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 2oxh_1_F DATA FIRST_RESID -1 DATA SEQUENCE GSSTVDELTA AFTGGAATGE GGLTLTAPEI AENGNTVPIE VKAPGAVAIM DATA SEQUENCE LLAAGNPEPA VATFNFGPAA ADQRAATRIR LAQTQDVIAL AKMADGSVVK DATA SEQUENCE AQTTVKVTIG GXGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 -1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 0 S N -1.165 114.534 115.700 -0.002 0.000 2.568 0 S HA 0.909 5.380 4.470 0.000 0.000 0.293 0 S C -0.041 174.559 174.600 -0.001 0.000 1.089 0 S CA 0.168 58.366 58.200 -0.002 0.000 0.945 0 S CB 1.535 64.734 63.200 -0.002 0.000 1.077 0 S HN 1.727 nan 8.310 nan 0.000 0.485 1 S N 0.983 116.682 115.700 -0.002 0.000 2.618 1 S HA 0.818 5.288 4.470 0.000 0.000 0.277 1 S C -0.514 174.085 174.600 -0.001 0.000 1.138 1 S CA -0.807 57.393 58.200 -0.000 0.000 0.844 1 S CB 1.277 64.478 63.200 0.001 0.000 1.127 1 S HN 0.836 nan 8.310 nan 0.000 0.474 2 T N -2.041 112.514 114.554 0.002 0.000 2.938 2 T HA 0.599 4.949 4.350 0.000 0.000 0.285 2 T C 1.149 175.850 174.700 0.001 0.000 1.028 2 T CA -0.638 61.463 62.100 0.001 0.000 1.005 2 T CB 0.844 69.714 68.868 0.004 0.000 1.157 2 T HN 0.390 nan 8.240 nan 0.000 0.550 3 V N 1.118 121.032 119.914 0.000 0.000 2.282 3 V HA -0.197 3.923 4.120 0.000 0.000 0.249 3 V C 2.485 178.585 176.094 0.009 0.000 1.057 3 V CA 2.382 64.682 62.300 -0.000 0.000 1.032 3 V CB -0.857 30.966 31.823 -0.001 0.000 0.645 3 V HN 0.907 nan 8.190 nan 0.000 0.447 4 D N -0.493 119.915 120.400 0.013 0.000 2.123 4 D HA -0.172 4.469 4.640 0.000 0.000 0.196 4 D C 2.253 178.568 176.300 0.025 0.000 0.992 4 D CA 1.456 55.468 54.000 0.020 0.000 0.833 4 D CB -0.140 40.670 40.800 0.016 0.000 0.954 4 D HN 0.601 nan 8.370 nan 0.000 0.455 5 E N 0.018 120.230 120.200 0.020 0.000 2.046 5 E HA -0.058 4.292 4.350 0.000 0.000 0.190 5 E C 2.350 178.969 176.600 0.032 0.000 0.982 5 E CA 0.232 56.646 56.400 0.023 0.000 0.800 5 E CB -0.055 29.654 29.700 0.015 0.000 0.756 5 E HN 0.196 nan 8.360 nan 0.000 0.449 6 L N 0.931 122.169 121.223 0.025 0.000 2.012 6 L HA -0.216 4.124 4.340 0.000 0.000 0.210 6 L C 2.466 179.376 176.870 0.066 0.000 1.073 6 L CA 1.466 56.325 54.840 0.031 0.000 0.748 6 L CB -0.599 41.459 42.059 -0.002 0.000 0.891 6 L HN 0.280 nan 8.230 nan 0.000 0.431 7 T N -0.149 114.439 114.554 0.057 0.000 2.635 7 T HA -0.246 4.104 4.350 0.000 0.000 0.267 7 T C 1.888 176.665 174.700 0.128 0.000 1.040 7 T CA 1.505 63.664 62.100 0.098 0.000 1.156 7 T CB -0.347 68.560 68.868 0.065 0.000 0.863 7 T HN 0.501 nan 8.240 nan 0.000 0.430 8 A N 1.381 124.250 122.820 0.082 0.000 1.933 8 A HA 0.128 4.448 4.320 0.000 0.000 0.218 8 A C 2.651 180.279 177.584 0.073 0.000 1.175 8 A CA 1.910 53.987 52.037 0.067 0.000 0.628 8 A CB -1.103 17.923 19.000 0.042 0.000 0.814 8 A HN 0.529 nan 8.150 nan 0.000 0.444 9 A N -1.261 121.611 122.820 0.085 0.000 1.877 9 A HA -0.049 4.271 4.320 0.000 0.000 0.216 9 A C 2.035 179.700 177.584 0.135 0.000 1.186 9 A CA 1.641 53.731 52.037 0.089 0.000 0.620 9 A CB -0.711 18.339 19.000 0.084 0.000 0.822 9 A HN 0.576 nan 8.150 nan 0.000 0.443 10 F N 1.653 121.608 119.950 0.008 0.000 2.102 10 F HA -0.148 4.379 4.527 0.000 0.000 0.298 10 F C 2.687 178.496 175.800 0.015 0.000 1.105 10 F CA 2.262 60.270 58.000 0.013 0.000 1.239 10 F CB -0.410 38.600 39.000 0.017 0.000 0.991 10 F HN 0.342 nan 8.300 nan 0.000 0.474 11 T N -3.093 111.507 114.554 0.078 0.000 3.065 11 T HA 0.272 4.622 4.350 0.000 0.000 0.252 11 T C 1.620 176.303 174.700 -0.029 0.000 1.099 11 T CA 0.483 62.578 62.100 -0.009 0.000 1.063 11 T CB -0.419 68.488 68.868 0.065 0.000 0.948 11 T HN 0.584 nan 8.240 nan 0.000 0.506 12 G N 1.054 109.848 108.800 -0.010 0.000 2.198 12 G HA2 0.087 4.047 3.960 0.000 0.000 0.260 12 G HA3 0.087 4.047 3.960 0.000 0.000 0.260 12 G C 1.145 176.048 174.900 0.004 0.000 1.025 12 G CA 0.459 45.554 45.100 -0.008 0.000 0.769 12 G HN 1.726 nan 8.290 nan 0.000 0.507 13 G N -1.650 107.161 108.800 0.018 0.000 2.212 13 G HA2 0.118 4.079 3.960 0.000 0.000 0.266 13 G HA3 0.118 4.079 3.960 0.000 0.000 0.266 13 G C 1.068 175.977 174.900 0.015 0.000 0.978 13 G CA 1.277 46.388 45.100 0.019 0.000 0.632 13 G HN 2.365 nan 8.290 nan 0.000 0.537 14 A N 0.316 123.141 122.820 0.009 0.000 2.483 14 A HA 0.703 5.023 4.320 0.000 0.000 0.238 14 A C 1.155 178.750 177.584 0.017 0.000 1.070 14 A CA 1.078 53.120 52.037 0.007 0.000 0.770 14 A CB 0.206 19.203 19.000 -0.004 0.000 1.008 14 A HN 2.148 nan 8.150 nan 0.000 0.497 15 A N 1.757 124.586 122.820 0.015 0.000 2.462 15 A HA 0.518 4.838 4.320 0.000 0.000 0.243 15 A C 0.914 178.513 177.584 0.025 0.000 1.076 15 A CA 0.523 52.572 52.037 0.019 0.000 0.773 15 A CB -0.422 18.586 19.000 0.014 0.000 1.010 15 A HN 1.547 nan 8.150 nan 0.000 0.493 16 T N 0.318 114.892 114.554 0.032 0.000 2.934 16 T HA 0.688 5.038 4.350 0.000 0.000 0.283 16 T C 0.495 175.214 174.700 0.031 0.000 1.005 16 T CA -0.084 62.040 62.100 0.040 0.000 1.041 16 T CB 1.662 70.564 68.868 0.056 0.000 1.042 16 T HN 1.075 nan 8.240 nan 0.000 0.505 17 G N 0.302 109.122 108.800 0.033 0.000 2.642 17 G HA2 0.673 4.633 3.960 0.000 0.000 0.291 17 G HA3 0.673 4.633 3.960 0.000 0.000 0.291 17 G C -0.812 174.104 174.900 0.028 0.000 1.345 17 G CA -1.060 44.056 45.100 0.026 0.000 1.043 17 G HN 1.041 nan 8.290 nan 0.000 0.528 18 E N -1.884 118.329 120.200 0.022 0.000 2.416 18 E HA 0.613 4.963 4.350 0.000 0.000 0.273 18 E C 0.010 176.620 176.600 0.016 0.000 0.935 18 E CA -0.541 55.871 56.400 0.020 0.000 0.784 18 E CB 1.778 31.488 29.700 0.016 0.000 1.301 18 E HN 1.776 nan 8.360 nan 0.000 0.454 19 G N -0.368 108.441 108.800 0.014 0.000 2.795 19 G HA2 0.191 4.151 3.960 0.000 0.000 0.664 19 G HA3 0.191 4.151 3.960 0.000 0.000 0.664 19 G C 0.720 175.626 174.900 0.010 0.000 1.381 19 G CA 0.162 45.268 45.100 0.010 0.000 0.853 19 G HN 1.795 nan 8.290 nan 0.000 0.545 20 G N -2.150 106.652 108.800 0.004 0.000 2.179 20 G HA2 0.202 4.163 3.960 0.000 0.000 0.257 20 G HA3 0.202 4.163 3.960 0.000 0.000 0.257 20 G C 0.202 175.103 174.900 0.001 0.000 1.010 20 G CA 1.378 46.478 45.100 0.000 0.000 0.736 20 G HN 2.342 nan 8.290 nan 0.000 0.513 21 L N 0.241 121.466 121.223 0.004 0.000 2.562 21 L HA 0.698 5.038 4.340 0.000 0.000 0.266 21 L C -0.341 176.530 176.870 0.001 0.000 0.949 21 L CA -0.450 54.394 54.840 0.007 0.000 0.879 21 L CB 1.757 43.832 42.059 0.026 0.000 1.278 21 L HN 0.072 nan 8.230 nan 0.000 0.404 22 T N 5.944 120.493 114.554 -0.008 0.000 2.749 22 T HA 0.626 4.977 4.350 0.000 0.000 0.287 22 T C -0.865 173.830 174.700 -0.008 0.000 0.970 22 T CA -0.126 61.967 62.100 -0.010 0.000 0.980 22 T CB 0.991 69.848 68.868 -0.020 0.000 0.924 22 T HN 0.502 nan 8.240 nan 0.000 0.456 23 L N 4.288 125.510 121.223 -0.002 0.000 2.316 23 L HA 0.558 4.899 4.340 0.000 0.000 0.280 23 L C -0.443 176.426 176.870 -0.002 0.000 1.006 23 L CA -0.078 54.762 54.840 0.000 0.000 0.836 23 L CB 1.343 43.407 42.059 0.008 0.000 1.221 23 L HN 0.552 nan 8.230 nan 0.000 0.418 24 T N 4.706 119.258 114.554 -0.005 0.000 2.770 24 T HA 0.891 5.241 4.350 0.000 0.000 0.283 24 T C -0.336 174.364 174.700 0.000 0.000 0.988 24 T CA -0.285 61.813 62.100 -0.004 0.000 0.957 24 T CB 1.280 70.143 68.868 -0.009 0.000 0.930 24 T HN 0.813 nan 8.240 nan 0.000 0.443 25 A N 4.444 127.265 122.820 0.002 0.000 2.539 25 A HA 0.910 5.231 4.320 0.000 0.000 0.296 25 A C -2.720 174.866 177.584 0.003 0.000 1.073 25 A CA -1.788 50.252 52.037 0.005 0.000 0.700 25 A CB 0.786 19.791 19.000 0.007 0.000 1.296 25 A HN 0.586 nan 8.150 nan 0.000 0.405 26 P HA 0.103 nan 4.420 nan 0.000 0.268 26 P C 0.418 177.719 177.300 0.003 0.000 1.205 26 P CA 0.091 63.193 63.100 0.003 0.000 0.771 26 P CB 0.967 32.669 31.700 0.004 0.000 0.858 27 E N 1.354 121.555 120.200 0.002 0.000 2.051 27 E HA -0.081 4.269 4.350 0.000 0.000 0.192 27 E C 0.300 176.901 176.600 0.002 0.000 0.991 27 E CA 0.918 57.319 56.400 0.002 0.000 0.799 27 E CB 0.116 29.817 29.700 0.001 0.000 0.748 27 E HN 0.373 nan 8.360 nan 0.000 0.449 28 I N 0.613 121.184 120.570 0.002 0.000 2.406 28 I HA 0.394 4.564 4.170 0.000 0.000 0.290 28 I C -0.496 175.623 176.117 0.002 0.000 0.999 28 I CA -0.675 60.626 61.300 0.002 0.000 1.124 28 I CB 1.359 39.360 38.000 0.002 0.000 1.289 28 I HN -0.067 nan 8.210 nan 0.000 0.441 29 A N 4.310 127.131 122.820 0.003 0.000 2.253 29 A HA 0.404 4.724 4.320 0.000 0.000 0.316 29 A C 0.910 178.496 177.584 0.003 0.000 1.327 29 A CA -0.383 51.656 52.037 0.003 0.000 0.917 29 A CB 0.791 19.793 19.000 0.004 0.000 1.162 29 A HN 0.784 nan 8.150 nan 0.000 0.535 30 E N 2.532 122.734 120.200 0.002 0.000 2.150 30 E HA -0.096 4.254 4.350 0.000 0.000 0.193 30 E C 0.367 176.968 176.600 0.002 0.000 0.985 30 E CA 1.179 57.580 56.400 0.002 0.000 0.814 30 E CB 0.144 29.845 29.700 0.002 0.000 0.752 30 E HN 0.646 nan 8.360 nan 0.000 0.466 31 N N -0.543 118.158 118.700 0.002 0.000 2.483 31 N HA 0.172 4.912 4.740 0.000 0.000 0.267 31 N C 0.148 175.660 175.510 0.003 0.000 0.998 31 N CA 0.224 53.275 53.050 0.002 0.000 0.918 31 N CB 1.499 39.987 38.487 0.003 0.000 1.215 31 N HN 0.180 nan 8.380 nan 0.000 0.500 32 G N 2.306 111.107 108.800 0.002 0.000 2.744 32 G HA2 -0.145 3.816 3.960 0.000 0.000 0.211 32 G HA3 -0.145 3.816 3.960 0.000 0.000 0.211 32 G C 1.075 175.976 174.900 0.002 0.000 1.143 32 G CA 0.158 45.259 45.100 0.002 0.000 0.788 32 G HN 0.550 nan 8.290 nan 0.000 0.534 33 N N -0.162 118.539 118.700 0.002 0.000 2.424 33 N HA -0.017 4.724 4.740 0.000 0.000 0.178 33 N C 0.328 175.840 175.510 0.003 0.000 1.060 33 N CA 0.639 53.690 53.050 0.001 0.000 0.901 33 N CB 0.562 39.050 38.487 0.001 0.000 0.979 33 N HN 0.167 nan 8.380 nan 0.000 0.451 34 T N 1.097 115.654 114.554 0.005 0.000 3.428 34 T HA 0.277 4.628 4.350 0.000 0.000 0.301 34 T C -1.222 173.484 174.700 0.009 0.000 1.323 34 T CA -0.309 61.795 62.100 0.008 0.000 1.647 34 T CB -0.278 68.595 68.868 0.007 0.000 0.871 34 T HN -0.321 nan 8.240 nan 0.000 0.627 35 V N 6.726 126.646 119.914 0.011 0.000 2.370 35 V HA 0.520 4.640 4.120 0.000 0.000 0.279 35 V C -2.094 174.010 176.094 0.017 0.000 1.029 35 V CA -1.987 60.320 62.300 0.012 0.000 0.870 35 V CB 1.327 33.156 31.823 0.010 0.000 0.984 35 V HN 0.552 nan 8.190 nan 0.000 0.451 36 P HA 0.443 nan 4.420 nan 0.000 0.280 36 P C -1.089 176.223 177.300 0.019 0.000 1.244 36 P CA -0.208 62.904 63.100 0.019 0.000 0.784 36 P CB 1.255 32.963 31.700 0.013 0.000 0.913 37 I N 1.751 122.337 120.570 0.027 0.000 2.533 37 I HA 0.400 4.571 4.170 0.000 0.000 0.290 37 I C 0.076 176.196 176.117 0.006 0.000 1.056 37 I CA -0.650 60.665 61.300 0.024 0.000 1.057 37 I CB 2.122 40.151 38.000 0.048 0.000 1.240 37 I HN 0.399 nan 8.210 nan 0.000 0.423 38 E N 5.136 125.328 120.200 -0.012 0.000 2.199 38 E HA 0.634 4.984 4.350 0.000 0.000 0.265 38 E C -1.350 175.223 176.600 -0.046 0.000 0.882 38 E CA -0.626 55.749 56.400 -0.042 0.000 0.759 38 E CB 2.492 32.172 29.700 -0.034 0.000 1.148 38 E HN 0.476 nan 8.360 nan 0.000 0.412 39 V N 1.100 120.964 119.914 -0.084 0.000 2.555 39 V HA 0.672 4.792 4.120 0.000 0.000 0.302 39 V C -0.771 175.280 176.094 -0.072 0.000 1.038 39 V CA -0.869 61.396 62.300 -0.058 0.000 0.887 39 V CB 1.583 33.388 31.823 -0.029 0.000 0.991 39 V HN 0.577 nan 8.190 nan 0.000 0.434 40 K N 2.919 123.286 120.400 -0.056 0.000 2.507 40 K HA 0.841 5.161 4.320 0.000 0.000 0.252 40 K C -0.719 175.839 176.600 -0.069 0.000 0.943 40 K CA -0.256 55.981 56.287 -0.084 0.000 0.808 40 K CB 2.278 34.734 32.500 -0.073 0.000 1.142 40 K HN 1.096 nan 8.250 nan 0.000 0.426 41 A N 4.383 127.139 122.820 -0.105 0.000 2.984 41 A HA 0.391 4.712 4.320 0.000 0.000 0.320 41 A C -2.701 174.818 177.584 -0.110 0.000 1.142 41 A CA -1.545 50.452 52.037 -0.067 0.000 0.772 41 A CB 0.307 19.309 19.000 0.005 0.000 1.195 41 A HN 0.391 nan 8.150 nan 0.000 0.459 42 P HA 0.194 nan 4.420 nan 0.000 0.257 42 P C 1.259 178.512 177.300 -0.078 0.000 1.162 42 P CA 2.523 65.561 63.100 -0.105 0.000 0.762 42 P CB 0.565 32.222 31.700 -0.071 0.000 0.753 43 G N 2.294 111.039 108.800 -0.092 0.000 2.195 43 G HA2 -0.195 3.765 3.960 0.000 0.000 0.246 43 G HA3 -0.195 3.765 3.960 0.000 0.000 0.246 43 G C 0.455 175.340 174.900 -0.025 0.000 0.984 43 G CA -0.062 45.008 45.100 -0.050 0.000 0.633 43 G HN 0.844 nan 8.290 nan 0.000 0.525 44 A N 0.187 122.986 122.820 -0.034 0.000 2.462 44 A HA 0.655 4.975 4.320 0.000 0.000 0.243 44 A C 1.775 179.441 177.584 0.137 0.000 1.076 44 A CA 0.817 52.889 52.037 0.059 0.000 0.773 44 A CB 0.792 19.858 19.000 0.110 0.000 1.010 44 A HN 1.610 nan 8.150 nan 0.000 0.493 45 V N -0.829 119.190 119.914 0.176 0.000 3.174 45 V HA 0.545 4.665 4.120 0.000 0.000 0.254 45 V C 0.747 177.034 176.094 0.322 0.000 1.120 45 V CA 1.030 63.459 62.300 0.215 0.000 1.114 45 V CB -1.104 30.785 31.823 0.111 0.000 0.756 45 V HN 1.740 nan 8.190 nan 0.000 0.467 46 A N 0.050 123.085 122.820 0.358 0.000 2.566 46 A HA 0.807 5.127 4.320 0.000 0.000 0.297 46 A C -1.165 176.726 177.584 0.511 0.000 1.059 46 A CA -0.529 51.751 52.037 0.405 0.000 0.691 46 A CB 1.375 20.598 19.000 0.371 0.000 1.282 46 A HN 0.301 nan 8.150 nan 0.000 0.401 47 I N 2.397 123.234 120.570 0.445 0.000 2.418 47 I HA 0.450 4.620 4.170 0.000 0.000 0.287 47 I C -0.157 176.023 176.117 0.105 0.000 1.008 47 I CA -0.320 61.176 61.300 0.327 0.000 1.104 47 I CB 1.957 40.172 38.000 0.359 0.000 1.264 47 I HN 0.820 nan 8.210 nan 0.000 0.438 48 M N 7.147 126.578 119.600 -0.280 0.000 2.238 48 M HA 0.533 5.013 4.480 0.000 0.000 0.350 48 M C -1.596 174.580 176.300 -0.206 0.000 1.138 48 M CA -0.394 54.629 55.300 -0.462 0.000 1.040 48 M CB 1.351 33.253 32.600 -1.163 0.000 1.639 48 M HN 0.513 nan 8.290 nan 0.000 0.451 49 L N 5.990 127.150 121.223 -0.105 0.000 2.322 49 L HA 0.624 4.964 4.340 0.000 0.000 0.279 49 L C -1.083 175.740 176.870 -0.079 0.000 1.036 49 L CA -0.737 54.077 54.840 -0.042 0.000 0.807 49 L CB 1.645 43.732 42.059 0.045 0.000 1.226 49 L HN 0.747 nan 8.230 nan 0.000 0.433 50 L N 2.396 123.586 121.223 -0.055 0.000 2.409 50 L HA 0.728 5.068 4.340 0.000 0.000 0.262 50 L C -0.552 176.303 176.870 -0.025 0.000 0.992 50 L CA -0.690 54.121 54.840 -0.048 0.000 0.817 50 L CB 2.225 44.254 42.059 -0.051 0.000 1.350 50 L HN 0.625 nan 8.230 nan 0.000 0.411 51 A N 0.998 123.806 122.820 -0.021 0.000 2.323 51 A HA 0.684 5.004 4.320 0.000 0.000 0.305 51 A C 0.578 178.156 177.584 -0.011 0.000 1.275 51 A CA -0.059 51.971 52.037 -0.012 0.000 0.804 51 A CB 1.360 20.354 19.000 -0.010 0.000 1.152 51 A HN 0.876 nan 8.150 nan 0.000 0.487 52 A N 1.910 124.725 122.820 -0.007 0.000 2.121 52 A HA 0.208 4.528 4.320 0.000 0.000 0.218 52 A C 1.715 179.297 177.584 -0.004 0.000 1.154 52 A CA 1.920 53.954 52.037 -0.005 0.000 0.679 52 A CB -0.155 18.844 19.000 -0.002 0.000 0.795 52 A HN 1.316 nan 8.150 nan 0.000 0.458 53 G N -1.109 107.689 108.800 -0.004 0.000 3.159 53 G HA2 0.137 4.097 3.960 0.000 0.000 0.232 53 G HA3 0.137 4.097 3.960 0.000 0.000 0.232 53 G C 0.171 175.069 174.900 -0.004 0.000 1.116 53 G CA -0.377 44.721 45.100 -0.003 0.000 0.767 53 G HN 0.341 nan 8.290 nan 0.000 0.547 54 N N 1.248 119.944 118.700 -0.006 0.000 2.508 54 N HA 0.230 4.970 4.740 0.000 0.000 0.264 54 N C -1.447 174.059 175.510 -0.007 0.000 1.216 54 N CA -1.697 51.349 53.050 -0.007 0.000 0.943 54 N CB 1.532 40.013 38.487 -0.010 0.000 1.113 54 N HN -0.147 nan 8.380 nan 0.000 0.447 55 P HA -0.092 nan 4.420 nan 0.000 0.217 55 P C -0.256 177.039 177.300 -0.008 0.000 1.148 55 P CA 1.550 64.646 63.100 -0.007 0.000 0.828 55 P CB 0.391 32.087 31.700 -0.006 0.000 0.783 56 E N -1.733 118.460 120.200 -0.010 0.000 2.248 56 E HA 0.203 4.554 4.350 0.000 0.000 0.267 56 E C -1.944 174.646 176.600 -0.016 0.000 0.877 56 E CA -2.066 54.327 56.400 -0.013 0.000 0.759 56 E CB 1.845 31.537 29.700 -0.014 0.000 1.182 56 E HN 0.016 nan 8.360 nan 0.000 0.418 57 P HA 0.096 nan 4.420 nan 0.000 0.234 57 P C 0.230 177.511 177.300 -0.032 0.000 1.175 57 P CA 0.177 63.265 63.100 -0.021 0.000 0.801 57 P CB 0.364 32.053 31.700 -0.017 0.000 0.891 58 A N 0.088 122.886 122.820 -0.037 0.000 2.498 58 A HA 0.273 4.593 4.320 0.000 0.000 0.239 58 A C 1.134 178.684 177.584 -0.056 0.000 1.068 58 A CA 0.239 52.245 52.037 -0.053 0.000 0.766 58 A CB 0.136 19.106 19.000 -0.051 0.000 1.003 58 A HN -0.009 nan 8.150 nan 0.000 0.497 59 V N 1.018 120.888 119.914 -0.074 0.000 3.449 59 V HA 0.633 4.753 4.120 0.000 0.000 0.208 59 V C 0.769 176.793 176.094 -0.116 0.000 1.269 59 V CA 1.042 63.299 62.300 -0.071 0.000 1.301 59 V CB -0.444 31.352 31.823 -0.045 0.000 1.306 59 V HN 1.586 nan 8.190 nan 0.000 0.531 60 A N -0.587 122.136 122.820 -0.162 0.000 2.597 60 A HA 0.683 5.003 4.320 0.000 0.000 0.292 60 A C -0.971 176.419 177.584 -0.324 0.000 1.057 60 A CA -0.183 51.680 52.037 -0.289 0.000 0.674 60 A CB 1.457 20.194 19.000 -0.438 0.000 1.278 60 A HN 0.119 nan 8.150 nan 0.000 0.416 61 T N 1.632 115.955 114.554 -0.386 0.000 2.847 61 T HA 0.558 4.908 4.350 0.000 0.000 0.291 61 T C -1.069 173.402 174.700 -0.382 0.000 0.998 61 T CA 0.060 61.992 62.100 -0.281 0.000 0.967 61 T CB 0.025 68.817 68.868 -0.128 0.000 0.954 61 T HN 0.361 nan 8.240 nan 0.000 0.441 62 F N 2.875 122.722 119.950 -0.172 0.000 2.421 62 F HA 0.386 4.913 4.527 0.000 0.000 0.358 62 F C 0.868 176.413 175.800 -0.426 0.000 1.115 62 F CA -0.966 56.810 58.000 -0.373 0.000 1.160 62 F CB 0.281 38.957 39.000 -0.539 0.000 1.123 62 F HN 0.403 nan 8.300 nan 0.000 0.508 63 N N 3.375 121.942 118.700 -0.222 0.000 2.438 63 N HA 0.434 5.174 4.740 0.000 0.000 0.282 63 N C -1.300 174.046 175.510 -0.274 0.000 1.037 63 N CA -0.471 52.498 53.050 -0.135 0.000 0.942 63 N CB 0.853 39.324 38.487 -0.027 0.000 1.136 63 N HN 0.297 nan 8.380 nan 0.000 0.481 64 F N 0.622 120.636 119.950 0.107 0.000 2.415 64 F HA 0.545 5.072 4.527 0.000 0.000 0.348 64 F C 1.335 177.168 175.800 0.055 0.000 1.119 64 F CA -0.627 57.419 58.000 0.078 0.000 1.069 64 F CB 1.281 40.319 39.000 0.062 0.000 1.124 64 F HN 0.430 nan 8.300 nan 0.000 0.472 65 G N 2.351 111.267 108.800 0.194 0.000 2.568 65 G HA2 0.404 4.364 3.960 0.000 0.000 0.293 65 G HA3 0.404 4.364 3.960 0.000 0.000 0.293 65 G C -1.885 173.082 174.900 0.111 0.000 1.347 65 G CA -1.248 43.923 45.100 0.119 0.000 1.039 65 G HN 0.423 nan 8.290 nan 0.000 0.523 66 P HA 0.035 nan 4.420 nan 0.000 0.222 66 P C 1.414 178.745 177.300 0.052 0.000 1.147 66 P CA 1.432 64.565 63.100 0.055 0.000 0.790 66 P CB 0.265 31.988 31.700 0.039 0.000 0.780 67 A N -0.818 122.037 122.820 0.058 0.000 2.275 67 A HA 0.458 4.778 4.320 0.000 0.000 0.212 67 A C 1.151 178.774 177.584 0.066 0.000 1.201 67 A CA 0.060 52.128 52.037 0.052 0.000 0.843 67 A CB -0.825 18.201 19.000 0.044 0.000 0.873 67 A HN 0.208 nan 8.150 nan 0.000 0.492 68 A N -0.159 122.719 122.820 0.097 0.000 2.492 68 A HA 0.510 4.830 4.320 0.000 0.000 0.254 68 A C 1.418 179.030 177.584 0.046 0.000 1.091 68 A CA 0.367 52.473 52.037 0.115 0.000 0.768 68 A CB 0.173 19.308 19.000 0.225 0.000 1.028 68 A HN 1.014 nan 8.150 nan 0.000 0.498 69 A N 2.446 125.281 122.820 0.026 0.000 1.930 69 A HA 0.303 4.623 4.320 0.000 0.000 0.215 69 A C 0.657 178.215 177.584 -0.043 0.000 1.176 69 A CA 1.637 53.671 52.037 -0.004 0.000 0.632 69 A CB -0.312 18.687 19.000 -0.002 0.000 0.819 69 A HN 0.979 nan 8.150 nan 0.000 0.445 70 D N -4.007 116.346 120.400 -0.078 0.000 2.677 70 D HA 0.463 5.103 4.640 0.000 0.000 0.298 70 D C -0.992 175.098 176.300 -0.351 0.000 1.250 70 D CA -0.653 53.249 54.000 -0.163 0.000 0.888 70 D CB 0.261 40.986 40.800 -0.126 0.000 1.397 70 D HN -0.159 nan 8.370 nan 0.000 0.461 71 Q N -0.424 119.063 119.800 -0.522 0.000 2.640 71 Q HA 0.324 4.665 4.340 0.000 0.000 0.389 71 Q C -0.736 174.868 176.000 -0.660 0.000 1.012 71 Q CA -0.241 54.886 55.803 -1.125 0.000 1.060 71 Q CB 0.650 28.816 28.738 -0.954 0.000 1.332 71 Q HN 0.270 nan 8.270 nan 0.000 0.418 72 R N 0.392 120.682 120.500 -0.351 0.000 2.460 72 R HA 0.851 5.191 4.340 0.000 0.000 0.303 72 R C -1.244 175.035 176.300 -0.035 0.000 0.968 72 R CA -0.403 55.608 56.100 -0.149 0.000 0.889 72 R CB 0.940 31.178 30.300 -0.103 0.000 1.123 72 R HN 0.279 nan 8.270 nan 0.000 0.455 73 A N 2.326 125.074 122.820 -0.120 0.000 2.574 73 A HA 0.779 5.100 4.320 0.000 0.000 0.297 73 A C -1.778 175.615 177.584 -0.320 0.000 1.062 73 A CA -0.489 51.369 52.037 -0.299 0.000 0.686 73 A CB 1.968 20.458 19.000 -0.849 0.000 1.285 73 A HN 0.827 nan 8.150 nan 0.000 0.403 74 A N 0.499 123.198 122.820 -0.201 0.000 2.449 74 A HA 0.967 5.287 4.320 0.000 0.000 0.302 74 A C -0.309 177.303 177.584 0.047 0.000 1.048 74 A CA 0.084 52.077 52.037 -0.072 0.000 0.708 74 A CB 1.767 20.749 19.000 -0.029 0.000 1.274 74 A HN 1.917 nan 8.150 nan 0.000 0.410 75 T N 0.149 114.765 114.554 0.103 0.000 2.626 75 T HA 0.711 5.061 4.350 0.000 0.000 0.299 75 T C -1.391 173.361 174.700 0.086 0.000 1.181 75 T CA -0.536 61.650 62.100 0.143 0.000 1.053 75 T CB 1.115 70.143 68.868 0.266 0.000 1.566 75 T HN 0.757 nan 8.240 nan 0.000 0.486 76 R N 0.783 121.325 120.500 0.070 0.000 2.621 76 R HA 0.736 5.076 4.340 0.000 0.000 0.284 76 R C -0.776 175.544 176.300 0.034 0.000 0.998 76 R CA -0.685 55.440 56.100 0.043 0.000 0.895 76 R CB 1.812 32.130 30.300 0.030 0.000 1.195 76 R HN 0.718 nan 8.270 nan 0.000 0.450 77 I N -1.999 118.586 120.570 0.026 0.000 3.145 77 I HA 0.646 4.816 4.170 0.000 0.000 0.313 77 I C -0.959 175.163 176.117 0.008 0.000 1.122 77 I CA -1.441 59.869 61.300 0.016 0.000 0.987 77 I CB 2.432 40.444 38.000 0.020 0.000 1.236 77 I HN 0.376 nan 8.210 nan 0.000 0.453 78 R N 2.698 123.199 120.500 0.001 0.000 2.393 78 R HA 0.741 5.081 4.340 0.000 0.000 0.310 78 R C -1.385 174.914 176.300 -0.001 0.000 0.968 78 R CA -0.613 55.486 56.100 -0.001 0.000 0.867 78 R CB 1.786 32.083 30.300 -0.005 0.000 1.124 78 R HN 0.545 nan 8.270 nan 0.000 0.450 79 L N 2.273 123.496 121.223 -0.000 0.000 2.372 79 L HA 0.395 4.735 4.340 0.000 0.000 0.274 79 L C 0.839 177.708 176.870 -0.001 0.000 0.988 79 L CA -0.549 54.290 54.840 -0.001 0.000 0.833 79 L CB 1.987 44.047 42.059 0.001 0.000 1.236 79 L HN 0.819 nan 8.230 nan 0.000 0.410 80 A N 3.423 126.241 122.820 -0.003 0.000 2.067 80 A HA -0.025 4.296 4.320 0.000 0.000 0.219 80 A C 0.694 178.277 177.584 -0.002 0.000 1.158 80 A CA 1.209 53.245 52.037 -0.002 0.000 0.661 80 A CB -0.036 18.962 19.000 -0.003 0.000 0.801 80 A HN 0.826 nan 8.150 nan 0.000 0.452 81 Q N -3.691 116.108 119.800 -0.001 0.000 2.804 81 Q HA 0.283 4.624 4.340 0.000 0.000 0.302 81 Q C -1.157 174.843 176.000 0.000 0.000 0.885 81 Q CA -0.789 55.013 55.803 -0.000 0.000 0.759 81 Q CB -0.027 28.711 28.738 -0.001 0.000 1.465 81 Q HN -0.047 nan 8.270 nan 0.000 0.432 82 T N 2.442 116.997 114.554 0.000 0.000 2.849 82 T HA 0.128 4.478 4.350 0.000 0.000 0.289 82 T C -0.450 174.251 174.700 0.001 0.000 1.010 82 T CA 1.036 63.136 62.100 0.001 0.000 1.161 82 T CB -0.237 68.632 68.868 0.001 0.000 0.989 82 T HN 0.528 nan 8.240 nan 0.000 0.523 83 Q N 1.521 121.322 119.800 0.001 0.000 2.804 83 Q HA 0.440 4.780 4.340 0.000 0.000 0.302 83 Q C -2.109 173.892 176.000 0.002 0.000 0.885 83 Q CA -1.175 54.629 55.803 0.001 0.000 0.759 83 Q CB 0.999 29.736 28.738 -0.000 0.000 1.465 83 Q HN 0.282 nan 8.270 nan 0.000 0.432 84 D N 0.796 121.197 120.400 0.001 0.000 2.277 84 D HA 0.399 5.039 4.640 0.000 0.000 0.249 84 D C -0.754 175.547 176.300 0.001 0.000 1.134 84 D CA -0.147 53.854 54.000 0.002 0.000 0.863 84 D CB 1.697 42.499 40.800 0.003 0.000 1.143 84 D HN 0.334 nan 8.370 nan 0.000 0.458 85 V N 4.067 123.983 119.914 0.003 0.000 2.461 85 V HA 0.284 4.405 4.120 0.000 0.000 0.275 85 V C 0.497 176.593 176.094 0.003 0.000 1.047 85 V CA -0.471 61.830 62.300 0.003 0.000 0.955 85 V CB 0.664 32.492 31.823 0.008 0.000 0.988 85 V HN 0.397 nan 8.190 nan 0.000 0.471 86 I N 3.833 124.401 120.570 -0.003 0.000 2.441 86 I HA 0.739 4.910 4.170 0.000 0.000 0.295 86 I C 0.232 176.344 176.117 -0.009 0.000 0.994 86 I CA -0.552 60.746 61.300 -0.004 0.000 1.144 86 I CB 1.838 39.833 38.000 -0.007 0.000 1.314 86 I HN 0.657 nan 8.210 nan 0.000 0.445 87 A N 7.520 130.341 122.820 0.002 0.000 2.318 87 A HA 0.840 5.160 4.320 0.000 0.000 0.317 87 A C -0.866 176.725 177.584 0.013 0.000 1.159 87 A CA -0.511 51.529 52.037 0.004 0.000 0.799 87 A CB 0.864 19.880 19.000 0.027 0.000 1.194 87 A HN 0.683 nan 8.150 nan 0.000 0.479 88 L N 2.121 123.331 121.223 -0.021 0.000 2.325 88 L HA 0.737 5.077 4.340 0.000 0.000 0.281 88 L C 0.241 177.238 176.870 0.211 0.000 1.004 88 L CA -0.588 54.298 54.840 0.077 0.000 0.823 88 L CB 1.873 43.965 42.059 0.054 0.000 1.236 88 L HN 0.733 nan 8.230 nan 0.000 0.415 89 A N 3.583 126.561 122.820 0.264 0.000 2.287 89 A HA 0.550 4.871 4.320 0.000 0.000 0.317 89 A C -0.593 177.153 177.584 0.271 0.000 1.220 89 A CA -0.605 51.601 52.037 0.282 0.000 0.835 89 A CB 1.094 20.190 19.000 0.160 0.000 1.180 89 A HN 0.715 nan 8.150 nan 0.000 0.500 90 K N 4.033 124.605 120.400 0.287 0.000 2.240 90 K HA 0.528 4.848 4.320 0.000 0.000 0.271 90 K C -0.322 176.314 176.600 0.059 0.000 1.018 90 K CA -0.644 55.689 56.287 0.076 0.000 0.874 90 K CB 0.552 32.940 32.500 -0.186 0.000 1.098 90 K HN 0.695 nan 8.250 nan 0.000 0.458 91 M N 2.529 122.143 119.600 0.023 0.000 2.267 91 M HA 0.230 4.710 4.480 0.000 0.000 0.303 91 M C 1.270 177.570 176.300 -0.001 0.000 1.164 91 M CA -0.230 55.081 55.300 0.018 0.000 1.060 91 M CB 0.511 33.118 32.600 0.011 0.000 1.455 91 M HN 0.799 nan 8.290 nan 0.000 0.483 92 A N 0.718 123.542 122.820 0.006 0.000 2.070 92 A HA -0.161 4.160 4.320 0.000 0.000 0.220 92 A C 1.461 179.039 177.584 -0.011 0.000 1.159 92 A CA 1.850 53.887 52.037 0.000 0.000 0.656 92 A CB -0.828 18.176 19.000 0.007 0.000 0.800 92 A HN 0.891 nan 8.150 nan 0.000 0.453 93 D N -1.977 118.416 120.400 -0.012 0.000 2.312 93 D HA 0.168 4.809 4.640 0.000 0.000 0.211 93 D C 1.303 177.587 176.300 -0.027 0.000 0.964 93 D CA 1.512 55.503 54.000 -0.016 0.000 0.877 93 D CB -0.391 40.402 40.800 -0.011 0.000 0.924 93 D HN 0.772 nan 8.370 nan 0.000 0.515 94 G N 0.111 108.888 108.800 -0.039 0.000 2.316 94 G HA2 -0.246 3.715 3.960 0.000 0.000 0.203 94 G HA3 -0.246 3.715 3.960 0.000 0.000 0.203 94 G C 0.418 175.279 174.900 -0.066 0.000 0.999 94 G CA 0.333 45.394 45.100 -0.065 0.000 0.649 94 G HN 0.815 nan 8.290 nan 0.000 0.489 95 S N -0.278 115.401 115.700 -0.034 0.000 2.569 95 S HA 0.528 4.998 4.470 0.000 0.000 0.274 95 S C 0.038 174.633 174.600 -0.008 0.000 1.353 95 S CA 0.467 58.657 58.200 -0.017 0.000 1.023 95 S CB 2.024 65.222 63.200 -0.003 0.000 0.876 95 S HN 1.297 nan 8.310 nan 0.000 0.540 96 V N 2.095 122.020 119.914 0.018 0.000 2.686 96 V HA 0.561 4.681 4.120 0.000 0.000 0.306 96 V C -0.141 175.998 176.094 0.076 0.000 1.065 96 V CA -0.706 61.634 62.300 0.066 0.000 0.894 96 V CB 1.826 33.706 31.823 0.095 0.000 1.004 96 V HN 1.078 nan 8.190 nan 0.000 0.424 97 V N 1.732 121.700 119.914 0.090 0.000 2.732 97 V HA 0.766 4.886 4.120 0.000 0.000 0.310 97 V C -0.492 175.651 176.094 0.082 0.000 1.053 97 V CA -0.850 61.492 62.300 0.070 0.000 0.957 97 V CB 1.746 33.599 31.823 0.050 0.000 1.018 97 V HN 0.890 nan 8.190 nan 0.000 0.452 98 K N 2.141 122.577 120.400 0.060 0.000 2.345 98 K HA 0.847 5.167 4.320 0.000 0.000 0.255 98 K C -0.695 175.928 176.600 0.037 0.000 0.934 98 K CA -0.339 55.981 56.287 0.054 0.000 0.801 98 K CB 1.960 34.490 32.500 0.050 0.000 1.137 98 K HN 1.229 nan 8.250 nan 0.000 0.424 99 A N 3.271 126.110 122.820 0.032 0.000 2.430 99 A HA 0.596 4.916 4.320 0.000 0.000 0.300 99 A C -1.455 176.139 177.584 0.016 0.000 1.124 99 A CA -0.641 51.409 52.037 0.022 0.000 0.766 99 A CB 1.935 20.946 19.000 0.019 0.000 1.328 99 A HN 0.706 nan 8.150 nan 0.000 0.424 100 Q N -0.528 119.280 119.800 0.012 0.000 2.340 100 Q HA 0.640 4.980 4.340 0.000 0.000 0.276 100 Q C -1.621 174.384 176.000 0.008 0.000 1.048 100 Q CA -0.393 55.416 55.803 0.010 0.000 0.832 100 Q CB 2.688 31.431 28.738 0.010 0.000 1.373 100 Q HN 0.819 nan 8.270 nan 0.000 0.409 101 T N 1.018 115.576 114.554 0.006 0.000 3.041 101 T HA 0.413 4.763 4.350 0.000 0.000 0.321 101 T C -1.358 173.345 174.700 0.005 0.000 1.184 101 T CA -0.294 61.809 62.100 0.005 0.000 1.050 101 T CB 1.462 70.333 68.868 0.005 0.000 1.159 101 T HN 0.496 nan 8.240 nan 0.000 0.469 102 T N 3.579 118.135 114.554 0.004 0.000 2.771 102 T HA 0.552 4.902 4.350 0.000 0.000 0.291 102 T C -0.235 174.467 174.700 0.003 0.000 0.954 102 T CA -0.480 61.622 62.100 0.003 0.000 1.045 102 T CB 0.954 69.824 68.868 0.003 0.000 0.917 102 T HN 0.439 nan 8.240 nan 0.000 0.484 103 V N 4.712 124.628 119.914 0.003 0.000 2.384 103 V HA 0.341 4.462 4.120 0.000 0.000 0.287 103 V C 0.128 176.224 176.094 0.003 0.000 1.020 103 V CA -0.987 61.315 62.300 0.003 0.000 0.850 103 V CB 1.350 33.175 31.823 0.004 0.000 0.987 103 V HN 0.753 nan 8.190 nan 0.000 0.436 104 K N 3.605 124.007 120.400 0.002 0.000 2.258 104 K HA 0.581 4.901 4.320 0.000 0.000 0.284 104 K C -0.806 175.795 176.600 0.002 0.000 1.051 104 K CA -0.469 55.819 56.287 0.002 0.000 0.923 104 K CB 1.794 34.295 32.500 0.002 0.000 1.046 104 K HN 0.461 nan 8.250 nan 0.000 0.474 105 V N 3.169 123.084 119.914 0.002 0.000 2.370 105 V HA 0.086 4.207 4.120 0.000 0.000 0.279 105 V C 0.179 176.274 176.094 0.001 0.000 1.029 105 V CA -0.820 61.480 62.300 0.001 0.000 0.870 105 V CB 1.376 33.200 31.823 0.001 0.000 0.984 105 V HN 0.784 nan 8.190 nan 0.000 0.451 106 T N 6.381 120.935 114.554 0.001 0.000 2.871 106 T HA 0.195 4.546 4.350 0.000 0.000 0.296 106 T C 0.541 175.242 174.700 0.001 0.000 0.998 106 T CA 0.095 62.196 62.100 0.001 0.000 1.162 106 T CB -0.206 68.662 68.868 0.001 0.000 0.947 106 T HN 0.425 nan 8.240 nan 0.000 0.536 107 I N 3.254 123.825 120.570 0.001 0.000 3.148 107 I HA -0.016 4.155 4.170 0.000 0.000 0.317 107 I C 1.584 177.701 176.117 0.000 0.000 1.237 107 I CA 1.266 62.566 61.300 0.000 0.000 1.423 107 I CB -0.446 37.554 38.000 0.000 0.000 1.352 107 I HN 1.049 nan 8.210 nan 0.000 0.526 108 G N 3.903 112.703 108.800 0.000 0.000 2.259 108 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 108 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 108 G C 0.370 175.270 174.900 0.000 0.000 1.001 108 G CA -0.271 44.829 45.100 0.000 0.000 0.627 108 G HN 1.011 nan 8.290 nan 0.000 0.501 112 G N 0.000 108.798 108.800 -0.003 0.000 5.446 112 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 112 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 112 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 112 G HN 0.000 nan 8.290 nan 0.000 0.925