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 3kjk_1_C DATA FIRST_RESID 2 DATA SEQUENCE DIRYFGTTPR YSEAVGANGL IFLSGXVPEN GETAAEQTAD VLAQIDRWLA DATA SEQUENCE ECGSDKAHVL DAVIYLRDXG DYAEXNGVWD AWVAAGRTPA RACVEARLAR DATA SEQUENCE PEWRVEIKIT AVKRD 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.283 176.300 -0.028 0.000 2.045 2 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 2 D CB 0.000 40.802 40.800 0.003 0.000 0.688 3 I N 1.769 122.302 120.570 -0.061 0.000 2.359 3 I HA 0.471 4.640 4.170 -0.002 0.000 0.294 3 I C 0.192 176.151 176.117 -0.263 0.000 0.987 3 I CA -0.603 60.585 61.300 -0.187 0.000 1.225 3 I CB 1.167 39.009 38.000 -0.262 0.000 1.366 3 I HN 0.018 nan 8.210 nan 0.000 0.466 4 R N 5.329 125.632 120.500 -0.329 0.000 2.445 4 R HA 0.523 4.862 4.340 -0.002 0.000 0.308 4 R C -1.605 174.332 176.300 -0.605 0.000 0.961 4 R CA -0.818 55.047 56.100 -0.392 0.000 0.862 4 R CB 1.793 31.902 30.300 -0.318 0.000 1.144 4 R HN 0.435 nan 8.270 nan 0.000 0.447 5 Y N 2.425 122.505 120.300 -0.367 0.000 2.341 5 Y HA 0.398 4.948 4.550 -0.001 0.000 0.337 5 Y C -0.370 175.293 175.900 -0.396 0.000 1.014 5 Y CA -0.622 57.332 58.100 -0.243 0.000 1.111 5 Y CB 1.133 39.522 38.460 -0.119 0.000 1.194 5 Y HN 0.385 nan 8.280 nan 0.000 0.462 6 F N 0.666 120.713 119.950 0.161 0.000 2.493 6 F HA 0.560 5.086 4.527 -0.002 0.000 0.329 6 F C 0.707 176.545 175.800 0.063 0.000 1.126 6 F CA -1.290 56.808 58.000 0.164 0.000 0.937 6 F CB 2.076 41.210 39.000 0.223 0.000 1.146 6 F HN 0.720 nan 8.300 nan 0.000 0.442 7 G N 1.801 110.781 108.800 0.300 0.000 2.298 7 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.287 7 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.287 7 G C -0.118 174.769 174.900 -0.022 0.000 1.075 7 G CA -0.136 45.065 45.100 0.169 0.000 0.960 7 G HN 0.682 nan 8.290 nan 0.000 0.502 8 T N 1.082 115.631 114.554 -0.008 0.000 2.870 8 T HA 0.539 4.888 4.350 -0.002 0.000 0.300 8 T C 1.026 175.625 174.700 -0.168 0.000 0.989 8 T CA 0.778 62.821 62.100 -0.095 0.000 1.139 8 T CB 1.229 70.052 68.868 -0.076 0.000 0.920 8 T HN 1.057 nan 8.240 nan 0.000 0.537 9 T N 0.750 115.124 114.554 -0.302 0.000 2.927 9 T HA 0.497 4.846 4.350 -0.002 0.000 0.286 9 T C -1.940 172.634 174.700 -0.209 0.000 1.040 9 T CA -2.084 59.841 62.100 -0.293 0.000 1.010 9 T CB 1.150 69.723 68.868 -0.490 0.000 1.177 9 T HN 0.146 nan 8.240 nan 0.000 0.546 10 P HA 0.099 nan 4.420 nan 0.000 0.225 10 P C 1.234 178.496 177.300 -0.063 0.000 1.148 10 P CA 0.653 63.700 63.100 -0.088 0.000 0.779 10 P CB 0.161 31.828 31.700 -0.054 0.000 0.780 11 R N -1.524 118.935 120.500 -0.069 0.000 2.142 11 R HA 0.109 4.448 4.340 -0.002 0.000 0.204 11 R C 0.107 176.490 176.300 0.138 0.000 1.059 11 R CA 0.430 56.566 56.100 0.061 0.000 1.055 11 R CB 0.471 30.887 30.300 0.193 0.000 0.976 11 R HN 0.207 nan 8.270 nan 0.000 0.483 12 Y N -3.332 116.961 120.300 -0.011 0.000 2.689 12 Y HA 0.595 5.144 4.550 -0.002 0.000 0.333 12 Y C -1.472 174.422 175.900 -0.010 0.000 1.208 12 Y CA -1.357 56.739 58.100 -0.008 0.000 1.055 12 Y CB 1.081 39.534 38.460 -0.010 0.000 1.304 12 Y HN -0.285 nan 8.280 nan 0.000 0.455 13 S N 1.710 117.500 115.700 0.150 0.000 2.475 13 S HA 0.223 4.692 4.470 -0.002 0.000 0.298 13 S C 0.458 175.146 174.600 0.147 0.000 1.119 13 S CA -0.823 57.422 58.200 0.075 0.000 1.085 13 S CB 1.534 64.847 63.200 0.188 0.000 1.028 13 S HN 0.731 nan 8.310 nan 0.000 0.489 14 E N 1.389 121.532 120.200 -0.095 0.000 2.118 14 E HA -0.093 4.256 4.350 -0.002 0.000 0.195 14 E C 0.651 177.033 176.600 -0.365 0.000 0.992 14 E CA 0.888 57.029 56.400 -0.431 0.000 0.804 14 E CB 0.039 28.897 29.700 -1.403 0.000 0.741 14 E HN 0.650 nan 8.360 nan 0.000 0.458 15 A N 0.030 122.765 122.820 -0.142 0.000 2.515 15 A HA 0.565 4.884 4.320 -0.002 0.000 0.298 15 A C -1.073 176.691 177.584 0.301 0.000 1.059 15 A CA -0.611 51.477 52.037 0.086 0.000 0.698 15 A CB 2.105 21.132 19.000 0.046 0.000 1.289 15 A HN -0.064 nan 8.150 nan 0.000 0.404 16 V N 0.848 120.923 119.914 0.269 0.000 2.638 16 V HA 0.755 4.874 4.120 -0.002 0.000 0.306 16 V C 0.505 176.747 176.094 0.247 0.000 1.052 16 V CA -0.029 62.377 62.300 0.177 0.000 0.885 16 V CB 1.949 33.787 31.823 0.026 0.000 0.999 16 V HN 1.379 nan 8.190 nan 0.000 0.424 17 G N 2.592 111.520 108.800 0.214 0.000 2.452 17 G HA2 0.851 4.810 3.960 -0.002 0.000 0.324 17 G HA3 0.851 4.810 3.960 -0.002 0.000 0.324 17 G C -0.864 174.094 174.900 0.097 0.000 1.214 17 G CA -0.329 44.908 45.100 0.229 0.000 0.947 17 G HN 1.275 nan 8.290 nan 0.000 0.478 18 A N 1.928 124.826 122.820 0.130 0.000 2.513 18 A HA 0.607 4.926 4.320 -0.002 0.000 0.296 18 A C 0.091 177.732 177.584 0.095 0.000 1.052 18 A CA -0.594 51.490 52.037 0.079 0.000 0.714 18 A CB 1.001 20.032 19.000 0.053 0.000 1.279 18 A HN 1.621 nan 8.150 nan 0.000 0.397 19 N N 0.823 119.561 118.700 0.063 0.000 2.699 19 N HA -0.133 4.606 4.740 -0.002 0.000 0.256 19 N C 1.243 176.787 175.510 0.057 0.000 0.993 19 N CA 2.741 55.824 53.050 0.056 0.000 0.759 19 N CB -0.918 37.601 38.487 0.054 0.000 0.906 19 N HN 2.546 nan 8.380 nan 0.000 0.541 20 G N -1.635 107.198 108.800 0.055 0.000 2.245 20 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.264 20 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.264 20 G C 0.176 175.095 174.900 0.033 0.000 0.985 20 G CA 0.614 45.738 45.100 0.040 0.000 0.625 20 G HN 0.520 nan 8.290 nan 0.000 0.536 21 L N 0.530 121.785 121.223 0.054 0.000 2.357 21 L HA 0.740 5.079 4.340 -0.002 0.000 0.273 21 L C 0.385 177.275 176.870 0.033 0.000 1.080 21 L CA -0.899 53.945 54.840 0.007 0.000 0.803 21 L CB 1.502 43.590 42.059 0.047 0.000 1.174 21 L HN 0.102 nan 8.230 nan 0.000 0.443 22 I N 2.100 122.604 120.570 -0.111 0.000 2.478 22 I HA 0.315 4.484 4.170 -0.002 0.000 0.287 22 I C -1.134 174.884 176.117 -0.166 0.000 1.042 22 I CA -0.167 61.120 61.300 -0.021 0.000 1.067 22 I CB 1.614 39.597 38.000 -0.028 0.000 1.233 22 I HN 0.302 nan 8.210 nan 0.000 0.431 23 F N 6.544 126.519 119.950 0.043 0.000 2.402 23 F HA 0.471 4.997 4.527 -0.001 0.000 0.355 23 F C -0.289 175.530 175.800 0.033 0.000 1.123 23 F CA -0.823 57.202 58.000 0.041 0.000 1.021 23 F CB 1.319 40.342 39.000 0.038 0.000 1.160 23 F HN 0.158 nan 8.300 nan 0.000 0.451 24 L N 2.372 123.688 121.223 0.154 0.000 2.334 24 L HA 0.391 4.730 4.340 -0.002 0.000 0.277 24 L C 0.484 177.391 176.870 0.062 0.000 1.075 24 L CA -0.018 54.866 54.840 0.073 0.000 0.804 24 L CB 1.422 43.513 42.059 0.054 0.000 1.174 24 L HN 0.523 nan 8.230 nan 0.000 0.438 25 S N 0.891 116.583 115.700 -0.012 0.000 2.576 25 S HA 0.338 4.807 4.470 -0.002 0.000 0.272 25 S C 0.662 175.227 174.600 -0.059 0.000 1.352 25 S CA -0.083 58.085 58.200 -0.054 0.000 1.021 25 S CB 0.574 63.688 63.200 -0.143 0.000 0.887 25 S HN 0.869 nan 8.310 nan 0.000 0.542 29 P HA 0.316 nan 4.420 nan 0.000 0.267 29 P C -0.105 177.003 177.300 -0.321 0.000 1.205 29 P CA 0.346 63.209 63.100 -0.396 0.000 0.765 29 P CB 0.576 32.111 31.700 -0.276 0.000 0.828 30 E N 0.908 121.028 120.200 -0.134 0.000 2.447 30 E HA 0.123 4.472 4.350 -0.002 0.000 0.204 30 E C 0.140 176.750 176.600 0.016 0.000 0.977 30 E CA 0.176 56.559 56.400 -0.028 0.000 0.950 30 E CB 0.332 30.029 29.700 -0.005 0.000 0.975 30 E HN 0.468 nan 8.360 nan 0.000 0.496 31 N N -0.195 118.504 118.700 -0.002 0.000 2.525 31 N HA 0.444 5.183 4.740 -0.002 0.000 0.270 31 N C -0.402 175.118 175.510 0.016 0.000 1.321 31 N CA 0.153 53.213 53.050 0.017 0.000 0.797 31 N CB 2.180 40.673 38.487 0.009 0.000 1.529 31 N HN 0.142 nan 8.380 nan 0.000 0.491 32 G N 0.376 109.192 108.800 0.028 0.000 2.712 32 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.686 32 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.686 32 G C -0.161 174.766 174.900 0.045 0.000 1.321 32 G CA -0.264 44.852 45.100 0.027 0.000 0.813 32 G HN 0.651 nan 8.290 nan 0.000 0.599 33 E N -0.939 119.286 120.200 0.041 0.000 2.354 33 E HA 0.132 4.481 4.350 -0.002 0.000 0.203 33 E C 1.693 178.321 176.600 0.047 0.000 0.841 33 E CA 0.607 57.037 56.400 0.050 0.000 1.046 33 E CB 0.371 30.096 29.700 0.041 0.000 1.040 33 E HN 0.910 nan 8.360 nan 0.000 0.504 34 T N -1.316 113.259 114.554 0.035 0.000 2.849 34 T HA 0.431 4.779 4.350 -0.002 0.000 0.284 34 T C 1.305 176.023 174.700 0.030 0.000 1.004 34 T CA -0.024 62.095 62.100 0.031 0.000 1.021 34 T CB 1.668 70.551 68.868 0.024 0.000 1.013 34 T HN 0.048 nan 8.240 nan 0.000 0.527 35 A N 1.515 124.353 122.820 0.030 0.000 1.892 35 A HA 0.089 4.408 4.320 -0.002 0.000 0.218 35 A C 2.692 180.284 177.584 0.013 0.000 1.188 35 A CA 2.211 54.263 52.037 0.025 0.000 0.631 35 A CB -1.652 17.365 19.000 0.028 0.000 0.822 35 A HN 1.314 nan 8.150 nan 0.000 0.447 36 A N -0.344 122.484 122.820 0.012 0.000 1.865 36 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 36 A C 1.946 179.531 177.584 0.001 0.000 1.191 36 A CA 1.904 53.946 52.037 0.008 0.000 0.623 36 A CB -0.688 18.319 19.000 0.011 0.000 0.826 36 A HN 0.645 nan 8.150 nan 0.000 0.444 37 E N -0.588 119.615 120.200 0.005 0.000 2.058 37 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 37 E C 2.360 178.953 176.600 -0.011 0.000 0.997 37 E CA 1.536 57.936 56.400 0.001 0.000 0.801 37 E CB -0.195 29.511 29.700 0.010 0.000 0.746 37 E HN 0.726 nan 8.360 nan 0.000 0.450 38 Q N -0.230 119.565 119.800 -0.009 0.000 2.172 38 Q HA -0.091 4.248 4.340 -0.002 0.000 0.200 38 Q C 2.174 178.141 176.000 -0.054 0.000 0.964 38 Q CA 1.422 57.209 55.803 -0.028 0.000 0.855 38 Q CB 0.065 28.799 28.738 -0.008 0.000 0.918 38 Q HN 0.246 nan 8.270 nan 0.000 0.444 39 T N 0.991 115.519 114.554 -0.043 0.000 2.777 39 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 39 T C 1.963 176.596 174.700 -0.111 0.000 1.040 39 T CA 1.182 63.243 62.100 -0.065 0.000 1.141 39 T CB -0.235 68.616 68.868 -0.028 0.000 0.868 39 T HN 0.371 nan 8.240 nan 0.000 0.444 40 A N 1.590 124.362 122.820 -0.081 0.000 1.902 40 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 40 A C 2.070 179.592 177.584 -0.103 0.000 1.181 40 A CA 2.154 54.136 52.037 -0.093 0.000 0.623 40 A CB -0.906 18.071 19.000 -0.038 0.000 0.818 40 A HN 0.562 nan 8.150 nan 0.000 0.443 41 D N -0.777 119.577 120.400 -0.077 0.000 2.097 41 D HA -0.125 4.514 4.640 -0.002 0.000 0.195 41 D C 1.758 178.002 176.300 -0.093 0.000 0.989 41 D CA 1.548 55.506 54.000 -0.069 0.000 0.827 41 D CB -0.046 40.721 40.800 -0.055 0.000 0.966 41 D HN 0.123 nan 8.370 nan 0.000 0.456 42 V N 0.410 120.252 119.914 -0.121 0.000 2.343 42 V HA -0.215 3.904 4.120 -0.002 0.000 0.247 42 V C 2.496 178.488 176.094 -0.170 0.000 1.051 42 V CA 1.315 63.537 62.300 -0.131 0.000 1.036 42 V CB -0.449 31.293 31.823 -0.135 0.000 0.654 42 V HN 0.351 nan 8.190 nan 0.000 0.451 43 L N -0.189 120.852 121.223 -0.305 0.000 2.156 43 L HA -0.068 4.271 4.340 -0.002 0.000 0.208 43 L C 2.634 179.348 176.870 -0.260 0.000 1.095 43 L CA 1.209 55.703 54.840 -0.577 0.000 0.770 43 L CB -0.684 40.654 42.059 -1.202 0.000 0.914 43 L HN 0.348 nan 8.230 nan 0.000 0.439 44 A N -0.439 122.304 122.820 -0.128 0.000 1.969 44 A HA -0.207 4.111 4.320 -0.002 0.000 0.218 44 A C 2.225 179.815 177.584 0.009 0.000 1.169 44 A CA 1.229 53.259 52.037 -0.012 0.000 0.635 44 A CB -0.301 18.689 19.000 -0.016 0.000 0.810 44 A HN 0.446 nan 8.150 nan 0.000 0.445 45 Q N -0.553 119.254 119.800 0.011 0.000 2.079 45 Q HA -0.074 4.265 4.340 -0.002 0.000 0.200 45 Q C 1.975 178.089 176.000 0.189 0.000 0.974 45 Q CA 1.418 57.279 55.803 0.096 0.000 0.840 45 Q CB -0.297 28.526 28.738 0.142 0.000 0.898 45 Q HN 0.728 nan 8.270 nan 0.000 0.430 46 I N 1.103 121.755 120.570 0.138 0.000 2.208 46 I HA -0.297 3.872 4.170 -0.002 0.000 0.245 46 I C 1.670 177.920 176.117 0.222 0.000 1.097 46 I CA 1.065 62.482 61.300 0.195 0.000 1.363 46 I CB -0.239 37.829 38.000 0.113 0.000 1.051 46 I HN 0.157 nan 8.210 nan 0.000 0.413 47 D N 0.696 121.221 120.400 0.209 0.000 2.104 47 D HA -0.175 4.464 4.640 -0.002 0.000 0.194 47 D C 2.371 178.699 176.300 0.046 0.000 0.994 47 D CA 1.321 55.426 54.000 0.175 0.000 0.830 47 D CB -0.199 40.715 40.800 0.192 0.000 0.959 47 D HN 0.301 nan 8.370 nan 0.000 0.452 48 R N -0.657 119.820 120.500 -0.038 0.000 2.066 48 R HA -0.103 4.236 4.340 -0.002 0.000 0.232 48 R C 2.497 178.635 176.300 -0.270 0.000 1.131 48 R CA 1.142 57.113 56.100 -0.215 0.000 0.955 48 R CB -0.410 29.664 30.300 -0.376 0.000 0.851 48 R HN 0.306 nan 8.270 nan 0.000 0.432 49 W N 1.015 122.312 121.300 -0.004 0.000 2.402 49 W HA -0.058 4.601 4.660 -0.001 0.000 0.286 49 W C 1.945 178.407 176.519 -0.095 0.000 1.221 49 W CA 0.408 57.730 57.345 -0.038 0.000 1.257 49 W CB -0.172 29.287 29.460 -0.003 0.000 1.120 49 W HN 0.033 nan 8.180 nan 0.000 0.551 50 L N -0.215 121.093 121.223 0.141 0.000 2.027 50 L HA -0.187 4.152 4.340 -0.002 0.000 0.206 50 L C 2.691 179.540 176.870 -0.035 0.000 1.074 50 L CA 1.275 56.142 54.840 0.046 0.000 0.745 50 L CB -1.292 40.811 42.059 0.073 0.000 0.898 50 L HN -0.014 nan 8.230 nan 0.000 0.433 51 A N -0.463 122.331 122.820 -0.043 0.000 1.908 51 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 51 A C 2.222 179.748 177.584 -0.096 0.000 1.181 51 A CA 1.522 53.514 52.037 -0.074 0.000 0.627 51 A CB -0.447 18.506 19.000 -0.078 0.000 0.818 51 A HN 0.334 nan 8.150 nan 0.000 0.445 52 E N -0.402 119.727 120.200 -0.118 0.000 2.097 52 E HA -0.198 4.151 4.350 -0.002 0.000 0.196 52 E C 1.774 178.237 176.600 -0.229 0.000 1.000 52 E CA 1.504 57.833 56.400 -0.119 0.000 0.804 52 E CB -0.441 29.214 29.700 -0.075 0.000 0.740 52 E HN 0.645 nan 8.360 nan 0.000 0.454 53 C N -0.255 118.834 119.300 -0.352 0.000 2.673 53 C HA 0.341 4.800 4.460 -0.002 0.000 0.274 53 C C 1.405 176.277 174.990 -0.196 0.000 1.276 53 C CA 0.230 58.929 59.018 -0.533 0.000 1.701 53 C CB -0.680 26.718 27.740 -0.570 0.000 1.836 53 C HN 0.575 nan 8.230 nan 0.000 0.596 54 G N 1.295 110.019 108.800 -0.126 0.000 2.149 54 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.235 54 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.235 54 G C 0.040 174.864 174.900 -0.127 0.000 1.018 54 G CA 0.544 45.589 45.100 -0.091 0.000 0.728 54 G HN 0.581 nan 8.290 nan 0.000 0.508 55 S N -0.793 114.834 115.700 -0.122 0.000 2.811 55 S HA 0.828 5.297 4.470 -0.002 0.000 0.311 55 S C -0.719 173.833 174.600 -0.081 0.000 1.152 55 S CA 0.554 58.676 58.200 -0.129 0.000 0.864 55 S CB 1.753 64.910 63.200 -0.071 0.000 1.226 55 S HN 0.983 nan 8.310 nan 0.000 0.541 56 D N -0.969 119.414 120.400 -0.028 0.000 2.768 56 D HA 0.262 4.901 4.640 -0.002 0.000 0.327 56 D C -0.016 176.291 176.300 0.012 0.000 1.302 56 D CA -0.693 53.307 54.000 0.000 0.000 0.897 56 D CB 0.258 41.050 40.800 -0.014 0.000 1.420 56 D HN 0.490 nan 8.370 nan 0.000 0.494 57 K N -0.771 119.567 120.400 -0.103 0.000 2.283 57 K HA 0.110 4.429 4.320 -0.002 0.000 0.202 57 K C 1.317 177.746 176.600 -0.284 0.000 1.048 57 K CA 1.035 57.152 56.287 -0.283 0.000 0.948 57 K CB -0.216 31.782 32.500 -0.837 0.000 0.742 57 K HN 0.320 nan 8.250 nan 0.000 0.458 58 A N 1.096 123.806 122.820 -0.183 0.000 2.238 58 A HA 0.030 4.349 4.320 -0.002 0.000 0.208 58 A C 0.199 177.596 177.584 -0.311 0.000 1.177 58 A CA 0.270 52.174 52.037 -0.222 0.000 0.804 58 A CB -0.428 18.453 19.000 -0.198 0.000 0.823 58 A HN 0.448 nan 8.150 nan 0.000 0.482 59 H N -1.809 117.199 119.070 -0.104 0.000 2.649 59 H HA 0.326 4.881 4.556 -0.002 0.000 0.258 59 H C -0.510 174.789 175.328 -0.049 0.000 1.165 59 H CA -0.335 55.672 56.048 -0.067 0.000 1.006 59 H CB 0.594 30.321 29.762 -0.059 0.000 1.743 59 H HN 0.136 nan 8.280 nan 0.000 0.609 60 V N 1.903 121.832 119.914 0.024 0.000 2.583 60 V HA 0.024 4.143 4.120 -0.002 0.000 0.287 60 V C 1.168 177.277 176.094 0.025 0.000 1.051 60 V CA 0.155 62.481 62.300 0.043 0.000 1.010 60 V CB 1.387 33.265 31.823 0.091 0.000 0.988 60 V HN 0.495 nan 8.190 nan 0.000 0.478 61 L N 2.202 123.435 121.223 0.017 0.000 2.316 61 L HA 0.353 4.692 4.340 -0.002 0.000 0.207 61 L C 0.374 177.263 176.870 0.031 0.000 1.070 61 L CA 0.680 55.523 54.840 0.004 0.000 0.820 61 L CB 0.242 42.282 42.059 -0.032 0.000 0.992 61 L HN 0.680 nan 8.230 nan 0.000 0.466 62 D N -0.653 119.774 120.400 0.045 0.000 2.927 62 D HA 0.592 5.231 4.640 -0.002 0.000 0.219 62 D C -1.458 174.894 176.300 0.087 0.000 1.248 62 D CA -0.153 53.879 54.000 0.052 0.000 0.861 62 D CB 2.155 42.962 40.800 0.011 0.000 1.677 62 D HN 0.061 nan 8.370 nan 0.000 0.511 63 A N 2.443 125.313 122.820 0.085 0.000 2.402 63 A HA 0.609 4.927 4.320 -0.002 0.000 0.291 63 A C -1.351 176.183 177.584 -0.084 0.000 1.051 63 A CA -0.615 51.460 52.037 0.065 0.000 0.716 63 A CB 1.329 20.462 19.000 0.221 0.000 1.223 63 A HN 0.357 nan 8.150 nan 0.000 0.425 64 V N 3.819 123.656 119.914 -0.128 0.000 2.394 64 V HA 0.423 4.542 4.120 -0.002 0.000 0.282 64 V C -0.213 175.618 176.094 -0.439 0.000 1.031 64 V CA -0.142 61.972 62.300 -0.311 0.000 0.881 64 V CB 1.145 32.764 31.823 -0.341 0.000 0.982 64 V HN 0.715 nan 8.190 nan 0.000 0.451 65 I N 5.435 125.709 120.570 -0.493 0.000 2.355 65 I HA 0.403 4.572 4.170 -0.002 0.000 0.288 65 I C -1.102 174.771 176.117 -0.406 0.000 0.999 65 I CA -0.522 60.550 61.300 -0.380 0.000 1.163 65 I CB 1.173 38.973 38.000 -0.334 0.000 1.316 65 I HN 0.496 nan 8.210 nan 0.000 0.454 66 Y N 6.585 126.863 120.300 -0.037 0.000 2.353 66 Y HA 0.512 5.061 4.550 -0.001 0.000 0.340 66 Y C -0.084 175.816 175.900 0.000 0.000 0.972 66 Y CA -0.585 57.507 58.100 -0.013 0.000 1.157 66 Y CB 0.929 39.389 38.460 -0.000 0.000 1.157 66 Y HN 0.343 nan 8.280 nan 0.000 0.495 67 L N 4.016 125.320 121.223 0.134 0.000 2.309 67 L HA 0.472 4.811 4.340 -0.002 0.000 0.282 67 L C 1.612 178.545 176.870 0.105 0.000 1.036 67 L CA -0.682 54.220 54.840 0.104 0.000 0.806 67 L CB 1.769 43.877 42.059 0.082 0.000 1.220 67 L HN 0.696 nan 8.230 nan 0.000 0.429 68 R N 1.031 121.590 120.500 0.099 0.000 2.081 68 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 68 R C 0.308 176.643 176.300 0.057 0.000 1.131 68 R CA 1.443 57.590 56.100 0.079 0.000 0.960 68 R CB 0.266 30.616 30.300 0.083 0.000 0.856 68 R HN 0.729 nan 8.270 nan 0.000 0.436 72 D N 0.135 120.587 120.400 0.086 0.000 2.328 72 D HA 0.171 4.810 4.640 -0.002 0.000 0.221 72 D C 1.379 177.741 176.300 0.104 0.000 1.072 72 D CA -0.415 53.632 54.000 0.079 0.000 0.850 72 D CB 0.258 41.096 40.800 0.063 0.000 0.922 72 D HN 0.323 nan 8.370 nan 0.000 0.516 73 Y N 2.096 122.390 120.300 -0.010 0.000 2.097 73 Y HA -0.255 4.294 4.550 -0.002 0.000 0.282 73 Y C 2.248 178.140 175.900 -0.013 0.000 1.152 73 Y CA 1.902 59.988 58.100 -0.023 0.000 1.136 73 Y CB -0.357 38.086 38.460 -0.028 0.000 0.975 73 Y HN 0.012 nan 8.280 nan 0.000 0.498 74 A N 0.064 122.870 122.820 -0.024 0.000 1.902 74 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 74 A C 1.565 179.099 177.584 -0.084 0.000 1.181 74 A CA 0.992 52.968 52.037 -0.102 0.000 0.623 74 A CB -0.838 18.162 19.000 -0.001 0.000 0.818 74 A HN 0.593 nan 8.150 nan 0.000 0.443 78 G N 1.510 110.316 108.800 0.009 0.000 2.469 78 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.219 78 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.219 78 G C 1.409 176.351 174.900 0.069 0.000 1.150 78 G CA 1.783 46.904 45.100 0.035 0.000 0.763 78 G HN 0.188 nan 8.290 nan 0.000 0.561 79 V N 0.026 119.987 119.914 0.078 0.000 2.379 79 V HA -0.078 4.041 4.120 -0.002 0.000 0.245 79 V C 2.286 178.475 176.094 0.157 0.000 1.044 79 V CA 1.496 63.849 62.300 0.087 0.000 1.036 79 V CB -0.608 31.243 31.823 0.045 0.000 0.664 79 V HN 0.667 nan 8.190 nan 0.000 0.453 80 W N 1.736 123.038 121.300 0.002 0.000 2.355 80 W HA -0.202 4.457 4.660 -0.002 0.000 0.309 80 W C 1.947 178.556 176.519 0.151 0.000 1.206 80 W CA 2.136 59.522 57.345 0.069 0.000 1.284 80 W CB -0.394 29.067 29.460 0.002 0.000 1.145 80 W HN 0.349 nan 8.180 nan 0.000 0.502 81 D N 0.697 121.244 120.400 0.245 0.000 2.182 81 D HA -0.135 4.504 4.640 -0.002 0.000 0.201 81 D C 2.201 178.506 176.300 0.010 0.000 0.986 81 D CA 2.005 56.073 54.000 0.113 0.000 0.847 81 D CB -0.685 40.191 40.800 0.127 0.000 0.942 81 D HN 0.194 nan 8.370 nan 0.000 0.467 82 A N -1.079 121.767 122.820 0.044 0.000 2.178 82 A HA 0.024 4.343 4.320 -0.002 0.000 0.211 82 A C 1.818 179.421 177.584 0.032 0.000 1.157 82 A CA 0.231 52.285 52.037 0.027 0.000 0.780 82 A CB -0.592 18.434 19.000 0.044 0.000 0.828 82 A HN 0.387 nan 8.150 nan 0.000 0.476 83 W N -0.691 120.487 121.300 -0.203 0.000 2.735 83 W HA 0.332 4.991 4.660 -0.002 0.000 0.264 83 W C 0.344 176.666 176.519 -0.329 0.000 1.233 83 W CA 0.259 57.460 57.345 -0.240 0.000 1.408 83 W CB 0.018 29.331 29.460 -0.246 0.000 1.038 83 W HN -0.065 nan 8.180 nan 0.000 0.603 84 V N 2.900 122.550 119.914 -0.440 0.000 2.999 84 V HA 0.289 4.408 4.120 -0.002 0.000 0.307 84 V C 0.597 176.387 176.094 -0.507 0.000 1.084 84 V CA 0.275 62.173 62.300 -0.670 0.000 1.155 84 V CB 0.564 32.030 31.823 -0.596 0.000 0.975 84 V HN 0.139 nan 8.190 nan 0.000 0.490 85 A N 5.698 128.223 122.820 -0.492 0.000 2.354 85 A HA 0.694 5.012 4.320 -0.002 0.000 0.281 85 A C 0.504 177.955 177.584 -0.221 0.000 1.174 85 A CA 0.073 51.907 52.037 -0.337 0.000 0.828 85 A CB 0.192 18.996 19.000 -0.327 0.000 1.099 85 A HN 1.530 nan 8.150 nan 0.000 0.516 86 A N 2.195 124.913 122.820 -0.170 0.000 2.546 86 A HA 0.463 4.782 4.320 -0.002 0.000 0.243 86 A C 1.655 179.177 177.584 -0.103 0.000 1.063 86 A CA 0.777 52.745 52.037 -0.116 0.000 0.757 86 A CB -0.641 18.303 19.000 -0.092 0.000 0.991 86 A HN 2.707 nan 8.150 nan 0.000 0.503 87 G N 2.183 110.935 108.800 -0.079 0.000 2.184 87 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.264 87 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.264 87 G C 0.542 175.392 174.900 -0.083 0.000 0.975 87 G CA 0.800 45.858 45.100 -0.070 0.000 0.642 87 G HN 0.976 nan 8.290 nan 0.000 0.536 88 R N 0.767 121.202 120.500 -0.108 0.000 2.688 88 R HA 0.283 4.622 4.340 -0.002 0.000 0.396 88 R C 0.442 176.673 176.300 -0.116 0.000 1.081 88 R CA 0.342 56.366 56.100 -0.127 0.000 1.093 88 R CB 0.465 30.654 30.300 -0.184 0.000 1.338 88 R HN 0.444 nan 8.270 nan 0.000 0.613 89 T N -0.310 114.206 114.554 -0.064 0.000 2.907 89 T HA 0.367 4.716 4.350 -0.002 0.000 0.298 89 T C -1.495 173.237 174.700 0.053 0.000 1.017 89 T CA -1.220 60.877 62.100 -0.004 0.000 1.118 89 T CB 1.194 70.095 68.868 0.055 0.000 0.948 89 T HN -0.003 nan 8.240 nan 0.000 0.531 90 P HA 0.463 nan 4.420 nan 0.000 0.278 90 P C -0.388 176.995 177.300 0.138 0.000 1.266 90 P CA -0.771 62.408 63.100 0.132 0.000 0.807 90 P CB 0.475 32.297 31.700 0.203 0.000 1.094 91 A N 1.430 124.301 122.820 0.086 0.000 2.531 91 A HA 0.254 4.573 4.320 -0.002 0.000 0.236 91 A C 0.467 178.092 177.584 0.068 0.000 1.062 91 A CA 0.336 52.409 52.037 0.061 0.000 0.760 91 A CB -0.388 18.632 19.000 0.034 0.000 0.995 91 A HN 0.618 nan 8.150 nan 0.000 0.501 92 R N 0.602 121.116 120.500 0.024 0.000 2.698 92 R HA 0.640 4.979 4.340 -0.002 0.000 0.275 92 R C -1.282 174.967 176.300 -0.086 0.000 1.001 92 R CA -0.165 55.907 56.100 -0.047 0.000 0.896 92 R CB 2.087 32.333 30.300 -0.089 0.000 1.218 92 R HN 1.107 nan 8.270 nan 0.000 0.462 93 A N 1.934 124.668 122.820 -0.144 0.000 2.486 93 A HA 0.601 4.920 4.320 -0.002 0.000 0.300 93 A C -1.635 175.820 177.584 -0.215 0.000 1.048 93 A CA -0.627 51.323 52.037 -0.146 0.000 0.696 93 A CB 1.645 20.570 19.000 -0.124 0.000 1.278 93 A HN 0.765 nan 8.150 nan 0.000 0.405 94 C N 3.050 122.251 119.300 -0.166 0.000 2.397 94 C HA 0.836 5.295 4.460 -0.002 0.000 0.325 94 C C -0.578 174.332 174.990 -0.133 0.000 1.201 94 C CA 0.104 59.025 59.018 -0.161 0.000 1.377 94 C CB -0.142 27.577 27.740 -0.035 0.000 2.038 94 C HN 1.643 nan 8.230 nan 0.000 0.457 95 V N 2.746 122.581 119.914 -0.131 0.000 3.130 95 V HA 0.664 4.783 4.120 -0.002 0.000 0.310 95 V C -0.728 175.382 176.094 0.028 0.000 1.158 95 V CA -0.598 61.671 62.300 -0.052 0.000 1.029 95 V CB 1.829 33.645 31.823 -0.013 0.000 1.057 95 V HN 0.900 nan 8.190 nan 0.000 0.436 96 E N 1.110 121.331 120.200 0.035 0.000 2.115 96 E HA 0.708 5.057 4.350 -0.002 0.000 0.282 96 E C -0.562 176.090 176.600 0.087 0.000 0.987 96 E CA -0.358 56.077 56.400 0.057 0.000 0.797 96 E CB 1.365 31.075 29.700 0.017 0.000 1.086 96 E HN 1.247 nan 8.360 nan 0.000 0.397 97 A N 5.202 128.092 122.820 0.116 0.000 2.459 97 A HA 0.421 4.740 4.320 -0.002 0.000 0.296 97 A C -0.631 176.985 177.584 0.053 0.000 1.039 97 A CA -0.779 51.304 52.037 0.076 0.000 0.698 97 A CB 1.128 20.173 19.000 0.075 0.000 1.261 97 A HN 0.681 nan 8.150 nan 0.000 0.405 98 R N 1.078 121.591 120.500 0.023 0.000 2.679 98 R HA 0.404 4.743 4.340 -0.002 0.000 0.268 98 R C -0.403 175.905 176.300 0.013 0.000 1.044 98 R CA 0.194 56.306 56.100 0.019 0.000 1.105 98 R CB 0.267 30.566 30.300 -0.002 0.000 0.989 98 R HN 0.653 nan 8.270 nan 0.000 0.447 99 L N 0.523 121.776 121.223 0.050 0.000 2.421 99 L HA 0.389 4.728 4.340 -0.002 0.000 0.267 99 L C 1.473 178.350 176.870 0.013 0.000 1.036 99 L CA -0.615 54.284 54.840 0.099 0.000 0.829 99 L CB 0.699 42.934 42.059 0.294 0.000 1.437 99 L HN 0.666 nan 8.230 nan 0.000 0.488 100 A N -0.344 122.499 122.820 0.039 0.000 2.067 100 A HA 0.014 4.333 4.320 -0.002 0.000 0.219 100 A C 0.932 178.227 177.584 -0.483 0.000 1.158 100 A CA 1.088 53.020 52.037 -0.175 0.000 0.661 100 A CB -0.289 18.680 19.000 -0.051 0.000 0.801 100 A HN 0.641 nan 8.150 nan 0.000 0.452 101 R N -1.537 118.457 120.500 -0.842 0.000 2.740 101 R HA 0.373 4.712 4.340 -0.002 0.000 0.282 101 R C -2.391 173.634 176.300 -0.459 0.000 0.969 101 R CA -2.032 53.570 56.100 -0.829 0.000 0.918 101 R CB 1.056 30.502 30.300 -1.423 0.000 1.175 101 R HN -0.068 nan 8.270 nan 0.000 0.464 102 P HA -0.115 nan 4.420 nan 0.000 0.221 102 P C 0.062 177.321 177.300 -0.067 0.000 1.150 102 P CA 1.110 64.133 63.100 -0.129 0.000 0.800 102 P CB 0.354 31.994 31.700 -0.100 0.000 0.787 103 E N -2.101 118.040 120.200 -0.098 0.000 2.427 103 E HA -0.077 4.272 4.350 -0.002 0.000 0.196 103 E C 0.051 176.777 176.600 0.210 0.000 1.028 103 E CA 0.274 56.694 56.400 0.034 0.000 0.864 103 E CB -0.573 29.150 29.700 0.038 0.000 0.813 103 E HN 0.277 nan 8.360 nan 0.000 0.514 104 W N 1.868 123.171 121.300 0.004 0.000 2.419 104 W HA 0.201 4.860 4.660 -0.002 0.000 0.312 104 W C 0.953 177.479 176.519 0.010 0.000 1.323 104 W CA -0.941 56.407 57.345 0.006 0.000 1.293 104 W CB 0.352 29.813 29.460 0.001 0.000 1.324 104 W HN 0.011 nan 8.180 nan 0.000 0.512 105 R N 1.801 122.427 120.500 0.210 0.000 2.223 105 R HA 0.171 4.510 4.340 -0.002 0.000 0.198 105 R C -0.045 176.318 176.300 0.105 0.000 0.984 105 R CA 0.048 56.225 56.100 0.128 0.000 1.018 105 R CB 0.054 30.406 30.300 0.087 0.000 0.945 105 R HN 0.245 nan 8.270 nan 0.000 0.479 106 V N 0.685 120.650 119.914 0.086 0.000 2.851 106 V HA 0.392 4.511 4.120 -0.002 0.000 0.307 106 V C -1.805 174.302 176.094 0.022 0.000 1.129 106 V CA -0.810 61.522 62.300 0.053 0.000 0.932 106 V CB 2.744 34.575 31.823 0.013 0.000 1.024 106 V HN 0.198 nan 8.190 nan 0.000 0.426 107 E N 5.311 125.555 120.200 0.072 0.000 2.272 107 E HA 0.672 5.021 4.350 -0.002 0.000 0.269 107 E C -1.721 174.943 176.600 0.107 0.000 0.877 107 E CA -0.740 55.696 56.400 0.060 0.000 0.755 107 E CB 2.143 31.905 29.700 0.102 0.000 1.192 107 E HN 0.738 nan 8.360 nan 0.000 0.422 108 I N 3.809 124.405 120.570 0.043 0.000 2.466 108 I HA 0.336 4.505 4.170 -0.002 0.000 0.289 108 I C -0.513 175.642 176.117 0.063 0.000 1.026 108 I CA -0.851 60.466 61.300 0.029 0.000 1.078 108 I CB 1.925 39.922 38.000 -0.004 0.000 1.249 108 I HN 0.333 nan 8.210 nan 0.000 0.429 109 K N 7.311 127.759 120.400 0.080 0.000 2.293 109 K HA 0.544 4.862 4.320 -0.002 0.000 0.267 109 K C -1.218 175.433 176.600 0.084 0.000 1.010 109 K CA -0.535 55.815 56.287 0.105 0.000 0.875 109 K CB 1.179 33.790 32.500 0.185 0.000 1.106 109 K HN 0.471 nan 8.250 nan 0.000 0.450 110 I N 3.208 123.832 120.570 0.090 0.000 2.460 110 I HA 0.292 4.461 4.170 -0.002 0.000 0.298 110 I C -0.127 176.011 176.117 0.034 0.000 0.989 110 I CA -0.548 60.806 61.300 0.089 0.000 1.173 110 I CB 1.982 40.056 38.000 0.122 0.000 1.338 110 I HN 0.629 nan 8.210 nan 0.000 0.456 111 T N 4.812 119.351 114.554 -0.025 0.000 2.848 111 T HA 0.813 5.162 4.350 -0.002 0.000 0.285 111 T C -0.198 174.422 174.700 -0.134 0.000 0.995 111 T CA -0.498 61.483 62.100 -0.197 0.000 0.970 111 T CB 2.251 70.945 68.868 -0.289 0.000 0.976 111 T HN 0.788 nan 8.240 nan 0.000 0.441 112 A N 2.050 124.767 122.820 -0.171 0.000 2.524 112 A HA 0.981 5.300 4.320 -0.002 0.000 0.289 112 A C -0.995 176.539 177.584 -0.083 0.000 1.248 112 A CA -0.805 51.189 52.037 -0.072 0.000 0.712 112 A CB 1.122 20.117 19.000 -0.008 0.000 1.312 112 A HN 1.191 nan 8.150 nan 0.000 0.441 113 V N -2.207 117.699 119.914 -0.014 0.000 2.876 113 V HA 0.642 4.761 4.120 -0.002 0.000 0.312 113 V C -0.560 175.523 176.094 -0.018 0.000 1.085 113 V CA -1.109 61.187 62.300 -0.006 0.000 0.945 113 V CB 1.464 33.302 31.823 0.026 0.000 1.017 113 V HN 0.859 nan 8.190 nan 0.000 0.428 114 K N 1.900 122.280 120.400 -0.033 0.000 2.258 114 K HA 0.398 4.717 4.320 -0.002 0.000 0.264 114 K C 0.070 176.595 176.600 -0.125 0.000 1.007 114 K CA -0.427 55.815 56.287 -0.074 0.000 0.941 114 K CB 0.654 33.136 32.500 -0.030 0.000 0.966 114 K HN 0.662 nan 8.250 nan 0.000 0.480 115 R N 1.509 121.875 120.500 -0.224 0.000 2.594 115 R HA 0.043 4.381 4.340 -0.002 0.000 0.272 115 R C -0.167 176.077 176.300 -0.093 0.000 1.074 115 R CA -0.307 55.649 56.100 -0.240 0.000 1.105 115 R CB 0.400 30.523 30.300 -0.295 0.000 1.008 115 R HN 0.536 nan 8.270 nan 0.000 0.472 116 D N 0.000 120.372 120.400 -0.046 0.000 6.856 116 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 116 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 116 D CB 0.000 40.803 40.800 0.004 0.000 0.688 116 D HN 0.000 nan 8.370 nan 0.000 0.683