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 2o97_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNKSQLIDKI AAGADXSKAA AGRALDAIIA SVTESLKEGD DVALVGFGTF DATA SEQUENCE AVKERXXXXX XXXXXXXXXX XXXAKVPSFR AGKALKDAVN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 3.308 122.009 118.700 0.002 0.000 2.966 2 N HA 0.519 5.259 4.740 0.000 0.000 0.314 2 N C -0.230 175.278 175.510 -0.004 0.000 1.397 2 N CA -0.654 52.395 53.050 -0.001 0.000 0.776 2 N CB 1.040 39.526 38.487 -0.001 0.000 1.576 2 N HN 0.754 nan 8.380 nan 0.000 0.592 3 K N 0.119 120.515 120.400 -0.007 0.000 2.034 3 K HA -0.112 4.208 4.320 0.000 0.000 0.214 3 K C 1.862 178.455 176.600 -0.010 0.000 1.051 3 K CA 2.292 58.572 56.287 -0.011 0.000 0.931 3 K CB -0.298 32.194 32.500 -0.013 0.000 0.715 3 K HN 0.536 nan 8.250 nan 0.000 0.446 4 S N 1.237 116.932 115.700 -0.008 0.000 2.368 4 S HA -0.188 4.282 4.470 0.000 0.000 0.225 4 S C 1.923 176.519 174.600 -0.006 0.000 1.030 4 S CA 1.267 59.462 58.200 -0.007 0.000 0.999 4 S CB -0.213 62.984 63.200 -0.006 0.000 0.844 4 S HN 0.350 nan 8.310 nan 0.000 0.459 5 Q N 0.153 119.950 119.800 -0.005 0.000 2.124 5 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 5 Q C 2.219 178.217 176.000 -0.004 0.000 0.977 5 Q CA 0.987 56.789 55.803 -0.003 0.000 0.850 5 Q CB -0.286 28.452 28.738 -0.000 0.000 0.901 5 Q HN 0.362 nan 8.270 nan 0.000 0.429 6 L N 0.295 121.515 121.223 -0.006 0.000 2.072 6 L HA -0.077 4.263 4.340 0.000 0.000 0.205 6 L C 1.888 178.750 176.870 -0.014 0.000 1.079 6 L CA 1.351 56.185 54.840 -0.010 0.000 0.752 6 L CB -0.306 41.746 42.059 -0.013 0.000 0.906 6 L HN 0.117 nan 8.230 nan 0.000 0.436 7 I N 0.173 120.734 120.570 -0.014 0.000 2.163 7 I HA -0.326 3.844 4.170 0.000 0.000 0.243 7 I C 1.995 178.105 176.117 -0.012 0.000 1.085 7 I CA 1.682 62.973 61.300 -0.015 0.000 1.347 7 I CB -0.480 37.511 38.000 -0.014 0.000 1.044 7 I HN 0.294 nan 8.210 nan 0.000 0.408 8 D N 0.538 120.933 120.400 -0.009 0.000 2.106 8 D HA -0.210 4.431 4.640 0.000 0.000 0.191 8 D C 2.208 178.504 176.300 -0.007 0.000 0.997 8 D CA 1.244 55.240 54.000 -0.007 0.000 0.834 8 D CB -0.211 40.586 40.800 -0.005 0.000 0.956 8 D HN 0.191 nan 8.370 nan 0.000 0.448 9 K N 0.274 120.670 120.400 -0.007 0.000 2.025 9 K HA -0.067 4.253 4.320 0.000 0.000 0.207 9 K C 2.456 179.050 176.600 -0.010 0.000 1.049 9 K CA 0.679 56.962 56.287 -0.006 0.000 0.933 9 K CB -0.531 31.966 32.500 -0.004 0.000 0.714 9 K HN 0.393 nan 8.250 nan 0.000 0.438 10 I N -1.089 119.472 120.570 -0.015 0.000 2.226 10 I HA -0.169 4.001 4.170 0.000 0.000 0.245 10 I C 2.272 178.380 176.117 -0.015 0.000 1.100 10 I CA 1.746 63.035 61.300 -0.019 0.000 1.374 10 I CB -0.432 37.552 38.000 -0.027 0.000 1.057 10 I HN -0.071 nan 8.210 nan 0.000 0.413 11 A N 1.081 123.893 122.820 -0.013 0.000 1.972 11 A HA 0.030 4.351 4.320 0.000 0.000 0.219 11 A C 2.498 180.077 177.584 -0.008 0.000 1.169 11 A CA 1.799 53.829 52.037 -0.011 0.000 0.635 11 A CB -1.072 17.922 19.000 -0.010 0.000 0.810 11 A HN 0.673 nan 8.150 nan 0.000 0.446 12 A N -0.295 122.521 122.820 -0.007 0.000 1.821 12 A HA 0.224 4.544 4.320 0.000 0.000 0.215 12 A C 2.179 179.760 177.584 -0.005 0.000 1.214 12 A CA 1.466 53.500 52.037 -0.005 0.000 0.608 12 A CB -1.458 17.540 19.000 -0.003 0.000 0.862 12 A HN 0.913 nan 8.150 nan 0.000 0.448 13 G N -1.895 106.902 108.800 -0.005 0.000 3.262 13 G HA2 0.396 4.357 3.960 0.000 0.000 0.222 13 G HA3 0.396 4.357 3.960 0.000 0.000 0.222 13 G C 0.489 175.385 174.900 -0.007 0.000 1.269 13 G CA 1.003 46.101 45.100 -0.005 0.000 1.032 13 G HN 1.281 nan 8.290 nan 0.000 0.502 14 A N -0.894 121.922 122.820 -0.008 0.000 2.642 14 A HA 0.437 4.757 4.320 0.000 0.000 0.164 14 A C 0.165 177.744 177.584 -0.008 0.000 1.594 14 A CA 0.681 52.713 52.037 -0.009 0.000 1.137 14 A CB 0.463 19.456 19.000 -0.013 0.000 1.353 14 A HN 0.335 nan 8.150 nan 0.000 0.450 18 K N 1.334 121.729 120.400 -0.008 0.000 2.103 18 K HA 0.001 4.321 4.320 0.000 0.000 0.204 18 K C 2.043 178.637 176.600 -0.010 0.000 1.052 18 K CA 1.275 57.557 56.287 -0.009 0.000 0.945 18 K CB -0.353 32.142 32.500 -0.008 0.000 0.722 18 K HN 0.608 nan 8.250 nan 0.000 0.443 19 A N 1.384 124.199 122.820 -0.009 0.000 1.877 19 A HA -0.123 4.197 4.320 0.000 0.000 0.216 19 A C 2.345 179.922 177.584 -0.012 0.000 1.186 19 A CA 1.924 53.955 52.037 -0.010 0.000 0.620 19 A CB -0.693 18.301 19.000 -0.009 0.000 0.822 19 A HN 0.348 nan 8.150 nan 0.000 0.443 20 A N -0.035 122.779 122.820 -0.011 0.000 1.892 20 A HA 0.057 4.377 4.320 0.000 0.000 0.218 20 A C 2.531 180.106 177.584 -0.015 0.000 1.188 20 A CA 2.513 54.543 52.037 -0.013 0.000 0.631 20 A CB -1.150 17.843 19.000 -0.011 0.000 0.822 20 A HN 1.163 nan 8.150 nan 0.000 0.447 21 A N -0.681 122.130 122.820 -0.015 0.000 1.933 21 A HA 0.110 4.430 4.320 0.000 0.000 0.218 21 A C 2.417 179.988 177.584 -0.021 0.000 1.175 21 A CA 2.009 54.035 52.037 -0.018 0.000 0.628 21 A CB -1.378 17.612 19.000 -0.017 0.000 0.814 21 A HN 0.766 nan 8.150 nan 0.000 0.444 22 G N -0.772 108.017 108.800 -0.018 0.000 2.421 22 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 22 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 22 G C 1.776 176.663 174.900 -0.022 0.000 1.171 22 G CA 0.893 45.981 45.100 -0.019 0.000 0.775 22 G HN 0.537 nan 8.290 nan 0.000 0.543 23 R N 0.287 120.775 120.500 -0.020 0.000 2.115 23 R HA 0.077 4.417 4.340 0.000 0.000 0.230 23 R C 2.981 179.266 176.300 -0.025 0.000 1.111 23 R CA 1.002 57.089 56.100 -0.021 0.000 0.976 23 R CB -0.230 30.059 30.300 -0.018 0.000 0.870 23 R HN 0.361 nan 8.270 nan 0.000 0.445 24 A N 0.878 123.683 122.820 -0.026 0.000 1.898 24 A HA -0.153 4.167 4.320 0.000 0.000 0.216 24 A C 1.992 179.553 177.584 -0.038 0.000 1.181 24 A CA 1.045 53.064 52.037 -0.030 0.000 0.620 24 A CB -0.426 18.557 19.000 -0.028 0.000 0.819 24 A HN 0.260 nan 8.150 nan 0.000 0.442 25 L N -0.155 121.045 121.223 -0.039 0.000 2.093 25 L HA -0.104 4.236 4.340 0.000 0.000 0.208 25 L C 1.573 178.413 176.870 -0.049 0.000 1.085 25 L CA 2.316 57.128 54.840 -0.047 0.000 0.755 25 L CB -0.640 41.394 42.059 -0.041 0.000 0.904 25 L HN 0.291 nan 8.230 nan 0.000 0.435 26 D N 0.028 120.404 120.400 -0.040 0.000 2.084 26 D HA -0.131 4.509 4.640 0.000 0.000 0.194 26 D C 2.204 178.478 176.300 -0.044 0.000 0.990 26 D CA 1.660 55.636 54.000 -0.039 0.000 0.826 26 D CB -0.203 40.579 40.800 -0.030 0.000 0.971 26 D HN 0.464 nan 8.370 nan 0.000 0.453 27 A N 0.419 123.215 122.820 -0.040 0.000 1.972 27 A HA -0.124 4.196 4.320 0.000 0.000 0.219 27 A C 2.364 179.918 177.584 -0.052 0.000 1.169 27 A CA 0.846 52.859 52.037 -0.040 0.000 0.635 27 A CB -0.668 18.313 19.000 -0.032 0.000 0.810 27 A HN 0.224 nan 8.150 nan 0.000 0.446 28 I N -0.486 120.048 120.570 -0.060 0.000 2.179 28 I HA -0.245 3.925 4.170 0.000 0.000 0.242 28 I C 2.301 178.352 176.117 -0.110 0.000 1.088 28 I CA 1.288 62.540 61.300 -0.081 0.000 1.357 28 I CB -0.275 37.673 38.000 -0.086 0.000 1.051 28 I HN 0.293 nan 8.210 nan 0.000 0.409 29 I N 0.580 121.088 120.570 -0.103 0.000 2.286 29 I HA -0.235 3.935 4.170 0.000 0.000 0.245 29 I C 2.808 178.864 176.117 -0.102 0.000 1.104 29 I CA 1.172 62.400 61.300 -0.120 0.000 1.397 29 I CB -0.426 37.519 38.000 -0.093 0.000 1.072 29 I HN 0.174 nan 8.210 nan 0.000 0.417 30 A N 0.482 123.259 122.820 -0.072 0.000 1.908 30 A HA -0.205 4.115 4.320 0.000 0.000 0.218 30 A C 2.476 180.024 177.584 -0.061 0.000 1.181 30 A CA 2.302 54.305 52.037 -0.057 0.000 0.627 30 A CB -0.725 18.250 19.000 -0.042 0.000 0.818 30 A HN 0.428 nan 8.150 nan 0.000 0.445 31 S N -0.330 115.331 115.700 -0.064 0.000 2.368 31 S HA -0.124 4.346 4.470 0.000 0.000 0.225 31 S C 1.858 176.415 174.600 -0.072 0.000 1.030 31 S CA 1.392 59.559 58.200 -0.056 0.000 0.999 31 S CB -0.597 62.574 63.200 -0.048 0.000 0.844 31 S HN 0.330 nan 8.310 nan 0.000 0.459 32 V N 2.121 121.959 119.914 -0.126 0.000 2.295 32 V HA -0.190 3.930 4.120 0.000 0.000 0.246 32 V C 2.596 178.612 176.094 -0.130 0.000 1.049 32 V CA 2.154 64.344 62.300 -0.182 0.000 1.024 32 V CB -1.438 30.139 31.823 -0.411 0.000 0.648 32 V HN 0.519 nan 8.190 nan 0.000 0.447 33 T N -0.148 114.334 114.554 -0.119 0.000 2.607 33 T HA -0.260 4.090 4.350 0.000 0.000 0.267 33 T C 1.790 176.468 174.700 -0.036 0.000 1.049 33 T CA 2.005 64.064 62.100 -0.068 0.000 1.162 33 T CB -0.336 68.495 68.868 -0.061 0.000 0.863 33 T HN 0.602 nan 8.240 nan 0.000 0.424 34 E N 0.758 120.937 120.200 -0.035 0.000 2.058 34 E HA -0.141 4.209 4.350 0.000 0.000 0.194 34 E C 2.528 179.122 176.600 -0.010 0.000 0.997 34 E CA 1.275 57.663 56.400 -0.019 0.000 0.801 34 E CB -0.254 29.434 29.700 -0.020 0.000 0.746 34 E HN 0.325 nan 8.360 nan 0.000 0.450 35 S N 0.583 116.276 115.700 -0.012 0.000 2.353 35 S HA -0.138 4.332 4.470 0.000 0.000 0.222 35 S C 1.975 176.586 174.600 0.019 0.000 1.035 35 S CA 0.963 59.166 58.200 0.005 0.000 1.025 35 S CB -0.191 63.015 63.200 0.009 0.000 0.902 35 S HN 0.181 nan 8.310 nan 0.000 0.440 36 L N 1.002 122.237 121.223 0.019 0.000 2.201 36 L HA -0.052 4.288 4.340 0.000 0.000 0.212 36 L C 2.588 179.476 176.870 0.029 0.000 1.105 36 L CA 1.400 56.265 54.840 0.040 0.000 0.775 36 L CB -0.427 41.663 42.059 0.053 0.000 0.913 36 L HN 0.383 nan 8.230 nan 0.000 0.440 37 K N 0.151 120.560 120.400 0.015 0.000 2.211 37 K HA -0.148 4.172 4.320 0.000 0.000 0.203 37 K C 1.539 178.146 176.600 0.013 0.000 1.050 37 K CA 0.986 57.280 56.287 0.012 0.000 0.945 37 K CB 0.223 32.725 32.500 0.004 0.000 0.732 37 K HN 0.154 nan 8.250 nan 0.000 0.451 38 E N -0.237 119.971 120.200 0.013 0.000 2.489 38 E HA 0.036 4.386 4.350 0.000 0.000 0.193 38 E C 0.643 177.253 176.600 0.018 0.000 1.057 38 E CA 0.702 57.111 56.400 0.013 0.000 0.866 38 E CB 0.618 30.325 29.700 0.011 0.000 0.916 38 E HN 0.567 nan 8.360 nan 0.000 0.500 39 G N 2.407 111.221 108.800 0.024 0.000 2.137 39 G HA2 -0.243 3.717 3.960 0.000 0.000 0.237 39 G HA3 -0.243 3.717 3.960 0.000 0.000 0.237 39 G C -0.285 174.634 174.900 0.032 0.000 1.002 39 G CA 0.335 45.452 45.100 0.028 0.000 0.702 39 G HN 0.252 nan 8.290 nan 0.000 0.515 40 D N 0.726 121.149 120.400 0.038 0.000 2.440 40 D HA 0.458 5.098 4.640 0.000 0.000 0.239 40 D C -0.249 176.089 176.300 0.063 0.000 1.084 40 D CA -0.600 53.425 54.000 0.042 0.000 0.843 40 D CB 0.742 41.561 40.800 0.033 0.000 1.097 40 D HN 0.070 nan 8.370 nan 0.000 0.531 41 D N 1.971 122.412 120.400 0.068 0.000 2.455 41 D HA 0.060 4.700 4.640 0.000 0.000 0.241 41 D C 0.012 176.382 176.300 0.117 0.000 1.138 41 D CA 0.057 54.116 54.000 0.097 0.000 0.877 41 D CB 1.337 42.177 40.800 0.068 0.000 1.187 41 D HN 0.064 nan 8.370 nan 0.000 0.451 42 V N 2.149 122.178 119.914 0.192 0.000 2.320 42 V HA 0.357 4.477 4.120 0.000 0.000 0.265 42 V C 0.553 176.789 176.094 0.238 0.000 1.048 42 V CA -0.718 61.712 62.300 0.217 0.000 0.865 42 V CB 0.743 32.717 31.823 0.250 0.000 1.043 42 V HN 0.623 nan 8.190 nan 0.000 0.474 43 A N 7.115 130.021 122.820 0.143 0.000 2.774 43 A HA 0.602 4.922 4.320 0.000 0.000 0.326 43 A C -0.041 177.614 177.584 0.118 0.000 1.478 43 A CA -0.336 51.760 52.037 0.099 0.000 1.099 43 A CB -0.302 18.730 19.000 0.053 0.000 1.148 43 A HN 0.827 nan 8.150 nan 0.000 0.519 44 L N 3.512 124.839 121.223 0.174 0.000 2.358 44 L HA 0.166 4.506 4.340 0.000 0.000 0.274 44 L C 0.596 177.560 176.870 0.157 0.000 1.136 44 L CA -0.553 54.398 54.840 0.186 0.000 0.970 44 L CB 0.619 42.847 42.059 0.283 0.000 1.314 44 L HN 0.445 nan 8.230 nan 0.000 0.427 45 V N 4.808 124.781 119.914 0.098 0.000 2.832 45 V HA -0.066 4.054 4.120 0.000 0.000 0.299 45 V C 1.524 177.681 176.094 0.105 0.000 1.201 45 V CA 1.986 64.330 62.300 0.073 0.000 1.325 45 V CB 0.435 32.290 31.823 0.053 0.000 0.871 45 V HN 1.063 nan 8.190 nan 0.000 0.509 46 G N 5.185 114.033 108.800 0.080 0.000 3.444 46 G HA2 -0.420 3.540 3.960 0.000 0.000 0.222 46 G HA3 -0.420 3.540 3.960 0.000 0.000 0.222 46 G C 0.670 175.653 174.900 0.139 0.000 1.358 46 G CA 1.097 46.255 45.100 0.098 0.000 0.880 46 G HN 1.125 nan 8.290 nan 0.000 0.555 47 F N 2.392 122.372 119.950 0.051 0.000 2.059 47 F HA 0.446 4.973 4.527 0.000 0.000 0.289 47 F C 1.734 177.592 175.800 0.097 0.000 1.128 47 F CA 3.190 61.250 58.000 0.100 0.000 1.181 47 F CB 0.064 39.149 39.000 0.143 0.000 1.012 47 F HN 1.073 nan 8.300 nan 0.000 0.473 48 G N -1.357 107.549 108.800 0.176 0.000 2.323 48 G HA2 0.381 4.341 3.960 0.000 0.000 0.291 48 G HA3 0.381 4.341 3.960 0.000 0.000 0.291 48 G C -1.481 173.295 174.900 -0.208 0.000 1.278 48 G CA -0.197 44.744 45.100 -0.265 0.000 0.860 48 G HN 0.396 nan 8.290 nan 0.000 0.504 49 T N -1.283 112.921 114.554 -0.582 0.000 2.886 49 T HA 0.722 5.072 4.350 0.000 0.000 0.292 49 T C -1.349 173.151 174.700 -0.333 0.000 1.012 49 T CA -0.557 61.389 62.100 -0.257 0.000 0.982 49 T CB 1.171 69.971 68.868 -0.114 0.000 1.018 49 T HN 0.548 nan 8.240 nan 0.000 0.451 50 F N 2.634 122.681 119.950 0.162 0.000 2.408 50 F HA 0.775 5.302 4.527 0.000 0.000 0.344 50 F C 0.809 176.666 175.800 0.094 0.000 1.112 50 F CA -0.230 57.896 58.000 0.209 0.000 1.096 50 F CB 1.632 40.772 39.000 0.234 0.000 1.129 50 F HN 1.009 nan 8.300 nan 0.000 0.486 51 A N 1.898 124.860 122.820 0.237 0.000 2.593 51 A HA 0.863 5.183 4.320 0.000 0.000 0.290 51 A C -1.772 175.883 177.584 0.119 0.000 1.126 51 A CA -0.770 51.345 52.037 0.128 0.000 0.695 51 A CB 1.414 20.444 19.000 0.049 0.000 1.290 51 A HN 0.422 nan 8.150 nan 0.000 0.414 52 V N 1.330 121.291 119.914 0.079 0.000 2.495 52 V HA 0.476 4.596 4.120 0.000 0.000 0.298 52 V C 0.053 176.173 176.094 0.042 0.000 1.031 52 V CA -0.551 61.788 62.300 0.064 0.000 0.871 52 V CB 1.366 33.222 31.823 0.055 0.000 0.988 52 V HN 0.942 nan 8.190 nan 0.000 0.432 53 K N 2.207 122.630 120.400 0.039 0.000 2.526 53 K HA 0.651 4.971 4.320 0.000 0.000 0.256 53 K C -0.092 176.522 176.600 0.023 0.000 1.035 53 K CA -0.526 55.776 56.287 0.025 0.000 1.011 53 K CB 0.648 33.162 32.500 0.023 0.000 1.343 53 K HN 0.697 nan 8.250 nan 0.000 0.510 54 E N 0.212 120.422 120.200 0.017 0.000 2.433 54 E HA 0.525 4.875 4.350 0.000 0.000 0.273 54 E C -0.932 175.676 176.600 0.012 0.000 0.950 54 E CA -0.673 55.735 56.400 0.015 0.000 0.796 54 E CB 2.453 32.160 29.700 0.012 0.000 1.330 54 E HN 0.403 nan 8.360 nan 0.000 0.455 75 K N 1.441 121.851 120.400 0.017 0.000 2.297 75 K HA 0.496 4.816 4.320 0.000 0.000 0.286 75 K C -0.238 176.379 176.600 0.027 0.000 1.053 75 K CA -0.366 55.934 56.287 0.022 0.000 0.940 75 K CB 2.070 34.583 32.500 0.022 0.000 1.019 75 K HN 0.999 nan 8.250 nan 0.000 0.475 76 V N 3.027 122.961 119.914 0.033 0.000 2.588 76 V HA 0.475 4.595 4.120 0.000 0.000 0.304 76 V C -2.635 173.494 176.094 0.057 0.000 1.042 76 V CA -2.403 59.922 62.300 0.041 0.000 0.877 76 V CB 1.969 33.813 31.823 0.035 0.000 0.996 76 V HN 0.581 nan 8.190 nan 0.000 0.425 77 P HA 0.354 nan 4.420 nan 0.000 0.280 77 P C -0.575 176.803 177.300 0.129 0.000 1.244 77 P CA 0.257 63.423 63.100 0.110 0.000 0.784 77 P CB 1.389 33.160 31.700 0.118 0.000 0.913 78 S N 2.874 118.664 115.700 0.149 0.000 2.632 78 S HA 0.791 5.261 4.470 0.000 0.000 0.289 78 S C -1.349 173.372 174.600 0.201 0.000 1.115 78 S CA -0.711 57.574 58.200 0.142 0.000 0.889 78 S CB 1.636 64.876 63.200 0.067 0.000 1.116 78 S HN 0.348 nan 8.310 nan 0.000 0.486 79 F N 1.280 121.202 119.950 -0.047 0.000 2.547 79 F HA 0.646 5.173 4.527 0.000 0.000 0.316 79 F C -0.446 175.239 175.800 -0.191 0.000 1.121 79 F CA -0.743 57.129 58.000 -0.213 0.000 0.911 79 F CB 1.748 40.562 39.000 -0.310 0.000 1.179 79 F HN 0.851 nan 8.300 nan 0.000 0.443 80 R N 5.340 125.268 120.500 -0.953 0.000 2.337 80 R HA 0.743 5.083 4.340 0.000 0.000 0.319 80 R C -1.007 174.675 176.300 -1.030 0.000 0.954 80 R CA -0.577 55.116 56.100 -0.679 0.000 0.840 80 R CB 1.225 31.291 30.300 -0.390 0.000 1.164 80 R HN 0.876 nan 8.270 nan 0.000 0.472 81 A N 2.977 125.380 122.820 -0.694 0.000 2.498 81 A HA 0.392 4.712 4.320 0.000 0.000 0.239 81 A C 0.439 177.800 177.584 -0.373 0.000 1.068 81 A CA 0.351 52.090 52.037 -0.496 0.000 0.766 81 A CB 0.475 19.369 19.000 -0.177 0.000 1.003 81 A HN 0.886 nan 8.150 nan 0.000 0.497 82 G N 0.486 109.106 108.800 -0.300 0.000 2.522 82 G HA2 0.455 4.415 3.960 0.000 0.000 0.304 82 G HA3 0.455 4.415 3.960 0.000 0.000 0.304 82 G C 0.413 175.246 174.900 -0.112 0.000 1.210 82 G CA -0.500 44.496 45.100 -0.173 0.000 0.960 82 G HN 0.613 nan 8.290 nan 0.000 0.497 83 K N 0.350 120.708 120.400 -0.070 0.000 2.031 83 K HA 0.069 4.389 4.320 0.000 0.000 0.205 83 K C 2.721 179.304 176.600 -0.029 0.000 1.049 83 K CA 1.510 57.768 56.287 -0.048 0.000 0.939 83 K CB -0.680 31.799 32.500 -0.034 0.000 0.717 83 K HN 0.416 nan 8.250 nan 0.000 0.438 84 A N 0.863 123.678 122.820 -0.008 0.000 1.978 84 A HA -0.143 4.177 4.320 0.000 0.000 0.220 84 A C 2.074 179.665 177.584 0.010 0.000 1.170 84 A CA 1.363 53.409 52.037 0.014 0.000 0.636 84 A CB -0.545 18.481 19.000 0.044 0.000 0.810 84 A HN 0.230 nan 8.150 nan 0.000 0.448 85 L N -0.350 120.859 121.223 -0.024 0.000 2.007 85 L HA -0.034 4.307 4.340 0.000 0.000 0.205 85 L C 2.159 178.993 176.870 -0.061 0.000 1.073 85 L CA 2.276 57.074 54.840 -0.069 0.000 0.744 85 L CB -0.813 41.113 42.059 -0.222 0.000 0.898 85 L HN 0.317 nan 8.230 nan 0.000 0.435 86 K N -0.236 120.121 120.400 -0.071 0.000 2.077 86 K HA -0.240 4.080 4.320 0.000 0.000 0.213 86 K C 1.813 178.395 176.600 -0.031 0.000 1.051 86 K CA 1.985 58.240 56.287 -0.053 0.000 0.929 86 K CB -0.349 32.116 32.500 -0.058 0.000 0.715 86 K HN 0.436 nan 8.250 nan 0.000 0.451 87 D N 0.004 120.391 120.400 -0.022 0.000 2.097 87 D HA -0.097 4.543 4.640 0.000 0.000 0.197 87 D C 1.795 178.094 176.300 -0.002 0.000 0.984 87 D CA 1.349 55.343 54.000 -0.010 0.000 0.826 87 D CB -0.183 40.614 40.800 -0.005 0.000 0.973 87 D HN 0.234 nan 8.370 nan 0.000 0.460 88 A N 0.377 123.199 122.820 0.004 0.000 2.067 88 A HA -0.016 4.304 4.320 0.000 0.000 0.219 88 A C 1.189 178.780 177.584 0.011 0.000 1.158 88 A CA 0.435 52.481 52.037 0.015 0.000 0.661 88 A CB 0.085 19.105 19.000 0.033 0.000 0.801 88 A HN 0.092 nan 8.150 nan 0.000 0.452 89 V N 2.501 122.415 119.914 0.000 0.000 2.284 89 V HA 0.129 4.249 4.120 0.000 0.000 0.260 89 V C -0.433 175.658 176.094 -0.005 0.000 1.084 89 V CA -0.866 61.433 62.300 -0.002 0.000 0.894 89 V CB -0.098 31.718 31.823 -0.012 0.000 1.119 89 V HN 0.398 nan 8.190 nan 0.000 0.484 90 N N 0.000 118.700 118.700 -0.000 0.000 1.763 90 N HA 0.000 4.740 4.740 0.000 0.000 0.220 90 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 90 N CB 0.000 38.488 38.487 0.001 0.000 1.341 90 N HN 0.000 nan 8.380 nan 0.000 0.667