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_D 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 0.000 176.488 176.600 -0.187 0.000 0.988 1 K CA 0.000 56.159 56.287 -0.214 0.000 0.838 1 K CB 0.000 32.306 32.500 -0.323 0.000 1.064 2 P HA 0.072 nan 4.420 nan 0.000 0.271 2 P C -0.039 177.080 177.300 -0.301 0.000 1.244 2 P CA -0.359 62.475 63.100 -0.444 0.000 0.793 2 P CB 0.507 31.592 31.700 -1.025 0.000 0.984 3 D N 0.150 120.486 120.400 -0.106 0.000 2.178 3 D HA -0.130 4.510 4.640 0.001 0.000 0.201 3 D C 1.596 178.034 176.300 0.230 0.000 0.980 3 D CA 1.266 55.367 54.000 0.169 0.000 0.842 3 D CB -0.432 40.439 40.800 0.119 0.000 0.948 3 D HN 0.480 nan 8.370 nan 0.000 0.472 4 F N 0.466 120.527 119.950 0.185 0.000 2.494 4 F HA -0.030 4.497 4.527 0.000 0.000 0.298 4 F C 1.918 177.792 175.800 0.122 0.000 1.106 4 F CA -0.385 57.697 58.000 0.136 0.000 1.452 4 F CB -1.490 37.558 39.000 0.080 0.000 1.085 4 F HN -0.087 nan 8.300 nan 0.000 0.569 5 C N 0.106 119.408 119.300 0.004 0.000 2.472 5 C HA 0.006 4.466 4.460 0.001 0.000 0.278 5 C C 2.181 177.085 174.990 -0.144 0.000 1.447 5 C CA 0.377 59.350 59.018 -0.075 0.000 1.773 5 C CB -1.930 25.498 27.740 -0.520 0.000 1.793 5 C HN 0.516 nan 8.230 nan 0.000 0.544 6 F N 0.293 120.351 119.950 0.180 0.000 2.746 6 F HA 0.288 4.815 4.527 0.000 0.000 0.297 6 F C 1.087 176.969 175.800 0.136 0.000 1.113 6 F CA -0.085 58.011 58.000 0.159 0.000 1.367 6 F CB -0.403 38.654 39.000 0.095 0.000 1.111 6 F HN -0.016 nan 8.300 nan 0.000 0.590 7 L N 1.183 122.572 121.223 0.278 0.000 2.483 7 L HA 0.041 4.381 4.340 0.001 0.000 0.276 7 L C 0.585 177.527 176.870 0.120 0.000 1.213 7 L CA 0.053 54.997 54.840 0.173 0.000 0.843 7 L CB 0.178 42.320 42.059 0.137 0.000 1.107 7 L HN 0.138 nan 8.230 nan 0.000 0.487 8 E N 1.393 121.626 120.200 0.055 0.000 2.371 8 E HA 0.094 4.444 4.350 0.001 0.000 0.257 8 E C -0.358 176.143 176.600 -0.164 0.000 1.134 8 E CA -0.570 55.822 56.400 -0.014 0.000 0.919 8 E CB 0.575 30.262 29.700 -0.022 0.000 1.025 8 E HN 0.548 nan 8.360 nan 0.000 0.438 9 E N 1.221 121.189 120.200 -0.386 0.000 2.376 9 E HA 0.069 4.419 4.350 0.001 0.000 0.266 9 E C -0.872 175.448 176.600 -0.466 0.000 1.009 9 E CA -0.137 55.782 56.400 -0.801 0.000 0.902 9 E CB 0.592 29.380 29.700 -1.520 0.000 0.972 9 E HN 0.254 nan 8.360 nan 0.000 0.439 10 D N 3.589 123.770 120.400 -0.365 0.000 2.476 10 D HA 0.243 4.883 4.640 0.001 0.000 0.251 10 D C -2.207 174.176 176.300 0.139 0.000 1.291 10 D CA -2.394 51.554 54.000 -0.086 0.000 0.939 10 D CB 1.831 42.606 40.800 -0.042 0.000 1.221 10 D HN 0.149 nan 8.370 nan 0.000 0.567 11 P HA 0.195 nan 4.420 nan 0.000 0.234 11 P C 0.475 177.866 177.300 0.151 0.000 1.167 11 P CA 0.696 63.967 63.100 0.287 0.000 0.763 11 P CB 0.124 31.920 31.700 0.161 0.000 0.835 12 G N 0.642 109.514 108.800 0.118 0.000 2.681 12 G HA2 -0.245 3.716 3.960 0.001 0.000 0.220 12 G HA3 -0.245 3.716 3.960 0.001 0.000 0.220 12 G C 0.554 175.452 174.900 -0.002 0.000 1.353 12 G CA -0.105 45.027 45.100 0.054 0.000 0.872 12 G HN 0.277 nan 8.290 nan 0.000 0.557 13 I N -2.374 118.181 120.570 -0.026 0.000 3.854 13 I HA 0.370 4.541 4.170 0.001 0.000 0.312 13 I C 1.396 177.482 176.117 -0.051 0.000 1.273 13 I CA -0.185 61.098 61.300 -0.028 0.000 1.298 13 I CB -0.237 37.752 38.000 -0.018 0.000 1.071 13 I HN 0.464 nan 8.210 nan 0.000 0.428 14 c N 2.231 120.778 118.600 -0.088 0.000 2.700 14 c HA 0.211 4.782 4.570 0.001 0.000 0.397 14 c C 1.492 175.523 174.090 -0.099 0.000 1.301 14 c CA -0.081 56.185 56.329 -0.105 0.000 2.219 14 c CB -0.044 42.375 42.510 -0.151 0.000 2.699 14 c HN 0.458 nan 8.230 nan 0.000 0.669 15 R N 1.113 121.568 120.500 -0.075 0.000 3.179 15 R HA 0.272 4.612 4.340 0.001 0.000 0.317 15 R C 0.604 176.879 176.300 -0.041 0.000 1.331 15 R CA -0.155 55.914 56.100 -0.052 0.000 1.184 15 R CB 0.153 30.430 30.300 -0.039 0.000 1.408 15 R HN 0.865 nan 8.270 nan 0.000 0.598 16 G N -0.555 108.206 108.800 -0.066 0.000 2.511 16 G HA2 0.157 4.117 3.960 0.001 0.000 0.316 16 G HA3 0.157 4.117 3.960 0.001 0.000 0.316 16 G C -1.308 173.625 174.900 0.055 0.000 1.210 16 G CA -0.268 44.813 45.100 -0.032 0.000 0.969 16 G HN 0.288 nan 8.290 nan 0.000 0.492 17 Y N 0.915 121.157 120.300 -0.096 0.000 2.562 17 Y HA 0.456 5.006 4.550 0.000 0.000 0.363 17 Y C -0.061 175.788 175.900 -0.085 0.000 0.991 17 Y CA -1.340 56.709 58.100 -0.086 0.000 1.121 17 Y CB -0.131 38.292 38.460 -0.062 0.000 1.159 17 Y HN 0.267 nan 8.280 nan 0.000 0.651 18 I N 1.766 122.213 120.570 -0.205 0.000 2.353 18 I HA 0.297 4.467 4.170 0.001 0.000 0.293 18 I C 0.338 176.263 176.117 -0.321 0.000 0.992 18 I CA -0.654 60.531 61.300 -0.192 0.000 1.268 18 I CB 1.466 39.432 38.000 -0.057 0.000 1.387 18 I HN 0.189 nan 8.210 nan 0.000 0.478 19 T N 6.711 121.082 114.554 -0.306 0.000 2.794 19 T HA 0.413 4.764 4.350 0.001 0.000 0.296 19 T C 0.149 174.615 174.700 -0.390 0.000 0.949 19 T CA -0.502 61.360 62.100 -0.396 0.000 1.101 19 T CB 0.441 69.131 68.868 -0.296 0.000 0.905 19 T HN 0.446 nan 8.240 nan 0.000 0.516 20 R N 1.691 121.815 120.500 -0.626 0.000 2.831 20 R HA 0.526 4.867 4.340 0.001 0.000 0.266 20 R C -1.502 174.499 176.300 -0.498 0.000 1.051 20 R CA -0.794 55.032 56.100 -0.457 0.000 0.943 20 R CB 1.460 31.467 30.300 -0.488 0.000 1.228 20 R HN 0.569 nan 8.270 nan 0.000 0.467 21 Y N 0.127 120.615 120.300 0.314 0.000 2.536 21 Y HA 0.598 5.148 4.550 0.000 0.000 0.347 21 Y C -0.155 176.184 175.900 0.732 0.000 1.000 21 Y CA -0.902 57.512 58.100 0.523 0.000 1.051 21 Y CB 1.703 40.354 38.460 0.317 0.000 1.259 21 Y HN 0.512 nan 8.280 nan 0.000 0.468 22 F N -0.444 119.824 119.950 0.529 0.000 2.631 22 F HA 0.523 5.050 4.527 0.000 0.000 0.308 22 F C -1.997 174.003 175.800 0.333 0.000 1.097 22 F CA -2.067 56.126 58.000 0.322 0.000 0.952 22 F CB 0.846 39.761 39.000 -0.142 0.000 1.307 22 F HN 0.407 nan 8.300 nan 0.000 0.450 23 Y N 3.603 123.893 120.300 -0.017 0.000 2.504 23 Y HA 0.340 4.890 4.550 0.001 0.000 0.351 23 Y C 0.150 175.862 175.900 -0.312 0.000 0.988 23 Y CA -0.621 57.350 58.100 -0.215 0.000 1.239 23 Y CB 0.069 38.490 38.460 -0.066 0.000 1.128 23 Y HN 0.775 nan 8.280 nan 0.000 0.525 24 N N 4.658 122.777 118.700 -0.968 0.000 2.406 24 N HA -0.084 4.657 4.740 0.001 0.000 0.265 24 N C -0.019 175.114 175.510 -0.628 0.000 1.203 24 N CA 0.086 52.808 53.050 -0.547 0.000 0.945 24 N CB -0.050 38.195 38.487 -0.403 0.000 1.165 24 N HN 0.870 nan 8.380 nan 0.000 0.485 25 N N 1.989 120.506 118.700 -0.304 0.000 2.471 25 N HA -0.022 4.718 4.740 0.001 0.000 0.205 25 N C 0.692 176.173 175.510 -0.048 0.000 1.251 25 N CA 0.265 53.216 53.050 -0.165 0.000 0.843 25 N CB 0.330 38.893 38.487 0.127 0.000 1.044 25 N HN 0.580 nan 8.380 nan 0.000 0.461 26 Q N -0.908 118.836 119.800 -0.093 0.000 2.477 26 Q HA 0.043 4.383 4.340 0.001 0.000 0.252 26 Q C 1.001 176.963 176.000 -0.063 0.000 0.869 26 Q CA 0.958 56.742 55.803 -0.032 0.000 0.969 26 Q CB 0.643 29.381 28.738 -0.002 0.000 1.144 26 Q HN 0.622 nan 8.270 nan 0.000 0.577 27 T N -1.754 112.722 114.554 -0.130 0.000 3.069 27 T HA 0.140 4.491 4.350 0.001 0.000 0.252 27 T C 0.292 174.887 174.700 -0.175 0.000 1.053 27 T CA -0.272 61.754 62.100 -0.124 0.000 0.964 27 T CB 0.311 69.110 68.868 -0.116 0.000 1.005 27 T HN -0.050 nan 8.240 nan 0.000 0.532 28 K N 1.379 121.605 120.400 -0.291 0.000 3.071 28 K HA -0.196 4.125 4.320 0.001 0.000 0.262 28 K C -0.192 176.257 176.600 -0.251 0.000 0.977 28 K CA 0.763 56.880 56.287 -0.282 0.000 0.721 28 K CB -1.926 30.581 32.500 0.012 0.000 1.293 28 K HN 0.830 nan 8.250 nan 0.000 0.475 29 Q N -0.875 118.615 119.800 -0.517 0.000 2.391 29 Q HA 0.243 4.584 4.340 0.001 0.000 0.279 29 Q C -1.086 174.731 176.000 -0.305 0.000 1.028 29 Q CA -0.700 54.975 55.803 -0.213 0.000 0.836 29 Q CB 1.896 30.561 28.738 -0.122 0.000 1.414 29 Q HN 0.267 nan 8.270 nan 0.000 0.397 30 C N 3.245 122.514 119.300 -0.051 0.000 2.627 30 C HA 0.334 4.794 4.460 0.001 0.000 0.404 30 C C 0.072 175.007 174.990 -0.091 0.000 1.340 30 C CA -0.016 58.965 59.018 -0.062 0.000 1.758 30 C CB -0.985 26.791 27.740 0.060 0.000 2.501 30 C HN 0.672 nan 8.230 nan 0.000 0.588 31 E N 1.036 121.077 120.200 -0.266 0.000 2.320 31 E HA 0.479 4.829 4.350 0.001 0.000 0.264 31 E C -0.415 176.344 176.600 0.266 0.000 0.923 31 E CA -0.903 55.475 56.400 -0.036 0.000 0.796 31 E CB 1.538 31.172 29.700 -0.110 0.000 1.262 31 E HN 0.593 nan 8.360 nan 0.000 0.428 32 R N 1.876 122.550 120.500 0.290 0.000 2.349 32 R HA 0.411 4.751 4.340 0.001 0.000 0.299 32 R C -1.210 175.245 176.300 0.258 0.000 1.027 32 R CA -0.232 55.885 56.100 0.028 0.000 0.958 32 R CB 0.397 30.612 30.300 -0.141 0.000 1.047 32 R HN 0.463 nan 8.270 nan 0.000 0.468 33 F N 0.912 120.836 119.950 -0.043 0.000 2.675 33 F HA 0.576 5.104 4.527 0.000 0.000 0.324 33 F C -1.544 174.165 175.800 -0.151 0.000 1.106 33 F CA -1.380 56.582 58.000 -0.063 0.000 0.970 33 F CB 1.179 40.081 39.000 -0.162 0.000 1.385 33 F HN 0.154 nan 8.300 nan 0.000 0.489 34 K N 1.856 122.035 120.400 -0.368 0.000 2.240 34 K HA 0.252 4.573 4.320 0.001 0.000 0.271 34 K C -1.822 174.558 176.600 -0.367 0.000 1.018 34 K CA -0.466 55.534 56.287 -0.479 0.000 0.874 34 K CB 1.561 33.850 32.500 -0.352 0.000 1.098 34 K HN 0.789 nan 8.250 nan 0.000 0.458 35 Y N 0.793 120.733 120.300 -0.600 0.000 2.320 35 Y HA 0.294 4.844 4.550 0.000 0.000 0.334 35 Y C 1.314 177.128 175.900 -0.143 0.000 1.055 35 Y CA -0.338 57.563 58.100 -0.332 0.000 1.143 35 Y CB 1.442 39.675 38.460 -0.378 0.000 1.193 35 Y HN 0.778 nan 8.280 nan 0.000 0.477 36 G N 2.387 110.885 108.800 -0.503 0.000 2.422 36 G HA2 0.191 4.152 3.960 0.001 0.000 0.218 36 G HA3 0.191 4.152 3.960 0.001 0.000 0.218 36 G C 1.024 175.562 174.900 -0.604 0.000 1.140 36 G CA 0.642 45.481 45.100 -0.435 0.000 0.775 36 G HN 1.578 nan 8.290 nan 0.000 0.545 37 G N -2.207 105.835 108.800 -1.264 0.000 2.260 37 G HA2 -0.048 3.912 3.960 0.001 0.000 0.179 37 G HA3 -0.048 3.912 3.960 0.001 0.000 0.179 37 G C 0.248 174.896 174.900 -0.420 0.000 1.002 37 G CA 0.275 44.947 45.100 -0.713 0.000 0.677 37 G HN 1.616 nan 8.290 nan 0.000 0.486 38 c N -1.375 116.962 118.600 -0.439 0.000 3.285 38 c HA 0.718 5.288 4.570 0.001 0.000 0.325 38 c C 0.971 175.109 174.090 0.080 0.000 1.304 38 c CA -0.569 55.734 56.329 -0.042 0.000 1.319 38 c CB 0.627 43.105 42.510 -0.053 0.000 1.640 38 c HN 1.511 nan 8.230 nan 0.000 0.477 39 L N 1.035 122.333 121.223 0.125 0.000 3.854 39 L HA -0.177 4.163 4.340 0.001 0.000 0.460 39 L C 1.103 178.062 176.870 0.149 0.000 1.228 39 L CA 0.791 55.694 54.840 0.105 0.000 0.760 39 L CB -1.860 40.229 42.059 0.050 0.000 1.597 39 L HN 1.217 nan 8.230 nan 0.000 0.852 40 G N 0.327 109.264 108.800 0.229 0.000 2.783 40 G HA2 0.499 4.460 3.960 0.001 0.000 0.182 40 G HA3 0.499 4.460 3.960 0.001 0.000 0.182 40 G C 0.158 175.072 174.900 0.023 0.000 1.516 40 G CA 0.550 45.754 45.100 0.174 0.000 1.079 40 G HN 0.576 nan 8.290 nan 0.000 0.573 41 N N -2.676 115.989 118.700 -0.058 0.000 2.697 41 N HA 0.267 5.008 4.740 0.001 0.000 0.272 41 N C 0.684 176.077 175.510 -0.195 0.000 1.381 41 N CA -0.909 52.088 53.050 -0.089 0.000 0.797 41 N CB 0.945 39.401 38.487 -0.052 0.000 1.523 41 N HN 0.286 nan 8.380 nan 0.000 0.518 42 M N -0.785 118.681 119.600 -0.224 0.000 2.358 42 M HA -0.013 4.468 4.480 0.001 0.000 0.264 42 M C 0.485 176.424 176.300 -0.602 0.000 1.064 42 M CA 0.939 55.956 55.300 -0.473 0.000 1.093 42 M CB -0.473 31.727 32.600 -0.667 0.000 1.401 42 M HN 0.517 nan 8.290 nan 0.000 0.440 43 N N 2.391 120.915 118.700 -0.294 0.000 3.178 43 N HA 0.005 4.745 4.740 0.001 0.000 0.300 43 N C -1.219 174.046 175.510 -0.407 0.000 1.242 43 N CA 0.224 53.121 53.050 -0.256 0.000 1.192 43 N CB -0.418 38.121 38.487 0.088 0.000 1.463 43 N HN 0.120 nan 8.380 nan 0.000 0.539 44 N N 1.987 120.214 118.700 -0.789 0.000 2.629 44 N HA 0.184 4.924 4.740 0.001 0.000 0.277 44 N C -1.961 173.212 175.510 -0.560 0.000 1.188 44 N CA -0.353 52.470 53.050 -0.380 0.000 0.835 44 N CB -0.087 38.217 38.487 -0.306 0.000 1.420 44 N HN -0.062 nan 8.380 nan 0.000 0.542 45 F N 0.841 120.893 119.950 0.170 0.000 2.492 45 F HA 0.465 4.993 4.527 0.000 0.000 0.327 45 F C 1.758 177.655 175.800 0.161 0.000 1.079 45 F CA -0.827 57.247 58.000 0.124 0.000 0.967 45 F CB 1.705 40.792 39.000 0.145 0.000 1.169 45 F HN 0.349 nan 8.300 nan 0.000 0.472 46 E N 0.011 120.373 120.200 0.270 0.000 2.274 46 E HA -0.027 4.324 4.350 0.001 0.000 0.194 46 E C 0.221 176.982 176.600 0.268 0.000 0.996 46 E CA 1.049 57.569 56.400 0.200 0.000 0.840 46 E CB 0.190 29.957 29.700 0.112 0.000 0.772 46 E HN 0.711 nan 8.360 nan 0.000 0.491 47 T N -2.578 112.111 114.554 0.226 0.000 2.883 47 T HA 0.254 4.605 4.350 0.001 0.000 0.296 47 T C 0.509 175.040 174.700 -0.283 0.000 1.117 47 T CA -0.876 61.237 62.100 0.022 0.000 1.006 47 T CB 1.630 70.481 68.868 -0.029 0.000 1.191 47 T HN -0.086 nan 8.240 nan 0.000 0.508 48 L N 0.719 121.464 121.223 -0.796 0.000 2.093 48 L HA 0.164 4.505 4.340 0.001 0.000 0.208 48 L C 2.479 179.134 176.870 -0.358 0.000 1.085 48 L CA 1.927 56.268 54.840 -0.832 0.000 0.755 48 L CB -0.984 40.583 42.059 -0.820 0.000 0.904 48 L HN 0.975 nan 8.230 nan 0.000 0.435 49 E N -0.315 119.729 120.200 -0.260 0.000 2.038 49 E HA -0.284 4.066 4.350 0.001 0.000 0.195 49 E C 1.976 178.467 176.600 -0.182 0.000 1.000 49 E CA 1.823 58.118 56.400 -0.175 0.000 0.803 49 E CB -0.135 29.491 29.700 -0.123 0.000 0.750 49 E HN 0.643 nan 8.360 nan 0.000 0.448 50 E N 0.047 120.149 120.200 -0.164 0.000 2.048 50 E HA -0.287 4.064 4.350 0.001 0.000 0.202 50 E C 2.311 178.656 176.600 -0.426 0.000 1.021 50 E CA 1.450 57.730 56.400 -0.199 0.000 0.825 50 E CB -0.451 29.203 29.700 -0.076 0.000 0.756 50 E HN 0.388 nan 8.360 nan 0.000 0.454 51 C N 1.341 120.337 119.300 -0.507 0.000 2.398 51 C HA -0.204 4.256 4.460 0.001 0.000 0.276 51 C C 2.435 177.157 174.990 -0.446 0.000 1.222 51 C CA 1.301 59.877 59.018 -0.737 0.000 1.746 51 C CB -0.702 26.940 27.740 -0.163 0.000 2.039 51 C HN 0.341 nan 8.230 nan 0.000 0.470 52 K N 0.255 120.493 120.400 -0.271 0.000 2.032 52 K HA -0.140 4.180 4.320 0.001 0.000 0.209 52 K C 1.787 178.252 176.600 -0.225 0.000 1.048 52 K CA 1.909 58.076 56.287 -0.200 0.000 0.927 52 K CB -0.394 32.019 32.500 -0.145 0.000 0.712 52 K HN 0.519 nan 8.250 nan 0.000 0.441 53 N N 1.058 119.624 118.700 -0.223 0.000 2.094 53 N HA -0.159 4.581 4.740 0.001 0.000 0.191 53 N C 1.825 177.208 175.510 -0.211 0.000 1.023 53 N CA 1.331 54.269 53.050 -0.186 0.000 0.857 53 N CB -0.216 38.178 38.487 -0.155 0.000 1.013 53 N HN 0.229 nan 8.380 nan 0.000 0.426 54 I N -0.653 119.741 120.570 -0.293 0.000 2.400 54 I HA -0.107 4.064 4.170 0.001 0.000 0.248 54 I C 1.374 177.296 176.117 -0.324 0.000 1.109 54 I CA 0.682 61.822 61.300 -0.267 0.000 1.425 54 I CB 0.071 37.923 38.000 -0.247 0.000 1.094 54 I HN 0.104 nan 8.210 nan 0.000 0.425 55 C N -0.373 118.666 119.300 -0.434 0.000 3.019 55 C HA 0.202 4.662 4.460 0.001 0.000 0.295 55 C C 2.193 176.667 174.990 -0.861 0.000 1.256 55 C CA -0.391 58.223 59.018 -0.674 0.000 1.706 55 C CB -0.461 26.838 27.740 -0.736 0.000 2.153 55 C HN 0.415 nan 8.230 nan 0.000 0.618 56 E N 1.366 121.276 120.200 -0.483 0.000 2.062 56 E HA 0.185 4.536 4.350 0.001 0.000 0.196 56 E C -0.307 176.173 176.600 -0.200 0.000 0.949 56 E CA 0.673 56.898 56.400 -0.292 0.000 0.889 56 E CB 0.266 29.898 29.700 -0.114 0.000 0.928 56 E HN 0.542 nan 8.360 nan 0.000 0.476 57 D N -1.695 118.610 120.400 -0.157 0.000 2.785 57 D HA 0.417 5.058 4.640 0.001 0.000 0.239 57 D C -0.984 175.255 176.300 -0.103 0.000 1.142 57 D CA 0.113 54.044 54.000 -0.115 0.000 0.734 57 D CB 1.295 42.048 40.800 -0.079 0.000 1.820 57 D HN 0.364 nan 8.370 nan 0.000 0.461 58 G N 0.000 108.746 108.800 -0.090 0.000 5.446 58 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 58 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 58 G CA 0.000 45.052 45.100 -0.079 0.000 0.502 58 G HN 0.000 nan 8.290 nan 0.000 0.925