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 1xbw_1_C DATA FIRST_RESID 0 DATA SEQUENCE TMKFMAENRL TLTKGTAKDI IERFYTRHGI ETLEGFDGMF VTQTLEQEDF DATA SEQUENCE DEVKILTVWK SKQAFTDWLK SXXXXXXXXX XXXXXXXXXS PIINNKVITY DATA SEQUENCE DIGYSYMK 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.696 174.700 -0.006 0.000 1.109 0 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 0 T CB 0.000 68.878 68.868 0.016 0.000 0.612 1 M N 2.563 122.149 119.600 -0.022 0.000 3.255 1 M HA -0.229 4.253 4.480 0.003 0.000 0.163 1 M C 0.608 176.937 176.300 0.049 0.000 1.379 1 M CA 0.802 56.098 55.300 -0.007 0.000 0.851 1 M CB -0.270 32.293 32.600 -0.062 0.000 1.275 1 M HN 0.017 nan 8.290 nan 0.000 0.631 2 K N 0.511 120.989 120.400 0.129 0.000 2.380 2 K HA 0.338 4.659 4.320 0.003 0.000 0.198 2 K C -0.269 176.496 176.600 0.275 0.000 1.070 2 K CA 0.517 56.902 56.287 0.164 0.000 1.040 2 K CB 0.749 33.342 32.500 0.155 0.000 0.903 2 K HN 0.469 nan 8.250 nan 0.000 0.549 3 F N 0.715 120.748 119.950 0.139 0.000 2.578 3 F HA 0.527 5.055 4.527 0.003 0.000 0.311 3 F C -1.280 174.653 175.800 0.220 0.000 1.094 3 F CA -1.037 57.063 58.000 0.168 0.000 0.923 3 F CB 1.783 40.890 39.000 0.178 0.000 1.230 3 F HN -0.254 nan 8.300 nan 0.000 0.450 4 M N 4.950 124.295 119.600 -0.424 0.000 2.393 4 M HA 0.812 5.293 4.480 0.003 0.000 0.299 4 M C -1.891 174.172 176.300 -0.395 0.000 1.103 4 M CA -0.532 54.662 55.300 -0.177 0.000 0.910 4 M CB 1.919 34.448 32.600 -0.119 0.000 1.659 4 M HN 0.785 nan 8.290 nan 0.000 0.445 5 A N 3.272 126.034 122.820 -0.095 0.000 2.365 5 A HA 0.715 5.037 4.320 0.003 0.000 0.318 5 A C -1.374 176.281 177.584 0.118 0.000 1.091 5 A CA -0.545 51.384 52.037 -0.179 0.000 0.763 5 A CB 1.484 20.192 19.000 -0.488 0.000 1.248 5 A HN 0.853 nan 8.150 nan 0.000 0.442 6 E N 1.686 121.977 120.200 0.153 0.000 2.241 6 E HA 0.312 4.664 4.350 0.003 0.000 0.263 6 E C -1.450 175.254 176.600 0.173 0.000 0.882 6 E CA -0.596 55.922 56.400 0.196 0.000 0.769 6 E CB 1.074 30.929 29.700 0.258 0.000 1.185 6 E HN 0.583 nan 8.360 nan 0.000 0.415 7 N N 4.002 122.806 118.700 0.173 0.000 2.485 7 N HA 0.156 4.897 4.740 0.003 0.000 0.243 7 N C -1.228 174.317 175.510 0.058 0.000 0.987 7 N CA -0.401 52.728 53.050 0.130 0.000 0.940 7 N CB 0.745 39.322 38.487 0.150 0.000 1.122 7 N HN 0.450 nan 8.380 nan 0.000 0.509 8 R N 4.519 125.051 120.500 0.053 0.000 2.229 8 R HA 0.405 4.747 4.340 0.003 0.000 0.328 8 R C -1.013 175.294 176.300 0.011 0.000 1.009 8 R CA -0.477 55.644 56.100 0.036 0.000 0.864 8 R CB 0.429 30.764 30.300 0.058 0.000 1.085 8 R HN 0.509 nan 8.270 nan 0.000 0.453 9 L N 3.987 125.203 121.223 -0.012 0.000 2.325 9 L HA 0.409 4.751 4.340 0.003 0.000 0.281 9 L C -0.356 176.540 176.870 0.044 0.000 1.004 9 L CA -0.813 54.022 54.840 -0.009 0.000 0.823 9 L CB 2.194 44.204 42.059 -0.082 0.000 1.236 9 L HN 0.622 nan 8.230 nan 0.000 0.415 10 T N 4.341 118.922 114.554 0.045 0.000 2.767 10 T HA 0.724 5.076 4.350 0.003 0.000 0.284 10 T C -0.266 174.486 174.700 0.087 0.000 0.973 10 T CA -0.347 61.799 62.100 0.077 0.000 0.996 10 T CB 1.287 70.113 68.868 -0.069 0.000 0.927 10 T HN 0.158 nan 8.240 nan 0.000 0.456 11 L N 1.535 122.851 121.223 0.155 0.000 2.303 11 L HA 0.544 4.885 4.340 0.003 0.000 0.256 11 L C 0.608 177.569 176.870 0.151 0.000 1.034 11 L CA -0.988 53.929 54.840 0.128 0.000 0.832 11 L CB 0.850 42.984 42.059 0.124 0.000 1.403 11 L HN 0.456 nan 8.230 nan 0.000 0.419 12 T N 0.336 114.955 114.554 0.109 0.000 2.934 12 T HA 0.072 4.424 4.350 0.003 0.000 0.306 12 T C 0.185 174.950 174.700 0.108 0.000 1.042 12 T CA -0.108 62.054 62.100 0.103 0.000 1.145 12 T CB 0.085 68.995 68.868 0.070 0.000 0.982 12 T HN 0.440 nan 8.240 nan 0.000 0.544 13 K N 2.100 122.567 120.400 0.111 0.000 2.511 13 K HA 0.232 4.554 4.320 0.003 0.000 0.280 13 K C 1.277 177.909 176.600 0.053 0.000 1.008 13 K CA 1.134 57.467 56.287 0.077 0.000 1.050 13 K CB -0.617 31.919 32.500 0.061 0.000 0.889 13 K HN 0.876 nan 8.250 nan 0.000 0.484 14 G N 2.841 111.666 108.800 0.042 0.000 2.160 14 G HA2 -0.294 3.668 3.960 0.003 0.000 0.251 14 G HA3 -0.294 3.668 3.960 0.003 0.000 0.251 14 G C 0.559 175.485 174.900 0.042 0.000 1.008 14 G CA 0.898 46.019 45.100 0.035 0.000 0.724 14 G HN 0.901 nan 8.290 nan 0.000 0.514 15 T N -4.246 110.341 114.554 0.055 0.000 2.971 15 T HA 0.612 4.963 4.350 0.003 0.000 0.252 15 T C 2.403 177.143 174.700 0.066 0.000 1.022 15 T CA 1.377 63.511 62.100 0.056 0.000 0.980 15 T CB 0.220 69.124 68.868 0.061 0.000 1.044 15 T HN 1.259 nan 8.240 nan 0.000 0.501 16 A N 3.165 126.033 122.820 0.079 0.000 1.865 16 A HA -0.096 4.226 4.320 0.003 0.000 0.217 16 A C 2.265 179.893 177.584 0.074 0.000 1.191 16 A CA 2.337 54.433 52.037 0.099 0.000 0.623 16 A CB -1.011 18.052 19.000 0.105 0.000 0.826 16 A HN 0.615 nan 8.150 nan 0.000 0.444 17 K N -0.170 120.266 120.400 0.060 0.000 2.127 17 K HA -0.381 3.941 4.320 0.003 0.000 0.222 17 K C 1.500 178.116 176.600 0.026 0.000 1.034 17 K CA 2.721 59.035 56.287 0.046 0.000 0.955 17 K CB -0.739 31.782 32.500 0.036 0.000 0.786 17 K HN 0.749 nan 8.250 nan 0.000 0.465 18 D N 0.932 121.342 120.400 0.017 0.000 2.178 18 D HA -0.152 4.490 4.640 0.003 0.000 0.217 18 D C 2.174 178.451 176.300 -0.039 0.000 0.992 18 D CA 1.343 55.338 54.000 -0.009 0.000 0.895 18 D CB -0.866 39.931 40.800 -0.005 0.000 1.031 18 D HN 0.626 nan 8.370 nan 0.000 0.453 19 I N -0.563 119.995 120.570 -0.020 0.000 3.233 19 I HA -0.037 4.135 4.170 0.003 0.000 0.287 19 I C 2.085 178.163 176.117 -0.065 0.000 1.329 19 I CA 0.446 61.713 61.300 -0.054 0.000 1.385 19 I CB -0.359 37.643 38.000 0.003 0.000 1.053 19 I HN -0.036 nan 8.210 nan 0.000 0.525 20 I N 1.091 121.651 120.570 -0.016 0.000 2.761 20 I HA -0.153 4.019 4.170 0.003 0.000 0.261 20 I C 2.085 178.010 176.117 -0.321 0.000 1.198 20 I CA 1.029 62.377 61.300 0.081 0.000 1.482 20 I CB -0.012 38.060 38.000 0.120 0.000 1.100 20 I HN 0.311 nan 8.210 nan 0.000 0.445 21 E N 0.819 120.673 120.200 -0.575 0.000 2.338 21 E HA -0.164 4.187 4.350 0.003 0.000 0.197 21 E C 1.785 178.064 176.600 -0.535 0.000 1.007 21 E CA 0.455 56.324 56.400 -0.886 0.000 0.849 21 E CB 0.038 29.448 29.700 -0.484 0.000 0.774 21 E HN 0.548 nan 8.360 nan 0.000 0.506 22 R N -0.088 120.090 120.500 -0.536 0.000 2.328 22 R HA -0.077 4.265 4.340 0.003 0.000 0.207 22 R C 0.996 176.985 176.300 -0.520 0.000 1.056 22 R CA 0.787 56.562 56.100 -0.543 0.000 1.016 22 R CB -0.147 29.729 30.300 -0.708 0.000 0.872 22 R HN 0.243 nan 8.270 nan 0.000 0.471 23 F N -1.683 118.275 119.950 0.015 0.000 2.704 23 F HA 0.181 4.711 4.527 0.004 0.000 0.304 23 F C 1.054 177.051 175.800 0.328 0.000 1.094 23 F CA -0.419 57.689 58.000 0.180 0.000 1.275 23 F CB 0.286 39.400 39.000 0.189 0.000 1.073 23 F HN -0.127 nan 8.300 nan 0.000 0.586 24 Y N 0.445 120.848 120.300 0.170 0.000 2.546 24 Y HA 0.088 4.640 4.550 0.005 0.000 0.287 24 Y C 0.957 176.878 175.900 0.034 0.000 1.158 24 Y CA -0.370 57.790 58.100 0.100 0.000 1.307 24 Y CB -1.520 36.975 38.460 0.060 0.000 1.036 24 Y HN -0.223 nan 8.280 nan 0.000 0.532 25 T N 3.276 117.923 114.554 0.154 0.000 2.727 25 T HA 0.227 4.579 4.350 0.003 0.000 0.295 25 T C 0.502 175.157 174.700 -0.075 0.000 0.915 25 T CA -0.472 61.582 62.100 -0.077 0.000 1.066 25 T CB 0.084 68.772 68.868 -0.299 0.000 0.891 25 T HN 0.134 nan 8.240 nan 0.000 0.516 26 R N 2.978 123.430 120.500 -0.081 0.000 2.825 26 R HA 0.160 4.502 4.340 0.003 0.000 0.261 26 R C -0.319 175.956 176.300 -0.042 0.000 1.341 26 R CA -0.627 55.461 56.100 -0.021 0.000 1.353 26 R CB -0.189 30.057 30.300 -0.089 0.000 1.191 26 R HN 0.655 nan 8.270 nan 0.000 0.590 27 H N 1.508 120.608 119.070 0.049 0.000 5.362 27 H HA 0.004 4.561 4.556 0.002 0.000 0.144 27 H C 1.387 176.738 175.328 0.038 0.000 0.699 27 H CA 0.907 56.989 56.048 0.056 0.000 1.290 27 H CB -0.818 29.002 29.762 0.097 0.000 1.429 27 H HN 0.952 nan 8.280 nan 0.000 0.993 28 G N 0.616 109.441 108.800 0.042 0.000 2.198 28 G HA2 -0.331 3.631 3.960 0.003 0.000 0.257 28 G HA3 -0.331 3.631 3.960 0.003 0.000 0.257 28 G C 0.962 175.837 174.900 -0.042 0.000 1.042 28 G CA 0.458 45.561 45.100 0.005 0.000 0.791 28 G HN 0.648 nan 8.290 nan 0.000 0.502 29 I N 0.088 120.554 120.570 -0.173 0.000 2.716 29 I HA -0.019 4.152 4.170 0.003 0.000 0.259 29 I C 2.500 178.184 176.117 -0.723 0.000 1.172 29 I CA 1.366 62.406 61.300 -0.433 0.000 1.478 29 I CB -0.028 37.562 38.000 -0.683 0.000 1.104 29 I HN 0.437 nan 8.210 nan 0.000 0.439 30 E N 0.639 120.493 120.200 -0.578 0.000 2.409 30 E HA -0.200 4.152 4.350 0.003 0.000 0.198 30 E C 1.367 177.933 176.600 -0.057 0.000 1.024 30 E CA 1.444 57.664 56.400 -0.299 0.000 0.861 30 E CB -0.862 28.792 29.700 -0.077 0.000 0.788 30 E HN 0.547 nan 8.360 nan 0.000 0.521 31 T N -0.726 113.786 114.554 -0.071 0.000 3.272 31 T HA 0.296 4.648 4.350 0.003 0.000 0.250 31 T C 0.285 175.013 174.700 0.048 0.000 1.082 31 T CA -0.458 61.646 62.100 0.006 0.000 0.968 31 T CB -0.216 68.659 68.868 0.011 0.000 1.015 31 T HN -0.094 nan 8.240 nan 0.000 0.563 32 L N 2.594 123.857 121.223 0.067 0.000 2.317 32 L HA 0.394 4.736 4.340 0.003 0.000 0.281 32 L C 1.518 178.498 176.870 0.183 0.000 1.024 32 L CA -0.594 54.340 54.840 0.157 0.000 0.810 32 L CB 1.797 44.003 42.059 0.246 0.000 1.240 32 L HN 0.349 nan 8.230 nan 0.000 0.427 33 E N 1.871 122.169 120.200 0.162 0.000 2.058 33 E HA -0.176 4.176 4.350 0.003 0.000 0.194 33 E C 1.395 178.094 176.600 0.164 0.000 0.997 33 E CA 1.391 57.871 56.400 0.133 0.000 0.801 33 E CB -0.181 29.583 29.700 0.107 0.000 0.746 33 E HN 0.808 nan 8.360 nan 0.000 0.450 34 G N 0.562 109.519 108.800 0.260 0.000 2.650 34 G HA2 -0.099 3.862 3.960 0.003 0.000 0.214 34 G HA3 -0.099 3.862 3.960 0.003 0.000 0.214 34 G C 0.136 175.248 174.900 0.353 0.000 1.136 34 G CA -0.359 44.940 45.100 0.332 0.000 0.789 34 G HN 0.274 nan 8.290 nan 0.000 0.536 35 F N 1.526 121.495 119.950 0.031 0.000 2.504 35 F HA 0.299 4.827 4.527 0.003 0.000 0.369 35 F C 0.630 176.212 175.800 -0.364 0.000 1.082 35 F CA -0.882 56.811 58.000 -0.512 0.000 1.216 35 F CB 1.091 39.736 39.000 -0.590 0.000 1.108 35 F HN -0.073 nan 8.300 nan 0.000 0.554 36 D N 3.194 122.852 120.400 -1.237 0.000 2.422 36 D HA 0.278 4.919 4.640 0.003 0.000 0.218 36 D C 0.738 176.351 176.300 -1.145 0.000 1.047 36 D CA 0.899 54.371 54.000 -0.881 0.000 0.885 36 D CB 0.910 41.421 40.800 -0.482 0.000 1.035 36 D HN 0.702 nan 8.370 nan 0.000 0.502 37 G N 0.585 108.301 108.800 -1.806 0.000 2.313 37 G HA2 0.445 4.406 3.960 0.003 0.000 0.296 37 G HA3 0.445 4.406 3.960 0.003 0.000 0.296 37 G C -1.543 172.899 174.900 -0.763 0.000 1.356 37 G CA -0.382 44.019 45.100 -1.164 0.000 0.833 37 G HN 0.039 nan 8.290 nan 0.000 0.552 38 M N -1.429 117.864 119.600 -0.513 0.000 2.644 38 M HA 0.897 5.379 4.480 0.003 0.000 0.273 38 M C -2.146 173.778 176.300 -0.627 0.000 1.253 38 M CA -0.910 54.206 55.300 -0.307 0.000 0.852 38 M CB 2.454 35.079 32.600 0.041 0.000 1.708 38 M HN 0.531 nan 8.290 nan 0.000 0.471 39 F N 0.151 120.100 119.950 -0.001 0.000 2.591 39 F HA 0.745 5.273 4.527 0.002 0.000 0.309 39 F C -0.980 174.838 175.800 0.029 0.000 1.098 39 F CA -0.860 57.131 58.000 -0.015 0.000 0.937 39 F CB 2.567 41.544 39.000 -0.039 0.000 1.250 39 F HN 0.378 nan 8.300 nan 0.000 0.447 40 V N 1.816 121.853 119.914 0.206 0.000 2.443 40 V HA 0.638 4.760 4.120 0.003 0.000 0.293 40 V C -0.371 175.829 176.094 0.177 0.000 1.021 40 V CA -0.633 61.791 62.300 0.207 0.000 0.848 40 V CB 1.850 33.861 31.823 0.314 0.000 0.998 40 V HN 0.883 nan 8.190 nan 0.000 0.424 41 T N 1.893 116.532 114.554 0.142 0.000 2.942 41 T HA 0.709 5.061 4.350 0.003 0.000 0.289 41 T C -0.755 174.005 174.700 0.099 0.000 1.044 41 T CA -0.807 61.353 62.100 0.100 0.000 1.023 41 T CB 2.395 71.290 68.868 0.044 0.000 1.123 41 T HN 0.510 nan 8.240 nan 0.000 0.512 42 Q N 1.035 120.883 119.800 0.081 0.000 2.309 42 Q HA 0.365 4.707 4.340 0.003 0.000 0.270 42 Q C -0.889 175.131 176.000 0.032 0.000 1.023 42 Q CA -0.593 55.252 55.803 0.070 0.000 0.758 42 Q CB 1.889 30.680 28.738 0.088 0.000 1.247 42 Q HN 0.820 nan 8.270 nan 0.000 0.455 43 T N 3.469 118.032 114.554 0.016 0.000 2.916 43 T HA 0.204 4.555 4.350 0.003 0.000 0.303 43 T C 0.313 174.992 174.700 -0.036 0.000 1.025 43 T CA 0.041 62.133 62.100 -0.014 0.000 1.142 43 T CB 0.230 69.084 68.868 -0.023 0.000 0.947 43 T HN 0.359 nan 8.240 nan 0.000 0.544 44 L N 3.166 124.366 121.223 -0.038 0.000 2.357 44 L HA 0.349 4.690 4.340 0.003 0.000 0.273 44 L C 0.669 177.501 176.870 -0.063 0.000 1.080 44 L CA -0.730 54.085 54.840 -0.042 0.000 0.803 44 L CB 0.517 42.559 42.059 -0.029 0.000 1.174 44 L HN 0.642 nan 8.230 nan 0.000 0.443 45 E N 0.529 120.689 120.200 -0.066 0.000 2.637 45 E HA -0.235 4.117 4.350 0.003 0.000 0.265 45 E C -0.349 176.178 176.600 -0.123 0.000 1.073 45 E CA 0.549 56.904 56.400 -0.076 0.000 0.778 45 E CB -1.252 28.415 29.700 -0.055 0.000 1.362 45 E HN 0.606 nan 8.360 nan 0.000 0.413 46 Q N 0.920 120.609 119.800 -0.185 0.000 2.361 46 Q HA 0.190 4.532 4.340 0.003 0.000 0.250 46 Q C 0.720 176.508 176.000 -0.353 0.000 1.023 46 Q CA 0.010 55.603 55.803 -0.350 0.000 0.915 46 Q CB 0.767 29.191 28.738 -0.524 0.000 1.238 46 Q HN 0.064 nan 8.270 nan 0.000 0.451 47 E N 2.245 122.282 120.200 -0.271 0.000 1.973 47 E HA -0.305 4.047 4.350 0.003 0.000 0.233 47 E C 0.489 177.024 176.600 -0.110 0.000 0.960 47 E CA 2.395 58.708 56.400 -0.144 0.000 0.884 47 E CB -0.266 29.399 29.700 -0.058 0.000 0.817 47 E HN 0.883 nan 8.360 nan 0.000 0.570 48 D N -0.387 120.003 120.400 -0.017 0.000 2.328 48 D HA 0.152 4.794 4.640 0.003 0.000 0.221 48 D C -0.039 176.396 176.300 0.226 0.000 1.072 48 D CA -0.195 53.873 54.000 0.112 0.000 0.850 48 D CB -0.162 40.744 40.800 0.177 0.000 0.922 48 D HN 0.240 nan 8.370 nan 0.000 0.516 49 F N -1.940 118.020 119.950 0.017 0.000 2.685 49 F HA 0.631 5.159 4.527 0.002 0.000 0.315 49 F C -1.258 174.555 175.800 0.023 0.000 1.126 49 F CA -1.638 56.374 58.000 0.020 0.000 0.950 49 F CB 0.844 39.856 39.000 0.019 0.000 1.360 49 F HN -0.390 nan 8.300 nan 0.000 0.469 50 D N 0.703 121.220 120.400 0.195 0.000 2.181 50 D HA 0.381 5.023 4.640 0.003 0.000 0.248 50 D C -1.298 175.127 176.300 0.208 0.000 1.020 50 D CA -0.193 53.864 54.000 0.094 0.000 0.891 50 D CB 1.985 42.841 40.800 0.094 0.000 1.187 50 D HN 0.749 nan 8.370 nan 0.000 0.443 51 E N 1.098 121.372 120.200 0.122 0.000 2.246 51 E HA 0.511 4.863 4.350 0.003 0.000 0.266 51 E C -1.682 174.971 176.600 0.090 0.000 0.880 51 E CA -0.726 55.770 56.400 0.160 0.000 0.762 51 E CB 1.573 31.388 29.700 0.191 0.000 1.180 51 E HN 0.072 nan 8.360 nan 0.000 0.416 52 V N 4.513 124.466 119.914 0.065 0.000 2.540 52 V HA 0.452 4.574 4.120 0.003 0.000 0.302 52 V C -0.644 175.442 176.094 -0.015 0.000 1.035 52 V CA -0.768 61.545 62.300 0.023 0.000 0.873 52 V CB 1.927 33.737 31.823 -0.021 0.000 0.992 52 V HN 0.622 nan 8.190 nan 0.000 0.428 53 K N 5.114 125.523 120.400 0.014 0.000 2.345 53 K HA 0.624 4.946 4.320 0.003 0.000 0.255 53 K C -1.470 175.160 176.600 0.050 0.000 0.934 53 K CA -0.799 55.504 56.287 0.026 0.000 0.801 53 K CB 2.412 34.942 32.500 0.049 0.000 1.137 53 K HN 0.365 nan 8.250 nan 0.000 0.424 54 I N 4.918 125.523 120.570 0.058 0.000 2.330 54 I HA 0.272 4.444 4.170 0.003 0.000 0.286 54 I C -0.338 175.889 176.117 0.184 0.000 1.025 54 I CA -0.563 60.815 61.300 0.130 0.000 1.197 54 I CB 0.394 38.475 38.000 0.136 0.000 1.358 54 I HN 0.458 nan 8.210 nan 0.000 0.467 55 L N 6.529 127.869 121.223 0.196 0.000 2.272 55 L HA 0.490 4.832 4.340 0.003 0.000 0.289 55 L C 0.421 177.414 176.870 0.204 0.000 1.032 55 L CA -0.423 54.536 54.840 0.198 0.000 0.810 55 L CB 1.496 43.658 42.059 0.171 0.000 1.205 55 L HN 0.589 nan 8.230 nan 0.000 0.422 56 T N 0.113 114.795 114.554 0.212 0.000 2.807 56 T HA 0.646 4.998 4.350 0.003 0.000 0.279 56 T C -0.297 174.368 174.700 -0.058 0.000 0.993 56 T CA -0.744 61.417 62.100 0.102 0.000 0.970 56 T CB 1.935 70.986 68.868 0.306 0.000 0.950 56 T HN 0.142 nan 8.240 nan 0.000 0.441 57 V N 3.326 122.988 119.914 -0.420 0.000 2.481 57 V HA 0.608 4.730 4.120 0.003 0.000 0.286 57 V C -0.825 174.881 176.094 -0.647 0.000 1.042 57 V CA -0.716 61.380 62.300 -0.339 0.000 0.928 57 V CB 0.680 32.339 31.823 -0.274 0.000 0.986 57 V HN 0.953 nan 8.190 nan 0.000 0.462 58 W N 2.426 123.767 121.300 0.069 0.000 2.975 58 W HA 0.569 5.230 4.660 0.002 0.000 0.342 58 W C 0.924 177.507 176.519 0.107 0.000 1.168 58 W CA -0.933 56.485 57.345 0.123 0.000 1.141 58 W CB 1.563 31.203 29.460 0.299 0.000 1.445 58 W HN 0.341 nan 8.180 nan 0.000 0.560 59 K N 0.576 121.171 120.400 0.324 0.000 2.365 59 K HA 0.118 4.440 4.320 0.003 0.000 0.197 59 K C 0.310 177.030 176.600 0.201 0.000 1.042 59 K CA 0.724 57.126 56.287 0.192 0.000 0.987 59 K CB 0.293 32.870 32.500 0.128 0.000 0.779 59 K HN 0.405 nan 8.250 nan 0.000 0.484 60 S N -0.875 114.969 115.700 0.241 0.000 2.587 60 S HA 0.206 4.678 4.470 0.003 0.000 0.269 60 S C 0.111 174.643 174.600 -0.113 0.000 1.154 60 S CA -1.052 57.207 58.200 0.098 0.000 0.824 60 S CB 1.983 65.212 63.200 0.048 0.000 1.118 60 S HN 0.035 nan 8.310 nan 0.000 0.462 61 K N -0.008 120.138 120.400 -0.423 0.000 2.211 61 K HA -0.115 4.207 4.320 0.003 0.000 0.203 61 K C 1.846 178.161 176.600 -0.475 0.000 1.050 61 K CA 1.529 57.198 56.287 -1.030 0.000 0.945 61 K CB -0.223 31.799 32.500 -0.796 0.000 0.732 61 K HN 0.579 nan 8.250 nan 0.000 0.451 62 Q N 0.690 120.349 119.800 -0.235 0.000 2.046 62 Q HA -0.042 4.300 4.340 0.003 0.000 0.200 62 Q C 1.790 177.719 176.000 -0.118 0.000 0.975 62 Q CA 1.955 57.674 55.803 -0.140 0.000 0.836 62 Q CB -0.375 28.322 28.738 -0.067 0.000 0.896 62 Q HN 0.365 nan 8.270 nan 0.000 0.428 63 A N -0.107 122.687 122.820 -0.043 0.000 1.917 63 A HA -0.206 4.116 4.320 0.003 0.000 0.219 63 A C 2.019 179.462 177.584 -0.234 0.000 1.182 63 A CA 1.693 53.763 52.037 0.056 0.000 0.633 63 A CB -1.095 18.107 19.000 0.337 0.000 0.819 63 A HN 0.578 nan 8.150 nan 0.000 0.448 64 F N 2.027 121.548 119.950 -0.714 0.000 2.084 64 F HA -0.164 4.364 4.527 0.002 0.000 0.296 64 F C 2.692 178.248 175.800 -0.406 0.000 1.111 64 F CA 2.447 59.816 58.000 -1.052 0.000 1.224 64 F CB -0.956 37.510 39.000 -0.890 0.000 0.991 64 F HN 0.323 nan 8.300 nan 0.000 0.471 65 T N -2.154 112.120 114.554 -0.467 0.000 2.881 65 T HA -0.168 4.183 4.350 0.003 0.000 0.270 65 T C 1.560 176.067 174.700 -0.320 0.000 1.068 65 T CA 1.469 63.304 62.100 -0.442 0.000 1.131 65 T CB -0.636 68.087 68.868 -0.243 0.000 0.871 65 T HN 0.205 nan 8.240 nan 0.000 0.479 66 D N 0.477 120.754 120.400 -0.205 0.000 2.084 66 D HA -0.040 4.601 4.640 0.003 0.000 0.196 66 D C 1.395 177.661 176.300 -0.058 0.000 0.985 66 D CA 0.858 54.802 54.000 -0.093 0.000 0.826 66 D CB -0.653 40.142 40.800 -0.007 0.000 0.978 66 D HN 0.603 nan 8.370 nan 0.000 0.456 67 W N 1.622 122.774 121.300 -0.246 0.000 2.387 67 W HA -0.081 4.580 4.660 0.002 0.000 0.272 67 W C 1.487 177.881 176.519 -0.209 0.000 1.224 67 W CA 0.926 58.176 57.345 -0.159 0.000 1.210 67 W CB -0.357 29.038 29.460 -0.107 0.000 1.125 67 W HN -0.048 nan 8.180 nan 0.000 0.572 68 L N 1.127 122.019 121.223 -0.552 0.000 2.376 68 L HA -0.079 4.262 4.340 0.003 0.000 0.219 68 L C 1.225 177.834 176.870 -0.436 0.000 1.133 68 L CA 1.207 55.635 54.840 -0.686 0.000 0.816 68 L CB -0.787 40.882 42.059 -0.649 0.000 0.933 68 L HN -0.026 nan 8.230 nan 0.000 0.449 69 K N 0.185 120.409 120.400 -0.292 0.000 2.533 69 K HA 0.474 4.796 4.320 0.003 0.000 0.207 69 K C -0.578 175.944 176.600 -0.130 0.000 1.052 69 K CA -0.286 55.886 56.287 -0.191 0.000 1.030 69 K CB 0.929 33.343 32.500 -0.143 0.000 1.522 69 K HN 0.086 nan 8.250 nan 0.000 0.543 90 P HA 0.342 nan 4.420 nan 0.000 0.227 90 P C -0.086 177.257 177.300 0.071 0.000 1.161 90 P CA 0.331 63.469 63.100 0.064 0.000 0.788 90 P CB -0.037 31.708 31.700 0.075 0.000 0.822 91 I N 0.745 121.361 120.570 0.076 0.000 2.573 91 I HA -0.014 4.158 4.170 0.003 0.000 0.295 91 I C 1.488 177.630 176.117 0.042 0.000 1.141 91 I CA 0.115 61.458 61.300 0.072 0.000 1.364 91 I CB 0.050 38.103 38.000 0.088 0.000 1.447 91 I HN -0.068 nan 8.210 nan 0.000 0.571 92 I N 4.283 124.870 120.570 0.029 0.000 2.315 92 I HA -0.166 4.006 4.170 0.003 0.000 0.248 92 I C 0.881 176.988 176.117 -0.017 0.000 1.117 92 I CA 1.231 62.530 61.300 -0.002 0.000 1.404 92 I CB -0.174 37.809 38.000 -0.028 0.000 1.071 92 I HN 0.649 nan 8.210 nan 0.000 0.419 93 N N 0.051 118.742 118.700 -0.016 0.000 2.405 93 N HA 0.263 5.004 4.740 0.003 0.000 0.274 93 N C -1.267 174.243 175.510 -0.001 0.000 1.170 93 N CA -0.654 52.384 53.050 -0.019 0.000 0.848 93 N CB 1.506 39.962 38.487 -0.052 0.000 1.629 93 N HN 0.007 nan 8.380 nan 0.000 0.481 94 N N 1.825 120.529 118.700 0.007 0.000 2.531 94 N HA 0.323 5.065 4.740 0.003 0.000 0.268 94 N C -1.591 173.930 175.510 0.019 0.000 1.023 94 N CA -0.474 52.587 53.050 0.018 0.000 0.896 94 N CB 0.787 39.293 38.487 0.030 0.000 1.233 94 N HN 0.371 nan 8.380 nan 0.000 0.512 95 K N 2.857 123.271 120.400 0.023 0.000 2.318 95 K HA 0.502 4.824 4.320 0.003 0.000 0.249 95 K C -1.409 175.222 176.600 0.051 0.000 0.942 95 K CA -0.686 55.618 56.287 0.028 0.000 0.808 95 K CB 1.782 34.292 32.500 0.015 0.000 1.189 95 K HN 0.161 nan 8.250 nan 0.000 0.428 96 V N 4.815 124.764 119.914 0.059 0.000 2.448 96 V HA 0.476 4.598 4.120 0.003 0.000 0.295 96 V C -0.644 175.477 176.094 0.045 0.000 1.025 96 V CA -0.866 61.489 62.300 0.092 0.000 0.859 96 V CB 1.257 33.168 31.823 0.148 0.000 0.988 96 V HN 0.618 nan 8.190 nan 0.000 0.431 97 I N 3.800 124.379 120.570 0.016 0.000 2.509 97 I HA 0.646 4.818 4.170 0.003 0.000 0.293 97 I C 0.310 176.272 176.117 -0.259 0.000 1.020 97 I CA -0.108 61.110 61.300 -0.138 0.000 1.088 97 I CB 2.495 40.403 38.000 -0.153 0.000 1.267 97 I HN 0.782 nan 8.210 nan 0.000 0.430 98 T N 1.634 115.928 114.554 -0.434 0.000 2.885 98 T HA 0.814 5.165 4.350 0.003 0.000 0.285 98 T C -0.991 173.246 174.700 -0.771 0.000 1.019 98 T CA -0.674 61.120 62.100 -0.509 0.000 1.010 98 T CB 1.298 70.075 68.868 -0.152 0.000 1.022 98 T HN 0.307 nan 8.240 nan 0.000 0.466 99 Y N -0.758 119.195 120.300 -0.579 0.000 2.588 99 Y HA 0.580 5.132 4.550 0.002 0.000 0.343 99 Y C -0.545 175.134 175.900 -0.368 0.000 1.065 99 Y CA -1.391 56.499 58.100 -0.350 0.000 1.038 99 Y CB 1.620 39.935 38.460 -0.242 0.000 1.297 99 Y HN 0.582 nan 8.280 nan 0.000 0.467 100 D N 1.569 122.014 120.400 0.074 0.000 2.193 100 D HA 0.411 5.053 4.640 0.003 0.000 0.244 100 D C -0.583 175.775 176.300 0.096 0.000 1.064 100 D CA -0.150 53.925 54.000 0.124 0.000 0.845 100 D CB 1.441 42.325 40.800 0.141 0.000 1.148 100 D HN 0.397 nan 8.370 nan 0.000 0.464 101 I N 2.148 122.774 120.570 0.093 0.000 2.291 101 I HA 0.181 4.353 4.170 0.003 0.000 0.292 101 I C 1.613 177.781 176.117 0.085 0.000 1.064 101 I CA -0.236 61.101 61.300 0.061 0.000 1.269 101 I CB 1.387 39.410 38.000 0.038 0.000 1.418 101 I HN 0.468 nan 8.210 nan 0.000 0.485 102 G N 5.930 114.789 108.800 0.098 0.000 2.712 102 G HA2 -0.097 3.865 3.960 0.003 0.000 0.212 102 G HA3 -0.097 3.865 3.960 0.003 0.000 0.212 102 G C 0.016 175.036 174.900 0.199 0.000 1.142 102 G CA 0.451 45.625 45.100 0.124 0.000 0.789 102 G HN 0.569 nan 8.290 nan 0.000 0.535 103 Y N 0.289 120.603 120.300 0.022 0.000 2.522 103 Y HA 0.437 4.988 4.550 0.003 0.000 0.326 103 Y C -1.040 174.877 175.900 0.027 0.000 1.198 103 Y CA -1.019 57.097 58.100 0.028 0.000 1.112 103 Y CB 1.039 39.515 38.460 0.026 0.000 1.342 103 Y HN 0.205 nan 8.280 nan 0.000 0.460 104 S N 3.867 119.130 115.700 -0.728 0.000 2.579 104 S HA 0.778 5.250 4.470 0.003 0.000 0.272 104 S C -2.120 172.141 174.600 -0.565 0.000 1.141 104 S CA -0.766 57.157 58.200 -0.462 0.000 0.843 104 S CB 2.568 65.640 63.200 -0.213 0.000 1.122 104 S HN 1.033 nan 8.310 nan 0.000 0.468 105 Y N 1.615 121.706 120.300 -0.348 0.000 2.313 105 Y HA 0.558 5.109 4.550 0.002 0.000 0.320 105 Y C -1.754 174.086 175.900 -0.100 0.000 1.171 105 Y CA -0.839 57.133 58.100 -0.213 0.000 1.093 105 Y CB 1.421 39.817 38.460 -0.107 0.000 1.224 105 Y HN 0.840 nan 8.280 nan 0.000 0.421 106 M N 5.869 125.370 119.600 -0.166 0.000 2.404 106 M HA 0.531 5.013 4.480 0.003 0.000 0.338 106 M C -0.513 175.749 176.300 -0.063 0.000 1.150 106 M CA -0.548 54.723 55.300 -0.047 0.000 1.016 106 M CB 1.655 34.202 32.600 -0.088 0.000 1.672 106 M HN 0.834 nan 8.290 nan 0.000 0.448 107 K N 0.000 120.438 120.400 0.063 0.000 2.780 107 K HA 0.000 4.322 4.320 0.003 0.000 0.191 107 K CA 0.000 56.333 56.287 0.076 0.000 0.838 107 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543