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 2h73_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILEEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.592 174.600 -0.013 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 1 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 2 D N 0.826 121.218 120.400 -0.014 0.000 2.218 2 D HA -0.019 4.622 4.640 0.001 0.000 0.204 2 D C 1.181 177.476 176.300 -0.007 0.000 0.976 2 D CA 1.356 55.351 54.000 -0.009 0.000 0.853 2 D CB 0.020 40.814 40.800 -0.010 0.000 0.939 2 D HN 0.357 nan 8.370 nan 0.000 0.481 3 K N -0.720 119.675 120.400 -0.009 0.000 2.370 3 K HA 0.270 4.591 4.320 0.001 0.000 0.194 3 K C 0.299 176.894 176.600 -0.009 0.000 1.070 3 K CA -0.181 56.103 56.287 -0.007 0.000 0.998 3 K CB 0.716 33.214 32.500 -0.003 0.000 0.911 3 K HN 0.166 nan 8.250 nan 0.000 0.533 4 I N 2.598 123.160 120.570 -0.012 0.000 2.416 4 I HA 0.091 4.262 4.170 0.001 0.000 0.288 4 I C 0.133 176.252 176.117 0.003 0.000 1.051 4 I CA -0.407 60.883 61.300 -0.016 0.000 1.375 4 I CB 0.792 38.771 38.000 -0.035 0.000 1.407 4 I HN -0.032 nan 8.210 nan 0.000 0.516 5 I N 5.836 126.403 120.570 -0.005 0.000 2.588 5 I HA 0.011 4.181 4.170 0.001 0.000 0.283 5 I C 0.715 176.863 176.117 0.051 0.000 1.119 5 I CA -0.030 61.278 61.300 0.013 0.000 1.419 5 I CB 0.187 38.168 38.000 -0.033 0.000 1.394 5 I HN 0.560 nan 8.210 nan 0.000 0.562 6 H N 7.589 126.661 119.070 0.004 0.000 2.690 6 H HA 0.376 4.933 4.556 0.001 0.000 0.289 6 H C -0.931 174.423 175.328 0.044 0.000 1.089 6 H CA -0.631 55.441 56.048 0.041 0.000 1.299 6 H CB 0.545 30.337 29.762 0.051 0.000 1.405 6 H HN 0.473 nan 8.280 nan 0.000 0.463 7 L N 4.460 125.500 121.223 -0.305 0.000 2.399 7 L HA 0.256 4.597 4.340 0.001 0.000 0.266 7 L C 0.952 177.660 176.870 -0.269 0.000 1.114 7 L CA -0.427 54.299 54.840 -0.189 0.000 0.804 7 L CB 1.520 43.555 42.059 -0.040 0.000 1.146 7 L HN 0.669 nan 8.230 nan 0.000 0.451 8 T N -3.833 110.689 114.554 -0.054 0.000 2.907 8 T HA 0.266 4.617 4.350 0.001 0.000 0.290 8 T C 0.387 175.129 174.700 0.070 0.000 1.066 8 T CA -0.814 61.284 62.100 -0.004 0.000 1.012 8 T CB 1.806 70.703 68.868 0.048 0.000 1.184 8 T HN 0.428 nan 8.240 nan 0.000 0.522 9 D N 0.613 121.041 120.400 0.047 0.000 2.133 9 D HA -0.102 4.539 4.640 0.001 0.000 0.195 9 D C 1.455 177.808 176.300 0.089 0.000 0.997 9 D CA 1.441 55.471 54.000 0.050 0.000 0.840 9 D CB -0.154 40.654 40.800 0.015 0.000 0.947 9 D HN 0.599 nan 8.370 nan 0.000 0.452 10 D N -0.502 119.942 120.400 0.073 0.000 2.183 10 D HA -0.081 4.560 4.640 0.001 0.000 0.203 10 D C 1.973 178.323 176.300 0.084 0.000 0.969 10 D CA 0.879 54.921 54.000 0.071 0.000 0.842 10 D CB -0.258 40.573 40.800 0.051 0.000 0.957 10 D HN 0.210 nan 8.370 nan 0.000 0.484 11 S N -0.747 115.006 115.700 0.088 0.000 2.593 11 S HA -0.017 4.454 4.470 0.001 0.000 0.217 11 S C 1.711 176.351 174.600 0.066 0.000 0.966 11 S CA -0.379 57.859 58.200 0.063 0.000 0.914 11 S CB -0.426 62.801 63.200 0.044 0.000 0.776 11 S HN 0.129 nan 8.310 nan 0.000 0.523 12 F N 2.778 122.710 119.950 -0.030 0.000 2.146 12 F HA -0.024 4.504 4.527 0.001 0.000 0.298 12 F C 2.208 177.971 175.800 -0.061 0.000 1.096 12 F CA 1.761 59.728 58.000 -0.055 0.000 1.275 12 F CB -0.365 38.627 39.000 -0.013 0.000 1.008 12 F HN 0.218 nan 8.300 nan 0.000 0.480 13 D N -0.446 120.047 120.400 0.156 0.000 2.092 13 D HA -0.182 4.459 4.640 0.001 0.000 0.193 13 D C 2.048 178.310 176.300 -0.063 0.000 0.994 13 D CA 2.092 56.127 54.000 0.058 0.000 0.828 13 D CB -0.148 40.710 40.800 0.097 0.000 0.963 13 D HN 0.283 nan 8.370 nan 0.000 0.450 14 T N 0.614 115.138 114.554 -0.050 0.000 2.737 14 T HA -0.117 4.234 4.350 0.001 0.000 0.265 14 T C 1.360 175.983 174.700 -0.127 0.000 1.038 14 T CA 1.204 63.264 62.100 -0.067 0.000 1.144 14 T CB -0.192 68.656 68.868 -0.035 0.000 0.866 14 T HN 0.097 nan 8.240 nan 0.000 0.434 15 D N 0.205 120.500 120.400 -0.176 0.000 2.183 15 D HA 0.023 4.664 4.640 0.001 0.000 0.203 15 D C 2.054 178.157 176.300 -0.328 0.000 0.969 15 D CA 0.641 54.514 54.000 -0.211 0.000 0.842 15 D CB 0.056 40.739 40.800 -0.193 0.000 0.957 15 D HN 0.244 nan 8.370 nan 0.000 0.484 16 V N -0.069 119.521 119.914 -0.541 0.000 2.854 16 V HA 0.065 4.186 4.120 0.001 0.000 0.236 16 V C 2.309 178.091 176.094 -0.520 0.000 1.157 16 V CA 0.183 62.042 62.300 -0.734 0.000 1.187 16 V CB 0.087 31.014 31.823 -1.494 0.000 0.949 16 V HN 0.051 nan 8.190 nan 0.000 0.488 17 L N -0.042 120.933 121.223 -0.415 0.000 2.291 17 L HA -0.027 4.313 4.340 0.001 0.000 0.214 17 L C 1.928 178.753 176.870 -0.075 0.000 1.120 17 L CA 1.438 56.187 54.840 -0.152 0.000 0.799 17 L CB -0.309 41.747 42.059 -0.005 0.000 0.925 17 L HN 0.298 nan 8.230 nan 0.000 0.446 18 K N -0.153 120.189 120.400 -0.097 0.000 2.358 18 K HA 0.275 4.596 4.320 0.001 0.000 0.200 18 K C 0.566 177.130 176.600 -0.060 0.000 1.030 18 K CA -0.247 56.008 56.287 -0.054 0.000 1.097 18 K CB 0.705 33.181 32.500 -0.040 0.000 0.862 18 K HN 0.098 nan 8.250 nan 0.000 0.534 19 A N 1.639 124.404 122.820 -0.091 0.000 2.477 19 A HA 0.044 4.364 4.320 0.001 0.000 0.246 19 A C -0.442 177.118 177.584 -0.040 0.000 1.078 19 A CA -0.005 51.987 52.037 -0.076 0.000 0.770 19 A CB 0.131 19.067 19.000 -0.108 0.000 1.011 19 A HN 0.069 nan 8.150 nan 0.000 0.494 20 D N 1.648 122.031 120.400 -0.028 0.000 2.563 20 D HA 0.500 5.141 4.640 0.001 0.000 0.222 20 D C 0.584 176.877 176.300 -0.011 0.000 1.145 20 D CA 1.486 55.477 54.000 -0.014 0.000 1.001 20 D CB 0.243 41.036 40.800 -0.011 0.000 1.049 20 D HN 0.917 nan 8.370 nan 0.000 0.515 21 G N -0.423 108.372 108.800 -0.008 0.000 2.333 21 G HA2 0.475 4.436 3.960 0.001 0.000 0.288 21 G HA3 0.475 4.436 3.960 0.001 0.000 0.288 21 G C -1.522 173.381 174.900 0.006 0.000 1.286 21 G CA -0.322 44.776 45.100 -0.002 0.000 0.865 21 G HN 0.313 nan 8.290 nan 0.000 0.506 22 A N -0.392 122.433 122.820 0.009 0.000 2.301 22 A HA 0.839 5.160 4.320 0.001 0.000 0.312 22 A C -0.350 177.246 177.584 0.019 0.000 1.182 22 A CA -0.389 51.661 52.037 0.021 0.000 0.826 22 A CB 0.328 19.330 19.000 0.004 0.000 1.134 22 A HN 0.851 nan 8.150 nan 0.000 0.501 23 I N 2.467 123.068 120.570 0.052 0.000 2.534 23 I HA 0.242 4.412 4.170 0.001 0.000 0.288 23 I C -1.126 175.050 176.117 0.097 0.000 1.077 23 I CA -0.658 60.657 61.300 0.026 0.000 1.051 23 I CB 2.063 40.021 38.000 -0.069 0.000 1.234 23 I HN 0.560 nan 8.210 nan 0.000 0.425 24 L N 8.436 129.691 121.223 0.052 0.000 2.255 24 L HA 0.497 4.838 4.340 0.001 0.000 0.289 24 L C -0.661 176.233 176.870 0.041 0.000 1.046 24 L CA -0.191 54.699 54.840 0.082 0.000 0.816 24 L CB 1.157 43.246 42.059 0.050 0.000 1.197 24 L HN 0.303 nan 8.230 nan 0.000 0.427 25 V N 4.105 124.071 119.914 0.086 0.000 2.439 25 V HA 0.334 4.455 4.120 0.001 0.000 0.282 25 V C -0.423 175.597 176.094 -0.124 0.000 1.039 25 V CA -0.586 61.676 62.300 -0.064 0.000 0.913 25 V CB 1.552 33.324 31.823 -0.084 0.000 0.983 25 V HN 0.746 nan 8.190 nan 0.000 0.460 26 D N 3.915 124.203 120.400 -0.187 0.000 2.460 26 D HA 0.353 4.994 4.640 0.001 0.000 0.232 26 D C -0.789 175.474 176.300 -0.062 0.000 1.079 26 D CA -0.365 53.589 54.000 -0.077 0.000 0.864 26 D CB 0.456 41.219 40.800 -0.061 0.000 1.048 26 D HN 0.232 nan 8.370 nan 0.000 0.523 27 F N 4.748 124.792 119.950 0.156 0.000 2.445 27 F HA 0.417 4.945 4.527 0.001 0.000 0.359 27 F C 0.332 176.233 175.800 0.168 0.000 1.101 27 F CA -0.366 57.721 58.000 0.145 0.000 1.177 27 F CB 0.570 39.617 39.000 0.078 0.000 1.110 27 F HN 0.296 nan 8.300 nan 0.000 0.522 28 W N 2.324 123.646 121.300 0.037 0.000 3.042 28 W HA 0.875 5.536 4.660 0.001 0.000 0.342 28 W C -2.003 174.391 176.519 -0.208 0.000 1.240 28 W CA -1.835 55.446 57.345 -0.108 0.000 1.166 28 W CB 1.255 30.650 29.460 -0.109 0.000 1.469 28 W HN 0.700 nan 8.180 nan 0.000 0.579 29 A N 0.722 123.276 122.820 -0.444 0.000 2.594 29 A HA 0.481 4.801 4.320 0.001 0.000 0.291 29 A C 0.115 177.393 177.584 -0.511 0.000 1.105 29 A CA -0.272 51.238 52.037 -0.879 0.000 0.694 29 A CB 2.007 20.282 19.000 -1.209 0.000 1.291 29 A HN 0.711 nan 8.150 nan 0.000 0.410 30 E N 0.420 120.390 120.200 -0.383 0.000 2.268 30 E HA -0.086 4.264 4.350 0.001 0.000 0.195 30 E C 1.322 177.949 176.600 0.045 0.000 0.995 30 E CA 2.121 58.541 56.400 0.032 0.000 0.836 30 E CB -0.014 29.746 29.700 0.101 0.000 0.763 30 E HN 0.745 nan 8.360 nan 0.000 0.491 31 W N -1.218 120.122 121.300 0.066 0.000 3.047 31 W HA 0.214 4.874 4.660 0.001 0.000 0.250 31 W C 0.127 176.687 176.519 0.067 0.000 1.314 31 W CA -0.410 56.967 57.345 0.053 0.000 1.540 31 W CB -1.106 28.367 29.460 0.022 0.000 1.127 31 W HN 0.068 nan 8.180 nan 0.000 0.679 32 C N 3.980 123.157 119.300 -0.205 0.000 2.192 32 C HA 0.565 5.026 4.460 0.001 0.000 0.337 32 C C 2.184 177.178 174.990 0.008 0.000 1.103 32 C CA 0.351 59.289 59.018 -0.133 0.000 1.581 32 C CB -0.606 26.846 27.740 -0.480 0.000 2.070 32 C HN 0.478 nan 8.230 nan 0.000 0.485 33 G N 6.769 115.617 108.800 0.080 0.000 2.586 33 G HA2 -0.185 3.775 3.960 0.001 0.000 0.218 33 G HA3 -0.185 3.775 3.960 0.001 0.000 0.218 33 G C -0.589 174.331 174.900 0.033 0.000 1.216 33 G CA 1.480 46.617 45.100 0.062 0.000 0.786 33 G HN 0.617 nan 8.290 nan 0.000 0.583 34 P HA -0.057 nan 4.420 nan 0.000 0.215 34 P C 1.993 179.293 177.300 0.000 0.000 1.153 34 P CA 1.269 64.377 63.100 0.014 0.000 0.853 34 P CB -0.254 31.458 31.700 0.019 0.000 0.788 35 C N -0.087 119.215 119.300 0.005 0.000 2.391 35 C HA -0.175 4.286 4.460 0.001 0.000 0.276 35 C C 2.477 177.449 174.990 -0.029 0.000 1.217 35 C CA 1.074 60.100 59.018 0.012 0.000 1.766 35 C CB -1.519 26.262 27.740 0.067 0.000 2.046 35 C HN 0.312 nan 8.230 nan 0.000 0.475 36 K N -0.184 120.209 120.400 -0.012 0.000 2.155 36 K HA -0.015 4.306 4.320 0.001 0.000 0.203 36 K C 2.076 178.642 176.600 -0.057 0.000 1.052 36 K CA 0.974 57.232 56.287 -0.048 0.000 0.948 36 K CB -0.152 32.349 32.500 0.002 0.000 0.728 36 K HN 0.419 nan 8.250 nan 0.000 0.448 37 M N 0.471 120.052 119.600 -0.032 0.000 2.229 37 M HA -0.076 4.405 4.480 0.001 0.000 0.264 37 M C 2.171 178.444 176.300 -0.045 0.000 1.063 37 M CA 1.255 56.537 55.300 -0.029 0.000 1.114 37 M CB -0.497 32.096 32.600 -0.011 0.000 1.387 37 M HN 0.167 nan 8.290 nan 0.000 0.420 38 I N 0.121 120.658 120.570 -0.055 0.000 2.876 38 I HA -0.099 4.072 4.170 0.001 0.000 0.264 38 I C 2.243 178.302 176.117 -0.096 0.000 1.204 38 I CA 0.374 61.637 61.300 -0.063 0.000 1.485 38 I CB -0.072 37.896 38.000 -0.053 0.000 1.103 38 I HN 0.159 nan 8.210 nan 0.000 0.446 39 A N 2.368 125.104 122.820 -0.140 0.000 1.884 39 A HA -0.196 4.125 4.320 0.001 0.000 0.219 39 A C -0.214 177.291 177.584 -0.132 0.000 1.197 39 A CA 2.238 54.160 52.037 -0.192 0.000 0.637 39 A CB -2.200 16.638 19.000 -0.270 0.000 0.827 39 A HN 0.363 nan 8.150 nan 0.000 0.450 40 P HA -0.059 nan 4.420 nan 0.000 0.220 40 P C 1.284 178.555 177.300 -0.048 0.000 1.148 40 P CA 0.790 63.851 63.100 -0.066 0.000 0.803 40 P CB -0.127 31.544 31.700 -0.049 0.000 0.782 41 I N -1.016 119.526 120.570 -0.046 0.000 2.163 41 I HA -0.203 3.968 4.170 0.001 0.000 0.240 41 I C 2.291 178.391 176.117 -0.027 0.000 1.081 41 I CA 1.230 62.513 61.300 -0.028 0.000 1.353 41 I CB -0.823 37.160 38.000 -0.027 0.000 1.054 41 I HN -0.159 nan 8.210 nan 0.000 0.407 42 L N 0.392 121.584 121.223 -0.051 0.000 2.129 42 L HA -0.234 4.107 4.340 0.001 0.000 0.212 42 L C 2.631 179.477 176.870 -0.040 0.000 1.087 42 L CA 1.072 55.880 54.840 -0.054 0.000 0.757 42 L CB -0.705 41.301 42.059 -0.089 0.000 0.896 42 L HN 0.297 nan 8.230 nan 0.000 0.434 43 E N 0.429 120.601 120.200 -0.046 0.000 2.031 43 E HA -0.213 4.138 4.350 0.001 0.000 0.193 43 E C 2.064 178.662 176.600 -0.004 0.000 0.994 43 E CA 1.268 57.648 56.400 -0.033 0.000 0.800 43 E CB -0.188 29.488 29.700 -0.041 0.000 0.752 43 E HN 0.551 nan 8.360 nan 0.000 0.447 44 E N 0.367 120.570 120.200 0.004 0.000 2.058 44 E HA -0.172 4.179 4.350 0.001 0.000 0.194 44 E C 2.162 178.803 176.600 0.067 0.000 0.997 44 E CA 0.852 57.269 56.400 0.027 0.000 0.801 44 E CB -0.115 29.601 29.700 0.026 0.000 0.746 44 E HN 0.163 nan 8.360 nan 0.000 0.450 45 I N 1.236 121.853 120.570 0.078 0.000 2.163 45 I HA -0.273 3.898 4.170 0.001 0.000 0.243 45 I C 2.565 178.777 176.117 0.159 0.000 1.085 45 I CA 1.284 62.673 61.300 0.148 0.000 1.347 45 I CB -1.514 36.509 38.000 0.039 0.000 1.044 45 I HN 0.054 nan 8.210 nan 0.000 0.408 46 A N 0.703 123.565 122.820 0.069 0.000 1.927 46 A HA -0.260 4.061 4.320 0.001 0.000 0.220 46 A C 2.018 179.639 177.584 0.061 0.000 1.185 46 A CA 2.319 54.388 52.037 0.052 0.000 0.639 46 A CB -0.639 18.368 19.000 0.011 0.000 0.820 46 A HN 0.406 nan 8.150 nan 0.000 0.451 47 D N -0.782 119.648 120.400 0.050 0.000 2.103 47 D HA -0.070 4.571 4.640 0.001 0.000 0.199 47 D C 1.982 178.300 176.300 0.030 0.000 0.978 47 D CA 1.327 55.345 54.000 0.030 0.000 0.829 47 D CB -0.398 40.410 40.800 0.013 0.000 0.981 47 D HN 0.652 nan 8.370 nan 0.000 0.464 48 E N -0.637 119.597 120.200 0.057 0.000 2.152 48 E HA -0.119 4.232 4.350 0.001 0.000 0.192 48 E C 0.924 177.437 176.600 -0.146 0.000 0.983 48 E CA 0.605 56.987 56.400 -0.030 0.000 0.818 48 E CB 0.049 29.747 29.700 -0.003 0.000 0.758 48 E HN 0.393 nan 8.360 nan 0.000 0.467 49 Y N 1.260 121.555 120.300 -0.008 0.000 2.524 49 Y HA 0.070 4.620 4.550 0.001 0.000 0.266 49 Y C 0.478 176.371 175.900 -0.012 0.000 1.180 49 Y CA -0.590 57.504 58.100 -0.009 0.000 1.244 49 Y CB 0.245 38.701 38.460 -0.006 0.000 1.125 49 Y HN -0.002 nan 8.280 nan 0.000 0.524 50 Q N 0.043 119.887 119.800 0.073 0.000 2.315 50 Q HA 0.246 4.587 4.340 0.001 0.000 0.289 50 Q C 1.164 177.176 176.000 0.020 0.000 1.044 50 Q CA 0.953 56.780 55.803 0.039 0.000 0.920 50 Q CB 0.751 29.498 28.738 0.016 0.000 1.214 50 Q HN 0.529 nan 8.270 nan 0.000 0.392 51 G N 2.925 111.738 108.800 0.020 0.000 2.253 51 G HA2 -0.305 3.656 3.960 0.001 0.000 0.251 51 G HA3 -0.305 3.656 3.960 0.001 0.000 0.251 51 G C 0.818 175.730 174.900 0.020 0.000 0.998 51 G CA 0.462 45.568 45.100 0.010 0.000 0.621 51 G HN 0.619 nan 8.290 nan 0.000 0.524 52 K N -1.202 119.226 120.400 0.047 0.000 2.350 52 K HA 0.525 4.846 4.320 0.001 0.000 0.196 52 K C 0.285 176.929 176.600 0.072 0.000 1.084 52 K CA 0.501 56.829 56.287 0.068 0.000 0.967 52 K CB 0.756 33.328 32.500 0.121 0.000 0.950 52 K HN 0.365 nan 8.250 nan 0.000 0.512 53 L N 0.481 121.755 121.223 0.085 0.000 2.434 53 L HA 0.326 4.667 4.340 0.001 0.000 0.260 53 L C -1.593 175.298 176.870 0.036 0.000 0.983 53 L CA -0.217 54.656 54.840 0.054 0.000 0.820 53 L CB 2.553 44.645 42.059 0.055 0.000 1.361 53 L HN -0.135 nan 8.230 nan 0.000 0.410 54 T N 2.590 117.148 114.554 0.007 0.000 2.797 54 T HA 0.632 4.983 4.350 0.001 0.000 0.279 54 T C -0.684 174.005 174.700 -0.019 0.000 0.991 54 T CA -0.470 61.624 62.100 -0.009 0.000 0.979 54 T CB 1.596 70.445 68.868 -0.031 0.000 0.943 54 T HN 0.345 nan 8.240 nan 0.000 0.444 55 V N 2.458 122.360 119.914 -0.020 0.000 2.481 55 V HA 0.798 4.919 4.120 0.001 0.000 0.286 55 V C 0.249 176.313 176.094 -0.050 0.000 1.042 55 V CA -0.575 61.705 62.300 -0.033 0.000 0.928 55 V CB 1.072 32.876 31.823 -0.032 0.000 0.986 55 V HN 1.134 nan 8.190 nan 0.000 0.462 56 A N 4.969 127.749 122.820 -0.068 0.000 2.498 56 A HA 0.841 5.161 4.320 0.001 0.000 0.298 56 A C -0.796 176.735 177.584 -0.088 0.000 1.075 56 A CA -0.890 51.097 52.037 -0.082 0.000 0.714 56 A CB 1.713 20.638 19.000 -0.124 0.000 1.299 56 A HN 0.739 nan 8.150 nan 0.000 0.407 57 K N 0.587 120.955 120.400 -0.054 0.000 2.345 57 K HA 0.597 4.918 4.320 0.001 0.000 0.255 57 K C -1.819 174.812 176.600 0.052 0.000 0.934 57 K CA -0.592 55.706 56.287 0.018 0.000 0.801 57 K CB 2.318 34.848 32.500 0.051 0.000 1.137 57 K HN 0.475 nan 8.250 nan 0.000 0.424 58 L N 3.305 124.562 121.223 0.057 0.000 2.343 58 L HA 0.308 4.648 4.340 0.001 0.000 0.278 58 L C -0.751 176.099 176.870 -0.034 0.000 0.996 58 L CA -0.444 54.388 54.840 -0.013 0.000 0.831 58 L CB 1.242 43.243 42.059 -0.096 0.000 1.232 58 L HN 0.528 nan 8.230 nan 0.000 0.413 59 N N 4.969 123.525 118.700 -0.240 0.000 2.405 59 N HA 0.052 4.793 4.740 0.001 0.000 0.260 59 N C 1.163 176.464 175.510 -0.348 0.000 1.152 59 N CA -0.037 52.578 53.050 -0.726 0.000 0.948 59 N CB 0.771 38.807 38.487 -0.750 0.000 1.111 59 N HN 0.808 nan 8.380 nan 0.000 0.485 60 I N 0.418 120.829 120.570 -0.266 0.000 3.001 60 I HA -0.020 4.151 4.170 0.001 0.000 0.268 60 I C 0.747 176.837 176.117 -0.045 0.000 1.267 60 I CA 0.714 61.975 61.300 -0.066 0.000 1.472 60 I CB 0.086 38.101 38.000 0.024 0.000 1.089 60 I HN 0.166 nan 8.210 nan 0.000 0.468 61 D N 1.542 121.887 120.400 -0.093 0.000 2.120 61 D HA -0.126 4.515 4.640 0.001 0.000 0.202 61 D C 2.186 178.465 176.300 -0.035 0.000 0.972 61 D CA 1.402 55.395 54.000 -0.012 0.000 0.837 61 D CB -0.227 40.577 40.800 0.007 0.000 0.989 61 D HN 0.561 nan 8.370 nan 0.000 0.469 62 Q N -0.024 119.727 119.800 -0.082 0.000 2.389 62 Q HA 0.075 4.416 4.340 0.001 0.000 0.204 62 Q C -0.083 175.902 176.000 -0.025 0.000 0.944 62 Q CA 0.531 56.310 55.803 -0.040 0.000 0.908 62 Q CB 0.376 29.097 28.738 -0.029 0.000 1.002 62 Q HN 0.149 nan 8.270 nan 0.000 0.493 63 N N 0.793 119.469 118.700 -0.041 0.000 2.750 63 N HA 0.137 4.878 4.740 0.001 0.000 0.253 63 N C -2.429 173.073 175.510 -0.012 0.000 1.408 63 N CA -0.876 52.162 53.050 -0.020 0.000 0.780 63 N CB 1.433 39.906 38.487 -0.023 0.000 1.191 63 N HN 0.058 nan 8.380 nan 0.000 0.511 64 P HA 0.086 nan 4.420 nan 0.000 0.249 64 P C 1.306 178.593 177.300 -0.021 0.000 1.229 64 P CA 0.317 63.413 63.100 -0.007 0.000 0.788 64 P CB 0.342 32.041 31.700 -0.003 0.000 1.072 65 G N 0.151 108.935 108.800 -0.027 0.000 2.403 65 G HA2 -0.145 3.815 3.960 0.001 0.000 0.216 65 G HA3 -0.145 3.815 3.960 0.001 0.000 0.216 65 G C 1.383 176.238 174.900 -0.074 0.000 1.154 65 G CA 0.924 45.998 45.100 -0.044 0.000 0.784 65 G HN 0.177 nan 8.290 nan 0.000 0.538 66 T N 1.441 115.947 114.554 -0.079 0.000 2.896 66 T HA 0.190 4.541 4.350 0.001 0.000 0.263 66 T C 2.825 177.479 174.700 -0.077 0.000 1.050 66 T CA 1.065 63.082 62.100 -0.138 0.000 1.140 66 T CB -0.234 68.461 68.868 -0.289 0.000 0.877 66 T HN 0.333 nan 8.240 nan 0.000 0.457 67 A N 2.517 125.296 122.820 -0.069 0.000 1.859 67 A HA -0.081 4.240 4.320 0.001 0.000 0.217 67 A C 0.153 177.636 177.584 -0.167 0.000 1.198 67 A CA 1.572 53.485 52.037 -0.206 0.000 0.629 67 A CB -1.795 17.092 19.000 -0.188 0.000 0.830 67 A HN 0.341 nan 8.150 nan 0.000 0.446 68 P HA -0.202 nan 4.420 nan 0.000 0.217 68 P C 0.977 178.175 177.300 -0.171 0.000 1.148 68 P CA 1.779 64.806 63.100 -0.122 0.000 0.834 68 P CB -0.144 31.498 31.700 -0.097 0.000 0.783 69 K N -2.142 118.106 120.400 -0.254 0.000 2.280 69 K HA -0.117 4.204 4.320 0.001 0.000 0.202 69 K C 0.974 177.170 176.600 -0.673 0.000 1.047 69 K CA 1.200 57.211 56.287 -0.460 0.000 0.942 69 K CB -0.323 31.834 32.500 -0.570 0.000 0.739 69 K HN 0.316 nan 8.250 nan 0.000 0.457 70 Y N -0.333 119.930 120.300 -0.063 0.000 2.584 70 Y HA 0.241 4.792 4.550 0.001 0.000 0.254 70 Y C 1.107 176.957 175.900 -0.083 0.000 1.177 70 Y CA -0.216 57.861 58.100 -0.039 0.000 1.216 70 Y CB 0.803 39.273 38.460 0.017 0.000 1.172 70 Y HN 0.143 nan 8.280 nan 0.000 0.529 71 G N 1.305 110.083 108.800 -0.037 0.000 2.225 71 G HA2 -0.329 3.632 3.960 0.001 0.000 0.267 71 G HA3 -0.329 3.632 3.960 0.001 0.000 0.267 71 G C 0.030 174.894 174.900 -0.060 0.000 1.024 71 G CA 0.056 45.129 45.100 -0.045 0.000 0.784 71 G HN 0.374 nan 8.290 nan 0.000 0.507 72 I N 0.114 120.614 120.570 -0.117 0.000 2.471 72 I HA 0.257 4.428 4.170 0.001 0.000 0.286 72 I C 1.648 177.696 176.117 -0.115 0.000 1.079 72 I CA -0.505 60.696 61.300 -0.166 0.000 1.398 72 I CB 0.776 38.540 38.000 -0.394 0.000 1.403 72 I HN 0.102 nan 8.210 nan 0.000 0.530 73 R N 4.634 125.094 120.500 -0.066 0.000 2.344 73 R HA 0.362 4.703 4.340 0.001 0.000 0.209 73 R C 0.473 176.774 176.300 0.001 0.000 0.886 73 R CA -0.079 56.003 56.100 -0.030 0.000 1.040 73 R CB 0.720 31.008 30.300 -0.018 0.000 1.114 73 R HN 0.721 nan 8.270 nan 0.000 0.547 74 G N 1.791 110.592 108.800 0.002 0.000 2.690 74 G HA2 0.591 4.552 3.960 0.001 0.000 0.293 74 G HA3 0.591 4.552 3.960 0.001 0.000 0.293 74 G C -0.882 174.044 174.900 0.043 0.000 1.399 74 G CA -0.744 44.383 45.100 0.045 0.000 0.890 74 G HN 0.095 nan 8.290 nan 0.000 0.485 75 I N -1.029 119.583 120.570 0.070 0.000 2.740 75 I HA 0.734 4.905 4.170 0.001 0.000 0.303 75 I C -2.282 173.860 176.117 0.041 0.000 1.044 75 I CA -2.745 58.585 61.300 0.050 0.000 1.064 75 I CB 2.484 40.487 38.000 0.006 0.000 1.249 75 I HN 0.252 nan 8.210 nan 0.000 0.433 76 P HA 0.195 nan 4.420 nan 0.000 0.271 76 P C -0.710 176.633 177.300 0.072 0.000 1.216 76 P CA 0.147 63.282 63.100 0.060 0.000 0.776 76 P CB 0.929 32.648 31.700 0.033 0.000 0.881 77 T N 3.051 117.692 114.554 0.146 0.000 2.881 77 T HA 0.496 4.847 4.350 0.001 0.000 0.290 77 T C -0.160 174.687 174.700 0.244 0.000 1.000 77 T CA -0.480 61.713 62.100 0.155 0.000 0.978 77 T CB 0.775 69.723 68.868 0.132 0.000 0.997 77 T HN 0.198 nan 8.240 nan 0.000 0.443 78 L N 3.413 124.703 121.223 0.112 0.000 2.329 78 L HA 0.733 5.073 4.340 0.001 0.000 0.279 78 L C -1.033 175.907 176.870 0.115 0.000 1.014 78 L CA -1.139 53.758 54.840 0.095 0.000 0.814 78 L CB 1.529 43.569 42.059 -0.032 0.000 1.257 78 L HN 0.322 nan 8.230 nan 0.000 0.424 79 L N 3.928 125.272 121.223 0.202 0.000 2.404 79 L HA 0.496 4.837 4.340 0.001 0.000 0.272 79 L C -0.987 175.963 176.870 0.133 0.000 0.980 79 L CA -0.434 54.498 54.840 0.152 0.000 0.836 79 L CB 1.773 43.990 42.059 0.264 0.000 1.238 79 L HN 0.434 nan 8.230 nan 0.000 0.408 80 L N 5.375 126.651 121.223 0.089 0.000 2.281 80 L HA 0.509 4.850 4.340 0.001 0.000 0.285 80 L C -1.096 175.712 176.870 -0.104 0.000 1.074 80 L CA 0.630 55.526 54.840 0.093 0.000 0.817 80 L CB 0.121 42.257 42.059 0.128 0.000 1.168 80 L HN 0.442 nan 8.230 nan 0.000 0.434 81 F N 4.307 124.252 119.950 -0.008 0.000 2.458 81 F HA 0.564 5.092 4.527 0.002 0.000 0.330 81 F C 0.192 175.971 175.800 -0.036 0.000 1.082 81 F CA -0.600 57.382 58.000 -0.031 0.000 0.995 81 F CB 1.512 40.471 39.000 -0.069 0.000 1.170 81 F HN 0.293 nan 8.300 nan 0.000 0.478 82 K N 1.715 122.202 120.400 0.145 0.000 2.507 82 K HA 0.228 4.549 4.320 0.001 0.000 0.252 82 K C -0.756 175.894 176.600 0.083 0.000 0.943 82 K CA -0.993 55.340 56.287 0.076 0.000 0.808 82 K CB 1.370 33.884 32.500 0.024 0.000 1.142 82 K HN 0.709 nan 8.250 nan 0.000 0.426 83 N N 1.927 120.661 118.700 0.057 0.000 2.700 83 N HA -0.278 4.462 4.740 0.001 0.000 0.265 83 N C 0.464 176.018 175.510 0.074 0.000 0.975 83 N CA 1.327 54.404 53.050 0.044 0.000 0.800 83 N CB -1.603 36.901 38.487 0.028 0.000 0.908 83 N HN 0.961 nan 8.380 nan 0.000 0.551 84 G N -1.923 106.939 108.800 0.104 0.000 2.179 84 G HA2 -0.336 3.625 3.960 0.001 0.000 0.260 84 G HA3 -0.336 3.625 3.960 0.001 0.000 0.260 84 G C -0.306 174.777 174.900 0.304 0.000 0.977 84 G CA 0.594 45.783 45.100 0.149 0.000 0.641 84 G HN 0.774 nan 8.290 nan 0.000 0.533 85 E N -0.338 120.028 120.200 0.275 0.000 2.256 85 E HA 0.506 4.857 4.350 0.001 0.000 0.267 85 E C 0.581 177.192 176.600 0.018 0.000 0.892 85 E CA -0.649 55.876 56.400 0.208 0.000 0.775 85 E CB 2.648 32.415 29.700 0.111 0.000 1.207 85 E HN 0.659 nan 8.360 nan 0.000 0.420 86 V N 0.072 119.837 119.914 -0.249 0.000 2.557 86 V HA 0.164 4.285 4.120 0.001 0.000 0.301 86 V C 0.653 176.615 176.094 -0.220 0.000 1.026 86 V CA 0.626 62.603 62.300 -0.537 0.000 1.137 86 V CB 0.680 32.255 31.823 -0.414 0.000 0.917 86 V HN 0.860 nan 8.190 nan 0.000 0.484 87 A N 3.416 126.120 122.820 -0.194 0.000 2.085 87 A HA 0.846 5.167 4.320 0.001 0.000 0.208 87 A C 1.122 178.672 177.584 -0.057 0.000 1.191 87 A CA 0.648 52.631 52.037 -0.090 0.000 0.799 87 A CB 0.097 19.053 19.000 -0.073 0.000 0.877 87 A HN 1.916 nan 8.150 nan 0.000 0.473 88 A N -1.552 121.246 122.820 -0.036 0.000 2.609 88 A HA 0.619 4.940 4.320 0.001 0.000 0.291 88 A C -0.334 177.288 177.584 0.063 0.000 1.096 88 A CA -0.324 51.751 52.037 0.063 0.000 0.684 88 A CB 0.059 19.174 19.000 0.191 0.000 1.282 88 A HN 0.098 nan 8.150 nan 0.000 0.412 89 T N 2.729 117.332 114.554 0.082 0.000 2.907 89 T HA 0.398 4.749 4.350 0.001 0.000 0.298 89 T C 0.519 175.217 174.700 -0.003 0.000 1.017 89 T CA -0.442 61.675 62.100 0.028 0.000 1.118 89 T CB 0.495 69.377 68.868 0.024 0.000 0.948 89 T HN 0.728 nan 8.240 nan 0.000 0.531 90 K N 1.414 121.796 120.400 -0.029 0.000 2.179 90 K HA 0.672 4.993 4.320 0.001 0.000 0.238 90 K C -0.197 176.340 176.600 -0.105 0.000 1.033 90 K CA -0.705 55.547 56.287 -0.058 0.000 0.926 90 K CB 0.290 32.798 32.500 0.013 0.000 1.151 90 K HN 0.516 nan 8.250 nan 0.000 0.492 91 V N -5.049 114.795 119.914 -0.117 0.000 3.178 91 V HA 0.681 4.802 4.120 0.001 0.000 0.302 91 V C 0.293 176.336 176.094 -0.085 0.000 1.262 91 V CA -0.543 61.667 62.300 -0.150 0.000 1.030 91 V CB 1.223 32.866 31.823 -0.301 0.000 1.074 91 V HN 0.970 nan 8.190 nan 0.000 0.438 92 G N 0.420 109.180 108.800 -0.067 0.000 2.485 92 G HA2 0.578 4.539 3.960 0.001 0.000 0.260 92 G HA3 0.578 4.539 3.960 0.001 0.000 0.260 92 G C 0.420 175.293 174.900 -0.046 0.000 1.459 92 G CA -0.402 44.677 45.100 -0.035 0.000 1.060 92 G HN 1.957 nan 8.290 nan 0.000 0.546 93 A N -0.338 122.466 122.820 -0.028 0.000 2.473 93 A HA 0.465 4.786 4.320 0.001 0.000 0.282 93 A C 0.397 177.956 177.584 -0.040 0.000 1.163 93 A CA -0.037 51.981 52.037 -0.031 0.000 0.827 93 A CB -0.694 18.296 19.000 -0.016 0.000 1.098 93 A HN 0.429 nan 8.150 nan 0.000 0.515 94 L N 2.657 123.845 121.223 -0.058 0.000 2.399 94 L HA 0.314 4.655 4.340 0.001 0.000 0.266 94 L C 1.142 177.993 176.870 -0.031 0.000 1.114 94 L CA -0.549 54.259 54.840 -0.053 0.000 0.804 94 L CB 1.307 43.316 42.059 -0.084 0.000 1.146 94 L HN 0.827 nan 8.230 nan 0.000 0.451 95 S N 0.574 116.264 115.700 -0.017 0.000 2.608 95 S HA 0.075 4.545 4.470 0.001 0.000 0.261 95 S C 0.881 175.482 174.600 0.002 0.000 1.314 95 S CA -0.647 57.549 58.200 -0.006 0.000 0.992 95 S CB 1.195 64.396 63.200 0.002 0.000 0.935 95 S HN 0.707 nan 8.310 nan 0.000 0.564 96 K N 1.080 121.485 120.400 0.009 0.000 2.044 96 K HA -0.152 4.169 4.320 0.001 0.000 0.210 96 K C 2.143 178.765 176.600 0.038 0.000 1.049 96 K CA 1.709 58.010 56.287 0.023 0.000 0.927 96 K CB -1.257 31.259 32.500 0.027 0.000 0.713 96 K HN 0.810 nan 8.250 nan 0.000 0.443 97 G N 0.645 109.465 108.800 0.033 0.000 2.459 97 G HA2 -0.307 3.654 3.960 0.001 0.000 0.217 97 G HA3 -0.307 3.654 3.960 0.001 0.000 0.217 97 G C 1.321 176.250 174.900 0.048 0.000 1.183 97 G CA 1.014 46.139 45.100 0.041 0.000 0.776 97 G HN 0.475 nan 8.290 nan 0.000 0.552 98 Q N -0.618 119.203 119.800 0.033 0.000 2.170 98 Q HA 0.012 4.353 4.340 0.001 0.000 0.203 98 Q C 2.448 178.485 176.000 0.061 0.000 0.976 98 Q CA 0.845 56.670 55.803 0.037 0.000 0.858 98 Q CB -0.218 28.524 28.738 0.007 0.000 0.907 98 Q HN 0.410 nan 8.270 nan 0.000 0.433 99 L N 1.181 122.431 121.223 0.044 0.000 2.027 99 L HA -0.141 4.200 4.340 0.001 0.000 0.206 99 L C 1.785 178.710 176.870 0.092 0.000 1.074 99 L CA 1.816 56.693 54.840 0.062 0.000 0.745 99 L CB -0.253 41.811 42.059 0.009 0.000 0.898 99 L HN -0.026 nan 8.230 nan 0.000 0.433 100 K N -0.424 120.022 120.400 0.078 0.000 2.074 100 K HA -0.237 4.084 4.320 0.001 0.000 0.209 100 K C 2.007 178.674 176.600 0.113 0.000 1.048 100 K CA 2.046 58.406 56.287 0.121 0.000 0.926 100 K CB -0.220 32.384 32.500 0.174 0.000 0.713 100 K HN 0.455 nan 8.250 nan 0.000 0.444 101 E N 0.039 120.303 120.200 0.107 0.000 2.031 101 E HA -0.208 4.143 4.350 0.001 0.000 0.193 101 E C 1.860 178.525 176.600 0.109 0.000 0.994 101 E CA 1.409 57.866 56.400 0.096 0.000 0.800 101 E CB -0.189 29.563 29.700 0.087 0.000 0.752 101 E HN 0.283 nan 8.360 nan 0.000 0.447 102 F N 1.346 121.282 119.950 -0.023 0.000 2.102 102 F HA -0.182 4.346 4.527 0.002 0.000 0.298 102 F C 1.845 177.612 175.800 -0.056 0.000 1.105 102 F CA 1.279 59.257 58.000 -0.037 0.000 1.239 102 F CB -0.168 38.805 39.000 -0.044 0.000 0.991 102 F HN -0.080 nan 8.300 nan 0.000 0.474 103 L N 0.183 121.284 121.223 -0.204 0.000 2.017 103 L HA -0.212 4.129 4.340 0.001 0.000 0.208 103 L C 2.204 178.936 176.870 -0.230 0.000 1.073 103 L CA 1.498 56.097 54.840 -0.401 0.000 0.745 103 L CB -0.909 40.858 42.059 -0.486 0.000 0.894 103 L HN 0.088 nan 8.230 nan 0.000 0.432 104 D N 0.295 120.665 120.400 -0.050 0.000 2.149 104 D HA -0.170 4.471 4.640 0.001 0.000 0.198 104 D C 2.158 178.430 176.300 -0.046 0.000 0.990 104 D CA 1.534 55.548 54.000 0.024 0.000 0.839 104 D CB -0.040 40.803 40.800 0.073 0.000 0.948 104 D HN 0.331 nan 8.370 nan 0.000 0.460 105 A N 0.254 123.019 122.820 -0.091 0.000 2.067 105 A HA -0.062 4.259 4.320 0.001 0.000 0.217 105 A C 1.822 179.320 177.584 -0.144 0.000 1.156 105 A CA 0.856 52.840 52.037 -0.089 0.000 0.683 105 A CB -0.039 18.928 19.000 -0.055 0.000 0.808 105 A HN 0.132 nan 8.150 nan 0.000 0.455 106 N N -0.767 117.776 118.700 -0.262 0.000 2.294 106 N HA 0.175 4.916 4.740 0.001 0.000 0.186 106 N C 1.188 176.585 175.510 -0.189 0.000 1.107 106 N CA 0.229 53.119 53.050 -0.267 0.000 0.884 106 N CB 0.325 38.539 38.487 -0.455 0.000 1.030 106 N HN 0.397 nan 8.380 nan 0.000 0.482 107 L N 0.674 121.802 121.223 -0.159 0.000 2.446 107 L HA 0.212 4.553 4.340 0.001 0.000 0.219 107 L C 1.265 178.108 176.870 -0.044 0.000 1.116 107 L CA -0.075 54.715 54.840 -0.084 0.000 0.844 107 L CB -0.103 41.933 42.059 -0.038 0.000 0.970 107 L HN -0.011 nan 8.230 nan 0.000 0.457 108 A N 0.000 122.793 122.820 -0.045 0.000 2.254 108 A HA 0.000 4.321 4.320 0.001 0.000 0.244 108 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 108 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486