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 3fev_1_C DATA FIRST_RESID 1 DATA SEQUENCE LTcVTSKSIF GITTENcPDG QNLcFKRWQY ISPRMYDFTR GcAATcPKAE DATA SEQUENCE YRDVINccGT DKcNK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.866 176.870 -0.006 0.000 1.165 1 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1 L CB 0.000 42.062 42.059 0.004 0.000 0.961 2 T N 3.331 117.879 114.554 -0.011 0.000 2.807 2 T HA 0.724 5.074 4.350 0.001 0.000 0.279 2 T C -0.832 173.849 174.700 -0.031 0.000 0.993 2 T CA -0.272 61.816 62.100 -0.020 0.000 0.970 2 T CB 0.911 69.768 68.868 -0.018 0.000 0.950 2 T HN 0.682 nan 8.240 nan 0.000 0.441 3 c N 2.316 120.887 118.600 -0.048 0.000 2.614 3 c HA 0.664 5.234 4.570 0.001 0.000 0.320 3 c C 0.452 174.483 174.090 -0.100 0.000 1.200 3 c CA -0.966 55.315 56.329 -0.080 0.000 1.700 3 c CB 1.355 43.800 42.510 -0.108 0.000 2.275 3 c HN 0.696 nan 8.230 nan 0.000 0.492 4 V N 2.569 122.412 119.914 -0.119 0.000 2.637 4 V HA 0.259 4.379 4.120 0.001 0.000 0.296 4 V C 1.351 177.327 176.094 -0.196 0.000 1.046 4 V CA 0.844 63.069 62.300 -0.125 0.000 1.066 4 V CB 1.221 32.981 31.823 -0.104 0.000 0.968 4 V HN 1.163 nan 8.190 nan 0.000 0.483 5 T N -0.556 113.900 114.554 -0.163 0.000 2.969 5 T HA 0.254 4.604 4.350 0.001 0.000 0.250 5 T C 0.571 175.168 174.700 -0.172 0.000 1.021 5 T CA 0.437 62.419 62.100 -0.198 0.000 1.003 5 T CB 0.506 69.291 68.868 -0.139 0.000 1.040 5 T HN 0.629 nan 8.240 nan 0.000 0.492 6 S N -0.001 115.633 115.700 -0.110 0.000 2.565 6 S HA 0.600 5.071 4.470 0.001 0.000 0.269 6 S C -2.220 172.366 174.600 -0.023 0.000 1.153 6 S CA -0.850 57.309 58.200 -0.069 0.000 0.835 6 S CB 1.985 65.160 63.200 -0.042 0.000 1.122 6 S HN 0.526 nan 8.310 nan 0.000 0.462 7 K N 1.470 121.879 120.400 0.014 0.000 2.535 7 K HA 0.669 4.989 4.320 0.001 0.000 0.251 7 K C -1.251 175.386 176.600 0.061 0.000 0.942 7 K CA -0.360 55.948 56.287 0.035 0.000 0.798 7 K CB 1.577 34.097 32.500 0.032 0.000 1.267 7 K HN 0.871 nan 8.250 nan 0.000 0.434 8 S N 2.536 118.278 115.700 0.069 0.000 2.688 8 S HA 0.284 4.755 4.470 0.001 0.000 0.275 8 S C 1.191 175.794 174.600 0.005 0.000 1.175 8 S CA -0.666 57.575 58.200 0.069 0.000 0.818 8 S CB 0.200 63.503 63.200 0.172 0.000 1.157 8 S HN 0.729 nan 8.310 nan 0.000 0.482 9 I N -1.631 118.875 120.570 -0.108 0.000 2.530 9 I HA 0.006 4.176 4.170 0.001 0.000 0.257 9 I C 1.540 177.480 176.117 -0.294 0.000 1.179 9 I CA 1.456 62.606 61.300 -0.250 0.000 1.440 9 I CB -0.713 37.047 38.000 -0.401 0.000 1.087 9 I HN 0.507 nan 8.210 nan 0.000 0.440 10 F N 1.867 121.818 119.950 0.003 0.000 2.615 10 F HA 0.396 4.923 4.527 0.001 0.000 0.297 10 F C 1.621 177.420 175.800 -0.002 0.000 1.124 10 F CA 0.781 58.781 58.000 0.000 0.000 1.451 10 F CB 0.021 39.021 39.000 -0.000 0.000 1.103 10 F HN 0.402 nan 8.300 nan 0.000 0.569 11 G N 0.639 109.518 108.800 0.132 0.000 2.270 11 G HA2 0.134 4.094 3.960 0.001 0.000 0.268 11 G HA3 0.134 4.094 3.960 0.001 0.000 0.268 11 G C -1.601 173.335 174.900 0.061 0.000 1.312 11 G CA -0.572 44.574 45.100 0.078 0.000 1.050 11 G HN 0.240 nan 8.290 nan 0.000 0.474 12 I N -2.566 118.025 120.570 0.036 0.000 2.730 12 I HA 0.841 5.012 4.170 0.001 0.000 0.298 12 I C -0.426 175.693 176.117 0.004 0.000 1.089 12 I CA -0.944 60.366 61.300 0.016 0.000 1.041 12 I CB 2.429 40.429 38.000 0.001 0.000 1.235 12 I HN 0.501 nan 8.210 nan 0.000 0.423 13 T N 3.213 117.760 114.554 -0.011 0.000 2.824 13 T HA 0.618 4.968 4.350 0.001 0.000 0.280 13 T C 0.035 174.711 174.700 -0.041 0.000 0.995 13 T CA -0.425 61.661 62.100 -0.023 0.000 1.009 13 T CB 1.526 70.377 68.868 -0.027 0.000 0.955 13 T HN 0.893 nan 8.240 nan 0.000 0.452 14 T N 0.595 115.126 114.554 -0.037 0.000 2.907 14 T HA 0.749 5.099 4.350 0.001 0.000 0.290 14 T C -0.962 173.713 174.700 -0.043 0.000 1.066 14 T CA -1.002 61.070 62.100 -0.046 0.000 1.012 14 T CB 2.078 70.925 68.868 -0.035 0.000 1.184 14 T HN 0.492 nan 8.240 nan 0.000 0.522 15 E N 0.904 121.076 120.200 -0.046 0.000 2.275 15 E HA 0.289 4.639 4.350 0.001 0.000 0.270 15 E C -1.086 175.498 176.600 -0.027 0.000 0.882 15 E CA -0.906 55.474 56.400 -0.035 0.000 0.758 15 E CB 1.772 31.450 29.700 -0.038 0.000 1.195 15 E HN 0.615 nan 8.360 nan 0.000 0.419 16 N N 2.790 121.479 118.700 -0.017 0.000 2.401 16 N HA 0.075 4.815 4.740 0.001 0.000 0.255 16 N C -0.610 174.896 175.510 -0.007 0.000 1.110 16 N CA -0.181 52.862 53.050 -0.012 0.000 0.949 16 N CB 0.390 38.872 38.487 -0.009 0.000 1.110 16 N HN 0.441 nan 8.380 nan 0.000 0.490 17 c N 4.745 123.342 118.600 -0.004 0.000 2.679 17 c HA 0.187 4.758 4.570 0.001 0.000 0.417 17 c C -1.594 172.499 174.090 0.006 0.000 1.302 17 c CA -0.830 55.501 56.329 0.004 0.000 1.973 17 c CB -0.170 42.347 42.510 0.011 0.000 2.715 17 c HN 0.615 nan 8.230 nan 0.000 0.628 18 P HA 0.022 nan 4.420 nan 0.000 0.269 18 P C -0.025 177.280 177.300 0.008 0.000 1.217 18 P CA 0.056 63.161 63.100 0.008 0.000 0.783 18 P CB 0.331 32.037 31.700 0.010 0.000 0.898 19 D N 1.061 121.465 120.400 0.006 0.000 2.525 19 D HA -0.008 4.633 4.640 0.001 0.000 0.235 19 D C 1.365 177.669 176.300 0.007 0.000 1.137 19 D CA 1.981 55.984 54.000 0.006 0.000 0.868 19 D CB 0.155 40.957 40.800 0.004 0.000 1.180 19 D HN 0.697 nan 8.370 nan 0.000 0.465 20 G N 3.423 112.227 108.800 0.008 0.000 2.205 20 G HA2 -0.297 3.663 3.960 0.001 0.000 0.261 20 G HA3 -0.297 3.663 3.960 0.001 0.000 0.261 20 G C 0.254 175.161 174.900 0.012 0.000 0.980 20 G CA 0.252 45.357 45.100 0.008 0.000 0.632 20 G HN 0.610 nan 8.290 nan 0.000 0.533 21 Q N 0.560 120.370 119.800 0.016 0.000 2.466 21 Q HA 0.407 4.748 4.340 0.001 0.000 0.242 21 Q C -0.094 175.922 176.000 0.027 0.000 1.046 21 Q CA -0.503 55.316 55.803 0.026 0.000 0.841 21 Q CB 0.478 29.237 28.738 0.034 0.000 1.193 21 Q HN 0.291 nan 8.270 nan 0.000 0.508 22 N N 2.632 121.348 118.700 0.027 0.000 2.338 22 N HA 0.235 4.975 4.740 0.001 0.000 0.251 22 N C -0.729 174.800 175.510 0.032 0.000 1.199 22 N CA 0.199 53.264 53.050 0.025 0.000 0.879 22 N CB 1.047 39.544 38.487 0.018 0.000 1.159 22 N HN 0.396 nan 8.380 nan 0.000 0.514 23 L N 0.060 121.312 121.223 0.048 0.000 2.354 23 L HA 0.561 4.901 4.340 0.001 0.000 0.264 23 L C -0.367 176.552 176.870 0.082 0.000 1.008 23 L CA -0.854 54.024 54.840 0.063 0.000 0.819 23 L CB 2.437 44.543 42.059 0.079 0.000 1.339 23 L HN -0.077 nan 8.230 nan 0.000 0.420 24 c N 1.446 120.082 118.600 0.061 0.000 2.365 24 c HA 0.745 5.316 4.570 0.001 0.000 0.349 24 c C -0.246 173.900 174.090 0.093 0.000 1.191 24 c CA -0.715 55.628 56.329 0.024 0.000 2.114 24 c CB 0.665 43.148 42.510 -0.045 0.000 2.367 24 c HN 0.608 nan 8.230 nan 0.000 0.530 25 F N -0.184 119.732 119.950 -0.057 0.000 2.599 25 F HA 0.785 5.312 4.527 0.001 0.000 0.311 25 F C -0.888 174.828 175.800 -0.140 0.000 1.076 25 F CA -1.095 56.866 58.000 -0.066 0.000 0.937 25 F CB 1.144 40.108 39.000 -0.061 0.000 1.282 25 F HN 0.374 nan 8.300 nan 0.000 0.460 26 K N 2.584 122.991 120.400 0.011 0.000 2.345 26 K HA 0.550 4.870 4.320 0.001 0.000 0.255 26 K C -1.227 175.332 176.600 -0.069 0.000 0.934 26 K CA -1.131 54.997 56.287 -0.264 0.000 0.801 26 K CB 2.164 34.540 32.500 -0.206 0.000 1.137 26 K HN 0.547 nan 8.250 nan 0.000 0.424 27 R N 3.201 123.538 120.500 -0.271 0.000 2.515 27 R HA 0.248 4.588 4.340 0.001 0.000 0.291 27 R C -1.678 174.607 176.300 -0.027 0.000 1.046 27 R CA -0.418 55.703 56.100 0.034 0.000 0.914 27 R CB 0.991 31.387 30.300 0.160 0.000 1.191 27 R HN 0.730 nan 8.270 nan 0.000 0.435 28 W N 4.693 126.110 121.300 0.195 0.000 2.291 28 W HA 0.305 4.965 4.660 0.000 0.000 0.312 28 W C 0.358 176.991 176.519 0.191 0.000 1.061 28 W CA -0.599 56.832 57.345 0.142 0.000 1.296 28 W CB 1.310 30.583 29.460 -0.313 0.000 1.223 28 W HN 0.299 nan 8.180 nan 0.000 0.421 29 Q N 4.120 124.179 119.800 0.432 0.000 2.331 29 Q HA 0.087 4.427 4.340 0.001 0.000 0.257 29 Q C -1.033 175.258 176.000 0.486 0.000 0.957 29 Q CA -0.606 55.424 55.803 0.378 0.000 0.923 29 Q CB 1.101 29.975 28.738 0.228 0.000 1.212 29 Q HN 0.509 nan 8.270 nan 0.000 0.443 30 Y N 4.808 125.335 120.300 0.377 0.000 2.425 30 Y HA 0.265 4.816 4.550 0.001 0.000 0.331 30 Y C -0.717 175.281 175.900 0.164 0.000 1.157 30 Y CA 0.169 58.427 58.100 0.264 0.000 1.372 30 Y CB 0.517 39.093 38.460 0.193 0.000 1.253 30 Y HN 0.537 nan 8.280 nan 0.000 0.536 31 I N 5.615 125.791 120.570 -0.657 0.000 2.447 31 I HA 0.139 4.310 4.170 0.001 0.000 0.287 31 I C -0.416 175.181 176.117 -0.865 0.000 1.023 31 I CA -0.689 60.308 61.300 -0.505 0.000 1.083 31 I CB 1.813 39.687 38.000 -0.210 0.000 1.245 31 I HN 0.514 nan 8.210 nan 0.000 0.434 32 S N 7.347 122.723 115.700 -0.539 0.000 2.549 32 S HA 0.405 4.875 4.470 0.001 0.000 0.279 32 S C -2.080 172.431 174.600 -0.149 0.000 1.321 32 S CA -0.880 57.158 58.200 -0.269 0.000 1.054 32 S CB 0.439 63.671 63.200 0.052 0.000 0.899 32 S HN 0.415 nan 8.310 nan 0.000 0.497 33 P HA 0.406 nan 4.420 nan 0.000 0.288 33 P C -0.962 176.286 177.300 -0.087 0.000 1.267 33 P CA -0.544 62.546 63.100 -0.018 0.000 0.815 33 P CB 0.463 32.179 31.700 0.027 0.000 0.989 34 R N -0.471 120.038 120.500 0.015 0.000 3.264 34 R HA -0.176 4.165 4.340 0.001 0.000 0.251 34 R C -0.089 176.130 176.300 -0.135 0.000 0.971 34 R CA 0.513 56.615 56.100 0.002 0.000 0.658 34 R CB -2.015 28.288 30.300 0.004 0.000 1.095 34 R HN 0.593 nan 8.270 nan 0.000 0.443 35 M N 0.653 120.073 119.600 -0.301 0.000 2.378 35 M HA 0.403 4.884 4.480 0.001 0.000 0.289 35 M C -1.557 174.604 176.300 -0.232 0.000 1.136 35 M CA -0.795 54.372 55.300 -0.223 0.000 0.917 35 M CB 1.738 34.242 32.600 -0.160 0.000 1.669 35 M HN 0.053 nan 8.290 nan 0.000 0.461 36 Y N 1.849 122.218 120.300 0.116 0.000 2.328 36 Y HA 0.372 4.923 4.550 0.001 0.000 0.336 36 Y C -0.477 175.541 175.900 0.197 0.000 0.960 36 Y CA -1.035 57.196 58.100 0.218 0.000 1.134 36 Y CB 1.256 39.934 38.460 0.365 0.000 1.166 36 Y HN 0.526 nan 8.280 nan 0.000 0.464 37 D N 3.410 124.016 120.400 0.344 0.000 2.339 37 D HA 0.121 4.761 4.640 0.001 0.000 0.241 37 D C -1.290 175.163 176.300 0.255 0.000 1.183 37 D CA -0.122 54.019 54.000 0.235 0.000 0.859 37 D CB 0.077 40.964 40.800 0.145 0.000 1.067 37 D HN 0.236 nan 8.370 nan 0.000 0.484 38 F N 3.707 123.667 119.950 0.016 0.000 2.420 38 F HA 0.517 5.044 4.527 0.000 0.000 0.342 38 F C -0.164 175.542 175.800 -0.156 0.000 1.113 38 F CA -0.413 57.484 58.000 -0.172 0.000 1.059 38 F CB 1.237 40.088 39.000 -0.247 0.000 1.128 38 F HN 0.267 nan 8.300 nan 0.000 0.475 39 T N 3.639 117.701 114.554 -0.821 0.000 2.906 39 T HA 0.834 5.184 4.350 0.001 0.000 0.295 39 T C -0.990 173.128 174.700 -0.970 0.000 1.061 39 T CA -1.165 60.553 62.100 -0.637 0.000 1.000 39 T CB 2.163 70.946 68.868 -0.141 0.000 1.103 39 T HN 0.732 nan 8.240 nan 0.000 0.486 40 R N 0.183 120.179 120.500 -0.839 0.000 2.698 40 R HA 0.873 5.213 4.340 0.001 0.000 0.275 40 R C -0.123 175.556 176.300 -1.034 0.000 1.001 40 R CA -1.138 54.324 56.100 -1.065 0.000 0.896 40 R CB 2.334 32.201 30.300 -0.722 0.000 1.218 40 R HN 1.142 nan 8.270 nan 0.000 0.462 41 G N 0.389 108.293 108.800 -1.493 0.000 2.393 41 G HA2 0.330 4.291 3.960 0.001 0.000 0.264 41 G HA3 0.330 4.291 3.960 0.001 0.000 0.264 41 G C -1.361 173.302 174.900 -0.395 0.000 1.221 41 G CA -0.570 44.104 45.100 -0.710 0.000 0.912 41 G HN 0.615 nan 8.290 nan 0.000 0.483 42 c N 0.299 118.916 118.600 0.028 0.000 2.365 42 c HA 0.986 5.556 4.570 0.001 0.000 0.349 42 c C 0.722 174.997 174.090 0.309 0.000 1.191 42 c CA 0.601 57.015 56.329 0.141 0.000 2.114 42 c CB 0.463 43.012 42.510 0.065 0.000 2.367 42 c HN 1.364 nan 8.230 nan 0.000 0.530 43 A N 0.696 123.642 122.820 0.210 0.000 2.604 43 A HA 0.753 5.074 4.320 0.001 0.000 0.295 43 A C 0.131 177.746 177.584 0.053 0.000 1.067 43 A CA 0.258 52.361 52.037 0.111 0.000 0.683 43 A CB 0.499 19.538 19.000 0.066 0.000 1.281 43 A HN 1.197 nan 8.150 nan 0.000 0.407 44 A N 0.338 123.166 122.820 0.014 0.000 1.935 44 A HA 0.456 4.777 4.320 0.001 0.000 0.214 44 A C 1.232 178.819 177.584 0.004 0.000 1.178 44 A CA 2.167 54.209 52.037 0.009 0.000 0.640 44 A CB -0.372 18.627 19.000 -0.001 0.000 0.825 44 A HN 1.811 nan 8.150 nan 0.000 0.447 45 T N -5.365 109.182 114.554 -0.011 0.000 2.831 45 T HA 0.447 4.798 4.350 0.001 0.000 0.287 45 T C -0.806 173.880 174.700 -0.023 0.000 1.070 45 T CA -0.544 61.549 62.100 -0.011 0.000 1.010 45 T CB 1.371 70.230 68.868 -0.015 0.000 1.264 45 T HN 0.218 nan 8.240 nan 0.000 0.532 46 c N 3.053 121.646 118.600 -0.011 0.000 2.621 46 c HA 0.574 5.144 4.570 0.001 0.000 0.272 46 c C -2.491 171.591 174.090 -0.012 0.000 1.119 46 c CA -1.583 54.740 56.329 -0.010 0.000 1.593 46 c CB -1.490 41.036 42.510 0.027 0.000 1.749 46 c HN 0.710 nan 8.230 nan 0.000 0.420 47 P HA 0.199 nan 4.420 nan 0.000 0.269 47 P C -0.603 176.698 177.300 0.001 0.000 1.215 47 P CA 0.019 63.107 63.100 -0.020 0.000 0.780 47 P CB 0.545 32.223 31.700 -0.037 0.000 0.898 48 K N 1.291 121.698 120.400 0.011 0.000 2.412 48 K HA 0.402 4.723 4.320 0.001 0.000 0.281 48 K C 0.266 176.887 176.600 0.035 0.000 1.027 48 K CA 0.106 56.408 56.287 0.025 0.000 0.989 48 K CB -0.326 32.188 32.500 0.024 0.000 0.935 48 K HN 0.510 nan 8.250 nan 0.000 0.475 49 A N 3.482 126.332 122.820 0.050 0.000 2.386 49 A HA 0.182 4.502 4.320 0.001 0.000 0.248 49 A C -0.256 177.374 177.584 0.077 0.000 1.082 49 A CA -0.203 51.876 52.037 0.071 0.000 0.789 49 A CB 0.169 19.223 19.000 0.089 0.000 1.025 49 A HN 0.724 nan 8.150 nan 0.000 0.490 50 E N 0.111 120.374 120.200 0.105 0.000 2.202 50 E HA 0.424 4.775 4.350 0.001 0.000 0.272 50 E C -0.308 176.413 176.600 0.201 0.000 0.951 50 E CA -0.597 55.883 56.400 0.135 0.000 0.813 50 E CB 1.042 30.820 29.700 0.131 0.000 1.151 50 E HN 0.666 nan 8.360 nan 0.000 0.398 51 Y N 2.019 122.339 120.300 0.034 0.000 2.815 51 Y HA -0.472 4.078 4.550 0.001 0.000 0.471 51 Y C 0.839 176.739 175.900 0.000 0.000 1.140 51 Y CA 2.224 60.333 58.100 0.015 0.000 2.728 51 Y CB -0.500 37.978 38.460 0.030 0.000 1.169 51 Y HN 0.612 nan 8.280 nan 0.000 0.620 52 R N 1.164 121.418 120.500 -0.411 0.000 2.359 52 R HA 0.152 4.492 4.340 0.001 0.000 0.231 52 R C -0.683 175.653 176.300 0.060 0.000 0.913 52 R CA 0.310 56.162 56.100 -0.413 0.000 1.075 52 R CB -0.077 29.647 30.300 -0.959 0.000 1.087 52 R HN 0.305 nan 8.270 nan 0.000 0.515 53 D N 0.457 120.958 120.400 0.168 0.000 2.362 53 D HA 0.166 4.807 4.640 0.001 0.000 0.242 53 D C -0.338 176.060 176.300 0.164 0.000 1.132 53 D CA 0.168 54.317 54.000 0.248 0.000 0.907 53 D CB 1.621 42.557 40.800 0.228 0.000 1.195 53 D HN -0.247 nan 8.370 nan 0.000 0.429 54 V N 2.158 122.205 119.914 0.223 0.000 2.709 54 V HA 0.474 4.595 4.120 0.001 0.000 0.308 54 V C -0.266 176.059 176.094 0.385 0.000 1.062 54 V CA -0.857 61.562 62.300 0.199 0.000 0.901 54 V CB 2.163 33.980 31.823 -0.009 0.000 1.003 54 V HN 0.424 nan 8.190 nan 0.000 0.425 55 I N 3.766 124.503 120.570 0.279 0.000 2.582 55 I HA 0.560 4.730 4.170 0.001 0.000 0.292 55 I C -0.814 175.468 176.117 0.276 0.000 1.066 55 I CA -0.290 61.184 61.300 0.289 0.000 1.053 55 I CB 1.849 39.935 38.000 0.144 0.000 1.241 55 I HN 0.736 nan 8.210 nan 0.000 0.421 56 N N 6.371 125.271 118.700 0.334 0.000 2.354 56 N HA 0.565 5.306 4.740 0.001 0.000 0.287 56 N C -1.554 174.079 175.510 0.204 0.000 1.016 56 N CA -0.705 52.498 53.050 0.255 0.000 0.871 56 N CB 1.791 40.467 38.487 0.315 0.000 1.299 56 N HN 0.415 nan 8.380 nan 0.000 0.482 57 c N 1.415 120.104 118.600 0.149 0.000 2.667 57 c HA 0.810 5.380 4.570 0.001 0.000 0.323 57 c C 0.162 174.307 174.090 0.091 0.000 1.214 57 c CA -0.825 55.583 56.329 0.132 0.000 1.721 57 c CB 0.001 42.582 42.510 0.117 0.000 2.275 57 c HN 0.929 nan 8.230 nan 0.000 0.491 58 c N -0.561 118.084 118.600 0.075 0.000 3.288 58 c HA 0.897 5.468 4.570 0.001 0.000 0.318 58 c C 0.578 174.692 174.090 0.041 0.000 1.356 58 c CA -0.055 56.305 56.329 0.052 0.000 1.359 58 c CB 0.983 43.520 42.510 0.046 0.000 1.688 58 c HN 1.140 nan 8.230 nan 0.000 0.467 59 G N 0.075 108.893 108.800 0.031 0.000 3.519 59 G HA2 0.495 4.456 3.960 0.001 0.000 0.269 59 G HA3 0.495 4.456 3.960 0.001 0.000 0.269 59 G C 0.212 175.122 174.900 0.017 0.000 1.028 59 G CA 0.724 45.838 45.100 0.024 0.000 0.809 59 G HN 1.277 nan 8.290 nan 0.000 0.521 60 T N -2.669 111.893 114.554 0.014 0.000 2.942 60 T HA 0.473 4.823 4.350 0.001 0.000 0.289 60 T C -0.854 173.848 174.700 0.003 0.000 1.044 60 T CA -0.669 61.436 62.100 0.009 0.000 1.023 60 T CB 2.403 71.277 68.868 0.009 0.000 1.123 60 T HN -0.138 nan 8.240 nan 0.000 0.512 61 D N 1.253 121.653 120.400 0.000 0.000 2.520 61 D HA 0.096 4.737 4.640 0.001 0.000 0.243 61 D C 0.354 176.649 176.300 -0.009 0.000 1.160 61 D CA 0.953 54.950 54.000 -0.005 0.000 0.877 61 D CB 0.161 40.959 40.800 -0.004 0.000 1.150 61 D HN 0.651 nan 8.370 nan 0.000 0.494 62 K N 1.871 122.260 120.400 -0.018 0.000 3.016 62 K HA -0.284 4.037 4.320 0.001 0.000 0.262 62 K C 1.294 177.882 176.600 -0.019 0.000 1.043 62 K CA 0.669 56.941 56.287 -0.026 0.000 0.761 62 K CB -2.349 30.139 32.500 -0.021 0.000 1.230 62 K HN 0.685 nan 8.250 nan 0.000 0.485 63 c N -1.239 117.354 118.600 -0.013 0.000 2.437 63 c HA -0.062 4.509 4.570 0.001 0.000 0.283 63 c C 1.642 175.733 174.090 0.002 0.000 1.424 63 c CA 0.792 57.122 56.329 0.001 0.000 1.782 63 c CB -1.381 41.135 42.510 0.011 0.000 1.833 63 c HN 0.675 nan 8.230 nan 0.000 0.532 64 N N 1.323 120.007 118.700 -0.026 0.000 2.313 64 N HA 0.051 4.791 4.740 0.001 0.000 0.207 64 N C 0.464 175.951 175.510 -0.037 0.000 1.141 64 N CA -0.562 52.462 53.050 -0.042 0.000 0.830 64 N CB -0.034 38.375 38.487 -0.129 0.000 1.008 64 N HN 0.739 nan 8.380 nan 0.000 0.481 65 K N 0.000 120.390 120.400 -0.016 0.000 0.000 65 K HA 0.000 4.320 4.320 0.001 0.000 0.000 65 K CA 0.000 56.284 56.287 -0.005 0.000 0.000 65 K CB 0.000 32.498 32.500 -0.003 0.000 0.000 65 K HN 0.000 nan 8.250 nan 0.000 0.000