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_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 0.000 176.175 176.300 -0.208 0.000 0.893 1 R CA 0.000 55.989 56.100 -0.185 0.000 0.921 1 R CB 0.000 30.189 30.300 -0.186 0.000 0.687 2 P HA 0.069 nan 4.420 nan 0.000 0.268 2 P C -0.371 176.705 177.300 -0.374 0.000 1.208 2 P CA 0.365 63.232 63.100 -0.389 0.000 0.777 2 P CB 0.339 31.578 31.700 -0.768 0.000 0.875 3 D N 0.006 120.295 120.400 -0.186 0.000 2.277 3 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 3 D C 1.460 177.747 176.300 -0.021 0.000 0.962 3 D CA 0.804 54.761 54.000 -0.072 0.000 0.865 3 D CB -0.389 40.412 40.800 0.002 0.000 0.939 3 D HN 0.464 nan 8.370 nan 0.000 0.510 4 F N -0.532 119.442 119.950 0.040 0.000 2.502 4 F HA 0.037 4.563 4.527 -0.001 0.000 0.298 4 F C 1.754 177.613 175.800 0.098 0.000 1.111 4 F CA -0.202 57.825 58.000 0.045 0.000 1.445 4 F CB -1.189 37.824 39.000 0.022 0.000 1.081 4 F HN -0.109 nan 8.300 nan 0.000 0.558 5 c N 1.172 119.662 118.600 -0.183 0.000 2.500 5 c HA 0.151 4.721 4.570 -0.000 0.000 0.273 5 c C 2.324 176.539 174.090 0.209 0.000 1.428 5 c CA 0.328 56.678 56.329 0.034 0.000 1.766 5 c CB -1.606 40.769 42.510 -0.223 0.000 1.817 5 c HN 0.580 nan 8.230 nan 0.000 0.543 6 L N -0.010 121.290 121.223 0.128 0.000 2.640 6 L HA 0.167 4.507 4.340 -0.000 0.000 0.230 6 L C 0.454 177.398 176.870 0.124 0.000 1.123 6 L CA 0.270 55.190 54.840 0.134 0.000 0.900 6 L CB -0.291 41.814 42.059 0.077 0.000 1.146 6 L HN 0.224 nan 8.230 nan 0.000 0.484 7 E N 1.557 121.844 120.200 0.145 0.000 2.354 7 E HA 0.240 4.590 4.350 -0.000 0.000 0.269 7 E C -2.121 174.530 176.600 0.086 0.000 1.036 7 E CA -2.086 54.377 56.400 0.104 0.000 0.876 7 E CB 0.220 29.981 29.700 0.101 0.000 1.009 7 E HN -0.076 nan 8.360 nan 0.000 0.416 8 P HA 0.061 nan 4.420 nan 0.000 0.268 8 P C -2.355 174.827 177.300 -0.196 0.000 1.208 8 P CA -0.757 62.300 63.100 -0.071 0.000 0.777 8 P CB -0.416 31.250 31.700 -0.056 0.000 0.875 9 P HA 0.103 nan 4.420 nan 0.000 0.272 9 P C -1.341 175.699 177.300 -0.434 0.000 1.230 9 P CA 0.088 62.668 63.100 -0.868 0.000 0.788 9 P CB 0.327 30.831 31.700 -1.994 0.000 0.949 10 Y N 0.325 120.369 120.300 -0.427 0.000 2.363 10 Y HA 0.210 4.759 4.550 -0.000 0.000 0.325 10 Y C 1.213 177.217 175.900 0.173 0.000 0.984 10 Y CA -0.212 57.839 58.100 -0.081 0.000 1.248 10 Y CB 1.083 39.527 38.460 -0.025 0.000 1.116 10 Y HN 0.251 nan 8.280 nan 0.000 0.470 11 T N 3.748 118.204 114.554 -0.164 0.000 2.746 11 T HA 0.155 4.505 4.350 -0.000 0.000 0.267 11 T C 0.875 175.411 174.700 -0.274 0.000 1.039 11 T CA 1.505 63.591 62.100 -0.024 0.000 1.142 11 T CB -0.659 68.168 68.868 -0.069 0.000 0.866 11 T HN 1.124 nan 8.240 nan 0.000 0.444 12 G N 1.264 109.508 108.800 -0.927 0.000 2.796 12 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.571 12 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.571 12 G C -2.058 172.647 174.900 -0.325 0.000 1.370 12 G CA -0.310 44.340 45.100 -0.751 0.000 0.856 12 G HN 0.196 nan 8.290 nan 0.000 0.538 13 P HA 0.181 nan 4.420 nan 0.000 0.227 13 P C 1.113 178.354 177.300 -0.098 0.000 1.161 13 P CA 0.843 63.891 63.100 -0.086 0.000 0.788 13 P CB 0.090 31.780 31.700 -0.017 0.000 0.822 14 c N 0.716 119.239 118.600 -0.129 0.000 2.580 14 c HA 0.230 4.800 4.570 -0.000 0.000 0.371 14 c C 1.520 175.516 174.090 -0.156 0.000 1.308 14 c CA -0.086 56.161 56.329 -0.137 0.000 2.428 14 c CB -0.147 42.261 42.510 -0.170 0.000 2.529 14 c HN 0.180 nan 8.230 nan 0.000 0.657 15 K N 0.706 121.030 120.400 -0.126 0.000 2.726 15 K HA 0.357 4.677 4.320 -0.000 0.000 0.209 15 K C 0.234 176.769 176.600 -0.107 0.000 1.082 15 K CA -0.098 56.125 56.287 -0.106 0.000 1.081 15 K CB 0.478 32.933 32.500 -0.075 0.000 0.830 15 K HN 0.759 nan 8.250 nan 0.000 0.470 16 A N 1.146 123.882 122.820 -0.140 0.000 2.246 16 A HA 0.433 4.753 4.320 -0.000 0.000 0.291 16 A C -0.322 177.187 177.584 -0.125 0.000 1.103 16 A CA -0.447 51.516 52.037 -0.122 0.000 0.844 16 A CB 0.547 19.465 19.000 -0.136 0.000 1.136 16 A HN 0.310 nan 8.150 nan 0.000 0.500 17 R N 0.854 121.296 120.500 -0.096 0.000 2.415 17 R HA 0.485 4.825 4.340 -0.000 0.000 0.292 17 R C -1.747 174.507 176.300 -0.077 0.000 1.295 17 R CA -0.133 55.915 56.100 -0.086 0.000 1.137 17 R CB 0.164 30.427 30.300 -0.063 0.000 1.135 17 R HN 0.678 nan 8.270 nan 0.000 0.560 18 I N 5.894 126.412 120.570 -0.086 0.000 2.339 18 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 18 I C 0.280 176.340 176.117 -0.095 0.000 0.994 18 I CA -0.945 60.326 61.300 -0.049 0.000 1.191 18 I CB 1.861 39.874 38.000 0.021 0.000 1.343 18 I HN 0.409 nan 8.210 nan 0.000 0.458 19 I N 6.893 127.397 120.570 -0.109 0.000 2.471 19 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 19 I C 0.435 176.413 176.117 -0.232 0.000 1.079 19 I CA 0.047 61.229 61.300 -0.195 0.000 1.398 19 I CB -0.031 37.873 38.000 -0.160 0.000 1.403 19 I HN 0.478 nan 8.210 nan 0.000 0.530 20 R N 4.751 124.981 120.500 -0.450 0.000 2.888 20 R HA 0.546 4.886 4.340 -0.000 0.000 0.264 20 R C -1.392 174.781 176.300 -0.212 0.000 1.045 20 R CA -1.209 54.693 56.100 -0.330 0.000 0.962 20 R CB 1.729 31.777 30.300 -0.419 0.000 1.210 20 R HN 0.352 nan 8.270 nan 0.000 0.479 21 Y N 0.597 121.068 120.300 0.286 0.000 2.420 21 Y HA 0.508 5.058 4.550 -0.000 0.000 0.334 21 Y C 0.139 176.527 175.900 0.813 0.000 1.094 21 Y CA -0.610 57.771 58.100 0.468 0.000 1.126 21 Y CB 1.387 40.015 38.460 0.280 0.000 1.217 21 Y HN 0.495 nan 8.280 nan 0.000 0.462 22 F N 0.236 120.584 119.950 0.663 0.000 2.601 22 F HA 0.505 5.032 4.527 0.000 0.000 0.309 22 F C -1.866 174.167 175.800 0.390 0.000 1.089 22 F CA -1.868 56.453 58.000 0.534 0.000 0.940 22 F CB 0.944 40.066 39.000 0.203 0.000 1.273 22 F HN 0.438 nan 8.300 nan 0.000 0.450 23 Y N 3.609 123.956 120.300 0.077 0.000 2.480 23 Y HA 0.257 4.807 4.550 -0.000 0.000 0.341 23 Y C -0.003 175.820 175.900 -0.128 0.000 1.031 23 Y CA -0.088 57.941 58.100 -0.120 0.000 1.295 23 Y CB 0.289 38.749 38.460 -0.001 0.000 1.162 23 Y HN 0.752 nan 8.280 nan 0.000 0.523 24 N N 5.219 123.440 118.700 -0.798 0.000 2.469 24 N HA 0.172 4.912 4.740 -0.000 0.000 0.239 24 N C 0.427 175.503 175.510 -0.723 0.000 1.053 24 N CA 0.464 53.228 53.050 -0.476 0.000 0.937 24 N CB 1.301 39.584 38.487 -0.340 0.000 1.163 24 N HN 0.924 nan 8.380 nan 0.000 0.509 25 A N 5.071 127.660 122.820 -0.385 0.000 1.883 25 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 25 A C 2.027 179.529 177.584 -0.137 0.000 1.186 25 A CA 1.187 53.111 52.037 -0.187 0.000 0.624 25 A CB -0.217 18.845 19.000 0.102 0.000 0.822 25 A HN 0.606 nan 8.150 nan 0.000 0.444 26 K N -0.300 120.049 120.400 -0.085 0.000 2.147 26 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 26 K C 2.144 178.697 176.600 -0.079 0.000 1.049 26 K CA 1.274 57.529 56.287 -0.052 0.000 0.936 26 K CB -0.532 31.957 32.500 -0.019 0.000 0.722 26 K HN 0.482 nan 8.250 nan 0.000 0.446 27 A N -0.136 122.602 122.820 -0.137 0.000 2.016 27 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 27 A C 1.585 179.074 177.584 -0.157 0.000 1.162 27 A CA 1.569 53.524 52.037 -0.137 0.000 0.662 27 A CB -0.255 18.653 19.000 -0.153 0.000 0.812 27 A HN 0.390 nan 8.150 nan 0.000 0.450 28 G N -1.684 106.970 108.800 -0.243 0.000 2.157 28 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.248 28 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.248 28 G C 0.054 174.876 174.900 -0.129 0.000 0.979 28 G CA 0.465 45.481 45.100 -0.140 0.000 0.650 28 G HN 1.192 nan 8.290 nan 0.000 0.529 29 L N -3.039 117.989 121.223 -0.324 0.000 2.600 29 L HA 0.713 5.053 4.340 -0.000 0.000 0.257 29 L C 0.058 176.748 176.870 -0.299 0.000 1.048 29 L CA -1.457 53.282 54.840 -0.168 0.000 0.869 29 L CB 0.784 42.791 42.059 -0.086 0.000 1.482 29 L HN 0.039 nan 8.230 nan 0.000 0.408 30 c N 0.397 118.929 118.600 -0.113 0.000 2.463 30 c HA 0.615 5.185 4.570 -0.000 0.000 0.380 30 c C 0.303 174.328 174.090 -0.109 0.000 1.264 30 c CA -0.042 56.207 56.329 -0.134 0.000 2.161 30 c CB 0.950 43.469 42.510 0.015 0.000 2.515 30 c HN 0.713 nan 8.230 nan 0.000 0.565 31 Q N 0.006 119.652 119.800 -0.255 0.000 2.668 31 Q HA 0.605 4.945 4.340 -0.000 0.000 0.298 31 Q C -0.498 175.589 176.000 0.145 0.000 1.071 31 Q CA -0.571 55.192 55.803 -0.066 0.000 0.789 31 Q CB 2.140 30.812 28.738 -0.110 0.000 1.497 31 Q HN 0.814 nan 8.270 nan 0.000 0.460 32 T N -1.460 113.209 114.554 0.193 0.000 2.945 32 T HA 0.817 5.167 4.350 -0.000 0.000 0.286 32 T C -0.617 174.338 174.700 0.424 0.000 1.025 32 T CA -0.606 61.570 62.100 0.126 0.000 1.039 32 T CB 0.729 69.487 68.868 -0.183 0.000 1.068 32 T HN 0.535 nan 8.240 nan 0.000 0.497 33 F N -1.237 118.779 119.950 0.111 0.000 2.711 33 F HA 0.726 5.253 4.527 -0.001 0.000 0.313 33 F C -1.845 173.967 175.800 0.019 0.000 1.141 33 F CA -1.671 56.350 58.000 0.036 0.000 0.941 33 F CB 0.890 39.835 39.000 -0.092 0.000 1.349 33 F HN 0.449 nan 8.300 nan 0.000 0.464 34 V N 2.845 122.748 119.914 -0.019 0.000 2.406 34 V HA 0.189 4.308 4.120 -0.000 0.000 0.272 34 V C -0.986 175.085 176.094 -0.039 0.000 1.043 34 V CA -0.433 61.801 62.300 -0.110 0.000 0.915 34 V CB 0.602 32.410 31.823 -0.024 0.000 0.988 34 V HN 0.708 nan 8.190 nan 0.000 0.466 35 Y N 3.627 123.731 120.300 -0.327 0.000 2.320 35 Y HA 0.596 5.145 4.550 -0.000 0.000 0.334 35 Y C 1.180 177.025 175.900 -0.091 0.000 1.055 35 Y CA -0.843 57.167 58.100 -0.150 0.000 1.143 35 Y CB 1.847 40.173 38.460 -0.223 0.000 1.193 35 Y HN 0.617 nan 8.280 nan 0.000 0.477 36 G N 2.183 110.670 108.800 -0.523 0.000 2.650 36 G HA2 0.271 4.231 3.960 -0.000 0.000 0.214 36 G HA3 0.271 4.231 3.960 -0.000 0.000 0.214 36 G C 0.995 175.515 174.900 -0.633 0.000 1.136 36 G CA 0.420 45.233 45.100 -0.479 0.000 0.789 36 G HN 1.607 nan 8.290 nan 0.000 0.536 37 G N -1.897 106.156 108.800 -1.246 0.000 2.211 37 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.201 37 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.201 37 G C 0.270 174.964 174.900 -0.344 0.000 0.997 37 G CA 0.265 44.949 45.100 -0.694 0.000 0.652 37 G HN 1.549 nan 8.290 nan 0.000 0.500 38 c N -2.128 116.282 118.600 -0.318 0.000 3.239 38 c HA 0.873 5.442 4.570 -0.000 0.000 0.317 38 c C 0.587 174.823 174.090 0.244 0.000 1.310 38 c CA -0.289 56.078 56.329 0.064 0.000 1.371 38 c CB 1.926 44.442 42.510 0.009 0.000 1.714 38 c HN 1.124 nan 8.230 nan 0.000 0.473 39 R N -0.688 119.972 120.500 0.266 0.000 3.654 39 R HA -0.117 4.223 4.340 -0.000 0.000 0.302 39 R C 0.348 176.889 176.300 0.402 0.000 1.166 39 R CA 1.146 57.418 56.100 0.288 0.000 0.810 39 R CB -2.517 27.978 30.300 0.325 0.000 1.323 39 R HN 1.920 nan 8.270 nan 0.000 0.478 40 A N 1.240 124.275 122.820 0.358 0.000 2.520 40 A HA 0.249 4.569 4.320 -0.000 0.000 0.235 40 A C 0.858 178.466 177.584 0.040 0.000 1.065 40 A CA 0.534 52.670 52.037 0.166 0.000 0.764 40 A CB 0.443 19.324 19.000 -0.198 0.000 1.002 40 A HN 0.268 nan 8.150 nan 0.000 0.502 41 K N 0.539 120.936 120.400 -0.006 0.000 2.416 41 K HA 0.380 4.700 4.320 -0.000 0.000 0.244 41 K C 0.892 177.355 176.600 -0.229 0.000 1.044 41 K CA -0.860 55.345 56.287 -0.138 0.000 0.972 41 K CB 0.915 33.325 32.500 -0.150 0.000 1.286 41 K HN 0.652 nan 8.250 nan 0.000 0.500 42 R N 0.506 120.798 120.500 -0.348 0.000 2.153 42 R HA -0.027 4.313 4.340 -0.000 0.000 0.218 42 R C 0.699 176.715 176.300 -0.474 0.000 1.072 42 R CA 0.488 56.196 56.100 -0.653 0.000 0.990 42 R CB -0.122 29.338 30.300 -1.400 0.000 0.889 42 R HN 0.362 nan 8.270 nan 0.000 0.452 43 N N 2.055 120.742 118.700 -0.022 0.000 3.103 43 N HA -0.056 4.684 4.740 -0.000 0.000 0.305 43 N C -1.349 174.242 175.510 0.134 0.000 1.232 43 N CA 0.242 53.455 53.050 0.271 0.000 1.190 43 N CB -0.348 38.396 38.487 0.427 0.000 1.461 43 N HN 0.091 nan 8.380 nan 0.000 0.538 44 N N 2.252 120.775 118.700 -0.295 0.000 2.752 44 N HA 0.139 4.878 4.740 -0.000 0.000 0.268 44 N C -1.941 173.352 175.510 -0.361 0.000 1.190 44 N CA -0.249 52.790 53.050 -0.018 0.000 0.897 44 N CB -0.054 38.394 38.487 -0.066 0.000 1.515 44 N HN -0.067 nan 8.380 nan 0.000 0.567 45 F N 1.409 121.517 119.950 0.264 0.000 2.577 45 F HA 0.525 5.052 4.527 -0.000 0.000 0.318 45 F C 1.718 177.650 175.800 0.219 0.000 1.065 45 F CA -0.830 57.285 58.000 0.191 0.000 0.929 45 F CB 1.882 40.991 39.000 0.181 0.000 1.237 45 F HN 0.170 nan 8.300 nan 0.000 0.468 46 K N 0.141 120.747 120.400 0.342 0.000 2.296 46 K HA 0.070 4.390 4.320 -0.000 0.000 0.200 46 K C 0.222 176.986 176.600 0.274 0.000 1.048 46 K CA 0.812 57.254 56.287 0.258 0.000 0.966 46 K CB 0.166 32.756 32.500 0.151 0.000 0.754 46 K HN 0.688 nan 8.250 nan 0.000 0.466 47 S N -2.063 113.713 115.700 0.126 0.000 2.651 47 S HA 0.550 5.020 4.470 -0.000 0.000 0.279 47 S C 0.506 174.710 174.600 -0.661 0.000 1.148 47 S CA -0.563 57.470 58.200 -0.277 0.000 0.837 47 S CB 1.827 64.931 63.200 -0.160 0.000 1.138 47 S HN -0.012 nan 8.310 nan 0.000 0.478 48 A N 0.471 122.648 122.820 -1.071 0.000 1.968 48 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 48 A C 1.827 179.182 177.584 -0.382 0.000 1.169 48 A CA 1.414 52.989 52.037 -0.770 0.000 0.638 48 A CB -1.031 17.598 19.000 -0.617 0.000 0.812 48 A HN 0.861 nan 8.150 nan 0.000 0.446 49 E N 0.557 120.580 120.200 -0.295 0.000 2.047 49 E HA -0.140 4.209 4.350 -0.000 0.000 0.191 49 E C 1.514 177.994 176.600 -0.200 0.000 0.987 49 E CA 1.457 57.742 56.400 -0.192 0.000 0.799 49 E CB -0.147 29.474 29.700 -0.132 0.000 0.752 49 E HN 0.539 nan 8.360 nan 0.000 0.449 50 D N -0.186 120.102 120.400 -0.188 0.000 2.092 50 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 50 D C 2.056 178.103 176.300 -0.423 0.000 0.994 50 D CA 1.124 55.037 54.000 -0.145 0.000 0.828 50 D CB -0.917 39.898 40.800 0.025 0.000 0.963 50 D HN 0.240 nan 8.370 nan 0.000 0.450 51 c N 0.721 118.912 118.600 -0.682 0.000 2.398 51 c HA -0.189 4.381 4.570 -0.000 0.000 0.276 51 c C 2.605 176.272 174.090 -0.704 0.000 1.222 51 c CA 0.839 56.401 56.329 -1.278 0.000 1.746 51 c CB -0.907 41.225 42.510 -0.629 0.000 2.039 51 c HN 0.259 nan 8.230 nan 0.000 0.470 52 M N -0.041 119.330 119.600 -0.381 0.000 2.200 52 M HA -0.042 4.438 4.480 -0.000 0.000 0.265 52 M C 2.227 178.388 176.300 -0.233 0.000 1.066 52 M CA 1.498 56.653 55.300 -0.241 0.000 1.127 52 M CB -1.481 31.033 32.600 -0.143 0.000 1.379 52 M HN 0.507 nan 8.290 nan 0.000 0.420 53 R N -0.092 120.285 120.500 -0.206 0.000 2.096 53 R HA -0.151 4.189 4.340 -0.000 0.000 0.240 53 R C 1.908 178.128 176.300 -0.132 0.000 1.139 53 R CA 2.447 58.465 56.100 -0.137 0.000 0.952 53 R CB -0.274 29.969 30.300 -0.095 0.000 0.854 53 R HN 0.305 nan 8.270 nan 0.000 0.436 54 T N -1.589 112.872 114.554 -0.155 0.000 2.937 54 T HA -0.022 4.328 4.350 -0.000 0.000 0.260 54 T C 1.590 176.198 174.700 -0.152 0.000 1.051 54 T CA 1.126 63.195 62.100 -0.051 0.000 1.141 54 T CB 0.078 69.053 68.868 0.179 0.000 0.879 54 T HN 0.362 nan 8.240 nan 0.000 0.459 55 c N 0.860 119.270 118.600 -0.316 0.000 3.364 55 c HA 0.461 5.030 4.570 -0.000 0.000 0.340 55 c C 1.717 175.271 174.090 -0.894 0.000 1.336 55 c CA -1.213 54.788 56.329 -0.545 0.000 1.778 55 c CB -0.646 41.587 42.510 -0.462 0.000 2.398 55 c HN 0.584 nan 8.230 nan 0.000 0.667 56 G N 0.575 109.027 108.800 -0.581 0.000 2.248 56 G HA2 0.391 4.351 3.960 -0.000 0.000 0.260 56 G HA3 0.391 4.351 3.960 -0.000 0.000 0.260 56 G C 0.790 175.519 174.900 -0.286 0.000 1.214 56 G CA 1.094 45.960 45.100 -0.389 0.000 0.979 56 G HN 1.241 nan 8.290 nan 0.000 0.454 57 G N 0.631 109.304 108.800 -0.212 0.000 2.587 57 G HA2 0.320 4.280 3.960 -0.000 0.000 0.274 57 G HA3 0.320 4.280 3.960 -0.000 0.000 0.274 57 G C 0.288 175.079 174.900 -0.183 0.000 1.046 57 G CA 0.178 45.204 45.100 -0.125 0.000 1.308 57 G HN 1.818 nan 8.290 nan 0.000 0.529 58 A N 0.000 122.723 122.820 -0.162 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 51.959 52.037 -0.130 0.000 0.836 58 A CB 0.000 18.856 19.000 -0.240 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486