 0.385 0.000 1.005 32 T CA -0.499 61.603 62.100 0.002 0.000 1.061 32 T CB 0.417 69.163 68.868 -0.204 0.000 1.007 32 T HN 0.499 nan 8.240 nan 0.000 0.502 33 F N -0.977 119.030 119.950 0.095 0.000 2.711 33 F HA 0.711 5.242 4.527 0.006 0.000 0.313 33 F C -1.870 173.953 175.800 0.038 0.000 1.141 33 F CA -1.778 56.274 58.000 0.088 0.000 0.941 33 F CB 0.732 39.759 39.000 0.045 0.000 1.349 33 F HN 0.447 nan 8.300 nan 0.000 0.464 34 V N 2.879 122.765 119.914 -0.046 0.000 2.383 34 V HA 0.253 4.376 4.120 0.005 0.000 0.275 34 V C -1.034 174.958 176.094 -0.171 0.000 1.036 34 V CA -0.530 61.666 62.300 -0.175 0.000 0.889 34 V CB 0.699 32.496 31.823 -0.044 0.000 0.985 34 V HN 0.753 nan 8.190 nan 0.000 0.459 35 Y N 3.521 123.542 120.300 -0.464 0.000 2.323 35 Y HA 0.607 5.159 4.550 0.003 0.000 0.331 35 Y C 1.189 177.002 175.900 -0.145 0.000 1.092 35 Y CA -0.896 57.036 58.100 -0.280 0.000 1.150 35 Y CB 1.898 40.146 38.460 -0.353 0.000 1.200 35 Y HN 0.615 nan 8.280 nan 0.000 0.472 36 G N 2.108 110.595 108.800 -0.521 0.000 2.598 36 G HA2 0.257 4.220 3.960 0.005 0.000 0.215 36 G HA3 0.257 4.220 3.960 0.005 0.000 0.215 36 G C 1.041 175.511 174.900 -0.718 0.000 1.131 36 G CA 0.452 45.244 45.100 -0.513 0.000 0.785 36 G HN 1.664 nan 8.290 nan 0.000 0.539 37 G N -1.829 106.076 108.800 -1.492 0.000 2.218 37 G HA2 -0.172 3.791 3.960 0.005 0.000 0.216 37 G HA3 -0.172 3.791 3.960 0.005 0.000 0.216 37 G C 0.372 174.974 174.900 -0.498 0.000 0.994 37 G CA 0.394 44.956 45.100 -0.897 0.000 0.637 37 G HN 1.571 nan 8.290 nan 0.000 0.505 38 c N -2.010 116.343 118.600 -0.413 0.000 3.086 38 c HA 0.843 5.416 4.570 0.005 0.000 0.311 38 c C 0.787 175.009 174.090 0.220 0.000 1.260 38 c CA -0.169 56.172 56.329 0.020 0.000 1.426 38 c CB 1.463 43.949 42.510 -0.041 0.000 1.826 38 c HN 1.135 nan 8.230 nan 0.000 0.474 39 R N 0.004 120.647 120.500 0.238 0.000 3.531 39 R HA -0.114 4.229 4.340 0.005 0.000 0.280 39 R C 0.438 176.956 176.300 0.362 0.000 1.130 39 R CA 0.857 57.107 56.100 0.250 0.000 0.757 39 R CB -2.035 28.415 30.300 0.250 0.000 1.218 39 R HN 1.468 nan 8.270 nan 0.000 0.454 40 A N 1.334 124.341 122.820 0.311 0.000 2.498 40 A HA 0.214 4.536 4.320 0.005 0.000 0.239 40 A C 0.726 178.309 177.584 -0.001 0.000 1.068 40 A CA 0.343 52.438 52.037 0.098 0.000 0.766 40 A CB 0.411 19.200 19.000 -0.352 0.000 1.003 40 A HN 0.287 nan 8.150 nan 0.000 0.497 41 K N 0.650 121.044 120.400 -0.010 0.000 2.179 41 K HA 0.280 4.603 4.320 0.005 0.000 0.238 41 K C 1.036 177.480 176.600 -0.261 0.000 1.033 41 K CA -0.692 55.507 56.287 -0.146 0.000 0.926 41 K CB 0.668 33.085 32.500 -0.138 0.000 1.151 41 K HN 0.675 nan 8.250 nan 0.000 0.492 42 R N 0.543 120.807 120.500 -0.393 0.000 2.148 42 R HA -0.078 4.265 4.340 0.005 0.000 0.227 42 R C 0.719 176.623 176.300 -0.660 0.000 1.103 42 R CA 0.676 56.324 56.100 -0.753 0.000 0.983 42 R CB -0.177 29.265 30.300 -1.430 0.000 0.874 42 R HN 0.369 nan 8.270 nan 0.000 0.451 43 N N 1.850 120.455 118.700 -0.159 0.000 3.303 43 N HA -0.037 4.705 4.740 0.005 0.000 0.304 43 N C -1.394 174.165 175.510 0.080 0.000 1.302 43 N CA 0.065 53.237 53.050 0.205 0.000 1.213 43 N CB -0.270 38.455 38.487 0.397 0.000 1.481 43 N HN 0.067 nan 8.380 nan 0.000 0.546 44 N N 2.035 120.546 118.700 -0.316 0.000 2.572 44 N HA 0.201 4.944 4.740 0.005 0.000 0.287 44 N C -1.886 173.384 175.510 -0.399 0.000 1.136 44 N CA -0.226 52.793 53.050 -0.052 0.000 0.900 44 N CB 0.265 38.676 38.487 -0.128 0.000 1.484 44 N HN -0.050 nan 8.380 nan 0.000 0.526 45 F N 1.373 121.481 119.950 0.264 0.000 2.577 45 F HA 0.498 5.027 4.527 0.003 0.000 0.318 45 F C 1.630 177.573 175.800 0.238 0.000 1.065 45 F CA -0.789 57.330 58.000 0.198 0.000 0.929 45 F CB 2.020 41.137 39.000 0.194 0.000 1.237 45 F HN 0.239 nan 8.300 nan 0.000 0.468 46 K N 0.167 120.767 120.400 0.332 0.000 2.418 46 K HA 0.114 4.437 4.320 0.005 0.000 0.195 46 K C -0.030 176.735 176.600 0.274 0.000 1.035 46 K CA 0.499 56.944 56.287 0.265 0.000 1.003 46 K CB 0.206 32.798 32.500 0.152 0.000 0.793 46 K HN 0.617 nan 8.250 nan 0.000 0.494 47 S N -1.913 113.875 115.700 0.147 0.000 2.556 47 S HA 0.535 5.008 4.470 0.005 0.000 0.271 47 S C 0.493 174.718 174.600 -0.625 0.000 1.135 47 S CA -0.626 57.432 58.200 -0.236 0.000 0.858 47 S CB 1.905 65.035 63.200 -0.118 0.000 1.114 47 S HN -0.017 nan 8.310 nan 0.000 0.468 48 A N 0.936 123.062 122.820 -1.156 0.000 1.933 48 A HA -0.029 4.293 4.320 0.005 0.000 0.218 48 A C 1.931 179.281 177.584 -0.389 0.000 1.175 48 A CA 1.738 53.270 52.037 -0.840 0.000 0.628 48 A CB -1.013 17.609 19.000 -0.629 0.000 0.814 48 A HN 0.978 nan 8.150 nan 0.000 0.444 49 E N -0.159 119.863 120.200 -0.296 0.000 2.051 49 E HA -0.238 4.115 4.350 0.005 0.000 0.192 49 E C 1.290 177.773 176.600 -0.195 0.000 0.991 49 E CA 1.386 57.671 56.400 -0.191 0.000 0.799 49 E CB -0.117 29.506 29.700 -0.128 0.000 0.748 49 E HN 0.524 nan 8.360 nan 0.000 0.449 50 D N 0.126 120.424 120.400 -0.171 0.000 2.123 50 D HA -0.178 4.465 4.640 0.005 0.000 0.196 50 D C 2.003 178.015 176.300 -0.480 0.000 0.992 50 D CA 1.046 54.966 54.000 -0.134 0.000 0.833 50 D CB -0.738 40.119 40.800 0.095 0.000 0.954 50 D HN 0.248 nan 8.370 nan 0.000 0.455 51 c N 0.296 118.447 118.600 -0.748 0.000 2.432 51 c HA -0.064 4.509 4.570 0.005 0.000 0.277 51 c C 2.767 176.461 174.090 -0.659 0.000 1.249 51 c CA 0.398 55.937 56.329 -1.317 0.000 1.725 51 c CB -1.223 40.928 42.510 -0.597 0.000 2.028 51 c HN 0.290 nan 8.230 nan 0.000 0.477 52 L N 0.177 121.184 121.223 -0.360 0.000 2.093 52 L HA -0.079 4.264 4.340 0.005 0.000 0.208 52 L C 2.960 179.691 176.870 -0.231 0.000 1.085 52 L CA 1.478 56.180 54.840 -0.229 0.000 0.755 52 L CB -0.634 41.340 42.059 -0.143 0.000 0.904 52 L HN 0.335 nan 8.230 nan 0.000 0.435 53 R N -1.043 119.327 120.500 -0.218 0.000 2.189 53 R HA -0.068 4.275 4.340 0.005 0.000 0.218 53 R C 1.956 178.170 176.300 -0.142 0.000 1.074 53 R CA 1.443 57.454 56.100 -0.149 0.000 0.991 53 R CB -0.171 30.068 30.300 -0.101 0.000 0.883 53 R HN 0.325 nan 8.270 nan 0.000 0.457 54 T N -1.416 113.016 114.554 -0.203 0.000 3.033 54 T HA 0.024 4.377 4.350 0.005 0.000 0.248 54 T C 1.493 176.088 174.700 -0.175 0.000 1.040 54 T CA 0.468 62.515 62.100 -0.088 0.000 1.133 54 T CB 0.316 69.262 68.868 0.130 0.000 0.895 54 T HN 0.270 nan 8.240 nan 0.000 0.465 55 c N 1.524 119.920 118.600 -0.340 0.000 3.392 55 c HA 0.484 5.057 4.570 0.005 0.000 0.301 55 c C 1.672 175.222 174.090 -0.899 0.000 1.354 55 c CA -1.409 54.583 56.329 -0.562 0.000 1.732 55 c CB -0.759 41.450 42.510 -0.501 0.000 2.269 55 c HN 0.590 nan 8.230 nan 0.000 0.673 56 G N 0.309 108.775 108.800 -0.557 0.000 2.178 56 G HA2 0.357 4.320 3.960 0.005 0.000 0.244 56 G HA3 0.357 4.320 3.960 0.005 0.000 0.244 56 G C 1.145 175.853 174.900 -0.321 0.000 1.213 56 G CA 1.059 45.926 45.100 -0.389 0.000 0.912 56 G HN 1.214 nan 8.290 nan 0.000 0.474 57 G N 0.870 109.557 108.800 -0.188 0.000 2.176 57 G HA2 0.120 4.083 3.960 0.005 0.000 0.253 57 G HA3 0.120 4.083 3.960 0.005 0.000 0.253 57 G C 0.857 175.713 174.900 -0.073 0.000 0.979 57 G CA 0.814 45.874 45.100 -0.067 0.000 0.641 57 G HN 1.913 nan 8.290 nan 0.000 0.530 58 A N 0.000 122.685 122.820 -0.226 0.000 2.254 58 A HA 0.000 4.323 4.320 0.005 0.000 0.244 58 A CA 0.000 51.978 52.037 -0.099 0.000 0.836 58 A CB 0.000 18.859 19.000 -0.235 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486