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 2r9p_1_F 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 0.000 176.164 176.300 -0.227 0.000 0.893 1 R CA 0.000 55.975 56.100 -0.208 0.000 0.921 1 R CB 0.000 30.216 30.300 -0.140 0.000 0.687 2 P HA -0.006 nan 4.420 nan 0.000 0.265 2 P C -0.181 176.869 177.300 -0.417 0.000 1.187 2 P CA 0.455 63.309 63.100 -0.410 0.000 0.766 2 P CB 0.437 31.680 31.700 -0.761 0.000 0.820 3 D N 1.108 121.385 120.400 -0.206 0.000 2.363 3 D HA -0.061 4.579 4.640 -0.000 0.000 0.220 3 D C 1.439 177.732 176.300 -0.013 0.000 0.994 3 D CA 0.827 54.775 54.000 -0.086 0.000 0.890 3 D CB -0.065 40.726 40.800 -0.015 0.000 0.906 3 D HN 0.462 nan 8.370 nan 0.000 0.530 4 F N 0.131 120.104 119.950 0.038 0.000 2.502 4 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 4 F C 1.888 177.744 175.800 0.094 0.000 1.111 4 F CA -0.311 57.715 58.000 0.044 0.000 1.445 4 F CB -1.185 37.830 39.000 0.025 0.000 1.081 4 F HN -0.106 nan 8.300 nan 0.000 0.558 5 c N 1.507 120.023 118.600 -0.140 0.000 2.456 5 c HA 0.096 4.666 4.570 -0.000 0.000 0.279 5 c C 2.549 176.774 174.090 0.224 0.000 1.427 5 c CA 0.335 56.716 56.329 0.088 0.000 1.778 5 c CB -1.502 40.922 42.510 -0.144 0.000 1.842 5 c HN 0.581 nan 8.230 nan 0.000 0.531 6 L N -0.299 121.004 121.223 0.133 0.000 2.529 6 L HA 0.144 4.483 4.340 -0.000 0.000 0.223 6 L C 0.919 177.866 176.870 0.128 0.000 1.113 6 L CA 0.563 55.481 54.840 0.132 0.000 0.861 6 L CB -0.526 41.578 42.059 0.075 0.000 1.012 6 L HN 0.269 nan 8.230 nan 0.000 0.461 7 E N 1.908 122.195 120.200 0.146 0.000 2.313 7 E HA 0.260 4.610 4.350 -0.000 0.000 0.276 7 E C -2.080 174.575 176.600 0.092 0.000 1.031 7 E CA -1.780 54.684 56.400 0.106 0.000 0.857 7 E CB 1.204 30.963 29.700 0.099 0.000 1.040 7 E HN -0.031 nan 8.360 nan 0.000 0.408 8 P HA 0.102 nan 4.420 nan 0.000 0.271 8 P C -2.471 174.690 177.300 -0.231 0.000 1.233 8 P CA -1.022 62.038 63.100 -0.067 0.000 0.789 8 P CB -0.515 31.145 31.700 -0.066 0.000 0.951 9 P HA 0.059 nan 4.420 nan 0.000 0.268 9 P C -1.250 175.719 177.300 -0.551 0.000 1.205 9 P CA 0.284 62.719 63.100 -1.109 0.000 0.771 9 P CB 0.120 30.548 31.700 -2.120 0.000 0.858 10 Y N 1.627 121.634 120.300 -0.488 0.000 2.402 10 Y HA 0.206 4.756 4.550 -0.000 0.000 0.332 10 Y C 1.240 177.299 175.900 0.264 0.000 0.960 10 Y CA -0.133 57.923 58.100 -0.073 0.000 1.228 10 Y CB 1.037 39.486 38.460 -0.018 0.000 1.120 10 Y HN 0.275 nan 8.280 nan 0.000 0.491 11 T N 3.825 118.319 114.554 -0.100 0.000 2.812 11 T HA 0.211 4.560 4.350 -0.000 0.000 0.264 11 T C 0.769 175.286 174.700 -0.305 0.000 1.042 11 T CA 1.399 63.511 62.100 0.020 0.000 1.140 11 T CB -0.626 68.219 68.868 -0.039 0.000 0.870 11 T HN 1.111 nan 8.240 nan 0.000 0.445 12 G N 1.256 109.515 108.800 -0.902 0.000 2.757 12 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.638 12 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.638 12 G C -2.152 172.541 174.900 -0.345 0.000 1.344 12 G CA -0.338 44.291 45.100 -0.786 0.000 0.855 12 G HN 0.180 nan 8.290 nan 0.000 0.537 13 P HA 0.202 nan 4.420 nan 0.000 0.230 13 P C 0.995 178.227 177.300 -0.112 0.000 1.168 13 P CA 0.719 63.757 63.100 -0.103 0.000 0.793 13 P CB 0.117 31.798 31.700 -0.032 0.000 0.851 14 c N 0.866 119.377 118.600 -0.148 0.000 2.604 14 c HA 0.239 4.809 4.570 -0.000 0.000 0.396 14 c C 1.612 175.599 174.090 -0.171 0.000 1.282 14 c CA -0.185 56.053 56.329 -0.151 0.000 2.292 14 c CB 0.083 42.488 42.510 -0.175 0.000 2.633 14 c HN 0.191 nan 8.230 nan 0.000 0.620 15 K N 0.824 121.145 120.400 -0.133 0.000 2.514 15 K HA 0.285 4.605 4.320 -0.000 0.000 0.207 15 K C 0.581 177.112 176.600 -0.115 0.000 1.035 15 K CA -0.114 56.103 56.287 -0.116 0.000 1.113 15 K CB 0.385 32.835 32.500 -0.084 0.000 0.846 15 K HN 0.788 nan 8.250 nan 0.000 0.491 16 A N 1.458 124.192 122.820 -0.144 0.000 2.310 16 A HA 0.239 4.558 4.320 -0.000 0.000 0.260 16 A C -0.092 177.412 177.584 -0.133 0.000 1.112 16 A CA -0.176 51.785 52.037 -0.125 0.000 0.804 16 A CB 0.357 19.277 19.000 -0.133 0.000 1.081 16 A HN 0.296 nan 8.150 nan 0.000 0.499 17 R N 0.522 120.961 120.500 -0.102 0.000 2.312 17 R HA 0.533 4.872 4.340 -0.000 0.000 0.310 17 R C -1.847 174.400 176.300 -0.088 0.000 1.064 17 R CA -0.130 55.913 56.100 -0.095 0.000 0.983 17 R CB 0.088 30.347 30.300 -0.069 0.000 1.139 17 R HN 0.643 nan 8.270 nan 0.000 0.536 18 I N 5.421 125.929 120.570 -0.104 0.000 2.418 18 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 18 I C 0.021 176.071 176.117 -0.112 0.000 1.008 18 I CA -0.922 60.337 61.300 -0.068 0.000 1.104 18 I CB 1.922 39.917 38.000 -0.009 0.000 1.264 18 I HN 0.336 nan 8.210 nan 0.000 0.438 19 I N 6.419 126.924 120.570 -0.109 0.000 2.416 19 I HA 0.388 4.557 4.170 -0.000 0.000 0.288 19 I C 0.309 176.308 176.117 -0.196 0.000 1.051 19 I CA -0.134 61.054 61.300 -0.186 0.000 1.375 19 I CB 0.198 38.108 38.000 -0.151 0.000 1.407 19 I HN 0.527 nan 8.210 nan 0.000 0.516 20 R N 5.077 125.362 120.500 -0.358 0.000 2.836 20 R HA 0.533 4.873 4.340 -0.000 0.000 0.269 20 R C -1.331 174.947 176.300 -0.036 0.000 1.010 20 R CA -0.957 55.024 56.100 -0.199 0.000 0.930 20 R CB 1.850 31.929 30.300 -0.368 0.000 1.218 20 R HN 0.312 nan 8.270 nan 0.000 0.473 21 Y N 0.750 121.254 120.300 0.340 0.000 2.446 21 Y HA 0.570 5.120 4.550 -0.000 0.000 0.338 21 Y C 0.240 176.607 175.900 0.778 0.000 1.055 21 Y CA -0.789 57.608 58.100 0.495 0.000 1.101 21 Y CB 1.356 39.994 38.460 0.296 0.000 1.221 21 Y HN 0.516 nan 8.280 nan 0.000 0.460 22 F N -0.318 119.996 119.950 0.607 0.000 2.599 22 F HA 0.555 5.081 4.527 -0.000 0.000 0.311 22 F C -1.799 174.212 175.800 0.352 0.000 1.076 22 F CA -1.866 56.421 58.000 0.478 0.000 0.937 22 F CB 1.161 40.251 39.000 0.151 0.000 1.282 22 F HN 0.436 nan 8.300 nan 0.000 0.460 23 Y N 3.270 123.660 120.300 0.150 0.000 2.486 23 Y HA 0.301 4.851 4.550 -0.000 0.000 0.348 23 Y C -0.157 175.689 175.900 -0.091 0.000 1.000 23 Y CA -0.275 57.790 58.100 -0.059 0.000 1.253 23 Y CB 0.284 38.763 38.460 0.032 0.000 1.140 23 Y HN 0.749 nan 8.280 nan 0.000 0.526 24 N N 5.066 123.266 118.700 -0.834 0.000 2.469 24 N HA 0.204 4.943 4.740 -0.000 0.000 0.239 24 N C 0.317 175.416 175.510 -0.684 0.000 1.053 24 N CA 0.387 53.118 53.050 -0.530 0.000 0.937 24 N CB 1.258 39.493 38.487 -0.420 0.000 1.163 24 N HN 0.852 nan 8.380 nan 0.000 0.509 25 A N 4.361 126.958 122.820 -0.370 0.000 1.929 25 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 25 A C 2.045 179.564 177.584 -0.108 0.000 1.176 25 A CA 1.038 52.965 52.037 -0.184 0.000 0.628 25 A CB -0.270 18.819 19.000 0.148 0.000 0.816 25 A HN 0.705 nan 8.150 nan 0.000 0.444 26 K N -0.349 120.004 120.400 -0.078 0.000 2.057 26 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 26 K C 1.888 178.442 176.600 -0.077 0.000 1.049 26 K CA 1.199 57.458 56.287 -0.046 0.000 0.931 26 K CB -0.219 32.270 32.500 -0.017 0.000 0.714 26 K HN 0.406 nan 8.250 nan 0.000 0.440 27 A N -0.338 122.399 122.820 -0.137 0.000 2.169 27 A HA 0.175 4.495 4.320 -0.000 0.000 0.212 27 A C 1.379 178.866 177.584 -0.161 0.000 1.153 27 A CA 0.895 52.850 52.037 -0.136 0.000 0.756 27 A CB -0.261 18.649 19.000 -0.150 0.000 0.813 27 A HN 0.504 nan 8.150 nan 0.000 0.471 28 G N -2.101 106.564 108.800 -0.226 0.000 2.155 28 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.257 28 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.257 28 G C -0.168 174.648 174.900 -0.139 0.000 0.983 28 G CA 0.827 45.850 45.100 -0.129 0.000 0.676 28 G HN 0.485 nan 8.290 nan 0.000 0.528 29 L N -1.044 119.963 121.223 -0.360 0.000 2.409 29 L HA 0.638 4.977 4.340 -0.000 0.000 0.255 29 L C 0.458 177.117 176.870 -0.351 0.000 1.027 29 L CA -1.251 53.460 54.840 -0.216 0.000 0.834 29 L CB 1.360 43.342 42.059 -0.129 0.000 1.426 29 L HN 0.142 nan 8.230 nan 0.000 0.411 30 c N 1.342 119.860 118.600 -0.135 0.000 2.632 30 c HA 0.523 5.093 4.570 -0.000 0.000 0.415 30 c C 0.307 174.334 174.090 -0.104 0.000 1.332 30 c CA -0.371 55.891 56.329 -0.112 0.000 1.874 30 c CB -0.298 42.232 42.510 0.033 0.000 2.596 30 c HN 0.628 nan 8.230 nan 0.000 0.590 31 Q N 1.121 120.757 119.800 -0.273 0.000 2.433 31 Q HA 0.545 4.885 4.340 -0.000 0.000 0.279 31 Q C -0.241 175.834 176.000 0.125 0.000 1.105 31 Q CA -0.504 55.222 55.803 -0.129 0.000 0.815 31 Q CB 2.172 30.763 28.738 -0.245 0.000 1.403 31 Q HN 0.791 nan 8.270 nan 0.000 0.435 32 T N -1.295 113.346 114.554 0.145 0.000 2.918 32 T HA 0.745 5.095 4.350 -0.000 0.000 0.283 32 T C -0.404 174.554 174.700 0.431 0.000 1.001 32 T CA -0.527 61.634 62.100 0.102 0.000 1.041 32 T CB 0.460 69.173 68.868 -0.258 0.000 1.028 32 T HN 0.520 nan 8.240 nan 0.000 0.511 33 F N -1.080 118.947 119.950 0.128 0.000 2.715 33 F HA 0.763 5.290 4.527 -0.000 0.000 0.318 33 F C -1.661 174.151 175.800 0.020 0.000 1.141 33 F CA -1.725 56.303 58.000 0.048 0.000 0.950 33 F CB 0.976 39.922 39.000 -0.091 0.000 1.374 33 F HN 0.420 nan 8.300 nan 0.000 0.477 34 V N 2.532 122.406 119.914 -0.067 0.000 2.364 34 V HA 0.189 4.309 4.120 -0.000 0.000 0.272 34 V C -1.119 174.879 176.094 -0.159 0.000 1.036 34 V CA -0.461 61.739 62.300 -0.166 0.000 0.880 34 V CB 0.640 32.432 31.823 -0.051 0.000 0.991 34 V HN 0.691 nan 8.190 nan 0.000 0.460 35 Y N 3.688 123.707 120.300 -0.468 0.000 2.330 35 Y HA 0.581 5.131 4.550 -0.000 0.000 0.336 35 Y C 1.216 177.029 175.900 -0.144 0.000 1.036 35 Y CA -0.670 57.273 58.100 -0.263 0.000 1.125 35 Y CB 1.846 40.098 38.460 -0.346 0.000 1.194 35 Y HN 0.624 nan 8.280 nan 0.000 0.469 36 G N 2.402 110.863 108.800 -0.566 0.000 2.534 36 G HA2 0.232 4.191 3.960 -0.000 0.000 0.217 36 G HA3 0.232 4.191 3.960 -0.000 0.000 0.217 36 G C 1.052 175.577 174.900 -0.625 0.000 1.128 36 G CA 0.478 45.285 45.100 -0.489 0.000 0.784 36 G HN 1.641 nan 8.290 nan 0.000 0.542 37 G N -1.965 106.081 108.800 -1.256 0.000 2.192 37 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.193 37 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.193 37 G C 0.311 174.992 174.900 -0.366 0.000 0.999 37 G CA 0.339 44.998 45.100 -0.735 0.000 0.659 37 G HN 1.515 nan 8.290 nan 0.000 0.503 38 c N -2.049 116.333 118.600 -0.363 0.000 2.994 38 c HA 0.874 5.444 4.570 -0.000 0.000 0.305 38 c C 0.862 175.111 174.090 0.265 0.000 1.251 38 c CA -0.170 56.187 56.329 0.047 0.000 1.478 38 c CB 1.649 44.158 42.510 -0.002 0.000 1.922 38 c HN 1.060 nan 8.230 nan 0.000 0.472 39 R N -0.143 120.538 120.500 0.301 0.000 3.774 39 R HA -0.131 4.209 4.340 -0.000 0.000 0.320 39 R C 0.516 177.076 176.300 0.434 0.000 1.175 39 R CA 0.881 57.175 56.100 0.322 0.000 0.849 39 R CB -2.101 28.415 30.300 0.360 0.000 1.365 39 R HN 1.598 nan 8.270 nan 0.000 0.502 40 A N 1.731 124.782 122.820 0.385 0.000 2.598 40 A HA 0.041 4.361 4.320 -0.000 0.000 0.239 40 A C 0.810 178.405 177.584 0.018 0.000 1.032 40 A CA 0.774 52.874 52.037 0.105 0.000 0.760 40 A CB 0.282 19.109 19.000 -0.288 0.000 0.946 40 A HN 0.266 nan 8.150 nan 0.000 0.512 41 K N 1.225 121.621 120.400 -0.007 0.000 2.179 41 K HA 0.259 4.578 4.320 -0.000 0.000 0.238 41 K C 1.154 177.595 176.600 -0.265 0.000 1.033 41 K CA -0.643 55.538 56.287 -0.177 0.000 0.926 41 K CB 0.592 32.960 32.500 -0.220 0.000 1.151 41 K HN 0.691 nan 8.250 nan 0.000 0.492 42 R N 0.512 120.763 120.500 -0.415 0.000 2.115 42 R HA -0.078 4.262 4.340 -0.000 0.000 0.226 42 R C 0.762 176.668 176.300 -0.658 0.000 1.100 42 R CA 0.688 56.339 56.100 -0.748 0.000 0.980 42 R CB -0.233 29.235 30.300 -1.387 0.000 0.875 42 R HN 0.378 nan 8.270 nan 0.000 0.445 43 N N 2.014 120.598 118.700 -0.194 0.000 3.103 43 N HA -0.050 4.690 4.740 -0.000 0.000 0.305 43 N C -1.340 174.231 175.510 0.102 0.000 1.232 43 N CA 0.179 53.348 53.050 0.197 0.000 1.190 43 N CB -0.349 38.398 38.487 0.433 0.000 1.461 43 N HN 0.098 nan 8.380 nan 0.000 0.538 44 N N 2.068 120.595 118.700 -0.288 0.000 2.616 44 N HA 0.165 4.905 4.740 -0.000 0.000 0.281 44 N C -1.963 173.283 175.510 -0.439 0.000 1.145 44 N CA -0.272 52.752 53.050 -0.044 0.000 0.919 44 N CB 0.066 38.508 38.487 -0.075 0.000 1.509 44 N HN -0.060 nan 8.380 nan 0.000 0.537 45 F N 1.580 121.678 119.950 0.246 0.000 2.563 45 F HA 0.483 5.010 4.527 -0.000 0.000 0.316 45 F C 1.570 177.492 175.800 0.202 0.000 1.076 45 F CA -0.782 57.324 58.000 0.177 0.000 0.921 45 F CB 2.219 41.321 39.000 0.170 0.000 1.209 45 F HN 0.262 nan 8.300 nan 0.000 0.462 46 K N 0.318 120.894 120.400 0.293 0.000 2.459 46 K HA 0.104 4.424 4.320 -0.000 0.000 0.193 46 K C -0.082 176.650 176.600 0.221 0.000 1.030 46 K CA 0.403 56.836 56.287 0.242 0.000 1.026 46 K CB 0.206 32.789 32.500 0.138 0.000 0.809 46 K HN 0.616 nan 8.250 nan 0.000 0.504 47 S N -1.920 113.837 115.700 0.094 0.000 2.564 47 S HA 0.558 5.028 4.470 -0.000 0.000 0.274 47 S C 0.559 174.867 174.600 -0.487 0.000 1.124 47 S CA -0.685 57.371 58.200 -0.240 0.000 0.869 47 S CB 1.912 65.043 63.200 -0.115 0.000 1.105 47 S HN -0.021 nan 8.310 nan 0.000 0.472 48 A N 1.316 123.604 122.820 -0.886 0.000 1.933 48 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 48 A C 1.780 179.175 177.584 -0.314 0.000 1.175 48 A CA 1.904 53.568 52.037 -0.621 0.000 0.628 48 A CB -1.132 17.552 19.000 -0.528 0.000 0.814 48 A HN 0.895 nan 8.150 nan 0.000 0.444 49 E N 0.677 120.731 120.200 -0.242 0.000 2.021 49 E HA -0.199 4.151 4.350 -0.000 0.000 0.200 49 E C 1.642 178.135 176.600 -0.178 0.000 1.015 49 E CA 1.581 57.884 56.400 -0.162 0.000 0.824 49 E CB -0.525 29.109 29.700 -0.110 0.000 0.762 49 E HN 0.562 nan 8.360 nan 0.000 0.454 50 D N -0.241 120.065 120.400 -0.156 0.000 2.126 50 D HA -0.208 4.432 4.640 -0.000 0.000 0.190 50 D C 2.014 178.025 176.300 -0.481 0.000 1.001 50 D CA 1.348 55.264 54.000 -0.140 0.000 0.841 50 D CB -0.664 40.179 40.800 0.072 0.000 0.949 50 D HN 0.266 nan 8.370 nan 0.000 0.446 51 c N 0.208 118.345 118.600 -0.771 0.000 2.401 51 c HA -0.192 4.378 4.570 -0.000 0.000 0.276 51 c C 2.509 176.190 174.090 -0.682 0.000 1.233 51 c CA 0.852 56.375 56.329 -1.343 0.000 1.753 51 c CB -0.885 41.278 42.510 -0.577 0.000 2.029 51 c HN 0.290 nan 8.230 nan 0.000 0.478 52 M N -0.087 119.295 119.600 -0.363 0.000 2.236 52 M HA 0.014 4.493 4.480 -0.000 0.000 0.266 52 M C 2.244 178.409 176.300 -0.225 0.000 1.070 52 M CA 1.315 56.478 55.300 -0.228 0.000 1.137 52 M CB -1.536 30.989 32.600 -0.126 0.000 1.378 52 M HN 0.485 nan 8.290 nan 0.000 0.426 53 R N -0.083 120.300 120.500 -0.195 0.000 2.139 53 R HA -0.133 4.207 4.340 -0.000 0.000 0.243 53 R C 1.721 177.943 176.300 -0.130 0.000 1.145 53 R CA 2.034 58.053 56.100 -0.135 0.000 0.976 53 R CB -0.051 30.196 30.300 -0.088 0.000 0.866 53 R HN 0.305 nan 8.270 nan 0.000 0.449 54 T N -1.590 112.864 114.554 -0.166 0.000 2.976 54 T HA 0.001 4.350 4.350 -0.000 0.000 0.257 54 T C 1.538 176.138 174.700 -0.166 0.000 1.051 54 T CA 0.987 63.051 62.100 -0.060 0.000 1.141 54 T CB 0.157 69.128 68.868 0.170 0.000 0.881 54 T HN 0.347 nan 8.240 nan 0.000 0.461 55 c N 0.703 119.103 118.600 -0.333 0.000 3.270 55 c HA 0.467 5.037 4.570 -0.000 0.000 0.369 55 c C 1.749 175.276 174.090 -0.937 0.000 1.326 55 c CA -1.157 54.825 56.329 -0.578 0.000 1.846 55 c CB -0.701 41.505 42.510 -0.508 0.000 2.534 55 c HN 0.601 nan 8.230 nan 0.000 0.649 56 G N 0.904 109.324 108.800 -0.634 0.000 2.093 56 G HA2 0.338 4.298 3.960 -0.000 0.000 0.257 56 G HA3 0.338 4.298 3.960 -0.000 0.000 0.257 56 G C 0.897 175.614 174.900 -0.304 0.000 1.004 56 G CA 1.035 45.895 45.100 -0.401 0.000 0.949 56 G HN 1.308 nan 8.290 nan 0.000 0.400 57 G N 1.142 109.835 108.800 -0.178 0.000 2.342 57 G HA2 0.246 4.205 3.960 -0.000 0.000 0.267 57 G HA3 0.246 4.205 3.960 -0.000 0.000 0.267 57 G C 0.578 175.360 174.900 -0.198 0.000 0.922 57 G CA 0.416 45.465 45.100 -0.084 0.000 1.342 57 G HN 1.845 nan 8.290 nan 0.000 0.430 58 A N 0.000 122.670 122.820 -0.249 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 51.915 52.037 -0.204 0.000 0.836 58 A CB 0.000 18.831 19.000 -0.282 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486