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 1tfx_1_C DATA FIRST_RESID 1 DATA SEQUENCE KPDFcFLEED PGIcRGYITR YFYNNQTKQc ERFKYGGcLG NMNNFETLEE DATA SEQUENCE cKNIcEDG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.530 176.600 -0.116 0.000 0.988 1 K CA 0.000 56.203 56.287 -0.140 0.000 0.838 1 K CB 0.000 32.392 32.500 -0.179 0.000 1.064 2 P HA 0.114 nan 4.420 nan 0.000 0.272 2 P C -0.047 177.091 177.300 -0.270 0.000 1.240 2 P CA -0.375 62.493 63.100 -0.388 0.000 0.791 2 P CB 0.533 31.702 31.700 -0.885 0.000 0.978 3 D N -0.135 120.229 120.400 -0.060 0.000 2.149 3 D HA -0.142 4.498 4.640 0.001 0.000 0.198 3 D C 1.611 178.039 176.300 0.214 0.000 0.990 3 D CA 1.237 55.334 54.000 0.162 0.000 0.839 3 D CB -0.569 40.316 40.800 0.142 0.000 0.948 3 D HN 0.499 nan 8.370 nan 0.000 0.460 4 F N 0.140 120.188 119.950 0.163 0.000 2.373 4 F HA -0.127 4.400 4.527 0.001 0.000 0.300 4 F C 2.021 177.869 175.800 0.080 0.000 1.080 4 F CA 0.039 58.104 58.000 0.108 0.000 1.417 4 F CB -1.473 37.559 39.000 0.054 0.000 1.070 4 F HN -0.065 nan 8.300 nan 0.000 0.546 5 c N 0.207 118.717 118.600 -0.150 0.000 2.449 5 c HA -0.027 4.544 4.570 0.001 0.000 0.283 5 c C 1.977 175.869 174.090 -0.329 0.000 1.453 5 c CA 0.380 56.554 56.329 -0.258 0.000 1.779 5 c CB -2.020 40.028 42.510 -0.769 0.000 1.779 5 c HN 0.513 nan 8.230 nan 0.000 0.546 6 F N 0.011 120.062 119.950 0.169 0.000 2.695 6 F HA 0.343 4.870 4.527 0.001 0.000 0.303 6 F C 0.797 176.677 175.800 0.133 0.000 1.091 6 F CA -0.114 57.981 58.000 0.159 0.000 1.300 6 F CB -0.356 38.700 39.000 0.093 0.000 1.071 6 F HN -0.011 nan 8.300 nan 0.000 0.578 7 L N 1.004 122.369 121.223 0.237 0.000 2.371 7 L HA 0.190 4.531 4.340 0.001 0.000 0.272 7 L C 0.610 177.552 176.870 0.120 0.000 1.124 7 L CA -0.353 54.586 54.840 0.165 0.000 0.816 7 L CB 0.574 42.719 42.059 0.143 0.000 1.129 7 L HN 0.102 nan 8.230 nan 0.000 0.448 8 E N 1.898 122.139 120.200 0.069 0.000 2.392 8 E HA 0.076 4.426 4.350 0.001 0.000 0.259 8 E C -0.354 176.182 176.600 -0.107 0.000 1.108 8 E CA -0.472 55.936 56.400 0.013 0.000 0.916 8 E CB 0.630 30.330 29.700 -0.001 0.000 0.989 8 E HN 0.549 nan 8.360 nan 0.000 0.432 9 E N 1.173 121.185 120.200 -0.315 0.000 2.415 9 E HA 0.057 4.407 4.350 0.001 0.000 0.262 9 E C -0.685 175.691 176.600 -0.373 0.000 1.038 9 E CA -0.145 55.847 56.400 -0.681 0.000 0.921 9 E CB 0.528 29.274 29.700 -1.590 0.000 0.950 9 E HN 0.219 nan 8.360 nan 0.000 0.438 10 D N 2.833 123.086 120.400 -0.246 0.000 2.365 10 D HA 0.232 4.873 4.640 0.001 0.000 0.235 10 D C -2.255 174.169 176.300 0.206 0.000 1.368 10 D CA -2.213 51.778 54.000 -0.015 0.000 1.001 10 D CB 1.681 42.485 40.800 0.006 0.000 1.364 10 D HN 0.147 nan 8.370 nan 0.000 0.577 11 P HA 0.143 nan 4.420 nan 0.000 0.219 11 P C 0.498 177.882 177.300 0.141 0.000 1.146 11 P CA 1.162 64.423 63.100 0.268 0.000 0.808 11 P CB 0.152 31.936 31.700 0.139 0.000 0.779 12 G N -0.062 108.797 108.800 0.098 0.000 2.660 12 G HA2 -0.210 3.750 3.960 0.001 0.000 0.247 12 G HA3 -0.210 3.750 3.960 0.001 0.000 0.247 12 G C 0.406 175.292 174.900 -0.024 0.000 1.328 12 G CA -0.179 44.937 45.100 0.027 0.000 0.884 12 G HN 0.299 nan 8.290 nan 0.000 0.531 13 I N -2.279 118.265 120.570 -0.042 0.000 3.956 13 I HA 0.417 4.587 4.170 0.001 0.000 0.333 13 I C 1.006 177.085 176.117 -0.063 0.000 1.302 13 I CA -0.327 60.949 61.300 -0.040 0.000 1.122 13 I CB -0.235 37.749 38.000 -0.026 0.000 1.013 13 I HN 0.421 nan 8.210 nan 0.000 0.405 14 c N 1.635 120.170 118.600 -0.109 0.000 2.459 14 c HA 0.365 4.935 4.570 0.001 0.000 0.374 14 c C 1.455 175.481 174.090 -0.107 0.000 1.241 14 c CA -0.389 55.869 56.329 -0.118 0.000 2.352 14 c CB 0.681 43.091 42.510 -0.167 0.000 2.490 14 c HN 0.452 nan 8.230 nan 0.000 0.583 15 R N 0.959 121.414 120.500 -0.076 0.000 2.978 15 R HA 0.258 4.598 4.340 0.001 0.000 0.298 15 R C 0.718 176.995 176.300 -0.038 0.000 1.296 15 R CA -0.151 55.919 56.100 -0.051 0.000 1.181 15 R CB 0.016 30.292 30.300 -0.039 0.000 1.348 15 R HN 0.877 nan 8.270 nan 0.000 0.585 16 G N -0.603 108.159 108.800 -0.064 0.000 2.477 16 G HA2 0.096 4.057 3.960 0.001 0.000 0.304 16 G HA3 0.096 4.057 3.960 0.001 0.000 0.304 16 G C -1.297 173.633 174.900 0.049 0.000 1.175 16 G CA -0.293 44.789 45.100 -0.031 0.000 0.907 16 G HN 0.270 nan 8.290 nan 0.000 0.509 17 Y N 1.535 121.781 120.300 -0.090 0.000 2.836 17 Y HA 0.479 5.030 4.550 0.001 0.000 0.359 17 Y C -0.061 175.786 175.900 -0.088 0.000 1.060 17 Y CA -1.403 56.646 58.100 -0.084 0.000 1.161 17 Y CB -0.036 38.389 38.460 -0.059 0.000 1.225 17 Y HN 0.242 nan 8.280 nan 0.000 0.621 18 I N 2.917 123.368 120.570 -0.200 0.000 2.312 18 I HA 0.202 4.373 4.170 0.001 0.000 0.290 18 I C 0.299 176.210 176.117 -0.343 0.000 1.008 18 I CA -0.521 60.658 61.300 -0.201 0.000 1.226 18 I CB 1.294 39.250 38.000 -0.073 0.000 1.371 18 I HN 0.260 nan 8.210 nan 0.000 0.468 19 T N 7.383 121.734 114.554 -0.338 0.000 2.799 19 T HA 0.327 4.677 4.350 0.001 0.000 0.296 19 T C 0.178 174.623 174.700 -0.425 0.000 0.947 19 T CA -0.090 61.764 62.100 -0.411 0.000 1.141 19 T CB 0.118 68.811 68.868 -0.291 0.000 0.891 19 T HN 0.527 nan 8.240 nan 0.000 0.533 20 R N 1.619 121.729 120.500 -0.650 0.000 2.831 20 R HA 0.508 4.849 4.340 0.001 0.000 0.266 20 R C -1.483 174.558 176.300 -0.431 0.000 1.051 20 R CA -0.940 54.864 56.100 -0.494 0.000 0.943 20 R CB 1.617 31.682 30.300 -0.391 0.000 1.228 20 R HN 0.501 nan 8.270 nan 0.000 0.467 21 Y N 0.649 121.199 120.300 0.417 0.000 2.468 21 Y HA 0.536 5.086 4.550 0.001 0.000 0.342 21 Y C -0.248 176.099 175.900 0.744 0.000 1.021 21 Y CA -0.941 57.499 58.100 0.567 0.000 1.079 21 Y CB 1.401 40.063 38.460 0.336 0.000 1.226 21 Y HN 0.463 nan 8.280 nan 0.000 0.460 22 F N 0.247 120.467 119.950 0.449 0.000 2.599 22 F HA 0.564 5.091 4.527 0.001 0.000 0.311 22 F C -1.835 174.123 175.800 0.263 0.000 1.076 22 F CA -2.102 56.043 58.000 0.242 0.000 0.937 22 F CB 0.914 39.708 39.000 -0.343 0.000 1.282 22 F HN 0.414 nan 8.300 nan 0.000 0.460 23 Y N 3.828 124.131 120.300 0.005 0.000 2.539 23 Y HA 0.308 4.858 4.550 0.001 0.000 0.352 23 Y C 0.139 175.815 175.900 -0.373 0.000 1.004 23 Y CA -0.649 57.317 58.100 -0.223 0.000 1.278 23 Y CB 0.090 38.494 38.460 -0.093 0.000 1.136 23 Y HN 0.768 nan 8.280 nan 0.000 0.528 24 N N 4.899 122.941 118.700 -1.097 0.000 2.421 24 N HA -0.071 4.670 4.740 0.001 0.000 0.260 24 N C 0.328 175.347 175.510 -0.818 0.000 1.173 24 N CA 0.161 52.752 53.050 -0.765 0.000 0.960 24 N CB -0.171 37.954 38.487 -0.603 0.000 1.273 24 N HN 0.873 nan 8.380 nan 0.000 0.497 25 N N 2.338 120.721 118.700 -0.530 0.000 2.519 25 N HA -0.197 4.543 4.740 0.001 0.000 0.186 25 N C 1.215 176.643 175.510 -0.136 0.000 1.062 25 N CA 0.896 53.763 53.050 -0.305 0.000 0.910 25 N CB 0.094 38.630 38.487 0.082 0.000 0.958 25 N HN 0.597 nan 8.380 nan 0.000 0.445 26 Q N 0.133 119.853 119.800 -0.134 0.000 2.084 26 Q HA -0.036 4.305 4.340 0.001 0.000 0.194 26 Q C 1.570 177.518 176.000 -0.088 0.000 0.969 26 Q CA 1.597 57.364 55.803 -0.060 0.000 0.829 26 Q CB 0.057 28.781 28.738 -0.023 0.000 0.904 26 Q HN 0.617 nan 8.270 nan 0.000 0.464 27 T N -1.548 112.924 114.554 -0.137 0.000 3.118 27 T HA 0.073 4.423 4.350 0.001 0.000 0.260 27 T C 0.079 174.688 174.700 -0.151 0.000 1.139 27 T CA 0.292 62.321 62.100 -0.119 0.000 1.085 27 T CB -0.117 68.681 68.868 -0.118 0.000 0.934 27 T HN 0.268 nan 8.240 nan 0.000 0.518 28 K N 1.785 122.032 120.400 -0.257 0.000 3.419 28 K HA -0.205 4.115 4.320 0.001 0.000 0.272 28 K C -0.287 176.229 176.600 -0.141 0.000 0.973 28 K CA 0.688 56.838 56.287 -0.229 0.000 0.749 28 K CB -1.805 30.706 32.500 0.018 0.000 1.403 28 K HN 0.931 nan 8.250 nan 0.000 0.456 29 Q N -2.055 117.527 119.800 -0.365 0.000 2.527 29 Q HA 0.480 4.820 4.340 0.001 0.000 0.280 29 Q C -0.911 174.969 176.000 -0.201 0.000 0.977 29 Q CA -1.210 54.530 55.803 -0.106 0.000 0.837 29 Q CB 1.150 29.839 28.738 -0.082 0.000 1.454 29 Q HN 0.169 nan 8.270 nan 0.000 0.387 30 c N 1.432 120.024 118.600 -0.013 0.000 2.601 30 c HA 0.474 5.045 4.570 0.001 0.000 0.409 30 c C 0.052 174.087 174.090 -0.093 0.000 1.293 30 c CA 0.297 56.600 56.329 -0.044 0.000 2.101 30 c CB -0.498 42.034 42.510 0.035 0.000 2.639 30 c HN 0.779 nan 8.230 nan 0.000 0.592 31 E N 0.256 120.348 120.200 -0.180 0.000 2.445 31 E HA 0.474 4.824 4.350 0.001 0.000 0.273 31 E C -0.753 176.011 176.600 0.274 0.000 0.961 31 E CA -0.904 55.484 56.400 -0.020 0.000 0.807 31 E CB 1.558 31.153 29.700 -0.175 0.000 1.362 31 E HN 0.593 nan 8.360 nan 0.000 0.453 32 R N 1.430 122.095 120.500 0.274 0.000 2.486 32 R HA 0.527 4.868 4.340 0.001 0.000 0.286 32 R C -1.263 175.236 176.300 0.332 0.000 0.999 32 R CA -0.198 55.986 56.100 0.140 0.000 0.993 32 R CB 0.535 30.836 30.300 0.003 0.000 1.084 32 R HN 0.464 nan 8.270 nan 0.000 0.487 33 F N 0.274 120.182 119.950 -0.069 0.000 2.923 33 F HA 0.550 5.078 4.527 0.001 0.000 0.323 33 F C -1.853 173.845 175.800 -0.170 0.000 1.189 33 F CA -1.347 56.607 58.000 -0.076 0.000 0.930 33 F CB 1.087 40.023 39.000 -0.107 0.000 1.414 33 F HN 0.170 nan 8.300 nan 0.000 0.496 34 K N 1.741 121.919 120.400 -0.371 0.000 2.425 34 K HA 0.269 4.590 4.320 0.001 0.000 0.259 34 K C -1.929 174.435 176.600 -0.393 0.000 0.978 34 K CA -0.397 55.584 56.287 -0.511 0.000 0.883 34 K CB 1.765 34.017 32.500 -0.413 0.000 1.110 34 K HN 0.786 nan 8.250 nan 0.000 0.436 35 Y N 0.523 120.417 120.300 -0.676 0.000 2.310 35 Y HA 0.326 4.876 4.550 0.001 0.000 0.326 35 Y C 1.303 177.091 175.900 -0.187 0.000 1.151 35 Y CA -0.066 57.807 58.100 -0.380 0.000 1.195 35 Y CB 1.440 39.648 38.460 -0.420 0.000 1.210 35 Y HN 0.755 nan 8.280 nan 0.000 0.483 36 G N 1.883 110.381 108.800 -0.504 0.000 2.650 36 G HA2 0.267 4.227 3.960 0.001 0.000 0.214 36 G HA3 0.267 4.227 3.960 0.001 0.000 0.214 36 G C 1.038 175.597 174.900 -0.567 0.000 1.136 36 G CA 0.397 45.246 45.100 -0.418 0.000 0.789 36 G HN 1.614 nan 8.290 nan 0.000 0.536 37 G N -1.782 106.301 108.800 -1.194 0.000 2.201 37 G HA2 -0.163 3.798 3.960 0.001 0.000 0.212 37 G HA3 -0.163 3.798 3.960 0.001 0.000 0.212 37 G C 0.360 174.943 174.900 -0.528 0.000 0.994 37 G CA 0.393 45.075 45.100 -0.697 0.000 0.644 37 G HN 1.625 nan 8.290 nan 0.000 0.508 38 c N -1.106 117.103 118.600 -0.651 0.000 2.985 38 c HA 0.754 5.324 4.570 0.001 0.000 0.314 38 c C 0.985 175.054 174.090 -0.035 0.000 1.215 38 c CA -0.501 55.726 56.329 -0.171 0.000 1.414 38 c CB 0.803 43.246 42.510 -0.111 0.000 1.842 38 c HN 1.541 nan 8.230 nan 0.000 0.477 39 L N 1.696 122.978 121.223 0.099 0.000 3.677 39 L HA -0.171 4.169 4.340 0.001 0.000 0.464 39 L C 0.968 177.936 176.870 0.162 0.000 1.278 39 L CA 0.866 55.768 54.840 0.103 0.000 0.806 39 L CB -1.775 40.308 42.059 0.040 0.000 1.610 39 L HN 1.222 nan 8.230 nan 0.000 0.867 40 G N 0.109 109.078 108.800 0.281 0.000 2.882 40 G HA2 0.574 4.534 3.960 0.001 0.000 0.164 40 G HA3 0.574 4.534 3.960 0.001 0.000 0.164 40 G C 0.108 175.040 174.900 0.052 0.000 1.429 40 G CA 0.437 45.671 45.100 0.223 0.000 1.059 40 G HN 0.476 nan 8.290 nan 0.000 0.581 41 N N -2.127 116.557 118.700 -0.028 0.000 3.038 41 N HA 0.241 4.981 4.740 0.001 0.000 0.307 41 N C 0.939 176.350 175.510 -0.164 0.000 1.441 41 N CA -0.889 52.123 53.050 -0.064 0.000 0.772 41 N CB 1.027 39.496 38.487 -0.030 0.000 1.651 41 N HN 0.327 nan 8.380 nan 0.000 0.593 42 M N -0.762 118.728 119.600 -0.183 0.000 2.374 42 M HA -0.000 4.480 4.480 0.001 0.000 0.264 42 M C 0.548 176.562 176.300 -0.475 0.000 1.067 42 M CA 0.767 55.837 55.300 -0.383 0.000 1.103 42 M CB -0.515 31.797 32.600 -0.479 0.000 1.402 42 M HN 0.449 nan 8.290 nan 0.000 0.444 43 N N 2.724 121.288 118.700 -0.226 0.000 3.178 43 N HA 0.014 4.754 4.740 0.001 0.000 0.300 43 N C -1.279 174.011 175.510 -0.366 0.000 1.242 43 N CA 0.298 53.224 53.050 -0.207 0.000 1.192 43 N CB -0.364 38.170 38.487 0.078 0.000 1.463 43 N HN 0.140 nan 8.380 nan 0.000 0.539 44 N N 2.404 120.636 118.700 -0.781 0.000 2.752 44 N HA 0.153 4.893 4.740 0.001 0.000 0.268 44 N C -1.948 173.213 175.510 -0.580 0.000 1.190 44 N CA -0.272 52.533 53.050 -0.409 0.000 0.897 44 N CB 0.080 38.364 38.487 -0.337 0.000 1.515 44 N HN -0.015 nan 8.380 nan 0.000 0.567 45 F N 0.904 120.959 119.950 0.174 0.000 2.532 45 F HA 0.464 4.992 4.527 0.001 0.000 0.321 45 F C 1.721 177.638 175.800 0.196 0.000 1.089 45 F CA -0.801 57.283 58.000 0.140 0.000 0.926 45 F CB 1.727 40.821 39.000 0.157 0.000 1.168 45 F HN 0.298 nan 8.300 nan 0.000 0.459 46 E N 0.089 120.465 120.200 0.294 0.000 2.347 46 E HA -0.035 4.316 4.350 0.001 0.000 0.196 46 E C 0.301 177.078 176.600 0.296 0.000 1.008 46 E CA 0.999 57.538 56.400 0.233 0.000 0.852 46 E CB 0.192 29.967 29.700 0.125 0.000 0.783 46 E HN 0.697 nan 8.360 nan 0.000 0.505 47 T N -2.923 111.764 114.554 0.223 0.000 2.896 47 T HA 0.263 4.613 4.350 0.001 0.000 0.297 47 T C 0.442 174.901 174.700 -0.400 0.000 1.108 47 T CA -0.871 61.192 62.100 -0.061 0.000 1.004 47 T CB 1.676 70.502 68.868 -0.069 0.000 1.159 47 T HN -0.063 nan 8.240 nan 0.000 0.499 48 L N 0.831 121.477 121.223 -0.961 0.000 2.156 48 L HA 0.202 4.542 4.340 0.001 0.000 0.208 48 L C 2.504 179.154 176.870 -0.367 0.000 1.095 48 L CA 1.855 56.206 54.840 -0.816 0.000 0.770 48 L CB -0.743 40.833 42.059 -0.806 0.000 0.914 48 L HN 0.973 nan 8.230 nan 0.000 0.439 49 E N -0.228 119.803 120.200 -0.283 0.000 2.023 49 E HA -0.283 4.067 4.350 0.001 0.000 0.196 49 E C 1.948 178.434 176.600 -0.191 0.000 1.003 49 E CA 1.738 58.025 56.400 -0.188 0.000 0.809 49 E CB -0.173 29.447 29.700 -0.134 0.000 0.755 49 E HN 0.627 nan 8.360 nan 0.000 0.449 50 E N 0.106 120.204 120.200 -0.169 0.000 2.065 50 E HA -0.291 4.060 4.350 0.001 0.000 0.201 50 E C 2.305 178.669 176.600 -0.392 0.000 1.016 50 E CA 1.495 57.791 56.400 -0.174 0.000 0.818 50 E CB -0.435 29.236 29.700 -0.049 0.000 0.749 50 E HN 0.393 nan 8.360 nan 0.000 0.453 51 c N 1.243 119.514 118.600 -0.547 0.000 2.393 51 c HA -0.185 4.385 4.570 0.001 0.000 0.276 51 c C 2.397 176.168 174.090 -0.531 0.000 1.215 51 c CA 1.257 57.041 56.329 -0.908 0.000 1.743 51 c CB -0.674 41.575 42.510 -0.436 0.000 2.044 51 c HN 0.338 nan 8.230 nan 0.000 0.464 52 K N 0.202 120.414 120.400 -0.315 0.000 2.147 52 K HA -0.113 4.208 4.320 0.001 0.000 0.205 52 K C 1.757 178.224 176.600 -0.222 0.000 1.049 52 K CA 1.623 57.777 56.287 -0.222 0.000 0.936 52 K CB -0.281 32.125 32.500 -0.157 0.000 0.722 52 K HN 0.536 nan 8.250 nan 0.000 0.446 53 N N 1.144 119.710 118.700 -0.222 0.000 2.062 53 N HA -0.102 4.638 4.740 0.001 0.000 0.191 53 N C 1.872 177.270 175.510 -0.187 0.000 1.042 53 N CA 1.214 54.161 53.050 -0.172 0.000 0.845 53 N CB -0.226 38.180 38.487 -0.135 0.000 1.024 53 N HN 0.127 nan 8.380 nan 0.000 0.424 54 I N -0.123 120.304 120.570 -0.237 0.000 2.193 54 I HA -0.214 3.956 4.170 0.001 0.000 0.240 54 I C 1.888 177.834 176.117 -0.285 0.000 1.084 54 I CA 0.871 62.054 61.300 -0.195 0.000 1.365 54 I CB -0.095 37.852 38.000 -0.088 0.000 1.064 54 I HN 0.142 nan 8.210 nan 0.000 0.410 55 c N -0.252 118.101 118.600 -0.411 0.000 2.518 55 c HA 0.054 4.624 4.570 0.001 0.000 0.283 55 c C 2.569 176.258 174.090 -0.667 0.000 1.351 55 c CA -0.050 55.911 56.329 -0.613 0.000 1.745 55 c CB -0.548 41.531 42.510 -0.719 0.000 2.107 55 c HN 0.435 nan 8.230 nan 0.000 0.502 56 E N 1.039 120.985 120.200 -0.422 0.000 2.011 56 E HA -0.060 4.291 4.350 0.001 0.000 0.191 56 E C -0.095 176.388 176.600 -0.196 0.000 0.979 56 E CA 1.440 57.683 56.400 -0.262 0.000 0.822 56 E CB 0.190 29.811 29.700 -0.132 0.000 0.782 56 E HN 0.704 nan 8.360 nan 0.000 0.459 57 D N -1.374 118.929 120.400 -0.161 0.000 3.809 57 D HA 0.021 4.662 4.640 0.001 0.000 0.144 57 D C -0.347 175.895 176.300 -0.096 0.000 1.034 57 D CA 0.076 54.005 54.000 -0.118 0.000 1.724 57 D CB -1.030 39.717 40.800 -0.088 0.000 0.877 57 D HN 0.213 nan 8.370 nan 0.000 0.858 58 G N 0.000 108.736 108.800 -0.107 0.000 5.446 58 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 58 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 58 G CA 0.000 45.048 45.100 -0.087 0.000 0.502 58 G HN 0.000 nan 8.290 nan 0.000 0.925