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 2fi4_1_I DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPSKARIIR 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 0.000 176.307 176.300 0.012 0.000 0.893 1 R CA 0.000 56.108 56.100 0.014 0.000 0.921 1 R CB 0.000 30.315 30.300 0.025 0.000 0.687 2 P HA 0.128 nan 4.420 nan 0.000 0.267 2 P C -1.263 176.053 177.300 0.027 0.000 1.205 2 P CA -0.038 63.078 63.100 0.026 0.000 0.765 2 P CB 0.497 32.220 31.700 0.039 0.000 0.828 3 D N 2.060 122.455 120.400 -0.008 0.000 2.325 3 D HA 0.013 4.653 4.640 -0.000 0.000 0.251 3 D C 0.772 177.057 176.300 -0.025 0.000 1.196 3 D CA -0.511 53.436 54.000 -0.088 0.000 0.866 3 D CB 0.280 41.013 40.800 -0.112 0.000 1.101 3 D HN 0.287 nan 8.370 nan 0.000 0.476 4 F N 1.787 121.762 119.950 0.041 0.000 2.408 4 F HA -0.032 4.495 4.527 -0.000 0.000 0.300 4 F C 1.813 177.672 175.800 0.098 0.000 1.090 4 F CA -0.182 57.846 58.000 0.048 0.000 1.427 4 F CB -1.147 37.870 39.000 0.028 0.000 1.070 4 F HN 0.276 nan 8.300 nan 0.000 0.549 5 c N 1.186 119.751 118.600 -0.059 0.000 2.456 5 c HA 0.079 4.649 4.570 -0.000 0.000 0.279 5 c C 2.489 176.734 174.090 0.257 0.000 1.427 5 c CA 0.371 56.777 56.329 0.128 0.000 1.778 5 c CB -1.467 40.966 42.510 -0.129 0.000 1.842 5 c HN 0.585 nan 8.230 nan 0.000 0.531 6 L N 0.164 121.484 121.223 0.161 0.000 2.607 6 L HA 0.138 4.478 4.340 -0.000 0.000 0.228 6 L C 0.595 177.548 176.870 0.138 0.000 1.123 6 L CA 0.391 55.328 54.840 0.161 0.000 0.890 6 L CB -0.399 41.718 42.059 0.097 0.000 1.103 6 L HN 0.303 nan 8.230 nan 0.000 0.468 7 E N 1.386 121.675 120.200 0.147 0.000 2.331 7 E HA 0.255 4.605 4.350 -0.000 0.000 0.272 7 E C -2.135 174.502 176.600 0.062 0.000 1.036 7 E CA -1.963 54.492 56.400 0.091 0.000 0.864 7 E CB 0.510 30.260 29.700 0.084 0.000 1.035 7 E HN -0.062 nan 8.360 nan 0.000 0.408 8 P HA 0.078 nan 4.420 nan 0.000 0.269 8 P C -2.326 174.821 177.300 -0.255 0.000 1.215 8 P CA -0.852 62.181 63.100 -0.111 0.000 0.780 8 P CB -0.209 31.441 31.700 -0.085 0.000 0.898 9 P HA -0.005 nan 4.420 nan 0.000 0.268 9 P C -1.368 175.653 177.300 -0.465 0.000 1.205 9 P CA 0.339 62.842 63.100 -0.995 0.000 0.771 9 P CB 0.270 30.732 31.700 -2.064 0.000 0.858 10 Y N 1.755 121.830 120.300 -0.375 0.000 2.345 10 Y HA 0.204 4.754 4.550 -0.000 0.000 0.331 10 Y C 1.310 177.361 175.900 0.251 0.000 0.959 10 Y CA -0.152 57.921 58.100 -0.044 0.000 1.204 10 Y CB 1.293 39.745 38.460 -0.014 0.000 1.135 10 Y HN 0.272 nan 8.280 nan 0.000 0.477 11 T N 3.904 118.361 114.554 -0.163 0.000 2.812 11 T HA 0.222 4.572 4.350 -0.000 0.000 0.264 11 T C 0.718 175.221 174.700 -0.327 0.000 1.042 11 T CA 1.375 63.443 62.100 -0.054 0.000 1.140 11 T CB -0.651 68.172 68.868 -0.074 0.000 0.870 11 T HN 1.138 nan 8.240 nan 0.000 0.445 12 G N 1.367 109.611 108.800 -0.928 0.000 2.756 12 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.678 12 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.678 12 G C -2.096 172.624 174.900 -0.300 0.000 1.349 12 G CA -0.291 44.403 45.100 -0.676 0.000 0.847 12 G HN 0.124 nan 8.290 nan 0.000 0.548 13 P HA 0.051 nan 4.420 nan 0.000 0.224 13 P C 1.242 178.484 177.300 -0.098 0.000 1.157 13 P CA 1.319 64.370 63.100 -0.083 0.000 0.799 13 P CB -0.143 31.547 31.700 -0.016 0.000 0.809 14 S N 0.548 116.172 115.700 -0.127 0.000 2.584 14 S HA 0.179 4.649 4.470 -0.000 0.000 0.270 14 S C 0.565 175.070 174.600 -0.157 0.000 1.346 14 S CA -0.463 57.655 58.200 -0.137 0.000 1.018 14 S CB 0.623 63.728 63.200 -0.158 0.000 0.899 14 S HN 0.008 nan 8.310 nan 0.000 0.542 15 K N 0.900 121.225 120.400 -0.125 0.000 2.675 15 K HA 0.366 4.686 4.320 -0.000 0.000 0.213 15 K C 0.341 176.872 176.600 -0.116 0.000 1.074 15 K CA -0.231 55.989 56.287 -0.112 0.000 1.172 15 K CB 0.199 32.652 32.500 -0.078 0.000 0.927 15 K HN 0.679 nan 8.250 nan 0.000 0.471 16 A N 1.248 123.974 122.820 -0.156 0.000 2.257 16 A HA 0.406 4.726 4.320 -0.000 0.000 0.289 16 A C 0.014 177.515 177.584 -0.138 0.000 1.095 16 A CA -0.484 51.470 52.037 -0.139 0.000 0.836 16 A CB 0.560 19.461 19.000 -0.164 0.000 1.111 16 A HN 0.235 nan 8.150 nan 0.000 0.497 17 R N 1.348 121.785 120.500 -0.105 0.000 2.564 17 R HA 0.386 4.726 4.340 -0.000 0.000 0.282 17 R C -1.627 174.622 176.300 -0.085 0.000 1.573 17 R CA -0.092 55.952 56.100 -0.093 0.000 1.588 17 R CB -0.331 29.930 30.300 -0.066 0.000 1.154 17 R HN 0.688 nan 8.270 nan 0.000 0.606 18 I N 4.521 125.031 120.570 -0.100 0.000 2.336 18 I HA 0.324 4.494 4.170 -0.000 0.000 0.292 18 I C 0.609 176.663 176.117 -0.106 0.000 0.991 18 I CA -0.720 60.543 61.300 -0.061 0.000 1.227 18 I CB 1.728 39.729 38.000 0.002 0.000 1.366 18 I HN 0.235 nan 8.210 nan 0.000 0.466 19 I N 7.094 127.604 120.570 -0.100 0.000 2.396 19 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 19 I C 0.359 176.367 176.117 -0.180 0.000 1.056 19 I CA -0.159 61.039 61.300 -0.169 0.000 1.365 19 I CB 0.058 37.985 38.000 -0.121 0.000 1.407 19 I HN 0.496 nan 8.210 nan 0.000 0.509 20 R N 4.898 125.182 120.500 -0.360 0.000 2.930 20 R HA 0.558 4.898 4.340 -0.000 0.000 0.257 20 R C -1.383 174.888 176.300 -0.048 0.000 1.107 20 R CA -1.131 54.850 56.100 -0.198 0.000 0.999 20 R CB 1.745 31.826 30.300 -0.366 0.000 1.209 20 R HN 0.310 nan 8.270 nan 0.000 0.486 21 Y N 0.452 120.967 120.300 0.358 0.000 2.446 21 Y HA 0.492 5.042 4.550 -0.000 0.000 0.338 21 Y C 0.069 176.452 175.900 0.804 0.000 1.055 21 Y CA -0.706 57.708 58.100 0.522 0.000 1.101 21 Y CB 1.416 40.079 38.460 0.338 0.000 1.221 21 Y HN 0.482 nan 8.280 nan 0.000 0.460 22 F N 0.356 120.681 119.950 0.625 0.000 2.599 22 F HA 0.544 5.071 4.527 -0.000 0.000 0.311 22 F C -1.805 174.221 175.800 0.378 0.000 1.076 22 F CA -1.861 56.409 58.000 0.451 0.000 0.937 22 F CB 1.048 40.052 39.000 0.006 0.000 1.282 22 F HN 0.445 nan 8.300 nan 0.000 0.460 23 Y N 3.445 123.871 120.300 0.210 0.000 2.393 23 Y HA 0.300 4.850 4.550 -0.000 0.000 0.338 23 Y C -0.184 175.671 175.900 -0.075 0.000 1.029 23 Y CA -0.231 57.859 58.100 -0.017 0.000 1.239 23 Y CB 0.422 38.933 38.460 0.085 0.000 1.170 23 Y HN 0.770 nan 8.280 nan 0.000 0.515 24 N N 5.321 123.499 118.700 -0.870 0.000 2.558 24 N HA 0.188 4.928 4.740 -0.000 0.000 0.233 24 N C 0.437 175.539 175.510 -0.680 0.000 1.038 24 N CA 0.405 53.133 53.050 -0.537 0.000 0.934 24 N CB 1.105 39.305 38.487 -0.479 0.000 1.175 24 N HN 0.902 nan 8.380 nan 0.000 0.512 25 A N 4.181 126.759 122.820 -0.403 0.000 1.940 25 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 25 A C 2.073 179.590 177.584 -0.112 0.000 1.176 25 A CA 1.385 53.313 52.037 -0.181 0.000 0.631 25 A CB -0.335 18.733 19.000 0.114 0.000 0.814 25 A HN 0.723 nan 8.150 nan 0.000 0.446 26 K N -0.491 119.860 120.400 -0.081 0.000 2.057 26 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 26 K C 1.856 178.416 176.600 -0.068 0.000 1.049 26 K CA 1.265 57.526 56.287 -0.044 0.000 0.931 26 K CB -0.251 32.241 32.500 -0.014 0.000 0.714 26 K HN 0.384 nan 8.250 nan 0.000 0.440 27 A N -0.052 122.695 122.820 -0.121 0.000 2.195 27 A HA 0.222 4.542 4.320 -0.000 0.000 0.210 27 A C 1.189 178.689 177.584 -0.140 0.000 1.165 27 A CA 0.718 52.686 52.037 -0.115 0.000 0.806 27 A CB -0.119 18.810 19.000 -0.118 0.000 0.847 27 A HN 0.514 nan 8.150 nan 0.000 0.482 28 G N -0.293 108.376 108.800 -0.217 0.000 2.221 28 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.265 28 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.265 28 G C -0.028 174.785 174.900 -0.144 0.000 1.041 28 G CA 0.751 45.763 45.100 -0.147 0.000 0.807 28 G HN 1.681 nan 8.290 nan 0.000 0.502 29 L N -3.878 117.139 121.223 -0.342 0.000 2.622 29 L HA 0.755 5.094 4.340 -0.000 0.000 0.258 29 L C -0.154 176.551 176.870 -0.275 0.000 0.996 29 L CA -1.449 53.283 54.840 -0.180 0.000 0.858 29 L CB 1.073 43.073 42.059 -0.098 0.000 1.449 29 L HN 0.044 nan 8.230 nan 0.000 0.411 30 c N 1.929 120.490 118.600 -0.066 0.000 2.566 30 c HA 0.480 5.050 4.570 -0.000 0.000 0.393 30 c C 0.398 174.481 174.090 -0.012 0.000 1.309 30 c CA 0.141 56.458 56.329 -0.020 0.000 1.801 30 c CB 0.226 42.789 42.510 0.088 0.000 2.493 30 c HN 0.820 nan 8.230 nan 0.000 0.575 31 Q N 2.090 121.743 119.800 -0.245 0.000 2.359 31 Q HA 0.603 4.943 4.340 -0.000 0.000 0.275 31 Q C -0.056 175.945 176.000 0.001 0.000 1.082 31 Q CA -0.377 55.312 55.803 -0.190 0.000 0.849 31 Q CB 1.648 30.126 28.738 -0.434 0.000 1.377 31 Q HN 0.784 nan 8.270 nan 0.000 0.452 32 T N -0.131 114.423 114.554 0.000 0.000 2.922 32 T HA 0.677 5.027 4.350 -0.000 0.000 0.285 32 T C -0.352 174.562 174.700 0.356 0.000 1.005 32 T CA -0.521 61.543 62.100 -0.060 0.000 1.061 32 T CB 0.492 69.204 68.868 -0.259 0.000 1.007 32 T HN 0.531 nan 8.240 nan 0.000 0.502 33 F N -0.951 119.047 119.950 0.081 0.000 2.741 33 F HA 0.688 5.215 4.527 -0.000 0.000 0.313 33 F C -1.857 173.961 175.800 0.031 0.000 1.153 33 F CA -1.693 56.350 58.000 0.070 0.000 0.931 33 F CB 0.890 39.902 39.000 0.020 0.000 1.335 33 F HN 0.438 nan 8.300 nan 0.000 0.460 34 V N 2.965 122.846 119.914 -0.055 0.000 2.406 34 V HA 0.202 4.322 4.120 -0.000 0.000 0.272 34 V C -1.049 174.939 176.094 -0.177 0.000 1.043 34 V CA -0.404 61.795 62.300 -0.168 0.000 0.915 34 V CB 0.640 32.437 31.823 -0.043 0.000 0.988 34 V HN 0.699 nan 8.190 nan 0.000 0.466 35 Y N 3.666 123.694 120.300 -0.454 0.000 2.330 35 Y HA 0.611 5.161 4.550 -0.000 0.000 0.336 35 Y C 1.137 176.943 175.900 -0.156 0.000 1.036 35 Y CA -0.991 56.938 58.100 -0.284 0.000 1.125 35 Y CB 1.910 40.163 38.460 -0.346 0.000 1.194 35 Y HN 0.602 nan 8.280 nan 0.000 0.469 36 G N 2.181 110.665 108.800 -0.525 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 1.020 175.509 174.900 -0.685 0.000 1.136 36 G CA 0.475 45.274 45.100 -0.502 0.000 0.789 36 G HN 1.621 nan 8.290 nan 0.000 0.536 37 G N -2.260 105.680 108.800 -1.433 0.000 2.253 37 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.209 37 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.209 37 G C 0.065 174.685 174.900 -0.467 0.000 0.997 37 G CA 0.071 44.644 45.100 -0.878 0.000 0.640 37 G HN 0.678 nan 8.290 nan 0.000 0.496 38 C N -1.008 118.066 119.300 -0.376 0.000 3.090 38 C HA 0.904 5.364 4.460 -0.000 0.000 0.305 38 C C 1.248 176.373 174.990 0.225 0.000 1.292 38 C CA 0.733 59.771 59.018 0.032 0.000 1.482 38 C CB 1.331 29.065 27.740 -0.010 0.000 1.897 38 C HN 2.040 nan 8.230 nan 0.000 0.469 39 R N -0.550 120.095 120.500 0.241 0.000 3.525 39 R HA 0.038 4.378 4.340 -0.000 0.000 0.276 39 R C 0.210 176.733 176.300 0.372 0.000 1.116 39 R CA 1.638 57.897 56.100 0.264 0.000 0.745 39 R CB -2.407 28.063 30.300 0.284 0.000 1.185 39 R HN 2.412 nan 8.270 nan 0.000 0.454 40 A N 0.723 123.750 122.820 0.345 0.000 2.540 40 A HA 0.466 4.786 4.320 -0.000 0.000 0.239 40 A C 0.774 178.374 177.584 0.025 0.000 1.061 40 A CA 0.673 52.799 52.037 0.150 0.000 0.758 40 A CB 0.355 19.201 19.000 -0.256 0.000 0.991 40 A HN 0.731 nan 8.150 nan 0.000 0.502 41 K N 0.830 121.237 120.400 0.011 0.000 2.179 41 K HA 0.296 4.616 4.320 -0.000 0.000 0.238 41 K C 0.979 177.448 176.600 -0.218 0.000 1.033 41 K CA -0.682 55.536 56.287 -0.116 0.000 0.926 41 K CB 0.651 33.085 32.500 -0.111 0.000 1.151 41 K HN 0.676 nan 8.250 nan 0.000 0.492 42 R N 0.470 120.778 120.500 -0.319 0.000 2.193 42 R HA -0.046 4.294 4.340 -0.000 0.000 0.213 42 R C 0.668 176.703 176.300 -0.443 0.000 1.055 42 R CA 0.486 56.244 56.100 -0.569 0.000 0.995 42 R CB -0.134 29.436 30.300 -1.216 0.000 0.893 42 R HN 0.349 nan 8.270 nan 0.000 0.459 43 N N 1.897 120.540 118.700 -0.095 0.000 3.245 43 N HA -0.032 4.708 4.740 -0.000 0.000 0.296 43 N C -1.397 174.087 175.510 -0.044 0.000 1.254 43 N CA 0.053 53.170 53.050 0.112 0.000 1.190 43 N CB -0.239 38.438 38.487 0.317 0.000 1.460 43 N HN 0.057 nan 8.380 nan 0.000 0.538 44 N N 2.005 120.406 118.700 -0.497 0.000 2.572 44 N HA 0.202 4.942 4.740 -0.000 0.000 0.287 44 N C -1.895 173.282 175.510 -0.555 0.000 1.136 44 N CA -0.237 52.708 53.050 -0.176 0.000 0.900 44 N CB 0.251 38.639 38.487 -0.166 0.000 1.484 44 N HN -0.034 nan 8.380 nan 0.000 0.526 45 F N 1.493 121.602 119.950 0.264 0.000 2.577 45 F HA 0.494 5.020 4.527 -0.000 0.000 0.318 45 F C 1.655 177.580 175.800 0.208 0.000 1.065 45 F CA -0.805 57.311 58.000 0.193 0.000 0.929 45 F CB 2.111 41.230 39.000 0.198 0.000 1.237 45 F HN 0.224 nan 8.300 nan 0.000 0.468 46 K N 0.242 120.829 120.400 0.312 0.000 2.366 46 K HA 0.076 4.396 4.320 -0.000 0.000 0.198 46 K C 0.130 176.882 176.600 0.253 0.000 1.044 46 K CA 0.682 57.108 56.287 0.232 0.000 0.973 46 K CB 0.146 32.730 32.500 0.140 0.000 0.767 46 K HN 0.641 nan 8.250 nan 0.000 0.475 47 S N -2.028 113.769 115.700 0.161 0.000 2.607 47 S HA 0.540 5.010 4.470 -0.000 0.000 0.273 47 S C 0.505 174.764 174.600 -0.569 0.000 1.148 47 S CA -0.563 57.546 58.200 -0.151 0.000 0.833 47 S CB 1.815 64.963 63.200 -0.088 0.000 1.130 47 S HN -0.023 nan 8.310 nan 0.000 0.470 48 A N 0.864 123.048 122.820 -1.059 0.000 1.972 48 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 48 A C 1.766 179.112 177.584 -0.397 0.000 1.169 48 A CA 1.820 53.330 52.037 -0.878 0.000 0.635 48 A CB -1.113 17.491 19.000 -0.661 0.000 0.810 48 A HN 0.875 nan 8.150 nan 0.000 0.446 49 E N 0.519 120.548 120.200 -0.285 0.000 2.077 49 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 49 E C 1.519 178.006 176.600 -0.188 0.000 0.989 49 E CA 1.391 57.680 56.400 -0.185 0.000 0.800 49 E CB -0.231 29.397 29.700 -0.120 0.000 0.746 49 E HN 0.546 nan 8.360 nan 0.000 0.452 50 D N -0.405 119.894 120.400 -0.168 0.000 2.117 50 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 50 D C 1.970 177.979 176.300 -0.486 0.000 0.987 50 D CA 0.890 54.805 54.000 -0.141 0.000 0.829 50 D CB -0.620 40.229 40.800 0.081 0.000 0.961 50 D HN 0.236 nan 8.370 nan 0.000 0.460 51 c N 0.450 118.644 118.600 -0.677 0.000 2.432 51 c HA -0.094 4.476 4.570 -0.000 0.000 0.277 51 c C 2.700 176.410 174.090 -0.634 0.000 1.249 51 c CA 0.645 56.276 56.329 -1.164 0.000 1.725 51 c CB -1.064 41.177 42.510 -0.448 0.000 2.028 51 c HN 0.284 nan 8.230 nan 0.000 0.477 52 M N -0.179 119.212 119.600 -0.349 0.000 2.175 52 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 52 M C 2.527 178.689 176.300 -0.229 0.000 1.063 52 M CA 1.711 56.875 55.300 -0.226 0.000 1.119 52 M CB -0.678 31.834 32.600 -0.146 0.000 1.377 52 M HN 0.441 nan 8.290 nan 0.000 0.415 53 R N -0.125 120.242 120.500 -0.222 0.000 2.096 53 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 53 R C 1.694 177.902 176.300 -0.154 0.000 1.127 53 R CA 1.834 57.841 56.100 -0.155 0.000 0.968 53 R CB -0.070 30.164 30.300 -0.111 0.000 0.861 53 R HN 0.285 nan 8.270 nan 0.000 0.440 54 T N -1.319 113.105 114.554 -0.216 0.000 2.976 54 T HA 0.002 4.352 4.350 -0.000 0.000 0.257 54 T C 1.455 176.049 174.700 -0.176 0.000 1.051 54 T CA 0.814 62.850 62.100 -0.107 0.000 1.141 54 T CB 0.200 69.111 68.868 0.072 0.000 0.881 54 T HN 0.324 nan 8.240 nan 0.000 0.461 55 c N 1.614 120.020 118.600 -0.323 0.000 3.336 55 c HA 0.490 5.060 4.570 -0.000 0.000 0.291 55 c C 1.635 175.280 174.090 -0.742 0.000 1.363 55 c CA -1.513 54.529 56.329 -0.477 0.000 1.737 55 c CB -0.852 41.439 42.510 -0.365 0.000 2.274 55 c HN 0.578 nan 8.230 nan 0.000 0.663 56 G N 0.162 108.689 108.800 -0.455 0.000 2.272 56 G HA2 0.386 4.346 3.960 -0.000 0.000 0.247 56 G HA3 0.386 4.346 3.960 -0.000 0.000 0.247 56 G C 1.082 175.796 174.900 -0.310 0.000 1.272 56 G CA 1.012 45.909 45.100 -0.339 0.000 0.921 56 G HN 1.160 nan 8.290 nan 0.000 0.495 57 G N 0.556 109.212 108.800 -0.241 0.000 2.157 57 G HA2 0.142 4.102 3.960 -0.000 0.000 0.248 57 G HA3 0.142 4.102 3.960 -0.000 0.000 0.248 57 G C 0.762 175.563 174.900 -0.165 0.000 0.979 57 G CA 0.659 45.677 45.100 -0.137 0.000 0.650 57 G HN 1.812 nan 8.290 nan 0.000 0.529 58 A N 0.000 122.611 122.820 -0.348 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 51.899 52.037 -0.230 0.000 0.836 58 A CB 0.000 18.752 19.000 -0.414 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486