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 3luo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVGQDKVVT IRYTLQVEGE VLDQGELSYL HGHRNLIPGL EEALEGREEG DATA SEQUENCE EAFQAHVPAE KAYGPHDPEG VQVVPLSAFP XXXXXXPGAQ FYAQDMEGNP DATA SEQUENCE MPLTVVAVEG EEVTVDFNHP LAGKDLDFQV EVVKVREATP EELLHGHAHP DATA SEQUENCE S 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 K N 0.329 120.701 120.400 -0.046 0.000 2.281 2 K HA 0.799 5.115 4.320 -0.007 0.000 0.242 2 K C -0.945 175.594 176.600 -0.101 0.000 0.971 2 K CA -1.027 55.223 56.287 -0.062 0.000 0.834 2 K CB 2.319 34.785 32.500 -0.056 0.000 1.181 2 K HN 0.462 nan 8.250 nan 0.000 0.435 3 V N 1.502 121.332 119.914 -0.140 0.000 2.540 3 V HA 0.320 4.436 4.120 -0.007 0.000 0.297 3 V C 0.715 176.623 176.094 -0.309 0.000 1.024 3 V CA 0.907 63.048 62.300 -0.265 0.000 1.105 3 V CB -0.007 31.625 31.823 -0.319 0.000 0.938 3 V HN 0.987 nan 8.190 nan 0.000 0.482 4 G N 3.261 111.881 108.800 -0.301 0.000 2.619 4 G HA2 0.497 4.453 3.960 -0.007 0.000 0.305 4 G HA3 0.497 4.453 3.960 -0.007 0.000 0.305 4 G C -1.061 173.886 174.900 0.078 0.000 1.330 4 G CA -0.871 44.153 45.100 -0.127 0.000 0.789 4 G HN 0.553 nan 8.290 nan 0.000 0.487 5 Q N 0.405 120.309 119.800 0.173 0.000 2.304 5 Q HA 0.265 4.601 4.340 -0.007 0.000 0.315 5 Q C 0.133 176.209 176.000 0.127 0.000 1.075 5 Q CA 1.804 57.722 55.803 0.192 0.000 0.988 5 Q CB 0.075 28.885 28.738 0.119 0.000 1.146 5 Q HN 0.544 nan 8.270 nan 0.000 0.383 6 D N 1.347 121.837 120.400 0.150 0.000 3.090 6 D HA -0.160 4.476 4.640 -0.007 0.000 0.215 6 D C -0.932 175.352 176.300 -0.027 0.000 1.140 6 D CA 0.938 54.974 54.000 0.058 0.000 0.937 6 D CB -0.482 40.364 40.800 0.076 0.000 1.108 6 D HN 0.487 nan 8.370 nan 0.000 0.420 7 K N 0.203 120.580 120.400 -0.038 0.000 2.110 7 K HA 0.576 4.892 4.320 -0.007 0.000 0.263 7 K C 0.239 176.733 176.600 -0.176 0.000 0.975 7 K CA -0.733 55.494 56.287 -0.100 0.000 0.895 7 K CB 2.028 34.458 32.500 -0.116 0.000 1.060 7 K HN -0.128 nan 8.250 nan 0.000 0.448 8 V N 2.998 122.802 119.914 -0.182 0.000 2.364 8 V HA 0.185 4.301 4.120 -0.007 0.000 0.272 8 V C -0.078 175.868 176.094 -0.247 0.000 1.036 8 V CA -0.795 61.362 62.300 -0.238 0.000 0.880 8 V CB 1.349 33.076 31.823 -0.159 0.000 0.991 8 V HN 0.368 nan 8.190 nan 0.000 0.460 9 V N 4.182 123.845 119.914 -0.418 0.000 2.435 9 V HA 0.458 4.574 4.120 -0.007 0.000 0.290 9 V C 0.307 176.341 176.094 -0.100 0.000 1.030 9 V CA -0.378 61.753 62.300 -0.281 0.000 0.881 9 V CB 2.022 33.626 31.823 -0.365 0.000 0.983 9 V HN 0.873 nan 8.190 nan 0.000 0.445 10 T N 6.580 121.139 114.554 0.008 0.000 2.772 10 T HA 0.634 4.980 4.350 -0.007 0.000 0.288 10 T C -0.207 174.567 174.700 0.124 0.000 0.994 10 T CA -0.123 62.025 62.100 0.079 0.000 0.951 10 T CB 0.523 69.422 68.868 0.050 0.000 0.933 10 T HN 0.643 nan 8.240 nan 0.000 0.447 11 I N 0.510 121.191 120.570 0.185 0.000 2.693 11 I HA 0.761 4.926 4.170 -0.007 0.000 0.303 11 I C -0.432 175.806 176.117 0.201 0.000 1.025 11 I CA -1.424 59.987 61.300 0.186 0.000 1.086 11 I CB 2.166 40.287 38.000 0.202 0.000 1.268 11 I HN 0.374 nan 8.210 nan 0.000 0.440 12 R N 4.376 124.965 120.500 0.147 0.000 2.343 12 R HA 0.529 4.865 4.340 -0.007 0.000 0.320 12 R C -1.812 174.558 176.300 0.116 0.000 0.956 12 R CA -0.494 55.663 56.100 0.094 0.000 0.836 12 R CB 1.277 31.594 30.300 0.027 0.000 1.151 12 R HN 0.771 nan 8.270 nan 0.000 0.450 13 Y N -0.437 119.884 120.300 0.035 0.000 2.576 13 Y HA 0.639 5.184 4.550 -0.008 0.000 0.346 13 Y C -1.170 174.775 175.900 0.076 0.000 1.018 13 Y CA -1.057 57.079 58.100 0.060 0.000 1.050 13 Y CB 1.813 40.347 38.460 0.124 0.000 1.280 13 Y HN 0.264 nan 8.280 nan 0.000 0.474 14 T N 3.879 118.534 114.554 0.168 0.000 2.856 14 T HA 0.536 4.882 4.350 -0.007 0.000 0.283 14 T C -1.635 173.193 174.700 0.215 0.000 1.008 14 T CA -0.526 61.628 62.100 0.090 0.000 0.997 14 T CB 1.404 70.277 68.868 0.007 0.000 0.992 14 T HN 0.728 nan 8.240 nan 0.000 0.454 15 L N 3.450 124.742 121.223 0.115 0.000 2.333 15 L HA 0.575 4.911 4.340 -0.007 0.000 0.280 15 L C -0.792 175.985 176.870 -0.155 0.000 1.004 15 L CA -0.135 54.597 54.840 -0.180 0.000 0.820 15 L CB 1.391 43.372 42.059 -0.131 0.000 1.247 15 L HN 0.609 nan 8.230 nan 0.000 0.416 16 Q N 3.742 123.414 119.800 -0.213 0.000 2.353 16 Q HA 0.730 5.066 4.340 -0.007 0.000 0.268 16 Q C -1.507 174.424 176.000 -0.115 0.000 1.045 16 Q CA -0.933 54.801 55.803 -0.115 0.000 0.811 16 Q CB 3.075 31.774 28.738 -0.065 0.000 1.305 16 Q HN 0.543 nan 8.270 nan 0.000 0.447 17 V N 2.019 121.893 119.914 -0.066 0.000 2.604 17 V HA 0.160 4.276 4.120 -0.007 0.000 0.305 17 V C 0.012 176.096 176.094 -0.015 0.000 1.043 17 V CA -0.581 61.696 62.300 -0.039 0.000 0.888 17 V CB 1.613 33.418 31.823 -0.031 0.000 0.995 17 V HN 0.944 nan 8.190 nan 0.000 0.429 18 E N 3.107 123.309 120.200 0.002 0.000 2.494 18 E HA -0.323 4.023 4.350 -0.007 0.000 0.249 18 E C 1.195 177.794 176.600 -0.002 0.000 1.184 18 E CA 0.711 57.113 56.400 0.005 0.000 0.727 18 E CB -1.320 28.380 29.700 0.000 0.000 1.281 18 E HN 1.517 nan 8.360 nan 0.000 0.405 19 G N -0.549 108.249 108.800 -0.003 0.000 2.194 19 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.236 19 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.236 19 G C -0.033 174.860 174.900 -0.012 0.000 0.987 19 G CA 0.361 45.458 45.100 -0.006 0.000 0.635 19 G HN 0.231 nan 8.290 nan 0.000 0.520 20 E N -0.187 120.003 120.200 -0.016 0.000 2.195 20 E HA 0.585 4.931 4.350 -0.007 0.000 0.271 20 E C 0.293 176.877 176.600 -0.026 0.000 0.923 20 E CA -0.352 56.037 56.400 -0.018 0.000 0.790 20 E CB 2.183 31.874 29.700 -0.016 0.000 1.155 20 E HN 0.847 nan 8.360 nan 0.000 0.402 21 V N 4.935 124.835 119.914 -0.024 0.000 2.530 21 V HA 0.207 4.323 4.120 -0.007 0.000 0.282 21 V C 0.070 176.151 176.094 -0.021 0.000 1.048 21 V CA 0.229 62.513 62.300 -0.028 0.000 0.997 21 V CB 0.249 32.056 31.823 -0.025 0.000 0.987 21 V HN 0.797 nan 8.190 nan 0.000 0.477 22 L N 3.627 124.839 121.223 -0.019 0.000 2.575 22 L HA 0.552 4.888 4.340 -0.007 0.000 0.228 22 L C 0.283 177.165 176.870 0.019 0.000 1.075 22 L CA 0.343 55.180 54.840 -0.005 0.000 0.867 22 L CB 0.309 42.362 42.059 -0.011 0.000 1.097 22 L HN 0.810 nan 8.230 nan 0.000 0.485 23 D N -0.557 119.864 120.400 0.036 0.000 2.683 23 D HA 0.334 4.970 4.640 -0.007 0.000 0.246 23 D C -1.654 174.672 176.300 0.043 0.000 1.238 23 D CA -0.339 53.705 54.000 0.073 0.000 0.759 23 D CB 1.299 42.198 40.800 0.166 0.000 1.349 23 D HN 0.074 nan 8.370 nan 0.000 0.426 24 Q N 0.869 120.619 119.800 -0.084 0.000 2.687 24 Q HA 0.687 5.023 4.340 -0.007 0.000 0.295 24 Q C -0.609 175.081 176.000 -0.517 0.000 0.920 24 Q CA -0.809 54.749 55.803 -0.409 0.000 0.766 24 Q CB 1.825 30.421 28.738 -0.236 0.000 1.467 24 Q HN 0.883 nan 8.270 nan 0.000 0.415 25 G N 0.315 108.670 108.800 -0.742 0.000 2.332 25 G HA2 0.168 4.124 3.960 -0.007 0.000 0.265 25 G HA3 0.168 4.124 3.960 -0.007 0.000 0.265 25 G C -1.837 172.883 174.900 -0.300 0.000 1.329 25 G CA -0.680 44.187 45.100 -0.388 0.000 0.949 25 G HN 0.568 nan 8.290 nan 0.000 0.476 26 E N -0.352 119.832 120.200 -0.026 0.000 2.256 26 E HA 0.572 4.918 4.350 -0.007 0.000 0.268 26 E C -1.042 175.674 176.600 0.193 0.000 0.877 26 E CA -0.703 55.756 56.400 0.100 0.000 0.757 26 E CB 2.312 32.045 29.700 0.054 0.000 1.183 26 E HN 0.736 nan 8.360 nan 0.000 0.418 27 L N -0.812 120.567 121.223 0.261 0.000 2.359 27 L HA 0.750 5.086 4.340 -0.007 0.000 0.256 27 L C -0.690 176.299 176.870 0.198 0.000 1.026 27 L CA -0.666 54.304 54.840 0.216 0.000 0.828 27 L CB 2.045 44.240 42.059 0.227 0.000 1.406 27 L HN 0.187 nan 8.230 nan 0.000 0.413 28 S N 0.260 116.061 115.700 0.168 0.000 2.532 28 S HA 0.812 5.278 4.470 -0.007 0.000 0.299 28 S C -1.402 173.303 174.600 0.175 0.000 1.105 28 S CA -0.457 57.824 58.200 0.135 0.000 1.018 28 S CB 1.091 64.326 63.200 0.059 0.000 1.021 28 S HN 0.809 nan 8.310 nan 0.000 0.483 29 Y N 0.785 121.096 120.300 0.019 0.000 2.581 29 Y HA 0.819 5.365 4.550 -0.006 0.000 0.345 29 Y C -1.331 174.567 175.900 -0.003 0.000 1.036 29 Y CA -1.674 56.430 58.100 0.007 0.000 1.042 29 Y CB 0.698 39.158 38.460 0.002 0.000 1.289 29 Y HN 0.440 nan 8.280 nan 0.000 0.471 30 L N 3.321 124.496 121.223 -0.081 0.000 2.260 30 L HA 0.388 4.724 4.340 -0.007 0.000 0.289 30 L C -0.654 176.184 176.870 -0.053 0.000 1.057 30 L CA -0.164 54.547 54.840 -0.215 0.000 0.811 30 L CB -0.024 41.863 42.059 -0.287 0.000 1.184 30 L HN 0.873 nan 8.230 nan 0.000 0.429 31 H N 4.448 123.384 119.070 -0.223 0.000 2.610 31 H HA 0.513 5.069 4.556 -0.000 0.000 0.336 31 H C 1.010 176.443 175.328 0.175 0.000 1.087 31 H CA 0.866 56.961 56.048 0.078 0.000 1.405 31 H CB 0.903 30.649 29.762 -0.027 0.000 1.460 31 H HN 0.904 nan 8.280 nan 0.000 0.538 32 G N 3.590 112.351 108.800 -0.065 0.000 2.130 32 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.216 32 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.216 32 G C -0.056 174.953 174.900 0.182 0.000 0.999 32 G CA 0.353 45.495 45.100 0.071 0.000 0.686 32 G HN 0.776 nan 8.290 nan 0.000 0.515 33 H N -0.633 118.412 119.070 -0.041 0.000 2.885 33 H HA 0.376 4.928 4.556 -0.008 0.000 0.254 33 H C 1.290 176.608 175.328 -0.016 0.000 1.185 33 H CA 0.006 56.047 56.048 -0.012 0.000 1.029 33 H CB 0.448 30.220 29.762 0.017 0.000 1.743 33 H HN 0.465 nan 8.280 nan 0.000 0.632 34 R N -0.097 120.425 120.500 0.038 0.000 3.531 34 R HA -0.222 4.114 4.340 -0.007 0.000 0.280 34 R C -0.068 176.234 176.300 0.004 0.000 1.130 34 R CA 0.920 57.012 56.100 -0.014 0.000 0.757 34 R CB -2.393 27.893 30.300 -0.023 0.000 1.218 34 R HN 0.555 nan 8.270 nan 0.000 0.454 35 N N -0.135 118.586 118.700 0.035 0.000 2.415 35 N HA 0.106 4.842 4.740 -0.007 0.000 0.176 35 N C 0.477 175.947 175.510 -0.067 0.000 1.042 35 N CA 0.330 53.402 53.050 0.037 0.000 0.902 35 N CB 0.308 38.874 38.487 0.133 0.000 0.986 35 N HN 0.134 nan 8.380 nan 0.000 0.447 36 L N 1.676 122.795 121.223 -0.173 0.000 2.332 36 L HA 0.480 4.816 4.340 -0.007 0.000 0.269 36 L C 0.210 176.922 176.870 -0.263 0.000 1.016 36 L CA -1.191 53.468 54.840 -0.302 0.000 0.809 36 L CB 1.746 43.475 42.059 -0.551 0.000 1.280 36 L HN 0.070 nan 8.230 nan 0.000 0.447 37 I N -1.231 119.156 120.570 -0.304 0.000 2.775 37 I HA 0.039 4.205 4.170 -0.007 0.000 0.290 37 I C -1.771 174.189 176.117 -0.261 0.000 1.203 37 I CA -1.244 59.858 61.300 -0.331 0.000 1.433 37 I CB -0.076 37.663 38.000 -0.436 0.000 1.354 37 I HN 0.420 nan 8.210 nan 0.000 0.579 38 P HA -0.166 nan 4.420 nan 0.000 0.216 38 P C 1.653 178.873 177.300 -0.132 0.000 1.157 38 P CA 2.115 65.122 63.100 -0.154 0.000 0.880 38 P CB -0.044 31.581 31.700 -0.125 0.000 0.791 39 G N -0.533 108.191 108.800 -0.125 0.000 2.422 39 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.218 39 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.218 39 G C 1.470 176.315 174.900 -0.091 0.000 1.146 39 G CA 0.570 45.620 45.100 -0.082 0.000 0.769 39 G HN 0.217 nan 8.290 nan 0.000 0.547 40 L N 0.629 121.742 121.223 -0.183 0.000 2.044 40 L HA 0.119 4.455 4.340 -0.007 0.000 0.205 40 L C 2.602 179.378 176.870 -0.156 0.000 1.075 40 L CA 2.431 57.111 54.840 -0.268 0.000 0.747 40 L CB -0.694 41.019 42.059 -0.575 0.000 0.903 40 L HN 0.407 nan 8.230 nan 0.000 0.435 41 E N -0.602 119.494 120.200 -0.173 0.000 2.118 41 E HA -0.300 4.046 4.350 -0.007 0.000 0.195 41 E C 2.129 178.774 176.600 0.075 0.000 0.992 41 E CA 1.498 57.859 56.400 -0.066 0.000 0.804 41 E CB -0.155 29.424 29.700 -0.200 0.000 0.741 41 E HN 0.649 nan 8.360 nan 0.000 0.458 42 E N -0.254 119.946 120.200 -0.001 0.000 2.051 42 E HA -0.215 4.131 4.350 -0.007 0.000 0.192 42 E C 1.924 178.531 176.600 0.012 0.000 0.991 42 E CA 1.079 57.489 56.400 0.017 0.000 0.799 42 E CB -0.209 29.485 29.700 -0.011 0.000 0.748 42 E HN 0.345 nan 8.360 nan 0.000 0.449 43 A N 0.615 123.438 122.820 0.005 0.000 2.019 43 A HA -0.114 4.202 4.320 -0.007 0.000 0.219 43 A C 2.096 179.599 177.584 -0.135 0.000 1.164 43 A CA 0.935 52.958 52.037 -0.025 0.000 0.644 43 A CB -0.402 18.673 19.000 0.125 0.000 0.805 43 A HN 0.320 nan 8.150 nan 0.000 0.449 44 L N -0.829 120.410 121.223 0.028 0.000 2.270 44 L HA 0.031 4.367 4.340 -0.007 0.000 0.210 44 L C 0.972 177.814 176.870 -0.046 0.000 1.104 44 L CA 0.003 54.873 54.840 0.050 0.000 0.804 44 L CB -0.219 41.986 42.059 0.243 0.000 0.937 44 L HN 0.336 nan 8.230 nan 0.000 0.450 45 E N 0.493 120.706 120.200 0.022 0.000 2.652 45 E HA 0.078 4.424 4.350 -0.007 0.000 0.255 45 E C 1.142 177.688 176.600 -0.092 0.000 0.952 45 E CA 1.095 57.485 56.400 -0.016 0.000 0.947 45 E CB 0.156 29.900 29.700 0.074 0.000 0.912 45 E HN 0.327 nan 8.360 nan 0.000 0.489 46 G N 3.907 112.639 108.800 -0.113 0.000 2.253 46 G HA2 -0.358 3.598 3.960 -0.007 0.000 0.251 46 G HA3 -0.358 3.598 3.960 -0.007 0.000 0.251 46 G C 0.352 175.190 174.900 -0.104 0.000 0.998 46 G CA 0.277 45.319 45.100 -0.096 0.000 0.621 46 G HN 0.569 nan 8.290 nan 0.000 0.524 47 R N 1.733 122.155 120.500 -0.130 0.000 2.585 47 R HA 0.408 4.744 4.340 -0.007 0.000 0.275 47 R C 0.633 176.901 176.300 -0.054 0.000 1.018 47 R CA 0.139 56.174 56.100 -0.108 0.000 1.072 47 R CB 0.323 30.558 30.300 -0.109 0.000 0.953 47 R HN 0.344 nan 8.270 nan 0.000 0.419 48 E N 1.953 122.136 120.200 -0.028 0.000 2.343 48 E HA -0.018 4.328 4.350 -0.007 0.000 0.269 48 E C -0.397 176.212 176.600 0.015 0.000 1.047 48 E CA -0.319 56.074 56.400 -0.011 0.000 0.874 48 E CB 0.868 30.564 29.700 -0.006 0.000 1.033 48 E HN 0.493 nan 8.360 nan 0.000 0.409 49 E N 0.265 120.470 120.200 0.008 0.000 2.529 49 E HA 0.030 4.376 4.350 -0.007 0.000 0.259 49 E C 0.654 177.274 176.600 0.033 0.000 0.966 49 E CA 1.020 57.433 56.400 0.022 0.000 0.937 49 E CB 0.016 29.721 29.700 0.008 0.000 0.923 49 E HN 0.713 nan 8.360 nan 0.000 0.468 50 G N 3.577 112.407 108.800 0.050 0.000 2.195 50 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.224 50 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.224 50 G C -0.048 174.897 174.900 0.074 0.000 0.990 50 G CA 0.104 45.235 45.100 0.052 0.000 0.639 50 G HN 0.601 nan 8.290 nan 0.000 0.514 51 E N 0.744 121.006 120.200 0.103 0.000 2.354 51 E HA 0.554 4.900 4.350 -0.007 0.000 0.269 51 E C 0.349 177.083 176.600 0.223 0.000 1.036 51 E CA 0.364 56.856 56.400 0.153 0.000 0.876 51 E CB 1.297 31.090 29.700 0.155 0.000 1.009 51 E HN 0.666 nan 8.360 nan 0.000 0.416 52 A N 3.205 126.154 122.820 0.215 0.000 2.350 52 A HA 0.739 5.054 4.320 -0.007 0.000 0.324 52 A C -1.025 176.737 177.584 0.295 0.000 1.118 52 A CA -0.609 51.531 52.037 0.171 0.000 0.783 52 A CB 0.402 19.451 19.000 0.081 0.000 1.236 52 A HN 0.543 nan 8.150 nan 0.000 0.457 53 F N -1.041 118.945 119.950 0.060 0.000 2.719 53 F HA 0.601 5.125 4.527 -0.005 0.000 0.309 53 F C -0.912 174.940 175.800 0.086 0.000 1.138 53 F CA -0.872 57.165 58.000 0.063 0.000 0.943 53 F CB 0.897 39.929 39.000 0.053 0.000 1.304 53 F HN 0.546 nan 8.300 nan 0.000 0.445 54 Q N 1.304 121.223 119.800 0.199 0.000 2.227 54 Q HA 0.818 5.154 4.340 -0.007 0.000 0.245 54 Q C -1.071 175.128 176.000 0.332 0.000 0.926 54 Q CA -1.093 54.804 55.803 0.156 0.000 0.895 54 Q CB 2.049 30.869 28.738 0.137 0.000 1.230 54 Q HN 0.951 nan 8.270 nan 0.000 0.450 55 A N 1.673 124.671 122.820 0.297 0.000 2.429 55 A HA 0.328 4.644 4.320 -0.007 0.000 0.289 55 A C -1.847 175.930 177.584 0.322 0.000 1.043 55 A CA -0.604 51.638 52.037 0.342 0.000 0.722 55 A CB 0.790 20.027 19.000 0.396 0.000 1.243 55 A HN 0.828 nan 8.150 nan 0.000 0.415 56 H N 1.581 120.758 119.070 0.178 0.000 2.562 56 H HA 0.548 5.100 4.556 -0.007 0.000 0.314 56 H C -0.727 174.690 175.328 0.149 0.000 1.079 56 H CA 0.023 56.157 56.048 0.143 0.000 1.349 56 H CB 1.370 31.186 29.762 0.090 0.000 1.432 56 H HN 0.793 nan 8.280 nan 0.000 0.479 57 V N 8.025 127.765 119.914 -0.291 0.000 2.380 57 V HA 0.463 4.579 4.120 -0.007 0.000 0.286 57 V C -2.841 173.051 176.094 -0.338 0.000 1.015 57 V CA -2.313 59.873 62.300 -0.191 0.000 0.834 57 V CB 1.290 33.130 31.823 0.028 0.000 1.009 57 V HN 0.759 nan 8.190 nan 0.000 0.428 58 P HA 0.263 nan 4.420 nan 0.000 0.272 58 P C 0.840 178.107 177.300 -0.055 0.000 1.230 58 P CA 0.338 63.349 63.100 -0.148 0.000 0.788 58 P CB 0.988 32.696 31.700 0.014 0.000 0.949 59 A N 1.813 124.632 122.820 -0.001 0.000 1.986 59 A HA -0.256 4.060 4.320 -0.007 0.000 0.220 59 A C 1.660 179.249 177.584 0.009 0.000 1.171 59 A CA 1.898 53.952 52.037 0.029 0.000 0.640 59 A CB -1.267 17.770 19.000 0.062 0.000 0.811 59 A HN 0.608 nan 8.150 nan 0.000 0.451 60 E N -0.209 119.994 120.200 0.005 0.000 2.409 60 E HA -0.072 4.274 4.350 -0.007 0.000 0.198 60 E C 1.225 177.806 176.600 -0.032 0.000 1.024 60 E CA 1.166 57.564 56.400 -0.004 0.000 0.861 60 E CB -0.034 29.671 29.700 0.008 0.000 0.788 60 E HN 0.684 nan 8.360 nan 0.000 0.521 61 K N -0.934 119.436 120.400 -0.050 0.000 2.469 61 K HA 0.429 4.745 4.320 -0.007 0.000 0.204 61 K C 0.514 177.034 176.600 -0.133 0.000 1.047 61 K CA 0.222 56.462 56.287 -0.079 0.000 1.072 61 K CB 1.423 33.888 32.500 -0.058 0.000 0.863 61 K HN 0.063 nan 8.250 nan 0.000 0.530 62 A N 0.188 122.919 122.820 -0.147 0.000 2.523 62 A HA 0.259 4.575 4.320 -0.007 0.000 0.212 62 A C 0.349 177.644 177.584 -0.481 0.000 2.213 62 A CA -0.088 51.781 52.037 -0.281 0.000 1.683 62 A CB -0.316 18.638 19.000 -0.076 0.000 1.169 62 A HN 0.193 nan 8.150 nan 0.000 0.397 63 Y N 0.926 121.160 120.300 -0.110 0.000 2.571 63 Y HA 0.448 4.995 4.550 -0.006 0.000 0.275 63 Y C 1.330 177.171 175.900 -0.099 0.000 1.179 63 Y CA 0.261 58.248 58.100 -0.188 0.000 1.242 63 Y CB 0.024 38.246 38.460 -0.395 0.000 1.126 63 Y HN 0.898 nan 8.280 nan 0.000 0.524 64 G N 1.486 110.299 108.800 0.021 0.000 2.829 64 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.628 64 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.628 64 G C -2.768 172.173 174.900 0.068 0.000 1.412 64 G CA -1.171 43.947 45.100 0.030 0.000 0.864 64 G HN 0.050 nan 8.290 nan 0.000 0.544 65 P HA 0.120 nan 4.420 nan 0.000 0.272 65 P C -0.403 176.966 177.300 0.115 0.000 1.230 65 P CA -0.176 62.977 63.100 0.088 0.000 0.788 65 P CB 0.528 32.267 31.700 0.065 0.000 0.949 66 H N 2.019 121.121 119.070 0.054 0.000 2.864 66 H HA 0.082 4.633 4.556 -0.007 0.000 0.281 66 H C -0.424 174.936 175.328 0.053 0.000 1.093 66 H CA -0.015 56.068 56.048 0.058 0.000 1.453 66 H CB -0.060 29.731 29.762 0.048 0.000 1.462 66 H HN 0.284 nan 8.280 nan 0.000 0.480 67 D N 7.773 128.064 120.400 -0.182 0.000 2.342 67 D HA 0.022 4.658 4.640 -0.007 0.000 0.260 67 D C -1.448 174.817 176.300 -0.058 0.000 1.278 67 D CA -1.920 52.036 54.000 -0.074 0.000 0.910 67 D CB 1.348 42.114 40.800 -0.057 0.000 1.079 67 D HN 0.399 nan 8.370 nan 0.000 0.496 68 P HA -0.142 nan 4.420 nan 0.000 0.228 68 P C 0.967 178.315 177.300 0.081 0.000 1.151 68 P CA 0.671 63.847 63.100 0.127 0.000 0.770 68 P CB 0.383 32.148 31.700 0.107 0.000 0.786 69 E N 0.389 120.624 120.200 0.058 0.000 2.285 69 E HA -0.034 4.312 4.350 -0.007 0.000 0.194 69 E C 2.039 178.715 176.600 0.126 0.000 0.997 69 E CA 0.694 57.138 56.400 0.072 0.000 0.845 69 E CB -0.620 29.111 29.700 0.051 0.000 0.782 69 E HN 0.166 nan 8.360 nan 0.000 0.491 70 G N 0.479 109.343 108.800 0.106 0.000 2.650 70 G HA2 -0.008 3.948 3.960 -0.007 0.000 0.214 70 G HA3 -0.008 3.948 3.960 -0.007 0.000 0.214 70 G C 0.485 175.433 174.900 0.080 0.000 1.136 70 G CA -0.047 45.197 45.100 0.240 0.000 0.789 70 G HN 0.062 nan 8.290 nan 0.000 0.536 71 V N 1.011 120.945 119.914 0.033 0.000 2.406 71 V HA 0.408 4.524 4.120 -0.007 0.000 0.272 71 V C -0.221 175.863 176.094 -0.017 0.000 1.043 71 V CA -0.255 62.028 62.300 -0.029 0.000 0.915 71 V CB 0.985 32.849 31.823 0.069 0.000 0.988 71 V HN 0.331 nan 8.190 nan 0.000 0.466 72 Q N 2.898 122.640 119.800 -0.097 0.000 2.456 72 Q HA 0.619 4.955 4.340 -0.007 0.000 0.284 72 Q C -1.557 174.425 176.000 -0.030 0.000 1.061 72 Q CA -0.896 54.899 55.803 -0.013 0.000 0.799 72 Q CB 3.089 31.882 28.738 0.091 0.000 1.445 72 Q HN 0.479 nan 8.270 nan 0.000 0.411 73 V N 2.134 122.052 119.914 0.007 0.000 2.350 73 V HA 0.362 4.478 4.120 -0.007 0.000 0.276 73 V C -0.196 175.915 176.094 0.028 0.000 1.028 73 V CA -0.512 61.796 62.300 0.014 0.000 0.860 73 V CB 1.058 32.890 31.823 0.014 0.000 0.990 73 V HN 0.555 nan 8.190 nan 0.000 0.453 74 V N 4.194 124.138 119.914 0.050 0.000 2.667 74 V HA 0.701 4.817 4.120 -0.007 0.000 0.308 74 V C -2.660 173.496 176.094 0.105 0.000 1.048 74 V CA -3.056 59.275 62.300 0.051 0.000 0.928 74 V CB 1.590 33.404 31.823 -0.015 0.000 1.004 74 V HN 0.615 nan 8.190 nan 0.000 0.444 75 P HA 0.158 nan 4.420 nan 0.000 0.268 75 P C 0.582 177.988 177.300 0.177 0.000 1.205 75 P CA -0.250 62.898 63.100 0.080 0.000 0.771 75 P CB 0.727 32.448 31.700 0.036 0.000 0.858 76 L N 3.300 124.604 121.223 0.135 0.000 2.191 76 L HA -0.148 4.188 4.340 -0.007 0.000 0.212 76 L C 2.131 179.106 176.870 0.175 0.000 1.103 76 L CA 1.991 56.917 54.840 0.143 0.000 0.769 76 L CB -1.149 40.928 42.059 0.031 0.000 0.908 76 L HN 0.342 nan 8.230 nan 0.000 0.438 77 S N -1.016 114.748 115.700 0.106 0.000 2.447 77 S HA -0.045 4.421 4.470 -0.007 0.000 0.233 77 S C 2.028 176.661 174.600 0.056 0.000 1.006 77 S CA 0.825 59.068 58.200 0.071 0.000 0.957 77 S CB -0.265 62.958 63.200 0.038 0.000 0.773 77 S HN 0.587 nan 8.310 nan 0.000 0.507 78 A N 0.089 122.932 122.820 0.038 0.000 2.067 78 A HA 0.326 4.642 4.320 -0.007 0.000 0.217 78 A C 0.464 177.928 177.584 -0.200 0.000 1.156 78 A CA 0.046 52.019 52.037 -0.107 0.000 0.683 78 A CB -0.415 18.458 19.000 -0.211 0.000 0.808 78 A HN 0.520 nan 8.150 nan 0.000 0.455 79 F N 1.587 121.471 119.950 -0.109 0.000 2.399 79 F HA 0.360 4.883 4.527 -0.007 0.000 0.342 79 F C -0.956 174.836 175.800 -0.013 0.000 1.106 79 F CA -2.074 55.844 58.000 -0.137 0.000 1.196 79 F CB 0.247 39.119 39.000 -0.213 0.000 1.163 79 F HN 0.132 nan 8.300 nan 0.000 0.547 88 G N -0.038 108.747 108.800 -0.024 0.000 2.196 88 G HA2 -0.026 3.930 3.960 -0.007 0.000 0.268 88 G HA3 -0.026 3.930 3.960 -0.007 0.000 0.268 88 G C 0.500 175.378 174.900 -0.036 0.000 0.975 88 G CA 0.669 45.752 45.100 -0.030 0.000 0.648 88 G HN 1.032 nan 8.290 nan 0.000 0.538 89 A N 0.186 122.996 122.820 -0.017 0.000 2.484 89 A HA 0.560 4.876 4.320 -0.007 0.000 0.268 89 A C 0.522 178.097 177.584 -0.016 0.000 1.114 89 A CA 0.497 52.522 52.037 -0.020 0.000 0.780 89 A CB 0.113 19.172 19.000 0.098 0.000 1.061 89 A HN 0.595 nan 8.150 nan 0.000 0.505 90 Q N 1.724 121.418 119.800 -0.175 0.000 2.368 90 Q HA 0.517 4.853 4.340 -0.007 0.000 0.256 90 Q C -1.548 174.159 176.000 -0.488 0.000 0.980 90 Q CA 0.158 55.794 55.803 -0.278 0.000 0.887 90 Q CB 1.366 29.916 28.738 -0.314 0.000 1.221 90 Q HN 0.654 nan 8.270 nan 0.000 0.458 91 F N 1.642 121.406 119.950 -0.311 0.000 2.411 91 F HA 0.288 4.811 4.527 -0.007 0.000 0.352 91 F C -0.437 175.166 175.800 -0.328 0.000 1.123 91 F CA -0.749 57.129 58.000 -0.202 0.000 1.044 91 F CB 0.916 39.938 39.000 0.036 0.000 1.135 91 F HN 0.506 nan 8.300 nan 0.000 0.461 92 Y N 2.827 123.233 120.300 0.176 0.000 2.832 92 Y HA 0.495 5.041 4.550 -0.007 0.000 0.372 92 Y C 0.684 176.662 175.900 0.131 0.000 1.238 92 Y CA -0.806 57.366 58.100 0.120 0.000 1.713 92 Y CB -0.404 38.090 38.460 0.056 0.000 1.809 92 Y HN 0.576 nan 8.280 nan 0.000 0.472 93 A N 1.532 124.486 122.820 0.223 0.000 2.371 93 A HA 0.242 4.558 4.320 -0.007 0.000 0.257 93 A C 0.243 177.889 177.584 0.102 0.000 1.089 93 A CA -0.848 51.279 52.037 0.149 0.000 0.794 93 A CB 0.304 19.350 19.000 0.076 0.000 1.029 93 A HN 0.644 nan 8.150 nan 0.000 0.488 94 Q N 1.790 121.631 119.800 0.067 0.000 2.300 94 Q HA 0.086 4.422 4.340 -0.007 0.000 0.280 94 Q C -0.516 175.493 176.000 0.015 0.000 1.033 94 Q CA -0.092 55.737 55.803 0.043 0.000 0.903 94 Q CB 0.260 29.015 28.738 0.028 0.000 1.195 94 Q HN 0.690 nan 8.270 nan 0.000 0.386 95 D N 2.186 122.592 120.400 0.010 0.000 2.362 95 D HA -0.054 4.582 4.640 -0.007 0.000 0.238 95 D C 0.712 176.994 176.300 -0.029 0.000 1.212 95 D CA 0.162 54.150 54.000 -0.020 0.000 0.902 95 D CB 0.645 41.436 40.800 -0.015 0.000 1.180 95 D HN 0.617 nan 8.370 nan 0.000 0.445 96 M N 0.439 120.010 119.600 -0.049 0.000 2.506 96 M HA 0.012 4.488 4.480 -0.007 0.000 0.260 96 M C 1.091 177.372 176.300 -0.032 0.000 1.104 96 M CA 0.928 56.201 55.300 -0.045 0.000 1.112 96 M CB -0.000 32.564 32.600 -0.061 0.000 1.401 96 M HN 0.576 nan 8.290 nan 0.000 0.473 97 E N -1.074 119.109 120.200 -0.029 0.000 2.603 97 E HA 0.415 4.761 4.350 -0.007 0.000 0.218 97 E C 0.526 177.118 176.600 -0.013 0.000 0.878 97 E CA 0.047 56.434 56.400 -0.021 0.000 1.348 97 E CB 1.067 30.753 29.700 -0.024 0.000 1.318 97 E HN 0.200 nan 8.360 nan 0.000 0.673 98 G N 0.777 109.570 108.800 -0.011 0.000 2.329 98 G HA2 0.171 4.127 3.960 -0.007 0.000 0.308 98 G HA3 0.171 4.127 3.960 -0.007 0.000 0.308 98 G C -1.342 173.559 174.900 0.001 0.000 1.587 98 G CA -0.544 44.554 45.100 -0.002 0.000 0.978 98 G HN 0.116 nan 8.290 nan 0.000 0.685 99 N N -0.046 118.660 118.700 0.011 0.000 2.556 99 N HA -0.097 4.639 4.740 -0.007 0.000 0.276 99 N C -2.566 172.960 175.510 0.026 0.000 1.259 99 N CA 0.905 53.967 53.050 0.020 0.000 0.654 99 N CB -0.560 37.936 38.487 0.016 0.000 0.889 99 N HN 0.552 nan 8.380 nan 0.000 0.547 100 P HA 0.039 nan 4.420 nan 0.000 0.267 100 P C 0.122 177.467 177.300 0.076 0.000 1.195 100 P CA 0.627 63.764 63.100 0.063 0.000 0.773 100 P CB 0.495 32.249 31.700 0.092 0.000 0.837 101 M N 3.021 122.671 119.600 0.082 0.000 2.035 101 M HA 0.306 4.782 4.480 -0.007 0.000 0.286 101 M C -2.503 173.881 176.300 0.139 0.000 0.907 101 M CA -1.990 53.368 55.300 0.096 0.000 0.935 101 M CB 1.831 34.459 32.600 0.046 0.000 1.557 101 M HN 0.058 nan 8.290 nan 0.000 0.426 102 P HA 0.077 nan 4.420 nan 0.000 0.261 102 P C -0.985 176.342 177.300 0.046 0.000 1.203 102 P CA -0.227 62.894 63.100 0.034 0.000 0.767 102 P CB 0.072 31.777 31.700 0.007 0.000 0.785 103 L N 1.903 123.163 121.223 0.060 0.000 2.375 103 L HA 0.843 5.179 4.340 -0.007 0.000 0.268 103 L C -0.217 176.662 176.870 0.014 0.000 1.058 103 L CA 0.129 55.001 54.840 0.052 0.000 0.803 103 L CB 1.109 43.202 42.059 0.057 0.000 1.212 103 L HN 0.098 nan 8.230 nan 0.000 0.451 104 T N 1.554 116.098 114.554 -0.015 0.000 2.879 104 T HA 0.529 4.875 4.350 -0.007 0.000 0.290 104 T C -0.625 174.081 174.700 0.010 0.000 0.993 104 T CA -0.436 61.669 62.100 0.008 0.000 0.975 104 T CB 1.555 70.406 68.868 -0.029 0.000 0.981 104 T HN 0.539 nan 8.240 nan 0.000 0.439 105 V N 4.190 124.140 119.914 0.060 0.000 2.530 105 V HA 0.144 4.260 4.120 -0.007 0.000 0.282 105 V C 1.135 177.220 176.094 -0.015 0.000 1.048 105 V CA 0.014 62.324 62.300 0.016 0.000 0.997 105 V CB 1.323 33.150 31.823 0.007 0.000 0.987 105 V HN 0.862 nan 8.190 nan 0.000 0.477 106 V N 3.094 122.989 119.914 -0.030 0.000 3.085 106 V HA 0.518 4.634 4.120 -0.007 0.000 0.245 106 V C 0.673 176.745 176.094 -0.036 0.000 1.114 106 V CA 1.036 63.317 62.300 -0.031 0.000 1.108 106 V CB 0.044 31.849 31.823 -0.030 0.000 0.798 106 V HN 0.943 nan 8.190 nan 0.000 0.471 107 A N -0.628 122.167 122.820 -0.042 0.000 2.608 107 A HA 0.761 5.077 4.320 -0.007 0.000 0.292 107 A C -1.657 175.894 177.584 -0.055 0.000 1.066 107 A CA -0.374 51.636 52.037 -0.044 0.000 0.676 107 A CB 2.018 20.997 19.000 -0.034 0.000 1.277 107 A HN 0.097 nan 8.150 nan 0.000 0.413 108 V N 0.955 120.835 119.914 -0.058 0.000 2.610 108 V HA 0.524 4.640 4.120 -0.007 0.000 0.298 108 V C -0.663 175.403 176.094 -0.047 0.000 1.067 108 V CA -0.249 62.012 62.300 -0.066 0.000 0.894 108 V CB 1.655 33.415 31.823 -0.106 0.000 1.015 108 V HN 0.940 nan 8.190 nan 0.000 0.432 109 E N 3.422 123.602 120.200 -0.034 0.000 2.267 109 E HA 0.582 4.928 4.350 -0.007 0.000 0.248 109 E C 0.687 177.275 176.600 -0.019 0.000 0.899 109 E CA 0.608 56.993 56.400 -0.025 0.000 0.764 109 E CB 1.233 30.922 29.700 -0.018 0.000 1.227 109 E HN 1.055 nan 8.360 nan 0.000 0.421 110 G N 4.214 113.002 108.800 -0.020 0.000 2.543 110 G HA2 -0.450 3.506 3.960 -0.007 0.000 0.286 110 G HA3 -0.450 3.506 3.960 -0.007 0.000 0.286 110 G C 0.821 175.714 174.900 -0.012 0.000 1.153 110 G CA 0.504 45.596 45.100 -0.014 0.000 0.968 110 G HN 0.591 nan 8.290 nan 0.000 0.544 111 E N 1.310 121.508 120.200 -0.002 0.000 2.158 111 E HA 0.063 4.409 4.350 -0.007 0.000 0.191 111 E C 1.328 177.936 176.600 0.013 0.000 0.982 111 E CA 1.364 57.769 56.400 0.008 0.000 0.823 111 E CB -0.105 29.602 29.700 0.011 0.000 0.766 111 E HN 0.659 nan 8.360 nan 0.000 0.468 112 E N 0.451 120.655 120.200 0.006 0.000 2.360 112 E HA 0.164 4.510 4.350 -0.007 0.000 0.269 112 E C -1.077 175.522 176.600 -0.001 0.000 1.022 112 E CA -0.250 56.156 56.400 0.009 0.000 0.887 112 E CB 0.986 30.688 29.700 0.003 0.000 0.990 112 E HN -0.025 nan 8.360 nan 0.000 0.426 113 V N 3.745 123.672 119.914 0.022 0.000 2.709 113 V HA 0.242 4.358 4.120 -0.007 0.000 0.308 113 V C -0.438 175.667 176.094 0.018 0.000 1.062 113 V CA -0.879 61.422 62.300 0.001 0.000 0.901 113 V CB 2.273 34.103 31.823 0.011 0.000 1.003 113 V HN 0.784 nan 8.190 nan 0.000 0.425 114 T N 4.399 118.943 114.554 -0.017 0.000 2.744 114 T HA 0.617 4.963 4.350 -0.007 0.000 0.291 114 T C -0.162 174.512 174.700 -0.043 0.000 0.957 114 T CA -0.402 61.682 62.100 -0.026 0.000 1.002 114 T CB 1.232 70.081 68.868 -0.030 0.000 0.919 114 T HN 0.697 nan 8.240 nan 0.000 0.468 115 V N 0.021 119.877 119.914 -0.097 0.000 2.919 115 V HA 0.823 4.939 4.120 -0.007 0.000 0.316 115 V C -0.919 174.957 176.094 -0.363 0.000 1.077 115 V CA -1.024 61.161 62.300 -0.191 0.000 0.977 115 V CB 2.335 34.023 31.823 -0.226 0.000 1.039 115 V HN 0.714 nan 8.190 nan 0.000 0.441 116 D N 0.458 120.626 120.400 -0.386 0.000 2.788 116 D HA 0.459 5.095 4.640 -0.007 0.000 0.247 116 D C -0.163 175.933 176.300 -0.340 0.000 1.236 116 D CA -0.445 53.351 54.000 -0.339 0.000 0.898 116 D CB 1.863 42.626 40.800 -0.062 0.000 1.401 116 D HN 0.463 nan 8.370 nan 0.000 0.549 117 F N 0.989 120.936 119.950 -0.005 0.000 2.569 117 F HA 0.126 4.649 4.527 -0.007 0.000 0.295 117 F C 1.639 177.427 175.800 -0.021 0.000 1.115 117 F CA -0.314 57.677 58.000 -0.016 0.000 1.450 117 F CB 0.047 39.033 39.000 -0.023 0.000 1.107 117 F HN 0.114 nan 8.300 nan 0.000 0.563 118 N N 0.845 119.593 118.700 0.080 0.000 2.265 118 N HA -0.162 4.574 4.740 -0.007 0.000 0.231 118 N C -0.149 175.423 175.510 0.102 0.000 1.266 118 N CA 0.278 53.349 53.050 0.035 0.000 0.862 118 N CB 0.108 38.509 38.487 -0.143 0.000 1.100 118 N HN 0.289 nan 8.380 nan 0.000 0.439 119 H N 0.978 120.070 119.070 0.036 0.000 2.790 119 H HA 0.039 4.591 4.556 -0.006 0.000 0.358 119 H C -1.388 173.940 175.328 -0.000 0.000 1.103 119 H CA -0.915 55.143 56.048 0.017 0.000 1.426 119 H CB 0.858 30.635 29.762 0.024 0.000 1.424 119 H HN 0.366 nan 8.280 nan 0.000 0.599 120 P HA -0.217 nan 4.420 nan 0.000 0.216 120 P C 0.918 178.289 177.300 0.120 0.000 1.157 120 P CA 1.465 64.538 63.100 -0.046 0.000 0.880 120 P CB 0.188 31.767 31.700 -0.201 0.000 0.791 121 L N -2.159 119.239 121.223 0.292 0.000 2.612 121 L HA 0.206 4.542 4.340 -0.007 0.000 0.230 121 L C 0.954 177.919 176.870 0.158 0.000 1.140 121 L CA -0.581 54.331 54.840 0.119 0.000 0.896 121 L CB -0.755 41.252 42.059 -0.087 0.000 1.065 121 L HN -0.112 nan 8.230 nan 0.000 0.447 122 A N 0.193 123.144 122.820 0.219 0.000 2.488 122 A HA 0.421 4.737 4.320 -0.007 0.000 0.249 122 A C 1.452 179.163 177.584 0.211 0.000 1.083 122 A CA 0.692 52.855 52.037 0.209 0.000 0.768 122 A CB 0.027 19.152 19.000 0.209 0.000 1.017 122 A HN 0.568 nan 8.150 nan 0.000 0.496 123 G N 1.473 110.375 108.800 0.171 0.000 2.184 123 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.264 123 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.264 123 G C 0.193 175.147 174.900 0.089 0.000 0.975 123 G CA 0.658 45.840 45.100 0.136 0.000 0.642 123 G HN 0.735 nan 8.290 nan 0.000 0.536 124 K N 1.413 121.869 120.400 0.093 0.000 2.183 124 K HA 0.442 4.758 4.320 -0.007 0.000 0.274 124 K C -0.550 176.085 176.600 0.059 0.000 1.009 124 K CA -0.721 55.607 56.287 0.068 0.000 0.888 124 K CB 1.315 33.852 32.500 0.061 0.000 1.078 124 K HN 0.136 nan 8.250 nan 0.000 0.459 125 D N 2.641 123.073 120.400 0.053 0.000 2.351 125 D HA 0.209 4.845 4.640 -0.007 0.000 0.251 125 D C 0.140 176.426 176.300 -0.023 0.000 1.137 125 D CA -0.125 53.883 54.000 0.014 0.000 0.879 125 D CB 0.841 41.744 40.800 0.172 0.000 1.181 125 D HN 0.215 nan 8.370 nan 0.000 0.448 126 L N 2.153 123.309 121.223 -0.111 0.000 2.309 126 L HA 0.377 4.713 4.340 -0.007 0.000 0.282 126 L C 0.171 176.946 176.870 -0.159 0.000 1.036 126 L CA -0.760 53.993 54.840 -0.145 0.000 0.806 126 L CB 1.426 43.416 42.059 -0.115 0.000 1.220 126 L HN 0.091 nan 8.230 nan 0.000 0.429 127 D N 2.887 123.163 120.400 -0.207 0.000 2.425 127 D HA 0.416 5.052 4.640 -0.007 0.000 0.240 127 D C -1.036 175.127 176.300 -0.228 0.000 1.080 127 D CA -0.098 53.858 54.000 -0.073 0.000 0.836 127 D CB 1.993 42.807 40.800 0.025 0.000 1.125 127 D HN 0.109 nan 8.370 nan 0.000 0.525 128 F N 1.279 121.260 119.950 0.050 0.000 2.482 128 F HA 0.238 4.762 4.527 -0.005 0.000 0.331 128 F C 0.524 176.310 175.800 -0.024 0.000 1.115 128 F CA -0.856 57.157 58.000 0.023 0.000 0.955 128 F CB 1.980 40.975 39.000 -0.009 0.000 1.136 128 F HN 0.058 nan 8.300 nan 0.000 0.452 129 Q N 2.672 122.565 119.800 0.155 0.000 2.307 129 Q HA 0.711 5.047 4.340 -0.007 0.000 0.262 129 Q C -1.695 174.285 176.000 -0.034 0.000 0.961 129 Q CA -0.426 55.386 55.803 0.017 0.000 0.882 129 Q CB 1.647 30.395 28.738 0.016 0.000 1.264 129 Q HN 0.506 nan 8.270 nan 0.000 0.446 130 V N 3.796 123.533 119.914 -0.294 0.000 2.789 130 V HA 0.510 4.626 4.120 -0.007 0.000 0.311 130 V C -0.851 175.073 176.094 -0.284 0.000 1.073 130 V CA -0.832 61.257 62.300 -0.352 0.000 0.921 130 V CB 2.237 33.608 31.823 -0.754 0.000 1.009 130 V HN 0.824 nan 8.190 nan 0.000 0.426 131 E N 2.337 122.491 120.200 -0.076 0.000 2.199 131 E HA 0.487 4.833 4.350 -0.007 0.000 0.265 131 E C -1.316 175.328 176.600 0.074 0.000 0.882 131 E CA -0.745 55.661 56.400 0.010 0.000 0.759 131 E CB 2.687 32.400 29.700 0.022 0.000 1.148 131 E HN 0.426 nan 8.360 nan 0.000 0.412 132 V N 4.467 124.457 119.914 0.126 0.000 2.356 132 V HA -0.013 4.103 4.120 -0.007 0.000 0.258 132 V C 1.015 177.159 176.094 0.084 0.000 1.065 132 V CA 0.135 62.514 62.300 0.132 0.000 0.935 132 V CB 0.700 32.618 31.823 0.159 0.000 1.061 132 V HN 0.650 nan 8.190 nan 0.000 0.484 133 V N 3.979 123.937 119.914 0.072 0.000 2.379 133 V HA 0.076 4.192 4.120 -0.007 0.000 0.243 133 V C 0.888 177.003 176.094 0.035 0.000 1.035 133 V CA 1.374 63.704 62.300 0.050 0.000 1.035 133 V CB -0.065 31.787 31.823 0.049 0.000 0.673 133 V HN 0.823 nan 8.190 nan 0.000 0.457 134 K N -0.220 120.198 120.400 0.029 0.000 2.502 134 K HA 0.599 4.914 4.320 -0.007 0.000 0.257 134 K C -2.154 174.439 176.600 -0.010 0.000 0.938 134 K CA -0.426 55.866 56.287 0.009 0.000 0.819 134 K CB 2.800 35.303 32.500 0.005 0.000 1.333 134 K HN -0.038 nan 8.250 nan 0.000 0.434 135 V N 4.079 123.978 119.914 -0.024 0.000 2.569 135 V HA 0.566 4.681 4.120 -0.007 0.000 0.301 135 V C -0.804 175.261 176.094 -0.049 0.000 1.044 135 V CA -0.821 61.448 62.300 -0.051 0.000 0.874 135 V CB 1.522 33.312 31.823 -0.055 0.000 1.002 135 V HN 0.947 nan 8.190 nan 0.000 0.424 136 R N 2.322 122.785 120.500 -0.062 0.000 2.817 136 R HA 0.743 5.079 4.340 -0.007 0.000 0.268 136 R C -0.976 175.287 176.300 -0.062 0.000 1.027 136 R CA -1.030 55.040 56.100 -0.050 0.000 0.928 136 R CB 2.097 32.374 30.300 -0.039 0.000 1.228 136 R HN 0.524 nan 8.270 nan 0.000 0.469 137 E N 0.532 120.703 120.200 -0.047 0.000 2.366 137 E HA 0.336 4.682 4.350 -0.007 0.000 0.266 137 E C -0.330 176.238 176.600 -0.054 0.000 1.051 137 E CA -0.535 55.837 56.400 -0.047 0.000 0.884 137 E CB 1.251 30.933 29.700 -0.030 0.000 1.006 137 E HN 0.594 nan 8.360 nan 0.000 0.417 138 A N 2.179 124.959 122.820 -0.067 0.000 2.425 138 A HA 0.180 4.496 4.320 -0.007 0.000 0.249 138 A C 0.494 178.050 177.584 -0.047 0.000 1.084 138 A CA -0.416 51.572 52.037 -0.082 0.000 0.781 138 A CB 0.074 19.000 19.000 -0.123 0.000 1.019 138 A HN 0.650 nan 8.150 nan 0.000 0.490 139 T N 0.348 114.881 114.554 -0.036 0.000 2.828 139 T HA 0.363 4.709 4.350 -0.007 0.000 0.290 139 T C -1.869 172.831 174.700 -0.001 0.000 1.019 139 T CA -1.129 60.967 62.100 -0.007 0.000 1.031 139 T CB 0.559 69.436 68.868 0.015 0.000 1.001 139 T HN 0.344 nan 8.240 nan 0.000 0.531 140 P HA -0.065 nan 4.420 nan 0.000 0.218 140 P C 1.412 178.741 177.300 0.049 0.000 1.148 140 P CA 0.967 64.082 63.100 0.024 0.000 0.822 140 P CB 0.082 31.797 31.700 0.024 0.000 0.784 141 E N 0.340 120.589 120.200 0.082 0.000 2.051 141 E HA -0.222 4.124 4.350 -0.007 0.000 0.192 141 E C 1.792 178.502 176.600 0.184 0.000 0.991 141 E CA 1.112 57.620 56.400 0.179 0.000 0.799 141 E CB -0.270 29.554 29.700 0.206 0.000 0.748 141 E HN 0.241 nan 8.360 nan 0.000 0.449 142 E N 0.360 120.561 120.200 0.002 0.000 2.118 142 E HA -0.197 4.149 4.350 -0.007 0.000 0.195 142 E C 2.226 178.709 176.600 -0.196 0.000 0.992 142 E CA 1.147 57.387 56.400 -0.266 0.000 0.804 142 E CB -0.059 29.475 29.700 -0.277 0.000 0.741 142 E HN 0.352 nan 8.360 nan 0.000 0.458 143 L N 0.496 121.670 121.223 -0.082 0.000 2.093 143 L HA -0.175 4.161 4.340 -0.007 0.000 0.208 143 L C 2.425 179.310 176.870 0.025 0.000 1.085 143 L CA 0.655 55.479 54.840 -0.026 0.000 0.755 143 L CB -0.279 41.793 42.059 0.021 0.000 0.904 143 L HN 0.203 nan 8.230 nan 0.000 0.435 144 L N -0.863 120.376 121.223 0.026 0.000 1.994 144 L HA -0.245 4.091 4.340 -0.007 0.000 0.208 144 L C 2.658 179.496 176.870 -0.054 0.000 1.071 144 L CA 1.327 56.163 54.840 -0.006 0.000 0.745 144 L CB -0.628 41.418 42.059 -0.022 0.000 0.892 144 L HN 0.382 nan 8.230 nan 0.000 0.431 145 H N -0.374 118.605 119.070 -0.152 0.000 2.521 145 H HA -0.039 4.513 4.556 -0.007 0.000 0.286 145 H C 1.425 176.604 175.328 -0.247 0.000 1.034 145 H CA 0.710 56.604 56.048 -0.257 0.000 1.278 145 H CB 0.001 29.391 29.762 -0.620 0.000 1.386 145 H HN 0.562 nan 8.280 nan 0.000 0.567 146 G N 1.957 110.715 108.800 -0.069 0.000 2.221 146 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.265 146 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.265 146 G C -0.027 174.875 174.900 0.003 0.000 1.041 146 G CA 0.820 45.959 45.100 0.065 0.000 0.807 146 G HN 0.787 nan 8.290 nan 0.000 0.502 147 H N -3.191 115.812 119.070 -0.112 0.000 3.003 147 H HA 0.727 5.279 4.556 -0.007 0.000 0.327 147 H C -0.009 175.117 175.328 -0.337 0.000 1.353 147 H CA -0.660 55.288 56.048 -0.166 0.000 1.142 147 H CB 1.001 30.724 29.762 -0.065 0.000 1.864 147 H HN 0.931 nan 8.280 nan 0.000 0.529 148 A N 1.103 123.888 122.820 -0.058 0.000 2.401 148 A HA 0.253 4.569 4.320 -0.007 0.000 0.259 148 A C -0.731 176.786 177.584 -0.113 0.000 1.103 148 A CA -0.407 51.545 52.037 -0.142 0.000 0.789 148 A CB -0.522 18.445 19.000 -0.056 0.000 1.035 148 A HN 0.728 nan 8.150 nan 0.000 0.491 149 H N 2.584 121.664 119.070 0.017 0.000 2.700 149 H HA 0.325 4.877 4.556 -0.006 0.000 0.269 149 H C -2.331 172.996 175.328 -0.002 0.000 1.222 149 H CA -1.614 54.437 56.048 0.006 0.000 1.254 149 H CB 0.124 29.856 29.762 -0.050 0.000 1.413 149 H HN 0.490 nan 8.280 nan 0.000 0.507 150 P HA 0.023 nan 4.420 nan 0.000 0.267 150 P C 0.056 177.389 177.300 0.055 0.000 1.205 150 P CA 0.112 63.250 63.100 0.064 0.000 0.765 150 P CB 0.988 32.724 31.700 0.062 0.000 0.828 151 S N 0.000 115.722 115.700 0.037 0.000 2.498 151 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 151 S CA 0.000 58.216 58.200 0.026 0.000 1.107 151 S CB 0.000 63.213 63.200 0.022 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517