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 2tgp_1_I 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 0.000 176.174 176.300 -0.209 0.000 0.893 1 R CA 0.000 55.977 56.100 -0.206 0.000 0.921 1 R CB 0.000 30.223 30.300 -0.128 0.000 0.687 2 P HA 0.090 nan 4.420 nan 0.000 0.317 2 P C -0.157 176.978 177.300 -0.273 0.000 1.316 2 P CA 0.511 63.435 63.100 -0.295 0.000 0.744 2 P CB 0.359 31.780 31.700 -0.464 0.000 1.521 3 D N -2.181 118.054 120.400 -0.274 0.000 2.716 3 D HA -0.054 4.586 4.640 -0.000 0.000 0.273 3 D C 1.636 177.905 176.300 -0.051 0.000 1.024 3 D CA 0.153 54.093 54.000 -0.100 0.000 0.944 3 D CB -0.595 40.190 40.800 -0.025 0.000 1.186 3 D HN 0.238 nan 8.370 nan 0.000 0.485 4 F N 1.104 121.082 119.950 0.047 0.000 2.250 4 F HA -0.020 4.507 4.527 -0.000 0.000 0.301 4 F C 1.796 177.661 175.800 0.108 0.000 1.077 4 F CA 0.434 58.466 58.000 0.053 0.000 1.348 4 F CB -1.279 37.740 39.000 0.031 0.000 1.040 4 F HN 0.035 nan 8.300 nan 0.000 0.509 5 c N 1.242 119.598 118.600 -0.406 0.000 2.449 5 c HA 0.023 4.593 4.570 -0.000 0.000 0.283 5 c C 2.592 176.797 174.090 0.192 0.000 1.453 5 c CA 0.600 56.894 56.329 -0.058 0.000 1.779 5 c CB -1.728 40.643 42.510 -0.231 0.000 1.779 5 c HN 0.610 nan 8.230 nan 0.000 0.546 6 L N -0.258 121.023 121.223 0.097 0.000 2.590 6 L HA 0.136 4.476 4.340 -0.000 0.000 0.227 6 L C 0.929 177.859 176.870 0.099 0.000 1.099 6 L CA 0.263 55.169 54.840 0.110 0.000 0.872 6 L CB -0.314 41.782 42.059 0.062 0.000 1.088 6 L HN 0.369 nan 8.230 nan 0.000 0.479 7 E N 2.035 122.300 120.200 0.108 0.000 2.404 7 E HA 0.110 4.460 4.350 -0.000 0.000 0.261 7 E C -2.110 174.517 176.600 0.044 0.000 1.074 7 E CA -1.760 54.682 56.400 0.070 0.000 0.917 7 E CB 0.176 29.918 29.700 0.069 0.000 0.965 7 E HN -0.026 nan 8.360 nan 0.000 0.433 8 P HA 0.142 nan 4.420 nan 0.000 0.274 8 P C -2.520 174.631 177.300 -0.247 0.000 1.237 8 P CA -1.493 61.535 63.100 -0.121 0.000 0.793 8 P CB -0.379 31.258 31.700 -0.106 0.000 0.977 9 P HA 0.062 nan 4.420 nan 0.000 0.268 9 P C -1.183 175.850 177.300 -0.445 0.000 1.205 9 P CA 0.399 62.942 63.100 -0.929 0.000 0.771 9 P CB 0.162 30.736 31.700 -1.876 0.000 0.858 10 Y N 1.453 121.519 120.300 -0.390 0.000 2.345 10 Y HA 0.178 4.728 4.550 -0.000 0.000 0.331 10 Y C 1.365 177.413 175.900 0.248 0.000 0.959 10 Y CA -0.275 57.790 58.100 -0.057 0.000 1.204 10 Y CB 1.280 39.731 38.460 -0.015 0.000 1.135 10 Y HN 0.279 nan 8.280 nan 0.000 0.477 11 T N 3.888 118.382 114.554 -0.100 0.000 2.708 11 T HA 0.127 4.477 4.350 -0.000 0.000 0.266 11 T C 0.882 175.395 174.700 -0.312 0.000 1.037 11 T CA 1.518 63.612 62.100 -0.009 0.000 1.146 11 T CB -0.694 68.156 68.868 -0.030 0.000 0.865 11 T HN 1.130 nan 8.240 nan 0.000 0.435 12 G N 1.197 109.467 108.800 -0.884 0.000 2.760 12 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.246 12 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.246 12 G C -2.218 172.534 174.900 -0.246 0.000 1.359 12 G CA -0.275 44.455 45.100 -0.617 0.000 0.861 12 G HN 0.237 nan 8.290 nan 0.000 0.541 13 P HA 0.249 nan 4.420 nan 0.000 0.245 13 P C 0.932 178.180 177.300 -0.087 0.000 1.199 13 P CA 0.428 63.484 63.100 -0.074 0.000 0.807 13 P CB 0.177 31.865 31.700 -0.020 0.000 1.002 14 c N 1.388 119.917 118.600 -0.119 0.000 2.689 14 c HA 0.169 4.739 4.570 -0.000 0.000 0.409 14 c C 1.440 175.436 174.090 -0.155 0.000 1.293 14 c CA -0.110 56.137 56.329 -0.136 0.000 2.136 14 c CB -0.156 42.260 42.510 -0.157 0.000 2.719 14 c HN 0.203 nan 8.230 nan 0.000 0.644 15 K N 1.167 121.492 120.400 -0.126 0.000 2.832 15 K HA 0.379 4.699 4.320 -0.000 0.000 0.211 15 K C 0.146 176.679 176.600 -0.112 0.000 1.112 15 K CA 0.003 56.225 56.287 -0.108 0.000 1.108 15 K CB 0.342 32.797 32.500 -0.074 0.000 0.899 15 K HN 0.737 nan 8.250 nan 0.000 0.464 16 A N 1.182 123.910 122.820 -0.152 0.000 2.279 16 A HA 0.421 4.741 4.320 -0.000 0.000 0.303 16 A C -0.024 177.473 177.584 -0.146 0.000 1.108 16 A CA -0.586 51.366 52.037 -0.142 0.000 0.830 16 A CB 0.655 19.557 19.000 -0.164 0.000 1.106 16 A HN 0.229 nan 8.150 nan 0.000 0.493 17 R N 1.963 122.397 120.500 -0.110 0.000 2.790 17 R HA 0.365 4.705 4.340 -0.000 0.000 0.274 17 R C -1.384 174.862 176.300 -0.090 0.000 1.334 17 R CA -0.073 55.970 56.100 -0.095 0.000 1.543 17 R CB -0.480 29.780 30.300 -0.065 0.000 1.154 17 R HN 0.693 nan 8.270 nan 0.000 0.601 18 I N 4.671 125.174 120.570 -0.112 0.000 2.312 18 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 18 I C 0.304 176.359 176.117 -0.104 0.000 1.008 18 I CA -0.749 60.506 61.300 -0.075 0.000 1.226 18 I CB 1.537 39.514 38.000 -0.039 0.000 1.371 18 I HN 0.191 nan 8.210 nan 0.000 0.468 19 I N 7.163 127.674 120.570 -0.098 0.000 2.312 19 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 19 I C 0.397 176.409 176.117 -0.175 0.000 1.031 19 I CA -0.208 60.988 61.300 -0.173 0.000 1.293 19 I CB 0.235 38.155 38.000 -0.134 0.000 1.403 19 I HN 0.491 nan 8.210 nan 0.000 0.484 20 R N 4.604 124.904 120.500 -0.334 0.000 2.950 20 R HA 0.603 4.943 4.340 -0.000 0.000 0.253 20 R C -1.428 174.825 176.300 -0.078 0.000 1.168 20 R CA -1.193 54.798 56.100 -0.182 0.000 1.014 20 R CB 1.694 31.751 30.300 -0.406 0.000 1.228 20 R HN 0.315 nan 8.270 nan 0.000 0.487 21 Y N 0.072 120.583 120.300 0.351 0.000 2.499 21 Y HA 0.510 5.060 4.550 -0.000 0.000 0.347 21 Y C -0.144 176.213 175.900 0.762 0.000 0.987 21 Y CA -0.870 57.533 58.100 0.506 0.000 1.044 21 Y CB 1.668 40.334 38.460 0.343 0.000 1.245 21 Y HN 0.489 nan 8.280 nan 0.000 0.461 22 F N -0.032 120.284 119.950 0.609 0.000 2.599 22 F HA 0.561 5.088 4.527 -0.000 0.000 0.311 22 F C -1.723 174.304 175.800 0.379 0.000 1.076 22 F CA -1.787 56.485 58.000 0.454 0.000 0.937 22 F CB 1.161 40.199 39.000 0.063 0.000 1.282 22 F HN 0.473 nan 8.300 nan 0.000 0.460 23 Y N 3.264 123.717 120.300 0.255 0.000 2.393 23 Y HA 0.274 4.824 4.550 -0.000 0.000 0.338 23 Y C -0.246 175.608 175.900 -0.077 0.000 1.029 23 Y CA -0.214 57.896 58.100 0.016 0.000 1.239 23 Y CB 0.376 38.896 38.460 0.099 0.000 1.170 23 Y HN 0.760 nan 8.280 nan 0.000 0.515 24 N N 5.073 123.263 118.700 -0.849 0.000 2.527 24 N HA 0.224 4.964 4.740 -0.000 0.000 0.236 24 N C 0.264 175.345 175.510 -0.715 0.000 0.999 24 N CA 0.266 52.967 53.050 -0.582 0.000 0.935 24 N CB 1.327 39.524 38.487 -0.483 0.000 1.132 24 N HN 0.856 nan 8.380 nan 0.000 0.511 25 A N 4.132 126.636 122.820 -0.527 0.000 2.067 25 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 25 A C 1.842 179.314 177.584 -0.187 0.000 1.158 25 A CA 1.205 53.016 52.037 -0.377 0.000 0.661 25 A CB -0.090 18.883 19.000 -0.045 0.000 0.801 25 A HN 0.719 nan 8.150 nan 0.000 0.452 26 K N -0.251 120.067 120.400 -0.137 0.000 2.076 26 K HA 0.089 4.409 4.320 -0.000 0.000 0.204 26 K C 2.262 178.815 176.600 -0.079 0.000 1.051 26 K CA 0.961 57.205 56.287 -0.071 0.000 0.949 26 K CB -0.265 32.215 32.500 -0.034 0.000 0.726 26 K HN 0.374 nan 8.250 nan 0.000 0.443 27 A N 1.020 123.771 122.820 -0.115 0.000 1.969 27 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 27 A C 1.614 179.127 177.584 -0.118 0.000 1.169 27 A CA 1.321 53.291 52.037 -0.111 0.000 0.635 27 A CB -0.849 18.074 19.000 -0.129 0.000 0.810 27 A HN 0.448 nan 8.150 nan 0.000 0.445 28 G N -1.409 107.279 108.800 -0.186 0.000 2.246 28 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.273 28 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.273 28 G C -0.181 174.678 174.900 -0.070 0.000 1.055 28 G CA 0.698 45.738 45.100 -0.101 0.000 0.851 28 G HN 1.594 nan 8.290 nan 0.000 0.500 29 L N -4.119 116.983 121.223 -0.202 0.000 2.491 29 L HA 0.880 5.220 4.340 -0.000 0.000 0.254 29 L C 0.074 176.843 176.870 -0.168 0.000 1.048 29 L CA -2.135 52.646 54.840 -0.099 0.000 0.855 29 L CB 0.410 42.439 42.059 -0.050 0.000 1.466 29 L HN 0.118 nan 8.230 nan 0.000 0.409 30 c N 0.945 119.538 118.600 -0.012 0.000 2.347 30 c HA 0.723 5.293 4.570 -0.000 0.000 0.353 30 c C 0.177 174.275 174.090 0.012 0.000 1.273 30 c CA -0.233 56.105 56.329 0.015 0.000 1.861 30 c CB 0.202 42.793 42.510 0.135 0.000 2.420 30 c HN 0.721 nan 8.230 nan 0.000 0.542 31 Q N 0.945 120.616 119.800 -0.215 0.000 2.378 31 Q HA 0.582 4.922 4.340 -0.000 0.000 0.276 31 Q C -0.121 175.874 176.000 -0.009 0.000 1.083 31 Q CA -0.415 55.298 55.803 -0.150 0.000 0.856 31 Q CB 2.134 30.650 28.738 -0.370 0.000 1.383 31 Q HN 0.811 nan 8.270 nan 0.000 0.458 32 T N -1.379 113.155 114.554 -0.033 0.000 2.934 32 T HA 0.753 5.103 4.350 -0.000 0.000 0.283 32 T C -0.431 174.463 174.700 0.322 0.000 1.005 32 T CA -0.567 61.484 62.100 -0.082 0.000 1.041 32 T CB 0.584 69.286 68.868 -0.276 0.000 1.042 32 T HN 0.536 nan 8.240 nan 0.000 0.505 33 F N -1.175 118.808 119.950 0.056 0.000 2.719 33 F HA 0.632 5.159 4.527 -0.000 0.000 0.309 33 F C -1.833 173.987 175.800 0.033 0.000 1.138 33 F CA -1.639 56.399 58.000 0.064 0.000 0.943 33 F CB 0.860 39.889 39.000 0.048 0.000 1.304 33 F HN 0.441 nan 8.300 nan 0.000 0.445 34 V N 3.759 123.687 119.914 0.022 0.000 2.405 34 V HA 0.118 4.238 4.120 -0.000 0.000 0.264 34 V C -0.865 175.163 176.094 -0.111 0.000 1.048 34 V CA -0.224 62.015 62.300 -0.103 0.000 0.966 34 V CB 0.072 31.878 31.823 -0.029 0.000 1.015 34 V HN 0.705 nan 8.190 nan 0.000 0.477 35 Y N 3.954 124.009 120.300 -0.409 0.000 2.328 35 Y HA 0.600 5.150 4.550 -0.000 0.000 0.337 35 Y C 1.188 176.998 175.900 -0.150 0.000 1.008 35 Y CA -0.982 56.943 58.100 -0.291 0.000 1.129 35 Y CB 1.787 39.995 38.460 -0.420 0.000 1.185 35 Y HN 0.575 nan 8.280 nan 0.000 0.476 36 G N 2.429 110.873 108.800 -0.594 0.000 2.679 36 G HA2 0.263 4.223 3.960 -0.000 0.000 0.212 36 G HA3 0.263 4.223 3.960 -0.000 0.000 0.212 36 G C 1.045 175.530 174.900 -0.693 0.000 1.137 36 G CA 0.501 45.292 45.100 -0.515 0.000 0.787 36 G HN 1.633 nan 8.290 nan 0.000 0.534 37 G N -1.790 106.218 108.800 -1.319 0.000 2.278 37 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.210 37 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.210 37 G C 0.369 175.009 174.900 -0.435 0.000 1.000 37 G CA 0.330 44.991 45.100 -0.733 0.000 0.635 37 G HN 1.554 nan 8.290 nan 0.000 0.495 38 c N -2.016 116.375 118.600 -0.349 0.000 3.086 38 c HA 0.845 5.415 4.570 -0.000 0.000 0.311 38 c C 0.754 174.980 174.090 0.227 0.000 1.260 38 c CA -0.072 56.279 56.329 0.037 0.000 1.426 38 c CB 1.386 43.892 42.510 -0.008 0.000 1.826 38 c HN 1.154 nan 8.230 nan 0.000 0.474 39 R N -0.062 120.594 120.500 0.259 0.000 3.656 39 R HA -0.102 4.238 4.340 -0.000 0.000 0.297 39 R C 0.532 177.057 176.300 0.375 0.000 1.166 39 R CA 0.809 57.072 56.100 0.272 0.000 0.799 39 R CB -2.013 28.445 30.300 0.263 0.000 1.285 39 R HN 1.559 nan 8.270 nan 0.000 0.477 40 A N 1.330 124.358 122.820 0.347 0.000 2.555 40 A HA 0.136 4.456 4.320 -0.000 0.000 0.233 40 A C 0.706 178.324 177.584 0.055 0.000 1.060 40 A CA 0.602 52.724 52.037 0.141 0.000 0.759 40 A CB 0.352 19.225 19.000 -0.211 0.000 0.995 40 A HN 0.287 nan 8.150 nan 0.000 0.506 41 K N 0.225 120.640 120.400 0.025 0.000 2.177 41 K HA 0.329 4.649 4.320 -0.000 0.000 0.238 41 K C 0.971 177.476 176.600 -0.157 0.000 1.015 41 K CA -0.759 55.475 56.287 -0.089 0.000 0.922 41 K CB 0.825 33.268 32.500 -0.095 0.000 1.127 41 K HN 0.667 nan 8.250 nan 0.000 0.469 42 R N 0.459 120.833 120.500 -0.209 0.000 2.236 42 R HA -0.024 4.316 4.340 -0.000 0.000 0.208 42 R C 0.570 176.713 176.300 -0.262 0.000 1.036 42 R CA 0.405 56.256 56.100 -0.414 0.000 1.001 42 R CB -0.065 29.649 30.300 -0.977 0.000 0.896 42 R HN 0.333 nan 8.270 nan 0.000 0.464 43 N N 1.936 120.650 118.700 0.023 0.000 3.303 43 N HA -0.021 4.719 4.740 -0.000 0.000 0.304 43 N C -1.316 174.182 175.510 -0.019 0.000 1.302 43 N CA 0.162 53.299 53.050 0.145 0.000 1.213 43 N CB -0.225 38.448 38.487 0.310 0.000 1.481 43 N HN 0.079 nan 8.380 nan 0.000 0.546 44 N N 1.948 120.361 118.700 -0.477 0.000 2.655 44 N HA 0.150 4.890 4.740 -0.000 0.000 0.277 44 N C -1.893 173.334 175.510 -0.471 0.000 1.177 44 N CA -0.223 52.724 53.050 -0.170 0.000 0.882 44 N CB 0.092 38.486 38.487 -0.155 0.000 1.481 44 N HN -0.048 nan 8.380 nan 0.000 0.547 45 F N 1.662 121.765 119.950 0.255 0.000 2.532 45 F HA 0.468 4.994 4.527 -0.000 0.000 0.321 45 F C 1.634 177.566 175.800 0.221 0.000 1.089 45 F CA -0.774 57.345 58.000 0.199 0.000 0.926 45 F CB 2.295 41.418 39.000 0.205 0.000 1.168 45 F HN 0.220 nan 8.300 nan 0.000 0.459 46 K N 0.405 120.993 120.400 0.314 0.000 2.365 46 K HA 0.058 4.378 4.320 -0.000 0.000 0.197 46 K C 0.080 176.824 176.600 0.239 0.000 1.042 46 K CA 0.526 56.959 56.287 0.243 0.000 0.987 46 K CB 0.212 32.800 32.500 0.146 0.000 0.779 46 K HN 0.613 nan 8.250 nan 0.000 0.484 47 S N -1.996 113.765 115.700 0.100 0.000 2.564 47 S HA 0.540 5.010 4.470 -0.000 0.000 0.274 47 S C 0.664 174.850 174.600 -0.691 0.000 1.124 47 S CA -0.573 57.476 58.200 -0.252 0.000 0.869 47 S CB 1.875 64.998 63.200 -0.128 0.000 1.105 47 S HN -0.006 nan 8.310 nan 0.000 0.472 48 A N 1.212 123.240 122.820 -1.319 0.000 1.997 48 A HA -0.124 4.196 4.320 -0.000 0.000 0.221 48 A C 1.738 179.082 177.584 -0.399 0.000 1.172 48 A CA 2.222 53.728 52.037 -0.885 0.000 0.645 48 A CB -1.081 17.562 19.000 -0.595 0.000 0.813 48 A HN 0.895 nan 8.150 nan 0.000 0.454 49 E N -0.080 119.944 120.200 -0.294 0.000 2.216 49 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 49 E C 1.319 177.801 176.600 -0.197 0.000 0.988 49 E CA 1.002 57.285 56.400 -0.194 0.000 0.834 49 E CB -0.110 29.512 29.700 -0.129 0.000 0.772 49 E HN 0.562 nan 8.360 nan 0.000 0.479 50 D N -0.515 119.770 120.400 -0.191 0.000 2.194 50 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 50 D C 1.808 177.811 176.300 -0.495 0.000 0.964 50 D CA 0.508 54.406 54.000 -0.169 0.000 0.846 50 D CB -0.452 40.371 40.800 0.038 0.000 0.962 50 D HN 0.207 nan 8.370 nan 0.000 0.490 51 c N 0.299 118.512 118.600 -0.645 0.000 2.436 51 c HA -0.054 4.516 4.570 -0.000 0.000 0.277 51 c C 2.616 176.356 174.090 -0.582 0.000 1.241 51 c CA 0.637 56.355 56.329 -1.018 0.000 1.721 51 c CB -1.016 41.247 42.510 -0.413 0.000 2.043 51 c HN 0.270 nan 8.230 nan 0.000 0.472 52 M N -0.368 119.029 119.600 -0.338 0.000 2.319 52 M HA -0.064 4.416 4.480 -0.000 0.000 0.265 52 M C 2.390 178.544 176.300 -0.242 0.000 1.068 52 M CA 1.329 56.487 55.300 -0.236 0.000 1.118 52 M CB -0.356 32.160 32.600 -0.141 0.000 1.395 52 M HN 0.404 nan 8.290 nan 0.000 0.435 53 R N -0.896 119.464 120.500 -0.234 0.000 2.075 53 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 53 R C 1.758 177.954 176.300 -0.173 0.000 1.126 53 R CA 2.057 58.058 56.100 -0.166 0.000 0.963 53 R CB -0.181 30.049 30.300 -0.117 0.000 0.858 53 R HN 0.267 nan 8.270 nan 0.000 0.435 54 T N -1.198 113.216 114.554 -0.233 0.000 2.851 54 T HA -0.054 4.296 4.350 -0.000 0.000 0.262 54 T C 1.676 176.260 174.700 -0.194 0.000 1.043 54 T CA 1.137 63.161 62.100 -0.126 0.000 1.140 54 T CB 0.005 68.892 68.868 0.032 0.000 0.872 54 T HN 0.351 nan 8.240 nan 0.000 0.446 55 c N 1.064 119.436 118.600 -0.379 0.000 2.865 55 c HA 0.444 5.014 4.570 -0.000 0.000 0.280 55 c C 1.721 175.315 174.090 -0.826 0.000 1.255 55 c CA -1.242 54.727 56.329 -0.599 0.000 1.705 55 c CB -0.778 41.355 42.510 -0.627 0.000 2.080 55 c HN 0.566 nan 8.230 nan 0.000 0.591 56 G N -0.113 108.343 108.800 -0.574 0.000 2.356 56 G HA2 0.432 4.392 3.960 -0.000 0.000 0.273 56 G HA3 0.432 4.392 3.960 -0.000 0.000 0.273 56 G C 0.874 175.608 174.900 -0.277 0.000 1.213 56 G CA 0.911 45.736 45.100 -0.457 0.000 0.955 56 G HN 0.922 nan 8.290 nan 0.000 0.454 57 G N 0.187 108.867 108.800 -0.201 0.000 2.198 57 G HA2 0.308 4.268 3.960 -0.000 0.000 0.156 57 G HA3 0.308 4.268 3.960 -0.000 0.000 0.156 57 G C 0.334 175.173 174.900 -0.101 0.000 1.012 57 G CA 0.203 45.234 45.100 -0.115 0.000 0.692 57 G HN 1.577 nan 8.290 nan 0.000 0.492 58 A N 0.000 122.755 122.820 -0.109 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 58 A CB 0.000 18.930 19.000 -0.116 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486