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 1lpe_1_A DATA FIRST_RESID 23 DATA SEQUENCE GQRWELALGR FWDYLRWVQT LSEQVQEELL SSQVTQELRA LMDETMKELK DATA SEQUENCE AYKSELEEQL TPVAEETRAR LSKELQAAQA RLGADMEDVC GRLVQYRGEV DATA SEQUENCE QAMLGQSTEE LRVRLASHLR KLRKRLLRDA DDLQKRLAVY QAGA 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 23 G C 0.000 174.699 174.900 -0.335 0.000 0.946 23 G CA 0.000 45.164 45.100 0.107 0.000 0.502 24 Q N -0.146 119.490 119.800 -0.272 0.000 2.023 24 Q HA 0.266 4.606 4.340 -0.000 0.000 0.221 24 Q C 1.191 176.986 176.000 -0.342 0.000 0.806 24 Q CA -0.564 55.000 55.803 -0.398 0.000 1.052 24 Q CB 0.556 29.122 28.738 -0.287 0.000 1.229 24 Q HN 0.468 nan 8.270 nan 0.000 0.440 25 R N 0.923 121.309 120.500 -0.189 0.000 2.096 25 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 25 R C 1.823 178.074 176.300 -0.082 0.000 1.127 25 R CA 2.348 58.396 56.100 -0.086 0.000 0.968 25 R CB -0.191 30.118 30.300 0.015 0.000 0.861 25 R HN 0.640 nan 8.270 nan 0.000 0.440 26 W N 1.277 122.482 121.300 -0.159 0.000 2.519 26 W HA -0.034 4.626 4.660 -0.000 0.000 0.266 26 W C 0.547 177.002 176.519 -0.105 0.000 1.253 26 W CA 0.575 57.851 57.345 -0.115 0.000 1.274 26 W CB -0.320 29.069 29.460 -0.119 0.000 1.114 26 W HN 0.083 nan 8.180 nan 0.000 0.596 27 E N 0.810 120.279 120.200 -1.218 0.000 2.208 27 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 27 E C 2.184 178.503 176.600 -0.468 0.000 0.988 27 E CA 1.034 56.789 56.400 -1.075 0.000 0.828 27 E CB -0.100 29.033 29.700 -0.944 0.000 0.763 27 E HN 0.120 nan 8.360 nan 0.000 0.478 28 L N 0.518 121.554 121.223 -0.310 0.000 2.068 28 L HA -0.038 4.302 4.340 -0.000 0.000 0.204 28 L C 2.294 179.131 176.870 -0.055 0.000 1.076 28 L CA 1.619 56.375 54.840 -0.141 0.000 0.753 28 L CB -0.864 41.132 42.059 -0.104 0.000 0.910 28 L HN 0.034 nan 8.230 nan 0.000 0.439 29 A N -0.760 122.037 122.820 -0.039 0.000 1.902 29 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 29 A C 2.261 179.897 177.584 0.086 0.000 1.181 29 A CA 1.871 53.934 52.037 0.043 0.000 0.623 29 A CB -0.906 18.133 19.000 0.066 0.000 0.818 29 A HN 0.359 nan 8.150 nan 0.000 0.443 30 L N -0.025 121.218 121.223 0.032 0.000 2.201 30 L HA 0.028 4.368 4.340 -0.000 0.000 0.212 30 L C 2.272 179.259 176.870 0.194 0.000 1.105 30 L CA 1.940 56.841 54.840 0.102 0.000 0.775 30 L CB -0.690 41.367 42.059 -0.003 0.000 0.913 30 L HN 0.288 nan 8.230 nan 0.000 0.440 31 G N -0.806 108.045 108.800 0.086 0.000 2.402 31 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 31 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 31 G C 1.748 176.786 174.900 0.231 0.000 1.162 31 G CA 0.598 45.789 45.100 0.152 0.000 0.777 31 G HN 0.351 nan 8.290 nan 0.000 0.539 32 R N -0.902 119.700 120.500 0.170 0.000 2.096 32 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 32 R C 2.269 178.715 176.300 0.243 0.000 1.127 32 R CA 1.187 57.388 56.100 0.169 0.000 0.968 32 R CB -0.488 29.884 30.300 0.121 0.000 0.861 32 R HN 0.426 nan 8.270 nan 0.000 0.440 33 F N 0.400 120.444 119.950 0.155 0.000 2.095 33 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 33 F C 2.197 178.138 175.800 0.235 0.000 1.104 33 F CA 1.506 59.611 58.000 0.175 0.000 1.232 33 F CB -0.236 38.866 39.000 0.171 0.000 0.987 33 F HN 0.157 nan 8.300 nan 0.000 0.475 34 W N 1.202 122.672 121.300 0.283 0.000 2.418 34 W HA -0.179 4.481 4.660 -0.000 0.000 0.292 34 W C 1.609 178.186 176.519 0.096 0.000 1.213 34 W CA 1.653 59.114 57.345 0.193 0.000 1.283 34 W CB -0.397 29.173 29.460 0.183 0.000 1.119 34 W HN 0.041 nan 8.180 nan 0.000 0.542 35 D N -0.504 119.936 120.400 0.067 0.000 2.117 35 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 35 D C 1.704 177.977 176.300 -0.046 0.000 0.982 35 D CA 1.364 55.346 54.000 -0.031 0.000 0.828 35 D CB -0.944 39.886 40.800 0.050 0.000 0.967 35 D HN 0.171 nan 8.370 nan 0.000 0.464 36 Y N 0.758 120.995 120.300 -0.104 0.000 2.181 36 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 36 Y C 2.038 177.905 175.900 -0.056 0.000 1.146 36 Y CA 1.008 59.072 58.100 -0.060 0.000 1.164 36 Y CB -0.254 38.130 38.460 -0.126 0.000 0.982 36 Y HN -0.051 nan 8.280 nan 0.000 0.515 37 L N 0.628 121.814 121.223 -0.062 0.000 2.156 37 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 37 L C 2.555 179.260 176.870 -0.276 0.000 1.095 37 L CA 1.638 56.366 54.840 -0.187 0.000 0.770 37 L CB -0.783 41.083 42.059 -0.321 0.000 0.914 37 L HN 0.211 nan 8.230 nan 0.000 0.439 38 R N -1.588 118.699 120.500 -0.355 0.000 2.096 38 R HA -0.252 4.088 4.340 -0.000 0.000 0.235 38 R C 2.231 178.437 176.300 -0.156 0.000 1.127 38 R CA 1.895 57.807 56.100 -0.314 0.000 0.968 38 R CB -0.699 29.399 30.300 -0.337 0.000 0.861 38 R HN 0.541 nan 8.270 nan 0.000 0.440 39 W N 0.574 121.691 121.300 -0.304 0.000 2.378 39 W HA -0.154 4.506 4.660 0.000 0.000 0.313 39 W C 1.684 178.029 176.519 -0.291 0.000 1.197 39 W CA 1.372 58.539 57.345 -0.296 0.000 1.304 39 W CB -0.572 28.660 29.460 -0.381 0.000 1.148 39 W HN -0.129 nan 8.180 nan 0.000 0.494 40 V N 1.287 120.948 119.914 -0.423 0.000 2.392 40 V HA -0.366 3.754 4.120 -0.000 0.000 0.249 40 V C 2.388 178.230 176.094 -0.420 0.000 1.059 40 V CA 2.440 64.416 62.300 -0.539 0.000 1.051 40 V CB -1.269 30.402 31.823 -0.254 0.000 0.658 40 V HN 0.336 nan 8.190 nan 0.000 0.455 41 Q N 0.967 120.582 119.800 -0.310 0.000 2.234 41 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 41 Q C 2.143 177.993 176.000 -0.251 0.000 0.980 41 Q CA 2.360 58.013 55.803 -0.249 0.000 0.869 41 Q CB -0.647 27.965 28.738 -0.209 0.000 0.912 41 Q HN 0.811 nan 8.270 nan 0.000 0.436 42 T N -1.922 112.457 114.554 -0.292 0.000 2.962 42 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 42 T C 0.960 175.498 174.700 -0.271 0.000 1.088 42 T CA 0.687 62.636 62.100 -0.253 0.000 1.127 42 T CB -0.578 68.145 68.868 -0.242 0.000 0.883 42 T HN 0.450 nan 8.240 nan 0.000 0.493 43 L N 2.151 123.161 121.223 -0.354 0.000 3.833 43 L HA -0.212 4.128 4.340 -0.000 0.000 0.447 43 L C 0.913 177.632 176.870 -0.252 0.000 1.213 43 L CA 0.005 54.652 54.840 -0.322 0.000 0.801 43 L CB -2.692 39.208 42.059 -0.266 0.000 1.676 43 L HN 0.652 nan 8.230 nan 0.000 0.883 44 S N -1.660 113.863 115.700 -0.294 0.000 2.617 44 S HA 0.157 4.627 4.470 -0.000 0.000 0.255 44 S C 1.314 175.825 174.600 -0.148 0.000 1.318 44 S CA -0.406 57.677 58.200 -0.196 0.000 0.978 44 S CB 1.077 64.167 63.200 -0.183 0.000 0.961 44 S HN 0.316 nan 8.310 nan 0.000 0.582 45 E N 0.484 120.638 120.200 -0.077 0.000 2.058 45 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 45 E C 2.170 178.751 176.600 -0.032 0.000 0.997 45 E CA 1.405 57.780 56.400 -0.042 0.000 0.801 45 E CB -0.432 29.261 29.700 -0.012 0.000 0.746 45 E HN 0.629 nan 8.360 nan 0.000 0.450 46 Q N 0.221 120.017 119.800 -0.007 0.000 2.167 46 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 46 Q C 2.374 178.367 176.000 -0.011 0.000 0.970 46 Q CA 0.572 56.410 55.803 0.059 0.000 0.855 46 Q CB -0.049 28.805 28.738 0.194 0.000 0.911 46 Q HN 0.152 nan 8.270 nan 0.000 0.438 47 V N 1.161 120.911 119.914 -0.272 0.000 2.244 47 V HA -0.292 3.828 4.120 -0.000 0.000 0.244 47 V C 2.355 178.322 176.094 -0.213 0.000 1.042 47 V CA 1.804 63.800 62.300 -0.507 0.000 1.006 47 V CB -0.558 30.768 31.823 -0.829 0.000 0.641 47 V HN 0.386 nan 8.190 nan 0.000 0.446 48 Q N -0.551 119.160 119.800 -0.147 0.000 2.062 48 Q HA -0.273 4.067 4.340 -0.000 0.000 0.209 48 Q C 2.370 178.382 176.000 0.020 0.000 0.996 48 Q CA 1.925 57.714 55.803 -0.024 0.000 0.859 48 Q CB -0.309 28.423 28.738 -0.011 0.000 0.920 48 Q HN 0.565 nan 8.270 nan 0.000 0.415 49 E N 0.951 121.158 120.200 0.011 0.000 2.068 49 E HA -0.240 4.110 4.350 -0.000 0.000 0.207 49 E C 1.722 178.352 176.600 0.049 0.000 1.032 49 E CA 1.587 58.006 56.400 0.032 0.000 0.839 49 E CB -0.208 29.516 29.700 0.040 0.000 0.758 49 E HN 0.491 nan 8.360 nan 0.000 0.457 50 E N 0.065 120.305 120.200 0.066 0.000 2.418 50 E HA -0.034 4.316 4.350 -0.000 0.000 0.197 50 E C 2.163 178.818 176.600 0.092 0.000 1.026 50 E CA -0.002 56.458 56.400 0.101 0.000 0.862 50 E CB 0.052 29.859 29.700 0.180 0.000 0.799 50 E HN 0.214 nan 8.360 nan 0.000 0.518 51 L N 0.246 121.511 121.223 0.070 0.000 2.162 51 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 51 L C 2.089 179.016 176.870 0.094 0.000 1.086 51 L CA 0.693 55.593 54.840 0.100 0.000 0.778 51 L CB -0.034 42.110 42.059 0.143 0.000 0.928 51 L HN 0.208 nan 8.230 nan 0.000 0.446 52 L N -0.815 120.446 121.223 0.063 0.000 2.478 52 L HA 0.000 4.340 4.340 -0.000 0.000 0.223 52 L C 1.564 178.443 176.870 0.016 0.000 1.140 52 L CA -0.014 54.835 54.840 0.014 0.000 0.842 52 L CB -0.300 41.756 42.059 -0.004 0.000 0.953 52 L HN 0.296 nan 8.230 nan 0.000 0.452 53 S N -2.041 113.680 115.700 0.035 0.000 2.718 53 S HA 0.133 4.603 4.470 -0.000 0.000 0.292 53 S C 0.878 175.503 174.600 0.041 0.000 1.125 53 S CA -0.239 57.981 58.200 0.034 0.000 1.013 53 S CB 1.705 64.930 63.200 0.042 0.000 1.192 53 S HN -0.053 nan 8.310 nan 0.000 0.535 54 S N -0.581 115.142 115.700 0.039 0.000 2.614 54 S HA 0.159 4.629 4.470 -0.000 0.000 0.230 54 S C 1.415 176.048 174.600 0.055 0.000 0.952 54 S CA -0.053 58.172 58.200 0.042 0.000 0.949 54 S CB -0.741 62.477 63.200 0.030 0.000 0.786 54 S HN 0.691 nan 8.310 nan 0.000 0.478 55 Q N 0.466 120.310 119.800 0.073 0.000 2.079 55 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 55 Q C 2.132 178.208 176.000 0.127 0.000 0.974 55 Q CA 1.964 57.823 55.803 0.094 0.000 0.840 55 Q CB -0.112 28.695 28.738 0.115 0.000 0.898 55 Q HN 0.650 nan 8.270 nan 0.000 0.430 56 V N -1.156 118.862 119.914 0.172 0.000 2.379 56 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 56 V C 2.267 178.408 176.094 0.078 0.000 1.044 56 V CA 2.073 64.516 62.300 0.238 0.000 1.036 56 V CB -1.517 30.501 31.823 0.325 0.000 0.664 56 V HN 0.528 nan 8.190 nan 0.000 0.453 57 T N -2.657 111.933 114.554 0.061 0.000 2.881 57 T HA -0.203 4.147 4.350 -0.000 0.000 0.270 57 T C 1.977 176.684 174.700 0.011 0.000 1.068 57 T CA 1.552 63.672 62.100 0.033 0.000 1.131 57 T CB -0.507 68.386 68.868 0.043 0.000 0.871 57 T HN 0.525 nan 8.240 nan 0.000 0.479 58 Q N 1.168 120.974 119.800 0.011 0.000 2.083 58 Q HA 0.006 4.346 4.340 -0.000 0.000 0.198 58 Q C 2.315 178.290 176.000 -0.042 0.000 0.969 58 Q CA 1.439 57.241 55.803 -0.001 0.000 0.838 58 Q CB -0.212 28.533 28.738 0.011 0.000 0.900 58 Q HN 0.755 nan 8.270 nan 0.000 0.436 59 E N 0.375 120.517 120.200 -0.096 0.000 2.076 59 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 59 E C 2.203 178.583 176.600 -0.366 0.000 0.979 59 E CA 0.317 56.574 56.400 -0.237 0.000 0.807 59 E CB 0.009 29.521 29.700 -0.313 0.000 0.761 59 E HN 0.213 nan 8.360 nan 0.000 0.454 60 L N 0.757 121.746 121.223 -0.390 0.000 2.083 60 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 60 L C 2.624 179.545 176.870 0.085 0.000 1.083 60 L CA 0.825 55.532 54.840 -0.222 0.000 0.752 60 L CB -0.286 41.675 42.059 -0.164 0.000 0.899 60 L HN 0.039 nan 8.230 nan 0.000 0.433 61 R N 0.771 121.296 120.500 0.043 0.000 2.070 61 R HA -0.150 4.190 4.340 -0.000 0.000 0.233 61 R C 2.298 178.632 176.300 0.057 0.000 1.137 61 R CA 1.867 58.007 56.100 0.067 0.000 0.945 61 R CB -0.852 29.468 30.300 0.034 0.000 0.845 61 R HN 0.287 nan 8.270 nan 0.000 0.430 62 A N 0.521 123.351 122.820 0.017 0.000 1.917 62 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 62 A C 2.320 179.934 177.584 0.049 0.000 1.182 62 A CA 1.864 53.911 52.037 0.017 0.000 0.633 62 A CB -0.759 18.234 19.000 -0.011 0.000 0.819 62 A HN 0.380 nan 8.150 nan 0.000 0.448 63 L N -1.511 119.762 121.223 0.083 0.000 2.027 63 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 63 L C 2.825 179.828 176.870 0.222 0.000 1.074 63 L CA 1.663 56.620 54.840 0.194 0.000 0.745 63 L CB -0.506 41.728 42.059 0.292 0.000 0.898 63 L HN 0.580 nan 8.230 nan 0.000 0.433 64 M N 0.161 119.890 119.600 0.215 0.000 2.082 64 M HA -0.278 4.202 4.480 -0.000 0.000 0.258 64 M C 1.644 177.932 176.300 -0.019 0.000 1.069 64 M CA 2.115 57.386 55.300 -0.050 0.000 1.102 64 M CB -0.204 32.393 32.600 -0.005 0.000 1.336 64 M HN 0.189 nan 8.290 nan 0.000 0.404 65 D N 0.105 120.521 120.400 0.027 0.000 2.144 65 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 65 D C 1.855 178.172 176.300 0.027 0.000 0.978 65 D CA 1.358 55.369 54.000 0.019 0.000 0.833 65 D CB -0.301 40.513 40.800 0.024 0.000 0.961 65 D HN 0.572 nan 8.370 nan 0.000 0.470 66 E N -0.195 120.031 120.200 0.044 0.000 2.072 66 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 66 E C 1.648 178.289 176.600 0.068 0.000 0.985 66 E CA 1.105 57.536 56.400 0.053 0.000 0.801 66 E CB 0.198 29.933 29.700 0.058 0.000 0.750 66 E HN 0.128 nan 8.360 nan 0.000 0.452 67 T N 1.216 115.813 114.554 0.073 0.000 2.652 67 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 67 T C 1.825 176.584 174.700 0.097 0.000 1.039 67 T CA 1.512 63.679 62.100 0.112 0.000 1.153 67 T CB -0.081 68.825 68.868 0.064 0.000 0.863 67 T HN 0.162 nan 8.240 nan 0.000 0.428 68 M N 1.115 120.728 119.600 0.021 0.000 2.086 68 M HA -0.007 4.473 4.480 -0.000 0.000 0.261 68 M C 2.247 178.546 176.300 -0.002 0.000 1.067 68 M CA 1.460 56.752 55.300 -0.014 0.000 1.116 68 M CB -1.141 31.439 32.600 -0.034 0.000 1.348 68 M HN 0.215 nan 8.290 nan 0.000 0.407 69 K N 0.495 120.906 120.400 0.018 0.000 2.001 69 K HA -0.206 4.114 4.320 -0.000 0.000 0.214 69 K C 1.839 178.467 176.600 0.047 0.000 1.050 69 K CA 1.587 57.889 56.287 0.026 0.000 0.934 69 K CB 0.007 32.526 32.500 0.031 0.000 0.718 69 K HN 0.195 nan 8.250 nan 0.000 0.443 70 E N 0.608 120.856 120.200 0.081 0.000 2.204 70 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 70 E C 1.908 178.604 176.600 0.161 0.000 0.990 70 E CA 0.680 57.157 56.400 0.129 0.000 0.821 70 E CB -0.106 29.688 29.700 0.156 0.000 0.750 70 E HN 0.264 nan 8.360 nan 0.000 0.477 71 L N 1.151 122.425 121.223 0.086 0.000 2.209 71 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 71 L C 1.900 178.715 176.870 -0.090 0.000 1.094 71 L CA 1.552 56.331 54.840 -0.102 0.000 0.790 71 L CB -0.147 41.754 42.059 -0.263 0.000 0.932 71 L HN -0.137 nan 8.230 nan 0.000 0.447 72 K N -0.483 119.886 120.400 -0.051 0.000 2.097 72 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 72 K C 1.979 178.570 176.600 -0.015 0.000 1.049 72 K CA 1.268 57.525 56.287 -0.051 0.000 0.933 72 K CB -0.218 32.260 32.500 -0.035 0.000 0.717 72 K HN 0.446 nan 8.250 nan 0.000 0.442 73 A N 0.255 123.095 122.820 0.033 0.000 2.014 73 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 73 A C 1.937 179.581 177.584 0.101 0.000 1.163 73 A CA 0.899 52.972 52.037 0.059 0.000 0.652 73 A CB -0.483 18.563 19.000 0.076 0.000 0.808 73 A HN 0.372 nan 8.150 nan 0.000 0.449 74 Y N 0.511 120.809 120.300 -0.003 0.000 2.220 74 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 74 Y C 2.268 178.151 175.900 -0.028 0.000 1.129 74 Y CA 1.981 60.089 58.100 0.014 0.000 1.161 74 Y CB -0.209 38.281 38.460 0.050 0.000 0.997 74 Y HN 0.280 nan 8.280 nan 0.000 0.522 75 K N -0.782 119.525 120.400 -0.154 0.000 2.057 75 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 75 K C 2.556 179.077 176.600 -0.131 0.000 1.050 75 K CA 1.259 57.406 56.287 -0.233 0.000 0.935 75 K CB -0.392 31.972 32.500 -0.227 0.000 0.715 75 K HN 0.282 nan 8.250 nan 0.000 0.439 76 S N 1.017 116.672 115.700 -0.075 0.000 2.359 76 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 76 S C 1.644 176.223 174.600 -0.035 0.000 1.039 76 S CA 1.799 59.977 58.200 -0.036 0.000 1.042 76 S CB -0.226 62.965 63.200 -0.015 0.000 0.915 76 S HN 0.388 nan 8.310 nan 0.000 0.439 77 E N 0.257 120.431 120.200 -0.044 0.000 2.204 77 E HA -0.038 4.311 4.350 -0.000 0.000 0.194 77 E C 2.096 178.645 176.600 -0.085 0.000 0.989 77 E CA 0.842 57.218 56.400 -0.041 0.000 0.824 77 E CB -0.178 29.520 29.700 -0.004 0.000 0.756 77 E HN 0.495 nan 8.360 nan 0.000 0.477 78 L N 0.616 121.736 121.223 -0.171 0.000 2.217 78 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 78 L C 1.970 178.830 176.870 -0.017 0.000 1.107 78 L CA 0.793 55.554 54.840 -0.131 0.000 0.783 78 L CB -0.139 41.804 42.059 -0.194 0.000 0.919 78 L HN 0.045 nan 8.230 nan 0.000 0.442 79 E N -0.028 120.188 120.200 0.027 0.000 2.455 79 E HA -0.190 4.160 4.350 -0.000 0.000 0.202 79 E C 1.747 178.334 176.600 -0.021 0.000 1.045 79 E CA 0.600 57.016 56.400 0.026 0.000 0.872 79 E CB 0.144 29.871 29.700 0.044 0.000 0.792 79 E HN 0.345 nan 8.360 nan 0.000 0.542 80 E N -0.082 120.102 120.200 -0.026 0.000 2.385 80 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 80 E C 0.423 177.003 176.600 -0.033 0.000 1.013 80 E CA 0.437 56.821 56.400 -0.026 0.000 0.866 80 E CB 0.293 29.983 29.700 -0.018 0.000 0.832 80 E HN 0.503 nan 8.360 nan 0.000 0.500 81 Q N 0.744 120.518 119.800 -0.044 0.000 2.470 81 Q HA 0.359 4.699 4.340 -0.000 0.000 0.389 81 Q C -0.366 175.591 176.000 -0.072 0.000 0.888 81 Q CA -0.144 55.632 55.803 -0.045 0.000 1.106 81 Q CB 0.060 28.781 28.738 -0.028 0.000 1.368 81 Q HN 0.019 nan 8.270 nan 0.000 0.403 82 L N 2.058 123.222 121.223 -0.098 0.000 2.276 82 L HA 0.371 4.711 4.340 -0.000 0.000 0.286 82 L C 0.704 177.505 176.870 -0.114 0.000 1.061 82 L CA -0.603 54.148 54.840 -0.149 0.000 0.807 82 L CB 1.333 43.268 42.059 -0.208 0.000 1.177 82 L HN 0.292 nan 8.230 nan 0.000 0.429 83 T N 0.130 114.618 114.554 -0.110 0.000 2.898 83 T HA 0.205 4.555 4.350 -0.000 0.000 0.301 83 T C -2.151 172.501 174.700 -0.080 0.000 1.049 83 T CA -1.631 60.422 62.100 -0.078 0.000 1.095 83 T CB 0.370 69.201 68.868 -0.061 0.000 0.976 83 T HN 0.339 nan 8.240 nan 0.000 0.539 84 P HA 0.038 nan 4.420 nan 0.000 0.100 84 P C -0.398 176.870 177.300 -0.052 0.000 0.856 84 P CA 0.284 63.353 63.100 -0.051 0.000 1.048 84 P CB -1.026 30.652 31.700 -0.037 0.000 1.594 85 V N -1.118 118.756 119.914 -0.067 0.000 2.459 85 V HA 0.748 4.868 4.120 -0.000 0.000 0.295 85 V C 0.396 176.459 176.094 -0.051 0.000 1.029 85 V CA -1.821 60.443 62.300 -0.060 0.000 0.874 85 V CB 1.422 33.197 31.823 -0.080 0.000 0.985 85 V HN 0.248 nan 8.190 nan 0.000 0.438 86 A N 2.546 125.345 122.820 -0.036 0.000 2.511 86 A HA 0.210 4.530 4.320 -0.000 0.000 0.242 86 A C 1.260 178.829 177.584 -0.025 0.000 1.069 86 A CA 0.372 52.393 52.037 -0.027 0.000 0.763 86 A CB -0.048 18.940 19.000 -0.020 0.000 1.001 86 A HN 1.107 nan 8.150 nan 0.000 0.498 87 E N 0.888 121.075 120.200 -0.021 0.000 2.197 87 E HA -0.294 4.056 4.350 -0.000 0.000 0.205 87 E C 1.234 177.828 176.600 -0.009 0.000 1.029 87 E CA 2.178 58.569 56.400 -0.015 0.000 0.828 87 E CB 0.070 29.763 29.700 -0.012 0.000 0.737 87 E HN 0.814 nan 8.360 nan 0.000 0.464 88 E N -0.920 119.275 120.200 -0.008 0.000 2.338 88 E HA -0.105 4.245 4.350 -0.000 0.000 0.197 88 E C 1.826 178.425 176.600 -0.002 0.000 1.007 88 E CA 1.554 57.952 56.400 -0.004 0.000 0.849 88 E CB 0.050 29.747 29.700 -0.004 0.000 0.774 88 E HN 0.493 nan 8.360 nan 0.000 0.506 89 T N -2.331 112.219 114.554 -0.007 0.000 3.045 89 T HA -0.011 4.339 4.350 -0.000 0.000 0.239 89 T C 1.912 176.608 174.700 -0.006 0.000 1.008 89 T CA 0.410 62.507 62.100 -0.005 0.000 1.143 89 T CB -0.317 68.543 68.868 -0.012 0.000 0.894 89 T HN 0.196 nan 8.240 nan 0.000 0.451 90 R N 2.277 122.761 120.500 -0.026 0.000 2.105 90 R HA 0.187 4.527 4.340 -0.000 0.000 0.239 90 R C 2.414 178.728 176.300 0.022 0.000 1.135 90 R CA 1.446 57.521 56.100 -0.042 0.000 0.967 90 R CB -0.799 29.450 30.300 -0.084 0.000 0.861 90 R HN 0.409 nan 8.270 nan 0.000 0.442 91 A N 1.029 123.861 122.820 0.021 0.000 2.169 91 A HA 0.048 4.368 4.320 -0.000 0.000 0.212 91 A C 2.149 179.754 177.584 0.036 0.000 1.153 91 A CA 0.415 52.474 52.037 0.036 0.000 0.756 91 A CB -0.408 18.602 19.000 0.016 0.000 0.813 91 A HN 0.405 nan 8.150 nan 0.000 0.471 92 R N -0.032 120.487 120.500 0.031 0.000 2.062 92 R HA 0.009 4.349 4.340 -0.000 0.000 0.229 92 R C 1.670 177.995 176.300 0.041 0.000 1.128 92 R CA 1.237 57.353 56.100 0.026 0.000 0.960 92 R CB -0.327 29.984 30.300 0.018 0.000 0.855 92 R HN 0.502 nan 8.270 nan 0.000 0.432 93 L N 0.868 122.136 121.223 0.074 0.000 2.056 93 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 93 L C 2.727 179.680 176.870 0.138 0.000 1.078 93 L CA 1.651 56.568 54.840 0.129 0.000 0.749 93 L CB -0.556 41.627 42.059 0.206 0.000 0.901 93 L HN 0.363 nan 8.230 nan 0.000 0.433 94 S N -0.281 115.524 115.700 0.174 0.000 2.368 94 S HA -0.247 4.223 4.470 -0.000 0.000 0.224 94 S C 2.027 176.608 174.600 -0.031 0.000 1.029 94 S CA 1.124 59.345 58.200 0.035 0.000 0.988 94 S CB -0.341 62.910 63.200 0.085 0.000 0.838 94 S HN 0.328 nan 8.310 nan 0.000 0.462 95 K N 1.230 121.627 120.400 -0.004 0.000 2.103 95 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 95 K C 2.124 178.706 176.600 -0.030 0.000 1.048 95 K CA 1.703 57.979 56.287 -0.019 0.000 0.930 95 K CB -0.230 32.267 32.500 -0.005 0.000 0.716 95 K HN 0.579 nan 8.250 nan 0.000 0.444 96 E N 0.512 120.699 120.200 -0.023 0.000 2.152 96 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 96 E C 2.062 178.625 176.600 -0.062 0.000 0.983 96 E CA 0.608 56.991 56.400 -0.029 0.000 0.818 96 E CB 0.045 29.739 29.700 -0.010 0.000 0.758 96 E HN 0.325 nan 8.360 nan 0.000 0.467 97 L N 0.806 121.968 121.223 -0.102 0.000 2.179 97 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 97 L C 2.553 179.321 176.870 -0.170 0.000 1.096 97 L CA 0.757 55.492 54.840 -0.176 0.000 0.779 97 L CB 0.042 41.904 42.059 -0.329 0.000 0.922 97 L HN 0.129 nan 8.230 nan 0.000 0.443 98 Q N -0.196 119.522 119.800 -0.137 0.000 2.167 98 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 98 Q C 2.091 178.035 176.000 -0.094 0.000 0.970 98 Q CA 1.514 57.246 55.803 -0.118 0.000 0.855 98 Q CB 0.071 28.757 28.738 -0.088 0.000 0.911 98 Q HN 0.590 nan 8.270 nan 0.000 0.438 99 A N 0.181 122.956 122.820 -0.075 0.000 1.968 99 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 99 A C 2.183 179.731 177.584 -0.060 0.000 1.169 99 A CA 1.504 53.507 52.037 -0.056 0.000 0.638 99 A CB -0.427 18.549 19.000 -0.040 0.000 0.812 99 A HN 0.381 nan 8.150 nan 0.000 0.446 100 A N -1.080 121.694 122.820 -0.076 0.000 1.970 100 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 100 A C 2.097 179.620 177.584 -0.100 0.000 1.170 100 A CA 1.292 53.283 52.037 -0.076 0.000 0.645 100 A CB -0.403 18.549 19.000 -0.080 0.000 0.816 100 A HN 0.593 nan 8.150 nan 0.000 0.447 101 Q N -0.555 119.164 119.800 -0.135 0.000 2.050 101 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 101 Q C 2.470 178.409 176.000 -0.101 0.000 0.980 101 Q CA 1.501 57.214 55.803 -0.151 0.000 0.840 101 Q CB -0.320 28.316 28.738 -0.170 0.000 0.898 101 Q HN 0.678 nan 8.270 nan 0.000 0.424 102 A N 1.015 123.787 122.820 -0.080 0.000 1.877 102 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 102 A C 2.013 179.573 177.584 -0.041 0.000 1.186 102 A CA 1.337 53.341 52.037 -0.055 0.000 0.620 102 A CB -0.525 18.448 19.000 -0.045 0.000 0.822 102 A HN 0.232 nan 8.150 nan 0.000 0.443 103 R N -1.257 119.221 120.500 -0.036 0.000 2.112 103 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 103 R C 2.155 178.445 176.300 -0.018 0.000 1.137 103 R CA 1.816 57.904 56.100 -0.020 0.000 0.944 103 R CB -0.627 29.663 30.300 -0.017 0.000 0.857 103 R HN 0.502 nan 8.270 nan 0.000 0.435 104 L N 0.181 121.384 121.223 -0.033 0.000 2.046 104 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 104 L C 2.179 179.017 176.870 -0.053 0.000 1.077 104 L CA 2.261 57.080 54.840 -0.034 0.000 0.747 104 L CB -0.949 41.083 42.059 -0.045 0.000 0.896 104 L HN 0.247 nan 8.230 nan 0.000 0.432 105 G N -1.123 107.640 108.800 -0.062 0.000 2.440 105 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 105 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 105 G C 1.591 176.473 174.900 -0.031 0.000 1.154 105 G CA 0.803 45.866 45.100 -0.062 0.000 0.767 105 G HN 0.634 nan 8.290 nan 0.000 0.552 106 A N 0.791 123.601 122.820 -0.015 0.000 2.015 106 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 106 A C 2.066 179.665 177.584 0.025 0.000 1.163 106 A CA 2.027 54.068 52.037 0.005 0.000 0.646 106 A CB -0.284 18.718 19.000 0.004 0.000 0.806 106 A HN 0.291 nan 8.150 nan 0.000 0.448 107 D N -0.069 120.348 120.400 0.029 0.000 2.084 107 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 107 D C 2.102 178.461 176.300 0.098 0.000 0.985 107 D CA 1.549 55.588 54.000 0.065 0.000 0.826 107 D CB -0.406 40.439 40.800 0.075 0.000 0.978 107 D HN 0.500 nan 8.370 nan 0.000 0.456 108 M N 0.422 120.065 119.600 0.071 0.000 2.067 108 M HA -0.144 4.336 4.480 -0.000 0.000 0.260 108 M C 2.218 178.603 176.300 0.142 0.000 1.069 108 M CA 1.390 56.768 55.300 0.131 0.000 1.117 108 M CB -0.429 32.089 32.600 -0.136 0.000 1.334 108 M HN -0.058 nan 8.290 nan 0.000 0.407 109 E N 0.611 120.853 120.200 0.071 0.000 2.097 109 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 109 E C 1.649 178.286 176.600 0.062 0.000 1.000 109 E CA 1.437 57.874 56.400 0.062 0.000 0.804 109 E CB -0.051 29.670 29.700 0.035 0.000 0.740 109 E HN 0.389 nan 8.360 nan 0.000 0.454 110 D N -0.267 120.168 120.400 0.058 0.000 2.123 110 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 110 D C 1.997 178.316 176.300 0.031 0.000 0.992 110 D CA 0.832 54.860 54.000 0.046 0.000 0.833 110 D CB -0.293 40.539 40.800 0.054 0.000 0.954 110 D HN 0.039 nan 8.370 nan 0.000 0.455 111 V N 0.617 120.569 119.914 0.065 0.000 2.255 111 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 111 V C 2.754 178.874 176.094 0.043 0.000 1.051 111 V CA 1.551 63.883 62.300 0.054 0.000 1.018 111 V CB -0.569 31.337 31.823 0.138 0.000 0.641 111 V HN 0.305 nan 8.190 nan 0.000 0.445 112 C N 0.686 120.033 119.300 0.079 0.000 2.413 112 C HA -0.090 4.370 4.460 -0.000 0.000 0.276 112 C C 2.905 177.918 174.990 0.038 0.000 1.248 112 C CA 0.780 59.835 59.018 0.061 0.000 1.742 112 C CB -1.772 26.014 27.740 0.077 0.000 2.017 112 C HN 0.717 nan 8.230 nan 0.000 0.481 113 G N 0.067 108.886 108.800 0.031 0.000 2.448 113 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 113 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 113 G C 1.692 176.595 174.900 0.005 0.000 1.127 113 G CA 0.966 46.078 45.100 0.020 0.000 0.766 113 G HN 0.486 nan 8.290 nan 0.000 0.552 114 R N 0.371 120.855 120.500 -0.027 0.000 2.119 114 R HA 0.203 4.543 4.340 -0.000 0.000 0.222 114 R C 2.414 178.710 176.300 -0.007 0.000 1.088 114 R CA 0.759 56.817 56.100 -0.070 0.000 0.984 114 R CB -0.635 29.536 30.300 -0.214 0.000 0.884 114 R HN 0.386 nan 8.270 nan 0.000 0.447 115 L N -0.430 120.800 121.223 0.012 0.000 2.217 115 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 115 L C 2.084 179.016 176.870 0.104 0.000 1.107 115 L CA 0.655 55.537 54.840 0.069 0.000 0.783 115 L CB -0.373 41.711 42.059 0.041 0.000 0.919 115 L HN 0.010 nan 8.230 nan 0.000 0.442 116 V N -0.147 119.803 119.914 0.061 0.000 2.358 116 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 116 V C 2.510 178.625 176.094 0.037 0.000 1.047 116 V CA 1.730 64.056 62.300 0.044 0.000 1.035 116 V CB -0.464 31.377 31.823 0.031 0.000 0.658 116 V HN 0.521 nan 8.190 nan 0.000 0.452 117 Q N -0.758 119.069 119.800 0.044 0.000 2.096 117 Q HA -0.289 4.051 4.340 -0.000 0.000 0.204 117 Q C 2.268 178.306 176.000 0.062 0.000 0.982 117 Q CA 2.414 58.243 55.803 0.043 0.000 0.850 117 Q CB -0.312 28.453 28.738 0.046 0.000 0.901 117 Q HN 0.745 nan 8.270 nan 0.000 0.422 118 Y N 0.999 121.287 120.300 -0.019 0.000 2.145 118 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 118 Y C 2.397 178.287 175.900 -0.016 0.000 1.145 118 Y CA 2.055 60.144 58.100 -0.019 0.000 1.148 118 Y CB -0.327 38.114 38.460 -0.031 0.000 0.981 118 Y HN 0.024 nan 8.280 nan 0.000 0.507 119 R N -0.031 120.372 120.500 -0.161 0.000 2.091 119 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 119 R C 2.421 178.606 176.300 -0.192 0.000 1.136 119 R CA 1.590 57.562 56.100 -0.212 0.000 0.959 119 R CB -0.961 29.310 30.300 -0.049 0.000 0.856 119 R HN 0.561 nan 8.270 nan 0.000 0.437 120 G N 0.495 109.227 108.800 -0.113 0.000 2.421 120 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 120 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 120 G C 1.116 175.953 174.900 -0.104 0.000 1.171 120 G CA 0.653 45.703 45.100 -0.083 0.000 0.775 120 G HN 0.425 nan 8.290 nan 0.000 0.543 121 E N -0.101 120.027 120.200 -0.120 0.000 2.204 121 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 121 E C 2.621 179.121 176.600 -0.167 0.000 0.990 121 E CA 0.581 56.915 56.400 -0.109 0.000 0.821 121 E CB 0.009 29.670 29.700 -0.065 0.000 0.750 121 E HN 0.346 nan 8.360 nan 0.000 0.477 122 V N 1.209 120.947 119.914 -0.293 0.000 2.488 122 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 122 V C 2.272 178.272 176.094 -0.156 0.000 1.046 122 V CA 1.241 63.378 62.300 -0.272 0.000 1.053 122 V CB -0.265 31.320 31.823 -0.398 0.000 0.679 122 V HN 0.200 nan 8.190 nan 0.000 0.458 123 Q N 0.282 120.003 119.800 -0.132 0.000 2.135 123 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 123 Q C 2.340 178.304 176.000 -0.060 0.000 0.981 123 Q CA 1.903 57.658 55.803 -0.080 0.000 0.856 123 Q CB -0.652 28.046 28.738 -0.066 0.000 0.902 123 Q HN 0.636 nan 8.270 nan 0.000 0.425 124 A N -0.092 122.692 122.820 -0.060 0.000 2.168 124 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 124 A C 1.809 179.371 177.584 -0.036 0.000 1.152 124 A CA 0.743 52.755 52.037 -0.041 0.000 0.716 124 A CB -0.159 18.818 19.000 -0.037 0.000 0.794 124 A HN 0.167 nan 8.150 nan 0.000 0.465 125 M N -1.078 118.495 119.600 -0.045 0.000 2.506 125 M HA 0.225 4.705 4.480 -0.000 0.000 0.260 125 M C 0.585 176.868 176.300 -0.028 0.000 1.104 125 M CA 0.255 55.535 55.300 -0.034 0.000 1.112 125 M CB -1.108 31.468 32.600 -0.040 0.000 1.401 125 M HN 0.406 nan 8.290 nan 0.000 0.473 126 L N 0.709 121.913 121.223 -0.032 0.000 3.597 126 L HA -0.311 4.029 4.340 -0.000 0.000 0.440 126 L C 0.939 177.796 176.870 -0.021 0.000 1.277 126 L CA 0.225 55.050 54.840 -0.025 0.000 0.852 126 L CB -2.607 39.441 42.059 -0.019 0.000 1.708 126 L HN 0.641 nan 8.230 nan 0.000 0.885 127 G N -1.927 106.858 108.800 -0.025 0.000 2.213 127 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 127 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 127 G C 0.343 175.233 174.900 -0.016 0.000 0.991 127 G CA 0.402 45.490 45.100 -0.020 0.000 0.629 127 G HN 0.464 nan 8.290 nan 0.000 0.517 128 Q N 0.742 120.533 119.800 -0.016 0.000 2.540 128 Q HA 0.362 4.702 4.340 -0.000 0.000 0.256 128 Q C 0.956 176.951 176.000 -0.008 0.000 1.084 128 Q CA 0.615 56.411 55.803 -0.011 0.000 0.956 128 Q CB 0.554 29.286 28.738 -0.010 0.000 1.303 128 Q HN 0.389 nan 8.270 nan 0.000 0.509 129 S N 0.293 115.992 115.700 -0.002 0.000 2.673 129 S HA -0.052 4.418 4.470 -0.000 0.000 0.308 129 S C 0.812 175.419 174.600 0.011 0.000 1.246 129 S CA 0.395 58.597 58.200 0.004 0.000 1.077 129 S CB 0.066 63.269 63.200 0.005 0.000 0.814 129 S HN 0.680 nan 8.310 nan 0.000 0.503 130 T N 1.861 116.428 114.554 0.022 0.000 3.145 130 T HA 0.268 4.618 4.350 -0.000 0.000 0.255 130 T C 1.244 175.986 174.700 0.069 0.000 1.039 130 T CA -0.398 61.732 62.100 0.049 0.000 0.928 130 T CB 0.206 69.111 68.868 0.062 0.000 1.029 130 T HN 0.576 nan 8.240 nan 0.000 0.554 131 E N 2.591 122.814 120.200 0.038 0.000 2.058 131 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 131 E C 1.828 178.443 176.600 0.025 0.000 0.997 131 E CA 1.588 58.003 56.400 0.025 0.000 0.801 131 E CB -0.068 29.639 29.700 0.011 0.000 0.746 131 E HN 0.777 nan 8.360 nan 0.000 0.450 132 E N 0.242 120.459 120.200 0.028 0.000 2.150 132 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 132 E C 2.415 179.042 176.600 0.046 0.000 0.985 132 E CA 0.530 56.946 56.400 0.026 0.000 0.814 132 E CB -0.097 29.617 29.700 0.023 0.000 0.752 132 E HN 0.234 nan 8.360 nan 0.000 0.466 133 L N 0.510 121.781 121.223 0.080 0.000 2.046 133 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 133 L C 2.471 179.417 176.870 0.127 0.000 1.077 133 L CA 1.239 56.168 54.840 0.147 0.000 0.747 133 L CB -0.172 42.034 42.059 0.245 0.000 0.896 133 L HN 0.034 nan 8.230 nan 0.000 0.432 134 R N -1.060 119.484 120.500 0.072 0.000 2.148 134 R HA -0.096 4.244 4.340 -0.000 0.000 0.227 134 R C 2.119 178.376 176.300 -0.072 0.000 1.103 134 R CA 0.721 56.774 56.100 -0.078 0.000 0.983 134 R CB -0.357 29.905 30.300 -0.065 0.000 0.874 134 R HN 0.151 nan 8.270 nan 0.000 0.451 135 V N 0.749 120.647 119.914 -0.026 0.000 2.307 135 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 135 V C 2.155 178.238 176.094 -0.018 0.000 1.045 135 V CA 1.755 64.040 62.300 -0.026 0.000 1.024 135 V CB -0.381 31.436 31.823 -0.011 0.000 0.651 135 V HN 0.271 nan 8.190 nan 0.000 0.449 136 R N -0.482 120.020 120.500 0.004 0.000 2.120 136 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 136 R C 2.329 178.651 176.300 0.035 0.000 1.123 136 R CA 1.227 57.342 56.100 0.026 0.000 0.975 136 R CB -0.393 29.937 30.300 0.049 0.000 0.866 136 R HN 0.412 nan 8.270 nan 0.000 0.446 137 L N 0.333 121.544 121.223 -0.019 0.000 2.017 137 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 137 L C 2.341 179.164 176.870 -0.079 0.000 1.073 137 L CA 1.517 56.307 54.840 -0.083 0.000 0.745 137 L CB -0.442 41.433 42.059 -0.307 0.000 0.894 137 L HN 0.237 nan 8.230 nan 0.000 0.432 138 A N -1.380 121.381 122.820 -0.098 0.000 1.930 138 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 138 A C 2.471 180.036 177.584 -0.032 0.000 1.175 138 A CA 1.859 53.843 52.037 -0.088 0.000 0.627 138 A CB -0.628 18.315 19.000 -0.094 0.000 0.815 138 A HN 0.494 nan 8.150 nan 0.000 0.443 139 S N -1.623 114.074 115.700 -0.005 0.000 2.368 139 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 139 S C 2.127 176.764 174.600 0.061 0.000 1.029 139 S CA 1.456 59.664 58.200 0.013 0.000 0.988 139 S CB -0.512 62.690 63.200 0.002 0.000 0.838 139 S HN 0.723 nan 8.310 nan 0.000 0.462 140 H N 0.601 119.656 119.070 -0.026 0.000 2.363 140 H HA 0.092 4.648 4.556 0.000 0.000 0.301 140 H C 2.037 177.359 175.328 -0.009 0.000 1.074 140 H CA 1.415 57.457 56.048 -0.011 0.000 1.354 140 H CB -0.655 29.103 29.762 -0.007 0.000 1.397 140 H HN 0.364 nan 8.280 nan 0.000 0.516 141 L N 1.021 122.300 121.223 0.093 0.000 2.083 141 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 141 L C 2.756 179.646 176.870 0.034 0.000 1.083 141 L CA 1.487 56.332 54.840 0.008 0.000 0.752 141 L CB -0.627 41.390 42.059 -0.070 0.000 0.899 141 L HN 0.099 nan 8.230 nan 0.000 0.433 142 R N -0.563 119.956 120.500 0.031 0.000 2.083 142 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 142 R C 2.311 178.661 176.300 0.083 0.000 1.137 142 R CA 1.822 57.946 56.100 0.039 0.000 0.951 142 R CB -0.100 30.215 30.300 0.025 0.000 0.851 142 R HN 0.340 nan 8.270 nan 0.000 0.434 143 K N 0.165 120.624 120.400 0.097 0.000 2.063 143 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 143 K C 2.122 178.803 176.600 0.136 0.000 1.048 143 K CA 1.359 57.711 56.287 0.107 0.000 0.928 143 K CB -0.138 32.416 32.500 0.090 0.000 0.713 143 K HN 0.224 nan 8.250 nan 0.000 0.442 144 L N 0.516 121.835 121.223 0.161 0.000 2.056 144 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 144 L C 2.444 179.421 176.870 0.178 0.000 1.078 144 L CA 1.169 56.100 54.840 0.152 0.000 0.749 144 L CB -0.328 41.799 42.059 0.113 0.000 0.901 144 L HN 0.139 nan 8.230 nan 0.000 0.433 145 R N -0.039 120.570 120.500 0.181 0.000 2.148 145 R HA -0.152 4.188 4.340 -0.000 0.000 0.227 145 R C 2.197 178.714 176.300 0.363 0.000 1.103 145 R CA 0.895 57.169 56.100 0.291 0.000 0.983 145 R CB -0.158 30.220 30.300 0.130 0.000 0.874 145 R HN 0.308 nan 8.270 nan 0.000 0.451 146 K N 0.992 121.529 120.400 0.228 0.000 2.031 146 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 146 K C 2.217 178.900 176.600 0.138 0.000 1.049 146 K CA 1.143 57.537 56.287 0.178 0.000 0.939 146 K CB 0.029 32.603 32.500 0.123 0.000 0.717 146 K HN -0.057 nan 8.250 nan 0.000 0.438 147 R N 0.780 121.358 120.500 0.129 0.000 2.083 147 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 147 R C 2.310 178.674 176.300 0.106 0.000 1.137 147 R CA 1.474 57.636 56.100 0.102 0.000 0.951 147 R CB -0.453 29.906 30.300 0.099 0.000 0.851 147 R HN 0.235 nan 8.270 nan 0.000 0.434 148 L N 0.511 121.832 121.223 0.162 0.000 2.013 148 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 148 L C 2.275 179.190 176.870 0.074 0.000 1.073 148 L CA 1.428 56.369 54.840 0.169 0.000 0.753 148 L CB -0.345 41.913 42.059 0.331 0.000 0.890 148 L HN 0.359 nan 8.230 nan 0.000 0.432 149 L N 0.093 121.336 121.223 0.033 0.000 2.027 149 L HA -0.211 4.129 4.340 -0.000 0.000 0.206 149 L C 2.831 179.643 176.870 -0.097 0.000 1.074 149 L CA 2.037 56.755 54.840 -0.202 0.000 0.745 149 L CB -0.660 41.239 42.059 -0.266 0.000 0.898 149 L HN 0.342 nan 8.230 nan 0.000 0.433 150 R N -0.921 119.568 120.500 -0.019 0.000 2.152 150 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 150 R C 1.296 177.595 176.300 -0.003 0.000 1.117 150 R CA 1.767 57.862 56.100 -0.009 0.000 0.981 150 R CB -0.789 29.520 30.300 0.014 0.000 0.870 150 R HN 0.358 nan 8.270 nan 0.000 0.451 151 D N 1.151 121.555 120.400 0.007 0.000 2.234 151 D HA 0.004 4.644 4.640 -0.000 0.000 0.205 151 D C 1.847 178.153 176.300 0.010 0.000 0.962 151 D CA 1.344 55.349 54.000 0.007 0.000 0.855 151 D CB -0.016 40.792 40.800 0.014 0.000 0.951 151 D HN 0.424 nan 8.370 nan 0.000 0.500 152 A N 0.897 123.722 122.820 0.007 0.000 1.898 152 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 152 A C 1.963 179.581 177.584 0.058 0.000 1.181 152 A CA 1.840 53.908 52.037 0.052 0.000 0.620 152 A CB -0.607 18.382 19.000 -0.017 0.000 0.819 152 A HN 0.170 nan 8.150 nan 0.000 0.442 153 D N -0.224 120.170 120.400 -0.009 0.000 2.092 153 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 153 D C 1.653 177.968 176.300 0.024 0.000 0.994 153 D CA 1.731 55.730 54.000 -0.003 0.000 0.828 153 D CB -0.213 40.568 40.800 -0.031 0.000 0.963 153 D HN 0.397 nan 8.370 nan 0.000 0.450 154 D N -0.781 119.628 120.400 0.014 0.000 2.106 154 D HA -0.202 4.438 4.640 -0.000 0.000 0.191 154 D C 2.055 178.364 176.300 0.016 0.000 0.997 154 D CA 1.198 55.206 54.000 0.013 0.000 0.834 154 D CB -0.458 40.343 40.800 0.003 0.000 0.956 154 D HN 0.281 nan 8.370 nan 0.000 0.448 155 L N 0.510 121.739 121.223 0.011 0.000 2.079 155 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 155 L C 2.215 179.109 176.870 0.040 0.000 1.081 155 L CA 1.772 56.599 54.840 -0.021 0.000 0.752 155 L CB -0.756 41.260 42.059 -0.072 0.000 0.896 155 L HN 0.160 nan 8.230 nan 0.000 0.433 156 Q N -0.635 119.258 119.800 0.156 0.000 2.181 156 Q HA -0.243 4.097 4.340 -0.000 0.000 0.205 156 Q C 2.167 178.249 176.000 0.136 0.000 0.980 156 Q CA 1.910 57.849 55.803 0.227 0.000 0.862 156 Q CB -0.055 28.801 28.738 0.196 0.000 0.905 156 Q HN 0.582 nan 8.270 nan 0.000 0.429 157 K N 0.098 120.546 120.400 0.080 0.000 2.025 157 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 157 K C 2.114 178.749 176.600 0.058 0.000 1.049 157 K CA 0.932 57.255 56.287 0.061 0.000 0.933 157 K CB -0.024 32.499 32.500 0.039 0.000 0.714 157 K HN 0.103 nan 8.250 nan 0.000 0.438 158 R N 0.839 121.360 120.500 0.034 0.000 2.081 158 R HA -0.068 4.271 4.340 -0.000 0.000 0.235 158 R C 2.427 178.743 176.300 0.027 0.000 1.131 158 R CA 1.095 57.206 56.100 0.019 0.000 0.960 158 R CB -0.565 29.718 30.300 -0.029 0.000 0.856 158 R HN 0.161 nan 8.270 nan 0.000 0.436 159 L N 0.494 121.726 121.223 0.015 0.000 2.046 159 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 159 L C 2.690 179.651 176.870 0.151 0.000 1.077 159 L CA 1.304 56.175 54.840 0.052 0.000 0.747 159 L CB -0.515 41.616 42.059 0.120 0.000 0.896 159 L HN 0.242 nan 8.230 nan 0.000 0.432 160 A N -0.814 122.098 122.820 0.152 0.000 1.969 160 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 160 A C 2.272 179.924 177.584 0.114 0.000 1.169 160 A CA 1.479 53.600 52.037 0.141 0.000 0.635 160 A CB -0.620 18.448 19.000 0.112 0.000 0.810 160 A HN 0.218 nan 8.150 nan 0.000 0.445 161 V N -1.971 118.007 119.914 0.107 0.000 2.453 161 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 161 V C 2.249 178.417 176.094 0.124 0.000 1.048 161 V CA 1.762 64.118 62.300 0.092 0.000 1.049 161 V CB -0.843 31.027 31.823 0.079 0.000 0.672 161 V HN 0.704 nan 8.190 nan 0.000 0.457 162 Y N 0.375 120.672 120.300 -0.005 0.000 2.457 162 Y HA -0.160 4.390 4.550 -0.000 0.000 0.292 162 Y C 2.637 178.514 175.900 -0.038 0.000 1.125 162 Y CA 1.534 59.617 58.100 -0.028 0.000 1.254 162 Y CB -0.004 38.428 38.460 -0.046 0.000 1.012 162 Y HN 0.265 nan 8.280 nan 0.000 0.555 163 Q N -0.340 119.564 119.800 0.173 0.000 2.268 163 Q HA -0.246 4.094 4.340 -0.000 0.000 0.210 163 Q C 1.672 177.690 176.000 0.031 0.000 0.988 163 Q CA 1.715 57.575 55.803 0.095 0.000 0.883 163 Q CB -0.147 28.666 28.738 0.124 0.000 0.911 163 Q HN 0.526 nan 8.270 nan 0.000 0.430 164 A N -2.306 120.520 122.820 0.010 0.000 2.469 164 A HA 0.514 4.834 4.320 -0.000 0.000 0.245 164 A C 1.036 178.567 177.584 -0.088 0.000 1.221 164 A CA 0.663 52.682 52.037 -0.030 0.000 0.946 164 A CB 0.836 19.830 19.000 -0.009 0.000 1.049 164 A HN 0.509 nan 8.150 nan 0.000 0.529 165 G N -1.012 107.694 108.800 -0.156 0.000 2.483 165 G HA2 0.418 4.378 3.960 -0.000 0.000 0.196 165 G HA3 0.418 4.378 3.960 -0.000 0.000 0.196 165 G C 0.337 175.122 174.900 -0.193 0.000 2.335 165 G CA 0.296 45.257 45.100 -0.233 0.000 1.576 165 G HN 1.667 nan 8.290 nan 0.000 0.499 166 A N 0.000 122.768 122.820 -0.086 0.000 2.254 166 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 166 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 166 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486