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 2tpi_1_I DATA FIRST_RESID 2 DATA SEQUENCE PDFcLEPPYT GPcKARIIRY FYNAKAGLcQ TFVYGGcRAK RNNFKSAEDc DATA SEQUENCE MRTcGGA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.103 177.300 -0.329 0.000 1.155 2 P CA 0.000 62.909 63.100 -0.319 0.000 0.800 2 P CB 0.000 31.344 31.700 -0.593 0.000 0.726 3 D N 0.786 121.077 120.400 -0.181 0.000 2.183 3 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 3 D C 1.210 177.510 176.300 -0.000 0.000 0.962 3 D CA 0.700 54.670 54.000 -0.050 0.000 0.849 3 D CB 0.283 41.099 40.800 0.026 0.000 0.978 3 D HN 0.392 nan 8.370 nan 0.000 0.488 4 F N 0.913 120.890 119.950 0.046 0.000 2.333 4 F HA -0.028 4.498 4.527 -0.000 0.000 0.300 4 F C 2.087 177.952 175.800 0.108 0.000 1.083 4 F CA 0.187 58.219 58.000 0.053 0.000 1.395 4 F CB -1.232 37.788 39.000 0.033 0.000 1.056 4 F HN -0.039 nan 8.300 nan 0.000 0.529 5 c N 1.126 119.541 118.600 -0.308 0.000 2.500 5 c HA 0.126 4.695 4.570 -0.000 0.000 0.273 5 c C 2.524 176.733 174.090 0.199 0.000 1.428 5 c CA 0.274 56.584 56.329 -0.033 0.000 1.766 5 c CB -1.613 40.751 42.510 -0.244 0.000 1.817 5 c HN 0.599 nan 8.230 nan 0.000 0.543 6 L N 0.955 122.249 121.223 0.118 0.000 2.567 6 L HA 0.082 4.422 4.340 -0.000 0.000 0.225 6 L C 1.260 178.201 176.870 0.119 0.000 1.119 6 L CA 0.324 55.244 54.840 0.133 0.000 0.871 6 L CB -0.415 41.690 42.059 0.076 0.000 1.036 6 L HN 0.518 nan 8.230 nan 0.000 0.459 7 E N 1.556 121.832 120.200 0.127 0.000 2.343 7 E HA 0.260 4.610 4.350 -0.000 0.000 0.269 7 E C -2.398 174.228 176.600 0.045 0.000 1.047 7 E CA -2.212 54.235 56.400 0.079 0.000 0.874 7 E CB 0.314 30.060 29.700 0.075 0.000 1.033 7 E HN -0.105 nan 8.360 nan 0.000 0.409 8 P HA 0.127 nan 4.420 nan 0.000 0.269 8 P C -2.415 174.723 177.300 -0.270 0.000 1.209 8 P CA -1.253 61.768 63.100 -0.132 0.000 0.776 8 P CB -0.463 31.176 31.700 -0.101 0.000 0.876 9 P HA 0.045 nan 4.420 nan 0.000 0.268 9 P C -1.106 175.930 177.300 -0.439 0.000 1.204 9 P CA 0.386 62.895 63.100 -0.984 0.000 0.768 9 P CB 0.085 30.676 31.700 -1.848 0.000 0.842 10 Y N 1.949 122.020 120.300 -0.381 0.000 2.402 10 Y HA 0.183 4.733 4.550 -0.000 0.000 0.332 10 Y C 1.270 177.309 175.900 0.233 0.000 0.960 10 Y CA -0.217 57.852 58.100 -0.050 0.000 1.228 10 Y CB 1.102 39.558 38.460 -0.006 0.000 1.120 10 Y HN 0.279 nan 8.280 nan 0.000 0.491 11 T N 3.934 118.420 114.554 -0.113 0.000 2.857 11 T HA 0.153 4.503 4.350 -0.000 0.000 0.266 11 T C 0.886 175.368 174.700 -0.364 0.000 1.048 11 T CA 1.270 63.344 62.100 -0.042 0.000 1.139 11 T CB -0.624 68.206 68.868 -0.064 0.000 0.874 11 T HN 1.102 nan 8.240 nan 0.000 0.455 12 G N 1.452 109.665 108.800 -0.977 0.000 2.855 12 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.352 12 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.352 12 G C -2.021 172.688 174.900 -0.317 0.000 1.415 12 G CA -0.321 44.306 45.100 -0.787 0.000 0.871 12 G HN 0.207 nan 8.290 nan 0.000 0.543 13 P HA 0.162 nan 4.420 nan 0.000 0.221 13 P C 1.175 178.413 177.300 -0.104 0.000 1.155 13 P CA 0.951 63.995 63.100 -0.093 0.000 0.812 13 P CB 0.049 31.732 31.700 -0.028 0.000 0.801 14 c N 1.075 119.596 118.600 -0.131 0.000 2.657 14 c HA 0.164 4.734 4.570 -0.000 0.000 0.404 14 c C 1.436 175.428 174.090 -0.163 0.000 1.291 14 c CA -0.143 56.102 56.329 -0.139 0.000 2.218 14 c CB -0.318 42.098 42.510 -0.156 0.000 2.687 14 c HN 0.207 nan 8.230 nan 0.000 0.634 15 K N 1.112 121.434 120.400 -0.131 0.000 2.814 15 K HA 0.377 4.697 4.320 -0.000 0.000 0.213 15 K C 0.231 176.760 176.600 -0.118 0.000 1.113 15 K CA -0.039 56.179 56.287 -0.115 0.000 1.145 15 K CB 0.339 32.791 32.500 -0.080 0.000 0.948 15 K HN 0.746 nan 8.250 nan 0.000 0.464 16 A N 1.145 123.869 122.820 -0.159 0.000 2.257 16 A HA 0.423 4.743 4.320 -0.000 0.000 0.289 16 A C 0.009 177.508 177.584 -0.141 0.000 1.095 16 A CA -0.524 51.429 52.037 -0.141 0.000 0.836 16 A CB 0.604 19.509 19.000 -0.159 0.000 1.111 16 A HN 0.248 nan 8.150 nan 0.000 0.497 17 R N 1.442 121.879 120.500 -0.105 0.000 2.860 17 R HA 0.380 4.719 4.340 -0.000 0.000 0.282 17 R C -1.574 174.675 176.300 -0.085 0.000 1.408 17 R CA -0.095 55.948 56.100 -0.094 0.000 1.636 17 R CB -0.493 29.767 30.300 -0.067 0.000 1.187 17 R HN 0.674 nan 8.270 nan 0.000 0.611 18 I N 4.446 124.956 120.570 -0.100 0.000 2.312 18 I HA 0.267 4.436 4.170 -0.000 0.000 0.290 18 I C 0.547 176.603 176.117 -0.102 0.000 1.008 18 I CA -0.706 60.559 61.300 -0.058 0.000 1.226 18 I CB 1.383 39.385 38.000 0.003 0.000 1.371 18 I HN 0.089 nan 8.210 nan 0.000 0.468 19 I N 6.867 127.377 120.570 -0.100 0.000 2.452 19 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 19 I C 0.528 176.534 176.117 -0.183 0.000 1.079 19 I CA 0.051 61.246 61.300 -0.175 0.000 1.387 19 I CB -0.093 37.830 38.000 -0.128 0.000 1.404 19 I HN 0.580 nan 8.210 nan 0.000 0.522 20 R N 5.034 125.323 120.500 -0.352 0.000 3.018 20 R HA 0.571 4.911 4.340 -0.000 0.000 0.243 20 R C -1.269 174.964 176.300 -0.112 0.000 1.315 20 R CA -0.941 55.055 56.100 -0.174 0.000 1.039 20 R CB 1.307 31.459 30.300 -0.245 0.000 1.315 20 R HN 0.299 nan 8.270 nan 0.000 0.492 21 Y N 0.125 120.631 120.300 0.344 0.000 2.468 21 Y HA 0.510 5.060 4.550 -0.000 0.000 0.342 21 Y C 0.001 176.358 175.900 0.763 0.000 1.021 21 Y CA -0.793 57.598 58.100 0.486 0.000 1.079 21 Y CB 1.501 40.150 38.460 0.315 0.000 1.226 21 Y HN 0.487 nan 8.280 nan 0.000 0.460 22 F N -0.199 120.114 119.950 0.604 0.000 2.613 22 F HA 0.573 5.100 4.527 -0.000 0.000 0.314 22 F C -1.823 174.208 175.800 0.385 0.000 1.075 22 F CA -1.921 56.348 58.000 0.448 0.000 0.945 22 F CB 1.139 40.160 39.000 0.035 0.000 1.310 22 F HN 0.453 nan 8.300 nan 0.000 0.467 23 Y N 2.790 123.210 120.300 0.199 0.000 2.359 23 Y HA 0.314 4.864 4.550 -0.000 0.000 0.334 23 Y C -0.222 175.637 175.900 -0.068 0.000 1.058 23 Y CA -0.303 57.787 58.100 -0.017 0.000 1.244 23 Y CB 0.515 39.014 38.460 0.065 0.000 1.187 23 Y HN 0.762 nan 8.280 nan 0.000 0.510 24 N N 5.123 123.307 118.700 -0.860 0.000 2.589 24 N HA 0.204 4.944 4.740 -0.000 0.000 0.232 24 N C 0.436 175.495 175.510 -0.752 0.000 1.015 24 N CA 0.369 53.088 53.050 -0.551 0.000 0.931 24 N CB 1.112 39.341 38.487 -0.430 0.000 1.150 24 N HN 0.890 nan 8.380 nan 0.000 0.512 25 A N 3.970 126.488 122.820 -0.505 0.000 1.986 25 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 25 A C 2.058 179.548 177.584 -0.157 0.000 1.171 25 A CA 1.473 53.351 52.037 -0.264 0.000 0.640 25 A CB -0.269 18.746 19.000 0.025 0.000 0.811 25 A HN 0.695 nan 8.150 nan 0.000 0.451 26 K N -0.842 119.484 120.400 -0.124 0.000 2.103 26 K HA 0.077 4.397 4.320 -0.000 0.000 0.204 26 K C 1.816 178.373 176.600 -0.072 0.000 1.052 26 K CA 0.995 57.245 56.287 -0.061 0.000 0.945 26 K CB -0.187 32.296 32.500 -0.028 0.000 0.722 26 K HN 0.397 nan 8.250 nan 0.000 0.443 27 A N -0.214 122.534 122.820 -0.121 0.000 2.238 27 A HA 0.235 4.555 4.320 -0.000 0.000 0.210 27 A C 1.166 178.680 177.584 -0.117 0.000 1.179 27 A CA 0.633 52.606 52.037 -0.106 0.000 0.827 27 A CB -0.099 18.835 19.000 -0.109 0.000 0.856 27 A HN 0.437 nan 8.150 nan 0.000 0.488 28 G N -0.359 108.335 108.800 -0.178 0.000 2.221 28 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.265 28 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.265 28 G C 0.014 174.891 174.900 -0.039 0.000 1.041 28 G CA 0.816 45.877 45.100 -0.064 0.000 0.807 28 G HN 1.653 nan 8.290 nan 0.000 0.502 29 L N -3.844 117.244 121.223 -0.224 0.000 2.600 29 L HA 0.806 5.146 4.340 -0.000 0.000 0.257 29 L C -0.194 176.557 176.870 -0.199 0.000 1.048 29 L CA -1.465 53.318 54.840 -0.094 0.000 0.869 29 L CB 1.124 43.155 42.059 -0.047 0.000 1.482 29 L HN 0.052 nan 8.230 nan 0.000 0.408 30 c N 1.294 119.878 118.600 -0.026 0.000 2.415 30 c HA 0.536 5.106 4.570 -0.000 0.000 0.369 30 c C 0.232 174.308 174.090 -0.023 0.000 1.279 30 c CA -0.005 56.316 56.329 -0.013 0.000 1.886 30 c CB 0.251 42.830 42.510 0.114 0.000 2.468 30 c HN 0.699 nan 8.230 nan 0.000 0.553 31 Q N 0.848 120.490 119.800 -0.263 0.000 2.399 31 Q HA 0.532 4.872 4.340 -0.000 0.000 0.276 31 Q C -0.139 175.817 176.000 -0.072 0.000 1.098 31 Q CA -0.378 55.297 55.803 -0.215 0.000 0.827 31 Q CB 2.308 30.860 28.738 -0.310 0.000 1.386 31 Q HN 0.817 nan 8.270 nan 0.000 0.443 32 T N -0.861 113.664 114.554 -0.049 0.000 2.909 32 T HA 0.665 5.015 4.350 -0.000 0.000 0.289 32 T C -0.380 174.514 174.700 0.323 0.000 1.005 32 T CA -0.482 61.568 62.100 -0.084 0.000 1.084 32 T CB 0.296 69.000 68.868 -0.275 0.000 0.975 32 T HN 0.487 nan 8.240 nan 0.000 0.509 33 F N -0.560 119.454 119.950 0.106 0.000 2.685 33 F HA 0.741 5.268 4.527 -0.000 0.000 0.315 33 F C -1.626 174.202 175.800 0.046 0.000 1.126 33 F CA -1.746 56.312 58.000 0.097 0.000 0.950 33 F CB 0.975 40.013 39.000 0.062 0.000 1.360 33 F HN 0.415 nan 8.300 nan 0.000 0.469 34 V N 2.669 122.546 119.914 -0.062 0.000 2.406 34 V HA 0.187 4.307 4.120 -0.000 0.000 0.272 34 V C -1.116 174.869 176.094 -0.181 0.000 1.043 34 V CA -0.419 61.775 62.300 -0.178 0.000 0.915 34 V CB 0.613 32.406 31.823 -0.051 0.000 0.988 34 V HN 0.703 nan 8.190 nan 0.000 0.466 35 Y N 3.597 123.628 120.300 -0.447 0.000 2.331 35 Y HA 0.613 5.163 4.550 -0.000 0.000 0.338 35 Y C 1.122 176.935 175.900 -0.145 0.000 0.992 35 Y CA -0.973 56.969 58.100 -0.263 0.000 1.121 35 Y CB 1.874 40.130 38.460 -0.341 0.000 1.184 35 Y HN 0.616 nan 8.280 nan 0.000 0.469 36 G N 2.386 110.840 108.800 -0.577 0.000 2.744 36 G HA2 0.267 4.227 3.960 -0.000 0.000 0.211 36 G HA3 0.267 4.227 3.960 -0.000 0.000 0.211 36 G C 1.052 175.563 174.900 -0.649 0.000 1.143 36 G CA 0.370 45.174 45.100 -0.495 0.000 0.788 36 G HN 1.665 nan 8.290 nan 0.000 0.534 37 G N -1.839 106.184 108.800 -1.295 0.000 2.179 37 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.220 37 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.220 37 G C 0.313 174.953 174.900 -0.434 0.000 0.990 37 G CA 0.329 44.963 45.100 -0.776 0.000 0.646 37 G HN 1.651 nan 8.290 nan 0.000 0.517 38 c N -2.720 115.628 118.600 -0.419 0.000 3.285 38 c HA 0.821 5.391 4.570 -0.000 0.000 0.325 38 c C 0.829 175.036 174.090 0.195 0.000 1.304 38 c CA -0.033 56.306 56.329 0.016 0.000 1.319 38 c CB 1.317 43.816 42.510 -0.018 0.000 1.640 38 c HN 1.168 nan 8.230 nan 0.000 0.477 39 R N 0.003 120.642 120.500 0.231 0.000 3.770 39 R HA -0.123 4.217 4.340 -0.000 0.000 0.305 39 R C 0.635 177.152 176.300 0.363 0.000 1.184 39 R CA 0.841 57.092 56.100 0.252 0.000 0.823 39 R CB -2.034 28.420 30.300 0.256 0.000 1.285 39 R HN 1.714 nan 8.270 nan 0.000 0.499 40 A N 1.412 124.466 122.820 0.391 0.000 2.609 40 A HA 0.027 4.347 4.320 -0.000 0.000 0.232 40 A C 0.678 178.312 177.584 0.084 0.000 1.041 40 A CA 0.795 52.962 52.037 0.216 0.000 0.753 40 A CB 0.281 19.194 19.000 -0.145 0.000 0.966 40 A HN 0.300 nan 8.150 nan 0.000 0.510 41 K N 0.792 121.227 120.400 0.058 0.000 2.177 41 K HA 0.369 4.689 4.320 -0.000 0.000 0.238 41 K C 0.975 177.473 176.600 -0.171 0.000 1.015 41 K CA -0.748 55.491 56.287 -0.080 0.000 0.922 41 K CB 0.870 33.313 32.500 -0.095 0.000 1.127 41 K HN 0.642 nan 8.250 nan 0.000 0.469 42 R N 0.443 120.793 120.500 -0.250 0.000 2.148 42 R HA -0.058 4.282 4.340 -0.000 0.000 0.223 42 R C 0.863 176.979 176.300 -0.308 0.000 1.088 42 R CA 0.809 56.622 56.100 -0.479 0.000 0.985 42 R CB -0.150 29.511 30.300 -1.066 0.000 0.880 42 R HN 0.494 nan 8.270 nan 0.000 0.451 43 N N 1.324 120.041 118.700 0.027 0.000 3.254 43 N HA -0.022 4.718 4.740 -0.000 0.000 0.308 43 N C -1.143 174.372 175.510 0.009 0.000 1.281 43 N CA -0.022 53.140 53.050 0.188 0.000 1.212 43 N CB -0.153 38.531 38.487 0.327 0.000 1.478 43 N HN 0.173 nan 8.380 nan 0.000 0.548 44 N N 1.953 120.406 118.700 -0.412 0.000 2.655 44 N HA 0.172 4.912 4.740 -0.000 0.000 0.277 44 N C -1.771 173.437 175.510 -0.502 0.000 1.177 44 N CA -0.455 52.486 53.050 -0.182 0.000 0.882 44 N CB 0.661 39.052 38.487 -0.160 0.000 1.481 44 N HN -0.014 nan 8.380 nan 0.000 0.547 45 F N 1.387 121.493 119.950 0.260 0.000 2.579 45 F HA 0.473 5.000 4.527 -0.000 0.000 0.324 45 F C 1.340 177.268 175.800 0.213 0.000 1.058 45 F CA -0.780 57.338 58.000 0.196 0.000 0.944 45 F CB 1.970 41.091 39.000 0.202 0.000 1.245 45 F HN 0.239 nan 8.300 nan 0.000 0.477 46 K N 0.136 120.732 120.400 0.326 0.000 2.379 46 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 46 K C -0.054 176.683 176.600 0.228 0.000 1.031 46 K CA 0.400 56.831 56.287 0.240 0.000 1.037 46 K CB 0.345 32.931 32.500 0.143 0.000 0.824 46 K HN 0.624 nan 8.250 nan 0.000 0.516 47 S N -1.862 113.904 115.700 0.111 0.000 2.579 47 S HA 0.526 4.996 4.470 -0.000 0.000 0.272 47 S C 0.611 174.818 174.600 -0.655 0.000 1.141 47 S CA -0.540 57.512 58.200 -0.247 0.000 0.843 47 S CB 1.808 64.927 63.200 -0.135 0.000 1.122 47 S HN -0.020 nan 8.310 nan 0.000 0.468 48 A N 1.403 123.485 122.820 -1.230 0.000 1.908 48 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 48 A C 1.988 179.335 177.584 -0.395 0.000 1.181 48 A CA 1.782 53.297 52.037 -0.871 0.000 0.627 48 A CB -0.956 17.695 19.000 -0.582 0.000 0.818 48 A HN 0.890 nan 8.150 nan 0.000 0.445 49 E N 0.482 120.498 120.200 -0.307 0.000 2.077 49 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 49 E C 1.290 177.775 176.600 -0.191 0.000 0.989 49 E CA 1.324 57.608 56.400 -0.194 0.000 0.800 49 E CB -0.605 29.016 29.700 -0.132 0.000 0.746 49 E HN 0.576 nan 8.360 nan 0.000 0.452 50 D N 0.909 121.204 120.400 -0.175 0.000 2.117 50 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 50 D C 2.100 178.126 176.300 -0.456 0.000 0.987 50 D CA 1.032 54.940 54.000 -0.153 0.000 0.829 50 D CB -0.658 40.172 40.800 0.051 0.000 0.961 50 D HN 0.218 nan 8.370 nan 0.000 0.460 51 c N 0.254 118.494 118.600 -0.600 0.000 2.432 51 c HA -0.104 4.466 4.570 -0.000 0.000 0.277 51 c C 2.672 176.390 174.090 -0.620 0.000 1.249 51 c CA 0.732 56.425 56.329 -1.060 0.000 1.725 51 c CB -1.022 41.277 42.510 -0.352 0.000 2.028 51 c HN 0.222 nan 8.230 nan 0.000 0.477 52 M N 0.318 119.708 119.600 -0.350 0.000 2.175 52 M HA -0.016 4.464 4.480 -0.000 0.000 0.264 52 M C 2.363 178.516 176.300 -0.245 0.000 1.063 52 M CA 1.584 56.742 55.300 -0.236 0.000 1.119 52 M CB -0.575 31.932 32.600 -0.154 0.000 1.377 52 M HN 0.400 nan 8.290 nan 0.000 0.415 53 R N -1.287 119.071 120.500 -0.237 0.000 2.075 53 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 53 R C 2.187 178.381 176.300 -0.177 0.000 1.126 53 R CA 1.947 57.944 56.100 -0.171 0.000 0.963 53 R CB -0.358 29.869 30.300 -0.123 0.000 0.858 53 R HN 0.530 nan 8.270 nan 0.000 0.435 54 T N -2.789 111.619 114.554 -0.244 0.000 3.009 54 T HA -0.006 4.344 4.350 -0.000 0.000 0.258 54 T C 1.754 176.324 174.700 -0.216 0.000 1.063 54 T CA 0.908 62.921 62.100 -0.144 0.000 1.139 54 T CB -0.034 68.883 68.868 0.082 0.000 0.890 54 T HN 0.357 nan 8.240 nan 0.000 0.471 55 c N 0.818 119.194 118.600 -0.373 0.000 2.689 55 c HA 0.536 5.106 4.570 -0.000 0.000 0.336 55 c C 1.758 175.400 174.090 -0.747 0.000 1.304 55 c CA -0.503 55.512 56.329 -0.524 0.000 1.860 55 c CB -0.617 41.614 42.510 -0.464 0.000 2.405 55 c HN 0.683 nan 8.230 nan 0.000 0.557 56 G N 1.169 109.640 108.800 -0.548 0.000 2.272 56 G HA2 0.420 4.380 3.960 -0.000 0.000 0.274 56 G HA3 0.420 4.380 3.960 -0.000 0.000 0.274 56 G C 0.239 174.949 174.900 -0.316 0.000 1.136 56 G CA 0.528 45.373 45.100 -0.425 0.000 1.098 56 G HN 0.597 nan 8.290 nan 0.000 0.425 57 G N 0.665 109.275 108.800 -0.317 0.000 2.814 57 G HA2 0.828 4.788 3.960 -0.000 0.000 0.300 57 G HA3 0.828 4.788 3.960 -0.000 0.000 0.300 57 G C -0.255 174.611 174.900 -0.056 0.000 1.406 57 G CA 0.396 45.389 45.100 -0.179 0.000 1.041 57 G HN 1.399 nan 8.290 nan 0.000 0.532 58 A N 0.000 122.796 122.820 -0.039 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 nan 52.037 nan 0.000 0.836 58 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486