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 6pti_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cMRTcGG 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 0.000 176.158 176.300 -0.237 0.000 0.893 1 R CA 0.000 55.966 56.100 -0.224 0.000 0.921 1 R CB 0.000 30.133 30.300 -0.278 0.000 0.687 2 P HA 0.167 nan 4.420 nan 0.000 0.269 2 P C -0.246 176.831 177.300 -0.372 0.000 1.209 2 P CA -0.384 62.487 63.100 -0.382 0.000 0.776 2 P CB 0.673 31.970 31.700 -0.672 0.000 0.876 3 D N 0.601 120.903 120.400 -0.164 0.000 2.221 3 D HA -0.141 4.405 4.640 -0.155 0.000 0.204 3 D C 1.530 177.823 176.300 -0.012 0.000 0.982 3 D CA 1.075 55.039 54.000 -0.060 0.000 0.857 3 D CB -0.439 40.371 40.800 0.017 0.000 0.934 3 D HN 0.528 nan 8.370 nan 0.000 0.475 4 F N 0.131 120.109 119.950 0.046 0.000 2.333 4 F HA -0.089 4.387 4.527 -0.085 0.000 0.300 4 F C 1.967 177.833 175.800 0.110 0.000 1.083 4 F CA -0.097 57.937 58.000 0.056 0.000 1.395 4 F CB -1.326 37.694 39.000 0.034 0.000 1.056 4 F HN -0.071 nan 8.300 nan 0.000 0.529 5 c N 0.659 119.154 118.600 -0.176 0.000 2.432 5 c HA -0.031 4.445 4.570 -0.155 0.000 0.282 5 c C 2.487 176.733 174.090 0.260 0.000 1.388 5 c CA 0.369 56.734 56.329 0.060 0.000 1.777 5 c CB -1.528 40.837 42.510 -0.242 0.000 1.882 5 c HN 0.533 nan 8.230 nan 0.000 0.520 6 L N 0.390 121.713 121.223 0.167 0.000 2.591 6 L HA 0.162 4.409 4.340 -0.155 0.000 0.228 6 L C 0.924 177.886 176.870 0.154 0.000 1.133 6 L CA 0.952 55.894 54.840 0.169 0.000 0.880 6 L CB -0.492 41.629 42.059 0.104 0.000 1.033 6 L HN 0.375 nan 8.230 nan 0.000 0.450 7 E N 0.923 121.227 120.200 0.173 0.000 2.349 7 E HA 0.204 4.460 4.350 -0.155 0.000 0.265 7 E C -2.083 174.581 176.600 0.108 0.000 1.064 7 E CA -1.970 54.502 56.400 0.119 0.000 0.886 7 E CB 0.416 30.182 29.700 0.111 0.000 1.036 7 E HN -0.032 nan 8.360 nan 0.000 0.413 8 P HA 0.106 nan 4.420 nan 0.000 0.272 8 P C -2.509 174.673 177.300 -0.196 0.000 1.230 8 P CA -1.241 61.819 63.100 -0.068 0.000 0.788 8 P CB -0.247 31.413 31.700 -0.068 0.000 0.949 9 P HA 0.096 nan 4.420 nan 0.000 0.272 9 P C -1.284 175.759 177.300 -0.427 0.000 1.230 9 P CA 0.211 62.785 63.100 -0.878 0.000 0.788 9 P CB 0.274 30.763 31.700 -2.018 0.000 0.949 10 Y N 0.160 120.225 120.300 -0.392 0.000 2.326 10 Y HA 0.271 4.769 4.550 -0.088 0.000 0.329 10 Y C 1.130 177.172 175.900 0.237 0.000 0.973 10 Y CA -0.191 57.875 58.100 -0.057 0.000 1.162 10 Y CB 1.417 39.857 38.460 -0.033 0.000 1.147 10 Y HN 0.256 nan 8.280 nan 0.000 0.456 11 T N 3.820 118.207 114.554 -0.277 0.000 2.812 11 T HA 0.295 4.552 4.350 -0.155 0.000 0.264 11 T C 0.721 175.215 174.700 -0.344 0.000 1.042 11 T CA 1.424 63.469 62.100 -0.092 0.000 1.140 11 T CB -0.735 68.084 68.868 -0.082 0.000 0.870 11 T HN 1.217 nan 8.240 nan 0.000 0.445 12 G N 1.501 109.745 108.800 -0.928 0.000 2.757 12 G HA2 -0.117 3.749 3.960 -0.155 0.000 0.638 12 G HA3 -0.117 3.749 3.960 -0.155 0.000 0.638 12 G C -2.125 172.630 174.900 -0.241 0.000 1.344 12 G CA -0.275 44.495 45.100 -0.550 0.000 0.855 12 G HN 0.191 nan 8.290 nan 0.000 0.537 13 P HA 0.231 nan 4.420 nan 0.000 0.251 13 P C 0.890 178.138 177.300 -0.086 0.000 1.223 13 P CA 0.446 63.506 63.100 -0.066 0.000 0.796 13 P CB 0.113 31.811 31.700 -0.004 0.000 1.068 14 c N 0.816 119.339 118.600 -0.128 0.000 2.480 14 c HA 0.253 4.730 4.570 -0.155 0.000 0.358 14 c C 1.833 175.830 174.090 -0.155 0.000 1.309 14 c CA -0.251 55.993 56.329 -0.141 0.000 2.465 14 c CB 0.507 42.914 42.510 -0.171 0.000 2.379 14 c HN 0.186 nan 8.230 nan 0.000 0.642 15 K N 0.555 120.878 120.400 -0.129 0.000 2.372 15 K HA 0.264 4.491 4.320 -0.155 0.000 0.200 15 K C 0.558 177.088 176.600 -0.118 0.000 1.022 15 K CA -0.041 56.180 56.287 -0.111 0.000 1.125 15 K CB 0.262 32.716 32.500 -0.077 0.000 0.855 15 K HN 0.710 nan 8.250 nan 0.000 0.524 16 A N 1.654 124.382 122.820 -0.153 0.000 2.280 16 A HA 0.314 4.541 4.320 -0.155 0.000 0.268 16 A C -0.114 177.385 177.584 -0.142 0.000 1.111 16 A CA -0.288 51.666 52.037 -0.137 0.000 0.814 16 A CB 0.304 19.213 19.000 -0.152 0.000 1.093 16 A HN 0.289 nan 8.150 nan 0.000 0.498 17 R N 0.259 120.692 120.500 -0.111 0.000 2.564 17 R HA 0.366 4.613 4.340 -0.155 0.000 0.282 17 R C -1.469 174.775 176.300 -0.094 0.000 1.573 17 R CA 0.085 56.124 56.100 -0.103 0.000 1.588 17 R CB 0.521 30.775 30.300 -0.076 0.000 1.154 17 R HN 0.593 nan 8.270 nan 0.000 0.606 18 I N 2.981 123.485 120.570 -0.111 0.000 2.315 18 I HA 0.249 4.325 4.170 -0.155 0.000 0.291 18 I C 0.239 176.282 176.117 -0.123 0.000 1.006 18 I CA -0.874 60.383 61.300 -0.071 0.000 1.265 18 I CB 1.146 39.144 38.000 -0.003 0.000 1.387 18 I HN 0.207 nan 8.210 nan 0.000 0.475 19 I N 7.029 127.529 120.570 -0.116 0.000 2.396 19 I HA 0.293 4.370 4.170 -0.155 0.000 0.289 19 I C 0.432 176.424 176.117 -0.208 0.000 1.056 19 I CA 0.036 61.217 61.300 -0.199 0.000 1.365 19 I CB 0.124 38.035 38.000 -0.148 0.000 1.407 19 I HN 0.521 nan 8.210 nan 0.000 0.509 20 R N 5.186 125.454 120.500 -0.386 0.000 2.888 20 R HA 0.522 4.769 4.340 -0.155 0.000 0.266 20 R C -1.232 175.037 176.300 -0.052 0.000 1.020 20 R CA -0.934 55.047 56.100 -0.199 0.000 0.963 20 R CB 1.821 31.947 30.300 -0.290 0.000 1.197 20 R HN 0.286 nan 8.270 nan 0.000 0.481 21 Y N 0.725 121.252 120.300 0.378 0.000 2.420 21 Y HA 0.520 4.974 4.550 -0.161 0.000 0.334 21 Y C 0.188 176.554 175.900 0.778 0.000 1.094 21 Y CA -0.653 57.748 58.100 0.502 0.000 1.126 21 Y CB 1.309 39.953 38.460 0.306 0.000 1.217 21 Y HN 0.503 nan 8.280 nan 0.000 0.462 22 F N 0.137 120.449 119.950 0.603 0.000 2.613 22 F HA 0.531 4.964 4.527 -0.157 0.000 0.310 22 F C -1.909 174.114 175.800 0.372 0.000 1.085 22 F CA -1.876 56.404 58.000 0.467 0.000 0.945 22 F CB 1.019 40.073 39.000 0.090 0.000 1.298 22 F HN 0.439 nan 8.300 nan 0.000 0.455 23 Y N 3.420 123.773 120.300 0.088 0.000 2.359 23 Y HA 0.328 4.781 4.550 -0.162 0.000 0.334 23 Y C -0.326 175.453 175.900 -0.202 0.000 1.058 23 Y CA -0.214 57.815 58.100 -0.118 0.000 1.244 23 Y CB 0.536 39.000 38.460 0.008 0.000 1.187 23 Y HN 0.779 nan 8.280 nan 0.000 0.510 24 N N 5.190 123.338 118.700 -0.920 0.000 2.546 24 N HA 0.211 4.858 4.740 -0.155 0.000 0.238 24 N C 0.248 175.310 175.510 -0.746 0.000 0.984 24 N CA 0.332 53.025 53.050 -0.595 0.000 0.935 24 N CB 1.323 39.514 38.487 -0.494 0.000 1.122 24 N HN 0.904 nan 8.380 nan 0.000 0.510 25 A N 4.152 126.673 122.820 -0.499 0.000 2.019 25 A HA -0.141 4.086 4.320 -0.155 0.000 0.219 25 A C 2.054 179.532 177.584 -0.177 0.000 1.164 25 A CA 1.174 53.020 52.037 -0.317 0.000 0.644 25 A CB -0.267 18.761 19.000 0.046 0.000 0.805 25 A HN 0.730 nan 8.150 nan 0.000 0.449 26 K N -0.328 119.993 120.400 -0.132 0.000 2.057 26 K HA -0.052 4.175 4.320 -0.155 0.000 0.206 26 K C 1.994 178.536 176.600 -0.096 0.000 1.050 26 K CA 1.197 57.439 56.287 -0.076 0.000 0.935 26 K CB -0.251 32.226 32.500 -0.037 0.000 0.715 26 K HN 0.380 nan 8.250 nan 0.000 0.439 27 A N -0.027 122.701 122.820 -0.153 0.000 2.072 27 A HA 0.160 4.387 4.320 -0.155 0.000 0.216 27 A C 1.439 178.937 177.584 -0.143 0.000 1.156 27 A CA 1.063 53.021 52.037 -0.132 0.000 0.701 27 A CB -0.305 18.611 19.000 -0.140 0.000 0.816 27 A HN 0.554 nan 8.150 nan 0.000 0.458 28 G N -1.624 107.036 108.800 -0.233 0.000 2.143 28 G HA2 -0.198 3.669 3.960 -0.155 0.000 0.248 28 G HA3 -0.198 3.669 3.960 -0.155 0.000 0.248 28 G C -0.017 174.848 174.900 -0.057 0.000 0.991 28 G CA 0.653 45.681 45.100 -0.119 0.000 0.689 28 G HN 0.520 nan 8.290 nan 0.000 0.522 29 L N -1.514 119.581 121.223 -0.213 0.000 2.403 29 L HA 0.570 4.817 4.340 -0.155 0.000 0.253 29 L C 0.235 176.988 176.870 -0.194 0.000 1.045 29 L CA -1.258 53.527 54.840 -0.092 0.000 0.845 29 L CB 2.091 44.102 42.059 -0.079 0.000 1.447 29 L HN 0.128 nan 8.230 nan 0.000 0.411 30 c N 0.846 119.419 118.600 -0.044 0.000 2.452 30 c HA 0.488 4.965 4.570 -0.155 0.000 0.379 30 c C 0.187 174.252 174.090 -0.041 0.000 1.275 30 c CA -0.399 55.895 56.329 -0.058 0.000 2.056 30 c CB 0.678 43.231 42.510 0.073 0.000 2.506 30 c HN 0.635 nan 8.230 nan 0.000 0.560 31 Q N 0.515 120.190 119.800 -0.209 0.000 2.495 31 Q HA 0.607 4.854 4.340 -0.155 0.000 0.283 31 Q C -0.197 175.859 176.000 0.093 0.000 1.097 31 Q CA -0.546 55.212 55.803 -0.075 0.000 0.836 31 Q CB 1.970 30.624 28.738 -0.140 0.000 1.426 31 Q HN 0.812 nan 8.270 nan 0.000 0.459 32 T N -1.462 113.153 114.554 0.102 0.000 2.927 32 T HA 0.758 5.015 4.350 -0.155 0.000 0.281 32 T C -0.505 174.441 174.700 0.409 0.000 0.998 32 T CA -0.600 61.530 62.100 0.049 0.000 1.019 32 T CB 0.550 69.267 68.868 -0.251 0.000 1.061 32 T HN 0.530 nan 8.240 nan 0.000 0.518 33 F N -1.250 118.754 119.950 0.090 0.000 2.686 33 F HA 0.728 5.154 4.527 -0.170 0.000 0.311 33 F C -1.768 174.037 175.800 0.008 0.000 1.128 33 F CA -1.677 56.339 58.000 0.026 0.000 0.946 33 F CB 1.029 39.960 39.000 -0.115 0.000 1.336 33 F HN 0.434 nan 8.300 nan 0.000 0.457 34 V N 3.032 122.843 119.914 -0.172 0.000 2.385 34 V HA 0.198 4.225 4.120 -0.155 0.000 0.269 34 V C -1.020 174.929 176.094 -0.242 0.000 1.043 34 V CA -0.451 61.714 62.300 -0.226 0.000 0.906 34 V CB 0.570 32.341 31.823 -0.086 0.000 0.995 34 V HN 0.712 nan 8.190 nan 0.000 0.467 35 Y N 3.637 123.640 120.300 -0.495 0.000 2.342 35 Y HA 0.619 5.076 4.550 -0.154 0.000 0.334 35 Y C 1.154 176.957 175.900 -0.162 0.000 1.067 35 Y CA -0.927 56.991 58.100 -0.304 0.000 1.128 35 Y CB 1.955 40.190 38.460 -0.376 0.000 1.200 35 Y HN 0.594 nan 8.280 nan 0.000 0.464 36 G N 2.049 110.490 108.800 -0.599 0.000 2.650 36 G HA2 0.279 4.146 3.960 -0.155 0.000 0.214 36 G HA3 0.279 4.146 3.960 -0.155 0.000 0.214 36 G C 0.998 175.509 174.900 -0.650 0.000 1.136 36 G CA 0.375 45.164 45.100 -0.518 0.000 0.789 36 G HN 1.669 nan 8.290 nan 0.000 0.536 37 G N -1.843 106.218 108.800 -1.232 0.000 2.184 37 G HA2 -0.144 3.723 3.960 -0.155 0.000 0.206 37 G HA3 -0.144 3.723 3.960 -0.155 0.000 0.206 37 G C 0.318 174.981 174.900 -0.396 0.000 0.995 37 G CA 0.325 44.998 45.100 -0.712 0.000 0.651 37 G HN 1.552 nan 8.290 nan 0.000 0.511 38 c N -2.490 115.883 118.600 -0.379 0.000 3.288 38 c HA 0.839 5.315 4.570 -0.155 0.000 0.318 38 c C 0.793 175.010 174.090 0.211 0.000 1.356 38 c CA -0.228 56.114 56.329 0.022 0.000 1.359 38 c CB 1.302 43.805 42.510 -0.012 0.000 1.688 38 c HN 1.104 nan 8.230 nan 0.000 0.467 39 R N -0.136 120.500 120.500 0.227 0.000 3.422 39 R HA -0.094 4.153 4.340 -0.155 0.000 0.267 39 R C 0.483 177.001 176.300 0.362 0.000 1.074 39 R CA 0.798 57.048 56.100 0.250 0.000 0.718 39 R CB -1.925 28.521 30.300 0.242 0.000 1.157 39 R HN 1.448 nan 8.270 nan 0.000 0.440 40 A N 1.125 124.144 122.820 0.332 0.000 2.466 40 A HA 0.253 4.480 4.320 -0.155 0.000 0.238 40 A C 0.625 178.227 177.584 0.029 0.000 1.074 40 A CA 0.326 52.461 52.037 0.163 0.000 0.774 40 A CB 0.424 19.320 19.000 -0.174 0.000 1.015 40 A HN 0.289 nan 8.150 nan 0.000 0.498 41 K N 0.226 120.622 120.400 -0.007 0.000 2.177 41 K HA 0.344 4.570 4.320 -0.155 0.000 0.238 41 K C 0.920 177.373 176.600 -0.245 0.000 1.015 41 K CA -0.810 55.395 56.287 -0.137 0.000 0.922 41 K CB 1.006 33.419 32.500 -0.145 0.000 1.127 41 K HN 0.662 nan 8.250 nan 0.000 0.469 42 R N 0.478 120.752 120.500 -0.376 0.000 2.148 42 R HA -0.075 4.172 4.340 -0.155 0.000 0.227 42 R C 0.707 176.614 176.300 -0.654 0.000 1.103 42 R CA 0.708 56.358 56.100 -0.749 0.000 0.983 42 R CB -0.192 29.265 30.300 -1.404 0.000 0.874 42 R HN 0.383 nan 8.270 nan 0.000 0.451 43 N N 1.941 120.545 118.700 -0.159 0.000 3.245 43 N HA -0.031 4.615 4.740 -0.155 0.000 0.296 43 N C -1.387 174.148 175.510 0.042 0.000 1.254 43 N CA 0.077 53.243 53.050 0.193 0.000 1.190 43 N CB -0.260 38.460 38.487 0.390 0.000 1.460 43 N HN 0.064 nan 8.380 nan 0.000 0.538 44 N N 2.243 120.741 118.700 -0.336 0.000 2.616 44 N HA 0.209 4.856 4.740 -0.155 0.000 0.281 44 N C -1.957 173.301 175.510 -0.420 0.000 1.145 44 N CA -0.241 52.743 53.050 -0.110 0.000 0.919 44 N CB 0.177 38.578 38.487 -0.144 0.000 1.509 44 N HN -0.022 nan 8.380 nan 0.000 0.537 45 F N 1.462 121.566 119.950 0.257 0.000 2.576 45 F HA 0.479 4.939 4.527 -0.111 0.000 0.313 45 F C 1.594 177.535 175.800 0.235 0.000 1.078 45 F CA -0.799 57.322 58.000 0.201 0.000 0.921 45 F CB 2.151 41.273 39.000 0.204 0.000 1.232 45 F HN 0.232 nan 8.300 nan 0.000 0.459 46 K N 0.263 120.861 120.400 0.331 0.000 2.366 46 K HA 0.075 4.302 4.320 -0.155 0.000 0.198 46 K C 0.065 176.815 176.600 0.249 0.000 1.044 46 K CA 0.733 57.171 56.287 0.252 0.000 0.973 46 K CB 0.159 32.750 32.500 0.152 0.000 0.767 46 K HN 0.646 nan 8.250 nan 0.000 0.475 47 S N -2.147 113.625 115.700 0.120 0.000 2.607 47 S HA 0.546 4.922 4.470 -0.155 0.000 0.273 47 S C 0.533 174.735 174.600 -0.662 0.000 1.148 47 S CA -0.602 57.426 58.200 -0.287 0.000 0.833 47 S CB 1.749 64.859 63.200 -0.151 0.000 1.130 47 S HN -0.027 nan 8.310 nan 0.000 0.470 48 A N 0.851 122.958 122.820 -1.187 0.000 1.933 48 A HA -0.025 4.202 4.320 -0.155 0.000 0.218 48 A C 1.769 179.134 177.584 -0.365 0.000 1.175 48 A CA 1.925 53.495 52.037 -0.778 0.000 0.628 48 A CB -1.138 17.518 19.000 -0.574 0.000 0.814 48 A HN 0.897 nan 8.150 nan 0.000 0.444 49 E N 0.113 120.141 120.200 -0.287 0.000 2.051 49 E HA -0.171 4.086 4.350 -0.155 0.000 0.192 49 E C 1.798 178.287 176.600 -0.184 0.000 0.991 49 E CA 1.262 57.551 56.400 -0.185 0.000 0.799 49 E CB -0.232 29.394 29.700 -0.123 0.000 0.748 49 E HN 0.620 nan 8.360 nan 0.000 0.449 50 D N -0.115 120.191 120.400 -0.157 0.000 2.123 50 D HA -0.180 4.367 4.640 -0.155 0.000 0.196 50 D C 2.011 178.060 176.300 -0.419 0.000 0.992 50 D CA 1.060 54.993 54.000 -0.111 0.000 0.833 50 D CB -0.067 40.780 40.800 0.078 0.000 0.954 50 D HN 0.249 nan 8.370 nan 0.000 0.455 51 c N 0.663 118.873 118.600 -0.650 0.000 2.432 51 c HA -0.125 4.351 4.570 -0.155 0.000 0.277 51 c C 2.769 176.459 174.090 -0.666 0.000 1.249 51 c CA 0.557 56.145 56.329 -1.235 0.000 1.725 51 c CB -0.978 41.197 42.510 -0.558 0.000 2.028 51 c HN 0.340 nan 8.230 nan 0.000 0.477 52 M N 0.197 119.581 119.600 -0.360 0.000 2.175 52 M HA -0.048 4.338 4.480 -0.155 0.000 0.264 52 M C 2.221 178.383 176.300 -0.230 0.000 1.063 52 M CA 1.496 56.656 55.300 -0.233 0.000 1.119 52 M CB -1.246 31.272 32.600 -0.137 0.000 1.377 52 M HN 0.454 nan 8.290 nan 0.000 0.415 53 R N -0.728 119.645 120.500 -0.210 0.000 2.189 53 R HA -0.064 4.183 4.340 -0.155 0.000 0.223 53 R C 2.043 178.251 176.300 -0.153 0.000 1.092 53 R CA 1.484 57.495 56.100 -0.148 0.000 0.989 53 R CB -0.308 29.932 30.300 -0.100 0.000 0.876 53 R HN 0.370 nan 8.270 nan 0.000 0.457 54 T N -1.146 113.280 114.554 -0.213 0.000 2.953 54 T HA -0.012 4.244 4.350 -0.155 0.000 0.247 54 T C 1.658 176.212 174.700 -0.242 0.000 1.029 54 T CA 0.669 62.685 62.100 -0.139 0.000 1.144 54 T CB 0.128 69.029 68.868 0.055 0.000 0.870 54 T HN 0.291 nan 8.240 nan 0.000 0.446 55 c N 1.481 119.847 118.600 -0.389 0.000 3.065 55 c HA 0.504 4.981 4.570 -0.155 0.000 0.285 55 c C 1.793 175.381 174.090 -0.837 0.000 1.257 55 c CA -1.287 54.672 56.329 -0.618 0.000 1.691 55 c CB -0.971 41.163 42.510 -0.627 0.000 2.089 55 c HN 0.602 nan 8.230 nan 0.000 0.630 56 G N 0.222 108.720 108.800 -0.504 0.000 2.684 56 G HA2 0.514 4.381 3.960 -0.155 0.000 0.255 56 G HA3 0.514 4.381 3.960 -0.155 0.000 0.255 56 G C -0.012 174.754 174.900 -0.224 0.000 1.219 56 G CA 0.799 45.714 45.100 -0.308 0.000 0.901 56 G HN 0.690 nan 8.290 nan 0.000 0.548 57 G N 0.000 108.737 108.800 -0.105 0.000 5.446 57 G HA2 0.000 3.867 3.960 -0.155 0.000 0.244 57 G HA3 0.000 3.867 3.960 -0.155 0.000 0.244 57 G CA 0.000 nan 45.100 nan 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925