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 1p2i_1_I DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcGARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cLRTcGGA 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 0.000 176.304 176.300 0.007 0.000 0.893 1 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 1 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 2 P HA 0.139 nan 4.420 nan 0.000 0.269 2 P C -0.556 176.760 177.300 0.027 0.000 1.263 2 P CA -0.238 62.876 63.100 0.023 0.000 0.813 2 P CB 0.485 32.205 31.700 0.033 0.000 0.868 3 D N 2.516 122.908 120.400 -0.014 0.000 2.363 3 D HA -0.057 4.583 4.640 -0.000 0.000 0.263 3 D C 0.863 177.139 176.300 -0.041 0.000 1.258 3 D CA -0.371 53.572 54.000 -0.095 0.000 0.907 3 D CB 0.341 41.069 40.800 -0.121 0.000 1.107 3 D HN 0.325 nan 8.370 nan 0.000 0.495 4 F N 1.943 121.914 119.950 0.034 0.000 2.408 4 F HA -0.057 4.469 4.527 -0.000 0.000 0.300 4 F C 1.856 177.709 175.800 0.088 0.000 1.090 4 F CA -0.184 57.840 58.000 0.040 0.000 1.427 4 F CB -1.146 37.867 39.000 0.021 0.000 1.070 4 F HN 0.282 nan 8.300 nan 0.000 0.549 5 c N 1.131 119.660 118.600 -0.118 0.000 2.472 5 c HA 0.107 4.677 4.570 -0.000 0.000 0.278 5 c C 2.414 176.639 174.090 0.225 0.000 1.447 5 c CA 0.345 56.725 56.329 0.085 0.000 1.773 5 c CB -1.517 40.880 42.510 -0.188 0.000 1.793 5 c HN 0.583 nan 8.230 nan 0.000 0.544 6 L N 0.043 121.349 121.223 0.138 0.000 2.640 6 L HA 0.166 4.506 4.340 -0.000 0.000 0.230 6 L C 0.522 177.468 176.870 0.127 0.000 1.123 6 L CA 0.347 55.273 54.840 0.144 0.000 0.900 6 L CB -0.333 41.775 42.059 0.082 0.000 1.146 6 L HN 0.273 nan 8.230 nan 0.000 0.484 7 E N 1.401 121.685 120.200 0.140 0.000 2.331 7 E HA 0.279 4.629 4.350 -0.000 0.000 0.272 7 E C -2.153 174.483 176.600 0.060 0.000 1.036 7 E CA -1.954 54.499 56.400 0.088 0.000 0.864 7 E CB 0.714 30.465 29.700 0.084 0.000 1.035 7 E HN -0.074 nan 8.360 nan 0.000 0.408 8 P HA 0.072 nan 4.420 nan 0.000 0.269 8 P C -2.325 174.822 177.300 -0.254 0.000 1.215 8 P CA -0.824 62.208 63.100 -0.114 0.000 0.780 8 P CB -0.201 31.446 31.700 -0.088 0.000 0.898 9 P HA -0.004 nan 4.420 nan 0.000 0.268 9 P C -1.368 175.659 177.300 -0.455 0.000 1.205 9 P CA 0.320 62.833 63.100 -0.978 0.000 0.771 9 P CB 0.301 30.756 31.700 -2.076 0.000 0.858 10 Y N 1.624 121.704 120.300 -0.368 0.000 2.345 10 Y HA 0.197 4.747 4.550 -0.000 0.000 0.331 10 Y C 1.335 177.387 175.900 0.254 0.000 0.959 10 Y CA -0.144 57.932 58.100 -0.040 0.000 1.204 10 Y CB 1.221 39.675 38.460 -0.011 0.000 1.135 10 Y HN 0.274 nan 8.280 nan 0.000 0.477 11 T N 3.886 118.355 114.554 -0.141 0.000 2.812 11 T HA 0.209 4.559 4.350 -0.000 0.000 0.264 11 T C 0.728 175.251 174.700 -0.295 0.000 1.042 11 T CA 1.375 63.462 62.100 -0.022 0.000 1.140 11 T CB -0.640 68.191 68.868 -0.062 0.000 0.870 11 T HN 1.126 nan 8.240 nan 0.000 0.445 12 G N 1.413 109.673 108.800 -0.900 0.000 2.756 12 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.678 12 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.678 12 G C -1.972 172.745 174.900 -0.305 0.000 1.349 12 G CA -0.292 44.395 45.100 -0.689 0.000 0.847 12 G HN 0.156 nan 8.290 nan 0.000 0.548 13 P HA 0.122 nan 4.420 nan 0.000 0.227 13 P C 1.117 178.358 177.300 -0.100 0.000 1.161 13 P CA 0.866 63.915 63.100 -0.085 0.000 0.788 13 P CB 0.065 31.755 31.700 -0.017 0.000 0.822 14 c N 0.728 119.249 118.600 -0.132 0.000 2.689 14 c HA 0.397 4.967 4.570 -0.000 0.000 0.409 14 c C 2.111 176.105 174.090 -0.160 0.000 1.293 14 c CA 0.401 56.644 56.329 -0.143 0.000 2.136 14 c CB -0.054 42.350 42.510 -0.177 0.000 2.719 14 c HN 0.292 nan 8.230 nan 0.000 0.644 15 G N 0.973 109.697 108.800 -0.127 0.000 3.591 15 G HA2 0.468 4.428 3.960 -0.000 0.000 0.282 15 G HA3 0.468 4.428 3.960 -0.000 0.000 0.282 15 G C 0.418 175.248 174.900 -0.118 0.000 1.238 15 G CA 0.500 45.532 45.100 -0.112 0.000 0.993 15 G HN 1.024 nan 8.290 nan 0.000 0.542 16 A N 0.203 122.927 122.820 -0.160 0.000 2.246 16 A HA 0.811 5.131 4.320 -0.000 0.000 0.291 16 A C 0.501 178.000 177.584 -0.143 0.000 1.103 16 A CA -0.687 51.262 52.037 -0.146 0.000 0.844 16 A CB 0.747 19.641 19.000 -0.177 0.000 1.136 16 A HN 0.182 nan 8.150 nan 0.000 0.500 17 R N 1.163 121.598 120.500 -0.110 0.000 2.585 17 R HA 0.393 4.733 4.340 -0.000 0.000 0.278 17 R C -1.737 174.510 176.300 -0.088 0.000 1.663 17 R CA -0.078 55.964 56.100 -0.095 0.000 1.592 17 R CB -0.294 29.965 30.300 -0.068 0.000 1.200 17 R HN 0.683 nan 8.270 nan 0.000 0.611 18 I N 4.352 124.860 120.570 -0.103 0.000 2.336 18 I HA 0.350 4.520 4.170 -0.000 0.000 0.292 18 I C 0.627 176.678 176.117 -0.110 0.000 0.991 18 I CA -0.770 60.491 61.300 -0.065 0.000 1.227 18 I CB 1.875 39.873 38.000 -0.003 0.000 1.366 18 I HN 0.239 nan 8.210 nan 0.000 0.466 19 I N 6.945 127.451 120.570 -0.106 0.000 2.396 19 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 19 I C 0.328 176.327 176.117 -0.196 0.000 1.056 19 I CA -0.162 61.030 61.300 -0.180 0.000 1.365 19 I CB 0.117 38.038 38.000 -0.131 0.000 1.407 19 I HN 0.498 nan 8.210 nan 0.000 0.509 20 R N 4.867 125.137 120.500 -0.383 0.000 2.905 20 R HA 0.553 4.893 4.340 -0.000 0.000 0.260 20 R C -1.413 174.840 176.300 -0.078 0.000 1.086 20 R CA -1.121 54.851 56.100 -0.215 0.000 0.978 20 R CB 1.739 31.817 30.300 -0.369 0.000 1.215 20 R HN 0.309 nan 8.270 nan 0.000 0.480 21 Y N 0.383 120.896 120.300 0.355 0.000 2.446 21 Y HA 0.515 5.065 4.550 -0.000 0.000 0.338 21 Y C 0.100 176.488 175.900 0.813 0.000 1.055 21 Y CA -0.699 57.714 58.100 0.521 0.000 1.101 21 Y CB 1.407 40.068 38.460 0.335 0.000 1.221 21 Y HN 0.485 nan 8.280 nan 0.000 0.460 22 F N 0.174 120.503 119.950 0.632 0.000 2.599 22 F HA 0.556 5.083 4.527 -0.000 0.000 0.311 22 F C -1.835 174.195 175.800 0.383 0.000 1.076 22 F CA -1.856 56.416 58.000 0.454 0.000 0.937 22 F CB 1.024 40.025 39.000 0.003 0.000 1.282 22 F HN 0.440 nan 8.300 nan 0.000 0.460 23 Y N 3.239 123.675 120.300 0.227 0.000 2.359 23 Y HA 0.333 4.883 4.550 -0.000 0.000 0.334 23 Y C -0.309 175.562 175.900 -0.048 0.000 1.058 23 Y CA -0.217 57.880 58.100 -0.005 0.000 1.244 23 Y CB 0.575 39.087 38.460 0.087 0.000 1.187 23 Y HN 0.778 nan 8.280 nan 0.000 0.510 24 N N 5.139 123.359 118.700 -0.801 0.000 2.609 24 N HA 0.219 4.959 4.740 -0.000 0.000 0.234 24 N C 0.302 175.440 175.510 -0.620 0.000 1.001 24 N CA 0.338 53.105 53.050 -0.472 0.000 0.926 24 N CB 1.134 39.365 38.487 -0.428 0.000 1.130 24 N HN 0.893 nan 8.380 nan 0.000 0.510 25 A N 3.883 126.501 122.820 -0.338 0.000 1.978 25 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 25 A C 2.039 179.568 177.584 -0.091 0.000 1.170 25 A CA 1.286 53.244 52.037 -0.131 0.000 0.636 25 A CB -0.292 18.798 19.000 0.151 0.000 0.810 25 A HN 0.709 nan 8.150 nan 0.000 0.448 26 K N -0.501 119.859 120.400 -0.067 0.000 2.147 26 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 26 K C 1.743 178.306 176.600 -0.062 0.000 1.049 26 K CA 1.229 57.495 56.287 -0.035 0.000 0.936 26 K CB -0.215 32.282 32.500 -0.005 0.000 0.722 26 K HN 0.393 nan 8.250 nan 0.000 0.446 27 A N -0.225 122.524 122.820 -0.119 0.000 2.252 27 A HA 0.262 4.582 4.320 -0.000 0.000 0.213 27 A C 1.148 178.644 177.584 -0.146 0.000 1.188 27 A CA 0.621 52.588 52.037 -0.116 0.000 0.863 27 A CB 0.119 19.046 19.000 -0.121 0.000 0.893 27 A HN 0.455 nan 8.150 nan 0.000 0.495 28 G N -0.494 108.170 108.800 -0.226 0.000 2.221 28 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.265 28 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.265 28 G C -0.234 174.549 174.900 -0.196 0.000 1.041 28 G CA 0.736 45.732 45.100 -0.174 0.000 0.807 28 G HN 1.572 nan 8.290 nan 0.000 0.502 29 L N -4.357 116.630 121.223 -0.394 0.000 2.671 29 L HA 0.798 5.138 4.340 -0.000 0.000 0.259 29 L C 0.027 176.691 176.870 -0.343 0.000 1.021 29 L CA -2.071 52.623 54.840 -0.243 0.000 0.871 29 L CB 0.289 42.270 42.059 -0.131 0.000 1.472 29 L HN 0.121 nan 8.230 nan 0.000 0.410 30 c N 1.074 119.601 118.600 -0.122 0.000 2.415 30 c HA 0.692 5.262 4.570 -0.000 0.000 0.369 30 c C 0.264 174.327 174.090 -0.045 0.000 1.279 30 c CA -0.099 56.192 56.329 -0.063 0.000 1.886 30 c CB -0.051 42.501 42.510 0.069 0.000 2.468 30 c HN 0.725 nan 8.230 nan 0.000 0.553 31 Q N 0.963 120.595 119.800 -0.279 0.000 2.445 31 Q HA 0.555 4.895 4.340 -0.000 0.000 0.281 31 Q C -0.168 175.828 176.000 -0.006 0.000 1.101 31 Q CA -0.442 55.247 55.803 -0.189 0.000 0.833 31 Q CB 2.223 30.749 28.738 -0.354 0.000 1.416 31 Q HN 0.795 nan 8.270 nan 0.000 0.451 32 T N -1.158 113.404 114.554 0.014 0.000 2.922 32 T HA 0.723 5.073 4.350 -0.000 0.000 0.285 32 T C -0.391 174.533 174.700 0.373 0.000 1.005 32 T CA -0.529 61.549 62.100 -0.037 0.000 1.061 32 T CB 0.413 69.131 68.868 -0.250 0.000 1.007 32 T HN 0.519 nan 8.240 nan 0.000 0.502 33 F N -0.982 119.027 119.950 0.098 0.000 2.711 33 F HA 0.702 5.229 4.527 -0.000 0.000 0.313 33 F C -1.772 174.049 175.800 0.035 0.000 1.141 33 F CA -1.704 56.343 58.000 0.079 0.000 0.941 33 F CB 0.896 39.909 39.000 0.021 0.000 1.349 33 F HN 0.437 nan 8.300 nan 0.000 0.464 34 V N 2.940 122.826 119.914 -0.046 0.000 2.406 34 V HA 0.189 4.309 4.120 -0.000 0.000 0.272 34 V C -1.034 174.959 176.094 -0.168 0.000 1.043 34 V CA -0.371 61.832 62.300 -0.161 0.000 0.915 34 V CB 0.659 32.457 31.823 -0.041 0.000 0.988 34 V HN 0.702 nan 8.190 nan 0.000 0.466 35 Y N 3.660 123.694 120.300 -0.443 0.000 2.341 35 Y HA 0.609 5.159 4.550 -0.000 0.000 0.337 35 Y C 1.129 176.939 175.900 -0.151 0.000 1.014 35 Y CA -1.059 56.875 58.100 -0.277 0.000 1.111 35 Y CB 1.910 40.163 38.460 -0.344 0.000 1.194 35 Y HN 0.605 nan 8.280 nan 0.000 0.462 36 G N 2.207 110.686 108.800 -0.535 0.000 2.598 36 G HA2 0.270 4.230 3.960 -0.000 0.000 0.215 36 G HA3 0.270 4.230 3.960 -0.000 0.000 0.215 36 G C 1.041 175.523 174.900 -0.698 0.000 1.131 36 G CA 0.468 45.259 45.100 -0.514 0.000 0.785 36 G HN 1.645 nan 8.290 nan 0.000 0.539 37 G N -1.802 106.136 108.800 -1.437 0.000 2.253 37 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.209 37 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.209 37 G C 0.398 175.019 174.900 -0.465 0.000 0.997 37 G CA 0.389 44.987 45.100 -0.836 0.000 0.640 37 G HN 1.542 nan 8.290 nan 0.000 0.496 38 c N -2.082 116.278 118.600 -0.401 0.000 3.173 38 c HA 0.847 5.417 4.570 -0.000 0.000 0.310 38 c C 0.879 175.104 174.090 0.224 0.000 1.306 38 c CA -0.109 56.237 56.329 0.028 0.000 1.426 38 c CB 1.381 43.884 42.510 -0.012 0.000 1.800 38 c HN 1.117 nan 8.230 nan 0.000 0.470 39 R N -0.111 120.534 120.500 0.242 0.000 3.525 39 R HA -0.115 4.225 4.340 -0.000 0.000 0.276 39 R C 0.495 177.019 176.300 0.373 0.000 1.116 39 R CA 0.802 57.058 56.100 0.260 0.000 0.745 39 R CB -2.029 28.431 30.300 0.266 0.000 1.185 39 R HN 1.437 nan 8.270 nan 0.000 0.454 40 A N 1.237 124.266 122.820 0.347 0.000 2.520 40 A HA 0.198 4.518 4.320 -0.000 0.000 0.235 40 A C 0.697 178.304 177.584 0.037 0.000 1.065 40 A CA 0.422 52.554 52.037 0.158 0.000 0.764 40 A CB 0.400 19.245 19.000 -0.258 0.000 1.002 40 A HN 0.289 nan 8.150 nan 0.000 0.502 41 K N 0.488 120.896 120.400 0.014 0.000 2.240 41 K HA 0.334 4.654 4.320 -0.000 0.000 0.237 41 K C 0.935 177.403 176.600 -0.220 0.000 1.027 41 K CA -0.761 55.456 56.287 -0.117 0.000 0.937 41 K CB 0.804 33.234 32.500 -0.116 0.000 1.171 41 K HN 0.664 nan 8.250 nan 0.000 0.479 42 R N 0.476 120.777 120.500 -0.331 0.000 2.189 42 R HA -0.049 4.291 4.340 -0.000 0.000 0.218 42 R C 0.663 176.676 176.300 -0.478 0.000 1.074 42 R CA 0.520 56.264 56.100 -0.593 0.000 0.991 42 R CB -0.140 29.417 30.300 -1.239 0.000 0.883 42 R HN 0.347 nan 8.270 nan 0.000 0.457 43 N N 1.886 120.524 118.700 -0.103 0.000 3.245 43 N HA -0.033 4.707 4.740 -0.000 0.000 0.296 43 N C -1.400 174.100 175.510 -0.017 0.000 1.254 43 N CA 0.051 53.183 53.050 0.136 0.000 1.190 43 N CB -0.236 38.451 38.487 0.334 0.000 1.460 43 N HN 0.058 nan 8.380 nan 0.000 0.538 44 N N 2.082 120.502 118.700 -0.468 0.000 2.572 44 N HA 0.206 4.946 4.740 -0.000 0.000 0.287 44 N C -1.894 173.281 175.510 -0.558 0.000 1.136 44 N CA -0.226 52.724 53.050 -0.166 0.000 0.900 44 N CB 0.283 38.669 38.487 -0.168 0.000 1.484 44 N HN -0.034 nan 8.380 nan 0.000 0.526 45 F N 1.387 121.496 119.950 0.265 0.000 2.577 45 F HA 0.493 5.020 4.527 -0.000 0.000 0.318 45 F C 1.616 177.544 175.800 0.213 0.000 1.065 45 F CA -0.799 57.316 58.000 0.193 0.000 0.929 45 F CB 2.053 41.168 39.000 0.192 0.000 1.237 45 F HN 0.229 nan 8.300 nan 0.000 0.468 46 K N 0.224 120.813 120.400 0.314 0.000 2.418 46 K HA 0.108 4.428 4.320 -0.000 0.000 0.195 46 K C -0.007 176.743 176.600 0.250 0.000 1.035 46 K CA 0.538 56.968 56.287 0.238 0.000 1.003 46 K CB 0.169 32.754 32.500 0.141 0.000 0.793 46 K HN 0.634 nan 8.250 nan 0.000 0.494 47 S N -2.118 113.676 115.700 0.157 0.000 2.570 47 S HA 0.528 4.998 4.470 -0.000 0.000 0.270 47 S C 0.462 174.711 174.600 -0.585 0.000 1.149 47 S CA -0.586 57.508 58.200 -0.177 0.000 0.837 47 S CB 1.763 64.905 63.200 -0.097 0.000 1.124 47 S HN -0.036 nan 8.310 nan 0.000 0.465 48 A N 0.926 123.106 122.820 -1.067 0.000 1.930 48 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 48 A C 1.767 179.117 177.584 -0.389 0.000 1.175 48 A CA 1.810 53.338 52.037 -0.849 0.000 0.627 48 A CB -1.120 17.498 19.000 -0.638 0.000 0.815 48 A HN 0.872 nan 8.150 nan 0.000 0.443 49 E N 0.636 120.665 120.200 -0.286 0.000 2.077 49 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 49 E C 1.542 178.027 176.600 -0.191 0.000 0.989 49 E CA 1.455 57.745 56.400 -0.184 0.000 0.800 49 E CB -0.260 29.368 29.700 -0.121 0.000 0.746 49 E HN 0.551 nan 8.360 nan 0.000 0.452 50 D N -0.405 119.891 120.400 -0.173 0.000 2.117 50 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 50 D C 2.007 178.000 176.300 -0.511 0.000 0.987 50 D CA 0.998 54.909 54.000 -0.149 0.000 0.829 50 D CB -0.647 40.202 40.800 0.081 0.000 0.961 50 D HN 0.252 nan 8.370 nan 0.000 0.460 51 c N 0.426 118.596 118.600 -0.718 0.000 2.432 51 c HA -0.077 4.493 4.570 -0.000 0.000 0.277 51 c C 2.789 176.494 174.090 -0.643 0.000 1.249 51 c CA 0.433 56.027 56.329 -1.226 0.000 1.725 51 c CB -1.237 40.998 42.510 -0.459 0.000 2.028 51 c HN 0.279 nan 8.230 nan 0.000 0.477 52 L N 0.474 121.490 121.223 -0.344 0.000 2.046 52 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 52 L C 3.004 179.740 176.870 -0.224 0.000 1.077 52 L CA 1.912 56.626 54.840 -0.211 0.000 0.747 52 L CB -0.831 41.147 42.059 -0.135 0.000 0.896 52 L HN 0.397 nan 8.230 nan 0.000 0.432 53 R N -0.342 120.027 120.500 -0.219 0.000 2.081 53 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 53 R C 2.111 178.318 176.300 -0.154 0.000 1.131 53 R CA 2.004 58.012 56.100 -0.154 0.000 0.960 53 R CB -0.150 30.084 30.300 -0.110 0.000 0.856 53 R HN 0.275 nan 8.270 nan 0.000 0.436 54 T N -1.159 113.270 114.554 -0.210 0.000 2.937 54 T HA -0.028 4.322 4.350 -0.000 0.000 0.260 54 T C 1.563 176.162 174.700 -0.170 0.000 1.051 54 T CA 0.996 63.039 62.100 -0.096 0.000 1.141 54 T CB 0.117 69.045 68.868 0.100 0.000 0.879 54 T HN 0.352 nan 8.240 nan 0.000 0.459 55 c N 1.169 119.570 118.600 -0.333 0.000 3.392 55 c HA 0.476 5.046 4.570 -0.000 0.000 0.301 55 c C 1.702 175.279 174.090 -0.854 0.000 1.354 55 c CA -1.432 54.576 56.329 -0.535 0.000 1.732 55 c CB -0.813 41.416 42.510 -0.468 0.000 2.269 55 c HN 0.590 nan 8.230 nan 0.000 0.673 56 G N 0.231 108.714 108.800 -0.528 0.000 2.178 56 G HA2 0.360 4.320 3.960 -0.000 0.000 0.244 56 G HA3 0.360 4.320 3.960 -0.000 0.000 0.244 56 G C 1.126 175.837 174.900 -0.314 0.000 1.213 56 G CA 1.021 45.904 45.100 -0.361 0.000 0.912 56 G HN 1.212 nan 8.290 nan 0.000 0.474 57 G N 0.719 109.402 108.800 -0.194 0.000 2.176 57 G HA2 0.129 4.089 3.960 -0.000 0.000 0.253 57 G HA3 0.129 4.089 3.960 -0.000 0.000 0.253 57 G C 0.851 175.678 174.900 -0.123 0.000 0.979 57 G CA 0.794 45.837 45.100 -0.095 0.000 0.641 57 G HN 1.919 nan 8.290 nan 0.000 0.530 58 A N 0.000 122.648 122.820 -0.287 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 51.926 52.037 -0.186 0.000 0.836 58 A CB 0.000 18.796 19.000 -0.340 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486