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 2ra3_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 0.000 176.155 176.300 -0.241 0.000 0.893 1 R CA 0.000 55.971 56.100 -0.216 0.000 0.921 1 R CB 0.000 30.133 30.300 -0.278 0.000 0.687 2 P HA 0.108 nan 4.420 nan 0.000 0.266 2 P C -0.227 176.814 177.300 -0.433 0.000 1.195 2 P CA -0.277 62.532 63.100 -0.484 0.000 0.768 2 P CB 0.574 31.654 31.700 -1.035 0.000 0.838 3 D N 1.050 121.318 120.400 -0.219 0.000 2.218 3 D HA -0.135 4.504 4.640 -0.003 0.000 0.204 3 D C 1.555 177.841 176.300 -0.024 0.000 0.976 3 D CA 1.083 55.032 54.000 -0.086 0.000 0.853 3 D CB -0.388 40.407 40.800 -0.007 0.000 0.939 3 D HN 0.513 nan 8.370 nan 0.000 0.481 4 F N 0.282 120.257 119.950 0.042 0.000 2.408 4 F HA -0.091 4.435 4.527 -0.001 0.000 0.300 4 F C 1.972 177.831 175.800 0.099 0.000 1.090 4 F CA -0.182 57.847 58.000 0.048 0.000 1.427 4 F CB -1.448 37.566 39.000 0.024 0.000 1.070 4 F HN -0.077 nan 8.300 nan 0.000 0.549 5 c N 1.334 119.912 118.600 -0.037 0.000 2.422 5 c HA -0.015 4.554 4.570 -0.003 0.000 0.286 5 c C 2.546 176.798 174.090 0.270 0.000 1.412 5 c CA 0.595 57.013 56.329 0.149 0.000 1.786 5 c CB -1.596 40.852 42.510 -0.102 0.000 1.835 5 c HN 0.595 nan 8.230 nan 0.000 0.533 6 L N -0.003 121.323 121.223 0.171 0.000 2.607 6 L HA 0.148 4.487 4.340 -0.003 0.000 0.228 6 L C 0.620 177.571 176.870 0.135 0.000 1.123 6 L CA 0.397 55.330 54.840 0.155 0.000 0.890 6 L CB -0.386 41.728 42.059 0.093 0.000 1.103 6 L HN 0.287 nan 8.230 nan 0.000 0.468 7 E N 1.668 121.958 120.200 0.151 0.000 2.313 7 E HA 0.296 4.645 4.350 -0.003 0.000 0.272 7 E C -2.161 174.475 176.600 0.059 0.000 1.038 7 E CA -2.104 54.351 56.400 0.091 0.000 0.863 7 E CB 0.655 30.405 29.700 0.084 0.000 1.060 7 E HN -0.089 nan 8.360 nan 0.000 0.402 8 P HA 0.151 nan 4.420 nan 0.000 0.272 8 P C -2.376 174.762 177.300 -0.269 0.000 1.223 8 P CA -1.135 61.882 63.100 -0.139 0.000 0.784 8 P CB -0.532 31.098 31.700 -0.116 0.000 0.923 9 P HA 0.108 nan 4.420 nan 0.000 0.272 9 P C -1.336 175.707 177.300 -0.429 0.000 1.223 9 P CA 0.127 62.694 63.100 -0.888 0.000 0.784 9 P CB 0.399 30.941 31.700 -1.930 0.000 0.923 10 Y N 0.591 120.670 120.300 -0.367 0.000 2.338 10 Y HA 0.220 4.768 4.550 -0.004 0.000 0.328 10 Y C 1.226 177.278 175.900 0.255 0.000 0.965 10 Y CA -0.209 57.867 58.100 -0.040 0.000 1.208 10 Y CB 1.410 39.863 38.460 -0.011 0.000 1.132 10 Y HN 0.254 nan 8.280 nan 0.000 0.469 11 T N 3.810 118.263 114.554 -0.169 0.000 2.812 11 T HA 0.216 4.565 4.350 -0.003 0.000 0.264 11 T C 0.808 175.323 174.700 -0.308 0.000 1.042 11 T CA 1.381 63.454 62.100 -0.045 0.000 1.140 11 T CB -0.650 68.176 68.868 -0.071 0.000 0.870 11 T HN 1.139 nan 8.240 nan 0.000 0.445 12 G N 1.502 109.759 108.800 -0.904 0.000 2.796 12 G HA2 -0.135 3.824 3.960 -0.003 0.000 0.571 12 G HA3 -0.135 3.824 3.960 -0.003 0.000 0.571 12 G C -2.048 172.685 174.900 -0.279 0.000 1.370 12 G CA -0.251 44.469 45.100 -0.633 0.000 0.856 12 G HN 0.211 nan 8.290 nan 0.000 0.538 13 P HA 0.207 nan 4.420 nan 0.000 0.245 13 P C 0.961 178.204 177.300 -0.095 0.000 1.203 13 P CA 0.570 63.622 63.100 -0.081 0.000 0.792 13 P CB 0.131 31.821 31.700 -0.018 0.000 0.997 14 c N 0.969 119.490 118.600 -0.131 0.000 2.595 14 c HA 0.228 4.797 4.570 -0.003 0.000 0.384 14 c C 1.601 175.596 174.090 -0.159 0.000 1.289 14 c CA -0.146 56.099 56.329 -0.141 0.000 2.372 14 c CB 0.069 42.479 42.510 -0.166 0.000 2.593 14 c HN 0.182 nan 8.230 nan 0.000 0.639 15 K N 0.793 121.117 120.400 -0.128 0.000 2.593 15 K HA 0.321 4.639 4.320 -0.003 0.000 0.208 15 K C 0.395 176.928 176.600 -0.112 0.000 1.051 15 K CA -0.099 56.123 56.287 -0.109 0.000 1.111 15 K CB 0.344 32.799 32.500 -0.076 0.000 0.849 15 K HN 0.746 nan 8.250 nan 0.000 0.479 16 A N 1.287 124.017 122.820 -0.151 0.000 2.296 16 A HA 0.332 4.651 4.320 -0.003 0.000 0.264 16 A C 0.082 177.588 177.584 -0.131 0.000 1.097 16 A CA -0.302 51.656 52.037 -0.133 0.000 0.811 16 A CB 0.460 19.368 19.000 -0.154 0.000 1.072 16 A HN 0.210 nan 8.150 nan 0.000 0.495 17 R N 1.140 121.582 120.500 -0.097 0.000 2.477 17 R HA 0.410 4.749 4.340 -0.003 0.000 0.285 17 R C -1.680 174.574 176.300 -0.077 0.000 1.415 17 R CA -0.099 55.950 56.100 -0.086 0.000 1.446 17 R CB -0.364 29.900 30.300 -0.061 0.000 1.110 17 R HN 0.668 nan 8.270 nan 0.000 0.590 18 I N 4.668 125.185 120.570 -0.089 0.000 2.336 18 I HA 0.343 4.512 4.170 -0.003 0.000 0.292 18 I C 0.532 176.591 176.117 -0.096 0.000 0.991 18 I CA -0.723 60.547 61.300 -0.050 0.000 1.227 18 I CB 1.861 39.871 38.000 0.017 0.000 1.366 18 I HN 0.272 nan 8.210 nan 0.000 0.466 19 I N 7.045 127.560 120.570 -0.092 0.000 2.322 19 I HA 0.283 4.452 4.170 -0.003 0.000 0.292 19 I C 0.297 176.309 176.117 -0.176 0.000 1.060 19 I CA -0.255 60.947 61.300 -0.164 0.000 1.309 19 I CB 0.041 37.970 38.000 -0.119 0.000 1.415 19 I HN 0.486 nan 8.210 nan 0.000 0.492 20 R N 4.899 125.186 120.500 -0.355 0.000 2.919 20 R HA 0.565 4.903 4.340 -0.003 0.000 0.260 20 R C -1.341 174.918 176.300 -0.070 0.000 1.067 20 R CA -1.101 54.883 56.100 -0.194 0.000 1.003 20 R CB 1.764 31.855 30.300 -0.349 0.000 1.192 20 R HN 0.301 nan 8.270 nan 0.000 0.488 21 Y N 0.422 120.928 120.300 0.343 0.000 2.409 21 Y HA 0.456 5.005 4.550 -0.003 0.000 0.339 21 Y C 0.075 176.454 175.900 0.798 0.000 1.033 21 Y CA -0.741 57.652 58.100 0.489 0.000 1.094 21 Y CB 1.398 40.034 38.460 0.295 0.000 1.210 21 Y HN 0.477 nan 8.280 nan 0.000 0.456 22 F N 0.311 120.640 119.950 0.631 0.000 2.588 22 F HA 0.584 5.110 4.527 -0.002 0.000 0.314 22 F C -1.729 174.307 175.800 0.393 0.000 1.069 22 F CA -1.893 56.396 58.000 0.481 0.000 0.931 22 F CB 1.070 40.125 39.000 0.092 0.000 1.260 22 F HN 0.449 nan 8.300 nan 0.000 0.465 23 Y N 3.049 123.489 120.300 0.233 0.000 2.336 23 Y HA 0.287 4.835 4.550 -0.003 0.000 0.335 23 Y C -0.168 175.735 175.900 0.004 0.000 1.046 23 Y CA -0.335 57.765 58.100 0.000 0.000 1.198 23 Y CB 0.537 39.045 38.460 0.081 0.000 1.182 23 Y HN 0.774 nan 8.280 nan 0.000 0.502 24 N N 5.137 123.460 118.700 -0.629 0.000 2.589 24 N HA 0.196 4.934 4.740 -0.003 0.000 0.232 24 N C 0.284 175.426 175.510 -0.613 0.000 1.015 24 N CA 0.379 53.195 53.050 -0.390 0.000 0.931 24 N CB 1.291 39.571 38.487 -0.346 0.000 1.150 24 N HN 0.925 nan 8.380 nan 0.000 0.512 25 A N 4.687 127.292 122.820 -0.358 0.000 1.902 25 A HA -0.121 4.197 4.320 -0.003 0.000 0.217 25 A C 2.041 179.532 177.584 -0.156 0.000 1.181 25 A CA 1.163 53.055 52.037 -0.241 0.000 0.623 25 A CB -0.169 18.892 19.000 0.102 0.000 0.818 25 A HN 0.578 nan 8.150 nan 0.000 0.443 26 K N -0.290 120.052 120.400 -0.098 0.000 2.097 26 K HA -0.013 4.305 4.320 -0.003 0.000 0.205 26 K C 2.098 178.646 176.600 -0.086 0.000 1.050 26 K CA 1.270 57.521 56.287 -0.059 0.000 0.938 26 K CB -0.569 31.914 32.500 -0.029 0.000 0.718 26 K HN 0.459 nan 8.250 nan 0.000 0.442 27 A N 0.252 122.989 122.820 -0.139 0.000 2.119 27 A HA 0.123 4.441 4.320 -0.003 0.000 0.216 27 A C 1.355 178.844 177.584 -0.159 0.000 1.152 27 A CA 1.112 53.068 52.037 -0.135 0.000 0.708 27 A CB -0.423 18.492 19.000 -0.142 0.000 0.805 27 A HN 0.380 nan 8.150 nan 0.000 0.460 28 G N -0.581 108.078 108.800 -0.235 0.000 2.283 28 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.280 28 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.280 28 G C 0.031 174.846 174.900 -0.141 0.000 1.029 28 G CA 0.880 45.888 45.100 -0.154 0.000 0.840 28 G HN 1.639 nan 8.290 nan 0.000 0.505 29 L N -3.642 117.381 121.223 -0.333 0.000 2.600 29 L HA 0.815 5.153 4.340 -0.003 0.000 0.257 29 L C -0.232 176.471 176.870 -0.278 0.000 1.048 29 L CA -1.410 53.319 54.840 -0.185 0.000 0.869 29 L CB 1.256 43.250 42.059 -0.109 0.000 1.482 29 L HN 0.046 nan 8.230 nan 0.000 0.408 30 c N 1.540 120.091 118.600 -0.082 0.000 2.435 30 c HA 0.683 5.251 4.570 -0.003 0.000 0.375 30 c C 0.233 174.293 174.090 -0.049 0.000 1.281 30 c CA -0.010 56.292 56.329 -0.045 0.000 1.963 30 c CB 0.596 43.148 42.510 0.069 0.000 2.490 30 c HN 0.752 nan 8.230 nan 0.000 0.557 31 Q N 1.630 121.272 119.800 -0.263 0.000 2.387 31 Q HA 0.586 4.925 4.340 -0.003 0.000 0.273 31 Q C -0.082 175.880 176.000 -0.063 0.000 1.089 31 Q CA -0.168 55.490 55.803 -0.242 0.000 0.824 31 Q CB 1.573 30.002 28.738 -0.515 0.000 1.367 31 Q HN 0.815 nan 8.270 nan 0.000 0.443 32 T N 0.106 114.638 114.554 -0.037 0.000 2.913 32 T HA 0.750 5.098 4.350 -0.003 0.000 0.287 32 T C -0.205 174.702 174.700 0.346 0.000 1.008 32 T CA -0.456 61.593 62.100 -0.086 0.000 1.067 32 T CB 0.327 69.037 68.868 -0.262 0.000 0.996 32 T HN 0.542 nan 8.240 nan 0.000 0.513 33 F N -1.213 118.797 119.950 0.099 0.000 2.711 33 F HA 0.690 5.215 4.527 -0.003 0.000 0.313 33 F C -1.668 174.164 175.800 0.053 0.000 1.141 33 F CA -1.744 56.317 58.000 0.103 0.000 0.941 33 F CB 0.923 39.974 39.000 0.086 0.000 1.349 33 F HN 0.418 nan 8.300 nan 0.000 0.464 34 V N 2.975 122.888 119.914 -0.002 0.000 2.408 34 V HA 0.159 4.278 4.120 -0.003 0.000 0.267 34 V C -1.001 175.026 176.094 -0.111 0.000 1.047 34 V CA -0.323 61.907 62.300 -0.118 0.000 0.937 34 V CB 0.443 32.256 31.823 -0.017 0.000 0.999 34 V HN 0.686 nan 8.190 nan 0.000 0.472 35 Y N 3.785 123.838 120.300 -0.411 0.000 2.330 35 Y HA 0.608 5.157 4.550 -0.001 0.000 0.336 35 Y C 1.144 176.962 175.900 -0.136 0.000 1.036 35 Y CA -0.981 56.972 58.100 -0.245 0.000 1.125 35 Y CB 1.903 40.174 38.460 -0.315 0.000 1.194 35 Y HN 0.590 nan 8.280 nan 0.000 0.469 36 G N 2.174 110.634 108.800 -0.566 0.000 2.650 36 G HA2 0.280 4.238 3.960 -0.003 0.000 0.214 36 G HA3 0.280 4.238 3.960 -0.003 0.000 0.214 36 G C 1.035 175.530 174.900 -0.675 0.000 1.136 36 G CA 0.429 45.226 45.100 -0.505 0.000 0.789 36 G HN 1.618 nan 8.290 nan 0.000 0.536 37 G N -1.757 106.201 108.800 -1.404 0.000 2.218 37 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.216 37 G HA3 -0.181 3.778 3.960 -0.003 0.000 0.216 37 G C 0.391 175.047 174.900 -0.406 0.000 0.994 37 G CA 0.403 45.036 45.100 -0.779 0.000 0.637 37 G HN 1.506 nan 8.290 nan 0.000 0.505 38 c N -1.730 116.653 118.600 -0.362 0.000 3.090 38 c HA 0.897 5.465 4.570 -0.003 0.000 0.305 38 c C 0.751 174.969 174.090 0.212 0.000 1.292 38 c CA -0.264 56.083 56.329 0.029 0.000 1.482 38 c CB 2.002 44.507 42.510 -0.008 0.000 1.897 38 c HN 1.124 nan 8.230 nan 0.000 0.469 39 R N -0.653 119.991 120.500 0.240 0.000 3.651 39 R HA -0.133 4.206 4.340 -0.003 0.000 0.292 39 R C 0.337 176.855 176.300 0.365 0.000 1.161 39 R CA 1.130 57.386 56.100 0.260 0.000 0.787 39 R CB -2.564 27.896 30.300 0.267 0.000 1.249 39 R HN 1.803 nan 8.270 nan 0.000 0.476 40 A N 1.280 124.302 122.820 0.338 0.000 2.565 40 A HA 0.193 4.511 4.320 -0.003 0.000 0.237 40 A C 0.846 178.450 177.584 0.033 0.000 1.053 40 A CA 0.523 52.636 52.037 0.126 0.000 0.755 40 A CB 0.388 19.257 19.000 -0.218 0.000 0.980 40 A HN 0.300 nan 8.150 nan 0.000 0.506 41 K N 0.945 121.355 120.400 0.016 0.000 2.179 41 K HA 0.323 4.642 4.320 -0.003 0.000 0.238 41 K C 0.964 177.425 176.600 -0.231 0.000 1.033 41 K CA -0.686 55.530 56.287 -0.119 0.000 0.926 41 K CB 0.694 33.124 32.500 -0.115 0.000 1.151 41 K HN 0.666 nan 8.250 nan 0.000 0.492 42 R N 0.429 120.713 120.500 -0.361 0.000 2.193 42 R HA -0.035 4.303 4.340 -0.003 0.000 0.213 42 R C 0.629 176.580 176.300 -0.581 0.000 1.055 42 R CA 0.429 56.108 56.100 -0.702 0.000 0.995 42 R CB -0.137 29.305 30.300 -1.429 0.000 0.893 42 R HN 0.366 nan 8.270 nan 0.000 0.459 43 N N 2.052 120.674 118.700 -0.131 0.000 3.178 43 N HA -0.040 4.699 4.740 -0.003 0.000 0.300 43 N C -1.373 174.174 175.510 0.063 0.000 1.242 43 N CA 0.144 53.299 53.050 0.174 0.000 1.192 43 N CB -0.268 38.436 38.487 0.361 0.000 1.463 43 N HN 0.069 nan 8.380 nan 0.000 0.539 44 N N 2.352 120.859 118.700 -0.322 0.000 2.752 44 N HA 0.171 4.909 4.740 -0.003 0.000 0.268 44 N C -1.968 173.310 175.510 -0.386 0.000 1.190 44 N CA -0.253 52.759 53.050 -0.064 0.000 0.897 44 N CB 0.051 38.477 38.487 -0.101 0.000 1.515 44 N HN -0.025 nan 8.380 nan 0.000 0.567 45 F N 1.589 121.689 119.950 0.251 0.000 2.563 45 F HA 0.483 5.009 4.527 -0.002 0.000 0.316 45 F C 1.614 177.531 175.800 0.194 0.000 1.076 45 F CA -0.766 57.345 58.000 0.184 0.000 0.921 45 F CB 2.230 41.348 39.000 0.196 0.000 1.209 45 F HN 0.234 nan 8.300 nan 0.000 0.462 46 K N 0.355 120.928 120.400 0.288 0.000 2.418 46 K HA 0.092 4.410 4.320 -0.003 0.000 0.195 46 K C 0.055 176.793 176.600 0.229 0.000 1.035 46 K CA 0.525 56.941 56.287 0.215 0.000 1.003 46 K CB 0.175 32.751 32.500 0.126 0.000 0.793 46 K HN 0.620 nan 8.250 nan 0.000 0.494 47 S N -2.061 113.731 115.700 0.154 0.000 2.579 47 S HA 0.543 5.011 4.470 -0.003 0.000 0.272 47 S C 0.557 174.842 174.600 -0.526 0.000 1.141 47 S CA -0.573 57.547 58.200 -0.133 0.000 0.843 47 S CB 1.782 64.934 63.200 -0.081 0.000 1.122 47 S HN -0.033 nan 8.310 nan 0.000 0.468 48 A N 1.152 123.343 122.820 -1.049 0.000 1.902 48 A HA -0.032 4.287 4.320 -0.003 0.000 0.217 48 A C 1.800 179.143 177.584 -0.402 0.000 1.181 48 A CA 2.056 53.571 52.037 -0.870 0.000 0.623 48 A CB -1.260 17.332 19.000 -0.681 0.000 0.818 48 A HN 0.893 nan 8.150 nan 0.000 0.443 49 E N 0.579 120.611 120.200 -0.281 0.000 2.058 49 E HA -0.166 4.182 4.350 -0.003 0.000 0.194 49 E C 1.610 178.104 176.600 -0.176 0.000 0.997 49 E CA 1.477 57.770 56.400 -0.180 0.000 0.801 49 E CB -0.314 29.316 29.700 -0.116 0.000 0.746 49 E HN 0.571 nan 8.360 nan 0.000 0.450 50 D N -0.392 119.923 120.400 -0.143 0.000 2.117 50 D HA -0.163 4.475 4.640 -0.003 0.000 0.197 50 D C 1.993 178.054 176.300 -0.399 0.000 0.987 50 D CA 1.013 54.964 54.000 -0.083 0.000 0.829 50 D CB -0.650 40.233 40.800 0.139 0.000 0.961 50 D HN 0.247 nan 8.370 nan 0.000 0.460 51 c N 0.527 118.716 118.600 -0.685 0.000 2.432 51 c HA -0.109 4.459 4.570 -0.003 0.000 0.277 51 c C 2.564 176.241 174.090 -0.689 0.000 1.249 51 c CA 0.561 56.102 56.329 -1.313 0.000 1.725 51 c CB -0.892 41.217 42.510 -0.668 0.000 2.028 51 c HN 0.247 nan 8.230 nan 0.000 0.477 52 M N 0.237 119.611 119.600 -0.376 0.000 2.175 52 M HA -0.056 4.423 4.480 -0.003 0.000 0.264 52 M C 2.309 178.469 176.300 -0.233 0.000 1.063 52 M CA 1.405 56.562 55.300 -0.240 0.000 1.119 52 M CB -1.452 31.060 32.600 -0.147 0.000 1.377 52 M HN 0.517 nan 8.290 nan 0.000 0.415 53 R N -0.197 120.176 120.500 -0.211 0.000 2.096 53 R HA -0.109 4.229 4.340 -0.003 0.000 0.235 53 R C 1.887 178.098 176.300 -0.148 0.000 1.127 53 R CA 1.898 57.913 56.100 -0.143 0.000 0.968 53 R CB -0.012 30.232 30.300 -0.092 0.000 0.861 53 R HN 0.275 nan 8.270 nan 0.000 0.440 54 T N -1.129 113.310 114.554 -0.191 0.000 2.894 54 T HA -0.036 4.313 4.350 -0.003 0.000 0.258 54 T C 1.543 176.112 174.700 -0.219 0.000 1.043 54 T CA 1.105 63.148 62.100 -0.096 0.000 1.141 54 T CB 0.102 69.051 68.868 0.135 0.000 0.873 54 T HN 0.365 nan 8.240 nan 0.000 0.449 55 c N 0.571 118.926 118.600 -0.407 0.000 3.230 55 c HA 0.485 5.053 4.570 -0.003 0.000 0.300 55 c C 2.389 175.948 174.090 -0.885 0.000 1.292 55 c CA -0.520 55.404 56.329 -0.675 0.000 1.707 55 c CB -0.318 41.672 42.510 -0.867 0.000 2.181 55 c HN 0.645 nan 8.230 nan 0.000 0.655 56 G N -0.443 108.040 108.800 -0.528 0.000 3.192 56 G HA2 0.429 4.388 3.960 -0.003 0.000 0.239 56 G HA3 0.429 4.388 3.960 -0.003 0.000 0.239 56 G C 1.130 175.938 174.900 -0.153 0.000 1.084 56 G CA 0.737 45.666 45.100 -0.284 0.000 0.784 56 G HN 0.792 nan 8.290 nan 0.000 0.540 57 G N -0.712 107.986 108.800 -0.169 0.000 2.136 57 G HA2 0.124 4.082 3.960 -0.003 0.000 0.242 57 G HA3 0.124 4.082 3.960 -0.003 0.000 0.242 57 G C 0.619 175.469 174.900 -0.082 0.000 0.989 57 G CA 0.370 45.404 45.100 -0.109 0.000 0.682 57 G HN 1.272 nan 8.290 nan 0.000 0.522 58 A N 0.000 122.764 122.820 -0.093 0.000 2.254 58 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 58 A CA 0.000 51.992 52.037 -0.074 0.000 0.836 58 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486