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 1cbw_1_D DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cMRTcGGA 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 0.000 176.128 176.300 -0.287 0.000 0.893 1 R CA 0.000 55.956 56.100 -0.240 0.000 0.921 1 R CB 0.000 30.195 30.300 -0.176 0.000 0.687 2 P HA 0.071 nan 4.420 nan 0.000 0.265 2 P C 0.021 177.013 177.300 -0.513 0.000 1.187 2 P CA 0.029 62.814 63.100 -0.524 0.000 0.766 2 P CB 0.770 31.854 31.700 -1.026 0.000 0.820 3 D N 1.028 121.263 120.400 -0.275 0.000 2.309 3 D HA -0.132 4.510 4.640 0.004 0.000 0.212 3 D C 1.446 177.705 176.300 -0.068 0.000 0.968 3 D CA 0.900 54.817 54.000 -0.138 0.000 0.882 3 D CB -0.438 40.334 40.800 -0.046 0.000 0.918 3 D HN 0.478 nan 8.370 nan 0.000 0.503 4 F N -0.279 119.680 119.950 0.014 0.000 2.216 4 F HA -0.092 4.436 4.527 0.003 0.000 0.300 4 F C 1.971 177.811 175.800 0.067 0.000 1.085 4 F CA -0.072 57.942 58.000 0.023 0.000 1.326 4 F CB -1.450 37.554 39.000 0.006 0.000 1.027 4 F HN -0.057 nan 8.300 nan 0.000 0.497 5 c N 1.493 120.082 118.600 -0.018 0.000 2.413 5 c HA -0.061 4.511 4.570 0.004 0.000 0.292 5 c C 2.772 177.007 174.090 0.241 0.000 1.435 5 c CA 0.682 57.099 56.329 0.148 0.000 1.791 5 c CB -1.867 40.492 42.510 -0.251 0.000 1.784 5 c HN 0.598 nan 8.230 nan 0.000 0.548 6 L N -0.226 121.087 121.223 0.150 0.000 2.375 6 L HA 0.069 4.411 4.340 0.004 0.000 0.215 6 L C 1.075 178.047 176.870 0.170 0.000 1.108 6 L CA 0.501 55.442 54.840 0.168 0.000 0.830 6 L CB -0.461 41.650 42.059 0.087 0.000 0.959 6 L HN 0.269 nan 8.230 nan 0.000 0.457 7 E N 2.473 122.772 120.200 0.165 0.000 2.414 7 E HA 0.078 4.430 4.350 0.004 0.000 0.263 7 E C -2.063 174.582 176.600 0.076 0.000 1.000 7 E CA -1.511 54.953 56.400 0.107 0.000 0.914 7 E CB 0.169 29.925 29.700 0.093 0.000 0.948 7 E HN 0.060 nan 8.360 nan 0.000 0.444 8 P HA 0.106 nan 4.420 nan 0.000 0.272 8 P C -2.359 174.745 177.300 -0.327 0.000 1.223 8 P CA -1.198 61.801 63.100 -0.169 0.000 0.784 8 P CB -0.341 31.287 31.700 -0.121 0.000 0.923 9 P HA -0.050 nan 4.420 nan 0.000 0.264 9 P C -1.095 175.927 177.300 -0.464 0.000 1.183 9 P CA 0.549 63.027 63.100 -1.036 0.000 0.763 9 P CB 0.119 30.703 31.700 -1.859 0.000 0.807 10 Y N 2.237 122.300 120.300 -0.394 0.000 2.356 10 Y HA 0.221 4.773 4.550 0.003 0.000 0.334 10 Y C 1.375 177.428 175.900 0.254 0.000 0.958 10 Y CA -0.078 57.993 58.100 -0.049 0.000 1.196 10 Y CB 1.223 39.675 38.460 -0.014 0.000 1.137 10 Y HN 0.300 nan 8.280 nan 0.000 0.485 11 T N 3.518 117.944 114.554 -0.214 0.000 2.668 11 T HA 0.333 4.685 4.350 0.004 0.000 0.258 11 T C 0.538 175.048 174.700 -0.317 0.000 1.051 11 T CA 1.531 63.595 62.100 -0.060 0.000 1.155 11 T CB -0.725 68.085 68.868 -0.096 0.000 0.864 11 T HN 1.119 nan 8.240 nan 0.000 0.413 12 G N 0.788 109.115 108.800 -0.789 0.000 2.479 12 G HA2 -0.035 3.927 3.960 0.004 0.000 0.686 12 G HA3 -0.035 3.927 3.960 0.004 0.000 0.686 12 G C -2.242 172.513 174.900 -0.241 0.000 1.295 12 G CA -0.238 44.529 45.100 -0.555 0.000 0.922 12 G HN 0.150 nan 8.290 nan 0.000 0.582 13 P HA 0.172 nan 4.420 nan 0.000 0.230 13 P C 1.119 178.374 177.300 -0.075 0.000 1.168 13 P CA 0.575 63.642 63.100 -0.056 0.000 0.793 13 P CB 0.146 31.847 31.700 0.002 0.000 0.851 14 c N 1.755 120.292 118.600 -0.104 0.000 2.700 14 c HA 0.132 4.704 4.570 0.004 0.000 0.397 14 c C 1.776 175.784 174.090 -0.137 0.000 1.301 14 c CA -0.046 56.208 56.329 -0.125 0.000 2.219 14 c CB 0.013 42.420 42.510 -0.173 0.000 2.699 14 c HN 0.243 nan 8.230 nan 0.000 0.669 15 K N 1.206 121.537 120.400 -0.115 0.000 2.498 15 K HA 0.268 4.591 4.320 0.004 0.000 0.207 15 K C 0.471 177.008 176.600 -0.105 0.000 1.033 15 K CA 0.033 56.261 56.287 -0.100 0.000 1.138 15 K CB 0.155 32.614 32.500 -0.070 0.000 0.860 15 K HN 0.685 nan 8.250 nan 0.000 0.490 16 A N 1.722 124.459 122.820 -0.140 0.000 2.301 16 A HA 0.491 4.813 4.320 0.004 0.000 0.287 16 A C -0.048 177.459 177.584 -0.128 0.000 1.274 16 A CA -0.353 51.608 52.037 -0.127 0.000 0.865 16 A CB 0.438 19.352 19.000 -0.144 0.000 1.324 16 A HN 0.304 nan 8.150 nan 0.000 0.508 17 R N -0.242 120.193 120.500 -0.109 0.000 2.855 17 R HA 0.466 4.808 4.340 0.004 0.000 0.261 17 R C -1.848 174.398 176.300 -0.091 0.000 1.826 17 R CA -0.028 56.014 56.100 -0.096 0.000 1.435 17 R CB 0.076 30.335 30.300 -0.069 0.000 1.383 17 R HN 0.638 nan 8.270 nan 0.000 0.583 18 I N 4.065 124.570 120.570 -0.109 0.000 2.460 18 I HA 0.376 4.548 4.170 0.004 0.000 0.298 18 I C 0.219 176.261 176.117 -0.125 0.000 0.989 18 I CA -1.087 60.168 61.300 -0.076 0.000 1.173 18 I CB 2.083 40.070 38.000 -0.021 0.000 1.338 18 I HN 0.365 nan 8.210 nan 0.000 0.456 19 I N 6.196 126.701 120.570 -0.109 0.000 2.342 19 I HA 0.328 4.500 4.170 0.004 0.000 0.291 19 I C 0.220 176.227 176.117 -0.183 0.000 1.010 19 I CA -0.302 60.888 61.300 -0.182 0.000 1.308 19 I CB 0.350 38.270 38.000 -0.133 0.000 1.400 19 I HN 0.477 nan 8.210 nan 0.000 0.488 20 R N 4.683 124.972 120.500 -0.351 0.000 2.905 20 R HA 0.566 4.908 4.340 0.004 0.000 0.260 20 R C -1.548 174.766 176.300 0.023 0.000 1.086 20 R CA -1.146 54.874 56.100 -0.132 0.000 0.978 20 R CB 1.745 31.872 30.300 -0.287 0.000 1.215 20 R HN 0.312 nan 8.270 nan 0.000 0.480 21 Y N 0.469 121.000 120.300 0.385 0.000 2.393 21 Y HA 0.440 4.992 4.550 0.004 0.000 0.341 21 Y C 0.200 176.502 175.900 0.670 0.000 0.988 21 Y CA -0.859 57.514 58.100 0.456 0.000 1.078 21 Y CB 1.278 39.888 38.460 0.250 0.000 1.203 21 Y HN 0.498 nan 8.280 nan 0.000 0.453 22 F N 0.365 120.637 119.950 0.536 0.000 2.712 22 F HA 0.719 5.247 4.527 0.001 0.000 0.367 22 F C -1.776 174.235 175.800 0.353 0.000 1.132 22 F CA -2.006 56.226 58.000 0.386 0.000 1.066 22 F CB 1.031 40.027 39.000 -0.007 0.000 1.416 22 F HN 0.361 nan 8.300 nan 0.000 0.515 23 Y N 1.850 122.267 120.300 0.196 0.000 2.331 23 Y HA 0.428 4.982 4.550 0.006 0.000 0.338 23 Y C -0.834 175.056 175.900 -0.017 0.000 0.992 23 Y CA -1.040 57.055 58.100 -0.009 0.000 1.121 23 Y CB 0.917 39.461 38.460 0.140 0.000 1.184 23 Y HN 0.710 nan 8.280 nan 0.000 0.469 24 N N 4.839 122.995 118.700 -0.906 0.000 2.699 24 N HA 0.248 4.990 4.740 0.004 0.000 0.232 24 N C 0.519 175.671 175.510 -0.597 0.000 1.027 24 N CA 0.479 53.244 53.050 -0.476 0.000 0.920 24 N CB 1.236 39.504 38.487 -0.365 0.000 1.148 24 N HN 0.942 nan 8.380 nan 0.000 0.509 25 A N 3.621 126.292 122.820 -0.248 0.000 2.042 25 A HA -0.217 4.105 4.320 0.004 0.000 0.222 25 A C 1.905 179.479 177.584 -0.017 0.000 1.167 25 A CA 1.582 53.641 52.037 0.036 0.000 0.649 25 A CB -0.110 19.027 19.000 0.227 0.000 0.809 25 A HN 0.685 nan 8.150 nan 0.000 0.457 26 K N -0.771 119.604 120.400 -0.042 0.000 2.116 26 K HA 0.150 4.472 4.320 0.004 0.000 0.203 26 K C 1.863 178.435 176.600 -0.047 0.000 1.052 26 K CA 1.062 57.337 56.287 -0.020 0.000 0.952 26 K CB -0.139 32.361 32.500 0.001 0.000 0.729 26 K HN 0.400 nan 8.250 nan 0.000 0.446 27 A N 0.351 123.108 122.820 -0.105 0.000 2.348 27 A HA 0.304 4.627 4.320 0.004 0.000 0.224 27 A C 1.277 178.785 177.584 -0.126 0.000 1.227 27 A CA 0.435 52.411 52.037 -0.102 0.000 0.885 27 A CB -0.073 18.860 19.000 -0.112 0.000 0.933 27 A HN 0.332 nan 8.150 nan 0.000 0.506 28 G N -0.527 108.165 108.800 -0.180 0.000 2.198 28 G HA2 -0.084 3.878 3.960 0.004 0.000 0.260 28 G HA3 -0.084 3.878 3.960 0.004 0.000 0.260 28 G C -0.176 174.620 174.900 -0.172 0.000 1.025 28 G CA 0.902 45.930 45.100 -0.119 0.000 0.769 28 G HN 1.525 nan 8.290 nan 0.000 0.507 29 L N -4.326 116.668 121.223 -0.382 0.000 2.568 29 L HA 0.787 5.130 4.340 0.004 0.000 0.257 29 L C 0.168 176.820 176.870 -0.364 0.000 1.024 29 L CA -1.969 52.718 54.840 -0.254 0.000 0.854 29 L CB 0.285 42.269 42.059 -0.124 0.000 1.460 29 L HN 0.087 nan 8.230 nan 0.000 0.409 30 c N 0.895 119.393 118.600 -0.169 0.000 2.585 30 c HA 0.635 5.207 4.570 0.004 0.000 0.406 30 c C 0.509 174.541 174.090 -0.097 0.000 1.312 30 c CA 0.007 56.254 56.329 -0.137 0.000 1.924 30 c CB -0.116 42.401 42.510 0.010 0.000 2.578 30 c HN 0.782 nan 8.230 nan 0.000 0.580 31 Q N 0.510 120.139 119.800 -0.285 0.000 2.572 31 Q HA 0.636 4.978 4.340 0.004 0.000 0.284 31 Q C -0.159 175.802 176.000 -0.065 0.000 1.091 31 Q CA -0.510 55.179 55.803 -0.190 0.000 0.840 31 Q CB 2.077 30.635 28.738 -0.300 0.000 1.433 31 Q HN 0.812 nan 8.270 nan 0.000 0.471 32 T N -1.343 113.199 114.554 -0.019 0.000 2.918 32 T HA 0.795 5.147 4.350 0.004 0.000 0.286 32 T C -0.723 174.154 174.700 0.296 0.000 1.026 32 T CA -0.636 61.421 62.100 -0.073 0.000 1.031 32 T CB 0.869 69.547 68.868 -0.316 0.000 1.046 32 T HN 0.512 nan 8.240 nan 0.000 0.479 33 F N -0.974 119.007 119.950 0.052 0.000 2.741 33 F HA 0.719 5.248 4.527 0.003 0.000 0.313 33 F C -2.046 173.787 175.800 0.054 0.000 1.153 33 F CA -1.748 56.307 58.000 0.091 0.000 0.931 33 F CB 0.749 39.834 39.000 0.142 0.000 1.335 33 F HN 0.447 nan 8.300 nan 0.000 0.460 34 V N 3.406 123.206 119.914 -0.190 0.000 2.348 34 V HA 0.216 4.339 4.120 0.004 0.000 0.270 34 V C -0.967 174.985 176.094 -0.237 0.000 1.037 34 V CA -0.452 61.703 62.300 -0.243 0.000 0.872 34 V CB 0.382 32.164 31.823 -0.068 0.000 1.002 34 V HN 0.745 nan 8.190 nan 0.000 0.464 35 Y N 3.899 123.882 120.300 -0.528 0.000 2.310 35 Y HA 0.581 5.133 4.550 0.003 0.000 0.326 35 Y C 1.251 177.064 175.900 -0.144 0.000 1.151 35 Y CA -0.637 57.301 58.100 -0.270 0.000 1.195 35 Y CB 1.850 40.129 38.460 -0.301 0.000 1.210 35 Y HN 0.577 nan 8.280 nan 0.000 0.483 36 G N 2.062 110.634 108.800 -0.381 0.000 2.534 36 G HA2 0.235 4.197 3.960 0.004 0.000 0.217 36 G HA3 0.235 4.197 3.960 0.004 0.000 0.217 36 G C 1.021 175.554 174.900 -0.612 0.000 1.128 36 G CA 0.526 45.372 45.100 -0.422 0.000 0.784 36 G HN 1.697 nan 8.290 nan 0.000 0.542 37 G N -1.968 106.062 108.800 -1.283 0.000 2.284 37 G HA2 -0.139 3.823 3.960 0.004 0.000 0.201 37 G HA3 -0.139 3.823 3.960 0.004 0.000 0.201 37 G C 0.356 174.932 174.900 -0.541 0.000 0.998 37 G CA 0.334 44.928 45.100 -0.843 0.000 0.651 37 G HN 1.511 nan 8.290 nan 0.000 0.489 38 c N -1.643 116.700 118.600 -0.428 0.000 3.241 38 c HA 0.848 5.421 4.570 0.004 0.000 0.312 38 c C 0.650 174.878 174.090 0.231 0.000 1.350 38 c CA -0.360 55.975 56.329 0.010 0.000 1.415 38 c CB 1.384 43.889 42.510 -0.010 0.000 1.770 38 c HN 1.111 nan 8.230 nan 0.000 0.466 39 R N 0.067 120.716 120.500 0.249 0.000 3.205 39 R HA -0.068 4.274 4.340 0.004 0.000 0.249 39 R C 0.362 176.902 176.300 0.400 0.000 0.937 39 R CA 0.882 57.138 56.100 0.260 0.000 0.641 39 R CB -1.903 28.545 30.300 0.246 0.000 1.114 39 R HN 1.373 nan 8.270 nan 0.000 0.451 40 A N 1.291 124.304 122.820 0.322 0.000 2.327 40 A HA 0.454 4.776 4.320 0.004 0.000 0.255 40 A C 0.620 178.210 177.584 0.011 0.000 1.099 40 A CA 0.006 52.140 52.037 0.162 0.000 0.801 40 A CB 0.599 19.468 19.000 -0.217 0.000 1.062 40 A HN 0.355 nan 8.150 nan 0.000 0.496 41 K N -0.870 119.498 120.400 -0.053 0.000 2.288 41 K HA 0.401 4.723 4.320 0.004 0.000 0.234 41 K C 0.689 177.121 176.600 -0.280 0.000 1.037 41 K CA -0.810 55.372 56.287 -0.175 0.000 0.914 41 K CB 1.064 33.459 32.500 -0.176 0.000 1.197 41 K HN 0.596 nan 8.250 nan 0.000 0.471 42 R N 0.334 120.595 120.500 -0.398 0.000 2.193 42 R HA 0.002 4.344 4.340 0.004 0.000 0.213 42 R C 0.600 176.471 176.300 -0.716 0.000 1.055 42 R CA 0.432 56.081 56.100 -0.752 0.000 0.995 42 R CB -0.107 29.413 30.300 -1.302 0.000 0.893 42 R HN 0.284 nan 8.270 nan 0.000 0.459 43 N N 1.983 120.538 118.700 -0.243 0.000 2.968 43 N HA -0.008 4.734 4.740 0.004 0.000 0.271 43 N C -1.393 174.158 175.510 0.068 0.000 1.174 43 N CA 0.109 53.231 53.050 0.121 0.000 1.096 43 N CB -0.127 38.551 38.487 0.318 0.000 1.403 43 N HN 0.088 nan 8.380 nan 0.000 0.522 44 N N 2.972 121.552 118.700 -0.201 0.000 3.193 44 N HA 0.087 4.829 4.740 0.004 0.000 0.234 44 N C -1.871 173.450 175.510 -0.315 0.000 1.267 44 N CA -0.228 52.832 53.050 0.016 0.000 0.875 44 N CB -0.267 38.158 38.487 -0.102 0.000 1.592 44 N HN -0.050 nan 8.380 nan 0.000 0.648 45 F N 1.453 121.535 119.950 0.220 0.000 2.575 45 F HA 0.534 5.063 4.527 0.003 0.000 0.330 45 F C 1.772 177.684 175.800 0.186 0.000 1.056 45 F CA -0.750 57.341 58.000 0.152 0.000 0.964 45 F CB 1.618 40.700 39.000 0.138 0.000 1.258 45 F HN 0.214 nan 8.300 nan 0.000 0.484 46 K N -0.098 120.488 120.400 0.309 0.000 2.379 46 K HA 0.146 4.468 4.320 0.004 0.000 0.194 46 K C -0.127 176.604 176.600 0.219 0.000 1.031 46 K CA 0.382 56.806 56.287 0.228 0.000 1.037 46 K CB 0.327 32.909 32.500 0.136 0.000 0.824 46 K HN 0.600 nan 8.250 nan 0.000 0.516 47 S N -1.863 113.905 115.700 0.112 0.000 2.579 47 S HA 0.533 5.005 4.470 0.004 0.000 0.272 47 S C 0.397 174.630 174.600 -0.613 0.000 1.141 47 S CA -0.630 57.444 58.200 -0.211 0.000 0.843 47 S CB 1.878 65.013 63.200 -0.109 0.000 1.122 47 S HN -0.019 nan 8.310 nan 0.000 0.468 48 A N 0.734 122.862 122.820 -1.152 0.000 2.014 48 A HA 0.040 4.362 4.320 0.004 0.000 0.218 48 A C 1.897 179.223 177.584 -0.430 0.000 1.163 48 A CA 1.499 52.966 52.037 -0.950 0.000 0.652 48 A CB -0.868 17.665 19.000 -0.779 0.000 0.808 48 A HN 0.969 nan 8.150 nan 0.000 0.449 49 E N -0.028 119.981 120.200 -0.318 0.000 2.072 49 E HA -0.211 4.142 4.350 0.004 0.000 0.190 49 E C 1.162 177.636 176.600 -0.211 0.000 0.982 49 E CA 1.226 57.503 56.400 -0.204 0.000 0.803 49 E CB -0.105 29.513 29.700 -0.137 0.000 0.755 49 E HN 0.492 nan 8.360 nan 0.000 0.453 50 D N 0.451 120.733 120.400 -0.197 0.000 2.092 50 D HA -0.190 4.452 4.640 0.004 0.000 0.193 50 D C 2.036 178.010 176.300 -0.543 0.000 0.994 50 D CA 1.251 55.151 54.000 -0.165 0.000 0.828 50 D CB -0.902 39.934 40.800 0.062 0.000 0.963 50 D HN 0.256 nan 8.370 nan 0.000 0.450 51 c N 0.604 118.680 118.600 -0.873 0.000 2.403 51 c HA -0.178 4.394 4.570 0.004 0.000 0.277 51 c C 2.540 176.243 174.090 -0.644 0.000 1.248 51 c CA 0.749 56.218 56.329 -1.434 0.000 1.762 51 c CB -0.896 41.243 42.510 -0.619 0.000 2.014 51 c HN 0.246 nan 8.230 nan 0.000 0.486 52 M N 0.256 119.646 119.600 -0.350 0.000 2.200 52 M HA -0.016 4.466 4.480 0.004 0.000 0.265 52 M C 2.290 178.488 176.300 -0.170 0.000 1.066 52 M CA 1.497 56.690 55.300 -0.178 0.000 1.127 52 M CB -1.233 31.296 32.600 -0.119 0.000 1.379 52 M HN 0.474 nan 8.290 nan 0.000 0.420 53 R N -0.952 119.442 120.500 -0.177 0.000 2.066 53 R HA -0.071 4.271 4.340 0.004 0.000 0.232 53 R C 2.205 178.442 176.300 -0.105 0.000 1.131 53 R CA 1.823 57.855 56.100 -0.113 0.000 0.955 53 R CB -0.817 29.436 30.300 -0.078 0.000 0.851 53 R HN 0.332 nan 8.270 nan 0.000 0.432 54 T N 0.129 114.609 114.554 -0.124 0.000 2.701 54 T HA -0.119 4.233 4.350 0.004 0.000 0.263 54 T C 1.755 176.407 174.700 -0.081 0.000 1.040 54 T CA 1.183 63.284 62.100 0.001 0.000 1.147 54 T CB -0.095 68.924 68.868 0.251 0.000 0.865 54 T HN 0.344 nan 8.240 nan 0.000 0.426 55 c N 1.680 120.156 118.600 -0.207 0.000 2.974 55 c HA 0.484 5.056 4.570 0.004 0.000 0.282 55 c C 1.665 175.347 174.090 -0.680 0.000 1.292 55 c CA -1.637 54.415 56.329 -0.462 0.000 1.710 55 c CB -1.263 40.939 42.510 -0.514 0.000 2.036 55 c HN 0.634 nan 8.230 nan 0.000 0.629 56 G N 0.790 109.398 108.800 -0.321 0.000 2.093 56 G HA2 0.319 4.281 3.960 0.004 0.000 0.257 56 G HA3 0.319 4.281 3.960 0.004 0.000 0.257 56 G C 1.062 175.881 174.900 -0.134 0.000 1.004 56 G CA 0.884 45.893 45.100 -0.152 0.000 0.949 56 G HN 1.183 nan 8.290 nan 0.000 0.400 57 G N 1.141 109.972 108.800 0.051 0.000 2.393 57 G HA2 0.164 4.126 3.960 0.004 0.000 0.299 57 G HA3 0.164 4.126 3.960 0.004 0.000 0.299 57 G C 0.732 175.616 174.900 -0.026 0.000 0.990 57 G CA 0.626 45.783 45.100 0.095 0.000 1.118 57 G HN 1.808 nan 8.290 nan 0.000 0.513 58 A N 0.000 122.708 122.820 -0.187 0.000 2.254 58 A HA 0.000 4.322 4.320 0.004 0.000 0.244 58 A CA 0.000 51.907 52.037 -0.217 0.000 0.836 58 A CB 0.000 18.712 19.000 -0.481 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486