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 1kx4_1_B DATA FIRST_RESID 20 DATA SEQUENCE KVLRDNIQGI TKPAIRRLAR RGGVKRISGL IYEETRGVLK VFLENVIRDA DATA SEQUENCE VTYTEHAKRK TVTAMDVVYA LKRQGRTLYG FGG 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.602 176.600 0.003 0.000 0.988 20 K CA 0.000 56.289 56.287 0.003 0.000 0.838 20 K CB 0.000 32.502 32.500 0.003 0.000 1.064 21 V N 5.430 125.346 119.914 0.003 0.000 2.763 21 V HA 0.240 4.360 4.120 0.000 0.000 0.306 21 V C -0.565 175.532 176.094 0.004 0.000 1.059 21 V CA 0.182 62.484 62.300 0.004 0.000 1.138 21 V CB 0.219 32.044 31.823 0.003 0.000 0.940 21 V HN 0.611 nan 8.190 nan 0.000 0.489 22 L N 7.884 129.109 121.223 0.005 0.000 2.272 22 L HA 0.669 5.009 4.340 0.000 0.000 0.289 22 L C 0.151 177.025 176.870 0.006 0.000 1.032 22 L CA -0.421 54.423 54.840 0.005 0.000 0.810 22 L CB 1.087 43.150 42.059 0.006 0.000 1.205 22 L HN 0.725 nan 8.230 nan 0.000 0.422 23 R N 1.500 122.003 120.500 0.006 0.000 2.698 23 R HA 0.325 4.665 4.340 0.000 0.000 0.275 23 R C -0.644 175.660 176.300 0.007 0.000 1.001 23 R CA -1.009 55.094 56.100 0.006 0.000 0.896 23 R CB 1.499 31.802 30.300 0.006 0.000 1.218 23 R HN 0.482 nan 8.270 nan 0.000 0.462 24 D N 0.586 120.991 120.400 0.009 0.000 2.882 24 D HA -0.183 4.457 4.640 0.000 0.000 0.229 24 D C 0.200 176.506 176.300 0.010 0.000 1.167 24 D CA 0.844 54.850 54.000 0.009 0.000 0.759 24 D CB -0.592 40.213 40.800 0.008 0.000 1.088 24 D HN 0.588 nan 8.370 nan 0.000 0.425 25 N N -0.200 118.507 118.700 0.010 0.000 2.520 25 N HA -0.102 4.638 4.740 0.000 0.000 0.185 25 N C 1.790 177.308 175.510 0.013 0.000 1.068 25 N CA 0.302 53.358 53.050 0.010 0.000 0.911 25 N CB 0.014 38.507 38.487 0.010 0.000 0.961 25 N HN 0.427 nan 8.380 nan 0.000 0.446 26 I N 1.617 122.197 120.570 0.016 0.000 2.850 26 I HA -0.168 4.002 4.170 0.000 0.000 0.266 26 I C 1.826 177.953 176.117 0.018 0.000 1.257 26 I CA 1.052 62.364 61.300 0.021 0.000 1.465 26 I CB -0.060 37.955 38.000 0.025 0.000 1.091 26 I HN -0.016 nan 8.210 nan 0.000 0.467 27 Q N -0.034 119.774 119.800 0.013 0.000 2.245 27 Q HA 0.094 4.434 4.340 0.000 0.000 0.201 27 Q C 2.221 178.221 176.000 -0.000 0.000 0.955 27 Q CA 1.075 56.883 55.803 0.007 0.000 0.870 27 Q CB -0.651 28.090 28.738 0.005 0.000 0.945 27 Q HN 0.580 nan 8.270 nan 0.000 0.461 28 G N 1.199 109.999 108.800 0.001 0.000 2.479 28 G HA2 -0.159 3.801 3.960 0.000 0.000 0.220 28 G HA3 -0.159 3.801 3.960 0.000 0.000 0.220 28 G C 0.877 175.774 174.900 -0.005 0.000 1.115 28 G CA 0.134 45.233 45.100 -0.003 0.000 0.757 28 G HN 0.222 nan 8.290 nan 0.000 0.560 29 I N 3.520 124.090 120.570 0.001 0.000 2.268 29 I HA 0.086 4.256 4.170 0.000 0.000 0.298 29 I C 1.309 177.420 176.117 -0.010 0.000 1.185 29 I CA -0.322 60.979 61.300 0.001 0.000 1.548 29 I CB -1.529 36.480 38.000 0.015 0.000 1.492 29 I HN 0.035 nan 8.210 nan 0.000 0.711 30 T N 0.923 115.457 114.554 -0.032 0.000 2.734 30 T HA 0.056 4.406 4.350 0.000 0.000 0.314 30 T C 1.349 175.973 174.700 -0.126 0.000 1.057 30 T CA -0.337 61.721 62.100 -0.071 0.000 1.047 30 T CB 1.640 70.464 68.868 -0.072 0.000 0.991 30 T HN 0.589 nan 8.240 nan 0.000 0.540 31 K N 1.140 121.391 120.400 -0.249 0.000 2.009 31 K HA -0.074 4.246 4.320 0.000 0.000 0.210 31 K C -0.595 175.800 176.600 -0.340 0.000 1.049 31 K CA 1.359 57.319 56.287 -0.546 0.000 0.929 31 K CB -1.223 30.823 32.500 -0.758 0.000 0.714 31 K HN 0.522 nan 8.250 nan 0.000 0.440 32 P HA -0.156 nan 4.420 nan 0.000 0.216 32 P C 1.075 178.339 177.300 -0.059 0.000 1.150 32 P CA 1.883 64.917 63.100 -0.110 0.000 0.837 32 P CB -0.101 31.550 31.700 -0.082 0.000 0.786 33 A N -0.093 122.695 122.820 -0.054 0.000 1.933 33 A HA -0.136 4.184 4.320 0.000 0.000 0.218 33 A C 2.338 179.922 177.584 -0.000 0.000 1.175 33 A CA 1.331 53.355 52.037 -0.023 0.000 0.628 33 A CB -1.537 17.451 19.000 -0.021 0.000 0.814 33 A HN 0.135 nan 8.150 nan 0.000 0.444 34 I N -1.110 119.468 120.570 0.014 0.000 2.439 34 I HA -0.193 3.977 4.170 0.000 0.000 0.251 34 I C 2.633 178.812 176.117 0.103 0.000 1.139 34 I CA 1.344 62.692 61.300 0.079 0.000 1.438 34 I CB -0.245 37.868 38.000 0.190 0.000 1.085 34 I HN 0.386 nan 8.210 nan 0.000 0.427 35 R N 1.301 121.856 120.500 0.092 0.000 2.066 35 R HA -0.138 4.202 4.340 0.000 0.000 0.232 35 R C 2.462 178.791 176.300 0.048 0.000 1.131 35 R CA 1.354 57.514 56.100 0.100 0.000 0.955 35 R CB -0.107 30.230 30.300 0.062 0.000 0.851 35 R HN 0.216 nan 8.270 nan 0.000 0.432 36 R N 0.358 120.872 120.500 0.022 0.000 2.083 36 R HA -0.146 4.194 4.340 0.000 0.000 0.237 36 R C 2.449 178.756 176.300 0.011 0.000 1.137 36 R CA 1.842 57.949 56.100 0.012 0.000 0.951 36 R CB -0.548 29.753 30.300 0.002 0.000 0.851 36 R HN 0.273 nan 8.270 nan 0.000 0.434 37 L N 0.152 121.382 121.223 0.011 0.000 2.042 37 L HA -0.213 4.127 4.340 0.000 0.000 0.210 37 L C 2.671 179.542 176.870 0.003 0.000 1.076 37 L CA 1.461 56.302 54.840 0.001 0.000 0.749 37 L CB -0.584 41.472 42.059 -0.004 0.000 0.893 37 L HN 0.269 nan 8.230 nan 0.000 0.432 38 A N -0.638 122.192 122.820 0.017 0.000 2.015 38 A HA -0.145 4.175 4.320 0.000 0.000 0.219 38 A C 2.347 179.936 177.584 0.009 0.000 1.163 38 A CA 1.089 53.133 52.037 0.012 0.000 0.646 38 A CB -0.305 18.712 19.000 0.027 0.000 0.806 38 A HN 0.243 nan 8.150 nan 0.000 0.448 39 R N -0.426 120.081 120.500 0.012 0.000 2.057 39 R HA -0.057 4.283 4.340 0.000 0.000 0.229 39 R C 2.269 178.570 176.300 0.002 0.000 1.136 39 R CA 1.540 57.645 56.100 0.008 0.000 0.952 39 R CB -0.875 29.431 30.300 0.010 0.000 0.848 39 R HN 0.652 nan 8.270 nan 0.000 0.430 40 R N 0.372 120.872 120.500 -0.000 0.000 2.139 40 R HA -0.099 4.241 4.340 0.000 0.000 0.243 40 R C 1.754 178.050 176.300 -0.007 0.000 1.145 40 R CA 1.718 57.816 56.100 -0.004 0.000 0.976 40 R CB -0.467 29.829 30.300 -0.006 0.000 0.866 40 R HN 0.311 nan 8.270 nan 0.000 0.449 41 G N -1.481 107.314 108.800 -0.008 0.000 3.088 41 G HA2 0.177 4.137 3.960 0.000 0.000 0.212 41 G HA3 0.177 4.137 3.960 0.000 0.000 0.212 41 G C 0.776 175.670 174.900 -0.009 0.000 1.173 41 G CA 0.268 45.361 45.100 -0.012 0.000 0.779 41 G HN 0.538 nan 8.290 nan 0.000 0.540 42 G N -1.038 107.759 108.800 -0.005 0.000 2.162 42 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 42 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 42 G C 0.300 175.198 174.900 -0.004 0.000 0.976 42 G CA 0.185 45.282 45.100 -0.004 0.000 0.655 42 G HN 0.702 nan 8.290 nan 0.000 0.533 43 V N 0.779 120.692 119.914 -0.003 0.000 2.555 43 V HA 0.374 4.494 4.120 0.000 0.000 0.286 43 V C 1.494 177.590 176.094 0.003 0.000 1.044 43 V CA 0.981 63.279 62.300 -0.003 0.000 1.026 43 V CB 1.613 33.433 31.823 -0.005 0.000 0.981 43 V HN 0.393 nan 8.190 nan 0.000 0.480 44 K N 3.858 124.258 120.400 0.001 0.000 2.335 44 K HA 0.239 4.559 4.320 0.000 0.000 0.195 44 K C 0.874 177.479 176.600 0.007 0.000 1.058 44 K CA 0.125 56.414 56.287 0.004 0.000 0.988 44 K CB 0.475 32.976 32.500 0.002 0.000 0.880 44 K HN 0.587 nan 8.250 nan 0.000 0.513 45 R N 1.026 121.527 120.500 0.002 0.000 2.532 45 R HA 0.417 4.757 4.340 0.000 0.000 0.297 45 R C -1.489 174.805 176.300 -0.010 0.000 0.984 45 R CA -0.425 55.676 56.100 0.001 0.000 0.884 45 R CB 1.314 31.613 30.300 -0.002 0.000 1.182 45 R HN 0.032 nan 8.270 nan 0.000 0.442 46 I N 2.358 122.924 120.570 -0.007 0.000 2.406 46 I HA 0.227 4.397 4.170 0.000 0.000 0.290 46 I C 0.205 176.274 176.117 -0.081 0.000 0.999 46 I CA -0.689 60.583 61.300 -0.048 0.000 1.124 46 I CB 2.058 40.047 38.000 -0.018 0.000 1.289 46 I HN 0.531 nan 8.210 nan 0.000 0.441 47 S N 3.779 119.401 115.700 -0.131 0.000 2.565 47 S HA 0.219 4.689 4.470 0.000 0.000 0.276 47 S C 1.389 175.858 174.600 -0.219 0.000 1.326 47 S CA -0.029 58.095 58.200 -0.125 0.000 1.045 47 S CB 1.381 64.517 63.200 -0.107 0.000 0.918 47 S HN 0.851 nan 8.310 nan 0.000 0.505 48 G N 3.146 111.882 108.800 -0.107 0.000 2.535 48 G HA2 -0.056 3.904 3.960 0.000 0.000 0.218 48 G HA3 -0.056 3.904 3.960 0.000 0.000 0.218 48 G C 1.002 175.820 174.900 -0.135 0.000 1.122 48 G CA 0.486 45.549 45.100 -0.062 0.000 0.769 48 G HN 0.735 nan 8.290 nan 0.000 0.549 49 L N 0.394 121.524 121.223 -0.154 0.000 2.558 49 L HA 0.187 4.527 4.340 0.000 0.000 0.225 49 L C 2.269 179.025 176.870 -0.190 0.000 1.128 49 L CA -0.365 54.404 54.840 -0.119 0.000 0.868 49 L CB -0.059 41.956 42.059 -0.073 0.000 1.006 49 L HN 0.083 nan 8.230 nan 0.000 0.454 50 I N -0.475 119.871 120.570 -0.373 0.000 2.315 50 I HA -0.257 3.913 4.170 0.000 0.000 0.248 50 I C 2.478 178.404 176.117 -0.320 0.000 1.117 50 I CA 1.666 62.739 61.300 -0.379 0.000 1.404 50 I CB -0.721 36.996 38.000 -0.471 0.000 1.071 50 I HN 0.232 nan 8.210 nan 0.000 0.419 51 Y N 1.193 121.490 120.300 -0.005 0.000 2.165 51 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 51 Y C 2.607 178.505 175.900 -0.003 0.000 1.155 51 Y CA 0.882 58.979 58.100 -0.005 0.000 1.164 51 Y CB -0.873 37.584 38.460 -0.004 0.000 0.978 51 Y HN 0.178 nan 8.280 nan 0.000 0.513 52 E N -0.008 120.251 120.200 0.098 0.000 2.158 52 E HA -0.152 4.198 4.350 0.000 0.000 0.191 52 E C 2.081 178.698 176.600 0.028 0.000 0.982 52 E CA 0.842 57.279 56.400 0.062 0.000 0.823 52 E CB -0.038 29.689 29.700 0.046 0.000 0.766 52 E HN 0.453 nan 8.360 nan 0.000 0.468 53 E N 0.353 120.551 120.200 -0.003 0.000 2.077 53 E HA -0.105 4.245 4.350 0.000 0.000 0.193 53 E C 1.865 178.465 176.600 0.000 0.000 0.989 53 E CA 1.624 58.017 56.400 -0.012 0.000 0.800 53 E CB -0.177 29.499 29.700 -0.040 0.000 0.746 53 E HN 0.065 nan 8.360 nan 0.000 0.452 54 T N 0.263 114.820 114.554 0.006 0.000 2.777 54 T HA -0.063 4.287 4.350 0.000 0.000 0.266 54 T C 1.801 176.519 174.700 0.030 0.000 1.040 54 T CA 1.236 63.345 62.100 0.016 0.000 1.141 54 T CB -0.183 68.705 68.868 0.033 0.000 0.868 54 T HN 0.168 nan 8.240 nan 0.000 0.444 55 R N 0.553 121.081 120.500 0.047 0.000 2.105 55 R HA -0.055 4.285 4.340 0.000 0.000 0.239 55 R C 2.834 179.159 176.300 0.040 0.000 1.135 55 R CA 1.357 57.484 56.100 0.045 0.000 0.967 55 R CB -0.725 29.605 30.300 0.050 0.000 0.861 55 R HN 0.441 nan 8.270 nan 0.000 0.442 56 G N 0.473 109.294 108.800 0.035 0.000 2.433 56 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 56 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 56 G C 1.479 176.405 174.900 0.042 0.000 1.186 56 G CA 0.673 45.793 45.100 0.034 0.000 0.779 56 G HN 0.125 nan 8.290 nan 0.000 0.543 57 V N 0.856 120.793 119.914 0.037 0.000 2.287 57 V HA -0.153 3.967 4.120 0.000 0.000 0.248 57 V C 2.717 178.859 176.094 0.080 0.000 1.053 57 V CA 1.752 64.082 62.300 0.048 0.000 1.027 57 V CB -0.465 31.371 31.823 0.022 0.000 0.646 57 V HN 0.367 nan 8.190 nan 0.000 0.447 58 L N 0.405 121.661 121.223 0.056 0.000 2.046 58 L HA -0.177 4.163 4.340 0.000 0.000 0.208 58 L C 2.368 179.324 176.870 0.144 0.000 1.077 58 L CA 2.259 57.146 54.840 0.078 0.000 0.747 58 L CB -0.835 41.244 42.059 0.032 0.000 0.896 58 L HN 0.257 nan 8.230 nan 0.000 0.432 59 K N -1.086 119.371 120.400 0.095 0.000 2.026 59 K HA -0.141 4.179 4.320 0.000 0.000 0.208 59 K C 1.909 178.561 176.600 0.087 0.000 1.048 59 K CA 1.887 58.223 56.287 0.081 0.000 0.929 59 K CB -0.182 32.349 32.500 0.053 0.000 0.713 59 K HN 0.287 nan 8.250 nan 0.000 0.439 60 V N 0.963 120.931 119.914 0.090 0.000 2.407 60 V HA -0.229 3.891 4.120 0.000 0.000 0.248 60 V C 1.980 178.131 176.094 0.095 0.000 1.055 60 V CA 1.893 64.238 62.300 0.075 0.000 1.049 60 V CB -0.568 31.297 31.823 0.070 0.000 0.662 60 V HN 0.344 nan 8.190 nan 0.000 0.455 61 F N 0.239 120.191 119.950 0.003 0.000 2.075 61 F HA -0.166 4.361 4.527 0.000 0.000 0.297 61 F C 2.069 177.871 175.800 0.002 0.000 1.113 61 F CA 1.751 59.752 58.000 0.003 0.000 1.218 61 F CB -0.166 38.835 39.000 0.001 0.000 0.984 61 F HN 0.012 nan 8.300 nan 0.000 0.472 62 L N -0.054 121.272 121.223 0.172 0.000 2.141 62 L HA -0.181 4.159 4.340 0.000 0.000 0.209 62 L C 2.346 179.188 176.870 -0.046 0.000 1.094 62 L CA 1.379 56.249 54.840 0.051 0.000 0.763 62 L CB -0.630 41.501 42.059 0.119 0.000 0.908 62 L HN 0.212 nan 8.230 nan 0.000 0.437 63 E N -0.053 120.133 120.200 -0.024 0.000 2.051 63 E HA -0.200 4.150 4.350 0.000 0.000 0.192 63 E C 1.952 178.508 176.600 -0.073 0.000 0.991 63 E CA 1.211 57.591 56.400 -0.033 0.000 0.799 63 E CB 0.074 29.768 29.700 -0.010 0.000 0.748 63 E HN 0.443 nan 8.360 nan 0.000 0.449 64 N N 0.056 118.686 118.700 -0.118 0.000 2.120 64 N HA -0.129 4.611 4.740 0.000 0.000 0.188 64 N C 1.907 177.316 175.510 -0.170 0.000 1.024 64 N CA 0.962 53.929 53.050 -0.139 0.000 0.852 64 N CB -0.335 38.055 38.487 -0.161 0.000 1.003 64 N HN 0.024 nan 8.380 nan 0.000 0.424 65 V N 1.904 121.650 119.914 -0.280 0.000 2.283 65 V HA -0.105 4.015 4.120 0.000 0.000 0.243 65 V C 2.336 178.370 176.094 -0.101 0.000 1.039 65 V CA 1.054 63.215 62.300 -0.232 0.000 1.016 65 V CB -0.390 31.216 31.823 -0.362 0.000 0.650 65 V HN 0.201 nan 8.190 nan 0.000 0.449 66 I N -0.080 120.438 120.570 -0.086 0.000 2.264 66 I HA -0.280 3.890 4.170 0.000 0.000 0.248 66 I C 2.763 178.871 176.117 -0.015 0.000 1.111 66 I CA 1.729 63.009 61.300 -0.033 0.000 1.382 66 I CB -0.499 37.488 38.000 -0.022 0.000 1.060 66 I HN 0.274 nan 8.210 nan 0.000 0.418 67 R N 1.066 121.547 120.500 -0.031 0.000 2.091 67 R HA -0.224 4.116 4.340 0.000 0.000 0.238 67 R C 1.646 177.936 176.300 -0.017 0.000 1.136 67 R CA 2.221 58.306 56.100 -0.025 0.000 0.959 67 R CB -0.150 30.129 30.300 -0.036 0.000 0.856 67 R HN 0.314 nan 8.270 nan 0.000 0.437 68 D N -0.088 120.309 120.400 -0.006 0.000 2.194 68 D HA -0.011 4.629 4.640 0.000 0.000 0.204 68 D C 1.691 178.086 176.300 0.157 0.000 0.964 68 D CA 1.214 55.232 54.000 0.029 0.000 0.846 68 D CB -0.155 40.688 40.800 0.072 0.000 0.962 68 D HN 0.355 nan 8.370 nan 0.000 0.490 69 A N 0.548 123.454 122.820 0.144 0.000 1.877 69 A HA -0.140 4.180 4.320 0.000 0.000 0.216 69 A C 2.397 180.079 177.584 0.162 0.000 1.186 69 A CA 1.187 53.334 52.037 0.185 0.000 0.620 69 A CB -0.783 18.258 19.000 0.068 0.000 0.822 69 A HN 0.145 nan 8.150 nan 0.000 0.443 70 V N -0.230 119.731 119.914 0.079 0.000 2.626 70 V HA -0.188 3.932 4.120 0.000 0.000 0.252 70 V C 2.631 178.752 176.094 0.045 0.000 1.067 70 V CA 2.300 64.634 62.300 0.056 0.000 1.081 70 V CB -1.051 30.787 31.823 0.025 0.000 0.686 70 V HN 0.610 nan 8.190 nan 0.000 0.468 71 T N -1.110 113.443 114.554 -0.002 0.000 2.904 71 T HA -0.139 4.211 4.350 0.000 0.000 0.267 71 T C 1.696 176.347 174.700 -0.083 0.000 1.059 71 T CA 1.401 63.453 62.100 -0.080 0.000 1.137 71 T CB -0.284 68.467 68.868 -0.194 0.000 0.879 71 T HN 0.517 nan 8.240 nan 0.000 0.467 72 Y N 1.497 121.830 120.300 0.056 0.000 2.263 72 Y HA -0.109 4.441 4.550 0.000 0.000 0.292 72 Y C 2.956 178.926 175.900 0.117 0.000 1.130 72 Y CA 0.962 59.112 58.100 0.084 0.000 1.179 72 Y CB -0.621 37.906 38.460 0.111 0.000 0.998 72 Y HN 0.160 nan 8.280 nan 0.000 0.532 73 T N -0.212 114.480 114.554 0.229 0.000 2.643 73 T HA -0.190 4.160 4.350 0.000 0.000 0.264 73 T C 1.590 176.359 174.700 0.116 0.000 1.045 73 T CA 1.738 63.928 62.100 0.150 0.000 1.155 73 T CB -0.318 68.609 68.868 0.099 0.000 0.863 73 T HN 0.386 nan 8.240 nan 0.000 0.420 74 E N 0.130 120.384 120.200 0.089 0.000 2.118 74 E HA -0.204 4.146 4.350 0.000 0.000 0.195 74 E C 2.184 178.825 176.600 0.068 0.000 0.992 74 E CA 0.948 57.383 56.400 0.058 0.000 0.804 74 E CB -0.216 29.505 29.700 0.036 0.000 0.741 74 E HN 0.535 nan 8.360 nan 0.000 0.458 75 H N 0.384 119.463 119.070 0.014 0.000 2.423 75 H HA 0.066 4.622 4.556 0.000 0.000 0.297 75 H C 1.586 176.936 175.328 0.037 0.000 1.075 75 H CA 1.401 57.456 56.048 0.012 0.000 1.342 75 H CB 0.186 29.945 29.762 -0.006 0.000 1.395 75 H HN 0.132 nan 8.280 nan 0.000 0.530 76 A N 0.895 123.816 122.820 0.168 0.000 2.252 76 A HA 0.053 4.373 4.320 0.000 0.000 0.207 76 A C 1.009 178.609 177.584 0.026 0.000 1.194 76 A CA 0.303 52.409 52.037 0.114 0.000 0.809 76 A CB -0.300 18.800 19.000 0.167 0.000 0.814 76 A HN 0.503 nan 8.150 nan 0.000 0.482 77 K N -0.983 119.413 120.400 -0.006 0.000 3.071 77 K HA -0.187 4.133 4.320 0.000 0.000 0.265 77 K C -0.106 176.501 176.600 0.012 0.000 1.060 77 K CA 0.890 57.169 56.287 -0.014 0.000 0.767 77 K CB -1.171 31.307 32.500 -0.037 0.000 1.241 77 K HN 0.642 nan 8.250 nan 0.000 0.486 78 R N 0.070 120.590 120.500 0.033 0.000 2.782 78 R HA 0.337 4.677 4.340 0.000 0.000 0.258 78 R C 0.892 177.211 176.300 0.032 0.000 1.055 78 R CA -0.726 55.395 56.100 0.035 0.000 1.065 78 R CB 0.835 31.165 30.300 0.050 0.000 1.172 78 R HN 0.029 nan 8.270 nan 0.000 0.510 79 K N -0.230 120.186 120.400 0.026 0.000 2.402 79 K HA 0.150 4.470 4.320 0.000 0.000 0.203 79 K C -0.338 176.276 176.600 0.023 0.000 1.077 79 K CA 0.314 56.615 56.287 0.022 0.000 1.051 79 K CB 1.319 33.828 32.500 0.015 0.000 0.907 79 K HN 0.377 nan 8.250 nan 0.000 0.554 80 T N 2.139 116.709 114.554 0.026 0.000 2.770 80 T HA 0.219 4.569 4.350 0.000 0.000 0.297 80 T C -0.166 174.551 174.700 0.029 0.000 0.997 80 T CA -0.435 61.679 62.100 0.024 0.000 0.949 80 T CB 1.580 70.461 68.868 0.021 0.000 0.941 80 T HN -0.218 nan 8.240 nan 0.000 0.457 81 V N 5.481 125.411 119.914 0.026 0.000 2.493 81 V HA 0.188 4.308 4.120 0.000 0.000 0.292 81 V C 1.295 177.397 176.094 0.012 0.000 1.016 81 V CA -0.101 62.215 62.300 0.028 0.000 1.097 81 V CB 0.054 31.889 31.823 0.020 0.000 0.947 81 V HN 1.041 nan 8.190 nan 0.000 0.479 82 T N 2.508 117.068 114.554 0.009 0.000 2.912 82 T HA 0.620 4.970 4.350 0.000 0.000 0.280 82 T C 1.258 175.927 174.700 -0.052 0.000 0.989 82 T CA -0.132 61.961 62.100 -0.013 0.000 0.995 82 T CB 1.811 70.674 68.868 -0.007 0.000 1.077 82 T HN 0.659 nan 8.240 nan 0.000 0.531 83 A N 1.026 123.815 122.820 -0.052 0.000 1.933 83 A HA -0.012 4.308 4.320 0.000 0.000 0.218 83 A C 2.311 179.798 177.584 -0.162 0.000 1.175 83 A CA 1.281 53.272 52.037 -0.076 0.000 0.628 83 A CB -0.896 18.123 19.000 0.032 0.000 0.814 83 A HN 0.760 nan 8.150 nan 0.000 0.444 84 M N 0.173 119.636 119.600 -0.228 0.000 2.229 84 M HA -0.086 4.394 4.480 0.000 0.000 0.264 84 M C 1.278 177.216 176.300 -0.604 0.000 1.063 84 M CA 1.079 56.053 55.300 -0.543 0.000 1.114 84 M CB -1.404 30.859 32.600 -0.562 0.000 1.387 84 M HN 0.377 nan 8.290 nan 0.000 0.420 85 D N 0.085 120.343 120.400 -0.238 0.000 2.117 85 D HA -0.092 4.548 4.640 0.000 0.000 0.197 85 D C 2.260 178.497 176.300 -0.106 0.000 0.987 85 D CA 1.076 55.021 54.000 -0.092 0.000 0.829 85 D CB -0.158 40.690 40.800 0.079 0.000 0.961 85 D HN 0.180 nan 8.370 nan 0.000 0.460 86 V N 1.007 120.849 119.914 -0.119 0.000 2.307 86 V HA -0.190 3.930 4.120 0.000 0.000 0.245 86 V C 2.732 178.752 176.094 -0.122 0.000 1.045 86 V CA 0.974 63.214 62.300 -0.101 0.000 1.024 86 V CB -0.443 31.300 31.823 -0.133 0.000 0.651 86 V HN 0.038 nan 8.190 nan 0.000 0.449 87 V N -0.925 118.871 119.914 -0.198 0.000 2.343 87 V HA -0.302 3.818 4.120 0.000 0.000 0.247 87 V C 2.156 178.192 176.094 -0.098 0.000 1.051 87 V CA 2.185 64.391 62.300 -0.158 0.000 1.036 87 V CB -0.813 30.881 31.823 -0.214 0.000 0.654 87 V HN 0.567 nan 8.190 nan 0.000 0.451 88 Y N 0.047 120.224 120.300 -0.205 0.000 2.242 88 Y HA -0.176 4.374 4.550 0.000 0.000 0.291 88 Y C 2.553 178.325 175.900 -0.213 0.000 1.137 88 Y CA 0.644 58.542 58.100 -0.336 0.000 1.181 88 Y CB -0.336 37.638 38.460 -0.811 0.000 0.989 88 Y HN 0.262 nan 8.280 nan 0.000 0.527 89 A N 0.429 123.265 122.820 0.027 0.000 1.873 89 A HA -0.148 4.172 4.320 0.000 0.000 0.215 89 A C 2.160 179.781 177.584 0.062 0.000 1.186 89 A CA 1.268 53.392 52.037 0.146 0.000 0.616 89 A CB -1.030 18.044 19.000 0.124 0.000 0.823 89 A HN 0.442 nan 8.150 nan 0.000 0.442 90 L N -0.626 120.608 121.223 0.019 0.000 2.042 90 L HA -0.229 4.111 4.340 0.000 0.000 0.210 90 L C 2.648 179.545 176.870 0.045 0.000 1.076 90 L CA 2.013 56.863 54.840 0.017 0.000 0.749 90 L CB -0.384 41.690 42.059 0.025 0.000 0.893 90 L HN 0.467 nan 8.230 nan 0.000 0.432 91 K N 0.067 120.507 120.400 0.067 0.000 2.032 91 K HA -0.200 4.120 4.320 0.000 0.000 0.209 91 K C 2.323 178.964 176.600 0.068 0.000 1.048 91 K CA 1.305 57.640 56.287 0.079 0.000 0.927 91 K CB -0.027 32.538 32.500 0.108 0.000 0.712 91 K HN 0.128 nan 8.250 nan 0.000 0.441 92 R N 0.141 120.691 120.500 0.082 0.000 2.117 92 R HA -0.123 4.217 4.340 0.000 0.000 0.243 92 R C 1.713 178.039 176.300 0.044 0.000 1.143 92 R CA 1.398 57.544 56.100 0.077 0.000 0.968 92 R CB -0.077 30.295 30.300 0.121 0.000 0.863 92 R HN 0.363 nan 8.270 nan 0.000 0.444 93 Q N -0.406 119.412 119.800 0.029 0.000 2.329 93 Q HA 0.072 4.412 4.340 0.000 0.000 0.208 93 Q C 0.597 176.612 176.000 0.026 0.000 0.934 93 Q CA 0.645 56.453 55.803 0.008 0.000 0.951 93 Q CB 0.748 29.464 28.738 -0.037 0.000 1.017 93 Q HN 0.535 nan 8.270 nan 0.000 0.490 94 G N 2.177 110.998 108.800 0.034 0.000 2.273 94 G HA2 -0.309 3.651 3.960 0.000 0.000 0.280 94 G HA3 -0.309 3.651 3.960 0.000 0.000 0.280 94 G C 0.123 175.048 174.900 0.042 0.000 1.047 94 G CA 0.111 45.232 45.100 0.036 0.000 0.869 94 G HN 0.354 nan 8.290 nan 0.000 0.502 95 R N 0.138 120.667 120.500 0.049 0.000 2.638 95 R HA 0.191 4.531 4.340 0.000 0.000 0.269 95 R C 0.195 176.525 176.300 0.050 0.000 1.393 95 R CA -0.416 55.720 56.100 0.059 0.000 1.531 95 R CB 0.416 30.783 30.300 0.111 0.000 1.327 95 R HN 0.245 nan 8.270 nan 0.000 0.709 96 T N 1.823 116.398 114.554 0.036 0.000 2.923 96 T HA -0.020 4.330 4.350 0.000 0.000 0.304 96 T C -0.124 174.596 174.700 0.034 0.000 1.044 96 T CA 0.576 62.708 62.100 0.053 0.000 1.141 96 T CB 0.453 69.359 68.868 0.062 0.000 1.023 96 T HN 0.097 nan 8.240 nan 0.000 0.533 97 L N 4.545 125.838 121.223 0.118 0.000 2.341 97 L HA 0.519 4.859 4.340 0.000 0.000 0.278 97 L C -1.467 175.614 176.870 0.351 0.000 1.005 97 L CA -0.776 54.160 54.840 0.160 0.000 0.818 97 L CB 1.074 43.223 42.059 0.149 0.000 1.259 97 L HN 0.472 nan 8.230 nan 0.000 0.418 98 Y N 3.659 124.022 120.300 0.105 0.000 2.342 98 Y HA 0.632 5.182 4.550 0.000 0.000 0.334 98 Y C 1.192 177.131 175.900 0.066 0.000 1.067 98 Y CA -0.902 57.240 58.100 0.069 0.000 1.128 98 Y CB 1.841 40.322 38.460 0.035 0.000 1.200 98 Y HN 0.744 nan 8.280 nan 0.000 0.464 99 G N 1.520 110.385 108.800 0.108 0.000 2.229 99 G HA2 -0.233 3.727 3.960 0.000 0.000 0.189 99 G HA3 -0.233 3.727 3.960 0.000 0.000 0.189 99 G C 0.009 174.614 174.900 -0.491 0.000 1.000 99 G CA -0.316 44.675 45.100 -0.181 0.000 0.663 99 G HN 0.489 nan 8.290 nan 0.000 0.493 100 F N 1.304 121.253 119.950 -0.002 0.000 2.815 100 F HA 0.547 5.074 4.527 0.000 0.000 0.323 100 F C 1.205 176.964 175.800 -0.070 0.000 1.151 100 F CA 0.519 58.499 58.000 -0.033 0.000 1.191 100 F CB 1.418 40.399 39.000 -0.032 0.000 1.069 100 F HN 0.858 nan 8.300 nan 0.000 0.514 101 G N -0.484 108.335 108.800 0.032 0.000 2.408 101 G HA2 0.425 4.385 3.960 0.000 0.000 0.682 101 G HA3 0.425 4.385 3.960 0.000 0.000 0.682 101 G C -0.058 174.822 174.900 -0.033 0.000 1.303 101 G CA -0.288 44.798 45.100 -0.022 0.000 0.966 101 G HN 0.986 nan 8.290 nan 0.000 0.560 102 G N 0.000 108.779 108.800 -0.035 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.111 45.100 0.018 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925