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 2fi3_1_I DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPSKARIIR YFYNAKAGLc QTFVYGGSRA 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 0.000 176.305 176.300 0.009 0.000 0.893 1 R CA 0.000 56.107 56.100 0.011 0.000 0.921 1 R CB 0.000 30.313 30.300 0.022 0.000 0.687 2 P HA 0.115 nan 4.420 nan 0.000 0.268 2 P C -1.234 176.078 177.300 0.020 0.000 1.204 2 P CA -0.028 63.086 63.100 0.023 0.000 0.768 2 P CB 0.477 32.199 31.700 0.037 0.000 0.842 3 D N 2.008 122.401 120.400 -0.013 0.000 2.325 3 D HA 0.014 4.654 4.640 -0.000 0.000 0.251 3 D C 0.770 177.053 176.300 -0.029 0.000 1.196 3 D CA -0.509 53.434 54.000 -0.094 0.000 0.866 3 D CB 0.285 41.020 40.800 -0.109 0.000 1.101 3 D HN 0.280 nan 8.370 nan 0.000 0.476 4 F N 1.801 121.777 119.950 0.042 0.000 2.408 4 F HA -0.032 4.495 4.527 -0.000 0.000 0.300 4 F C 1.817 177.677 175.800 0.100 0.000 1.090 4 F CA -0.200 57.830 58.000 0.049 0.000 1.427 4 F CB -1.186 37.832 39.000 0.030 0.000 1.070 4 F HN 0.276 nan 8.300 nan 0.000 0.549 5 c N 1.173 119.767 118.600 -0.010 0.000 2.456 5 c HA 0.083 4.653 4.570 -0.000 0.000 0.279 5 c C 2.476 176.732 174.090 0.277 0.000 1.427 5 c CA 0.371 56.802 56.329 0.169 0.000 1.778 5 c CB -1.503 40.955 42.510 -0.088 0.000 1.842 5 c HN 0.584 nan 8.230 nan 0.000 0.531 6 L N 0.102 121.429 121.223 0.174 0.000 2.607 6 L HA 0.145 4.485 4.340 -0.000 0.000 0.228 6 L C 0.572 177.525 176.870 0.139 0.000 1.123 6 L CA 0.380 55.319 54.840 0.165 0.000 0.890 6 L CB -0.374 41.746 42.059 0.101 0.000 1.103 6 L HN 0.284 nan 8.230 nan 0.000 0.468 7 E N 1.403 121.692 120.200 0.149 0.000 2.331 7 E HA 0.259 4.609 4.350 -0.000 0.000 0.272 7 E C -2.136 174.502 176.600 0.063 0.000 1.036 7 E CA -1.979 54.477 56.400 0.092 0.000 0.864 7 E CB 0.537 30.287 29.700 0.084 0.000 1.035 7 E HN -0.069 nan 8.360 nan 0.000 0.408 8 P HA 0.063 nan 4.420 nan 0.000 0.269 8 P C -2.315 174.842 177.300 -0.238 0.000 1.215 8 P CA -0.790 62.249 63.100 -0.101 0.000 0.780 8 P CB -0.200 31.454 31.700 -0.076 0.000 0.898 9 P HA -0.011 nan 4.420 nan 0.000 0.268 9 P C -1.357 175.684 177.300 -0.431 0.000 1.205 9 P CA 0.360 62.887 63.100 -0.954 0.000 0.771 9 P CB 0.270 30.758 31.700 -2.021 0.000 0.858 10 Y N 1.711 121.802 120.300 -0.348 0.000 2.345 10 Y HA 0.203 4.753 4.550 -0.000 0.000 0.331 10 Y C 1.316 177.366 175.900 0.250 0.000 0.959 10 Y CA -0.157 57.923 58.100 -0.034 0.000 1.204 10 Y CB 1.323 39.778 38.460 -0.009 0.000 1.135 10 Y HN 0.272 nan 8.280 nan 0.000 0.477 11 T N 3.903 118.363 114.554 -0.156 0.000 2.857 11 T HA 0.228 4.578 4.350 -0.000 0.000 0.266 11 T C 0.706 175.211 174.700 -0.324 0.000 1.048 11 T CA 1.340 63.407 62.100 -0.054 0.000 1.139 11 T CB -0.626 68.195 68.868 -0.078 0.000 0.874 11 T HN 1.134 nan 8.240 nan 0.000 0.455 12 G N 1.438 109.689 108.800 -0.915 0.000 2.756 12 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.678 12 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.678 12 G C -1.989 172.721 174.900 -0.317 0.000 1.349 12 G CA -0.294 44.401 45.100 -0.676 0.000 0.847 12 G HN 0.146 nan 8.290 nan 0.000 0.548 13 P HA 0.108 nan 4.420 nan 0.000 0.224 13 P C 0.983 178.218 177.300 -0.107 0.000 1.157 13 P CA 0.906 63.950 63.100 -0.093 0.000 0.799 13 P CB 0.110 31.794 31.700 -0.026 0.000 0.809 14 S N 0.602 116.218 115.700 -0.140 0.000 2.579 14 S HA 0.138 4.608 4.470 -0.000 0.000 0.275 14 S C 0.795 175.296 174.600 -0.165 0.000 1.345 14 S CA -0.119 57.991 58.200 -0.150 0.000 1.031 14 S CB 0.551 63.642 63.200 -0.182 0.000 0.892 14 S HN 0.093 nan 8.310 nan 0.000 0.529 15 K N 1.128 121.449 120.400 -0.131 0.000 2.675 15 K HA 0.329 4.649 4.320 -0.000 0.000 0.213 15 K C 0.179 176.708 176.600 -0.118 0.000 1.074 15 K CA -0.267 55.951 56.287 -0.116 0.000 1.172 15 K CB 0.431 32.882 32.500 -0.081 0.000 0.927 15 K HN 0.580 nan 8.250 nan 0.000 0.471 16 A N 1.201 123.926 122.820 -0.159 0.000 2.257 16 A HA 0.404 4.724 4.320 -0.000 0.000 0.289 16 A C 0.002 177.502 177.584 -0.139 0.000 1.095 16 A CA -0.479 51.473 52.037 -0.141 0.000 0.836 16 A CB 0.564 19.465 19.000 -0.166 0.000 1.111 16 A HN 0.231 nan 8.150 nan 0.000 0.497 17 R N 1.473 121.910 120.500 -0.104 0.000 2.587 17 R HA 0.388 4.727 4.340 -0.000 0.000 0.283 17 R C -1.607 174.642 176.300 -0.085 0.000 1.472 17 R CA -0.092 55.952 56.100 -0.092 0.000 1.578 17 R CB -0.357 29.903 30.300 -0.066 0.000 1.130 17 R HN 0.690 nan 8.270 nan 0.000 0.602 18 I N 4.463 124.974 120.570 -0.098 0.000 2.336 18 I HA 0.324 4.494 4.170 -0.000 0.000 0.292 18 I C 0.600 176.652 176.117 -0.109 0.000 0.991 18 I CA -0.711 60.552 61.300 -0.061 0.000 1.227 18 I CB 1.747 39.751 38.000 0.006 0.000 1.366 18 I HN 0.233 nan 8.210 nan 0.000 0.466 19 I N 7.082 127.589 120.570 -0.105 0.000 2.396 19 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 19 I C 0.344 176.345 176.117 -0.193 0.000 1.056 19 I CA -0.193 61.000 61.300 -0.178 0.000 1.365 19 I CB 0.078 38.001 38.000 -0.129 0.000 1.407 19 I HN 0.496 nan 8.210 nan 0.000 0.509 20 R N 4.876 125.151 120.500 -0.375 0.000 2.930 20 R HA 0.557 4.897 4.340 -0.000 0.000 0.257 20 R C -1.383 174.876 176.300 -0.068 0.000 1.107 20 R CA -1.124 54.849 56.100 -0.211 0.000 0.999 20 R CB 1.746 31.831 30.300 -0.359 0.000 1.209 20 R HN 0.312 nan 8.270 nan 0.000 0.486 21 Y N 0.441 120.960 120.300 0.365 0.000 2.446 21 Y HA 0.495 5.045 4.550 -0.000 0.000 0.338 21 Y C 0.082 176.471 175.900 0.815 0.000 1.055 21 Y CA -0.684 57.736 58.100 0.532 0.000 1.101 21 Y CB 1.406 40.073 38.460 0.345 0.000 1.221 21 Y HN 0.484 nan 8.280 nan 0.000 0.460 22 F N 0.343 120.667 119.950 0.622 0.000 2.599 22 F HA 0.539 5.066 4.527 -0.000 0.000 0.311 22 F C -1.839 174.184 175.800 0.372 0.000 1.076 22 F CA -1.851 56.414 58.000 0.442 0.000 0.937 22 F CB 1.057 40.050 39.000 -0.011 0.000 1.282 22 F HN 0.446 nan 8.300 nan 0.000 0.460 23 Y N 3.467 123.893 120.300 0.211 0.000 2.393 23 Y HA 0.310 4.860 4.550 -0.000 0.000 0.338 23 Y C -0.221 175.635 175.900 -0.074 0.000 1.029 23 Y CA -0.261 57.829 58.100 -0.018 0.000 1.239 23 Y CB 0.432 38.943 38.460 0.084 0.000 1.170 23 Y HN 0.772 nan 8.280 nan 0.000 0.515 24 N N 5.281 123.454 118.700 -0.878 0.000 2.558 24 N HA 0.193 4.933 4.740 -0.000 0.000 0.233 24 N C 0.419 175.502 175.510 -0.712 0.000 1.038 24 N CA 0.409 53.126 53.050 -0.555 0.000 0.934 24 N CB 1.194 39.388 38.487 -0.488 0.000 1.175 24 N HN 0.908 nan 8.380 nan 0.000 0.512 25 A N 4.328 126.896 122.820 -0.421 0.000 1.940 25 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 25 A C 2.063 179.574 177.584 -0.122 0.000 1.176 25 A CA 1.390 53.306 52.037 -0.202 0.000 0.631 25 A CB -0.338 18.716 19.000 0.091 0.000 0.814 25 A HN 0.730 nan 8.150 nan 0.000 0.446 26 K N -0.510 119.838 120.400 -0.087 0.000 2.057 26 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 26 K C 1.886 178.445 176.600 -0.070 0.000 1.049 26 K CA 1.263 57.522 56.287 -0.047 0.000 0.931 26 K CB -0.250 32.240 32.500 -0.016 0.000 0.714 26 K HN 0.387 nan 8.250 nan 0.000 0.440 27 A N -0.100 122.646 122.820 -0.124 0.000 2.147 27 A HA 0.219 4.539 4.320 -0.000 0.000 0.211 27 A C 1.216 178.718 177.584 -0.136 0.000 1.160 27 A CA 0.750 52.717 52.037 -0.115 0.000 0.781 27 A CB -0.111 18.817 19.000 -0.120 0.000 0.842 27 A HN 0.508 nan 8.150 nan 0.000 0.475 28 G N -0.393 108.276 108.800 -0.219 0.000 2.225 28 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.264 28 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.264 28 G C -0.056 174.771 174.900 -0.121 0.000 1.060 28 G CA 0.664 45.681 45.100 -0.138 0.000 0.833 28 G HN 1.708 nan 8.290 nan 0.000 0.498 29 L N -4.112 116.918 121.223 -0.322 0.000 2.775 29 L HA 0.752 5.092 4.340 -0.000 0.000 0.263 29 L C -0.124 176.595 176.870 -0.251 0.000 1.017 29 L CA -1.505 53.243 54.840 -0.154 0.000 0.891 29 L CB 0.915 42.923 42.059 -0.084 0.000 1.482 29 L HN 0.064 nan 8.230 nan 0.000 0.410 30 c N 1.685 120.254 118.600 -0.052 0.000 2.576 30 c HA 0.532 5.102 4.570 -0.000 0.000 0.401 30 c C 0.360 174.445 174.090 -0.009 0.000 1.314 30 c CA 0.154 56.474 56.329 -0.014 0.000 1.855 30 c CB 0.319 42.886 42.510 0.094 0.000 2.537 30 c HN 0.819 nan 8.230 nan 0.000 0.578 31 Q N 1.794 121.466 119.800 -0.214 0.000 2.399 31 Q HA 0.601 4.941 4.340 -0.000 0.000 0.276 31 Q C -0.126 175.892 176.000 0.030 0.000 1.098 31 Q CA -0.366 55.336 55.803 -0.168 0.000 0.827 31 Q CB 1.719 30.177 28.738 -0.467 0.000 1.386 31 Q HN 0.797 nan 8.270 nan 0.000 0.443 32 T N -0.157 114.411 114.554 0.022 0.000 2.922 32 T HA 0.694 5.044 4.350 -0.000 0.000 0.285 32 T C -0.356 174.556 174.700 0.354 0.000 1.005 32 T CA -0.513 61.558 62.100 -0.049 0.000 1.061 32 T CB 0.512 69.237 68.868 -0.239 0.000 1.007 32 T HN 0.529 nan 8.240 nan 0.000 0.502 33 F N -1.043 118.954 119.950 0.079 0.000 2.741 33 F HA 0.693 5.220 4.527 -0.000 0.000 0.313 33 F C -1.868 173.947 175.800 0.025 0.000 1.153 33 F CA -1.686 56.353 58.000 0.065 0.000 0.931 33 F CB 0.898 39.900 39.000 0.003 0.000 1.335 33 F HN 0.440 nan 8.300 nan 0.000 0.460 34 V N 2.954 122.828 119.914 -0.067 0.000 2.406 34 V HA 0.216 4.335 4.120 -0.000 0.000 0.272 34 V C -1.059 174.925 176.094 -0.183 0.000 1.043 34 V CA -0.430 61.763 62.300 -0.178 0.000 0.915 34 V CB 0.688 32.481 31.823 -0.050 0.000 0.988 34 V HN 0.709 nan 8.190 nan 0.000 0.466 35 Y N 3.587 123.614 120.300 -0.455 0.000 2.341 35 Y HA 0.614 5.164 4.550 -0.000 0.000 0.337 35 Y C 1.139 176.944 175.900 -0.158 0.000 1.014 35 Y CA -0.952 56.980 58.100 -0.282 0.000 1.111 35 Y CB 1.941 40.197 38.460 -0.340 0.000 1.194 35 Y HN 0.605 nan 8.280 nan 0.000 0.462 36 G N 2.125 110.591 108.800 -0.556 0.000 2.650 36 G HA2 0.274 4.234 3.960 -0.000 0.000 0.214 36 G HA3 0.274 4.234 3.960 -0.000 0.000 0.214 36 G C 1.021 175.503 174.900 -0.695 0.000 1.136 36 G CA 0.459 45.245 45.100 -0.523 0.000 0.789 36 G HN 1.633 nan 8.290 nan 0.000 0.536 37 G N -1.187 106.760 108.800 -1.422 0.000 2.231 37 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.206 37 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.206 37 G C 0.352 174.982 174.900 -0.450 0.000 0.996 37 G CA 0.613 45.219 45.100 -0.823 0.000 0.645 37 G HN 1.668 nan 8.290 nan 0.000 0.498 38 S N -0.943 114.520 115.700 -0.395 0.000 2.579 38 S HA 0.721 5.191 4.470 -0.000 0.000 0.272 38 S C 0.326 175.052 174.600 0.211 0.000 1.141 38 S CA 0.346 58.560 58.200 0.023 0.000 0.843 38 S CB 2.060 65.250 63.200 -0.016 0.000 1.122 38 S HN 1.110 nan 8.310 nan 0.000 0.468 39 R N -0.658 119.984 120.500 0.236 0.000 3.525 39 R HA -0.118 4.222 4.340 -0.000 0.000 0.276 39 R C 0.420 176.947 176.300 0.379 0.000 1.116 39 R CA 0.881 57.139 56.100 0.263 0.000 0.745 39 R CB -2.927 27.540 30.300 0.279 0.000 1.185 39 R HN 1.326 nan 8.270 nan 0.000 0.454 40 A N 1.097 124.123 122.820 0.344 0.000 2.498 40 A HA 0.244 4.563 4.320 -0.000 0.000 0.239 40 A C 0.866 178.470 177.584 0.033 0.000 1.068 40 A CA 0.373 52.505 52.037 0.157 0.000 0.766 40 A CB 0.460 19.311 19.000 -0.249 0.000 1.003 40 A HN 0.274 nan 8.150 nan 0.000 0.497 41 K N 0.748 121.159 120.400 0.017 0.000 2.209 41 K HA 0.302 4.622 4.320 -0.000 0.000 0.238 41 K C 0.958 177.423 176.600 -0.225 0.000 1.028 41 K CA -0.697 55.520 56.287 -0.117 0.000 0.935 41 K CB 0.687 33.118 32.500 -0.114 0.000 1.162 41 K HN 0.677 nan 8.250 nan 0.000 0.485 42 R N 0.465 120.765 120.500 -0.334 0.000 2.193 42 R HA -0.048 4.292 4.340 -0.000 0.000 0.213 42 R C 0.700 176.711 176.300 -0.481 0.000 1.055 42 R CA 0.498 56.242 56.100 -0.594 0.000 0.995 42 R CB -0.147 29.411 30.300 -1.238 0.000 0.893 42 R HN 0.353 nan 8.270 nan 0.000 0.459 43 N N 1.937 120.566 118.700 -0.119 0.000 3.245 43 N HA -0.035 4.705 4.740 -0.000 0.000 0.296 43 N C -1.386 174.093 175.510 -0.050 0.000 1.254 43 N CA 0.064 53.180 53.050 0.109 0.000 1.190 43 N CB -0.252 38.425 38.487 0.316 0.000 1.460 43 N HN 0.064 nan 8.380 nan 0.000 0.538 44 N N 2.047 120.438 118.700 -0.514 0.000 2.616 44 N HA 0.195 4.935 4.740 -0.000 0.000 0.281 44 N C -1.904 173.259 175.510 -0.578 0.000 1.145 44 N CA -0.239 52.697 53.050 -0.189 0.000 0.919 44 N CB 0.230 38.620 38.487 -0.162 0.000 1.509 44 N HN -0.036 nan 8.380 nan 0.000 0.537 45 F N 1.455 121.561 119.950 0.261 0.000 2.577 45 F HA 0.496 5.023 4.527 -0.000 0.000 0.318 45 F C 1.638 177.563 175.800 0.208 0.000 1.065 45 F CA -0.802 57.312 58.000 0.191 0.000 0.929 45 F CB 2.080 41.197 39.000 0.196 0.000 1.237 45 F HN 0.228 nan 8.300 nan 0.000 0.468 46 K N 0.231 120.817 120.400 0.310 0.000 2.418 46 K HA 0.097 4.417 4.320 -0.000 0.000 0.195 46 K C 0.052 176.803 176.600 0.252 0.000 1.035 46 K CA 0.584 57.010 56.287 0.232 0.000 1.003 46 K CB 0.158 32.740 32.500 0.137 0.000 0.793 46 K HN 0.639 nan 8.250 nan 0.000 0.494 47 S N -2.074 113.728 115.700 0.171 0.000 2.607 47 S HA 0.533 5.003 4.470 -0.000 0.000 0.273 47 S C 0.476 174.745 174.600 -0.552 0.000 1.148 47 S CA -0.573 57.545 58.200 -0.138 0.000 0.833 47 S CB 1.761 64.912 63.200 -0.081 0.000 1.130 47 S HN -0.034 nan 8.310 nan 0.000 0.470 48 A N 0.841 123.042 122.820 -1.032 0.000 1.969 48 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 48 A C 1.762 179.110 177.584 -0.393 0.000 1.169 48 A CA 1.793 53.308 52.037 -0.869 0.000 0.635 48 A CB -1.107 17.494 19.000 -0.666 0.000 0.810 48 A HN 0.873 nan 8.150 nan 0.000 0.445 49 E N 0.537 120.568 120.200 -0.282 0.000 2.077 49 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 49 E C 1.522 178.010 176.600 -0.186 0.000 0.989 49 E CA 1.399 57.690 56.400 -0.182 0.000 0.800 49 E CB -0.231 29.398 29.700 -0.119 0.000 0.746 49 E HN 0.541 nan 8.360 nan 0.000 0.452 50 D N -0.411 119.891 120.400 -0.164 0.000 2.117 50 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 50 D C 1.975 177.989 176.300 -0.477 0.000 0.987 50 D CA 0.912 54.830 54.000 -0.136 0.000 0.829 50 D CB -0.613 40.239 40.800 0.086 0.000 0.961 50 D HN 0.239 nan 8.370 nan 0.000 0.460 51 c N 0.415 118.615 118.600 -0.666 0.000 2.432 51 c HA -0.082 4.488 4.570 -0.000 0.000 0.277 51 c C 2.697 176.414 174.090 -0.622 0.000 1.249 51 c CA 0.609 56.252 56.329 -1.143 0.000 1.725 51 c CB -1.060 41.184 42.510 -0.443 0.000 2.028 51 c HN 0.283 nan 8.230 nan 0.000 0.477 52 M N -0.179 119.213 119.600 -0.347 0.000 2.175 52 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 52 M C 2.527 178.690 176.300 -0.228 0.000 1.063 52 M CA 1.678 56.841 55.300 -0.228 0.000 1.119 52 M CB -0.665 31.845 32.600 -0.149 0.000 1.377 52 M HN 0.433 nan 8.290 nan 0.000 0.415 53 R N -0.114 120.253 120.500 -0.221 0.000 2.092 53 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 53 R C 1.720 177.928 176.300 -0.153 0.000 1.119 53 R CA 1.839 57.846 56.100 -0.154 0.000 0.970 53 R CB -0.076 30.158 30.300 -0.110 0.000 0.864 53 R HN 0.282 nan 8.270 nan 0.000 0.440 54 T N -1.319 113.107 114.554 -0.214 0.000 2.976 54 T HA -0.002 4.348 4.350 -0.000 0.000 0.257 54 T C 1.446 176.043 174.700 -0.171 0.000 1.051 54 T CA 0.832 62.868 62.100 -0.107 0.000 1.141 54 T CB 0.199 69.108 68.868 0.069 0.000 0.881 54 T HN 0.328 nan 8.240 nan 0.000 0.461 55 c N 1.542 119.952 118.600 -0.318 0.000 3.491 55 c HA 0.488 5.058 4.570 -0.000 0.000 0.298 55 c C 1.639 175.292 174.090 -0.728 0.000 1.424 55 c CA -1.521 54.529 56.329 -0.466 0.000 1.772 55 c CB -0.833 41.465 42.510 -0.354 0.000 2.447 55 c HN 0.583 nan 8.230 nan 0.000 0.670 56 G N 0.277 108.808 108.800 -0.448 0.000 2.225 56 G HA2 0.370 4.330 3.960 -0.000 0.000 0.245 56 G HA3 0.370 4.330 3.960 -0.000 0.000 0.245 56 G C 1.127 175.839 174.900 -0.312 0.000 1.249 56 G CA 1.028 45.928 45.100 -0.334 0.000 0.919 56 G HN 1.195 nan 8.290 nan 0.000 0.486 57 G N 0.804 109.461 108.800 -0.237 0.000 2.162 57 G HA2 0.115 4.075 3.960 -0.000 0.000 0.260 57 G HA3 0.115 4.075 3.960 -0.000 0.000 0.260 57 G C 0.851 175.660 174.900 -0.152 0.000 0.976 57 G CA 0.780 45.807 45.100 -0.121 0.000 0.655 57 G HN 1.880 nan 8.290 nan 0.000 0.533 58 A N 0.000 122.602 122.820 -0.364 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 51.898 52.037 -0.231 0.000 0.836 58 A CB 0.000 18.758 19.000 -0.404 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486