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 1t8l_1_B DATA FIRST_RESID 0 DATA SEQUENCE MRPDFcLEPP YTGPcMARII RYFYNAKAGL cQTFVYGGcR AKRNNFKSAE DATA SEQUENCE DcLRTcGGA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.240 176.300 -0.100 0.000 1.140 0 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 0 M CB 0.000 32.567 32.600 -0.054 0.000 1.302 1 R N 0.714 121.136 120.500 -0.130 0.000 2.836 1 R HA 0.798 5.140 4.340 0.004 0.000 0.269 1 R C -2.924 173.232 176.300 -0.240 0.000 1.010 1 R CA -1.626 54.356 56.100 -0.198 0.000 0.930 1 R CB 1.487 31.633 30.300 -0.255 0.000 1.218 1 R HN 0.564 nan 8.270 nan 0.000 0.473 2 P HA 0.092 nan 4.420 nan 0.000 0.266 2 P C 0.076 177.100 177.300 -0.460 0.000 1.195 2 P CA -0.104 62.704 63.100 -0.487 0.000 0.768 2 P CB 0.601 31.715 31.700 -0.977 0.000 0.838 3 D N 1.177 121.440 120.400 -0.229 0.000 2.263 3 D HA -0.120 4.522 4.640 0.004 0.000 0.208 3 D C 1.538 177.816 176.300 -0.036 0.000 0.971 3 D CA 1.058 55.000 54.000 -0.098 0.000 0.867 3 D CB -0.387 40.404 40.800 -0.015 0.000 0.929 3 D HN 0.488 nan 8.370 nan 0.000 0.492 4 F N 0.144 120.118 119.950 0.040 0.000 2.408 4 F HA -0.077 4.452 4.527 0.003 0.000 0.300 4 F C 1.938 177.798 175.800 0.101 0.000 1.090 4 F CA -0.199 57.829 58.000 0.047 0.000 1.427 4 F CB -1.433 37.582 39.000 0.025 0.000 1.070 4 F HN -0.080 nan 8.300 nan 0.000 0.549 5 c N 1.177 119.750 118.600 -0.045 0.000 2.437 5 c HA 0.053 4.625 4.570 0.004 0.000 0.283 5 c C 2.537 176.791 174.090 0.274 0.000 1.424 5 c CA 0.444 56.862 56.329 0.147 0.000 1.782 5 c CB -1.524 40.906 42.510 -0.133 0.000 1.833 5 c HN 0.585 nan 8.230 nan 0.000 0.532 6 L N 0.099 121.422 121.223 0.167 0.000 2.607 6 L HA 0.137 4.480 4.340 0.004 0.000 0.228 6 L C 0.594 177.547 176.870 0.138 0.000 1.123 6 L CA 0.407 55.341 54.840 0.158 0.000 0.890 6 L CB -0.359 41.755 42.059 0.091 0.000 1.103 6 L HN 0.284 nan 8.230 nan 0.000 0.468 7 E N 2.188 122.481 120.200 0.155 0.000 2.331 7 E HA 0.244 4.596 4.350 0.004 0.000 0.272 7 E C -2.083 174.560 176.600 0.072 0.000 1.036 7 E CA -1.994 54.465 56.400 0.099 0.000 0.864 7 E CB 0.631 30.385 29.700 0.089 0.000 1.035 7 E HN -0.028 nan 8.360 nan 0.000 0.408 8 P HA 0.127 nan 4.420 nan 0.000 0.272 8 P C -2.400 174.729 177.300 -0.285 0.000 1.230 8 P CA -1.145 61.883 63.100 -0.121 0.000 0.788 8 P CB -0.420 31.223 31.700 -0.095 0.000 0.949 9 P HA -0.004 nan 4.420 nan 0.000 0.266 9 P C -1.167 175.867 177.300 -0.443 0.000 1.195 9 P CA 0.446 62.913 63.100 -1.056 0.000 0.768 9 P CB 0.155 30.645 31.700 -2.017 0.000 0.838 10 Y N 1.706 121.785 120.300 -0.367 0.000 2.338 10 Y HA 0.238 4.790 4.550 0.003 0.000 0.328 10 Y C 1.260 177.318 175.900 0.264 0.000 0.965 10 Y CA -0.126 57.955 58.100 -0.031 0.000 1.208 10 Y CB 1.160 39.616 38.460 -0.008 0.000 1.132 10 Y HN 0.269 nan 8.280 nan 0.000 0.469 11 T N 3.782 118.244 114.554 -0.155 0.000 2.812 11 T HA 0.265 4.617 4.350 0.004 0.000 0.264 11 T C 0.719 175.238 174.700 -0.302 0.000 1.042 11 T CA 1.424 63.501 62.100 -0.039 0.000 1.140 11 T CB -0.716 68.108 68.868 -0.072 0.000 0.870 11 T HN 1.161 nan 8.240 nan 0.000 0.445 12 G N 1.396 109.664 108.800 -0.888 0.000 2.712 12 G HA2 -0.108 3.854 3.960 0.004 0.000 0.683 12 G HA3 -0.108 3.854 3.960 0.004 0.000 0.683 12 G C -2.119 172.602 174.900 -0.298 0.000 1.320 12 G CA -0.287 44.425 45.100 -0.646 0.000 0.847 12 G HN 0.146 nan 8.290 nan 0.000 0.553 13 P HA 0.177 nan 4.420 nan 0.000 0.235 13 P C 1.004 178.244 177.300 -0.099 0.000 1.177 13 P CA 0.586 63.635 63.100 -0.085 0.000 0.785 13 P CB 0.125 31.814 31.700 -0.019 0.000 0.885 14 c N 0.758 119.277 118.600 -0.135 0.000 2.656 14 c HA 0.256 4.828 4.570 0.004 0.000 0.391 14 c C 1.761 175.755 174.090 -0.160 0.000 1.300 14 c CA -0.169 56.073 56.329 -0.145 0.000 2.302 14 c CB -0.302 42.099 42.510 -0.181 0.000 2.655 14 c HN 0.203 nan 8.230 nan 0.000 0.656 15 M N 2.207 121.730 119.600 -0.129 0.000 2.866 15 M HA 0.242 4.724 4.480 0.004 0.000 0.319 15 M C 0.520 176.750 176.300 -0.118 0.000 1.244 15 M CA 0.020 55.252 55.300 -0.114 0.000 0.974 15 M CB -0.445 32.107 32.600 -0.080 0.000 1.291 15 M HN 0.769 nan 8.290 nan 0.000 0.513 16 A N 1.327 124.051 122.820 -0.160 0.000 2.240 16 A HA 0.615 4.937 4.320 0.004 0.000 0.292 16 A C 0.255 177.755 177.584 -0.141 0.000 1.121 16 A CA -0.495 51.455 52.037 -0.145 0.000 0.851 16 A CB 0.624 19.520 19.000 -0.173 0.000 1.167 16 A HN 0.589 nan 8.150 nan 0.000 0.503 17 R N 0.603 121.036 120.500 -0.111 0.000 2.629 17 R HA 0.448 4.790 4.340 0.004 0.000 0.277 17 R C -1.712 174.534 176.300 -0.091 0.000 1.637 17 R CA -0.107 55.935 56.100 -0.097 0.000 1.663 17 R CB -0.081 30.178 30.300 -0.068 0.000 1.228 17 R HN 0.665 nan 8.270 nan 0.000 0.632 18 I N 3.953 124.458 120.570 -0.107 0.000 2.336 18 I HA 0.292 4.464 4.170 0.004 0.000 0.292 18 I C 0.436 176.484 176.117 -0.114 0.000 0.991 18 I CA -0.800 60.459 61.300 -0.069 0.000 1.227 18 I CB 1.846 39.843 38.000 -0.005 0.000 1.366 18 I HN 0.317 nan 8.210 nan 0.000 0.466 19 I N 7.027 127.530 120.570 -0.112 0.000 2.452 19 I HA 0.196 4.368 4.170 0.004 0.000 0.287 19 I C 0.349 176.333 176.117 -0.221 0.000 1.079 19 I CA 0.023 61.208 61.300 -0.192 0.000 1.387 19 I CB -0.021 37.894 38.000 -0.141 0.000 1.404 19 I HN 0.502 nan 8.210 nan 0.000 0.522 20 R N 5.068 125.317 120.500 -0.419 0.000 2.888 20 R HA 0.559 4.901 4.340 0.004 0.000 0.264 20 R C -1.445 174.781 176.300 -0.124 0.000 1.045 20 R CA -1.130 54.815 56.100 -0.257 0.000 0.962 20 R CB 1.781 31.838 30.300 -0.406 0.000 1.210 20 R HN 0.305 nan 8.270 nan 0.000 0.479 21 Y N 0.490 121.030 120.300 0.400 0.000 2.468 21 Y HA 0.545 5.097 4.550 0.004 0.000 0.342 21 Y C 0.062 176.442 175.900 0.800 0.000 1.021 21 Y CA -0.823 57.602 58.100 0.541 0.000 1.079 21 Y CB 1.438 40.088 38.460 0.316 0.000 1.226 21 Y HN 0.480 nan 8.280 nan 0.000 0.460 22 F N 0.265 120.567 119.950 0.586 0.000 2.599 22 F HA 0.575 5.102 4.527 0.001 0.000 0.311 22 F C -1.845 174.156 175.800 0.335 0.000 1.076 22 F CA -1.998 56.246 58.000 0.406 0.000 0.937 22 F CB 0.851 39.834 39.000 -0.029 0.000 1.282 22 F HN 0.407 nan 8.300 nan 0.000 0.460 23 Y N 3.224 123.610 120.300 0.142 0.000 2.336 23 Y HA 0.392 4.946 4.550 0.007 0.000 0.335 23 Y C -0.455 175.393 175.900 -0.087 0.000 1.046 23 Y CA -0.454 57.608 58.100 -0.063 0.000 1.198 23 Y CB 0.603 39.094 38.460 0.052 0.000 1.182 23 Y HN 0.783 nan 8.280 nan 0.000 0.502 24 N N 4.937 123.103 118.700 -0.889 0.000 2.609 24 N HA 0.256 4.998 4.740 0.004 0.000 0.234 24 N C 0.335 175.385 175.510 -0.767 0.000 1.001 24 N CA 0.328 53.042 53.050 -0.561 0.000 0.926 24 N CB 1.137 39.364 38.487 -0.433 0.000 1.130 24 N HN 0.861 nan 8.380 nan 0.000 0.510 25 A N 4.014 126.535 122.820 -0.498 0.000 2.024 25 A HA -0.139 4.183 4.320 0.004 0.000 0.220 25 A C 1.892 179.391 177.584 -0.141 0.000 1.164 25 A CA 1.295 53.186 52.037 -0.243 0.000 0.643 25 A CB -0.183 18.864 19.000 0.078 0.000 0.806 25 A HN 0.719 nan 8.150 nan 0.000 0.451 26 K N -0.782 119.546 120.400 -0.120 0.000 2.211 26 K HA 0.025 4.347 4.320 0.004 0.000 0.203 26 K C 1.897 178.448 176.600 -0.082 0.000 1.050 26 K CA 1.086 57.334 56.287 -0.065 0.000 0.945 26 K CB -0.125 32.356 32.500 -0.032 0.000 0.732 26 K HN 0.466 nan 8.250 nan 0.000 0.451 27 A N -0.323 122.410 122.820 -0.146 0.000 2.167 27 A HA 0.295 4.618 4.320 0.004 0.000 0.208 27 A C 1.429 178.935 177.584 -0.130 0.000 1.198 27 A CA 0.690 52.654 52.037 -0.123 0.000 0.863 27 A CB 0.318 19.242 19.000 -0.127 0.000 0.904 27 A HN 0.313 nan 8.150 nan 0.000 0.484 28 G N -1.571 107.093 108.800 -0.226 0.000 2.143 28 G HA2 -0.158 3.804 3.960 0.004 0.000 0.249 28 G HA3 -0.158 3.804 3.960 0.004 0.000 0.249 28 G C -0.203 174.664 174.900 -0.055 0.000 0.981 28 G CA 0.626 45.669 45.100 -0.094 0.000 0.665 28 G HN 0.442 nan 8.290 nan 0.000 0.528 29 L N -0.438 120.648 121.223 -0.229 0.000 2.301 29 L HA 0.736 5.078 4.340 0.004 0.000 0.264 29 L C 0.559 177.300 176.870 -0.215 0.000 1.016 29 L CA -0.908 53.860 54.840 -0.121 0.000 0.821 29 L CB 1.738 43.741 42.059 -0.092 0.000 1.346 29 L HN 0.153 nan 8.230 nan 0.000 0.429 30 c N 1.131 119.693 118.600 -0.063 0.000 2.369 30 c HA 0.644 5.216 4.570 0.004 0.000 0.358 30 c C 0.308 174.354 174.090 -0.073 0.000 1.274 30 c CA -0.310 55.979 56.329 -0.067 0.000 1.935 30 c CB 0.520 43.059 42.510 0.049 0.000 2.431 30 c HN 0.713 nan 8.230 nan 0.000 0.545 31 Q N 1.807 121.418 119.800 -0.315 0.000 2.351 31 Q HA 0.590 4.932 4.340 0.004 0.000 0.273 31 Q C 0.038 176.077 176.000 0.065 0.000 1.077 31 Q CA -0.173 55.517 55.803 -0.187 0.000 0.843 31 Q CB 1.462 29.973 28.738 -0.379 0.000 1.367 31 Q HN 0.803 nan 8.270 nan 0.000 0.449 32 T N -0.006 114.605 114.554 0.096 0.000 2.913 32 T HA 0.732 5.084 4.350 0.004 0.000 0.287 32 T C -0.315 174.618 174.700 0.388 0.000 1.008 32 T CA -0.457 61.652 62.100 0.016 0.000 1.067 32 T CB 0.403 69.148 68.868 -0.205 0.000 0.996 32 T HN 0.531 nan 8.240 nan 0.000 0.513 33 F N -1.060 118.941 119.950 0.085 0.000 2.741 33 F HA 0.692 5.221 4.527 0.003 0.000 0.313 33 F C -1.812 174.005 175.800 0.030 0.000 1.153 33 F CA -1.815 56.231 58.000 0.077 0.000 0.931 33 F CB 0.706 39.729 39.000 0.037 0.000 1.335 33 F HN 0.442 nan 8.300 nan 0.000 0.460 34 V N 3.013 122.892 119.914 -0.058 0.000 2.406 34 V HA 0.227 4.349 4.120 0.004 0.000 0.272 34 V C -1.001 174.981 176.094 -0.188 0.000 1.043 34 V CA -0.460 61.733 62.300 -0.178 0.000 0.915 34 V CB 0.559 32.349 31.823 -0.055 0.000 0.988 34 V HN 0.743 nan 8.190 nan 0.000 0.466 35 Y N 3.634 123.648 120.300 -0.476 0.000 2.342 35 Y HA 0.606 5.158 4.550 0.003 0.000 0.334 35 Y C 1.183 176.986 175.900 -0.161 0.000 1.067 35 Y CA -0.872 57.046 58.100 -0.303 0.000 1.128 35 Y CB 1.904 40.139 38.460 -0.376 0.000 1.200 35 Y HN 0.605 nan 8.280 nan 0.000 0.464 36 G N 2.113 110.588 108.800 -0.541 0.000 2.650 36 G HA2 0.264 4.227 3.960 0.004 0.000 0.214 36 G HA3 0.264 4.227 3.960 0.004 0.000 0.214 36 G C 1.035 175.508 174.900 -0.712 0.000 1.136 36 G CA 0.456 45.243 45.100 -0.522 0.000 0.789 36 G HN 1.649 nan 8.290 nan 0.000 0.536 37 G N -1.810 106.100 108.800 -1.483 0.000 2.253 37 G HA2 -0.172 3.790 3.960 0.004 0.000 0.209 37 G HA3 -0.172 3.790 3.960 0.004 0.000 0.209 37 G C 0.380 175.000 174.900 -0.468 0.000 0.997 37 G CA 0.387 44.967 45.100 -0.867 0.000 0.640 37 G HN 1.540 nan 8.290 nan 0.000 0.496 38 c N -1.938 116.424 118.600 -0.397 0.000 3.173 38 c HA 0.847 5.420 4.570 0.004 0.000 0.310 38 c C 0.833 175.053 174.090 0.217 0.000 1.306 38 c CA -0.154 56.190 56.329 0.026 0.000 1.426 38 c CB 1.457 43.958 42.510 -0.014 0.000 1.800 38 c HN 1.128 nan 8.230 nan 0.000 0.470 39 R N -0.071 120.575 120.500 0.243 0.000 3.531 39 R HA -0.117 4.225 4.340 0.004 0.000 0.280 39 R C 0.453 176.979 176.300 0.377 0.000 1.130 39 R CA 0.841 57.097 56.100 0.261 0.000 0.757 39 R CB -2.066 28.393 30.300 0.265 0.000 1.218 39 R HN 1.452 nan 8.270 nan 0.000 0.454 40 A N 1.318 124.346 122.820 0.348 0.000 2.531 40 A HA 0.200 4.522 4.320 0.004 0.000 0.236 40 A C 0.741 178.344 177.584 0.032 0.000 1.062 40 A CA 0.373 52.507 52.037 0.162 0.000 0.760 40 A CB 0.405 19.238 19.000 -0.279 0.000 0.995 40 A HN 0.294 nan 8.150 nan 0.000 0.501 41 K N 0.510 120.920 120.400 0.015 0.000 2.179 41 K HA 0.280 4.602 4.320 0.004 0.000 0.238 41 K C 1.067 177.522 176.600 -0.242 0.000 1.033 41 K CA -0.651 55.557 56.287 -0.133 0.000 0.926 41 K CB 0.601 33.021 32.500 -0.133 0.000 1.151 41 K HN 0.678 nan 8.250 nan 0.000 0.492 42 R N 0.485 120.762 120.500 -0.372 0.000 2.148 42 R HA -0.058 4.284 4.340 0.004 0.000 0.223 42 R C 0.705 176.613 176.300 -0.654 0.000 1.088 42 R CA 0.561 56.230 56.100 -0.719 0.000 0.985 42 R CB -0.152 29.334 30.300 -1.358 0.000 0.880 42 R HN 0.356 nan 8.270 nan 0.000 0.451 43 N N 1.926 120.525 118.700 -0.168 0.000 3.254 43 N HA -0.042 4.700 4.740 0.004 0.000 0.308 43 N C -1.366 174.190 175.510 0.077 0.000 1.281 43 N CA 0.089 53.252 53.050 0.189 0.000 1.212 43 N CB -0.296 38.427 38.487 0.393 0.000 1.478 43 N HN 0.068 nan 8.380 nan 0.000 0.548 44 N N 1.969 120.476 118.700 -0.321 0.000 2.572 44 N HA 0.204 4.946 4.740 0.004 0.000 0.287 44 N C -1.880 173.387 175.510 -0.405 0.000 1.136 44 N CA -0.232 52.785 53.050 -0.055 0.000 0.900 44 N CB 0.276 38.691 38.487 -0.119 0.000 1.484 44 N HN -0.056 nan 8.380 nan 0.000 0.526 45 F N 1.396 121.498 119.950 0.254 0.000 2.577 45 F HA 0.497 5.026 4.527 0.002 0.000 0.318 45 F C 1.645 177.583 175.800 0.229 0.000 1.065 45 F CA -0.796 57.316 58.000 0.188 0.000 0.929 45 F CB 2.021 41.131 39.000 0.184 0.000 1.237 45 F HN 0.239 nan 8.300 nan 0.000 0.468 46 K N 0.180 120.775 120.400 0.324 0.000 2.418 46 K HA 0.096 4.418 4.320 0.004 0.000 0.195 46 K C 0.013 176.778 176.600 0.275 0.000 1.035 46 K CA 0.572 57.014 56.287 0.258 0.000 1.003 46 K CB 0.175 32.763 32.500 0.147 0.000 0.793 46 K HN 0.620 nan 8.250 nan 0.000 0.494 47 S N -1.915 113.874 115.700 0.148 0.000 2.564 47 S HA 0.537 5.009 4.470 0.004 0.000 0.274 47 S C 0.492 174.718 174.600 -0.623 0.000 1.124 47 S CA -0.622 57.441 58.200 -0.228 0.000 0.869 47 S CB 1.933 65.064 63.200 -0.115 0.000 1.105 47 S HN -0.012 nan 8.310 nan 0.000 0.472 48 A N 0.960 123.092 122.820 -1.147 0.000 1.933 48 A HA -0.033 4.289 4.320 0.004 0.000 0.218 48 A C 1.933 179.278 177.584 -0.399 0.000 1.175 48 A CA 1.729 53.259 52.037 -0.844 0.000 0.628 48 A CB -1.007 17.614 19.000 -0.630 0.000 0.814 48 A HN 0.976 nan 8.150 nan 0.000 0.444 49 E N -0.167 119.852 120.200 -0.302 0.000 2.051 49 E HA -0.239 4.113 4.350 0.004 0.000 0.192 49 E C 1.305 177.783 176.600 -0.203 0.000 0.991 49 E CA 1.389 57.671 56.400 -0.196 0.000 0.799 49 E CB -0.121 29.500 29.700 -0.130 0.000 0.748 49 E HN 0.525 nan 8.360 nan 0.000 0.449 50 D N 0.144 120.437 120.400 -0.180 0.000 2.123 50 D HA -0.182 4.461 4.640 0.004 0.000 0.196 50 D C 2.013 178.009 176.300 -0.505 0.000 0.992 50 D CA 1.080 54.996 54.000 -0.140 0.000 0.833 50 D CB -0.759 40.099 40.800 0.097 0.000 0.954 50 D HN 0.248 nan 8.370 nan 0.000 0.455 51 c N 0.319 118.435 118.600 -0.806 0.000 2.432 51 c HA -0.075 4.497 4.570 0.004 0.000 0.277 51 c C 2.771 176.449 174.090 -0.687 0.000 1.249 51 c CA 0.431 55.919 56.329 -1.401 0.000 1.725 51 c CB -1.231 40.888 42.510 -0.651 0.000 2.028 51 c HN 0.295 nan 8.230 nan 0.000 0.477 52 L N 0.150 121.147 121.223 -0.376 0.000 2.141 52 L HA -0.076 4.266 4.340 0.004 0.000 0.209 52 L C 2.947 179.678 176.870 -0.231 0.000 1.094 52 L CA 1.443 56.141 54.840 -0.236 0.000 0.763 52 L CB -0.616 41.354 42.059 -0.149 0.000 0.908 52 L HN 0.344 nan 8.230 nan 0.000 0.437 53 R N -1.099 119.270 120.500 -0.219 0.000 2.189 53 R HA -0.055 4.287 4.340 0.004 0.000 0.218 53 R C 1.915 178.134 176.300 -0.134 0.000 1.074 53 R CA 1.366 57.378 56.100 -0.146 0.000 0.991 53 R CB -0.123 30.117 30.300 -0.099 0.000 0.883 53 R HN 0.309 nan 8.270 nan 0.000 0.457 54 T N -1.489 112.951 114.554 -0.189 0.000 3.034 54 T HA 0.032 4.384 4.350 0.004 0.000 0.248 54 T C 1.442 176.056 174.700 -0.145 0.000 1.040 54 T CA 0.435 62.498 62.100 -0.062 0.000 1.107 54 T CB 0.347 69.318 68.868 0.172 0.000 0.932 54 T HN 0.263 nan 8.240 nan 0.000 0.474 55 c N 1.524 119.937 118.600 -0.312 0.000 3.559 55 c HA 0.488 5.060 4.570 0.004 0.000 0.314 55 c C 1.653 175.208 174.090 -0.892 0.000 1.419 55 c CA -1.395 54.615 56.329 -0.531 0.000 1.775 55 c CB -0.717 41.530 42.510 -0.439 0.000 2.430 55 c HN 0.589 nan 8.230 nan 0.000 0.686 56 G N 0.288 108.756 108.800 -0.553 0.000 2.178 56 G HA2 0.358 4.320 3.960 0.004 0.000 0.244 56 G HA3 0.358 4.320 3.960 0.004 0.000 0.244 56 G C 1.150 175.851 174.900 -0.332 0.000 1.213 56 G CA 1.071 45.932 45.100 -0.398 0.000 0.912 56 G HN 1.222 nan 8.290 nan 0.000 0.474 57 G N 0.899 109.586 108.800 -0.188 0.000 2.176 57 G HA2 0.113 4.075 3.960 0.004 0.000 0.253 57 G HA3 0.113 4.075 3.960 0.004 0.000 0.253 57 G C 0.898 175.760 174.900 -0.063 0.000 0.979 57 G CA 0.851 45.914 45.100 -0.061 0.000 0.641 57 G HN 1.942 nan 8.290 nan 0.000 0.530 58 A N 0.000 122.689 122.820 -0.218 0.000 0.000 58 A HA 0.000 4.322 4.320 0.004 0.000 0.000 58 A CA 0.000 51.989 52.037 -0.080 0.000 0.000 58 A CB 0.000 18.886 19.000 -0.190 0.000 0.000 58 A HN 0.000 nan 8.150 nan 0.000 0.000