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 2gba_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MGHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.244 176.300 -0.094 0.000 2.045 1 D CA 0.000 53.954 54.000 -0.077 0.000 0.868 1 D CB 0.000 40.739 40.800 -0.101 0.000 0.688 2 K N 0.033 120.347 120.400 -0.144 0.000 2.358 2 K HA 0.493 4.783 4.320 -0.051 0.000 0.200 2 K C 0.075 176.494 176.600 -0.301 0.000 1.030 2 K CA -0.125 56.063 56.287 -0.165 0.000 1.097 2 K CB 1.333 33.741 32.500 -0.153 0.000 0.862 2 K HN 0.329 nan 8.250 nan 0.000 0.534 3 A N 0.974 123.577 122.820 -0.360 0.000 2.549 3 A HA 0.504 4.794 4.320 -0.051 0.000 0.297 3 A C -0.507 176.875 177.584 -0.337 0.000 1.061 3 A CA -0.710 51.028 52.037 -0.499 0.000 0.690 3 A CB 1.290 19.775 19.000 -0.857 0.000 1.287 3 A HN 0.087 nan 8.150 nan 0.000 0.402 4 T N -1.084 113.285 114.554 -0.308 0.000 2.932 4 T HA 0.768 5.088 4.350 -0.051 0.000 0.289 4 T C -0.481 174.077 174.700 -0.236 0.000 1.039 4 T CA -0.555 61.415 62.100 -0.217 0.000 1.024 4 T CB 1.036 69.812 68.868 -0.152 0.000 1.090 4 T HN 0.508 nan 8.240 nan 0.000 0.496 5 I N 2.945 123.411 120.570 -0.174 0.000 2.371 5 I HA 0.280 4.420 4.170 -0.051 0.000 0.282 5 I C -1.668 174.373 176.117 -0.126 0.000 1.031 5 I CA -2.371 58.829 61.300 -0.167 0.000 1.180 5 I CB 1.719 39.670 38.000 -0.083 0.000 1.336 5 I HN 0.518 nan 8.210 nan 0.000 0.467 6 P HA -0.123 nan 4.420 nan 0.000 0.215 6 P C 0.430 177.675 177.300 -0.091 0.000 1.157 6 P CA 1.086 64.115 63.100 -0.118 0.000 0.868 6 P CB 0.289 31.908 31.700 -0.135 0.000 0.788 7 S N -0.917 114.756 115.700 -0.045 0.000 2.707 7 S HA 0.170 4.610 4.470 -0.051 0.000 0.303 7 S C 0.818 175.529 174.600 0.186 0.000 1.132 7 S CA -0.625 57.603 58.200 0.047 0.000 1.046 7 S CB 0.654 63.893 63.200 0.066 0.000 1.004 7 S HN -0.120 nan 8.310 nan 0.000 0.483 8 E N 1.969 122.258 120.200 0.148 0.000 2.204 8 E HA -0.035 4.285 4.350 -0.051 0.000 0.194 8 E C 0.756 177.484 176.600 0.213 0.000 0.989 8 E CA 0.445 56.958 56.400 0.189 0.000 0.824 8 E CB -0.037 29.714 29.700 0.085 0.000 0.756 8 E HN 0.504 nan 8.360 nan 0.000 0.477 9 S N 1.539 117.359 115.700 0.200 0.000 2.565 9 S HA 0.241 4.680 4.470 -0.051 0.000 0.274 9 S C -2.448 172.336 174.600 0.307 0.000 1.309 9 S CA -1.736 56.575 58.200 0.184 0.000 1.043 9 S CB 0.932 64.219 63.200 0.145 0.000 0.939 9 S HN -0.229 nan 8.310 nan 0.000 0.504 10 P HA 0.294 nan 4.420 nan 0.000 0.270 10 P C -0.872 176.577 177.300 0.248 0.000 1.223 10 P CA -0.136 63.064 63.100 0.167 0.000 0.785 10 P CB 0.191 31.909 31.700 0.029 0.000 0.923 11 F N -1.815 118.200 119.950 0.108 0.000 2.664 11 F HA 0.819 5.317 4.527 -0.048 0.000 0.317 11 F C -0.692 175.151 175.800 0.072 0.000 1.108 11 F CA -2.084 55.961 58.000 0.076 0.000 0.957 11 F CB 0.419 39.457 39.000 0.064 0.000 1.365 11 F HN 0.293 nan 8.300 nan 0.000 0.475 12 A N 0.810 123.763 122.820 0.221 0.000 2.462 12 A HA 0.557 4.847 4.320 -0.051 0.000 0.243 12 A C 1.297 178.935 177.584 0.089 0.000 1.076 12 A CA 0.026 52.127 52.037 0.107 0.000 0.773 12 A CB 0.037 19.107 19.000 0.117 0.000 1.010 12 A HN 1.563 nan 8.150 nan 0.000 0.493 13 A N 2.404 125.239 122.820 0.025 0.000 1.948 13 A HA 0.026 4.316 4.320 -0.051 0.000 0.220 13 A C 2.285 179.915 177.584 0.076 0.000 1.177 13 A CA 2.473 54.527 52.037 0.029 0.000 0.636 13 A CB -0.950 18.064 19.000 0.024 0.000 0.815 13 A HN 1.797 nan 8.150 nan 0.000 0.449 14 A N -0.518 122.349 122.820 0.080 0.000 2.121 14 A HA -0.095 4.195 4.320 -0.051 0.000 0.218 14 A C 1.684 179.331 177.584 0.105 0.000 1.154 14 A CA 1.379 53.463 52.037 0.078 0.000 0.679 14 A CB -0.403 18.634 19.000 0.062 0.000 0.795 14 A HN 0.671 nan 8.150 nan 0.000 0.458 15 E N -0.328 119.972 120.200 0.166 0.000 2.489 15 E HA 0.125 4.445 4.350 -0.051 0.000 0.193 15 E C -0.412 176.330 176.600 0.236 0.000 1.057 15 E CA -0.384 56.131 56.400 0.192 0.000 0.866 15 E CB 0.201 30.054 29.700 0.254 0.000 0.916 15 E HN 0.344 nan 8.360 nan 0.000 0.500 16 V N 2.197 122.257 119.914 0.244 0.000 2.637 16 V HA 0.091 4.181 4.120 -0.051 0.000 0.296 16 V C 0.651 176.819 176.094 0.123 0.000 1.046 16 V CA -0.298 62.150 62.300 0.247 0.000 1.066 16 V CB 0.898 32.825 31.823 0.173 0.000 0.968 16 V HN 0.206 nan 8.190 nan 0.000 0.483 17 A N 4.092 126.969 122.820 0.096 0.000 2.520 17 A HA 0.115 4.405 4.320 -0.051 0.000 0.235 17 A C 0.276 177.881 177.584 0.034 0.000 1.065 17 A CA -0.382 51.678 52.037 0.039 0.000 0.764 17 A CB -0.182 18.828 19.000 0.017 0.000 1.002 17 A HN 0.867 nan 8.150 nan 0.000 0.502 18 D N 0.993 121.405 120.400 0.020 0.000 2.520 18 D HA 0.353 4.962 4.640 -0.051 0.000 0.243 18 D C 1.340 177.646 176.300 0.011 0.000 1.160 18 D CA 2.115 56.124 54.000 0.015 0.000 0.877 18 D CB 0.250 41.056 40.800 0.009 0.000 1.150 18 D HN 1.164 nan 8.370 nan 0.000 0.494 19 G N 1.598 110.404 108.800 0.010 0.000 2.143 19 G HA2 -0.176 3.753 3.960 -0.051 0.000 0.249 19 G HA3 -0.176 3.753 3.960 -0.051 0.000 0.249 19 G C 0.577 175.478 174.900 0.001 0.000 0.981 19 G CA 0.189 45.292 45.100 0.004 0.000 0.665 19 G HN 0.854 nan 8.290 nan 0.000 0.528 20 A N -0.460 122.364 122.820 0.007 0.000 2.448 20 A HA 0.591 4.881 4.320 -0.051 0.000 0.239 20 A C 0.697 178.269 177.584 -0.020 0.000 1.080 20 A CA 0.409 52.447 52.037 0.002 0.000 0.779 20 A CB 0.253 19.267 19.000 0.023 0.000 1.026 20 A HN 0.879 nan 8.150 nan 0.000 0.499 21 I N 2.138 122.682 120.570 -0.042 0.000 2.282 21 I HA 0.194 4.334 4.170 -0.051 0.000 0.290 21 I C -0.609 175.429 176.117 -0.132 0.000 1.090 21 I CA -0.155 61.101 61.300 -0.074 0.000 1.231 21 I CB 0.661 38.614 38.000 -0.079 0.000 1.434 21 I HN 0.218 nan 8.210 nan 0.000 0.487 22 V N 7.262 127.113 119.914 -0.105 0.000 2.427 22 V HA 0.333 4.422 4.120 -0.051 0.000 0.286 22 V C 0.125 176.133 176.094 -0.144 0.000 1.034 22 V CA -0.657 61.571 62.300 -0.121 0.000 0.893 22 V CB 2.152 33.949 31.823 -0.044 0.000 0.982 22 V HN 0.303 nan 8.190 nan 0.000 0.452 23 V N 4.245 124.022 119.914 -0.228 0.000 2.347 23 V HA 0.364 4.454 4.120 -0.051 0.000 0.280 23 V C -0.196 175.931 176.094 0.054 0.000 1.021 23 V CA -0.739 61.484 62.300 -0.128 0.000 0.847 23 V CB 1.402 33.045 31.823 -0.301 0.000 0.990 23 V HN 0.800 nan 8.190 nan 0.000 0.444 24 D N 4.371 124.827 120.400 0.093 0.000 2.304 24 D HA 0.486 5.095 4.640 -0.051 0.000 0.247 24 D C -0.209 176.196 176.300 0.176 0.000 1.089 24 D CA 0.120 54.192 54.000 0.120 0.000 0.910 24 D CB 1.997 42.842 40.800 0.075 0.000 1.199 24 D HN 0.361 nan 8.370 nan 0.000 0.426 25 I N 1.116 121.774 120.570 0.147 0.000 2.389 25 I HA 0.604 4.744 4.170 -0.051 0.000 0.288 25 I C -0.174 175.941 176.117 -0.004 0.000 0.999 25 I CA -0.593 60.735 61.300 0.047 0.000 1.129 25 I CB 1.642 39.643 38.000 0.002 0.000 1.288 25 I HN 0.264 nan 8.210 nan 0.000 0.444 26 A N 4.297 127.090 122.820 -0.046 0.000 2.604 26 A HA 0.697 4.986 4.320 -0.051 0.000 0.295 26 A C -0.245 177.326 177.584 -0.020 0.000 1.067 26 A CA -0.815 51.221 52.037 -0.002 0.000 0.683 26 A CB 1.216 20.231 19.000 0.026 0.000 1.281 26 A HN 0.664 nan 8.150 nan 0.000 0.407 27 K N 1.282 121.689 120.400 0.012 0.000 3.069 27 K HA -0.157 4.133 4.320 -0.051 0.000 0.267 27 K C 0.326 176.926 176.600 -0.001 0.000 1.082 27 K CA 1.045 57.338 56.287 0.009 0.000 0.782 27 K CB -1.586 30.917 32.500 0.006 0.000 1.230 27 K HN 1.242 nan 8.250 nan 0.000 0.488 28 M N -2.659 116.934 119.600 -0.010 0.000 2.653 28 M HA -0.254 4.195 4.480 -0.051 0.000 0.203 28 M C -0.705 175.539 176.300 -0.092 0.000 0.502 28 M CA 1.670 56.962 55.300 -0.014 0.000 0.601 28 M CB -2.171 30.506 32.600 0.129 0.000 2.228 28 M HN 0.388 nan 8.290 nan 0.000 0.711 29 K N -0.813 119.459 120.400 -0.214 0.000 2.527 29 K HA 0.616 4.906 4.320 -0.051 0.000 0.260 29 K C -0.986 175.464 176.600 -0.250 0.000 0.937 29 K CA -0.756 55.414 56.287 -0.194 0.000 0.826 29 K CB 1.662 34.144 32.500 -0.030 0.000 1.359 29 K HN -0.089 nan 8.250 nan 0.000 0.434 30 Y N 1.896 122.210 120.300 0.023 0.000 2.436 30 Y HA 0.026 4.550 4.550 -0.044 0.000 0.336 30 Y C 1.334 177.288 175.900 0.090 0.000 1.049 30 Y CA -0.049 58.117 58.100 0.111 0.000 1.294 30 Y CB 0.510 39.099 38.460 0.216 0.000 1.179 30 Y HN 0.658 nan 8.280 nan 0.000 0.520 31 E N 1.321 121.650 120.200 0.215 0.000 2.268 31 E HA -0.062 4.258 4.350 -0.051 0.000 0.195 31 E C -0.108 176.567 176.600 0.125 0.000 0.995 31 E CA 0.923 57.401 56.400 0.129 0.000 0.836 31 E CB 0.179 29.933 29.700 0.091 0.000 0.763 31 E HN 0.521 nan 8.360 nan 0.000 0.491 32 T N 2.327 116.978 114.554 0.161 0.000 3.154 32 T HA 0.148 4.467 4.350 -0.051 0.000 0.381 32 T C -2.068 172.731 174.700 0.164 0.000 1.368 32 T CA -1.311 60.865 62.100 0.126 0.000 1.155 32 T CB 1.454 70.372 68.868 0.082 0.000 1.120 32 T HN 0.011 nan 8.240 nan 0.000 0.570 33 P HA 0.045 nan 4.420 nan 0.000 0.233 33 P C 0.192 177.527 177.300 0.059 0.000 1.167 33 P CA 0.625 63.790 63.100 0.109 0.000 0.770 33 P CB 0.610 32.363 31.700 0.088 0.000 0.837 34 E N 0.209 120.457 120.200 0.081 0.000 2.316 34 E HA 0.392 4.712 4.350 -0.051 0.000 0.254 34 E C -1.700 174.970 176.600 0.117 0.000 0.902 34 E CA -0.875 55.571 56.400 0.077 0.000 0.801 34 E CB 0.809 30.568 29.700 0.098 0.000 1.270 34 E HN -0.145 nan 8.360 nan 0.000 0.414 35 L N 4.853 126.111 121.223 0.058 0.000 2.322 35 L HA 0.434 4.744 4.340 -0.051 0.000 0.281 35 L C -1.334 175.502 176.870 -0.056 0.000 1.014 35 L CA -0.444 54.423 54.840 0.046 0.000 0.815 35 L CB 1.309 43.363 42.059 -0.009 0.000 1.247 35 L HN 0.580 nan 8.230 nan 0.000 0.421 36 H N 4.955 124.003 119.070 -0.037 0.000 2.511 36 H HA 0.648 5.173 4.556 -0.052 0.000 0.328 36 H C -0.583 174.712 175.328 -0.054 0.000 1.044 36 H CA -0.456 55.566 56.048 -0.044 0.000 1.212 36 H CB 1.834 31.579 29.762 -0.028 0.000 1.428 36 H HN 0.599 nan 8.280 nan 0.000 0.483 37 V N 0.480 120.385 119.914 -0.015 0.000 3.156 37 V HA 0.584 4.674 4.120 -0.051 0.000 0.311 37 V C -0.500 175.597 176.094 0.005 0.000 1.208 37 V CA -1.196 61.094 62.300 -0.018 0.000 1.063 37 V CB 2.480 34.263 31.823 -0.068 0.000 1.098 37 V HN 0.560 nan 8.190 nan 0.000 0.452 38 K N 0.507 120.919 120.400 0.019 0.000 2.123 38 K HA 0.693 4.983 4.320 -0.051 0.000 0.248 38 K C -0.873 175.759 176.600 0.053 0.000 0.969 38 K CA -0.888 55.419 56.287 0.034 0.000 0.882 38 K CB 2.025 34.542 32.500 0.029 0.000 1.080 38 K HN 0.544 nan 8.250 nan 0.000 0.441 39 V N 2.051 122.002 119.914 0.062 0.000 2.584 39 V HA -0.005 4.085 4.120 -0.051 0.000 0.303 39 V C 1.416 177.548 176.094 0.063 0.000 1.035 39 V CA 1.977 64.324 62.300 0.078 0.000 1.172 39 V CB -0.022 31.840 31.823 0.066 0.000 0.896 39 V HN 1.156 nan 8.190 nan 0.000 0.486 40 G N 3.718 112.562 108.800 0.073 0.000 2.213 40 G HA2 -0.182 3.747 3.960 -0.051 0.000 0.236 40 G HA3 -0.182 3.747 3.960 -0.051 0.000 0.236 40 G C -0.067 174.861 174.900 0.048 0.000 0.991 40 G CA 0.027 45.154 45.100 0.045 0.000 0.629 40 G HN 0.673 nan 8.290 nan 0.000 0.517 41 D N 1.351 121.795 120.400 0.074 0.000 2.341 41 D HA 0.518 5.128 4.640 -0.051 0.000 0.245 41 D C 0.472 176.833 176.300 0.102 0.000 1.106 41 D CA 0.603 54.642 54.000 0.066 0.000 0.905 41 D CB 1.080 41.910 40.800 0.051 0.000 1.202 41 D HN 0.079 nan 8.370 nan 0.000 0.426 42 T N 1.226 115.809 114.554 0.048 0.000 2.767 42 T HA 0.388 4.708 4.350 -0.051 0.000 0.288 42 T C 0.068 174.779 174.700 0.017 0.000 0.963 42 T CA -0.597 61.524 62.100 0.034 0.000 1.019 42 T CB 1.034 69.898 68.868 -0.008 0.000 0.923 42 T HN -0.037 nan 8.240 nan 0.000 0.468 43 V N 3.704 123.634 119.914 0.027 0.000 2.483 43 V HA 0.530 4.620 4.120 -0.051 0.000 0.295 43 V C 0.286 176.240 176.094 -0.233 0.000 1.035 43 V CA -0.658 61.531 62.300 -0.186 0.000 0.896 43 V CB 1.951 33.583 31.823 -0.317 0.000 0.986 43 V HN 0.948 nan 8.190 nan 0.000 0.447 44 T N 4.120 118.503 114.554 -0.285 0.000 2.809 44 T HA 0.393 4.713 4.350 -0.051 0.000 0.284 44 T C -0.696 173.898 174.700 -0.178 0.000 0.992 44 T CA -0.297 61.746 62.100 -0.096 0.000 0.957 44 T CB 0.698 69.580 68.868 0.023 0.000 0.942 44 T HN 0.556 nan 8.240 nan 0.000 0.439 45 W N 3.609 124.942 121.300 0.054 0.000 2.316 45 W HA 0.571 5.198 4.660 -0.055 0.000 0.321 45 W C -0.295 176.248 176.519 0.039 0.000 1.203 45 W CA -0.869 56.523 57.345 0.078 0.000 1.214 45 W CB 0.724 30.257 29.460 0.123 0.000 1.169 45 W HN 0.409 nan 8.180 nan 0.000 0.561 46 I N 3.273 123.981 120.570 0.231 0.000 2.478 46 I HA 0.053 4.193 4.170 -0.051 0.000 0.287 46 I C 0.004 176.212 176.117 0.151 0.000 1.042 46 I CA -0.860 60.515 61.300 0.125 0.000 1.067 46 I CB 1.576 39.611 38.000 0.059 0.000 1.233 46 I HN 0.239 nan 8.210 nan 0.000 0.431 47 N N 5.825 124.608 118.700 0.137 0.000 2.420 47 N HA 0.147 4.857 4.740 -0.051 0.000 0.262 47 N C 0.542 176.115 175.510 0.105 0.000 1.144 47 N CA 0.018 53.158 53.050 0.150 0.000 0.952 47 N CB 0.827 39.415 38.487 0.168 0.000 1.081 47 N HN 0.383 nan 8.380 nan 0.000 0.480 48 R N 1.789 122.349 120.500 0.100 0.000 2.362 48 R HA 0.129 4.438 4.340 -0.051 0.000 0.227 48 R C -0.111 176.231 176.300 0.070 0.000 0.905 48 R CA 0.101 56.244 56.100 0.072 0.000 1.067 48 R CB -0.258 30.078 30.300 0.059 0.000 1.078 48 R HN 0.767 nan 8.270 nan 0.000 0.516 49 E N -1.792 118.466 120.200 0.097 0.000 2.410 49 E HA 0.618 4.938 4.350 -0.051 0.000 0.269 49 E C 0.030 176.665 176.600 0.058 0.000 0.937 49 E CA -0.540 55.907 56.400 0.079 0.000 0.793 49 E CB 1.086 30.842 29.700 0.093 0.000 1.314 49 E HN -0.190 nan 8.360 nan 0.000 0.447 50 A N 1.068 123.904 122.820 0.027 0.000 1.902 50 A HA -0.098 4.192 4.320 -0.051 0.000 0.217 50 A C 1.333 178.895 177.584 -0.036 0.000 1.181 50 A CA 1.398 53.436 52.037 0.001 0.000 0.623 50 A CB -0.602 18.398 19.000 0.000 0.000 0.818 50 A HN 0.682 nan 8.150 nan 0.000 0.443 51 M N 1.150 120.710 119.600 -0.067 0.000 2.260 51 M HA 0.373 4.822 4.480 -0.051 0.000 0.348 51 M C 0.606 176.706 176.300 -0.333 0.000 1.342 51 M CA 0.254 55.448 55.300 -0.177 0.000 1.040 51 M CB 0.106 32.574 32.600 -0.221 0.000 1.810 51 M HN 0.244 nan 8.290 nan 0.000 0.453 52 G N 4.588 113.236 108.800 -0.253 0.000 2.432 52 G HA2 0.283 4.213 3.960 -0.051 0.000 0.239 52 G HA3 0.283 4.213 3.960 -0.051 0.000 0.239 52 G C -0.804 173.856 174.900 -0.400 0.000 1.291 52 G CA -0.366 44.596 45.100 -0.229 0.000 0.863 52 G HN 0.858 nan 8.290 nan 0.000 0.560 53 H N 0.767 119.846 119.070 0.015 0.000 2.961 53 H HA 0.360 4.883 4.556 -0.054 0.000 0.371 53 H C -0.108 175.204 175.328 -0.027 0.000 1.190 53 H CA -0.709 55.346 56.048 0.011 0.000 1.138 53 H CB 2.626 32.389 29.762 0.002 0.000 1.816 53 H HN 0.707 nan 8.280 nan 0.000 0.551 54 N N -0.062 118.697 118.700 0.098 0.000 3.229 54 N HA 0.421 5.130 4.740 -0.051 0.000 0.315 54 N C -1.010 174.464 175.510 -0.059 0.000 1.520 54 N CA -0.630 52.389 53.050 -0.053 0.000 0.769 54 N CB 1.324 39.719 38.487 -0.154 0.000 1.766 54 N HN 0.322 nan 8.380 nan 0.000 0.618 55 V N -3.161 116.590 119.914 -0.272 0.000 2.604 55 V HA 0.643 4.733 4.120 -0.051 0.000 0.305 55 V C -0.988 174.947 176.094 -0.265 0.000 1.043 55 V CA -0.601 61.446 62.300 -0.422 0.000 0.888 55 V CB 1.178 32.316 31.823 -1.142 0.000 0.995 55 V HN 0.982 nan 8.190 nan 0.000 0.429 56 H N 4.001 122.791 119.070 -0.466 0.000 3.018 56 H HA 0.654 5.180 4.556 -0.050 0.000 0.334 56 H C -2.054 173.029 175.328 -0.408 0.000 0.983 56 H CA -0.857 54.958 56.048 -0.389 0.000 1.363 56 H CB 1.531 30.941 29.762 -0.587 0.000 1.668 56 H HN 0.682 nan 8.280 nan 0.000 0.513 57 F N 5.460 125.533 119.950 0.205 0.000 2.427 57 F HA 0.236 4.735 4.527 -0.046 0.000 0.346 57 F C 0.435 176.389 175.800 0.257 0.000 1.120 57 F CA -0.803 57.319 58.000 0.203 0.000 1.033 57 F CB 1.295 40.387 39.000 0.154 0.000 1.126 57 F HN 0.290 nan 8.300 nan 0.000 0.462 58 V N 1.033 121.144 119.914 0.329 0.000 3.319 58 V HA 0.721 4.810 4.120 -0.051 0.000 0.303 58 V C 0.608 176.839 176.094 0.228 0.000 1.094 58 V CA -1.189 61.269 62.300 0.264 0.000 1.106 58 V CB 0.363 32.279 31.823 0.155 0.000 1.099 58 V HN 0.934 nan 8.190 nan 0.000 0.476 59 A N 1.452 124.376 122.820 0.174 0.000 2.531 59 A HA 0.504 4.794 4.320 -0.051 0.000 0.236 59 A C 1.575 179.232 177.584 0.121 0.000 1.062 59 A CA 0.575 52.688 52.037 0.128 0.000 0.760 59 A CB -0.756 18.301 19.000 0.096 0.000 0.995 59 A HN 2.821 nan 8.150 nan 0.000 0.501 60 G N 0.602 109.466 108.800 0.107 0.000 2.199 60 G HA2 -0.258 3.672 3.960 -0.051 0.000 0.254 60 G HA3 -0.258 3.672 3.960 -0.051 0.000 0.254 60 G C 0.841 175.829 174.900 0.146 0.000 0.982 60 G CA 0.704 45.867 45.100 0.105 0.000 0.632 60 G HN 1.192 nan 8.290 nan 0.000 0.529 61 V N 0.463 120.493 119.914 0.193 0.000 2.283 61 V HA 0.191 4.281 4.120 -0.051 0.000 0.239 61 V C 2.458 178.701 176.094 0.249 0.000 1.035 61 V CA 2.019 64.495 62.300 0.294 0.000 1.018 61 V CB -0.288 31.777 31.823 0.403 0.000 0.658 61 V HN 0.321 nan 8.190 nan 0.000 0.459 62 L N -0.597 120.664 121.223 0.064 0.000 2.640 62 L HA 0.556 4.865 4.340 -0.051 0.000 0.230 62 L C 0.740 177.543 176.870 -0.112 0.000 1.123 62 L CA 0.565 55.306 54.840 -0.165 0.000 0.900 62 L CB 0.275 42.079 42.059 -0.425 0.000 1.146 62 L HN 0.527 nan 8.230 nan 0.000 0.484 63 G N -0.851 107.941 108.800 -0.013 0.000 2.327 63 G HA2 0.047 3.977 3.960 -0.051 0.000 0.291 63 G HA3 0.047 3.977 3.960 -0.051 0.000 0.291 63 G C -0.424 174.491 174.900 0.025 0.000 1.290 63 G CA -0.546 44.549 45.100 -0.009 0.000 0.857 63 G HN -0.076 nan 8.290 nan 0.000 0.520 64 E N -0.002 120.208 120.200 0.017 0.000 2.031 64 E HA 0.234 4.554 4.350 -0.051 0.000 0.193 64 E C 1.773 178.395 176.600 0.036 0.000 0.994 64 E CA 1.567 57.983 56.400 0.027 0.000 0.800 64 E CB -0.156 29.554 29.700 0.017 0.000 0.752 64 E HN 0.847 nan 8.360 nan 0.000 0.447 65 A N 0.557 123.393 122.820 0.027 0.000 2.286 65 A HA 0.650 4.939 4.320 -0.051 0.000 0.286 65 A C 0.114 177.733 177.584 0.058 0.000 1.097 65 A CA -0.127 51.931 52.037 0.035 0.000 0.821 65 A CB 0.408 19.416 19.000 0.013 0.000 1.076 65 A HN 0.243 nan 8.150 nan 0.000 0.490 66 A N 0.233 123.103 122.820 0.083 0.000 2.531 66 A HA 0.410 4.699 4.320 -0.051 0.000 0.236 66 A C 0.020 177.642 177.584 0.063 0.000 1.062 66 A CA 0.048 52.162 52.037 0.129 0.000 0.760 66 A CB -0.182 18.923 19.000 0.175 0.000 0.995 66 A HN 1.134 nan 8.150 nan 0.000 0.501 67 L N 2.749 124.040 121.223 0.113 0.000 2.297 67 L HA 0.342 4.652 4.340 -0.051 0.000 0.277 67 L C 0.259 177.145 176.870 0.026 0.000 1.040 67 L CA -0.273 54.597 54.840 0.051 0.000 0.867 67 L CB 0.327 42.388 42.059 0.003 0.000 1.244 67 L HN 0.764 nan 8.230 nan 0.000 0.433 68 K N 4.361 124.659 120.400 -0.170 0.000 2.299 68 K HA 0.403 4.692 4.320 -0.051 0.000 0.268 68 K C 0.233 176.674 176.600 -0.264 0.000 1.075 68 K CA -0.466 55.585 56.287 -0.392 0.000 0.936 68 K CB 0.992 33.137 32.500 -0.591 0.000 1.228 68 K HN 0.670 nan 8.250 nan 0.000 0.454 69 G N 4.345 112.982 108.800 -0.272 0.000 2.636 69 G HA2 0.174 4.104 3.960 -0.051 0.000 0.246 69 G HA3 0.174 4.104 3.960 -0.051 0.000 0.246 69 G C -2.329 172.284 174.900 -0.479 0.000 1.216 69 G CA -0.997 43.805 45.100 -0.495 0.000 0.854 69 G HN 0.497 nan 8.290 nan 0.000 0.572 70 P HA 0.137 nan 4.420 nan 0.000 0.274 70 P C -0.187 176.938 177.300 -0.291 0.000 1.231 70 P CA -0.427 62.466 63.100 -0.345 0.000 0.790 70 P CB 0.818 32.348 31.700 -0.284 0.000 0.951 71 M N 2.277 121.774 119.600 -0.172 0.000 2.217 71 M HA 0.201 4.650 4.480 -0.051 0.000 0.352 71 M C 0.541 176.789 176.300 -0.086 0.000 1.376 71 M CA 0.553 55.784 55.300 -0.115 0.000 1.107 71 M CB -0.728 31.820 32.600 -0.087 0.000 1.723 71 M HN 0.353 nan 8.290 nan 0.000 0.461 72 M N 3.496 123.065 119.600 -0.053 0.000 2.144 72 M HA 0.257 4.707 4.480 -0.051 0.000 0.356 72 M C 0.507 176.805 176.300 -0.003 0.000 1.217 72 M CA -0.126 55.164 55.300 -0.016 0.000 1.087 72 M CB 1.092 33.710 32.600 0.030 0.000 1.609 72 M HN 0.494 nan 8.290 nan 0.000 0.467 73 K N 1.646 122.042 120.400 -0.007 0.000 2.155 73 K HA 0.277 4.566 4.320 -0.051 0.000 0.237 73 K C -0.041 176.569 176.600 0.016 0.000 1.040 73 K CA -0.757 55.528 56.287 -0.003 0.000 0.912 73 K CB 0.536 33.033 32.500 -0.004 0.000 1.137 73 K HN 0.483 nan 8.250 nan 0.000 0.498 74 K N 1.750 122.161 120.400 0.017 0.000 2.489 74 K HA -0.138 4.152 4.320 -0.051 0.000 0.278 74 K C -0.467 176.150 176.600 0.028 0.000 1.000 74 K CA 0.647 56.952 56.287 0.031 0.000 1.012 74 K CB 0.249 32.764 32.500 0.025 0.000 0.903 74 K HN 0.478 nan 8.250 nan 0.000 0.485 75 E N 1.189 121.409 120.200 0.033 0.000 2.637 75 E HA -0.246 4.074 4.350 -0.051 0.000 0.265 75 E C -0.944 175.660 176.600 0.007 0.000 1.073 75 E CA 1.052 57.467 56.400 0.025 0.000 0.778 75 E CB -1.241 28.475 29.700 0.027 0.000 1.362 75 E HN 0.692 nan 8.360 nan 0.000 0.413 76 Q N -0.809 118.989 119.800 -0.003 0.000 2.297 76 Q HA 0.784 5.094 4.340 -0.051 0.000 0.268 76 Q C -0.231 175.711 176.000 -0.097 0.000 1.045 76 Q CA -0.278 55.493 55.803 -0.053 0.000 0.861 76 Q CB 2.310 31.029 28.738 -0.032 0.000 1.344 76 Q HN 0.203 nan 8.270 nan 0.000 0.452 77 A N 1.253 123.897 122.820 -0.293 0.000 2.469 77 A HA 0.760 5.050 4.320 -0.051 0.000 0.299 77 A C -2.080 175.215 177.584 -0.480 0.000 1.098 77 A CA -0.444 51.348 52.037 -0.407 0.000 0.737 77 A CB 1.536 20.138 19.000 -0.664 0.000 1.312 77 A HN 0.661 nan 8.150 nan 0.000 0.414 78 Y N 0.292 120.438 120.300 -0.257 0.000 2.482 78 Y HA 0.593 5.112 4.550 -0.051 0.000 0.334 78 Y C -0.685 175.384 175.900 0.281 0.000 1.091 78 Y CA -0.477 57.633 58.100 0.017 0.000 1.027 78 Y CB 2.019 40.514 38.460 0.058 0.000 1.306 78 Y HN 0.677 nan 8.280 nan 0.000 0.446 79 S N 5.517 121.094 115.700 -0.205 0.000 2.568 79 S HA 0.823 5.263 4.470 -0.051 0.000 0.302 79 S C -1.392 172.988 174.600 -0.367 0.000 1.082 79 S CA -0.783 57.359 58.200 -0.097 0.000 1.009 79 S CB 1.499 64.739 63.200 0.066 0.000 1.069 79 S HN 0.578 nan 8.310 nan 0.000 0.500 80 L N 1.618 122.768 121.223 -0.121 0.000 2.431 80 L HA 0.512 4.822 4.340 -0.051 0.000 0.266 80 L C -0.663 176.029 176.870 -0.297 0.000 0.978 80 L CA -0.585 54.076 54.840 -0.298 0.000 0.822 80 L CB 2.474 44.304 42.059 -0.382 0.000 1.310 80 L HN 0.527 nan 8.230 nan 0.000 0.409 81 T N 2.370 116.709 114.554 -0.359 0.000 2.756 81 T HA 0.505 4.825 4.350 -0.051 0.000 0.290 81 T C -0.511 173.980 174.700 -0.348 0.000 0.985 81 T CA -0.211 61.757 62.100 -0.220 0.000 0.955 81 T CB 0.220 69.002 68.868 -0.143 0.000 0.930 81 T HN 0.079 nan 8.240 nan 0.000 0.451 82 F N 2.542 122.433 119.950 -0.099 0.000 2.411 82 F HA 0.326 4.822 4.527 -0.051 0.000 0.350 82 F C 1.860 177.618 175.800 -0.069 0.000 1.114 82 F CA -0.647 57.282 58.000 -0.118 0.000 1.135 82 F CB 1.324 40.281 39.000 -0.073 0.000 1.120 82 F HN 0.600 nan 8.300 nan 0.000 0.495 83 T N -1.663 112.915 114.554 0.038 0.000 3.044 83 T HA 0.219 4.539 4.350 -0.051 0.000 0.260 83 T C 0.060 174.800 174.700 0.068 0.000 1.019 83 T CA -0.216 61.901 62.100 0.029 0.000 0.921 83 T CB -0.041 68.809 68.868 -0.031 0.000 1.053 83 T HN 0.601 nan 8.240 nan 0.000 0.533 84 E N 0.559 120.836 120.200 0.128 0.000 2.308 84 E HA 0.627 4.947 4.350 -0.051 0.000 0.275 84 E C -0.924 175.830 176.600 0.257 0.000 0.890 84 E CA -0.981 55.514 56.400 0.158 0.000 0.754 84 E CB 2.051 31.842 29.700 0.151 0.000 1.207 84 E HN 0.325 nan 8.360 nan 0.000 0.426 85 A N 2.404 125.326 122.820 0.171 0.000 2.483 85 A HA 0.630 4.920 4.320 -0.051 0.000 0.238 85 A C 0.581 178.224 177.584 0.099 0.000 1.070 85 A CA 0.998 53.115 52.037 0.133 0.000 0.770 85 A CB 0.220 19.258 19.000 0.064 0.000 1.008 85 A HN 0.834 nan 8.150 nan 0.000 0.497 86 G N -0.388 108.371 108.800 -0.069 0.000 2.327 86 G HA2 0.464 4.394 3.960 -0.051 0.000 0.291 86 G HA3 0.464 4.394 3.960 -0.051 0.000 0.291 86 G C -0.890 173.614 174.900 -0.660 0.000 1.290 86 G CA -0.137 44.730 45.100 -0.389 0.000 0.857 86 G HN 0.942 nan 8.290 nan 0.000 0.520 87 T N 0.908 115.021 114.554 -0.735 0.000 2.786 87 T HA 0.601 4.920 4.350 -0.051 0.000 0.283 87 T C -1.537 172.845 174.700 -0.531 0.000 0.992 87 T CA 0.003 61.803 62.100 -0.499 0.000 0.954 87 T CB 0.736 69.465 68.868 -0.231 0.000 0.934 87 T HN 0.384 nan 8.240 nan 0.000 0.440 88 Y N 1.918 122.303 120.300 0.142 0.000 2.447 88 Y HA 0.317 4.836 4.550 -0.052 0.000 0.325 88 Y C 0.447 176.592 175.900 0.408 0.000 0.976 88 Y CA -1.380 56.921 58.100 0.336 0.000 1.280 88 Y CB 0.669 39.393 38.460 0.440 0.000 1.104 88 Y HN 0.546 nan 8.280 nan 0.000 0.486 89 D N 3.022 123.643 120.400 0.368 0.000 2.304 89 D HA 0.228 4.838 4.640 -0.051 0.000 0.247 89 D C -0.556 175.776 176.300 0.053 0.000 1.089 89 D CA 0.341 54.425 54.000 0.142 0.000 0.910 89 D CB 1.466 42.298 40.800 0.053 0.000 1.199 89 D HN 0.564 nan 8.370 nan 0.000 0.426 90 Y N -1.449 118.662 120.300 -0.315 0.000 2.655 90 Y HA 0.519 5.039 4.550 -0.049 0.000 0.336 90 Y C -0.531 175.205 175.900 -0.272 0.000 1.154 90 Y CA -1.080 56.634 58.100 -0.644 0.000 1.055 90 Y CB 1.475 39.028 38.460 -1.513 0.000 1.295 90 Y HN 0.445 nan 8.280 nan 0.000 0.465 91 H N -0.423 118.556 119.070 -0.152 0.000 2.960 91 H HA 0.563 5.088 4.556 -0.052 0.000 0.338 91 H C -1.449 173.949 175.328 0.117 0.000 1.261 91 H CA -1.280 54.750 56.048 -0.031 0.000 1.136 91 H CB 1.582 31.269 29.762 -0.125 0.000 1.875 91 H HN 1.064 nan 8.280 nan 0.000 0.550 92 C N 2.314 121.720 119.300 0.176 0.000 2.307 92 C HA 0.262 4.691 4.460 -0.051 0.000 0.340 92 C C 1.809 176.852 174.990 0.089 0.000 1.275 92 C CA 0.347 59.422 59.018 0.094 0.000 1.811 92 C CB -0.403 27.378 27.740 0.069 0.000 2.372 92 C HN 0.882 nan 8.230 nan 0.000 0.531 93 T N 6.176 120.753 114.554 0.038 0.000 2.622 93 T HA -0.091 4.229 4.350 -0.051 0.000 0.266 93 T C -0.664 174.033 174.700 -0.004 0.000 1.047 93 T CA 2.341 64.515 62.100 0.125 0.000 1.159 93 T CB -0.914 68.022 68.868 0.112 0.000 0.863 93 T HN 0.788 nan 8.240 nan 0.000 0.422 94 P HA -0.038 nan 4.420 nan 0.000 0.229 94 P C -0.000 176.887 177.300 -0.687 0.000 1.160 94 P CA 1.162 64.016 63.100 -0.410 0.000 0.777 94 P CB 0.126 31.510 31.700 -0.526 0.000 0.814 95 H N -0.053 118.941 119.070 -0.127 0.000 2.336 95 H HA 0.233 4.763 4.556 -0.043 0.000 0.230 95 H C -1.903 173.054 175.328 -0.619 0.000 1.426 95 H CA -1.661 54.119 56.048 -0.447 0.000 1.359 95 H CB 0.962 30.362 29.762 -0.604 0.000 1.555 95 H HN 0.190 nan 8.280 nan 0.000 0.512 96 P HA -0.105 nan 4.420 nan 0.000 0.237 96 P C 1.419 178.638 177.300 -0.134 0.000 1.178 96 P CA 0.338 63.362 63.100 -0.127 0.000 0.766 96 P CB -0.358 31.251 31.700 -0.152 0.000 0.876 97 F N -1.366 118.613 119.950 0.049 0.000 2.333 97 F HA 0.093 4.614 4.527 -0.010 0.000 0.300 97 F C 1.099 176.917 175.800 0.030 0.000 1.083 97 F CA -0.132 57.882 58.000 0.024 0.000 1.395 97 F CB -1.689 37.324 39.000 0.023 0.000 1.056 97 F HN -0.269 nan 8.300 nan 0.000 0.529 98 M N 2.793 122.192 119.600 -0.334 0.000 2.143 98 M HA 0.304 4.754 4.480 -0.051 0.000 0.348 98 M C -0.350 176.004 176.300 0.089 0.000 1.375 98 M CA 0.398 55.608 55.300 -0.149 0.000 1.124 98 M CB 0.601 32.948 32.600 -0.422 0.000 1.669 98 M HN -0.004 nan 8.290 nan 0.000 0.469 99 R N 2.011 122.595 120.500 0.139 0.000 2.686 99 R HA 0.834 5.144 4.340 -0.051 0.000 0.283 99 R C -0.398 175.839 176.300 -0.105 0.000 0.978 99 R CA -0.674 55.433 56.100 0.012 0.000 0.897 99 R CB 2.291 32.572 30.300 -0.031 0.000 1.192 99 R HN 0.888 nan 8.270 nan 0.000 0.457 100 G N 0.770 109.142 108.800 -0.713 0.000 2.727 100 G HA2 0.624 4.554 3.960 -0.051 0.000 0.289 100 G HA3 0.624 4.554 3.960 -0.051 0.000 0.289 100 G C -1.526 172.849 174.900 -0.875 0.000 1.418 100 G CA -0.733 43.844 45.100 -0.872 0.000 0.818 100 G HN 0.476 nan 8.290 nan 0.000 0.486 101 K N -1.355 118.864 120.400 -0.302 0.000 2.527 101 K HA 0.704 4.994 4.320 -0.051 0.000 0.260 101 K C -1.806 174.932 176.600 0.230 0.000 0.937 101 K CA -0.869 55.442 56.287 0.039 0.000 0.826 101 K CB 2.429 34.918 32.500 -0.019 0.000 1.359 101 K HN 0.361 nan 8.250 nan 0.000 0.434 102 V N 2.252 122.347 119.914 0.301 0.000 2.384 102 V HA 0.321 4.411 4.120 -0.051 0.000 0.287 102 V C -0.625 175.406 176.094 -0.105 0.000 1.020 102 V CA -0.869 61.454 62.300 0.038 0.000 0.850 102 V CB 1.532 33.258 31.823 -0.163 0.000 0.987 102 V HN 0.594 nan 8.190 nan 0.000 0.436 103 V N 5.966 125.697 119.914 -0.305 0.000 2.350 103 V HA 0.397 4.487 4.120 -0.051 0.000 0.276 103 V C -0.053 175.890 176.094 -0.251 0.000 1.028 103 V CA -0.493 61.588 62.300 -0.365 0.000 0.860 103 V CB 1.663 33.060 31.823 -0.710 0.000 0.990 103 V HN 0.622 nan 8.190 nan 0.000 0.453 104 V N 5.555 125.394 119.914 -0.124 0.000 2.370 104 V HA 0.506 4.595 4.120 -0.051 0.000 0.283 104 V C 0.054 176.155 176.094 0.012 0.000 1.023 104 V CA -0.461 61.825 62.300 -0.023 0.000 0.857 104 V CB 1.372 33.273 31.823 0.131 0.000 0.985 104 V HN 0.964 nan 8.190 nan 0.000 0.443 105 E N 0.000 120.217 120.200 0.028 0.000 2.725 105 E HA 0.000 4.320 4.350 -0.051 0.000 0.291 105 E CA 0.000 56.423 56.400 0.039 0.000 0.976 105 E CB 0.000 29.736 29.700 0.060 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440