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 2bsm_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.623 176.600 0.039 0.000 1.382 16 E CA 0.000 56.415 56.400 0.025 0.000 0.976 16 E CB 0.000 29.710 29.700 0.016 0.000 0.812 17 V N 2.932 122.856 119.914 0.016 0.000 2.407 17 V HA 0.556 4.676 4.120 -0.000 0.000 0.291 17 V C -0.637 175.438 176.094 -0.031 0.000 1.018 17 V CA -0.740 61.569 62.300 0.016 0.000 0.842 17 V CB 1.176 32.999 31.823 -0.000 0.000 0.996 17 V HN 0.461 nan 8.190 nan 0.000 0.426 18 E N 2.334 122.522 120.200 -0.020 0.000 2.231 18 E HA 0.585 4.935 4.350 -0.000 0.000 0.277 18 E C -0.636 175.801 176.600 -0.271 0.000 0.999 18 E CA -0.531 55.759 56.400 -0.184 0.000 0.827 18 E CB 1.777 31.358 29.700 -0.199 0.000 1.101 18 E HN 0.619 nan 8.360 nan 0.000 0.393 19 T N 2.542 116.809 114.554 -0.478 0.000 2.807 19 T HA 0.511 4.861 4.350 -0.000 0.000 0.279 19 T C -0.918 173.333 174.700 -0.748 0.000 0.993 19 T CA -0.536 61.286 62.100 -0.463 0.000 0.970 19 T CB 0.362 69.049 68.868 -0.301 0.000 0.950 19 T HN 0.218 nan 8.240 nan 0.000 0.441 20 F N 1.040 120.567 119.950 -0.705 0.000 2.577 20 F HA 0.699 5.227 4.527 0.000 0.000 0.318 20 F C 0.297 175.633 175.800 -0.774 0.000 1.065 20 F CA -1.211 56.300 58.000 -0.816 0.000 0.929 20 F CB 1.545 39.693 39.000 -1.420 0.000 1.237 20 F HN 0.613 nan 8.300 nan 0.000 0.468 21 A N 2.029 124.710 122.820 -0.232 0.000 2.290 21 A HA 0.632 4.952 4.320 -0.000 0.000 0.310 21 A C -0.930 176.679 177.584 0.042 0.000 1.202 21 A CA -0.472 51.499 52.037 -0.110 0.000 0.837 21 A CB -0.069 18.926 19.000 -0.008 0.000 1.139 21 A HN 0.525 nan 8.150 nan 0.000 0.509 22 F N 1.342 121.438 119.950 0.243 0.000 2.629 22 F HA 0.034 4.561 4.527 -0.000 0.000 0.377 22 F C 1.483 177.388 175.800 0.174 0.000 1.101 22 F CA 0.990 59.178 58.000 0.314 0.000 1.301 22 F CB 0.326 39.478 39.000 0.253 0.000 1.062 22 F HN 0.635 nan 8.300 nan 0.000 0.583 23 Q N 1.721 121.730 119.800 0.348 0.000 2.414 23 Q HA 0.089 4.429 4.340 -0.000 0.000 0.288 23 Q C 1.276 177.369 176.000 0.155 0.000 1.086 23 Q CA 0.271 56.192 55.803 0.197 0.000 0.943 23 Q CB 0.461 29.288 28.738 0.149 0.000 1.282 23 Q HN 0.843 nan 8.270 nan 0.000 0.438 24 A N 2.528 125.404 122.820 0.093 0.000 1.908 24 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 24 A C 1.683 179.278 177.584 0.019 0.000 1.181 24 A CA 1.996 54.067 52.037 0.057 0.000 0.627 24 A CB -0.342 18.679 19.000 0.035 0.000 0.818 24 A HN 0.834 nan 8.150 nan 0.000 0.445 25 E N -0.380 119.825 120.200 0.008 0.000 2.106 25 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 25 E C 1.677 178.226 176.600 -0.086 0.000 0.984 25 E CA 1.102 57.482 56.400 -0.034 0.000 0.806 25 E CB -0.312 29.372 29.700 -0.026 0.000 0.750 25 E HN 0.596 nan 8.360 nan 0.000 0.458 26 I N 0.887 121.409 120.570 -0.079 0.000 2.252 26 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 26 I C 2.181 178.116 176.117 -0.303 0.000 1.102 26 I CA 1.232 62.392 61.300 -0.233 0.000 1.385 26 I CB -0.783 37.150 38.000 -0.110 0.000 1.064 26 I HN 0.072 nan 8.210 nan 0.000 0.414 27 A N -0.386 122.351 122.820 -0.138 0.000 1.940 27 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 27 A C 2.267 179.768 177.584 -0.139 0.000 1.176 27 A CA 1.763 53.718 52.037 -0.135 0.000 0.631 27 A CB -0.679 18.344 19.000 0.039 0.000 0.814 27 A HN 0.520 nan 8.150 nan 0.000 0.446 28 Q N -1.217 118.520 119.800 -0.105 0.000 2.119 28 Q HA -0.106 4.234 4.340 -0.000 0.000 0.201 28 Q C 2.072 177.998 176.000 -0.125 0.000 0.972 28 Q CA 1.313 57.059 55.803 -0.096 0.000 0.847 28 Q CB -0.312 28.381 28.738 -0.076 0.000 0.903 28 Q HN 0.596 nan 8.270 nan 0.000 0.433 29 L N 0.280 121.406 121.223 -0.162 0.000 2.042 29 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 29 L C 2.009 178.789 176.870 -0.149 0.000 1.076 29 L CA 1.789 56.536 54.840 -0.154 0.000 0.749 29 L CB -0.206 41.717 42.059 -0.226 0.000 0.893 29 L HN 0.250 nan 8.230 nan 0.000 0.432 30 M N -1.821 117.640 119.600 -0.232 0.000 2.200 30 M HA -0.146 4.334 4.480 -0.000 0.000 0.265 30 M C 2.250 178.465 176.300 -0.142 0.000 1.066 30 M CA 1.453 56.612 55.300 -0.234 0.000 1.127 30 M CB -0.257 32.083 32.600 -0.434 0.000 1.379 30 M HN 0.203 nan 8.290 nan 0.000 0.420 31 S N 0.982 116.613 115.700 -0.116 0.000 2.402 31 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 31 S C 1.780 176.354 174.600 -0.043 0.000 1.021 31 S CA 0.904 59.066 58.200 -0.064 0.000 0.974 31 S CB -0.258 62.909 63.200 -0.054 0.000 0.800 31 S HN 0.432 nan 8.310 nan 0.000 0.484 32 L N 0.932 122.119 121.223 -0.060 0.000 2.056 32 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 32 L C 1.941 178.794 176.870 -0.027 0.000 1.078 32 L CA 1.295 56.100 54.840 -0.058 0.000 0.749 32 L CB -0.203 41.795 42.059 -0.102 0.000 0.901 32 L HN 0.254 nan 8.230 nan 0.000 0.433 33 I N -0.249 120.318 120.570 -0.005 0.000 2.315 33 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 33 I C 2.210 178.359 176.117 0.053 0.000 1.117 33 I CA 1.400 62.721 61.300 0.035 0.000 1.404 33 I CB -0.064 37.980 38.000 0.074 0.000 1.071 33 I HN 0.241 nan 8.210 nan 0.000 0.419 34 I N 0.295 120.890 120.570 0.042 0.000 2.500 34 I HA -0.172 3.998 4.170 -0.000 0.000 0.252 34 I C 1.682 177.836 176.117 0.061 0.000 1.142 34 I CA 0.968 62.304 61.300 0.060 0.000 1.451 34 I CB -0.162 37.866 38.000 0.046 0.000 1.093 34 I HN 0.285 nan 8.210 nan 0.000 0.430 35 N N -0.561 118.167 118.700 0.047 0.000 2.294 35 N HA 0.068 4.808 4.740 -0.000 0.000 0.186 35 N C 0.342 175.901 175.510 0.081 0.000 1.107 35 N CA 0.297 53.381 53.050 0.057 0.000 0.884 35 N CB 0.436 38.943 38.487 0.032 0.000 1.030 35 N HN 0.081 nan 8.380 nan 0.000 0.482 36 T N 1.936 116.534 114.554 0.073 0.000 2.834 36 T HA 0.073 4.423 4.350 -0.000 0.000 0.298 36 T C -0.139 174.666 174.700 0.175 0.000 0.966 36 T CA -0.265 61.896 62.100 0.102 0.000 1.141 36 T CB 0.099 68.992 68.868 0.042 0.000 0.905 36 T HN 0.012 nan 8.240 nan 0.000 0.535 37 F N 5.796 125.799 119.950 0.087 0.000 2.533 37 F HA 0.352 4.879 4.527 0.000 0.000 0.378 37 F C -0.476 175.440 175.800 0.192 0.000 1.070 37 F CA -0.504 57.560 58.000 0.107 0.000 1.172 37 F CB -0.114 38.927 39.000 0.068 0.000 1.085 37 F HN 0.580 nan 8.300 nan 0.000 0.552 38 Y N 4.774 124.711 120.300 -0.605 0.000 2.313 38 Y HA 0.233 4.783 4.550 -0.000 0.000 0.320 38 Y C -0.228 175.410 175.900 -0.436 0.000 1.171 38 Y CA -0.586 57.253 58.100 -0.434 0.000 1.093 38 Y CB 1.225 39.599 38.460 -0.144 0.000 1.224 38 Y HN 0.458 nan 8.280 nan 0.000 0.421 39 S N 3.167 118.299 115.700 -0.945 0.000 2.458 39 S HA -0.035 4.435 4.470 -0.000 0.000 0.223 39 S C 0.864 175.147 174.600 -0.528 0.000 1.019 39 S CA 0.343 58.164 58.200 -0.631 0.000 0.937 39 S CB -0.139 62.812 63.200 -0.415 0.000 0.788 39 S HN 0.738 nan 8.310 nan 0.000 0.511 40 N N 1.660 119.834 118.700 -0.877 0.000 3.243 40 N HA 0.063 4.803 4.740 -0.000 0.000 0.310 40 N C 0.686 176.077 175.510 -0.198 0.000 1.313 40 N CA -0.052 52.716 53.050 -0.470 0.000 1.204 40 N CB 0.028 38.288 38.487 -0.378 0.000 1.483 40 N HN 0.288 nan 8.380 nan 0.000 0.553 41 K N 0.373 120.737 120.400 -0.059 0.000 2.283 41 K HA -0.155 4.165 4.320 -0.000 0.000 0.202 41 K C 1.631 178.338 176.600 0.179 0.000 1.048 41 K CA 0.979 57.340 56.287 0.124 0.000 0.948 41 K CB 0.133 32.696 32.500 0.106 0.000 0.742 41 K HN 0.575 nan 8.250 nan 0.000 0.458 42 E N 1.533 121.833 120.200 0.166 0.000 2.333 42 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 42 E C 1.712 178.242 176.600 -0.117 0.000 1.007 42 E CA 1.065 57.517 56.400 0.088 0.000 0.845 42 E CB -0.691 29.153 29.700 0.240 0.000 0.766 42 E HN 0.461 nan 8.360 nan 0.000 0.507 43 I N 0.054 120.587 120.570 -0.062 0.000 2.700 43 I HA -0.155 4.015 4.170 -0.000 0.000 0.261 43 I C 2.292 178.286 176.117 -0.206 0.000 1.219 43 I CA 0.830 62.006 61.300 -0.207 0.000 1.463 43 I CB -1.002 36.918 38.000 -0.134 0.000 1.092 43 I HN 0.152 nan 8.210 nan 0.000 0.452 44 F N 0.986 120.839 119.950 -0.161 0.000 2.120 44 F HA -0.188 4.340 4.527 0.001 0.000 0.300 44 F C 1.970 177.670 175.800 -0.168 0.000 1.095 44 F CA 1.496 59.388 58.000 -0.179 0.000 1.249 44 F CB -1.157 37.703 39.000 -0.234 0.000 0.995 44 F HN 0.169 nan 8.300 nan 0.000 0.480 45 L N 1.090 121.425 121.223 -1.479 0.000 2.056 45 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 45 L C 2.801 179.415 176.870 -0.427 0.000 1.078 45 L CA 1.746 55.967 54.840 -1.032 0.000 0.749 45 L CB -0.984 40.449 42.059 -1.043 0.000 0.901 45 L HN 0.317 nan 8.230 nan 0.000 0.433 46 R N -0.634 119.656 120.500 -0.351 0.000 2.083 46 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 46 R C 2.012 178.222 176.300 -0.149 0.000 1.137 46 R CA 1.635 57.617 56.100 -0.198 0.000 0.951 46 R CB -0.173 29.994 30.300 -0.221 0.000 0.851 46 R HN 0.383 nan 8.270 nan 0.000 0.434 47 E N 0.776 120.884 120.200 -0.152 0.000 2.110 47 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 47 E C 2.123 178.687 176.600 -0.060 0.000 0.988 47 E CA 1.070 57.416 56.400 -0.091 0.000 0.804 47 E CB -0.195 29.464 29.700 -0.070 0.000 0.745 47 E HN 0.448 nan 8.360 nan 0.000 0.458 48 L N 0.158 121.341 121.223 -0.067 0.000 2.131 48 L HA -0.032 4.308 4.340 -0.000 0.000 0.206 48 L C 2.535 179.376 176.870 -0.049 0.000 1.087 48 L CA 0.523 55.344 54.840 -0.032 0.000 0.767 48 L CB -0.294 41.761 42.059 -0.007 0.000 0.917 48 L HN 0.054 nan 8.230 nan 0.000 0.441 49 I N -0.553 119.974 120.570 -0.072 0.000 2.226 49 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 49 I C 2.860 178.959 176.117 -0.029 0.000 1.100 49 I CA 1.562 62.830 61.300 -0.052 0.000 1.374 49 I CB -0.228 37.736 38.000 -0.060 0.000 1.057 49 I HN 0.263 nan 8.210 nan 0.000 0.413 50 S N 1.081 116.760 115.700 -0.034 0.000 2.383 50 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 50 S C 1.864 176.450 174.600 -0.023 0.000 1.026 50 S CA 1.577 59.767 58.200 -0.017 0.000 0.981 50 S CB -0.300 62.883 63.200 -0.029 0.000 0.818 50 S HN 0.371 nan 8.310 nan 0.000 0.472 51 N N 1.647 120.325 118.700 -0.036 0.000 2.069 51 N HA -0.024 4.716 4.740 -0.000 0.000 0.191 51 N C 1.980 177.454 175.510 -0.060 0.000 1.031 51 N CA 1.658 54.680 53.050 -0.046 0.000 0.852 51 N CB -0.918 37.542 38.487 -0.045 0.000 1.018 51 N HN 0.407 nan 8.380 nan 0.000 0.423 52 S N -0.157 115.506 115.700 -0.061 0.000 2.370 52 S HA -0.151 4.318 4.470 -0.000 0.000 0.226 52 S C 2.085 176.615 174.600 -0.117 0.000 1.033 52 S CA 1.304 59.453 58.200 -0.084 0.000 1.011 52 S CB -0.513 62.644 63.200 -0.072 0.000 0.852 52 S HN 0.424 nan 8.310 nan 0.000 0.457 53 S N 1.389 117.053 115.700 -0.060 0.000 2.359 53 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 53 S C 1.501 176.093 174.600 -0.013 0.000 1.035 53 S CA 1.652 59.846 58.200 -0.009 0.000 1.018 53 S CB -0.657 62.621 63.200 0.130 0.000 0.876 53 S HN 0.409 nan 8.310 nan 0.000 0.448 54 D N 1.460 121.853 120.400 -0.013 0.000 2.116 54 D HA -0.068 4.572 4.640 -0.000 0.000 0.193 54 D C 2.214 178.488 176.300 -0.043 0.000 0.998 54 D CA 1.469 55.458 54.000 -0.018 0.000 0.836 54 D CB -0.753 40.029 40.800 -0.030 0.000 0.951 54 D HN 0.515 nan 8.370 nan 0.000 0.449 55 A N 0.278 123.052 122.820 -0.076 0.000 1.930 55 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 55 A C 2.373 179.887 177.584 -0.117 0.000 1.175 55 A CA 0.828 52.814 52.037 -0.084 0.000 0.627 55 A CB -0.667 18.278 19.000 -0.092 0.000 0.815 55 A HN 0.206 nan 8.150 nan 0.000 0.443 56 L N -0.682 120.412 121.223 -0.215 0.000 2.109 56 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 56 L C 1.980 178.760 176.870 -0.150 0.000 1.086 56 L CA 1.175 55.799 54.840 -0.360 0.000 0.760 56 L CB -0.479 40.989 42.059 -0.986 0.000 0.910 56 L HN 0.253 nan 8.230 nan 0.000 0.437 57 D N 0.189 120.582 120.400 -0.011 0.000 2.144 57 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 57 D C 2.192 178.554 176.300 0.104 0.000 0.984 57 D CA 1.139 55.221 54.000 0.138 0.000 0.834 57 D CB 0.024 40.894 40.800 0.115 0.000 0.955 57 D HN 0.233 nan 8.370 nan 0.000 0.465 58 K N -0.126 120.302 120.400 0.046 0.000 2.057 58 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 58 K C 2.043 178.689 176.600 0.077 0.000 1.050 58 K CA 0.411 56.737 56.287 0.066 0.000 0.935 58 K CB -0.067 32.448 32.500 0.026 0.000 0.715 58 K HN 0.064 nan 8.250 nan 0.000 0.439 59 I N 1.569 122.147 120.570 0.013 0.000 2.315 59 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 59 I C 2.306 178.436 176.117 0.021 0.000 1.117 59 I CA 1.183 62.476 61.300 -0.012 0.000 1.404 59 I CB -0.222 37.739 38.000 -0.065 0.000 1.071 59 I HN 0.032 nan 8.210 nan 0.000 0.419 60 R N -0.924 119.612 120.500 0.059 0.000 2.073 60 R HA -0.267 4.073 4.340 -0.000 0.000 0.234 60 R C 2.493 178.850 176.300 0.094 0.000 1.134 60 R CA 1.975 58.127 56.100 0.087 0.000 0.952 60 R CB -0.727 29.666 30.300 0.155 0.000 0.850 60 R HN 0.416 nan 8.270 nan 0.000 0.433 61 Y N 1.683 121.996 120.300 0.021 0.000 2.207 61 Y HA -0.226 4.324 4.550 -0.001 0.000 0.287 61 Y C 1.929 177.831 175.900 0.004 0.000 1.156 61 Y CA 2.019 60.127 58.100 0.013 0.000 1.182 61 Y CB -0.040 38.429 38.460 0.014 0.000 0.979 61 Y HN 0.211 nan 8.280 nan 0.000 0.521 62 E N -0.707 119.504 120.200 0.017 0.000 2.072 62 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 62 E C 2.347 178.884 176.600 -0.105 0.000 0.985 62 E CA 1.475 57.841 56.400 -0.057 0.000 0.801 62 E CB -0.281 29.424 29.700 0.007 0.000 0.750 62 E HN 0.566 nan 8.360 nan 0.000 0.452 63 S N 0.980 116.638 115.700 -0.070 0.000 2.440 63 S HA -0.117 4.353 4.470 -0.000 0.000 0.238 63 S C 2.037 176.583 174.600 -0.090 0.000 1.010 63 S CA 0.571 58.731 58.200 -0.066 0.000 0.972 63 S CB -0.448 62.730 63.200 -0.038 0.000 0.774 63 S HN 0.191 nan 8.310 nan 0.000 0.501 64 L N 1.526 122.662 121.223 -0.144 0.000 2.083 64 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 64 L C 2.995 179.777 176.870 -0.145 0.000 1.083 64 L CA 1.771 56.518 54.840 -0.156 0.000 0.752 64 L CB -1.032 40.881 42.059 -0.245 0.000 0.899 64 L HN 0.684 nan 8.230 nan 0.000 0.433 65 T N -6.000 108.453 114.554 -0.169 0.000 2.990 65 T HA 0.036 4.386 4.350 -0.000 0.000 0.250 65 T C 0.398 175.049 174.700 -0.080 0.000 1.041 65 T CA -0.154 61.873 62.100 -0.121 0.000 1.010 65 T CB 0.329 69.114 68.868 -0.137 0.000 1.003 65 T HN 0.014 nan 8.240 nan 0.000 0.499 66 D N 1.752 122.105 120.400 -0.077 0.000 2.363 66 D HA 0.393 5.033 4.640 -0.000 0.000 0.258 66 D C -2.367 173.905 176.300 -0.047 0.000 1.259 66 D CA -2.384 51.585 54.000 -0.052 0.000 0.921 66 D CB 1.912 42.687 40.800 -0.042 0.000 1.201 66 D HN -0.074 nan 8.370 nan 0.000 0.524 67 P HA -0.103 nan 4.420 nan 0.000 0.222 67 P C 1.300 178.581 177.300 -0.031 0.000 1.147 67 P CA 0.761 63.840 63.100 -0.036 0.000 0.790 67 P CB 0.150 31.832 31.700 -0.030 0.000 0.780 68 S N -0.664 115.019 115.700 -0.028 0.000 2.500 68 S HA -0.099 4.371 4.470 -0.000 0.000 0.239 68 S C 1.713 176.296 174.600 -0.029 0.000 0.989 68 S CA 0.684 58.870 58.200 -0.024 0.000 0.951 68 S CB -0.840 62.349 63.200 -0.018 0.000 0.759 68 S HN 0.074 nan 8.310 nan 0.000 0.523 69 K N 1.284 121.662 120.400 -0.036 0.000 2.281 69 K HA 0.104 4.424 4.320 -0.000 0.000 0.203 69 K C 1.433 178.001 176.600 -0.052 0.000 1.046 69 K CA 0.715 56.973 56.287 -0.048 0.000 0.938 69 K CB -0.456 32.013 32.500 -0.052 0.000 0.737 69 K HN 0.496 nan 8.250 nan 0.000 0.458 70 L N 0.828 122.026 121.223 -0.042 0.000 2.653 70 L HA 0.016 4.356 4.340 -0.000 0.000 0.231 70 L C 0.901 177.750 176.870 -0.035 0.000 1.153 70 L CA -0.110 54.705 54.840 -0.041 0.000 0.933 70 L CB -0.031 42.007 42.059 -0.035 0.000 1.175 70 L HN -0.053 nan 8.230 nan 0.000 0.473 71 D N 0.419 120.800 120.400 -0.031 0.000 2.144 71 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 71 D C 2.022 178.308 176.300 -0.023 0.000 0.984 71 D CA 1.521 55.507 54.000 -0.024 0.000 0.834 71 D CB 0.087 40.876 40.800 -0.019 0.000 0.955 71 D HN 0.288 nan 8.370 nan 0.000 0.465 72 S N -0.514 115.168 115.700 -0.029 0.000 2.786 72 S HA 0.362 4.832 4.470 -0.000 0.000 0.223 72 S C 0.913 175.494 174.600 -0.032 0.000 0.956 72 S CA 0.155 58.339 58.200 -0.028 0.000 0.961 72 S CB -0.112 63.068 63.200 -0.033 0.000 0.784 72 S HN 0.307 nan 8.310 nan 0.000 0.519 73 G N 0.920 109.698 108.800 -0.036 0.000 3.162 73 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.599 73 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.599 73 G C -0.107 174.758 174.900 -0.059 0.000 1.335 73 G CA -0.809 44.263 45.100 -0.047 0.000 1.091 73 G HN 0.144 nan 8.290 nan 0.000 0.570 74 K N 0.402 120.769 120.400 -0.055 0.000 2.243 74 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 74 K C 0.865 177.419 176.600 -0.077 0.000 1.051 74 K CA 0.524 56.779 56.287 -0.053 0.000 0.970 74 K CB 0.329 32.807 32.500 -0.036 0.000 0.755 74 K HN 0.665 nan 8.250 nan 0.000 0.465 75 E N 1.679 121.800 120.200 -0.131 0.000 2.366 75 E HA 0.056 4.406 4.350 -0.000 0.000 0.266 75 E C -0.639 175.785 176.600 -0.294 0.000 1.015 75 E CA 0.174 56.432 56.400 -0.236 0.000 0.906 75 E CB 0.537 29.992 29.700 -0.409 0.000 0.979 75 E HN 0.116 nan 8.360 nan 0.000 0.443 76 L N 5.642 126.767 121.223 -0.163 0.000 2.324 76 L HA 0.417 4.757 4.340 -0.000 0.000 0.274 76 L C -0.058 176.868 176.870 0.094 0.000 1.012 76 L CA -0.455 54.348 54.840 -0.061 0.000 0.859 76 L CB 0.168 42.275 42.059 0.080 0.000 1.224 76 L HN 0.690 nan 8.230 nan 0.000 0.429 77 H N 2.131 121.210 119.070 0.015 0.000 2.948 77 H HA 0.720 5.275 4.556 -0.001 0.000 0.315 77 H C -1.498 173.827 175.328 -0.005 0.000 1.360 77 H CA -1.208 54.874 56.048 0.057 0.000 1.125 77 H CB 2.190 32.001 29.762 0.081 0.000 1.844 77 H HN 0.285 nan 8.280 nan 0.000 0.529 78 I N 1.316 121.951 120.570 0.109 0.000 2.499 78 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 78 I C -1.071 174.969 176.117 -0.129 0.000 1.048 78 I CA -0.442 60.841 61.300 -0.028 0.000 1.062 78 I CB 2.091 40.093 38.000 0.002 0.000 1.238 78 I HN 0.551 nan 8.210 nan 0.000 0.426 79 N N 6.423 124.993 118.700 -0.216 0.000 2.314 79 N HA 0.695 5.435 4.740 -0.000 0.000 0.304 79 N C -1.406 173.922 175.510 -0.304 0.000 1.073 79 N CA -0.814 52.066 53.050 -0.283 0.000 0.822 79 N CB 2.239 40.432 38.487 -0.489 0.000 1.280 79 N HN 0.330 nan 8.380 nan 0.000 0.489 80 L N 3.002 124.056 121.223 -0.281 0.000 2.319 80 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 80 L C -0.965 175.737 176.870 -0.280 0.000 1.005 80 L CA -0.572 54.144 54.840 -0.207 0.000 0.828 80 L CB 1.049 43.063 42.059 -0.075 0.000 1.227 80 L HN 0.446 nan 8.230 nan 0.000 0.415 81 I N 5.289 125.682 120.570 -0.295 0.000 2.437 81 I HA 0.332 4.502 4.170 -0.000 0.000 0.279 81 I C -2.288 173.783 176.117 -0.076 0.000 1.028 81 I CA -1.734 59.417 61.300 -0.247 0.000 1.142 81 I CB 1.678 39.447 38.000 -0.384 0.000 1.266 81 I HN 0.312 nan 8.210 nan 0.000 0.461 82 P HA 0.198 nan 4.420 nan 0.000 0.284 82 P C -0.973 176.346 177.300 0.032 0.000 1.253 82 P CA -0.468 62.647 63.100 0.025 0.000 0.800 82 P CB 1.270 33.001 31.700 0.050 0.000 0.961 83 N N 2.448 121.163 118.700 0.025 0.000 2.581 83 N HA 0.105 4.845 4.740 -0.000 0.000 0.279 83 N C 0.565 176.094 175.510 0.032 0.000 1.124 83 N CA -0.313 52.755 53.050 0.031 0.000 0.833 83 N CB 1.065 39.568 38.487 0.026 0.000 1.338 83 N HN 0.168 nan 8.380 nan 0.000 0.533 84 K N 1.504 121.924 120.400 0.033 0.000 2.148 84 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 84 K C 1.094 177.713 176.600 0.031 0.000 1.050 84 K CA 1.306 57.611 56.287 0.030 0.000 0.942 84 K CB 0.378 32.893 32.500 0.026 0.000 0.724 84 K HN 0.424 nan 8.250 nan 0.000 0.446 85 Q N 0.982 120.801 119.800 0.032 0.000 2.050 85 Q HA -0.137 4.202 4.340 -0.000 0.000 0.202 85 Q C 1.354 177.378 176.000 0.039 0.000 0.980 85 Q CA 1.589 57.412 55.803 0.032 0.000 0.840 85 Q CB -0.013 28.744 28.738 0.031 0.000 0.898 85 Q HN 0.241 nan 8.270 nan 0.000 0.424 86 D N -0.504 119.924 120.400 0.046 0.000 2.355 86 D HA -0.001 4.639 4.640 -0.000 0.000 0.218 86 D C -0.147 176.198 176.300 0.075 0.000 1.004 86 D CA 0.153 54.192 54.000 0.064 0.000 0.880 86 D CB 0.079 40.921 40.800 0.070 0.000 0.911 86 D HN 0.114 nan 8.370 nan 0.000 0.528 87 R N 0.864 121.396 120.500 0.053 0.000 3.264 87 R HA -0.161 4.179 4.340 -0.000 0.000 0.251 87 R C -0.976 175.346 176.300 0.037 0.000 0.971 87 R CA 0.897 57.026 56.100 0.048 0.000 0.658 87 R CB -2.162 28.170 30.300 0.053 0.000 1.095 87 R HN 0.331 nan 8.270 nan 0.000 0.443 88 T N -1.750 112.810 114.554 0.009 0.000 2.876 88 T HA 0.611 4.961 4.350 -0.000 0.000 0.289 88 T C -0.471 174.205 174.700 -0.040 0.000 1.014 88 T CA -1.138 60.929 62.100 -0.055 0.000 0.986 88 T CB 2.303 71.109 68.868 -0.104 0.000 1.021 88 T HN 0.156 nan 8.240 nan 0.000 0.458 89 L N 2.219 123.409 121.223 -0.054 0.000 2.305 89 L HA 0.683 5.022 4.340 -0.000 0.000 0.284 89 L C -0.441 176.390 176.870 -0.064 0.000 1.013 89 L CA 0.042 54.869 54.840 -0.021 0.000 0.819 89 L CB 1.672 43.764 42.059 0.056 0.000 1.227 89 L HN 0.945 nan 8.230 nan 0.000 0.417 90 T N 6.207 120.712 114.554 -0.082 0.000 2.797 90 T HA 0.640 4.989 4.350 -0.000 0.000 0.279 90 T C -0.436 174.192 174.700 -0.119 0.000 0.991 90 T CA -0.068 61.970 62.100 -0.104 0.000 0.979 90 T CB 0.914 69.710 68.868 -0.119 0.000 0.943 90 T HN 0.357 nan 8.240 nan 0.000 0.444 91 I N 3.361 123.876 120.570 -0.092 0.000 2.355 91 I HA 0.435 4.604 4.170 -0.000 0.000 0.288 91 I C -0.426 175.631 176.117 -0.100 0.000 0.999 91 I CA -0.637 60.603 61.300 -0.100 0.000 1.163 91 I CB 1.575 39.540 38.000 -0.058 0.000 1.316 91 I HN 0.297 nan 8.210 nan 0.000 0.454 92 V N 4.997 124.831 119.914 -0.133 0.000 2.555 92 V HA 0.664 4.784 4.120 -0.000 0.000 0.302 92 V C -0.694 175.355 176.094 -0.075 0.000 1.038 92 V CA -0.580 61.659 62.300 -0.101 0.000 0.887 92 V CB 1.830 33.577 31.823 -0.127 0.000 0.991 92 V HN 0.883 nan 8.190 nan 0.000 0.434 93 D N 0.813 121.193 120.400 -0.034 0.000 2.552 93 D HA 0.500 5.140 4.640 -0.000 0.000 0.239 93 D C 0.073 176.384 176.300 0.019 0.000 1.139 93 D CA -0.392 53.607 54.000 -0.001 0.000 0.914 93 D CB 1.999 42.764 40.800 -0.059 0.000 1.461 93 D HN 0.518 nan 8.370 nan 0.000 0.462 94 T N -1.660 112.913 114.554 0.030 0.000 3.258 94 T HA 0.527 4.877 4.350 -0.000 0.000 0.259 94 T C 0.874 175.522 174.700 -0.087 0.000 0.963 94 T CA -0.483 61.604 62.100 -0.022 0.000 0.919 94 T CB -0.329 68.509 68.868 -0.050 0.000 1.110 94 T HN 0.545 nan 8.240 nan 0.000 0.550 95 G N 0.823 109.562 108.800 -0.102 0.000 2.489 95 G HA2 0.468 4.428 3.960 -0.000 0.000 0.271 95 G HA3 0.468 4.428 3.960 -0.000 0.000 0.271 95 G C 0.789 175.629 174.900 -0.099 0.000 1.427 95 G CA -0.753 44.272 45.100 -0.125 0.000 1.057 95 G HN 0.398 nan 8.290 nan 0.000 0.532 96 I N -0.307 120.207 120.570 -0.093 0.000 2.493 96 I HA 0.181 4.351 4.170 -0.000 0.000 0.254 96 I C 1.426 177.484 176.117 -0.098 0.000 1.160 96 I CA 1.724 62.953 61.300 -0.119 0.000 1.445 96 I CB -0.436 37.523 38.000 -0.069 0.000 1.086 96 I HN 0.989 nan 8.210 nan 0.000 0.433 97 G N 0.677 109.467 108.800 -0.017 0.000 2.828 97 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.463 97 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.463 97 G C -0.492 174.491 174.900 0.139 0.000 1.394 97 G CA -0.210 44.914 45.100 0.041 0.000 0.862 97 G HN 0.222 nan 8.290 nan 0.000 0.540 98 M N 1.040 120.698 119.600 0.096 0.000 2.395 98 M HA 0.469 4.949 4.480 -0.000 0.000 0.307 98 M C 0.891 177.201 176.300 0.016 0.000 1.091 98 M CA -0.357 54.956 55.300 0.021 0.000 0.919 98 M CB 2.457 35.003 32.600 -0.091 0.000 1.662 98 M HN 1.086 nan 8.290 nan 0.000 0.440 99 T N -1.414 113.065 114.554 -0.124 0.000 2.802 99 T HA 0.150 4.500 4.350 -0.000 0.000 0.305 99 T C 0.988 175.559 174.700 -0.215 0.000 1.053 99 T CA -0.392 61.621 62.100 -0.144 0.000 1.058 99 T CB 1.021 69.746 68.868 -0.239 0.000 0.988 99 T HN 0.846 nan 8.240 nan 0.000 0.539 100 K N 0.706 120.869 120.400 -0.396 0.000 2.074 100 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 100 K C 2.430 178.831 176.600 -0.332 0.000 1.048 100 K CA 1.451 57.359 56.287 -0.632 0.000 0.926 100 K CB -0.850 31.100 32.500 -0.916 0.000 0.713 100 K HN 0.757 nan 8.250 nan 0.000 0.444 101 A N 1.444 124.123 122.820 -0.235 0.000 1.898 101 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 101 A C 1.666 179.148 177.584 -0.169 0.000 1.181 101 A CA 1.869 53.806 52.037 -0.168 0.000 0.620 101 A CB -0.479 18.449 19.000 -0.120 0.000 0.819 101 A HN 0.396 nan 8.150 nan 0.000 0.442 102 D N 0.248 120.540 120.400 -0.180 0.000 2.104 102 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 102 D C 1.990 178.154 176.300 -0.227 0.000 0.994 102 D CA 1.122 55.014 54.000 -0.180 0.000 0.830 102 D CB -0.382 40.316 40.800 -0.170 0.000 0.959 102 D HN 0.444 nan 8.370 nan 0.000 0.452 103 L N 0.536 121.612 121.223 -0.246 0.000 2.012 103 L HA -0.176 4.163 4.340 -0.000 0.000 0.210 103 L C 2.605 179.293 176.870 -0.304 0.000 1.073 103 L CA 0.889 55.551 54.840 -0.296 0.000 0.748 103 L CB -0.327 41.639 42.059 -0.154 0.000 0.891 103 L HN 0.022 nan 8.230 nan 0.000 0.431 104 I N -0.309 120.114 120.570 -0.245 0.000 2.202 104 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 104 I C 0.692 176.717 176.117 -0.154 0.000 1.091 104 I CA 1.091 62.241 61.300 -0.250 0.000 1.368 104 I CB -0.324 37.472 38.000 -0.339 0.000 1.058 104 I HN 0.245 nan 8.210 nan 0.000 0.410 105 N N 2.818 121.438 118.700 -0.132 0.000 3.193 105 N HA 0.021 4.761 4.740 -0.000 0.000 0.312 105 N C -0.613 174.843 175.510 -0.090 0.000 1.261 105 N CA 0.066 53.072 53.050 -0.074 0.000 1.208 105 N CB -0.481 37.969 38.487 -0.062 0.000 1.471 105 N HN 0.193 nan 8.380 nan 0.000 0.548 106 N N 1.109 119.755 118.700 -0.089 0.000 2.725 106 N HA -0.220 4.520 4.740 -0.000 0.000 0.251 106 N C -0.628 174.753 175.510 -0.215 0.000 1.031 106 N CA 0.491 53.518 53.050 -0.038 0.000 0.720 106 N CB -1.063 37.502 38.487 0.130 0.000 0.930 106 N HN 0.425 nan 8.380 nan 0.000 0.543 107 L N -2.143 118.822 121.223 -0.431 0.000 3.660 107 L HA -0.267 4.073 4.340 -0.000 0.000 0.440 107 L C 1.297 177.961 176.870 -0.342 0.000 1.262 107 L CA 1.185 55.689 54.840 -0.559 0.000 0.837 107 L CB -2.142 39.308 42.059 -1.015 0.000 1.689 107 L HN 0.638 nan 8.230 nan 0.000 0.890 108 G N -2.014 106.653 108.800 -0.223 0.000 2.153 108 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 108 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 108 G C 0.346 175.187 174.900 -0.097 0.000 0.994 108 G CA 0.828 45.841 45.100 -0.145 0.000 0.698 108 G HN 1.006 nan 8.290 nan 0.000 0.521 109 T N -1.813 112.696 114.554 -0.075 0.000 2.936 109 T HA 0.683 5.033 4.350 -0.000 0.000 0.282 109 T C 0.866 175.570 174.700 0.007 0.000 1.003 109 T CA -0.439 61.653 62.100 -0.014 0.000 1.005 109 T CB 1.710 70.608 68.868 0.051 0.000 1.097 109 T HN 1.134 nan 8.240 nan 0.000 0.532 110 I N -0.840 119.745 120.570 0.023 0.000 2.889 110 I HA 0.612 4.782 4.170 -0.000 0.000 0.315 110 I C 1.521 177.665 176.117 0.044 0.000 1.207 110 I CA -1.006 60.311 61.300 0.028 0.000 1.202 110 I CB -0.307 37.707 38.000 0.022 0.000 1.693 110 I HN 0.692 nan 8.210 nan 0.000 0.538 111 A N 2.347 125.201 122.820 0.055 0.000 2.019 111 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 111 A C 2.384 179.974 177.584 0.009 0.000 1.164 111 A CA 1.654 53.719 52.037 0.048 0.000 0.644 111 A CB -0.241 18.801 19.000 0.071 0.000 0.805 111 A HN 0.689 nan 8.150 nan 0.000 0.449 112 K N 0.473 120.886 120.400 0.021 0.000 2.025 112 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 112 K C 2.265 178.874 176.600 0.014 0.000 1.049 112 K CA 1.922 58.217 56.287 0.013 0.000 0.933 112 K CB -0.233 32.282 32.500 0.025 0.000 0.714 112 K HN 0.557 nan 8.250 nan 0.000 0.438 113 S N -0.570 115.145 115.700 0.026 0.000 2.414 113 S HA -0.002 4.468 4.470 -0.000 0.000 0.227 113 S C 2.207 176.840 174.600 0.054 0.000 1.022 113 S CA 0.696 58.916 58.200 0.034 0.000 0.958 113 S CB -0.524 62.698 63.200 0.036 0.000 0.797 113 S HN 0.464 nan 8.310 nan 0.000 0.493 114 G N 1.412 110.252 108.800 0.068 0.000 2.422 114 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.218 114 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.218 114 G C 1.451 176.409 174.900 0.096 0.000 1.146 114 G CA 1.372 46.541 45.100 0.115 0.000 0.769 114 G HN 0.543 nan 8.290 nan 0.000 0.547 115 T N 0.229 114.807 114.554 0.039 0.000 2.746 115 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 115 T C 2.205 176.893 174.700 -0.019 0.000 1.039 115 T CA 1.483 63.594 62.100 0.019 0.000 1.142 115 T CB -0.107 68.734 68.868 -0.045 0.000 0.866 115 T HN 0.395 nan 8.240 nan 0.000 0.444 116 K N 1.087 121.476 120.400 -0.020 0.000 2.002 116 K HA -0.061 4.259 4.320 -0.000 0.000 0.209 116 K C 2.561 179.127 176.600 -0.056 0.000 1.048 116 K CA 1.316 57.580 56.287 -0.038 0.000 0.930 116 K CB -0.378 32.114 32.500 -0.013 0.000 0.714 116 K HN 0.254 nan 8.250 nan 0.000 0.438 117 A N 1.144 123.958 122.820 -0.010 0.000 1.865 117 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 117 A C 2.041 179.463 177.584 -0.269 0.000 1.191 117 A CA 1.625 53.664 52.037 0.004 0.000 0.623 117 A CB -0.998 18.125 19.000 0.205 0.000 0.826 117 A HN 0.550 nan 8.150 nan 0.000 0.444 118 F N 0.035 119.541 119.950 -0.739 0.000 2.126 118 F HA -0.165 4.362 4.527 0.000 0.000 0.299 118 F C 2.214 177.626 175.800 -0.647 0.000 1.096 118 F CA 1.887 59.115 58.000 -1.287 0.000 1.255 118 F CB -0.455 38.047 39.000 -0.830 0.000 0.997 118 F HN 0.189 nan 8.300 nan 0.000 0.479 119 M N -0.431 118.903 119.600 -0.443 0.000 2.288 119 M HA -0.127 4.353 4.480 -0.000 0.000 0.266 119 M C 1.941 178.069 176.300 -0.287 0.000 1.072 119 M CA 1.312 56.359 55.300 -0.421 0.000 1.132 119 M CB -0.283 32.151 32.600 -0.277 0.000 1.386 119 M HN 0.082 nan 8.290 nan 0.000 0.432 120 E N 0.174 120.253 120.200 -0.202 0.000 2.204 120 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 120 E C 1.957 178.493 176.600 -0.107 0.000 0.989 120 E CA 1.049 57.377 56.400 -0.120 0.000 0.824 120 E CB -0.051 29.613 29.700 -0.060 0.000 0.756 120 E HN 0.498 nan 8.360 nan 0.000 0.477 121 A N 1.036 123.764 122.820 -0.154 0.000 1.874 121 A HA -0.078 4.241 4.320 -0.000 0.000 0.214 121 A C 2.132 179.647 177.584 -0.114 0.000 1.189 121 A CA 0.648 52.648 52.037 -0.063 0.000 0.615 121 A CB -0.496 18.529 19.000 0.042 0.000 0.830 121 A HN 0.124 nan 8.150 nan 0.000 0.443 122 L N -0.698 120.361 121.223 -0.274 0.000 2.127 122 L HA -0.272 4.068 4.340 -0.000 0.000 0.211 122 L C 3.349 180.124 176.870 -0.160 0.000 1.089 122 L CA 1.547 56.225 54.840 -0.270 0.000 0.757 122 L CB -0.853 40.923 42.059 -0.471 0.000 0.899 122 L HN 0.668 nan 8.230 nan 0.000 0.434 123 Q N 0.173 119.888 119.800 -0.141 0.000 2.016 123 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 123 Q C 2.206 178.175 176.000 -0.051 0.000 0.978 123 Q CA 1.346 57.096 55.803 -0.088 0.000 0.833 123 Q CB -0.985 27.704 28.738 -0.081 0.000 0.895 123 Q HN 0.564 nan 8.270 nan 0.000 0.427 124 A N -0.597 122.200 122.820 -0.038 0.000 2.247 124 A HA 0.442 4.762 4.320 -0.000 0.000 0.205 124 A C 1.957 179.544 177.584 0.005 0.000 1.261 124 A CA 1.235 53.267 52.037 -0.008 0.000 0.853 124 A CB -0.982 18.024 19.000 0.009 0.000 0.793 124 A HN 1.770 nan 8.150 nan 0.000 0.487 125 G N -1.882 106.915 108.800 -0.005 0.000 2.279 125 G HA2 0.081 4.041 3.960 -0.000 0.000 0.223 125 G HA3 0.081 4.041 3.960 -0.000 0.000 0.223 125 G C 0.710 175.627 174.900 0.028 0.000 1.015 125 G CA 0.224 45.332 45.100 0.013 0.000 0.621 125 G HN 1.710 nan 8.290 nan 0.000 0.506 126 A N 0.660 123.506 122.820 0.043 0.000 2.521 126 A HA 0.484 4.804 4.320 -0.000 0.000 0.237 126 A C 0.492 178.110 177.584 0.057 0.000 1.087 126 A CA 1.519 53.608 52.037 0.086 0.000 0.777 126 A CB -0.107 18.991 19.000 0.163 0.000 1.035 126 A HN 1.453 nan 8.150 nan 0.000 0.510 127 D N -1.214 119.248 120.400 0.103 0.000 2.497 127 D HA 0.486 5.126 4.640 -0.000 0.000 0.243 127 D C 0.527 176.878 176.300 0.086 0.000 1.039 127 D CA -0.830 53.205 54.000 0.058 0.000 1.052 127 D CB 0.659 41.526 40.800 0.112 0.000 1.344 127 D HN 0.236 nan 8.370 nan 0.000 0.553 128 I N 0.265 120.741 120.570 -0.157 0.000 2.530 128 I HA -0.246 3.924 4.170 -0.000 0.000 0.257 128 I C 2.179 178.266 176.117 -0.050 0.000 1.179 128 I CA 1.357 62.575 61.300 -0.135 0.000 1.440 128 I CB -0.402 37.156 38.000 -0.736 0.000 1.087 128 I HN 0.556 nan 8.210 nan 0.000 0.440 129 S N 0.735 116.447 115.700 0.020 0.000 2.469 129 S HA -0.150 4.320 4.470 -0.000 0.000 0.238 129 S C 1.703 176.332 174.600 0.048 0.000 0.998 129 S CA 0.989 59.247 58.200 0.097 0.000 0.957 129 S CB -0.387 62.913 63.200 0.166 0.000 0.764 129 S HN 0.471 nan 8.310 nan 0.000 0.514 130 M N 0.543 120.214 119.600 0.118 0.000 2.428 130 M HA 0.414 4.894 4.480 -0.000 0.000 0.239 130 M C 1.627 177.978 176.300 0.085 0.000 1.121 130 M CA -0.009 55.363 55.300 0.120 0.000 1.019 130 M CB -0.221 32.527 32.600 0.246 0.000 1.485 130 M HN 0.323 nan 8.290 nan 0.000 0.484 131 I N 0.712 121.198 120.570 -0.139 0.000 2.181 131 I HA -0.302 3.868 4.170 -0.000 0.000 0.247 131 I C 2.111 178.085 176.117 -0.237 0.000 1.081 131 I CA 1.897 62.828 61.300 -0.614 0.000 1.340 131 I CB -0.133 37.491 38.000 -0.626 0.000 1.036 131 I HN 0.418 nan 8.210 nan 0.000 0.417 132 G N -0.560 108.140 108.800 -0.166 0.000 2.448 132 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 132 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 132 G C 1.442 176.223 174.900 -0.197 0.000 1.127 132 G CA 0.482 45.500 45.100 -0.136 0.000 0.766 132 G HN 0.538 nan 8.290 nan 0.000 0.552 133 Q N -0.782 118.808 119.800 -0.350 0.000 2.364 133 Q HA -0.019 4.321 4.340 -0.000 0.000 0.209 133 Q C 1.002 176.564 176.000 -0.729 0.000 0.977 133 Q CA 0.705 56.161 55.803 -0.578 0.000 0.885 133 Q CB -0.100 28.194 28.738 -0.740 0.000 0.941 133 Q HN 0.669 nan 8.270 nan 0.000 0.464 134 F N -1.720 118.162 119.950 -0.114 0.000 2.653 134 F HA 0.356 4.884 4.527 0.000 0.000 0.304 134 F C 1.335 177.093 175.800 -0.070 0.000 1.092 134 F CA 0.187 58.140 58.000 -0.078 0.000 1.279 134 F CB 0.785 39.738 39.000 -0.078 0.000 1.044 134 F HN 0.011 nan 8.300 nan 0.000 0.564 135 G N 0.759 109.573 108.800 0.023 0.000 2.159 135 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.256 135 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.256 135 G C 0.521 175.462 174.900 0.069 0.000 0.977 135 G CA 0.472 45.588 45.100 0.027 0.000 0.652 135 G HN 0.637 nan 8.290 nan 0.000 0.531 136 V N -2.250 117.714 119.914 0.082 0.000 2.915 136 V HA 0.718 4.838 4.120 -0.000 0.000 0.364 136 V C 1.833 178.041 176.094 0.190 0.000 1.354 136 V CA 0.888 63.311 62.300 0.205 0.000 1.213 136 V CB -0.001 31.922 31.823 0.166 0.000 1.268 136 V HN 0.799 nan 8.190 nan 0.000 0.557 137 G N 0.838 109.676 108.800 0.063 0.000 2.450 137 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 137 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 137 G C 1.116 176.042 174.900 0.042 0.000 1.130 137 G CA 1.293 46.400 45.100 0.013 0.000 0.760 137 G HN 0.631 nan 8.290 nan 0.000 0.557 138 F N 1.217 121.107 119.950 -0.101 0.000 2.085 138 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 138 F C 2.244 177.932 175.800 -0.187 0.000 1.096 138 F CA 1.478 59.334 58.000 -0.240 0.000 1.227 138 F CB -0.421 38.279 39.000 -0.501 0.000 0.983 138 F HN 0.254 nan 8.300 nan 0.000 0.482 139 Y N 0.513 120.725 120.300 -0.147 0.000 2.574 139 Y HA -0.095 4.455 4.550 0.000 0.000 0.294 139 Y C 2.761 178.608 175.900 -0.089 0.000 1.142 139 Y CA 0.834 58.836 58.100 -0.164 0.000 1.314 139 Y CB -1.012 37.447 38.460 -0.002 0.000 0.991 139 Y HN 0.247 nan 8.280 nan 0.000 0.555 140 S N -0.306 115.393 115.700 -0.002 0.000 2.474 140 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 140 S C 2.257 176.820 174.600 -0.062 0.000 0.997 140 S CA 0.541 58.747 58.200 0.011 0.000 0.949 140 S CB -0.538 62.675 63.200 0.021 0.000 0.766 140 S HN 0.392 nan 8.310 nan 0.000 0.517 141 A N 1.112 123.786 122.820 -0.244 0.000 1.958 141 A HA -0.118 4.202 4.320 -0.000 0.000 0.221 141 A C 1.777 179.066 177.584 -0.493 0.000 1.178 141 A CA 1.581 53.356 52.037 -0.438 0.000 0.642 141 A CB -1.253 17.309 19.000 -0.729 0.000 0.816 141 A HN 0.696 nan 8.150 nan 0.000 0.453 142 Y N -0.122 120.052 120.300 -0.211 0.000 2.632 142 Y HA 0.111 4.661 4.550 0.000 0.000 0.301 142 Y C 1.797 177.646 175.900 -0.086 0.000 1.172 142 Y CA 0.297 58.328 58.100 -0.115 0.000 1.328 142 Y CB -0.394 38.035 38.460 -0.051 0.000 1.016 142 Y HN 0.220 nan 8.280 nan 0.000 0.529 143 L N -0.807 120.405 121.223 -0.018 0.000 2.141 143 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 143 L C 1.922 178.734 176.870 -0.098 0.000 1.094 143 L CA 1.242 56.075 54.840 -0.011 0.000 0.763 143 L CB -0.308 41.773 42.059 0.037 0.000 0.908 143 L HN 0.285 nan 8.230 nan 0.000 0.437 144 V N -5.103 114.643 119.914 -0.282 0.000 3.612 144 V HA 0.468 4.588 4.120 -0.000 0.000 0.268 144 V C 0.735 176.674 176.094 -0.257 0.000 1.365 144 V CA -0.011 62.099 62.300 -0.318 0.000 1.044 144 V CB 0.022 31.433 31.823 -0.688 0.000 0.820 144 V HN 0.099 nan 8.190 nan 0.000 0.444 145 A N 1.494 124.136 122.820 -0.296 0.000 2.304 145 A HA 0.684 5.004 4.320 -0.000 0.000 0.323 145 A C 0.886 178.411 177.584 -0.098 0.000 1.195 145 A CA 0.128 52.020 52.037 -0.240 0.000 0.826 145 A CB 1.109 19.872 19.000 -0.396 0.000 1.184 145 A HN 0.565 nan 8.150 nan 0.000 0.496 146 E N 1.800 122.007 120.200 0.011 0.000 2.250 146 E HA 0.083 4.433 4.350 -0.000 0.000 0.192 146 E C 0.537 177.237 176.600 0.167 0.000 0.986 146 E CA 0.575 57.037 56.400 0.103 0.000 0.849 146 E CB 0.190 29.939 29.700 0.082 0.000 0.797 146 E HN 0.486 nan 8.360 nan 0.000 0.482 147 K N 0.737 121.227 120.400 0.150 0.000 2.422 147 K HA 0.466 4.786 4.320 -0.000 0.000 0.251 147 K C -1.803 174.939 176.600 0.237 0.000 0.933 147 K CA -0.799 55.625 56.287 0.228 0.000 0.798 147 K CB 2.622 35.201 32.500 0.132 0.000 1.238 147 K HN -0.040 nan 8.250 nan 0.000 0.428 148 V N 2.055 122.135 119.914 0.278 0.000 2.656 148 V HA 0.460 4.580 4.120 -0.000 0.000 0.307 148 V C -0.919 175.466 176.094 0.485 0.000 1.051 148 V CA -0.742 61.723 62.300 0.274 0.000 0.893 148 V CB 2.140 34.046 31.823 0.139 0.000 0.999 148 V HN 0.876 nan 8.190 nan 0.000 0.426 149 T N 3.558 118.342 114.554 0.384 0.000 2.809 149 T HA 0.545 4.895 4.350 -0.000 0.000 0.284 149 T C -0.564 174.340 174.700 0.339 0.000 0.992 149 T CA -0.393 61.941 62.100 0.390 0.000 0.957 149 T CB 1.516 70.569 68.868 0.308 0.000 0.942 149 T HN 0.345 nan 8.240 nan 0.000 0.439 150 V N 5.450 125.623 119.914 0.432 0.000 2.357 150 V HA 0.472 4.592 4.120 -0.000 0.000 0.284 150 V C -0.102 176.100 176.094 0.179 0.000 1.018 150 V CA -0.761 61.660 62.300 0.203 0.000 0.841 150 V CB 0.952 32.764 31.823 -0.018 0.000 0.991 150 V HN 0.798 nan 8.190 nan 0.000 0.437 151 I N 4.182 124.818 120.570 0.110 0.000 2.354 151 I HA 0.580 4.750 4.170 -0.000 0.000 0.292 151 I C 0.084 176.239 176.117 0.064 0.000 0.989 151 I CA -0.003 61.358 61.300 0.102 0.000 1.188 151 I CB 1.925 39.974 38.000 0.083 0.000 1.342 151 I HN 0.592 nan 8.210 nan 0.000 0.457 152 T N 5.022 119.627 114.554 0.085 0.000 2.923 152 T HA 0.517 4.867 4.350 -0.000 0.000 0.311 152 T C -1.357 173.402 174.700 0.099 0.000 1.183 152 T CA -0.663 61.477 62.100 0.066 0.000 1.020 152 T CB 1.794 70.684 68.868 0.037 0.000 1.165 152 T HN 0.539 nan 8.240 nan 0.000 0.482 153 K N 2.627 123.074 120.400 0.079 0.000 2.601 153 K HA 0.433 4.753 4.320 -0.000 0.000 0.249 153 K C -1.513 175.148 176.600 0.103 0.000 0.966 153 K CA -0.722 55.620 56.287 0.091 0.000 0.827 153 K CB 0.730 33.257 32.500 0.045 0.000 1.178 153 K HN 0.710 nan 8.250 nan 0.000 0.437 154 H N 3.392 122.485 119.070 0.039 0.000 2.533 154 H HA 0.362 4.918 4.556 0.000 0.000 0.343 154 H C 0.119 175.462 175.328 0.025 0.000 1.160 154 H CA -0.312 55.750 56.048 0.023 0.000 1.218 154 H CB 1.617 31.392 29.762 0.023 0.000 1.566 154 H HN 0.655 nan 8.280 nan 0.000 0.522 155 N N 1.732 120.361 118.700 -0.120 0.000 2.205 155 N HA -0.141 4.598 4.740 -0.000 0.000 0.186 155 N C 0.140 175.745 175.510 0.158 0.000 1.015 155 N CA 1.090 54.140 53.050 -0.000 0.000 0.862 155 N CB 0.078 38.506 38.487 -0.098 0.000 0.986 155 N HN 0.578 nan 8.380 nan 0.000 0.429 156 D N 0.255 120.893 120.400 0.396 0.000 2.370 156 D HA 0.126 4.766 4.640 -0.000 0.000 0.230 156 D C -0.281 176.107 176.300 0.147 0.000 1.143 156 D CA 0.372 54.509 54.000 0.229 0.000 0.834 156 D CB 0.175 41.085 40.800 0.184 0.000 0.944 156 D HN 0.144 nan 8.370 nan 0.000 0.504 157 D N -0.624 119.875 120.400 0.165 0.000 2.725 157 D HA 0.089 4.729 4.640 -0.000 0.000 0.292 157 D C -0.636 175.748 176.300 0.141 0.000 1.288 157 D CA -0.413 53.683 54.000 0.161 0.000 0.784 157 D CB 1.305 42.217 40.800 0.187 0.000 1.308 157 D HN -0.336 nan 8.370 nan 0.000 0.429 158 E N 0.246 120.519 120.200 0.123 0.000 2.359 158 E HA 0.212 4.562 4.350 -0.000 0.000 0.255 158 E C -0.307 176.222 176.600 -0.119 0.000 1.191 158 E CA -0.416 55.955 56.400 -0.047 0.000 0.952 158 E CB 0.386 29.982 29.700 -0.172 0.000 1.152 158 E HN 0.325 nan 8.360 nan 0.000 0.496 159 Q N 0.635 120.312 119.800 -0.205 0.000 2.295 159 Q HA 0.190 4.530 4.340 -0.000 0.000 0.259 159 Q C -1.340 174.454 176.000 -0.343 0.000 0.976 159 Q CA 0.017 55.734 55.803 -0.143 0.000 0.923 159 Q CB 0.257 28.951 28.738 -0.074 0.000 1.185 159 Q HN 0.326 nan 8.270 nan 0.000 0.410 160 Y N 1.059 121.396 120.300 0.061 0.000 2.549 160 Y HA 0.688 5.238 4.550 -0.000 0.000 0.339 160 Y C -0.189 175.771 175.900 0.101 0.000 1.053 160 Y CA -0.979 57.170 58.100 0.082 0.000 1.105 160 Y CB 2.134 40.647 38.460 0.088 0.000 1.258 160 Y HN 0.649 nan 8.280 nan 0.000 0.478 161 A N 1.830 124.826 122.820 0.293 0.000 2.319 161 A HA 0.503 4.823 4.320 -0.000 0.000 0.310 161 A C -1.831 175.952 177.584 0.332 0.000 1.152 161 A CA -0.562 51.632 52.037 0.262 0.000 0.783 161 A CB 0.295 19.405 19.000 0.183 0.000 1.184 161 A HN 0.856 nan 8.150 nan 0.000 0.474 162 W N 2.147 123.524 121.300 0.129 0.000 2.512 162 W HA 0.663 5.323 4.660 0.000 0.000 0.335 162 W C -0.194 176.427 176.519 0.170 0.000 1.088 162 W CA -0.186 57.237 57.345 0.132 0.000 1.236 162 W CB 0.946 30.410 29.460 0.007 0.000 1.307 162 W HN 0.766 nan 8.180 nan 0.000 0.567 163 E N 3.719 123.717 120.200 -0.337 0.000 2.352 163 E HA 0.464 4.814 4.350 -0.000 0.000 0.280 163 E C -1.860 174.368 176.600 -0.621 0.000 0.930 163 E CA -0.628 55.620 56.400 -0.252 0.000 0.765 163 E CB 2.053 31.759 29.700 0.009 0.000 1.219 163 E HN 0.278 nan 8.360 nan 0.000 0.434 164 S N 1.562 117.106 115.700 -0.259 0.000 2.533 164 S HA 0.393 4.863 4.470 -0.000 0.000 0.271 164 S C -1.033 173.765 174.600 0.330 0.000 1.143 164 S CA -0.540 57.677 58.200 0.029 0.000 0.891 164 S CB 1.684 64.995 63.200 0.185 0.000 1.105 164 S HN 0.367 nan 8.310 nan 0.000 0.468 165 S N 2.730 118.581 115.700 0.251 0.000 2.562 165 S HA 0.647 5.117 4.470 -0.000 0.000 0.246 165 S C 0.730 175.461 174.600 0.217 0.000 1.056 165 S CA 0.143 58.512 58.200 0.281 0.000 1.042 165 S CB -0.140 63.153 63.200 0.155 0.000 0.822 165 S HN 1.559 nan 8.310 nan 0.000 0.465 166 A N 1.358 124.287 122.820 0.182 0.000 5.823 166 A HA 0.133 4.453 4.320 -0.000 0.000 0.273 166 A C 1.342 179.010 177.584 0.139 0.000 2.094 166 A CA 0.487 52.550 52.037 0.043 0.000 0.713 166 A CB -1.861 17.053 19.000 -0.143 0.000 1.132 166 A HN 1.867 nan 8.150 nan 0.000 0.363 167 G N -1.758 107.087 108.800 0.075 0.000 2.258 167 G HA2 0.327 4.287 3.960 -0.000 0.000 0.274 167 G HA3 0.327 4.287 3.960 -0.000 0.000 0.274 167 G C 1.366 176.345 174.900 0.132 0.000 1.021 167 G CA 1.143 46.293 45.100 0.084 0.000 0.798 167 G HN 3.189 nan 8.290 nan 0.000 0.507 168 G N -2.339 106.607 108.800 0.243 0.000 2.175 168 G HA2 0.198 4.158 3.960 -0.000 0.000 0.244 168 G HA3 0.198 4.158 3.960 -0.000 0.000 0.244 168 G C 0.504 175.604 174.900 0.333 0.000 0.982 168 G CA 1.349 46.638 45.100 0.315 0.000 0.641 168 G HN 2.644 nan 8.290 nan 0.000 0.527 169 S N -0.574 115.276 115.700 0.250 0.000 2.564 169 S HA 0.889 5.359 4.470 -0.000 0.000 0.274 169 S C -0.693 173.768 174.600 -0.232 0.000 1.124 169 S CA -0.205 57.914 58.200 -0.136 0.000 0.869 169 S CB 2.372 65.493 63.200 -0.131 0.000 1.105 169 S HN 1.724 nan 8.310 nan 0.000 0.472 170 F N -0.260 119.360 119.950 -0.551 0.000 2.603 170 F HA 0.898 5.425 4.527 0.000 0.000 0.317 170 F C -0.322 175.281 175.800 -0.329 0.000 1.066 170 F CA -0.652 56.993 58.000 -0.591 0.000 0.941 170 F CB 1.360 39.780 39.000 -0.966 0.000 1.291 170 F HN 0.765 nan 8.300 nan 0.000 0.472 171 T N -0.246 114.201 114.554 -0.177 0.000 2.918 171 T HA 0.823 5.173 4.350 -0.000 0.000 0.286 171 T C -1.163 173.615 174.700 0.131 0.000 1.026 171 T CA -0.804 61.280 62.100 -0.027 0.000 1.031 171 T CB 1.687 70.527 68.868 -0.047 0.000 1.046 171 T HN 0.724 nan 8.240 nan 0.000 0.479 172 V N 2.391 122.469 119.914 0.272 0.000 2.638 172 V HA 0.734 4.854 4.120 -0.000 0.000 0.306 172 V C -0.243 176.012 176.094 0.268 0.000 1.052 172 V CA -1.095 61.392 62.300 0.312 0.000 0.885 172 V CB 1.682 33.725 31.823 0.367 0.000 0.999 172 V HN 1.155 nan 8.190 nan 0.000 0.424 173 R N 1.020 121.683 120.500 0.273 0.000 2.771 173 R HA 0.732 5.072 4.340 -0.000 0.000 0.274 173 R C -0.463 176.002 176.300 0.274 0.000 0.987 173 R CA -0.719 55.521 56.100 0.232 0.000 0.908 173 R CB 1.634 32.012 30.300 0.130 0.000 1.213 173 R HN 0.627 nan 8.270 nan 0.000 0.468 174 T N -1.046 113.596 114.554 0.146 0.000 2.738 174 T HA 0.054 4.404 4.350 -0.000 0.000 0.293 174 T C -0.187 174.458 174.700 -0.091 0.000 0.913 174 T CA -0.594 61.413 62.100 -0.155 0.000 1.103 174 T CB 0.573 69.332 68.868 -0.182 0.000 0.880 174 T HN 0.601 nan 8.240 nan 0.000 0.526 175 D N 3.389 123.726 120.400 -0.104 0.000 2.338 175 D HA 0.171 4.811 4.640 -0.000 0.000 0.255 175 D C 1.419 177.689 176.300 -0.050 0.000 1.237 175 D CA -0.208 53.773 54.000 -0.032 0.000 0.883 175 D CB 0.873 41.678 40.800 0.008 0.000 1.087 175 D HN 0.683 nan 8.370 nan 0.000 0.485 176 T N 0.391 114.930 114.554 -0.025 0.000 3.060 176 T HA 0.268 4.617 4.350 -0.000 0.000 0.249 176 T C 1.310 176.006 174.700 -0.006 0.000 1.079 176 T CA -0.092 61.995 62.100 -0.022 0.000 1.013 176 T CB 0.249 69.108 68.868 -0.015 0.000 0.975 176 T HN 0.277 nan 8.240 nan 0.000 0.518 177 G N 1.293 110.095 108.800 0.004 0.000 2.522 177 G HA2 0.233 4.193 3.960 -0.000 0.000 0.223 177 G HA3 0.233 4.193 3.960 -0.000 0.000 0.223 177 G C -0.213 174.694 174.900 0.011 0.000 1.565 177 G CA -0.587 44.520 45.100 0.013 0.000 1.053 177 G HN 0.348 nan 8.290 nan 0.000 0.547 178 E N 2.015 122.226 120.200 0.018 0.000 2.603 178 E HA 0.142 4.492 4.350 -0.000 0.000 0.242 178 E C -1.767 174.842 176.600 0.015 0.000 1.083 178 E CA -1.289 55.122 56.400 0.019 0.000 0.950 178 E CB 0.267 29.982 29.700 0.026 0.000 0.952 178 E HN 0.086 nan 8.360 nan 0.000 0.498 179 P HA -0.024 nan 4.420 nan 0.000 0.268 179 P C 0.103 177.412 177.300 0.015 0.000 1.205 179 P CA 0.258 63.362 63.100 0.007 0.000 0.771 179 P CB 0.692 32.394 31.700 0.004 0.000 0.858 180 M N 0.116 119.725 119.600 0.015 0.000 2.300 180 M HA 0.342 4.822 4.480 -0.000 0.000 0.313 180 M C 0.998 177.308 176.300 0.017 0.000 0.988 180 M CA 0.621 55.934 55.300 0.021 0.000 1.012 180 M CB 0.479 33.092 32.600 0.023 0.000 1.586 180 M HN 0.466 nan 8.290 nan 0.000 0.562 181 G N 2.370 111.175 108.800 0.009 0.000 4.365 181 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.214 181 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.214 181 G C 0.153 175.049 174.900 -0.006 0.000 1.450 181 G CA 0.322 45.423 45.100 0.002 0.000 0.937 181 G HN 0.667 nan 8.290 nan 0.000 0.625 182 R N 0.138 120.633 120.500 -0.009 0.000 2.633 182 R HA 0.551 4.891 4.340 -0.000 0.000 0.255 182 R C -0.048 176.239 176.300 -0.021 0.000 1.106 182 R CA 0.702 56.788 56.100 -0.024 0.000 0.959 182 R CB 0.877 31.144 30.300 -0.054 0.000 1.259 182 R HN 2.277 nan 8.270 nan 0.000 0.453 183 G N 0.847 109.635 108.800 -0.020 0.000 2.302 183 G HA2 0.066 4.026 3.960 -0.000 0.000 0.276 183 G HA3 0.066 4.026 3.960 -0.000 0.000 0.276 183 G C -1.585 173.307 174.900 -0.014 0.000 1.316 183 G CA -0.481 44.605 45.100 -0.023 0.000 0.988 183 G HN 0.532 nan 8.290 nan 0.000 0.479 184 T N 0.584 115.123 114.554 -0.025 0.000 2.921 184 T HA 0.634 4.984 4.350 -0.000 0.000 0.297 184 T C -0.730 173.952 174.700 -0.030 0.000 1.013 184 T CA -0.584 61.497 62.100 -0.032 0.000 0.990 184 T CB 2.013 70.842 68.868 -0.065 0.000 1.023 184 T HN 0.599 nan 8.240 nan 0.000 0.447 185 K N 2.531 122.921 120.400 -0.017 0.000 2.358 185 K HA 0.654 4.974 4.320 -0.000 0.000 0.260 185 K C -1.271 175.326 176.600 -0.006 0.000 0.956 185 K CA -0.626 55.649 56.287 -0.020 0.000 0.834 185 K CB 1.354 33.850 32.500 -0.006 0.000 1.102 185 K HN 0.348 nan 8.250 nan 0.000 0.431 186 V N 6.379 126.284 119.914 -0.016 0.000 2.357 186 V HA 0.386 4.506 4.120 -0.000 0.000 0.284 186 V C -0.173 175.906 176.094 -0.024 0.000 1.018 186 V CA -0.729 61.578 62.300 0.011 0.000 0.841 186 V CB 1.130 32.972 31.823 0.031 0.000 0.991 186 V HN 0.649 nan 8.190 nan 0.000 0.437 187 I N 6.226 126.777 120.570 -0.031 0.000 2.330 187 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 187 I C -0.391 175.579 176.117 -0.244 0.000 1.001 187 I CA -0.308 60.903 61.300 -0.148 0.000 1.193 187 I CB 1.253 39.155 38.000 -0.164 0.000 1.345 187 I HN 0.361 nan 8.210 nan 0.000 0.461 188 L N 6.249 127.319 121.223 -0.254 0.000 2.259 188 L HA 0.329 4.669 4.340 -0.000 0.000 0.288 188 L C 0.004 176.692 176.870 -0.302 0.000 1.051 188 L CA -0.647 54.037 54.840 -0.259 0.000 0.824 188 L CB 0.040 41.963 42.059 -0.226 0.000 1.206 188 L HN 0.513 nan 8.230 nan 0.000 0.429 189 H N 5.327 124.365 119.070 -0.053 0.000 3.089 189 H HA 0.210 4.766 4.556 0.000 0.000 0.262 189 H C 0.080 175.375 175.328 -0.056 0.000 1.160 189 H CA -0.247 55.782 56.048 -0.031 0.000 1.482 189 H CB 0.443 30.204 29.762 -0.000 0.000 1.511 189 H HN 0.450 nan 8.280 nan 0.000 0.483 190 L N 3.062 124.294 121.223 0.015 0.000 2.456 190 L HA 0.054 4.394 4.340 -0.000 0.000 0.272 190 L C 1.020 177.898 176.870 0.014 0.000 1.189 190 L CA -0.088 54.739 54.840 -0.022 0.000 0.846 190 L CB 0.569 42.624 42.059 -0.006 0.000 1.111 190 L HN 0.387 nan 8.230 nan 0.000 0.475 191 K N 1.896 122.295 120.400 -0.001 0.000 2.469 191 K HA -0.095 4.225 4.320 -0.000 0.000 0.274 191 K C 0.994 177.612 176.600 0.029 0.000 0.983 191 K CA 0.079 56.379 56.287 0.022 0.000 0.974 191 K CB 0.592 33.105 32.500 0.021 0.000 0.913 191 K HN 0.552 nan 8.250 nan 0.000 0.493 192 E N 1.787 122.005 120.200 0.031 0.000 2.097 192 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 192 E C 0.939 177.554 176.600 0.025 0.000 1.000 192 E CA 1.857 58.274 56.400 0.028 0.000 0.804 192 E CB 0.133 29.850 29.700 0.027 0.000 0.740 192 E HN 0.641 nan 8.360 nan 0.000 0.454 193 D N -0.606 119.811 120.400 0.029 0.000 2.319 193 D HA -0.088 4.552 4.640 -0.000 0.000 0.230 193 D C 0.498 176.814 176.300 0.027 0.000 1.094 193 D CA 0.235 54.251 54.000 0.026 0.000 0.856 193 D CB 0.254 41.074 40.800 0.033 0.000 0.915 193 D HN 0.122 nan 8.370 nan 0.000 0.517 194 Q N 0.173 119.997 119.800 0.040 0.000 2.141 194 Q HA 0.084 4.424 4.340 -0.000 0.000 0.248 194 Q C 1.046 177.091 176.000 0.075 0.000 0.834 194 Q CA 0.159 56.013 55.803 0.086 0.000 1.096 194 Q CB 0.713 29.525 28.738 0.124 0.000 1.189 194 Q HN 0.437 nan 8.270 nan 0.000 0.471 195 T N -2.730 111.829 114.554 0.010 0.000 3.160 195 T HA -0.084 4.266 4.350 -0.000 0.000 0.257 195 T C 1.400 176.069 174.700 -0.052 0.000 1.147 195 T CA 0.735 62.837 62.100 0.004 0.000 1.064 195 T CB 0.016 68.885 68.868 0.003 0.000 0.949 195 T HN 0.473 nan 8.240 nan 0.000 0.526 196 E N 0.337 120.431 120.200 -0.176 0.000 2.265 196 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 196 E C 0.736 177.151 176.600 -0.309 0.000 0.996 196 E CA 0.795 57.022 56.400 -0.289 0.000 0.832 196 E CB -0.624 28.812 29.700 -0.440 0.000 0.756 196 E HN 0.672 nan 8.360 nan 0.000 0.491 197 Y N 0.718 121.054 120.300 0.061 0.000 2.471 197 Y HA 0.223 4.773 4.550 -0.001 0.000 0.286 197 Y C 1.464 177.409 175.900 0.076 0.000 1.188 197 Y CA 0.217 58.382 58.100 0.108 0.000 1.286 197 Y CB 0.189 38.775 38.460 0.210 0.000 1.072 197 Y HN 0.044 nan 8.280 nan 0.000 0.517 198 L N -0.715 120.576 121.223 0.114 0.000 2.640 198 L HA 0.157 4.497 4.340 -0.000 0.000 0.230 198 L C 0.334 177.233 176.870 0.047 0.000 1.123 198 L CA 0.071 54.957 54.840 0.077 0.000 0.900 198 L CB 0.196 42.286 42.059 0.052 0.000 1.146 198 L HN -0.033 nan 8.230 nan 0.000 0.484 199 E N 1.169 121.385 120.200 0.025 0.000 2.259 199 E HA -0.008 4.342 4.350 -0.000 0.000 0.281 199 E C 0.625 177.239 176.600 0.024 0.000 1.037 199 E CA 0.049 56.455 56.400 0.010 0.000 0.854 199 E CB 1.794 31.481 29.700 -0.022 0.000 1.051 199 E HN 0.164 nan 8.360 nan 0.000 0.409 200 E N 4.220 124.435 120.200 0.025 0.000 2.049 200 E HA -0.269 4.081 4.350 -0.000 0.000 0.198 200 E C 1.444 178.055 176.600 0.019 0.000 1.007 200 E CA 1.344 57.761 56.400 0.028 0.000 0.809 200 E CB 0.202 29.917 29.700 0.025 0.000 0.749 200 E HN 0.369 nan 8.360 nan 0.000 0.450 201 R N -0.173 120.331 120.500 0.007 0.000 2.096 201 R HA -0.210 4.130 4.340 -0.000 0.000 0.240 201 R C 2.605 178.905 176.300 -0.001 0.000 1.139 201 R CA 1.840 57.939 56.100 -0.001 0.000 0.952 201 R CB -0.317 29.978 30.300 -0.009 0.000 0.854 201 R HN 0.045 nan 8.270 nan 0.000 0.436 202 R N 0.990 121.490 120.500 -0.000 0.000 2.073 202 R HA -0.011 4.329 4.340 -0.000 0.000 0.229 202 R C 2.041 178.372 176.300 0.052 0.000 1.120 202 R CA 1.309 57.413 56.100 0.007 0.000 0.967 202 R CB -0.380 29.899 30.300 -0.036 0.000 0.862 202 R HN 0.194 nan 8.270 nan 0.000 0.436 203 I N 0.466 121.075 120.570 0.065 0.000 2.202 203 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 203 I C 2.162 178.294 176.117 0.025 0.000 1.091 203 I CA 1.386 62.728 61.300 0.071 0.000 1.368 203 I CB -0.286 37.756 38.000 0.071 0.000 1.058 203 I HN 0.145 nan 8.210 nan 0.000 0.410 204 K N 0.573 120.982 120.400 0.015 0.000 2.044 204 K HA -0.292 4.028 4.320 -0.000 0.000 0.210 204 K C 2.113 178.700 176.600 -0.022 0.000 1.049 204 K CA 2.065 58.350 56.287 -0.004 0.000 0.927 204 K CB -0.245 32.253 32.500 -0.003 0.000 0.713 204 K HN 0.386 nan 8.250 nan 0.000 0.443 205 E N 1.001 121.190 120.200 -0.018 0.000 2.051 205 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 205 E C 1.993 178.560 176.600 -0.055 0.000 0.991 205 E CA 1.096 57.474 56.400 -0.036 0.000 0.799 205 E CB -0.033 29.653 29.700 -0.024 0.000 0.748 205 E HN 0.265 nan 8.360 nan 0.000 0.449 206 I N 0.649 121.208 120.570 -0.018 0.000 2.252 206 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 206 I C 2.425 178.511 176.117 -0.050 0.000 1.102 206 I CA 0.641 61.932 61.300 -0.014 0.000 1.385 206 I CB -0.121 37.899 38.000 0.033 0.000 1.064 206 I HN 0.070 nan 8.210 nan 0.000 0.414 207 V N 0.886 120.768 119.914 -0.052 0.000 2.343 207 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 207 V C 2.534 178.570 176.094 -0.097 0.000 1.051 207 V CA 1.728 63.990 62.300 -0.063 0.000 1.036 207 V CB -0.690 31.105 31.823 -0.047 0.000 0.654 207 V HN 0.397 nan 8.190 nan 0.000 0.451 208 K N 0.238 120.575 120.400 -0.104 0.000 2.097 208 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 208 K C 2.303 178.783 176.600 -0.199 0.000 1.049 208 K CA 1.714 57.918 56.287 -0.138 0.000 0.933 208 K CB -0.090 32.347 32.500 -0.105 0.000 0.717 208 K HN 0.398 nan 8.250 nan 0.000 0.442 209 K N -0.804 119.459 120.400 -0.230 0.000 2.076 209 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 209 K C 1.314 177.666 176.600 -0.413 0.000 1.051 209 K CA 1.153 57.219 56.287 -0.367 0.000 0.949 209 K CB 0.133 32.325 32.500 -0.514 0.000 0.726 209 K HN 0.243 nan 8.250 nan 0.000 0.443 210 H N -1.707 117.288 119.070 -0.124 0.000 2.986 210 H HA 0.282 4.838 4.556 0.001 0.000 0.267 210 H C 0.026 175.277 175.328 -0.127 0.000 1.072 210 H CA 0.104 56.084 56.048 -0.114 0.000 1.202 210 H CB 1.425 31.125 29.762 -0.103 0.000 1.535 210 H HN -0.010 nan 8.280 nan 0.000 0.522 211 S N 1.156 116.819 115.700 -0.061 0.000 3.041 211 S HA -0.005 4.465 4.470 -0.000 0.000 0.250 211 S C 1.699 176.213 174.600 -0.144 0.000 0.898 211 S CA -0.347 57.811 58.200 -0.070 0.000 1.100 211 S CB 0.758 63.932 63.200 -0.043 0.000 1.149 211 S HN 0.399 nan 8.310 nan 0.000 0.540 212 Q N 0.572 120.177 119.800 -0.325 0.000 2.230 212 Q HA 0.034 4.374 4.340 -0.000 0.000 0.202 212 Q C -0.317 175.424 176.000 -0.432 0.000 0.963 212 Q CA 1.305 56.813 55.803 -0.491 0.000 0.866 212 Q CB -0.425 27.844 28.738 -0.782 0.000 0.931 212 Q HN 0.532 nan 8.270 nan 0.000 0.452 213 F N 1.892 121.842 119.950 -0.001 0.000 2.701 213 F HA 0.446 4.971 4.527 -0.003 0.000 0.315 213 F C -0.119 175.680 175.800 -0.003 0.000 1.277 213 F CA -1.621 56.374 58.000 -0.008 0.000 1.180 213 F CB 0.364 39.358 39.000 -0.010 0.000 1.273 213 F HN -0.114 nan 8.300 nan 0.000 0.532 214 I N 0.633 121.278 120.570 0.126 0.000 2.359 214 I HA 0.270 4.440 4.170 -0.000 0.000 0.294 214 I C 1.383 177.537 176.117 0.061 0.000 0.987 214 I CA -0.115 61.250 61.300 0.108 0.000 1.225 214 I CB 1.536 39.598 38.000 0.103 0.000 1.366 214 I HN 0.427 nan 8.210 nan 0.000 0.466 215 G N 6.149 114.928 108.800 -0.035 0.000 3.327 215 G HA2 0.075 4.035 3.960 -0.000 0.000 0.240 215 G HA3 0.075 4.035 3.960 -0.000 0.000 0.240 215 G C -0.239 174.286 174.900 -0.624 0.000 1.222 215 G CA 0.234 45.157 45.100 -0.295 0.000 0.871 215 G HN 0.482 nan 8.290 nan 0.000 0.525 216 Y N -0.365 119.964 120.300 0.048 0.000 2.492 216 Y HA 0.412 4.963 4.550 0.001 0.000 0.346 216 Y C -2.123 173.813 175.900 0.061 0.000 0.997 216 Y CA -2.825 55.308 58.100 0.055 0.000 1.025 216 Y CB 2.036 40.531 38.460 0.058 0.000 1.263 216 Y HN -0.114 nan 8.280 nan 0.000 0.454 217 P HA 0.176 nan 4.420 nan 0.000 0.268 217 P C -0.684 176.703 177.300 0.146 0.000 1.204 217 P CA 0.461 63.652 63.100 0.152 0.000 0.768 217 P CB 0.937 32.729 31.700 0.153 0.000 0.842 218 I N 2.459 123.084 120.570 0.092 0.000 2.382 218 I HA 0.201 4.371 4.170 -0.000 0.000 0.286 218 I C 0.207 176.358 176.117 0.056 0.000 1.002 218 I CA -0.278 61.057 61.300 0.058 0.000 1.135 218 I CB 1.626 39.648 38.000 0.036 0.000 1.288 218 I HN 0.146 nan 8.210 nan 0.000 0.448 219 T N 7.025 121.619 114.554 0.066 0.000 2.758 219 T HA 0.370 4.720 4.350 -0.000 0.000 0.285 219 T C -0.426 174.388 174.700 0.190 0.000 0.981 219 T CA -0.365 61.813 62.100 0.130 0.000 0.965 219 T CB 1.289 70.268 68.868 0.184 0.000 0.927 219 T HN 0.203 nan 8.240 nan 0.000 0.448 220 L N 5.554 126.875 121.223 0.163 0.000 2.261 220 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 220 L C -0.879 176.163 176.870 0.288 0.000 1.059 220 L CA -0.580 54.362 54.840 0.170 0.000 0.816 220 L CB -0.634 41.475 42.059 0.084 0.000 1.191 220 L HN 0.394 nan 8.230 nan 0.000 0.431 221 F N 4.182 124.121 119.950 -0.019 0.000 2.490 221 F HA 0.323 4.850 4.527 -0.000 0.000 0.336 221 F C 0.745 176.542 175.800 -0.005 0.000 1.178 221 F CA -0.170 57.821 58.000 -0.014 0.000 1.301 221 F CB 0.760 39.751 39.000 -0.016 0.000 1.175 221 F HN 0.226 nan 8.300 nan 0.000 0.593 222 V N 1.283 121.281 119.914 0.140 0.000 3.103 222 V HA 0.395 4.515 4.120 -0.000 0.000 0.318 222 V C -0.568 175.571 176.094 0.074 0.000 1.114 222 V CA -0.736 61.610 62.300 0.077 0.000 1.020 222 V CB 2.297 34.135 31.823 0.025 0.000 1.085 222 V HN 0.718 nan 8.190 nan 0.000 0.446 223 E N 1.804 122.036 120.200 0.053 0.000 2.207 223 E HA 0.791 5.141 4.350 -0.000 0.000 0.270 223 E C -0.441 176.176 176.600 0.028 0.000 0.927 223 E CA -0.370 56.058 56.400 0.047 0.000 0.799 223 E CB 1.908 31.635 29.700 0.046 0.000 1.172 223 E HN 0.796 nan 8.360 nan 0.000 0.404 224 K N 0.000 120.415 120.400 0.025 0.000 2.780 224 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543