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 3kzo_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKHFLNTQDW SRAELDALLT QAALFKRNKL GSELKGKSIA LVFFNPSMRT DATA SEQUENCE RTSFELGAFQ LGGHAVVLQP GKDAWPIEFN LGTVMDGDTE EHIAEVARVL DATA SEQUENCE GRYVDLIGVR AFPKFVDWSK DREDQVLKSF AKYSPVPVIN METITHPCQE DATA SEQUENCE LAHALALQEH FGTPDLRGKK YVLTWTYHPK PLNTAVANSA LTIATRMGMD DATA SEQUENCE VTLLCPTPDY ILDERYMDWA AQNVAESGGS LQVSHDIDSA YAGADVVYAK DATA SEQUENCE SWGALPFFGN WEPEKPIRDQ YQHFIVDERK MALTNNGVFS HCLPLRRNVX DATA SEQUENCE ATDAVMDSPN CIAIDEAENR LHVQKAIMAA LV 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.674 176.870 -0.326 0.000 1.165 3 L CA 0.000 54.722 54.840 -0.196 0.000 0.813 3 L CB 0.000 41.941 42.059 -0.196 0.000 0.961 4 K N 3.909 124.139 120.400 -0.283 0.000 2.201 4 K HA 0.645 4.965 4.320 -0.000 0.000 0.278 4 K C -0.852 175.637 176.600 -0.185 0.000 1.027 4 K CA -0.118 56.035 56.287 -0.224 0.000 0.909 4 K CB 0.493 32.887 32.500 -0.176 0.000 1.062 4 K HN 0.608 nan 8.250 nan 0.000 0.465 5 H N 2.195 121.391 119.070 0.209 0.000 2.812 5 H HA 0.353 4.909 4.556 -0.000 0.000 0.355 5 H C -1.131 174.540 175.328 0.571 0.000 1.207 5 H CA -0.740 55.495 56.048 0.312 0.000 1.217 5 H CB 1.199 31.088 29.762 0.212 0.000 1.874 5 H HN 0.496 nan 8.280 nan 0.000 0.581 6 F N 2.403 122.635 119.950 0.470 0.000 2.449 6 F HA 0.263 4.790 4.527 -0.000 0.000 0.344 6 F C -0.113 175.808 175.800 0.201 0.000 1.180 6 F CA -0.299 57.898 58.000 0.329 0.000 1.209 6 F CB -0.311 38.759 39.000 0.116 0.000 1.440 6 F HN 0.304 nan 8.300 nan 0.000 0.526 7 L N 2.019 123.224 121.223 -0.031 0.000 2.357 7 L HA 0.282 4.622 4.340 -0.000 0.000 0.211 7 L C 0.210 176.952 176.870 -0.213 0.000 1.075 7 L CA 0.331 55.131 54.840 -0.067 0.000 0.830 7 L CB -0.059 42.025 42.059 0.042 0.000 0.996 7 L HN 0.321 nan 8.230 nan 0.000 0.467 8 N N -1.358 117.137 118.700 -0.342 0.000 2.555 8 N HA 0.077 4.817 4.740 -0.000 0.000 0.265 8 N C 0.424 175.687 175.510 -0.411 0.000 1.135 8 N CA 0.301 53.164 53.050 -0.312 0.000 0.925 8 N CB 1.924 40.377 38.487 -0.058 0.000 1.662 8 N HN -0.127 nan 8.380 nan 0.000 0.489 9 T N -1.416 112.914 114.554 -0.373 0.000 2.915 9 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 9 T C 1.477 176.111 174.700 -0.109 0.000 1.071 9 T CA 1.243 63.199 62.100 -0.239 0.000 1.132 9 T CB 0.148 68.952 68.868 -0.107 0.000 0.878 9 T HN 0.384 nan 8.240 nan 0.000 0.479 10 Q N 1.498 121.149 119.800 -0.249 0.000 2.226 10 Q HA -0.103 4.236 4.340 -0.000 0.000 0.204 10 Q C 1.512 177.369 176.000 -0.239 0.000 0.975 10 Q CA 1.550 57.108 55.803 -0.408 0.000 0.866 10 Q CB -0.505 27.579 28.738 -1.090 0.000 0.915 10 Q HN 0.557 nan 8.270 nan 0.000 0.440 11 D N -1.439 118.916 120.400 -0.074 0.000 2.347 11 D HA -0.056 4.584 4.640 -0.000 0.000 0.215 11 D C -0.504 175.889 176.300 0.154 0.000 0.976 11 D CA 0.357 54.386 54.000 0.049 0.000 0.884 11 D CB 0.005 40.886 40.800 0.135 0.000 0.915 11 D HN 0.206 nan 8.370 nan 0.000 0.526 12 W N 1.449 122.697 121.300 -0.086 0.000 2.516 12 W HA 0.310 4.970 4.660 -0.000 0.000 0.343 12 W C 0.783 177.282 176.519 -0.034 0.000 1.094 12 W CA -1.109 56.224 57.345 -0.019 0.000 1.250 12 W CB 0.690 30.183 29.460 0.056 0.000 1.308 12 W HN -0.323 nan 8.180 nan 0.000 0.588 13 S N 1.418 117.209 115.700 0.151 0.000 2.603 13 S HA 0.221 4.691 4.470 -0.000 0.000 0.268 13 S C 1.189 175.860 174.600 0.119 0.000 1.317 13 S CA -0.483 57.765 58.200 0.080 0.000 1.012 13 S CB 1.487 64.702 63.200 0.024 0.000 0.926 13 S HN 0.522 nan 8.310 nan 0.000 0.539 14 R N 1.570 122.110 120.500 0.066 0.000 2.127 14 R HA -0.028 4.312 4.340 -0.000 0.000 0.238 14 R C 2.198 178.540 176.300 0.070 0.000 1.134 14 R CA 1.992 58.128 56.100 0.060 0.000 0.975 14 R CB -1.450 28.867 30.300 0.028 0.000 0.865 14 R HN 0.845 nan 8.270 nan 0.000 0.447 15 A N 0.492 123.349 122.820 0.061 0.000 1.898 15 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 15 A C 1.964 179.605 177.584 0.095 0.000 1.181 15 A CA 1.620 53.691 52.037 0.057 0.000 0.620 15 A CB -0.439 18.581 19.000 0.033 0.000 0.819 15 A HN 0.544 nan 8.150 nan 0.000 0.442 16 E N -0.085 120.204 120.200 0.147 0.000 2.072 16 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 16 E C 1.934 178.726 176.600 0.319 0.000 0.985 16 E CA 1.051 57.608 56.400 0.263 0.000 0.801 16 E CB -0.283 29.628 29.700 0.350 0.000 0.750 16 E HN 0.615 nan 8.360 nan 0.000 0.452 17 L N 1.214 122.596 121.223 0.266 0.000 2.093 17 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 17 L C 1.926 178.847 176.870 0.085 0.000 1.085 17 L CA 0.836 55.771 54.840 0.158 0.000 0.755 17 L CB -0.346 41.784 42.059 0.118 0.000 0.904 17 L HN 0.068 nan 8.230 nan 0.000 0.435 18 D N 0.344 120.789 120.400 0.075 0.000 2.144 18 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 18 D C 2.223 178.545 176.300 0.037 0.000 0.984 18 D CA 1.437 55.462 54.000 0.041 0.000 0.834 18 D CB 0.053 40.872 40.800 0.032 0.000 0.955 18 D HN 0.300 nan 8.370 nan 0.000 0.465 19 A N 0.630 123.486 122.820 0.060 0.000 1.930 19 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 19 A C 2.381 179.987 177.584 0.036 0.000 1.175 19 A CA 0.715 52.781 52.037 0.048 0.000 0.627 19 A CB -0.670 18.374 19.000 0.074 0.000 0.815 19 A HN 0.179 nan 8.150 nan 0.000 0.443 20 L N -0.656 120.600 121.223 0.055 0.000 2.017 20 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 20 L C 2.575 179.436 176.870 -0.014 0.000 1.073 20 L CA 1.187 56.031 54.840 0.006 0.000 0.745 20 L CB -0.521 41.498 42.059 -0.065 0.000 0.894 20 L HN 0.382 nan 8.230 nan 0.000 0.432 21 L N -0.996 120.222 121.223 -0.008 0.000 2.083 21 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 21 L C 2.577 179.440 176.870 -0.013 0.000 1.083 21 L CA 1.386 56.221 54.840 -0.009 0.000 0.752 21 L CB -0.791 41.266 42.059 -0.004 0.000 0.899 21 L HN 0.270 nan 8.230 nan 0.000 0.433 22 T N -1.370 113.173 114.554 -0.018 0.000 2.777 22 T HA -0.238 4.111 4.350 -0.000 0.000 0.266 22 T C 1.836 176.494 174.700 -0.069 0.000 1.040 22 T CA 1.346 63.424 62.100 -0.037 0.000 1.141 22 T CB -0.097 68.751 68.868 -0.033 0.000 0.868 22 T HN 0.190 nan 8.240 nan 0.000 0.444 23 Q N 1.292 121.043 119.800 -0.082 0.000 2.167 23 Q HA 0.096 4.436 4.340 -0.000 0.000 0.202 23 Q C 2.201 178.129 176.000 -0.120 0.000 0.970 23 Q CA 1.626 57.321 55.803 -0.179 0.000 0.855 23 Q CB -0.643 27.996 28.738 -0.164 0.000 0.911 23 Q HN 0.490 nan 8.270 nan 0.000 0.438 24 A N 0.307 123.135 122.820 0.013 0.000 1.877 24 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 24 A C 2.306 179.919 177.584 0.048 0.000 1.186 24 A CA 1.907 54.012 52.037 0.114 0.000 0.620 24 A CB -1.225 17.819 19.000 0.074 0.000 0.822 24 A HN 0.521 nan 8.150 nan 0.000 0.443 25 A N -0.598 122.209 122.820 -0.022 0.000 1.933 25 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 25 A C 2.210 179.744 177.584 -0.083 0.000 1.175 25 A CA 1.458 53.457 52.037 -0.063 0.000 0.628 25 A CB -0.549 18.420 19.000 -0.051 0.000 0.814 25 A HN 0.526 nan 8.150 nan 0.000 0.444 26 L N -1.794 119.367 121.223 -0.102 0.000 2.056 26 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 26 L C 2.417 179.240 176.870 -0.080 0.000 1.078 26 L CA 1.437 56.194 54.840 -0.137 0.000 0.749 26 L CB -0.293 41.623 42.059 -0.239 0.000 0.901 26 L HN 0.510 nan 8.230 nan 0.000 0.433 27 F N 0.032 119.946 119.950 -0.061 0.000 2.234 27 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 27 F C 2.591 178.328 175.800 -0.106 0.000 1.087 27 F CA 0.945 58.922 58.000 -0.039 0.000 1.340 27 F CB 0.014 39.024 39.000 0.017 0.000 1.031 27 F HN 0.045 nan 8.300 nan 0.000 0.500 28 K N 0.535 120.872 120.400 -0.106 0.000 2.283 28 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 28 K C 1.970 178.455 176.600 -0.191 0.000 1.048 28 K CA 0.910 56.894 56.287 -0.505 0.000 0.948 28 K CB 0.091 32.160 32.500 -0.717 0.000 0.742 28 K HN 0.202 nan 8.250 nan 0.000 0.458 29 R N -0.206 120.243 120.500 -0.086 0.000 2.140 29 R HA 0.079 4.418 4.340 -0.000 0.000 0.213 29 R C -0.060 176.239 176.300 -0.000 0.000 1.059 29 R CA 0.555 56.629 56.100 -0.044 0.000 1.000 29 R CB 0.242 30.516 30.300 -0.044 0.000 0.910 29 R HN 0.096 nan 8.270 nan 0.000 0.455 30 N N 1.223 119.948 118.700 0.041 0.000 2.664 30 N HA 0.041 4.781 4.740 -0.000 0.000 0.257 30 N C 0.060 175.658 175.510 0.147 0.000 1.108 30 N CA -0.084 53.010 53.050 0.072 0.000 0.822 30 N CB 1.672 40.194 38.487 0.059 0.000 1.199 30 N HN 0.198 nan 8.380 nan 0.000 0.529 31 K N 0.622 121.083 120.400 0.102 0.000 2.097 31 K HA 0.048 4.367 4.320 -0.000 0.000 0.205 31 K C 0.345 176.960 176.600 0.025 0.000 1.050 31 K CA 0.598 56.938 56.287 0.088 0.000 0.938 31 K CB 0.286 32.830 32.500 0.074 0.000 0.718 31 K HN 0.252 nan 8.250 nan 0.000 0.442 32 L N 1.667 122.901 121.223 0.019 0.000 2.305 32 L HA 0.392 4.732 4.340 -0.000 0.000 0.281 32 L C 0.424 177.304 176.870 0.016 0.000 1.085 32 L CA -0.436 54.385 54.840 -0.032 0.000 0.813 32 L CB 1.514 43.545 42.059 -0.047 0.000 1.157 32 L HN 0.361 nan 8.230 nan 0.000 0.436 33 G N 0.285 109.080 108.800 -0.009 0.000 2.721 33 G HA2 0.431 4.391 3.960 -0.000 0.000 0.296 33 G HA3 0.431 4.391 3.960 -0.000 0.000 0.296 33 G C -0.378 174.528 174.900 0.010 0.000 1.383 33 G CA 0.065 45.200 45.100 0.057 0.000 0.788 33 G HN 0.493 nan 8.290 nan 0.000 0.500 34 S N -1.440 114.286 115.700 0.043 0.000 2.749 34 S HA 0.193 4.663 4.470 -0.000 0.000 0.246 34 S C 0.862 175.490 174.600 0.045 0.000 1.023 34 S CA 0.097 58.310 58.200 0.023 0.000 1.012 34 S CB 0.876 64.087 63.200 0.019 0.000 0.942 34 S HN 0.409 nan 8.310 nan 0.000 0.531 35 E N 1.804 122.053 120.200 0.082 0.000 2.209 35 E HA 0.046 4.395 4.350 -0.000 0.000 0.196 35 E C 0.863 177.505 176.600 0.071 0.000 0.993 35 E CA 1.064 57.525 56.400 0.102 0.000 0.819 35 E CB -0.269 29.546 29.700 0.190 0.000 0.745 35 E HN 0.616 nan 8.360 nan 0.000 0.477 36 L N 0.077 121.326 121.223 0.043 0.000 3.202 36 L HA 0.232 4.571 4.340 -0.000 0.000 0.278 36 L C 0.162 177.055 176.870 0.038 0.000 1.268 36 L CA -0.463 54.403 54.840 0.044 0.000 1.034 36 L CB 0.322 42.404 42.059 0.038 0.000 1.407 36 L HN -0.125 nan 8.230 nan 0.000 0.581 37 K N 1.284 121.702 120.400 0.030 0.000 2.430 37 K HA 0.173 4.493 4.320 -0.000 0.000 0.280 37 K C 1.292 177.915 176.600 0.038 0.000 1.063 37 K CA 1.087 57.389 56.287 0.025 0.000 1.071 37 K CB 0.295 32.806 32.500 0.018 0.000 0.899 37 K HN 0.346 nan 8.250 nan 0.000 0.473 38 G N 3.044 111.870 108.800 0.044 0.000 2.184 38 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.264 38 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.264 38 G C -0.102 174.835 174.900 0.062 0.000 0.975 38 G CA 0.270 45.399 45.100 0.049 0.000 0.642 38 G HN 0.517 nan 8.290 nan 0.000 0.536 39 K N 0.472 120.914 120.400 0.071 0.000 2.132 39 K HA 0.795 5.115 4.320 -0.000 0.000 0.241 39 K C 0.455 177.119 176.600 0.107 0.000 1.000 39 K CA 0.217 56.554 56.287 0.082 0.000 0.911 39 K CB 1.643 34.189 32.500 0.077 0.000 1.093 39 K HN 0.776 nan 8.250 nan 0.000 0.460 40 S N -0.516 115.252 115.700 0.113 0.000 2.579 40 S HA 0.686 5.156 4.470 -0.000 0.000 0.272 40 S C -0.785 173.883 174.600 0.112 0.000 1.141 40 S CA -0.950 57.332 58.200 0.135 0.000 0.843 40 S CB 1.430 64.725 63.200 0.159 0.000 1.122 40 S HN 0.588 nan 8.310 nan 0.000 0.468 41 I N 0.880 121.508 120.570 0.097 0.000 2.582 41 I HA 0.748 4.918 4.170 -0.000 0.000 0.292 41 I C -0.804 175.329 176.117 0.028 0.000 1.066 41 I CA -1.067 60.266 61.300 0.055 0.000 1.053 41 I CB 1.808 39.829 38.000 0.035 0.000 1.241 41 I HN 1.045 nan 8.210 nan 0.000 0.421 42 A N 8.286 131.110 122.820 0.007 0.000 2.260 42 A HA 0.628 4.947 4.320 -0.000 0.000 0.308 42 A C -0.889 176.609 177.584 -0.142 0.000 1.254 42 A CA -0.508 51.521 52.037 -0.012 0.000 0.874 42 A CB 0.332 19.360 19.000 0.046 0.000 1.153 42 A HN 0.708 nan 8.150 nan 0.000 0.527 43 L N 4.066 125.187 121.223 -0.169 0.000 2.272 43 L HA 0.319 4.659 4.340 -0.000 0.000 0.284 43 L C -0.697 175.907 176.870 -0.443 0.000 1.045 43 L CA -0.643 53.968 54.840 -0.383 0.000 0.842 43 L CB 1.086 43.024 42.059 -0.201 0.000 1.224 43 L HN 0.407 nan 8.230 nan 0.000 0.430 44 V N 3.764 123.336 119.914 -0.571 0.000 2.348 44 V HA 0.290 4.409 4.120 -0.000 0.000 0.270 44 V C -0.214 175.485 176.094 -0.659 0.000 1.037 44 V CA -0.166 61.842 62.300 -0.487 0.000 0.872 44 V CB 0.543 32.136 31.823 -0.383 0.000 1.002 44 V HN 0.347 nan 8.190 nan 0.000 0.464 45 F N 4.476 124.238 119.950 -0.314 0.000 2.388 45 F HA 0.514 5.041 4.527 -0.000 0.000 0.358 45 F C 0.558 176.150 175.800 -0.346 0.000 1.122 45 F CA -0.636 57.211 58.000 -0.255 0.000 1.056 45 F CB 1.317 40.210 39.000 -0.178 0.000 1.155 45 F HN 0.365 nan 8.300 nan 0.000 0.461 46 F N 1.162 121.126 119.950 0.024 0.000 2.749 46 F HA 0.217 4.743 4.527 -0.000 0.000 0.300 46 F C 0.309 176.063 175.800 -0.077 0.000 1.103 46 F CA -0.128 57.873 58.000 0.001 0.000 1.342 46 F CB -0.038 38.963 39.000 0.002 0.000 1.098 46 F HN 0.371 nan 8.300 nan 0.000 0.586 47 N N -1.521 117.158 118.700 -0.035 0.000 2.774 47 N HA 0.392 5.132 4.740 -0.000 0.000 0.264 47 N C -2.754 172.647 175.510 -0.181 0.000 1.415 47 N CA -1.738 51.167 53.050 -0.241 0.000 0.815 47 N CB 0.693 38.648 38.487 -0.887 0.000 1.514 47 N HN -0.359 nan 8.380 nan 0.000 0.523 48 P HA 0.230 nan 4.420 nan 0.000 0.270 48 P C -1.043 176.194 177.300 -0.105 0.000 1.223 48 P CA -0.062 62.973 63.100 -0.108 0.000 0.785 48 P CB 0.662 32.346 31.700 -0.025 0.000 0.923 49 S N 1.165 116.763 115.700 -0.170 0.000 2.578 49 S HA 0.464 4.934 4.470 -0.000 0.000 0.285 49 S C -0.374 174.130 174.600 -0.160 0.000 1.126 49 S CA -0.595 57.520 58.200 -0.141 0.000 0.878 49 S CB 0.609 63.656 63.200 -0.254 0.000 1.091 49 S HN 0.400 nan 8.310 nan 0.000 0.450 50 M N 3.331 122.902 119.600 -0.048 0.000 2.902 50 M HA 0.384 4.864 4.480 -0.000 0.000 0.225 50 M C 1.545 177.841 176.300 -0.006 0.000 1.711 50 M CA 0.829 56.102 55.300 -0.044 0.000 1.213 50 M CB -0.740 31.852 32.600 -0.014 0.000 1.265 50 M HN 0.781 nan 8.290 nan 0.000 0.577 51 R N -0.175 120.351 120.500 0.043 0.000 2.066 51 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 51 R C 2.006 178.367 176.300 0.103 0.000 1.131 51 R CA 2.377 58.512 56.100 0.058 0.000 0.955 51 R CB -0.651 29.693 30.300 0.073 0.000 0.851 51 R HN 0.430 nan 8.270 nan 0.000 0.432 52 T N 0.836 115.506 114.554 0.193 0.000 2.708 52 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 52 T C 1.806 176.769 174.700 0.439 0.000 1.037 52 T CA 1.116 63.437 62.100 0.368 0.000 1.146 52 T CB -0.179 69.000 68.868 0.518 0.000 0.865 52 T HN 0.170 nan 8.240 nan 0.000 0.435 53 R N 0.993 121.629 120.500 0.227 0.000 2.073 53 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 53 R C 2.319 178.702 176.300 0.138 0.000 1.134 53 R CA 1.913 58.107 56.100 0.157 0.000 0.952 53 R CB -1.109 28.997 30.300 -0.324 0.000 0.850 53 R HN 0.364 nan 8.270 nan 0.000 0.433 54 T N 0.870 115.455 114.554 0.052 0.000 2.708 54 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 54 T C 1.952 176.671 174.700 0.032 0.000 1.037 54 T CA 2.072 64.186 62.100 0.023 0.000 1.146 54 T CB -0.338 68.525 68.868 -0.009 0.000 0.865 54 T HN 0.544 nan 8.240 nan 0.000 0.435 55 S N 1.254 116.966 115.700 0.020 0.000 2.368 55 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 55 S C 1.847 176.399 174.600 -0.078 0.000 1.030 55 S CA 0.893 59.049 58.200 -0.073 0.000 0.999 55 S CB -0.965 62.142 63.200 -0.155 0.000 0.844 55 S HN 0.339 nan 8.310 nan 0.000 0.459 56 F N 2.284 122.253 119.950 0.030 0.000 2.146 56 F HA 0.070 4.597 4.527 -0.000 0.000 0.298 56 F C 2.769 178.576 175.800 0.012 0.000 1.096 56 F CA 1.416 59.431 58.000 0.026 0.000 1.275 56 F CB -0.595 38.447 39.000 0.069 0.000 1.008 56 F HN 0.319 nan 8.300 nan 0.000 0.480 57 E N 0.404 120.731 120.200 0.211 0.000 2.058 57 E HA -0.215 4.134 4.350 -0.000 0.000 0.194 57 E C 2.211 178.857 176.600 0.075 0.000 0.997 57 E CA 1.383 57.839 56.400 0.093 0.000 0.801 57 E CB -0.289 29.433 29.700 0.037 0.000 0.746 57 E HN 0.394 nan 8.360 nan 0.000 0.450 58 L N -0.001 121.259 121.223 0.062 0.000 2.093 58 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 58 L C 2.596 179.520 176.870 0.090 0.000 1.085 58 L CA 0.942 55.839 54.840 0.095 0.000 0.755 58 L CB -0.544 41.540 42.059 0.042 0.000 0.904 58 L HN 0.322 nan 8.230 nan 0.000 0.435 59 G N -0.247 108.554 108.800 0.001 0.000 2.421 59 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 59 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 59 G C 1.779 176.657 174.900 -0.038 0.000 1.171 59 G CA 0.834 45.887 45.100 -0.077 0.000 0.775 59 G HN 0.457 nan 8.290 nan 0.000 0.543 60 A N 0.483 123.332 122.820 0.049 0.000 1.877 60 A HA 0.029 4.348 4.320 -0.000 0.000 0.216 60 A C 2.189 179.814 177.584 0.068 0.000 1.186 60 A CA 1.721 53.795 52.037 0.061 0.000 0.620 60 A CB -0.619 18.433 19.000 0.086 0.000 0.822 60 A HN 0.443 nan 8.150 nan 0.000 0.443 61 F N 0.967 120.900 119.950 -0.028 0.000 2.095 61 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 61 F C 2.356 178.147 175.800 -0.016 0.000 1.104 61 F CA 2.261 60.253 58.000 -0.012 0.000 1.232 61 F CB -0.582 38.407 39.000 -0.019 0.000 0.987 61 F HN 0.346 nan 8.300 nan 0.000 0.475 62 Q N -0.031 119.616 119.800 -0.256 0.000 2.291 62 Q HA -0.055 4.285 4.340 -0.000 0.000 0.205 62 Q C 1.637 177.467 176.000 -0.285 0.000 0.970 62 Q CA 1.046 56.639 55.803 -0.350 0.000 0.876 62 Q CB -0.133 28.514 28.738 -0.153 0.000 0.935 62 Q HN 0.466 nan 8.270 nan 0.000 0.455 63 L N -0.813 120.281 121.223 -0.214 0.000 2.700 63 L HA 0.268 4.608 4.340 -0.000 0.000 0.234 63 L C 0.870 177.682 176.870 -0.098 0.000 1.156 63 L CA 0.190 54.942 54.840 -0.147 0.000 0.946 63 L CB 0.144 42.119 42.059 -0.140 0.000 1.216 63 L HN 0.347 nan 8.230 nan 0.000 0.493 64 G N -0.004 108.705 108.800 -0.152 0.000 2.159 64 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.256 64 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.256 64 G C 0.473 175.373 174.900 0.000 0.000 0.977 64 G CA -0.004 45.041 45.100 -0.091 0.000 0.652 64 G HN 0.527 nan 8.290 nan 0.000 0.531 65 G N -1.386 107.432 108.800 0.031 0.000 2.828 65 G HA2 0.684 4.643 3.960 -0.000 0.000 0.244 65 G HA3 0.684 4.643 3.960 -0.000 0.000 0.244 65 G C -0.729 174.287 174.900 0.193 0.000 1.365 65 G CA -0.094 45.067 45.100 0.102 0.000 1.041 65 G HN 1.020 nan 8.290 nan 0.000 0.560 66 H N -1.749 117.374 119.070 0.089 0.000 2.954 66 H HA 0.620 5.176 4.556 -0.000 0.000 0.361 66 H C -0.622 174.758 175.328 0.086 0.000 1.122 66 H CA -0.188 55.920 56.048 0.101 0.000 1.217 66 H CB 1.718 31.527 29.762 0.079 0.000 1.776 66 H HN 0.686 nan 8.280 nan 0.000 0.533 67 A N 4.055 126.672 122.820 -0.338 0.000 2.317 67 A HA 0.603 4.923 4.320 -0.000 0.000 0.327 67 A C -1.004 176.482 177.584 -0.163 0.000 1.178 67 A CA -0.646 51.306 52.037 -0.140 0.000 0.817 67 A CB 0.974 19.937 19.000 -0.063 0.000 1.189 67 A HN 0.460 nan 8.150 nan 0.000 0.489 68 V N 3.582 123.515 119.914 0.033 0.000 2.347 68 V HA 0.294 4.414 4.120 -0.000 0.000 0.280 68 V C -0.166 175.955 176.094 0.045 0.000 1.021 68 V CA -0.455 61.894 62.300 0.082 0.000 0.847 68 V CB 1.382 33.278 31.823 0.121 0.000 0.990 68 V HN 0.630 nan 8.190 nan 0.000 0.444 69 V N 7.297 127.241 119.914 0.050 0.000 2.406 69 V HA 0.458 4.578 4.120 -0.000 0.000 0.272 69 V C -0.047 176.083 176.094 0.060 0.000 1.043 69 V CA -0.261 62.091 62.300 0.088 0.000 0.915 69 V CB 1.216 33.097 31.823 0.097 0.000 0.988 69 V HN 0.610 nan 8.190 nan 0.000 0.466 70 L N 5.154 126.408 121.223 0.052 0.000 2.362 70 L HA 0.611 4.950 4.340 -0.000 0.000 0.271 70 L C -0.415 176.434 176.870 -0.036 0.000 1.002 70 L CA -0.535 54.301 54.840 -0.006 0.000 0.818 70 L CB 2.219 44.263 42.059 -0.025 0.000 1.298 70 L HN 0.582 nan 8.230 nan 0.000 0.420 71 Q N 3.067 122.822 119.800 -0.074 0.000 2.771 71 Q HA 0.315 4.654 4.340 -0.000 0.000 0.247 71 Q C -2.532 173.383 176.000 -0.142 0.000 0.986 71 Q CA -1.897 53.837 55.803 -0.114 0.000 0.713 71 Q CB 1.782 30.484 28.738 -0.060 0.000 1.241 71 Q HN 0.266 nan 8.270 nan 0.000 0.488 72 P HA -0.073 nan 4.420 nan 0.000 0.262 72 P C 0.888 178.192 177.300 0.007 0.000 1.182 72 P CA 1.322 64.367 63.100 -0.092 0.000 0.761 72 P CB 0.696 32.328 31.700 -0.112 0.000 0.795 73 G N 2.578 111.399 108.800 0.034 0.000 2.268 73 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.240 73 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.240 73 G C 1.136 176.031 174.900 -0.008 0.000 1.010 73 G CA 0.157 45.288 45.100 0.052 0.000 0.618 73 G HN 0.463 nan 8.290 nan 0.000 0.516 74 K N 0.412 120.784 120.400 -0.047 0.000 2.274 74 K HA 0.247 4.566 4.320 -0.000 0.000 0.219 74 K C 2.050 178.581 176.600 -0.115 0.000 1.058 74 K CA 1.854 58.102 56.287 -0.066 0.000 0.920 74 K CB -0.352 32.113 32.500 -0.057 0.000 1.124 74 K HN 0.498 nan 8.250 nan 0.000 0.464 75 D N 0.191 120.513 120.400 -0.131 0.000 2.716 75 D HA 0.155 4.795 4.640 -0.000 0.000 0.273 75 D C 0.651 176.794 176.300 -0.262 0.000 1.024 75 D CA -0.112 53.782 54.000 -0.177 0.000 0.944 75 D CB -0.272 40.455 40.800 -0.122 0.000 1.186 75 D HN 0.119 nan 8.370 nan 0.000 0.485 76 A N -0.095 122.614 122.820 -0.186 0.000 2.287 76 A HA 0.477 4.796 4.320 -0.000 0.000 0.273 76 A C -0.697 176.788 177.584 -0.165 0.000 1.091 76 A CA -0.665 51.270 52.037 -0.170 0.000 0.817 76 A CB 0.044 19.020 19.000 -0.041 0.000 1.069 76 A HN 0.277 nan 8.150 nan 0.000 0.492 77 W N 0.674 121.988 121.300 0.022 0.000 2.202 77 W HA 0.396 5.056 4.660 -0.000 0.000 0.332 77 W C -1.828 174.720 176.519 0.048 0.000 1.263 77 W CA -1.656 55.706 57.345 0.029 0.000 1.223 77 W CB 0.158 29.630 29.460 0.019 0.000 1.128 77 W HN 0.459 nan 8.180 nan 0.000 0.573 78 P HA 0.118 nan 4.420 nan 0.000 0.268 78 P C -0.594 176.825 177.300 0.199 0.000 1.205 78 P CA 0.439 63.689 63.100 0.250 0.000 0.771 78 P CB 0.990 32.818 31.700 0.213 0.000 0.858 79 I N 1.143 121.836 120.570 0.204 0.000 2.493 79 I HA 0.327 4.496 4.170 -0.000 0.000 0.298 79 I C 0.548 176.560 176.117 -0.175 0.000 0.998 79 I CA -0.930 60.353 61.300 -0.028 0.000 1.137 79 I CB 1.856 39.810 38.000 -0.077 0.000 1.310 79 I HN 0.267 nan 8.210 nan 0.000 0.445 80 E N 3.780 123.747 120.200 -0.388 0.000 2.216 80 E HA 0.389 4.739 4.350 -0.000 0.000 0.279 80 E C -0.797 175.290 176.600 -0.855 0.000 0.997 80 E CA -0.010 56.172 56.400 -0.364 0.000 0.817 80 E CB 0.939 30.517 29.700 -0.203 0.000 1.096 80 E HN 0.418 nan 8.360 nan 0.000 0.393 81 F N 0.866 120.618 119.950 -0.328 0.000 2.711 81 F HA 0.283 4.810 4.527 -0.000 0.000 0.296 81 F C 0.499 176.224 175.800 -0.124 0.000 1.096 81 F CA -0.486 57.320 58.000 -0.324 0.000 1.280 81 F CB 0.127 39.021 39.000 -0.176 0.000 1.060 81 F HN 0.308 nan 8.300 nan 0.000 0.608 82 N N 2.459 121.234 118.700 0.125 0.000 2.454 82 N HA 0.134 4.873 4.740 -0.000 0.000 0.254 82 N C -0.319 175.339 175.510 0.247 0.000 1.228 82 N CA 0.299 53.439 53.050 0.151 0.000 0.900 82 N CB 0.778 39.324 38.487 0.100 0.000 1.089 82 N HN 0.089 nan 8.380 nan 0.000 0.449 83 L N 0.115 121.455 121.223 0.195 0.000 2.375 83 L HA 0.309 4.649 4.340 -0.000 0.000 0.271 83 L C 1.534 178.441 176.870 0.061 0.000 1.107 83 L CA -0.616 54.314 54.840 0.151 0.000 0.806 83 L CB 0.830 42.961 42.059 0.119 0.000 1.146 83 L HN 0.753 nan 8.230 nan 0.000 0.447 84 G N 1.640 110.437 108.800 -0.005 0.000 2.233 84 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.270 84 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.270 84 G C 0.306 175.205 174.900 -0.002 0.000 1.011 84 G CA 0.561 45.649 45.100 -0.019 0.000 0.762 84 G HN 0.608 nan 8.290 nan 0.000 0.511 85 T N -0.570 113.997 114.554 0.020 0.000 2.927 85 T HA 0.523 4.872 4.350 -0.000 0.000 0.281 85 T C 0.573 175.280 174.700 0.012 0.000 0.998 85 T CA -0.469 61.645 62.100 0.024 0.000 1.019 85 T CB 2.301 71.196 68.868 0.045 0.000 1.061 85 T HN 0.328 nan 8.240 nan 0.000 0.518 86 V N 3.183 123.103 119.914 0.009 0.000 2.389 86 V HA 0.162 4.281 4.120 -0.000 0.000 0.264 86 V C 0.572 176.670 176.094 0.007 0.000 1.049 86 V CA -0.125 62.176 62.300 0.001 0.000 0.932 86 V CB 0.236 32.059 31.823 -0.001 0.000 1.011 86 V HN 0.839 nan 8.190 nan 0.000 0.475 87 M N 4.975 124.576 119.600 0.002 0.000 3.436 87 M HA 0.142 4.622 4.480 -0.000 0.000 0.240 87 M C 0.037 176.335 176.300 -0.003 0.000 1.469 87 M CA -0.047 55.255 55.300 0.004 0.000 1.622 87 M CB -0.494 32.106 32.600 -0.001 0.000 1.098 87 M HN 0.791 nan 8.290 nan 0.000 0.568 88 D N -1.228 119.175 120.400 0.005 0.000 2.538 88 D HA 0.249 4.888 4.640 -0.000 0.000 0.231 88 D C 0.812 177.121 176.300 0.015 0.000 1.229 88 D CA -0.340 53.663 54.000 0.005 0.000 0.828 88 D CB 0.369 41.171 40.800 0.004 0.000 1.035 88 D HN 0.365 nan 8.370 nan 0.000 0.495 89 G N -0.201 108.612 108.800 0.022 0.000 3.134 89 G HA2 0.107 4.066 3.960 -0.000 0.000 0.158 89 G HA3 0.107 4.066 3.960 -0.000 0.000 0.158 89 G C 0.429 175.354 174.900 0.042 0.000 1.334 89 G CA -0.344 44.776 45.100 0.033 0.000 1.001 89 G HN -0.013 nan 8.290 nan 0.000 0.600 90 D N 0.460 120.893 120.400 0.055 0.000 2.289 90 D HA 0.027 4.666 4.640 -0.000 0.000 0.207 90 D C 1.248 177.598 176.300 0.085 0.000 0.966 90 D CA 0.913 54.956 54.000 0.073 0.000 0.868 90 D CB -0.024 40.825 40.800 0.082 0.000 0.943 90 D HN 0.368 nan 8.370 nan 0.000 0.514 91 T N -0.355 114.240 114.554 0.068 0.000 2.832 91 T HA 0.181 4.531 4.350 -0.000 0.000 0.296 91 T C 0.982 175.700 174.700 0.029 0.000 0.968 91 T CA -0.496 61.642 62.100 0.062 0.000 1.107 91 T CB 2.219 71.105 68.868 0.031 0.000 0.916 91 T HN -0.237 nan 8.240 nan 0.000 0.517 92 E N 1.785 122.006 120.200 0.036 0.000 2.190 92 E HA 0.079 4.429 4.350 -0.000 0.000 0.191 92 E C 0.792 177.324 176.600 -0.113 0.000 0.978 92 E CA 0.785 57.150 56.400 -0.058 0.000 0.839 92 E CB 0.350 29.986 29.700 -0.107 0.000 0.787 92 E HN 0.973 nan 8.360 nan 0.000 0.473 93 E N -0.878 119.275 120.200 -0.078 0.000 2.429 93 E HA 0.335 4.685 4.350 -0.000 0.000 0.276 93 E C -0.556 175.968 176.600 -0.125 0.000 0.953 93 E CA -0.793 55.548 56.400 -0.100 0.000 0.787 93 E CB 1.567 31.200 29.700 -0.112 0.000 1.307 93 E HN -0.102 nan 8.360 nan 0.000 0.458 94 H N 1.066 119.999 119.070 -0.228 0.000 2.472 94 H HA 0.185 4.740 4.556 -0.000 0.000 0.335 94 H C 0.712 175.780 175.328 -0.435 0.000 1.136 94 H CA -0.480 55.374 56.048 -0.323 0.000 1.264 94 H CB 1.830 31.419 29.762 -0.288 0.000 1.486 94 H HN 0.693 nan 8.280 nan 0.000 0.517 95 I N 4.389 124.447 120.570 -0.853 0.000 2.399 95 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 95 I C 2.145 177.944 176.117 -0.530 0.000 1.146 95 I CA 1.877 62.722 61.300 -0.759 0.000 1.412 95 I CB -0.725 36.688 38.000 -0.979 0.000 1.076 95 I HN 0.724 nan 8.210 nan 0.000 0.432 96 A N -0.187 122.362 122.820 -0.452 0.000 1.883 96 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 96 A C 2.179 179.550 177.584 -0.355 0.000 1.186 96 A CA 2.133 53.703 52.037 -0.777 0.000 0.624 96 A CB -0.723 17.837 19.000 -0.733 0.000 0.822 96 A HN 0.490 nan 8.150 nan 0.000 0.444 97 E N -0.652 119.407 120.200 -0.236 0.000 2.076 97 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 97 E C 2.059 178.576 176.600 -0.137 0.000 0.979 97 E CA 0.957 57.262 56.400 -0.159 0.000 0.807 97 E CB -0.428 29.196 29.700 -0.127 0.000 0.761 97 E HN 0.291 nan 8.360 nan 0.000 0.454 98 V N 1.125 120.943 119.914 -0.161 0.000 2.255 98 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 98 V C 2.237 178.288 176.094 -0.071 0.000 1.051 98 V CA 2.066 64.304 62.300 -0.105 0.000 1.018 98 V CB -0.914 30.826 31.823 -0.139 0.000 0.641 98 V HN 0.359 nan 8.190 nan 0.000 0.445 99 A N -0.385 122.352 122.820 -0.139 0.000 1.933 99 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 99 A C 2.358 179.957 177.584 0.024 0.000 1.175 99 A CA 1.828 53.856 52.037 -0.016 0.000 0.628 99 A CB -0.477 18.510 19.000 -0.021 0.000 0.814 99 A HN 0.523 nan 8.150 nan 0.000 0.444 100 R N -0.847 119.639 120.500 -0.023 0.000 2.075 100 R HA -0.040 4.299 4.340 -0.000 0.000 0.232 100 R C 2.037 178.284 176.300 -0.089 0.000 1.126 100 R CA 1.327 57.411 56.100 -0.027 0.000 0.963 100 R CB -0.454 29.823 30.300 -0.038 0.000 0.858 100 R HN 0.381 nan 8.270 nan 0.000 0.435 101 V N 1.427 121.263 119.914 -0.130 0.000 2.270 101 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 101 V C 2.287 178.155 176.094 -0.377 0.000 1.043 101 V CA 1.629 63.767 62.300 -0.270 0.000 1.014 101 V CB -0.395 31.308 31.823 -0.200 0.000 0.645 101 V HN 0.291 nan 8.190 nan 0.000 0.447 102 L N 0.497 121.646 121.223 -0.124 0.000 2.079 102 L HA -0.138 4.201 4.340 -0.000 0.000 0.210 102 L C 2.526 179.406 176.870 0.016 0.000 1.081 102 L CA 1.705 56.555 54.840 0.017 0.000 0.752 102 L CB -1.059 41.091 42.059 0.152 0.000 0.896 102 L HN 0.508 nan 8.230 nan 0.000 0.433 103 G N -0.737 108.065 108.800 0.004 0.000 2.535 103 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 103 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 103 G C 1.646 176.547 174.900 0.001 0.000 1.122 103 G CA 0.134 45.256 45.100 0.036 0.000 0.769 103 G HN 0.188 nan 8.290 nan 0.000 0.549 104 R N -0.904 119.530 120.500 -0.109 0.000 2.280 104 R HA 0.203 4.543 4.340 -0.000 0.000 0.195 104 R C 1.427 177.757 176.300 0.049 0.000 0.935 104 R CA 0.186 56.229 56.100 -0.094 0.000 1.033 104 R CB -0.240 29.927 30.300 -0.223 0.000 0.964 104 R HN 0.609 nan 8.270 nan 0.000 0.489 105 Y N 0.013 120.347 120.300 0.058 0.000 2.382 105 Y HA 0.095 4.644 4.550 -0.000 0.000 0.292 105 Y C 1.420 177.357 175.900 0.061 0.000 1.151 105 Y CA -0.240 57.893 58.100 0.055 0.000 1.198 105 Y CB 0.474 38.968 38.460 0.058 0.000 1.195 105 Y HN -0.235 nan 8.280 nan 0.000 0.530 106 V N -2.187 117.875 119.914 0.247 0.000 3.193 106 V HA 0.313 4.433 4.120 -0.000 0.000 0.320 106 V C -0.102 176.071 176.094 0.131 0.000 1.112 106 V CA -0.726 61.676 62.300 0.170 0.000 1.026 106 V CB 1.745 33.662 31.823 0.157 0.000 1.128 106 V HN 0.163 nan 8.190 nan 0.000 0.452 107 D N 0.211 120.680 120.400 0.115 0.000 2.392 107 D HA 0.328 4.968 4.640 -0.000 0.000 0.206 107 D C 0.080 176.444 176.300 0.107 0.000 1.046 107 D CA 0.756 54.818 54.000 0.103 0.000 0.865 107 D CB 1.067 41.924 40.800 0.094 0.000 0.969 107 D HN 0.403 nan 8.370 nan 0.000 0.509 108 L N 0.627 121.912 121.223 0.104 0.000 2.465 108 L HA 0.491 4.831 4.340 -0.000 0.000 0.257 108 L C -1.124 175.785 176.870 0.065 0.000 0.988 108 L CA -0.705 54.195 54.840 0.099 0.000 0.827 108 L CB 3.098 45.213 42.059 0.093 0.000 1.397 108 L HN -0.285 nan 8.230 nan 0.000 0.410 109 I N 0.950 121.550 120.570 0.050 0.000 2.478 109 I HA 0.526 4.696 4.170 -0.000 0.000 0.287 109 I C 0.070 176.096 176.117 -0.151 0.000 1.042 109 I CA -0.403 60.879 61.300 -0.030 0.000 1.067 109 I CB 2.117 40.149 38.000 0.053 0.000 1.233 109 I HN 0.640 nan 8.210 nan 0.000 0.431 110 G N 4.578 113.190 108.800 -0.312 0.000 2.400 110 G HA2 0.630 4.590 3.960 -0.000 0.000 0.333 110 G HA3 0.630 4.590 3.960 -0.000 0.000 0.333 110 G C -1.473 173.104 174.900 -0.539 0.000 1.143 110 G CA -0.552 44.278 45.100 -0.449 0.000 0.914 110 G HN 0.384 nan 8.290 nan 0.000 0.480 111 V N 2.007 121.635 119.914 -0.476 0.000 2.733 111 V HA 0.832 4.952 4.120 -0.000 0.000 0.306 111 V C -0.930 174.993 176.094 -0.284 0.000 1.084 111 V CA -1.138 60.877 62.300 -0.476 0.000 0.905 111 V CB 1.999 33.451 31.823 -0.618 0.000 1.010 111 V HN 0.904 nan 8.190 nan 0.000 0.424 112 R N 5.191 125.551 120.500 -0.232 0.000 2.439 112 R HA 0.881 5.221 4.340 -0.000 0.000 0.310 112 R C -0.983 175.367 176.300 0.083 0.000 0.955 112 R CA 0.367 56.426 56.100 -0.068 0.000 0.853 112 R CB 1.806 32.078 30.300 -0.047 0.000 1.171 112 R HN 1.155 nan 8.270 nan 0.000 0.449 113 A N 5.300 128.172 122.820 0.086 0.000 2.547 113 A HA 0.454 4.774 4.320 -0.000 0.000 0.279 113 A C -1.484 176.214 177.584 0.190 0.000 1.088 113 A CA -0.682 51.393 52.037 0.063 0.000 0.796 113 A CB 0.357 19.271 19.000 -0.144 0.000 1.308 113 A HN 0.511 nan 8.150 nan 0.000 0.415 114 F N 2.546 122.529 119.950 0.056 0.000 2.406 114 F HA 0.463 4.990 4.527 -0.000 0.000 0.327 114 F C -1.372 174.412 175.800 -0.026 0.000 1.153 114 F CA -2.113 55.917 58.000 0.050 0.000 1.218 114 F CB -0.130 38.975 39.000 0.175 0.000 1.215 114 F HN 0.374 nan 8.300 nan 0.000 0.570 115 P HA 0.106 nan 4.420 nan 0.000 0.272 115 P C -0.188 177.056 177.300 -0.093 0.000 1.240 115 P CA -0.234 62.801 63.100 -0.108 0.000 0.791 115 P CB 0.945 32.548 31.700 -0.161 0.000 0.978 116 K N -0.286 120.146 120.400 0.053 0.000 2.418 116 K HA 0.086 4.406 4.320 -0.000 0.000 0.195 116 K C 0.074 176.949 176.600 0.458 0.000 1.035 116 K CA 0.334 56.767 56.287 0.244 0.000 1.003 116 K CB -0.462 32.146 32.500 0.180 0.000 0.793 116 K HN 0.330 nan 8.250 nan 0.000 0.494 117 F N -1.585 118.628 119.950 0.439 0.000 2.953 117 F HA -0.283 4.244 4.527 -0.000 0.000 0.292 117 F C 0.978 177.006 175.800 0.380 0.000 0.747 117 F CA 0.125 58.346 58.000 0.369 0.000 1.222 117 F CB -2.149 36.914 39.000 0.105 0.000 1.457 117 F HN -0.169 nan 8.300 nan 0.000 0.383 118 V N -1.678 118.531 119.914 0.492 0.000 2.949 118 V HA 0.114 4.234 4.120 -0.000 0.000 0.245 118 V C 0.430 176.722 176.094 0.331 0.000 1.086 118 V CA 1.643 64.148 62.300 0.341 0.000 1.097 118 V CB 0.410 32.372 31.823 0.232 0.000 0.762 118 V HN 0.375 nan 8.190 nan 0.000 0.470 119 D N -1.820 118.825 120.400 0.409 0.000 2.419 119 D HA 0.052 4.692 4.640 -0.000 0.000 0.219 119 D C 0.130 176.567 176.300 0.228 0.000 1.349 119 D CA -0.580 53.596 54.000 0.294 0.000 0.964 119 D CB 0.314 41.191 40.800 0.129 0.000 1.463 119 D HN 0.182 nan 8.370 nan 0.000 0.573 120 W N 3.413 124.639 121.300 -0.123 0.000 2.364 120 W HA -0.204 4.456 4.660 -0.000 0.000 0.281 120 W C 1.403 177.748 176.519 -0.291 0.000 1.219 120 W CA 1.386 58.395 57.345 -0.560 0.000 1.220 120 W CB 0.174 29.074 29.460 -0.935 0.000 1.127 120 W HN 0.442 nan 8.180 nan 0.000 0.556 121 S N 0.644 116.226 115.700 -0.196 0.000 2.400 121 S HA -0.200 4.270 4.470 -0.000 0.000 0.232 121 S C 1.732 176.151 174.600 -0.303 0.000 1.025 121 S CA 1.684 59.730 58.200 -0.255 0.000 0.993 121 S CB -0.145 62.986 63.200 -0.114 0.000 0.808 121 S HN 0.348 nan 8.310 nan 0.000 0.478 122 K N -0.042 120.219 120.400 -0.231 0.000 2.202 122 K HA 0.086 4.405 4.320 -0.000 0.000 0.201 122 K C 1.695 178.119 176.600 -0.294 0.000 1.051 122 K CA 0.878 57.041 56.287 -0.206 0.000 0.977 122 K CB -0.120 32.322 32.500 -0.097 0.000 0.792 122 K HN 0.269 nan 8.250 nan 0.000 0.469 123 D N 1.496 121.695 120.400 -0.335 0.000 2.117 123 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 123 D C 1.830 177.716 176.300 -0.691 0.000 0.987 123 D CA 1.141 54.909 54.000 -0.386 0.000 0.829 123 D CB -0.105 40.584 40.800 -0.185 0.000 0.961 123 D HN 0.287 nan 8.370 nan 0.000 0.460 124 R N 1.102 120.869 120.500 -1.221 0.000 2.293 124 R HA -0.088 4.252 4.340 -0.000 0.000 0.219 124 R C 1.583 177.537 176.300 -0.578 0.000 1.091 124 R CA 0.971 56.348 56.100 -1.205 0.000 1.004 124 R CB -0.147 29.227 30.300 -1.544 0.000 0.865 124 R HN -0.034 nan 8.270 nan 0.000 0.469 125 E N 1.655 121.592 120.200 -0.438 0.000 2.358 125 E HA -0.134 4.215 4.350 -0.000 0.000 0.195 125 E C -0.211 176.268 176.600 -0.200 0.000 1.010 125 E CA 0.627 56.865 56.400 -0.269 0.000 0.856 125 E CB -0.174 29.399 29.700 -0.213 0.000 0.795 125 E HN 0.322 nan 8.360 nan 0.000 0.504 126 D N 0.180 120.448 120.400 -0.220 0.000 2.699 126 D HA -0.234 4.406 4.640 -0.000 0.000 0.239 126 D C 0.706 176.922 176.300 -0.140 0.000 1.136 126 D CA 1.006 54.915 54.000 -0.152 0.000 0.668 126 D CB -1.281 39.468 40.800 -0.084 0.000 1.060 126 D HN 0.540 nan 8.370 nan 0.000 0.429 127 Q N -0.546 119.145 119.800 -0.183 0.000 2.061 127 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 127 Q C 2.002 177.861 176.000 -0.236 0.000 0.984 127 Q CA 2.084 57.782 55.803 -0.174 0.000 0.846 127 Q CB 0.036 28.661 28.738 -0.189 0.000 0.902 127 Q HN 0.409 nan 8.270 nan 0.000 0.421 128 V N 1.012 120.651 119.914 -0.458 0.000 2.255 128 V HA -0.283 3.836 4.120 -0.000 0.000 0.247 128 V C 2.365 178.469 176.094 0.016 0.000 1.051 128 V CA 1.756 63.699 62.300 -0.595 0.000 1.018 128 V CB -0.720 30.664 31.823 -0.731 0.000 0.641 128 V HN 0.430 nan 8.190 nan 0.000 0.445 129 L N 0.043 121.258 121.223 -0.013 0.000 2.012 129 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 129 L C 2.420 179.346 176.870 0.093 0.000 1.073 129 L CA 2.012 56.891 54.840 0.065 0.000 0.748 129 L CB -0.711 41.347 42.059 -0.001 0.000 0.891 129 L HN 0.219 nan 8.230 nan 0.000 0.431 130 K N -1.168 119.253 120.400 0.035 0.000 2.097 130 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 130 K C 2.100 178.734 176.600 0.057 0.000 1.049 130 K CA 1.462 57.762 56.287 0.021 0.000 0.933 130 K CB -0.175 32.320 32.500 -0.008 0.000 0.717 130 K HN 0.314 nan 8.250 nan 0.000 0.442 131 S N 0.615 116.400 115.700 0.142 0.000 2.368 131 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 131 S C 1.677 176.422 174.600 0.242 0.000 1.029 131 S CA 1.109 59.453 58.200 0.240 0.000 0.988 131 S CB -0.254 63.211 63.200 0.442 0.000 0.838 131 S HN 0.185 nan 8.310 nan 0.000 0.462 132 F N 1.877 121.947 119.950 0.200 0.000 2.102 132 F HA -0.099 4.427 4.527 -0.000 0.000 0.298 132 F C 2.567 178.389 175.800 0.036 0.000 1.105 132 F CA 1.027 59.121 58.000 0.157 0.000 1.239 132 F CB -0.590 38.482 39.000 0.119 0.000 0.991 132 F HN 0.180 nan 8.300 nan 0.000 0.474 133 A N -0.447 122.424 122.820 0.085 0.000 1.972 133 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 133 A C 2.201 179.743 177.584 -0.071 0.000 1.169 133 A CA 1.813 53.709 52.037 -0.234 0.000 0.635 133 A CB -0.679 18.091 19.000 -0.384 0.000 0.810 133 A HN 0.376 nan 8.150 nan 0.000 0.446 134 K N -1.628 118.728 120.400 -0.073 0.000 2.001 134 K HA -0.139 4.180 4.320 -0.000 0.000 0.208 134 K C 1.577 178.036 176.600 -0.235 0.000 1.048 134 K CA 1.660 57.820 56.287 -0.212 0.000 0.932 134 K CB -0.286 31.956 32.500 -0.429 0.000 0.715 134 K HN 0.495 nan 8.250 nan 0.000 0.437 135 Y N 0.503 120.824 120.300 0.035 0.000 2.517 135 Y HA 0.149 4.699 4.550 -0.000 0.000 0.281 135 Y C 1.108 177.034 175.900 0.043 0.000 1.125 135 Y CA 0.089 58.201 58.100 0.019 0.000 1.283 135 Y CB 0.245 38.687 38.460 -0.031 0.000 1.042 135 Y HN -0.057 nan 8.280 nan 0.000 0.547 136 S N 2.690 118.519 115.700 0.215 0.000 2.528 136 S HA 0.111 4.581 4.470 -0.000 0.000 0.277 136 S C -1.402 173.314 174.600 0.192 0.000 1.297 136 S CA -1.351 56.976 58.200 0.211 0.000 1.052 136 S CB 0.770 64.131 63.200 0.268 0.000 0.917 136 S HN 0.102 nan 8.310 nan 0.000 0.492 137 P HA 0.103 nan 4.420 nan 0.000 0.249 137 P C 0.118 177.489 177.300 0.118 0.000 1.229 137 P CA 0.212 63.380 63.100 0.113 0.000 0.788 137 P CB -0.148 31.598 31.700 0.077 0.000 1.072 138 V N -4.673 115.336 119.914 0.159 0.000 2.960 138 V HA 0.683 4.803 4.120 -0.000 0.000 0.315 138 V C -3.117 173.117 176.094 0.233 0.000 1.087 138 V CA -3.461 58.931 62.300 0.153 0.000 0.982 138 V CB 1.286 33.189 31.823 0.134 0.000 1.039 138 V HN -0.330 nan 8.190 nan 0.000 0.437 139 P HA 0.204 nan 4.420 nan 0.000 0.265 139 P C -0.681 176.847 177.300 0.380 0.000 1.187 139 P CA 0.269 63.552 63.100 0.306 0.000 0.766 139 P CB 0.586 32.401 31.700 0.191 0.000 0.820 140 V N 5.192 125.444 119.914 0.564 0.000 2.581 140 V HA 0.429 4.549 4.120 -0.000 0.000 0.303 140 V C 0.328 176.557 176.094 0.225 0.000 1.041 140 V CA -0.454 61.981 62.300 0.225 0.000 0.907 140 V CB 1.559 33.389 31.823 0.010 0.000 0.994 140 V HN 0.363 nan 8.190 nan 0.000 0.442 141 I N 3.528 124.165 120.570 0.112 0.000 2.436 141 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 141 I C -0.207 175.951 176.117 0.069 0.000 1.010 141 I CA -0.630 60.777 61.300 0.178 0.000 1.098 141 I CB 1.895 39.993 38.000 0.163 0.000 1.266 141 I HN 0.534 nan 8.210 nan 0.000 0.434 142 N N 7.249 126.038 118.700 0.148 0.000 2.405 142 N HA 0.204 4.944 4.740 -0.000 0.000 0.260 142 N C 0.003 175.599 175.510 0.142 0.000 1.152 142 N CA 0.287 53.385 53.050 0.079 0.000 0.948 142 N CB 0.812 39.335 38.487 0.060 0.000 1.111 142 N HN 0.608 nan 8.380 nan 0.000 0.485 143 M N 1.906 121.523 119.600 0.028 0.000 2.475 143 M HA 0.179 4.659 4.480 -0.000 0.000 0.261 143 M C -0.436 175.866 176.300 0.004 0.000 1.177 143 M CA 0.053 55.407 55.300 0.090 0.000 0.979 143 M CB -0.284 32.248 32.600 -0.114 0.000 1.482 143 M HN 0.618 nan 8.290 nan 0.000 0.484 144 E N 0.447 120.614 120.200 -0.055 0.000 7.511 144 E HA -0.119 4.231 4.350 -0.000 0.000 0.215 144 E C -0.512 176.130 176.600 0.070 0.000 0.871 144 E CA 0.319 56.623 56.400 -0.159 0.000 1.658 144 E CB -0.206 29.193 29.700 -0.502 0.000 0.896 144 E HN 0.472 nan 8.360 nan 0.000 0.262 145 T N 1.130 115.720 114.554 0.059 0.000 3.212 145 T HA 0.360 4.710 4.350 -0.000 0.000 0.157 145 T C 1.605 176.342 174.700 0.061 0.000 0.908 145 T CA 0.332 62.487 62.100 0.092 0.000 0.954 145 T CB -0.265 68.617 68.868 0.024 0.000 1.709 145 T HN 0.605 nan 8.240 nan 0.000 0.335 146 I N 1.132 121.726 120.570 0.040 0.000 4.018 146 I HA 0.445 4.615 4.170 -0.000 0.000 0.337 146 I C 0.221 176.330 176.117 -0.012 0.000 1.327 146 I CA -0.419 60.916 61.300 0.058 0.000 1.100 146 I CB 0.253 38.316 38.000 0.106 0.000 1.025 146 I HN 0.559 nan 8.210 nan 0.000 0.396 147 T N -2.372 112.187 114.554 0.008 0.000 2.864 147 T HA 0.437 4.787 4.350 -0.000 0.000 0.299 147 T C -0.915 173.844 174.700 0.098 0.000 1.166 147 T CA -0.493 61.609 62.100 0.005 0.000 1.007 147 T CB 2.182 71.099 68.868 0.083 0.000 1.219 147 T HN 0.178 nan 8.240 nan 0.000 0.506 148 H N 1.700 120.779 119.070 0.015 0.000 2.429 148 H HA 0.379 4.935 4.556 -0.000 0.000 0.231 148 H C -2.263 173.112 175.328 0.078 0.000 1.416 148 H CA -2.362 53.726 56.048 0.067 0.000 1.443 148 H CB 1.205 31.003 29.762 0.061 0.000 1.591 148 H HN 0.371 nan 8.280 nan 0.000 0.507 149 P HA -0.151 nan 4.420 nan 0.000 0.218 149 P C 1.257 178.736 177.300 0.299 0.000 1.148 149 P CA 0.877 64.061 63.100 0.140 0.000 0.822 149 P CB 0.296 31.891 31.700 -0.175 0.000 0.784 150 C N -0.808 118.724 119.300 0.386 0.000 2.435 150 C HA -0.053 4.407 4.460 -0.000 0.000 0.279 150 C C 2.992 177.991 174.990 0.016 0.000 1.321 150 C CA 0.922 60.084 59.018 0.239 0.000 1.752 150 C CB -1.828 26.080 27.740 0.280 0.000 1.959 150 C HN 0.231 nan 8.230 nan 0.000 0.500 151 Q N 1.323 121.017 119.800 -0.176 0.000 2.123 151 Q HA -0.118 4.222 4.340 -0.000 0.000 0.199 151 Q C 1.969 177.917 176.000 -0.086 0.000 0.966 151 Q CA 1.595 57.220 55.803 -0.296 0.000 0.845 151 Q CB -0.267 28.056 28.738 -0.692 0.000 0.907 151 Q HN 0.644 nan 8.270 nan 0.000 0.439 152 E N -0.209 119.976 120.200 -0.026 0.000 2.058 152 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 152 E C 1.920 178.546 176.600 0.043 0.000 0.997 152 E CA 1.429 57.841 56.400 0.021 0.000 0.801 152 E CB -0.206 29.515 29.700 0.035 0.000 0.746 152 E HN 0.382 nan 8.360 nan 0.000 0.450 153 L N 0.352 121.599 121.223 0.041 0.000 2.156 153 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 153 L C 2.581 179.453 176.870 0.003 0.000 1.095 153 L CA 0.686 55.535 54.840 0.016 0.000 0.770 153 L CB -0.482 41.575 42.059 -0.004 0.000 0.914 153 L HN 0.137 nan 8.230 nan 0.000 0.439 154 A N -0.320 122.501 122.820 0.002 0.000 1.898 154 A HA -0.273 4.046 4.320 -0.000 0.000 0.216 154 A C 2.124 179.726 177.584 0.028 0.000 1.181 154 A CA 1.799 53.838 52.037 0.004 0.000 0.620 154 A CB -0.715 18.274 19.000 -0.018 0.000 0.819 154 A HN 0.474 nan 8.150 nan 0.000 0.442 155 H N 0.126 119.145 119.070 -0.086 0.000 2.293 155 H HA 0.048 4.604 4.556 -0.000 0.000 0.300 155 H C 2.208 177.483 175.328 -0.088 0.000 1.082 155 H CA 2.051 58.020 56.048 -0.131 0.000 1.308 155 H CB -0.409 29.197 29.762 -0.259 0.000 1.375 155 H HN 0.357 nan 8.280 nan 0.000 0.495 156 A N 0.640 123.388 122.820 -0.120 0.000 1.883 156 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 156 A C 2.456 179.986 177.584 -0.090 0.000 1.186 156 A CA 1.755 53.707 52.037 -0.141 0.000 0.624 156 A CB -1.088 17.878 19.000 -0.056 0.000 0.822 156 A HN 0.484 nan 8.150 nan 0.000 0.444 157 L N -0.206 120.989 121.223 -0.046 0.000 2.042 157 L HA -0.091 4.248 4.340 -0.000 0.000 0.210 157 L C 2.685 179.541 176.870 -0.023 0.000 1.076 157 L CA 2.271 57.100 54.840 -0.019 0.000 0.749 157 L CB -0.847 41.214 42.059 0.004 0.000 0.893 157 L HN 0.357 nan 8.230 nan 0.000 0.432 158 A N -0.637 122.156 122.820 -0.044 0.000 1.940 158 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 158 A C 2.248 179.796 177.584 -0.060 0.000 1.176 158 A CA 2.017 54.027 52.037 -0.046 0.000 0.631 158 A CB -0.840 18.129 19.000 -0.052 0.000 0.814 158 A HN 0.529 nan 8.150 nan 0.000 0.446 159 L N -1.101 120.063 121.223 -0.098 0.000 2.056 159 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 159 L C 2.853 179.816 176.870 0.155 0.000 1.078 159 L CA 1.484 56.329 54.840 0.009 0.000 0.749 159 L CB -0.729 41.336 42.059 0.011 0.000 0.901 159 L HN 0.474 nan 8.230 nan 0.000 0.433 160 Q N 0.027 119.883 119.800 0.093 0.000 2.170 160 Q HA -0.217 4.123 4.340 -0.000 0.000 0.203 160 Q C 2.036 178.082 176.000 0.077 0.000 0.976 160 Q CA 1.421 57.289 55.803 0.108 0.000 0.858 160 Q CB -0.082 28.684 28.738 0.047 0.000 0.907 160 Q HN 0.564 nan 8.270 nan 0.000 0.433 161 E N -0.182 120.039 120.200 0.034 0.000 2.072 161 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 161 E C 1.863 178.456 176.600 -0.011 0.000 0.985 161 E CA 1.015 57.421 56.400 0.010 0.000 0.801 161 E CB -0.103 29.599 29.700 0.004 0.000 0.750 161 E HN 0.397 nan 8.360 nan 0.000 0.452 162 H N 0.024 119.004 119.070 -0.150 0.000 2.321 162 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 162 H C 1.329 176.468 175.328 -0.315 0.000 1.087 162 H CA 1.649 57.518 56.048 -0.299 0.000 1.319 162 H CB -0.193 29.253 29.762 -0.526 0.000 1.379 162 H HN 0.087 nan 8.280 nan 0.000 0.501 163 F N -0.332 119.569 119.950 -0.083 0.000 2.811 163 F HA 0.193 4.720 4.527 -0.000 0.000 0.301 163 F C 1.848 177.594 175.800 -0.091 0.000 1.151 163 F CA 0.331 58.256 58.000 -0.125 0.000 1.412 163 F CB 0.272 39.265 39.000 -0.012 0.000 1.113 163 F HN 0.417 nan 8.300 nan 0.000 0.579 164 G N 1.509 110.340 108.800 0.052 0.000 2.249 164 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.273 164 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.273 164 G C 0.129 175.056 174.900 0.046 0.000 1.036 164 G CA 0.695 45.812 45.100 0.028 0.000 0.824 164 G HN 0.502 nan 8.290 nan 0.000 0.504 165 T N -2.137 112.460 114.554 0.072 0.000 2.977 165 T HA 0.575 4.924 4.350 -0.000 0.000 0.345 165 T C -2.256 172.474 174.700 0.049 0.000 1.562 165 T CA -0.132 61.996 62.100 0.047 0.000 1.090 165 T CB 1.652 70.542 68.868 0.036 0.000 1.383 165 T HN -0.140 nan 8.240 nan 0.000 0.484 166 P HA 0.147 nan 4.420 nan 0.000 0.225 166 P C -0.105 177.200 177.300 0.008 0.000 1.156 166 P CA 0.319 63.429 63.100 0.017 0.000 0.787 166 P CB 0.186 31.890 31.700 0.006 0.000 0.802 167 D N 0.264 120.665 120.400 0.000 0.000 2.393 167 D HA 0.091 4.731 4.640 -0.000 0.000 0.232 167 D C 0.761 177.037 176.300 -0.040 0.000 1.192 167 D CA -0.005 53.984 54.000 -0.018 0.000 0.882 167 D CB 0.433 41.221 40.800 -0.020 0.000 1.038 167 D HN 0.047 nan 8.370 nan 0.000 0.499 168 L N 3.155 124.348 121.223 -0.050 0.000 2.607 168 L HA 0.199 4.539 4.340 -0.000 0.000 0.228 168 L C 1.306 178.110 176.870 -0.110 0.000 1.123 168 L CA -0.221 54.559 54.840 -0.099 0.000 0.890 168 L CB 0.020 42.042 42.059 -0.062 0.000 1.103 168 L HN 0.065 nan 8.230 nan 0.000 0.468 169 R N 0.487 120.942 120.500 -0.074 0.000 2.638 169 R HA 0.158 4.498 4.340 -0.000 0.000 0.268 169 R C 1.282 177.537 176.300 -0.075 0.000 1.006 169 R CA 1.023 57.087 56.100 -0.060 0.000 1.088 169 R CB 0.139 30.415 30.300 -0.040 0.000 0.950 169 R HN 0.311 nan 8.270 nan 0.000 0.419 170 G N 1.619 110.385 108.800 -0.057 0.000 2.490 170 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.214 170 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.214 170 G C -0.364 174.498 174.900 -0.062 0.000 1.151 170 G CA -0.117 44.950 45.100 -0.055 0.000 0.684 170 G HN 0.443 nan 8.290 nan 0.000 0.518 171 K N 1.980 122.310 120.400 -0.116 0.000 2.485 171 K HA 0.403 4.723 4.320 -0.000 0.000 0.277 171 K C 0.343 176.941 176.600 -0.004 0.000 0.990 171 K CA 0.351 56.565 56.287 -0.122 0.000 0.994 171 K CB 0.423 32.755 32.500 -0.280 0.000 0.906 171 K HN 0.235 nan 8.250 nan 0.000 0.488 172 K N 3.192 123.612 120.400 0.034 0.000 2.267 172 K HA 0.110 4.430 4.320 -0.000 0.000 0.282 172 K C -0.772 175.911 176.600 0.139 0.000 1.078 172 K CA -0.315 56.020 56.287 0.081 0.000 0.903 172 K CB 0.357 32.893 32.500 0.061 0.000 1.111 172 K HN 0.543 nan 8.250 nan 0.000 0.475 173 Y N 2.127 122.447 120.300 0.033 0.000 2.331 173 Y HA 0.275 4.825 4.550 -0.000 0.000 0.338 173 Y C -0.627 175.307 175.900 0.055 0.000 0.976 173 Y CA -0.824 57.311 58.100 0.058 0.000 1.137 173 Y CB 1.180 39.676 38.460 0.061 0.000 1.172 173 Y HN 0.224 nan 8.280 nan 0.000 0.478 174 V N 8.284 128.048 119.914 -0.250 0.000 2.334 174 V HA 0.215 4.335 4.120 -0.000 0.000 0.281 174 V C -0.828 175.147 176.094 -0.199 0.000 1.016 174 V CA -0.804 61.400 62.300 -0.161 0.000 0.832 174 V CB 1.177 32.843 31.823 -0.261 0.000 0.999 174 V HN 0.611 nan 8.190 nan 0.000 0.439 175 L N 5.695 126.971 121.223 0.089 0.000 2.270 175 L HA 0.596 4.936 4.340 -0.000 0.000 0.286 175 L C 0.181 177.205 176.870 0.255 0.000 1.059 175 L CA 0.715 55.692 54.840 0.229 0.000 0.839 175 L CB 1.137 43.435 42.059 0.397 0.000 1.221 175 L HN 0.693 nan 8.230 nan 0.000 0.431 176 T N 4.355 119.045 114.554 0.227 0.000 2.859 176 T HA 0.334 4.684 4.350 -0.000 0.000 0.281 176 T C -0.777 174.156 174.700 0.388 0.000 1.005 176 T CA -0.446 61.846 62.100 0.320 0.000 1.025 176 T CB 0.333 69.351 68.868 0.249 0.000 0.977 176 T HN 0.603 nan 8.240 nan 0.000 0.458 177 W N 4.776 126.173 121.300 0.163 0.000 2.184 177 W HA 0.509 5.169 4.660 -0.000 0.000 0.338 177 W C 0.033 176.522 176.519 -0.050 0.000 1.257 177 W CA 0.070 57.272 57.345 -0.240 0.000 1.243 177 W CB 0.623 29.585 29.460 -0.830 0.000 1.122 177 W HN 0.834 nan 8.180 nan 0.000 0.585 178 T N 2.041 116.015 114.554 -0.966 0.000 2.841 178 T HA 0.308 4.658 4.350 -0.000 0.000 0.296 178 T C -1.200 172.591 174.700 -1.516 0.000 1.166 178 T CA -0.832 60.819 62.100 -0.749 0.000 1.007 178 T CB 1.329 70.049 68.868 -0.248 0.000 1.253 178 T HN 0.474 nan 8.240 nan 0.000 0.511 179 Y N 1.240 121.033 120.300 -0.845 0.000 2.314 179 Y HA 0.562 5.112 4.550 -0.000 0.000 0.334 179 Y C 0.198 175.903 175.900 -0.325 0.000 1.266 179 Y CA 0.188 57.931 58.100 -0.594 0.000 1.391 179 Y CB 0.597 38.950 38.460 -0.179 0.000 1.306 179 Y HN 0.955 nan 8.280 nan 0.000 0.558 180 H N 5.686 123.899 119.070 -1.428 0.000 3.140 180 H HA 0.186 4.742 4.556 -0.000 0.000 0.336 180 H C -2.473 172.174 175.328 -1.135 0.000 1.142 180 H CA -1.520 53.946 56.048 -0.970 0.000 1.308 180 H CB 2.617 32.047 29.762 -0.554 0.000 1.970 180 H HN 0.439 nan 8.280 nan 0.000 0.521 181 P HA -0.062 nan 4.420 nan 0.000 0.223 181 P C -0.319 176.943 177.300 -0.063 0.000 1.144 181 P CA 0.979 63.938 63.100 -0.236 0.000 0.783 181 P CB 0.881 32.495 31.700 -0.143 0.000 0.771 182 K N 0.195 120.671 120.400 0.127 0.000 2.385 182 K HA 0.449 4.769 4.320 -0.000 0.000 0.248 182 K C -2.728 173.625 176.600 -0.412 0.000 0.955 182 K CA -2.636 53.547 56.287 -0.174 0.000 0.816 182 K CB 2.019 34.393 32.500 -0.210 0.000 1.250 182 K HN -0.132 nan 8.250 nan 0.000 0.434 183 P HA 0.183 nan 4.420 nan 0.000 0.282 183 P C -0.841 176.028 177.300 -0.719 0.000 1.262 183 P CA -0.078 62.621 63.100 -0.669 0.000 0.773 183 P CB 0.716 31.656 31.700 -1.266 0.000 0.879 184 L N 2.256 123.246 121.223 -0.388 0.000 2.298 184 L HA 0.466 4.806 4.340 -0.000 0.000 0.268 184 L C 1.022 177.998 176.870 0.177 0.000 1.010 184 L CA -1.230 53.468 54.840 -0.237 0.000 0.812 184 L CB 0.738 42.622 42.059 -0.292 0.000 1.331 184 L HN 0.322 nan 8.230 nan 0.000 0.450 185 N N 0.155 118.988 118.700 0.222 0.000 2.441 185 N HA -0.027 4.713 4.740 -0.000 0.000 0.251 185 N C 0.668 176.230 175.510 0.086 0.000 1.242 185 N CA 0.371 53.529 53.050 0.179 0.000 0.898 185 N CB 1.119 39.539 38.487 -0.111 0.000 1.100 185 N HN 0.691 nan 8.380 nan 0.000 0.443 186 T N 0.074 114.625 114.554 -0.005 0.000 3.081 186 T HA 0.210 4.560 4.350 -0.000 0.000 0.250 186 T C 1.690 176.246 174.700 -0.240 0.000 1.100 186 T CA 0.362 62.347 62.100 -0.192 0.000 1.038 186 T CB -0.174 68.434 68.868 -0.434 0.000 0.962 186 T HN 0.463 nan 8.240 nan 0.000 0.516 187 A N 1.924 124.655 122.820 -0.148 0.000 1.894 187 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 187 A C 2.493 180.009 177.584 -0.114 0.000 1.237 187 A CA 2.358 54.312 52.037 -0.138 0.000 0.660 187 A CB -1.428 17.516 19.000 -0.092 0.000 0.835 187 A HN 0.433 nan 8.150 nan 0.000 0.461 188 V N -0.544 119.339 119.914 -0.053 0.000 2.407 188 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 188 V C 2.992 179.056 176.094 -0.050 0.000 1.055 188 V CA 1.974 64.272 62.300 -0.004 0.000 1.049 188 V CB -1.178 30.635 31.823 -0.017 0.000 0.662 188 V HN 0.690 nan 8.190 nan 0.000 0.455 189 A N 0.444 123.177 122.820 -0.146 0.000 1.898 189 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 189 A C 2.065 179.492 177.584 -0.262 0.000 1.181 189 A CA 1.714 53.618 52.037 -0.221 0.000 0.620 189 A CB -0.558 18.079 19.000 -0.605 0.000 0.819 189 A HN 0.593 nan 8.150 nan 0.000 0.442 190 N N 0.355 118.820 118.700 -0.391 0.000 2.120 190 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 190 N C 1.915 177.262 175.510 -0.272 0.000 1.024 190 N CA 1.576 54.303 53.050 -0.539 0.000 0.852 190 N CB -0.506 37.259 38.487 -1.204 0.000 1.003 190 N HN 0.400 nan 8.380 nan 0.000 0.424 191 S N 0.668 116.270 115.700 -0.164 0.000 2.368 191 S HA 0.030 4.500 4.470 -0.000 0.000 0.224 191 S C 2.078 176.677 174.600 -0.001 0.000 1.029 191 S CA 0.934 59.119 58.200 -0.025 0.000 0.988 191 S CB -0.182 63.029 63.200 0.019 0.000 0.838 191 S HN 0.487 nan 8.310 nan 0.000 0.462 192 A N 1.211 124.037 122.820 0.011 0.000 1.877 192 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 192 A C 2.098 179.684 177.584 0.003 0.000 1.186 192 A CA 1.377 53.434 52.037 0.032 0.000 0.620 192 A CB -0.783 18.364 19.000 0.245 0.000 0.822 192 A HN 0.432 nan 8.150 nan 0.000 0.443 193 L N -0.227 121.015 121.223 0.033 0.000 2.042 193 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 193 L C 2.529 179.424 176.870 0.042 0.000 1.076 193 L CA 2.696 57.560 54.840 0.040 0.000 0.749 193 L CB -0.817 41.270 42.059 0.047 0.000 0.893 193 L HN 0.399 nan 8.230 nan 0.000 0.432 194 T N -0.568 114.038 114.554 0.087 0.000 2.701 194 T HA -0.166 4.184 4.350 -0.000 0.000 0.263 194 T C 1.817 176.543 174.700 0.043 0.000 1.040 194 T CA 1.821 64.011 62.100 0.150 0.000 1.147 194 T CB -0.295 68.735 68.868 0.270 0.000 0.865 194 T HN 0.261 nan 8.240 nan 0.000 0.426 195 I N 1.333 121.899 120.570 -0.006 0.000 2.353 195 I HA 0.088 4.258 4.170 -0.000 0.000 0.248 195 I C 2.466 178.508 176.117 -0.124 0.000 1.119 195 I CA 0.575 61.848 61.300 -0.045 0.000 1.417 195 I CB -0.667 37.318 38.000 -0.024 0.000 1.078 195 I HN 0.173 nan 8.210 nan 0.000 0.421 196 A N -0.407 122.267 122.820 -0.243 0.000 1.902 196 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 196 A C 2.398 179.836 177.584 -0.244 0.000 1.181 196 A CA 2.585 54.344 52.037 -0.463 0.000 0.623 196 A CB -1.488 16.917 19.000 -0.990 0.000 0.818 196 A HN 0.549 nan 8.150 nan 0.000 0.443 197 T N -2.935 111.541 114.554 -0.129 0.000 2.896 197 T HA -0.060 4.290 4.350 -0.000 0.000 0.263 197 T C 1.928 176.606 174.700 -0.036 0.000 1.050 197 T CA 1.235 63.304 62.100 -0.052 0.000 1.140 197 T CB -0.220 68.651 68.868 0.007 0.000 0.877 197 T HN 0.311 nan 8.240 nan 0.000 0.457 198 R N 0.627 121.106 120.500 -0.035 0.000 2.152 198 R HA 0.194 4.534 4.340 -0.000 0.000 0.232 198 R C 2.015 178.295 176.300 -0.033 0.000 1.117 198 R CA 1.020 57.105 56.100 -0.025 0.000 0.981 198 R CB -0.666 29.620 30.300 -0.023 0.000 0.870 198 R HN 0.312 nan 8.270 nan 0.000 0.451 199 M N -0.586 118.981 119.600 -0.055 0.000 2.561 199 M HA 0.249 4.729 4.480 -0.000 0.000 0.238 199 M C 0.657 176.927 176.300 -0.050 0.000 1.131 199 M CA 0.885 56.153 55.300 -0.054 0.000 1.046 199 M CB -0.300 32.255 32.600 -0.075 0.000 1.532 199 M HN 0.398 nan 8.290 nan 0.000 0.497 200 G N 1.803 110.576 108.800 -0.045 0.000 2.221 200 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.265 200 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.265 200 G C 0.121 174.999 174.900 -0.036 0.000 1.041 200 G CA 0.175 45.255 45.100 -0.033 0.000 0.807 200 G HN 0.419 nan 8.290 nan 0.000 0.502 201 M N -0.283 119.288 119.600 -0.049 0.000 2.371 201 M HA 0.340 4.820 4.480 -0.000 0.000 0.301 201 M C -0.262 176.044 176.300 0.010 0.000 1.173 201 M CA -0.640 54.644 55.300 -0.026 0.000 1.020 201 M CB 0.612 33.195 32.600 -0.028 0.000 1.490 201 M HN -0.070 nan 8.290 nan 0.000 0.485 202 D N 2.016 122.441 120.400 0.041 0.000 2.453 202 D HA 0.257 4.897 4.640 -0.000 0.000 0.223 202 D C -0.764 175.601 176.300 0.108 0.000 1.183 202 D CA 0.050 54.085 54.000 0.058 0.000 0.933 202 D CB 0.289 41.118 40.800 0.049 0.000 1.038 202 D HN 0.123 nan 8.370 nan 0.000 0.513 203 V N 2.351 122.328 119.914 0.106 0.000 2.546 203 V HA 0.316 4.435 4.120 -0.000 0.000 0.284 203 V C 0.778 176.960 176.094 0.146 0.000 1.050 203 V CA -0.137 62.263 62.300 0.168 0.000 0.981 203 V CB 1.711 33.605 31.823 0.118 0.000 0.990 203 V HN 0.372 nan 8.190 nan 0.000 0.474 204 T N 5.769 120.428 114.554 0.175 0.000 2.840 204 T HA 0.402 4.752 4.350 -0.000 0.000 0.287 204 T C -0.647 174.143 174.700 0.151 0.000 0.991 204 T CA -0.280 61.895 62.100 0.125 0.000 0.964 204 T CB 1.165 70.085 68.868 0.086 0.000 0.954 204 T HN 0.460 nan 8.240 nan 0.000 0.438 205 L N 5.682 126.989 121.223 0.139 0.000 2.302 205 L HA 0.505 4.845 4.340 -0.000 0.000 0.285 205 L C -0.595 176.378 176.870 0.171 0.000 1.090 205 L CA -0.299 54.650 54.840 0.182 0.000 0.866 205 L CB -0.092 42.064 42.059 0.162 0.000 1.244 205 L HN 0.600 nan 8.230 nan 0.000 0.435 206 L N 6.343 127.699 121.223 0.222 0.000 2.265 206 L HA 0.501 4.841 4.340 -0.000 0.000 0.288 206 L C -0.685 176.408 176.870 0.371 0.000 1.058 206 L CA -0.394 54.598 54.840 0.252 0.000 0.809 206 L CB 0.422 42.633 42.059 0.252 0.000 1.179 206 L HN 0.947 nan 8.230 nan 0.000 0.429 207 C N 3.000 122.465 119.300 0.276 0.000 3.173 207 C HA 0.553 5.013 4.460 -0.000 0.000 0.310 207 C C -1.499 173.404 174.990 -0.145 0.000 1.306 207 C CA -1.399 57.635 59.018 0.027 0.000 1.426 207 C CB 1.573 29.376 27.740 0.105 0.000 1.800 207 C HN 0.592 nan 8.230 nan 0.000 0.470 208 P HA -0.069 nan 4.420 nan 0.000 0.212 208 P C 0.516 177.461 177.300 -0.591 0.000 1.178 208 P CA 3.050 65.401 63.100 -1.249 0.000 0.915 208 P CB -0.117 30.014 31.700 -2.615 0.000 0.788 209 T N -7.425 106.818 114.554 -0.518 0.000 2.865 209 T HA 0.459 4.809 4.350 -0.000 0.000 0.294 209 T C -2.522 172.136 174.700 -0.069 0.000 1.119 209 T CA -2.113 59.749 62.100 -0.398 0.000 1.007 209 T CB 1.565 70.296 68.868 -0.227 0.000 1.225 209 T HN -0.265 nan 8.240 nan 0.000 0.515 210 P HA -0.044 nan 4.420 nan 0.000 0.220 210 P C 0.652 178.028 177.300 0.127 0.000 1.144 210 P CA 0.949 64.130 63.100 0.135 0.000 0.800 210 P CB -0.054 31.689 31.700 0.072 0.000 0.772 211 D N -2.433 118.019 120.400 0.088 0.000 2.310 211 D HA -0.119 4.521 4.640 -0.000 0.000 0.212 211 D C 0.966 177.230 176.300 -0.061 0.000 0.965 211 D CA 1.066 55.092 54.000 0.043 0.000 0.879 211 D CB -0.527 40.314 40.800 0.069 0.000 0.921 211 D HN 0.323 nan 8.370 nan 0.000 0.510 212 Y N 0.188 120.499 120.300 0.019 0.000 2.468 212 Y HA 0.259 4.809 4.550 -0.000 0.000 0.268 212 Y C 0.920 177.045 175.900 0.375 0.000 1.177 212 Y CA -0.424 57.756 58.100 0.133 0.000 1.265 212 Y CB 0.005 38.276 38.460 -0.315 0.000 1.103 212 Y HN -0.144 nan 8.280 nan 0.000 0.522 213 I N 1.349 122.104 120.570 0.309 0.000 2.692 213 I HA -0.058 4.112 4.170 -0.000 0.000 0.284 213 I C 0.315 176.502 176.117 0.117 0.000 1.159 213 I CA -0.000 61.436 61.300 0.226 0.000 1.423 213 I CB 0.569 38.661 38.000 0.154 0.000 1.380 213 I HN -0.009 nan 8.210 nan 0.000 0.580 214 L N 3.862 125.096 121.223 0.019 0.000 2.476 214 L HA 0.114 4.454 4.340 -0.000 0.000 0.255 214 L C 0.826 177.689 176.870 -0.012 0.000 1.218 214 L CA -0.305 54.478 54.840 -0.095 0.000 0.819 214 L CB 0.029 41.993 42.059 -0.157 0.000 1.119 214 L HN 0.602 nan 8.230 nan 0.000 0.485 215 D N 0.569 120.991 120.400 0.037 0.000 2.472 215 D HA -0.082 4.558 4.640 -0.000 0.000 0.237 215 D C 0.893 177.165 176.300 -0.047 0.000 1.141 215 D CA 0.246 54.285 54.000 0.065 0.000 0.875 215 D CB 0.961 41.904 40.800 0.239 0.000 1.192 215 D HN 0.530 nan 8.370 nan 0.000 0.450 216 E N 2.631 122.782 120.200 -0.081 0.000 2.130 216 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 216 E C 1.995 178.442 176.600 -0.255 0.000 0.998 216 E CA 0.742 57.072 56.400 -0.117 0.000 0.806 216 E CB 0.074 29.720 29.700 -0.090 0.000 0.738 216 E HN 0.469 nan 8.360 nan 0.000 0.459 217 R N 0.455 120.676 120.500 -0.464 0.000 2.113 217 R HA -0.223 4.117 4.340 -0.000 0.000 0.244 217 R C 1.846 177.485 176.300 -1.102 0.000 1.142 217 R CA 1.865 57.457 56.100 -0.847 0.000 0.953 217 R CB -0.245 29.325 30.300 -1.217 0.000 0.860 217 R HN 0.302 nan 8.270 nan 0.000 0.438 218 Y N -0.806 119.183 120.300 -0.518 0.000 2.365 218 Y HA -0.028 4.522 4.550 -0.000 0.000 0.293 218 Y C 2.402 178.235 175.900 -0.111 0.000 1.119 218 Y CA 0.123 57.992 58.100 -0.385 0.000 1.203 218 Y CB -0.005 38.285 38.460 -0.283 0.000 1.026 218 Y HN -0.002 nan 8.280 nan 0.000 0.549 219 M N 0.042 119.642 119.600 -0.000 0.000 2.175 219 M HA -0.178 4.302 4.480 -0.000 0.000 0.264 219 M C 1.096 177.426 176.300 0.050 0.000 1.063 219 M CA 1.374 56.698 55.300 0.039 0.000 1.119 219 M CB -0.795 31.816 32.600 0.019 0.000 1.377 219 M HN 0.262 nan 8.290 nan 0.000 0.415 220 D N -0.970 119.433 120.400 0.004 0.000 2.149 220 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 220 D C 1.952 178.374 176.300 0.202 0.000 0.972 220 D CA 0.787 54.824 54.000 0.062 0.000 0.835 220 D CB -0.224 40.584 40.800 0.014 0.000 0.966 220 D HN 0.335 nan 8.370 nan 0.000 0.476 221 W N 1.859 123.162 121.300 0.004 0.000 2.358 221 W HA 0.003 4.663 4.660 -0.000 0.000 0.303 221 W C 2.572 179.110 176.519 0.031 0.000 1.208 221 W CA 0.747 58.106 57.345 0.024 0.000 1.274 221 W CB -1.210 28.289 29.460 0.065 0.000 1.138 221 W HN -0.041 nan 8.180 nan 0.000 0.515 222 A N 0.227 123.217 122.820 0.283 0.000 1.902 222 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 222 A C 2.216 179.867 177.584 0.111 0.000 1.181 222 A CA 2.782 54.918 52.037 0.165 0.000 0.623 222 A CB -1.162 17.917 19.000 0.132 0.000 0.818 222 A HN 0.141 nan 8.150 nan 0.000 0.443 223 A N -0.649 122.235 122.820 0.106 0.000 1.902 223 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 223 A C 2.122 179.746 177.584 0.067 0.000 1.181 223 A CA 1.701 53.783 52.037 0.075 0.000 0.623 223 A CB -0.581 18.458 19.000 0.066 0.000 0.818 223 A HN 0.657 nan 8.150 nan 0.000 0.443 224 Q N -0.488 119.362 119.800 0.083 0.000 2.119 224 Q HA -0.135 4.205 4.340 -0.000 0.000 0.201 224 Q C 1.781 177.804 176.000 0.039 0.000 0.972 224 Q CA 1.297 57.135 55.803 0.058 0.000 0.847 224 Q CB -0.192 28.585 28.738 0.065 0.000 0.903 224 Q HN 0.614 nan 8.270 nan 0.000 0.433 225 N N 0.066 118.796 118.700 0.049 0.000 2.142 225 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 225 N C 1.823 177.345 175.510 0.019 0.000 1.023 225 N CA 0.919 53.984 53.050 0.026 0.000 0.852 225 N CB -0.355 38.153 38.487 0.035 0.000 0.998 225 N HN 0.023 nan 8.380 nan 0.000 0.424 226 V N 1.478 121.410 119.914 0.029 0.000 2.295 226 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 226 V C 2.168 178.272 176.094 0.017 0.000 1.049 226 V CA 1.805 64.118 62.300 0.022 0.000 1.024 226 V CB -0.987 30.854 31.823 0.030 0.000 0.648 226 V HN 0.319 nan 8.190 nan 0.000 0.447 227 A N -1.043 121.790 122.820 0.021 0.000 2.259 227 A HA -0.159 4.161 4.320 -0.000 0.000 0.212 227 A C 1.970 179.560 177.584 0.010 0.000 1.178 227 A CA 1.615 53.662 52.037 0.016 0.000 0.734 227 A CB -0.342 18.669 19.000 0.020 0.000 0.774 227 A HN 0.709 nan 8.150 nan 0.000 0.481 228 E N -1.903 118.302 120.200 0.008 0.000 2.508 228 E HA 0.090 4.440 4.350 -0.000 0.000 0.217 228 E C 1.383 177.983 176.600 -0.001 0.000 0.896 228 E CA 0.446 56.847 56.400 0.002 0.000 1.118 228 E CB 0.606 30.305 29.700 -0.001 0.000 1.133 228 E HN 0.463 nan 8.360 nan 0.000 0.526 229 S N -0.694 115.006 115.700 -0.001 0.000 2.497 229 S HA 0.173 4.643 4.470 -0.000 0.000 0.218 229 S C 1.451 176.047 174.600 -0.006 0.000 1.023 229 S CA 0.609 58.806 58.200 -0.006 0.000 0.913 229 S CB 1.038 64.232 63.200 -0.010 0.000 0.800 229 S HN 0.431 nan 8.310 nan 0.000 0.505 230 G N 1.084 109.883 108.800 -0.001 0.000 2.176 230 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.232 230 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.232 230 G C 0.487 175.388 174.900 0.000 0.000 0.986 230 G CA -0.030 45.070 45.100 -0.001 0.000 0.643 230 G HN 0.759 nan 8.290 nan 0.000 0.522 231 G N -0.042 108.758 108.800 -0.000 0.000 2.580 231 G HA2 0.733 4.693 3.960 -0.000 0.000 0.225 231 G HA3 0.733 4.693 3.960 -0.000 0.000 0.225 231 G C 0.397 175.306 174.900 0.015 0.000 1.521 231 G CA 1.127 46.229 45.100 0.003 0.000 1.068 231 G HN 1.942 nan 8.290 nan 0.000 0.564 232 S N -2.113 113.601 115.700 0.023 0.000 2.552 232 S HA 0.536 5.006 4.470 -0.000 0.000 0.272 232 S C -1.546 173.081 174.600 0.044 0.000 1.150 232 S CA -0.734 57.485 58.200 0.032 0.000 0.849 232 S CB 1.728 64.947 63.200 0.032 0.000 1.113 232 S HN 1.024 nan 8.310 nan 0.000 0.458 233 L N 1.254 122.506 121.223 0.048 0.000 2.354 233 L HA 0.829 5.169 4.340 -0.000 0.000 0.269 233 L C -0.765 176.139 176.870 0.056 0.000 1.005 233 L CA -0.075 54.800 54.840 0.058 0.000 0.819 233 L CB 1.832 43.926 42.059 0.059 0.000 1.311 233 L HN 1.028 nan 8.230 nan 0.000 0.423 234 Q N 2.922 122.760 119.800 0.063 0.000 2.352 234 Q HA 0.553 4.893 4.340 -0.000 0.000 0.270 234 Q C -2.173 173.855 176.000 0.047 0.000 1.006 234 Q CA -0.695 55.140 55.803 0.052 0.000 0.880 234 Q CB 2.392 31.160 28.738 0.051 0.000 1.392 234 Q HN 0.548 nan 8.270 nan 0.000 0.401 235 V N 2.239 122.166 119.914 0.021 0.000 2.427 235 V HA 0.663 4.783 4.120 -0.000 0.000 0.286 235 V C -0.293 175.735 176.094 -0.110 0.000 1.034 235 V CA -0.279 62.005 62.300 -0.026 0.000 0.893 235 V CB 1.517 33.325 31.823 -0.025 0.000 0.982 235 V HN 0.717 nan 8.190 nan 0.000 0.452 236 S N 2.151 117.749 115.700 -0.170 0.000 2.595 236 S HA 0.603 5.073 4.470 -0.000 0.000 0.281 236 S C -0.260 174.161 174.600 -0.298 0.000 1.117 236 S CA -0.580 57.515 58.200 -0.175 0.000 0.873 236 S CB 1.406 64.609 63.200 0.007 0.000 1.108 236 S HN 0.819 nan 8.310 nan 0.000 0.477 237 H N 1.223 120.389 119.070 0.159 0.000 3.078 237 H HA 0.295 4.850 4.556 -0.000 0.000 0.263 237 H C -0.972 174.492 175.328 0.226 0.000 1.177 237 H CA -0.168 55.997 56.048 0.195 0.000 1.128 237 H CB 0.407 30.251 29.762 0.136 0.000 1.623 237 H HN 0.573 nan 8.280 nan 0.000 0.592 238 D N 0.806 121.349 120.400 0.238 0.000 2.414 238 D HA 0.232 4.872 4.640 -0.000 0.000 0.232 238 D C 1.249 177.623 176.300 0.123 0.000 1.070 238 D CA -0.358 53.745 54.000 0.172 0.000 0.839 238 D CB 0.862 41.741 40.800 0.132 0.000 1.079 238 D HN -0.058 nan 8.370 nan 0.000 0.521 239 I N 2.438 123.035 120.570 0.045 0.000 2.039 239 I HA -0.300 3.870 4.170 -0.000 0.000 0.233 239 I C 1.412 177.597 176.117 0.113 0.000 1.040 239 I CA 1.283 62.584 61.300 0.002 0.000 1.308 239 I CB -0.221 37.649 38.000 -0.216 0.000 1.035 239 I HN 0.474 nan 8.210 nan 0.000 0.392 240 D N 0.865 121.281 120.400 0.026 0.000 2.170 240 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 240 D C 2.296 178.654 176.300 0.097 0.000 1.004 240 D CA 2.073 56.095 54.000 0.037 0.000 0.860 240 D CB -0.271 40.530 40.800 0.001 0.000 0.931 240 D HN 0.441 nan 8.370 nan 0.000 0.448 241 S N 0.116 115.871 115.700 0.091 0.000 2.383 241 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 241 S C 2.134 176.799 174.600 0.108 0.000 1.026 241 S CA 0.981 59.234 58.200 0.089 0.000 0.981 241 S CB -0.505 62.742 63.200 0.077 0.000 0.818 241 S HN 0.302 nan 8.310 nan 0.000 0.472 242 A N 0.999 123.898 122.820 0.132 0.000 1.858 242 A HA 0.034 4.353 4.320 -0.000 0.000 0.216 242 A C 2.064 179.708 177.584 0.099 0.000 1.190 242 A CA 1.430 53.532 52.037 0.108 0.000 0.617 242 A CB -1.288 17.777 19.000 0.108 0.000 0.827 242 A HN 0.557 nan 8.150 nan 0.000 0.443 243 Y N 0.267 120.584 120.300 0.028 0.000 2.224 243 Y HA 0.120 4.670 4.550 -0.000 0.000 0.289 243 Y C 1.852 177.773 175.900 0.033 0.000 1.146 243 Y CA 0.153 58.270 58.100 0.028 0.000 1.182 243 Y CB -0.654 37.810 38.460 0.007 0.000 0.983 243 Y HN 0.301 nan 8.280 nan 0.000 0.524 244 A N 0.576 123.507 122.820 0.185 0.000 2.563 244 A HA 0.292 4.612 4.320 -0.000 0.000 0.256 244 A C 1.690 179.330 177.584 0.093 0.000 1.056 244 A CA 0.929 53.036 52.037 0.117 0.000 0.775 244 A CB -1.191 17.860 19.000 0.086 0.000 0.973 244 A HN 0.985 nan 8.150 nan 0.000 0.516 245 G N 1.221 110.074 108.800 0.089 0.000 2.168 245 G HA2 0.094 4.054 3.960 -0.000 0.000 0.263 245 G HA3 0.094 4.054 3.960 -0.000 0.000 0.263 245 G C 0.641 175.589 174.900 0.079 0.000 0.977 245 G CA 0.679 45.825 45.100 0.077 0.000 0.659 245 G HN 2.279 nan 8.290 nan 0.000 0.533 246 A N -0.337 122.533 122.820 0.083 0.000 2.445 246 A HA 0.539 4.859 4.320 -0.000 0.000 0.242 246 A C 1.132 178.777 177.584 0.102 0.000 1.075 246 A CA 0.818 52.895 52.037 0.066 0.000 0.777 246 A CB 0.359 19.364 19.000 0.009 0.000 1.013 246 A HN 0.222 nan 8.150 nan 0.000 0.493 247 D N -0.139 120.332 120.400 0.119 0.000 2.380 247 D HA 0.188 4.828 4.640 -0.000 0.000 0.212 247 D C -0.242 176.223 176.300 0.276 0.000 1.021 247 D CA 1.010 55.142 54.000 0.220 0.000 0.884 247 D CB 0.660 41.560 40.800 0.167 0.000 1.001 247 D HN 0.234 nan 8.370 nan 0.000 0.506 248 V N 1.142 121.142 119.914 0.144 0.000 2.808 248 V HA 0.361 4.481 4.120 -0.000 0.000 0.308 248 V C -0.543 175.463 176.094 -0.147 0.000 1.099 248 V CA -0.831 61.501 62.300 0.053 0.000 0.920 248 V CB 3.079 34.972 31.823 0.116 0.000 1.014 248 V HN -0.285 nan 8.190 nan 0.000 0.425 249 V N 4.270 124.143 119.914 -0.068 0.000 2.482 249 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 249 V C -1.362 174.778 176.094 0.077 0.000 1.026 249 V CA -0.597 61.664 62.300 -0.064 0.000 0.856 249 V CB 1.711 33.576 31.823 0.070 0.000 1.001 249 V HN 0.835 nan 8.190 nan 0.000 0.424 250 Y N 3.904 124.073 120.300 -0.218 0.000 2.328 250 Y HA 0.747 5.297 4.550 -0.000 0.000 0.333 250 Y C 0.302 176.205 175.900 0.005 0.000 0.958 250 Y CA -0.625 57.381 58.100 -0.157 0.000 1.167 250 Y CB 1.427 39.783 38.460 -0.173 0.000 1.151 250 Y HN 0.739 nan 8.280 nan 0.000 0.470 251 A N 5.212 127.980 122.820 -0.087 0.000 2.295 251 A HA 0.824 5.144 4.320 -0.000 0.000 0.318 251 A C -1.201 176.283 177.584 -0.168 0.000 1.134 251 A CA -0.592 51.480 52.037 0.059 0.000 0.827 251 A CB 1.406 20.619 19.000 0.354 0.000 1.136 251 A HN 0.619 nan 8.150 nan 0.000 0.493 252 K N 0.117 120.503 120.400 -0.023 0.000 2.583 252 K HA 0.459 4.779 4.320 -0.000 0.000 0.260 252 K C -1.111 175.466 176.600 -0.038 0.000 0.931 252 K CA -0.016 56.243 56.287 -0.047 0.000 0.849 252 K CB 1.710 34.182 32.500 -0.045 0.000 1.347 252 K HN 0.762 nan 8.250 nan 0.000 0.425 253 S N 2.980 118.585 115.700 -0.159 0.000 2.565 253 S HA 0.914 5.384 4.470 -0.000 0.000 0.290 253 S C -1.628 172.963 174.600 -0.016 0.000 1.150 253 S CA -0.351 57.536 58.200 -0.521 0.000 1.058 253 S CB 0.275 63.142 63.200 -0.554 0.000 1.032 253 S HN 0.582 nan 8.310 nan 0.000 0.510 254 W N 1.434 122.759 121.300 0.041 0.000 3.419 254 W HA 0.654 5.314 4.660 -0.000 0.000 0.298 254 W C -0.468 176.271 176.519 0.367 0.000 1.260 254 W CA -1.061 56.380 57.345 0.161 0.000 1.199 254 W CB 0.028 29.587 29.460 0.165 0.000 1.349 254 W HN 0.830 nan 8.180 nan 0.000 0.557 255 G N 1.325 110.366 108.800 0.401 0.000 2.432 255 G HA2 0.528 4.488 3.960 -0.000 0.000 0.257 255 G HA3 0.528 4.488 3.960 -0.000 0.000 0.257 255 G C -0.250 174.952 174.900 0.504 0.000 1.238 255 G CA -0.337 44.975 45.100 0.354 0.000 0.838 255 G HN 1.175 nan 8.290 nan 0.000 0.547 256 A N 2.221 125.081 122.820 0.067 0.000 2.522 256 A HA 0.263 4.583 4.320 -0.000 0.000 0.256 256 A C 1.592 179.299 177.584 0.205 0.000 1.086 256 A CA -0.373 51.518 52.037 -0.242 0.000 0.763 256 A CB 0.064 18.541 19.000 -0.872 0.000 1.024 256 A HN 0.749 nan 8.150 nan 0.000 0.502 257 L N 3.952 125.241 121.223 0.110 0.000 2.081 257 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 257 L C -0.169 176.726 176.870 0.042 0.000 1.080 257 L CA 1.549 56.375 54.840 -0.023 0.000 0.754 257 L CB -1.277 40.549 42.059 -0.390 0.000 0.893 257 L HN 0.601 nan 8.230 nan 0.000 0.433 258 P HA -0.170 nan 4.420 nan 0.000 0.228 258 P C 0.756 177.880 177.300 -0.293 0.000 1.151 258 P CA 1.341 64.378 63.100 -0.106 0.000 0.770 258 P CB -0.015 31.609 31.700 -0.126 0.000 0.786 259 F N -1.908 117.910 119.950 -0.219 0.000 2.708 259 F HA 0.318 4.845 4.527 -0.000 0.000 0.300 259 F C 0.826 176.050 175.800 -0.960 0.000 1.118 259 F CA -1.000 56.736 58.000 -0.439 0.000 1.307 259 F CB -0.568 38.214 39.000 -0.363 0.000 0.986 259 F HN -0.285 nan 8.300 nan 0.000 0.522 260 F N 0.950 120.508 119.950 -0.652 0.000 2.538 260 F HA 0.408 4.935 4.527 -0.000 0.000 0.371 260 F C 1.487 177.007 175.800 -0.467 0.000 1.087 260 F CA 0.704 58.334 58.000 -0.617 0.000 1.250 260 F CB 0.614 39.595 39.000 -0.032 0.000 1.110 260 F HN 0.299 nan 8.300 nan 0.000 0.570 261 G N 3.123 111.662 108.800 -0.436 0.000 2.184 261 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.264 261 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.264 261 G C 0.120 174.880 174.900 -0.233 0.000 0.975 261 G CA 0.429 45.444 45.100 -0.142 0.000 0.642 261 G HN 0.848 nan 8.290 nan 0.000 0.536 262 N N -0.883 117.514 118.700 -0.506 0.000 2.697 262 N HA 0.381 5.121 4.740 -0.000 0.000 0.253 262 N C 0.509 175.882 175.510 -0.229 0.000 1.604 262 N CA -0.576 52.322 53.050 -0.253 0.000 0.772 262 N CB -0.112 38.272 38.487 -0.172 0.000 1.267 262 N HN 0.278 nan 8.380 nan 0.000 0.510 263 W N 0.435 121.790 121.300 0.092 0.000 2.770 263 W HA 0.188 4.848 4.660 -0.000 0.000 0.256 263 W C 1.788 178.344 176.519 0.061 0.000 1.291 263 W CA -0.252 57.130 57.345 0.062 0.000 1.396 263 W CB 0.385 29.831 29.460 -0.023 0.000 1.114 263 W HN 0.290 nan 8.180 nan 0.000 0.637 264 E N 1.078 121.418 120.200 0.234 0.000 2.048 264 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 264 E C -0.208 176.484 176.600 0.153 0.000 1.021 264 E CA 1.915 58.413 56.400 0.164 0.000 0.825 264 E CB -2.079 27.691 29.700 0.117 0.000 0.756 264 E HN 0.244 nan 8.360 nan 0.000 0.454 265 P HA -0.089 nan 4.420 nan 0.000 0.229 265 P C 1.305 178.662 177.300 0.094 0.000 1.160 265 P CA 0.999 64.207 63.100 0.179 0.000 0.777 265 P CB 0.080 31.941 31.700 0.269 0.000 0.814 266 E N 1.136 121.359 120.200 0.038 0.000 2.216 266 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 266 E C 1.658 178.257 176.600 -0.003 0.000 0.988 266 E CA 0.637 56.900 56.400 -0.229 0.000 0.834 266 E CB 0.020 29.609 29.700 -0.184 0.000 0.772 266 E HN 0.225 nan 8.360 nan 0.000 0.479 267 K N 0.899 121.355 120.400 0.094 0.000 2.020 267 K HA -0.149 4.171 4.320 -0.000 0.000 0.212 267 K C -0.586 176.079 176.600 0.109 0.000 1.050 267 K CA 1.951 58.304 56.287 0.110 0.000 0.929 267 K CB -1.063 31.500 32.500 0.104 0.000 0.714 267 K HN 0.254 nan 8.250 nan 0.000 0.443 268 P HA -0.132 nan 4.420 nan 0.000 0.222 268 P C 1.308 178.654 177.300 0.077 0.000 1.147 268 P CA 1.346 64.489 63.100 0.071 0.000 0.790 268 P CB -0.064 31.669 31.700 0.055 0.000 0.780 269 I N 0.900 121.511 120.570 0.068 0.000 2.233 269 I HA -0.195 3.975 4.170 -0.000 0.000 0.243 269 I C 3.014 179.254 176.117 0.205 0.000 1.093 269 I CA 1.348 62.708 61.300 0.100 0.000 1.380 269 I CB -0.613 37.372 38.000 -0.024 0.000 1.067 269 I HN -0.053 nan 8.210 nan 0.000 0.413 270 R N 1.038 121.660 120.500 0.204 0.000 2.075 270 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 270 R C 1.416 177.970 176.300 0.424 0.000 1.126 270 R CA 1.876 58.168 56.100 0.320 0.000 0.963 270 R CB -0.871 29.678 30.300 0.415 0.000 0.858 270 R HN 0.192 nan 8.270 nan 0.000 0.435 271 D N 1.429 122.016 120.400 0.312 0.000 2.265 271 D HA -0.173 4.467 4.640 -0.000 0.000 0.208 271 D C 1.566 177.857 176.300 -0.015 0.000 0.977 271 D CA 1.568 55.651 54.000 0.139 0.000 0.871 271 D CB -0.005 40.862 40.800 0.111 0.000 0.925 271 D HN 0.670 nan 8.370 nan 0.000 0.485 272 Q N -0.990 118.813 119.800 0.005 0.000 2.320 272 Q HA 0.003 4.343 4.340 -0.000 0.000 0.201 272 Q C -0.036 175.799 176.000 -0.276 0.000 0.910 272 Q CA 0.277 55.983 55.803 -0.163 0.000 0.946 272 Q CB 0.109 28.698 28.738 -0.248 0.000 1.062 272 Q HN 0.341 nan 8.270 nan 0.000 0.503 273 Y N 0.704 121.033 120.300 0.049 0.000 2.698 273 Y HA 0.297 4.847 4.550 -0.000 0.000 0.261 273 Y C 1.009 176.911 175.900 0.003 0.000 1.104 273 Y CA -0.523 57.571 58.100 -0.010 0.000 1.145 273 Y CB 0.820 39.094 38.460 -0.310 0.000 1.191 273 Y HN 0.135 nan 8.280 nan 0.000 0.564 274 Q N -0.066 119.742 119.800 0.013 0.000 2.364 274 Q HA -0.161 4.179 4.340 -0.000 0.000 0.207 274 Q C 1.613 177.635 176.000 0.037 0.000 0.970 274 Q CA 1.132 56.822 55.803 -0.188 0.000 0.888 274 Q CB -0.103 28.348 28.738 -0.478 0.000 0.951 274 Q HN 0.728 nan 8.270 nan 0.000 0.469 275 H N -1.811 117.327 119.070 0.113 0.000 2.563 275 H HA -0.029 4.527 4.556 -0.000 0.000 0.272 275 H C 0.875 176.291 175.328 0.146 0.000 1.005 275 H CA 0.345 56.443 56.048 0.084 0.000 1.171 275 H CB -0.377 29.404 29.762 0.031 0.000 1.351 275 H HN 0.198 nan 8.280 nan 0.000 0.602 276 F N 1.584 121.420 119.950 -0.190 0.000 2.802 276 F HA 0.156 4.683 4.527 -0.000 0.000 0.300 276 F C 1.327 177.135 175.800 0.013 0.000 1.168 276 F CA -0.429 57.555 58.000 -0.026 0.000 1.433 276 F CB -0.190 38.903 39.000 0.155 0.000 1.115 276 F HN 0.116 nan 8.300 nan 0.000 0.582 277 I N 0.925 121.557 120.570 0.104 0.000 2.775 277 I HA -0.061 4.109 4.170 -0.000 0.000 0.290 277 I C -0.139 175.958 176.117 -0.035 0.000 1.203 277 I CA -0.045 61.271 61.300 0.026 0.000 1.433 277 I CB 0.564 38.561 38.000 -0.006 0.000 1.354 277 I HN -0.360 nan 8.210 nan 0.000 0.579 278 V N 8.028 127.903 119.914 -0.064 0.000 2.387 278 V HA 0.135 4.255 4.120 -0.000 0.000 0.260 278 V C -0.139 175.811 176.094 -0.241 0.000 1.054 278 V CA -0.252 61.957 62.300 -0.152 0.000 0.967 278 V CB 0.311 31.966 31.823 -0.279 0.000 1.036 278 V HN 0.845 nan 8.190 nan 0.000 0.481 279 D N 2.414 122.685 120.400 -0.214 0.000 2.654 279 D HA 0.328 4.968 4.640 -0.000 0.000 0.255 279 D C 0.786 176.979 176.300 -0.178 0.000 1.101 279 D CA -0.864 53.024 54.000 -0.186 0.000 1.116 279 D CB 0.906 41.621 40.800 -0.142 0.000 1.348 279 D HN 0.271 nan 8.370 nan 0.000 0.609 280 E N -0.643 119.477 120.200 -0.134 0.000 2.110 280 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 280 E C 1.859 178.394 176.600 -0.108 0.000 0.988 280 E CA 0.704 57.042 56.400 -0.103 0.000 0.804 280 E CB -0.012 29.644 29.700 -0.074 0.000 0.745 280 E HN 0.389 nan 8.360 nan 0.000 0.458 281 R N 1.558 121.983 120.500 -0.126 0.000 2.094 281 R HA -0.196 4.143 4.340 -0.000 0.000 0.239 281 R C 2.116 178.303 176.300 -0.187 0.000 1.137 281 R CA 1.879 57.899 56.100 -0.133 0.000 0.943 281 R CB 0.021 30.240 30.300 -0.135 0.000 0.850 281 R HN 0.039 nan 8.270 nan 0.000 0.433 282 K N -0.403 119.809 120.400 -0.312 0.000 2.057 282 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 282 K C 2.114 178.542 176.600 -0.286 0.000 1.050 282 K CA 1.354 57.295 56.287 -0.577 0.000 0.935 282 K CB -0.093 31.704 32.500 -1.171 0.000 0.715 282 K HN 0.175 nan 8.250 nan 0.000 0.439 283 M N 0.451 119.984 119.600 -0.112 0.000 2.358 283 M HA -0.051 4.428 4.480 -0.000 0.000 0.264 283 M C 2.133 178.466 176.300 0.054 0.000 1.064 283 M CA 0.998 56.339 55.300 0.068 0.000 1.093 283 M CB -0.878 31.735 32.600 0.021 0.000 1.401 283 M HN 0.156 nan 8.290 nan 0.000 0.440 284 A N -0.349 122.467 122.820 -0.005 0.000 2.119 284 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 284 A C 2.117 179.717 177.584 0.026 0.000 1.152 284 A CA 0.589 52.630 52.037 0.007 0.000 0.708 284 A CB -0.573 18.415 19.000 -0.020 0.000 0.805 284 A HN 0.480 nan 8.150 nan 0.000 0.460 285 L N 0.446 121.688 121.223 0.032 0.000 2.492 285 L HA 0.028 4.368 4.340 -0.000 0.000 0.223 285 L C 1.469 178.405 176.870 0.110 0.000 1.132 285 L CA 0.615 55.490 54.840 0.059 0.000 0.850 285 L CB -0.657 41.431 42.059 0.049 0.000 0.966 285 L HN 0.503 nan 8.230 nan 0.000 0.454 286 T N -3.354 111.283 114.554 0.139 0.000 2.847 286 T HA 0.071 4.421 4.350 -0.000 0.000 0.279 286 T C 0.424 175.190 174.700 0.109 0.000 0.984 286 T CA -0.664 61.521 62.100 0.142 0.000 0.988 286 T CB 1.097 70.066 68.868 0.168 0.000 1.040 286 T HN -0.026 nan 8.240 nan 0.000 0.528 287 N N 1.302 120.069 118.700 0.110 0.000 3.178 287 N HA 0.033 4.773 4.740 -0.000 0.000 0.300 287 N C 0.270 175.855 175.510 0.125 0.000 1.242 287 N CA -0.029 53.083 53.050 0.104 0.000 1.192 287 N CB -1.549 36.996 38.487 0.098 0.000 1.463 287 N HN 0.771 nan 8.380 nan 0.000 0.539 288 N N -0.165 118.602 118.700 0.112 0.000 2.727 288 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 288 N C -0.055 175.547 175.510 0.153 0.000 1.048 288 N CA 0.988 54.108 53.050 0.117 0.000 0.714 288 N CB -1.168 37.386 38.487 0.111 0.000 0.959 288 N HN 0.582 nan 8.380 nan 0.000 0.544 289 G N -0.788 108.103 108.800 0.152 0.000 2.606 289 G HA2 0.425 4.385 3.960 -0.000 0.000 0.252 289 G HA3 0.425 4.385 3.960 -0.000 0.000 0.252 289 G C 0.008 174.972 174.900 0.107 0.000 1.206 289 G CA 0.039 45.238 45.100 0.165 0.000 0.861 289 G HN 0.453 nan 8.290 nan 0.000 0.561 290 V N 0.862 120.799 119.914 0.038 0.000 2.743 290 V HA 0.791 4.911 4.120 -0.000 0.000 0.301 290 V C -0.891 175.259 176.094 0.093 0.000 1.057 290 V CA -0.936 61.321 62.300 -0.072 0.000 1.006 290 V CB 1.373 32.930 31.823 -0.443 0.000 1.024 290 V HN 0.581 nan 8.190 nan 0.000 0.473 291 F N 4.772 124.709 119.950 -0.021 0.000 2.551 291 F HA 0.811 5.338 4.527 -0.000 0.000 0.316 291 F C -0.244 175.617 175.800 0.101 0.000 1.089 291 F CA 0.023 58.054 58.000 0.053 0.000 0.915 291 F CB 2.036 41.072 39.000 0.061 0.000 1.186 291 F HN 0.634 nan 8.300 nan 0.000 0.456 292 S N 3.448 118.556 115.700 -0.987 0.000 2.596 292 S HA 0.485 4.954 4.470 -0.000 0.000 0.270 292 S C -2.270 171.900 174.600 -0.717 0.000 1.155 292 S CA -0.474 57.349 58.200 -0.629 0.000 0.827 292 S CB 1.255 64.483 63.200 0.047 0.000 1.130 292 S HN 0.974 nan 8.310 nan 0.000 0.467 293 H N 0.616 119.407 119.070 -0.466 0.000 2.996 293 H HA 0.286 4.842 4.556 -0.000 0.000 0.368 293 H C 1.116 176.332 175.328 -0.187 0.000 1.185 293 H CA 0.066 55.831 56.048 -0.472 0.000 1.160 293 H CB 1.514 31.106 29.762 -0.284 0.000 1.820 293 H HN 0.906 nan 8.280 nan 0.000 0.547 294 C N 3.156 122.137 119.300 -0.531 0.000 2.432 294 C HA 0.281 4.741 4.460 -0.000 0.000 0.282 294 C C 1.008 176.033 174.990 0.059 0.000 1.388 294 C CA -0.038 58.895 59.018 -0.142 0.000 1.777 294 C CB -1.520 26.107 27.740 -0.188 0.000 1.882 294 C HN 0.674 nan 8.230 nan 0.000 0.520 295 L N -1.245 120.159 121.223 0.302 0.000 0.585 295 L HA -0.073 4.267 4.340 -0.000 0.000 0.356 295 L C -2.248 174.742 176.870 0.200 0.000 1.004 295 L CA -0.026 54.986 54.840 0.287 0.000 1.223 295 L CB -1.213 40.938 42.059 0.154 0.000 0.012 295 L HN 0.150 nan 8.230 nan 0.000 0.091 296 P HA 0.275 nan 4.420 nan 0.000 0.271 296 P C -0.934 176.413 177.300 0.078 0.000 1.216 296 P CA -0.184 62.983 63.100 0.111 0.000 0.776 296 P CB 1.349 33.100 31.700 0.085 0.000 0.881 297 L N 3.680 124.876 121.223 -0.045 0.000 2.341 297 L HA 0.469 4.809 4.340 -0.000 0.000 0.278 297 L C 0.103 176.883 176.870 -0.150 0.000 1.005 297 L CA -0.952 53.746 54.840 -0.237 0.000 0.818 297 L CB 1.547 43.356 42.059 -0.416 0.000 1.259 297 L HN 0.249 nan 8.230 nan 0.000 0.418 298 R N 4.847 125.247 120.500 -0.167 0.000 2.220 298 R HA 0.327 4.667 4.340 -0.000 0.000 0.340 298 R C -0.440 175.785 176.300 -0.125 0.000 1.076 298 R CA -0.449 55.567 56.100 -0.141 0.000 0.920 298 R CB 0.556 30.738 30.300 -0.196 0.000 1.062 298 R HN 0.579 nan 8.270 nan 0.000 0.469 299 R N 2.435 122.881 120.500 -0.091 0.000 2.623 299 R HA -0.022 4.318 4.340 -0.000 0.000 0.271 299 R C 0.344 176.604 176.300 -0.067 0.000 1.043 299 R CA -0.062 55.995 56.100 -0.072 0.000 1.083 299 R CB 0.307 30.576 30.300 -0.052 0.000 0.974 299 R HN 0.712 nan 8.270 nan 0.000 0.436 300 N N -1.049 117.613 118.700 -0.064 0.000 2.800 300 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 300 N C -0.789 174.696 175.510 -0.042 0.000 1.078 300 N CA 1.009 54.027 53.050 -0.054 0.000 0.804 300 N CB -1.029 37.429 38.487 -0.047 0.000 1.135 300 N HN 0.225 nan 8.380 nan 0.000 0.565 304 T N -0.893 113.577 114.554 -0.141 0.000 2.849 304 T HA 0.426 4.776 4.350 -0.000 0.000 0.284 304 T C 0.395 175.046 174.700 -0.082 0.000 1.004 304 T CA 0.363 62.403 62.100 -0.100 0.000 1.021 304 T CB 0.689 69.497 68.868 -0.100 0.000 1.013 304 T HN 0.439 nan 8.240 nan 0.000 0.527 305 D N 1.166 121.531 120.400 -0.058 0.000 2.123 305 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 305 D C 2.347 178.625 176.300 -0.036 0.000 0.992 305 D CA 1.769 55.746 54.000 -0.039 0.000 0.833 305 D CB -0.778 40.003 40.800 -0.032 0.000 0.954 305 D HN 0.765 nan 8.370 nan 0.000 0.455 306 A N 0.593 123.384 122.820 -0.047 0.000 1.908 306 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 306 A C 2.569 180.124 177.584 -0.048 0.000 1.181 306 A CA 1.417 53.428 52.037 -0.043 0.000 0.627 306 A CB -0.750 18.220 19.000 -0.050 0.000 0.818 306 A HN 0.163 nan 8.150 nan 0.000 0.445 307 V N -0.152 119.709 119.914 -0.089 0.000 2.358 307 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 307 V C 2.650 178.729 176.094 -0.025 0.000 1.047 307 V CA 1.930 64.154 62.300 -0.128 0.000 1.035 307 V CB -0.656 30.968 31.823 -0.332 0.000 0.658 307 V HN 0.494 nan 8.190 nan 0.000 0.452 308 M N -0.253 119.348 119.600 0.003 0.000 2.213 308 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 308 M C 1.481 177.824 176.300 0.071 0.000 1.062 308 M CA 1.475 56.829 55.300 0.090 0.000 1.105 308 M CB -1.057 31.578 32.600 0.058 0.000 1.385 308 M HN 0.364 nan 8.290 nan 0.000 0.417 309 D N -0.219 120.201 120.400 0.033 0.000 2.328 309 D HA 0.058 4.698 4.640 -0.000 0.000 0.221 309 D C 0.567 176.885 176.300 0.029 0.000 1.072 309 D CA 0.108 54.125 54.000 0.028 0.000 0.850 309 D CB 0.305 41.112 40.800 0.012 0.000 0.922 309 D HN 0.148 nan 8.370 nan 0.000 0.516 310 S N 1.891 117.613 115.700 0.037 0.000 2.576 310 S HA 0.106 4.576 4.470 -0.000 0.000 0.276 310 S C -1.322 173.306 174.600 0.047 0.000 1.339 310 S CA -1.117 57.105 58.200 0.036 0.000 1.039 310 S CB 1.346 64.567 63.200 0.035 0.000 0.902 310 S HN -0.069 nan 8.310 nan 0.000 0.516 311 P HA 0.004 nan 4.420 nan 0.000 0.234 311 P C 0.002 177.327 177.300 0.042 0.000 1.167 311 P CA 0.783 63.906 63.100 0.039 0.000 0.763 311 P CB -0.191 31.530 31.700 0.036 0.000 0.835 312 N N -1.087 117.643 118.700 0.049 0.000 2.353 312 N HA 0.010 4.750 4.740 -0.000 0.000 0.185 312 N C 0.399 175.935 175.510 0.044 0.000 1.098 312 N CA 0.061 53.130 53.050 0.033 0.000 0.872 312 N CB -0.453 38.068 38.487 0.057 0.000 0.970 312 N HN 0.140 nan 8.380 nan 0.000 0.467 313 C N 1.928 121.287 119.300 0.099 0.000 2.464 313 C HA 0.331 4.791 4.460 -0.000 0.000 0.370 313 C C 1.463 176.481 174.990 0.047 0.000 1.267 313 C CA -0.879 58.232 59.018 0.155 0.000 1.781 313 C CB -1.567 26.312 27.740 0.232 0.000 2.431 313 C HN 0.538 nan 8.230 nan 0.000 0.556 314 I N 4.088 124.650 120.570 -0.015 0.000 3.941 314 I HA 0.325 4.495 4.170 -0.000 0.000 0.335 314 I C 1.646 177.761 176.117 -0.005 0.000 1.402 314 I CA 0.270 61.550 61.300 -0.033 0.000 1.112 314 I CB -0.352 37.587 38.000 -0.103 0.000 1.043 314 I HN 0.579 nan 8.210 nan 0.000 0.395 315 A N 2.180 125.002 122.820 0.003 0.000 1.948 315 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 315 A C 2.165 179.772 177.584 0.038 0.000 1.177 315 A CA 1.692 53.743 52.037 0.023 0.000 0.636 315 A CB -0.471 18.544 19.000 0.023 0.000 0.815 315 A HN 0.501 nan 8.150 nan 0.000 0.449 316 I N 0.338 120.929 120.570 0.035 0.000 2.439 316 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 316 I C 1.606 177.741 176.117 0.029 0.000 1.139 316 I CA 1.232 62.552 61.300 0.032 0.000 1.438 316 I CB -1.449 36.569 38.000 0.031 0.000 1.085 316 I HN 0.321 nan 8.210 nan 0.000 0.427 317 D N 0.645 121.062 120.400 0.028 0.000 2.149 317 D HA -0.205 4.435 4.640 -0.000 0.000 0.201 317 D C 2.022 178.343 176.300 0.035 0.000 0.972 317 D CA 1.034 55.053 54.000 0.032 0.000 0.835 317 D CB 0.037 40.849 40.800 0.021 0.000 0.966 317 D HN 0.486 nan 8.370 nan 0.000 0.476 318 E N 1.034 121.254 120.200 0.034 0.000 2.077 318 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 318 E C 2.042 178.659 176.600 0.029 0.000 0.989 318 E CA 1.011 57.438 56.400 0.044 0.000 0.800 318 E CB 0.047 29.801 29.700 0.089 0.000 0.746 318 E HN 0.122 nan 8.360 nan 0.000 0.452 319 A N 1.362 124.198 122.820 0.027 0.000 1.883 319 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 319 A C 2.130 179.699 177.584 -0.025 0.000 1.186 319 A CA 1.789 53.832 52.037 0.010 0.000 0.624 319 A CB -0.702 18.311 19.000 0.022 0.000 0.822 319 A HN 0.495 nan 8.150 nan 0.000 0.444 320 E N -0.088 120.103 120.200 -0.015 0.000 2.077 320 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 320 E C 1.480 178.004 176.600 -0.128 0.000 0.989 320 E CA 1.342 57.710 56.400 -0.053 0.000 0.800 320 E CB -0.201 29.517 29.700 0.030 0.000 0.746 320 E HN 0.537 nan 8.360 nan 0.000 0.452 321 N N 0.715 119.412 118.700 -0.005 0.000 2.430 321 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 321 N C 1.552 177.011 175.510 -0.086 0.000 1.032 321 N CA 0.518 53.593 53.050 0.041 0.000 0.893 321 N CB -0.222 38.313 38.487 0.080 0.000 0.957 321 N HN 0.147 nan 8.380 nan 0.000 0.442 322 R N 0.556 120.981 120.500 -0.124 0.000 2.105 322 R HA -0.097 4.243 4.340 -0.000 0.000 0.239 322 R C 2.018 178.152 176.300 -0.276 0.000 1.135 322 R CA 0.530 56.533 56.100 -0.162 0.000 0.967 322 R CB -1.017 29.211 30.300 -0.120 0.000 0.861 322 R HN 0.283 nan 8.270 nan 0.000 0.442 323 L N 0.775 121.786 121.223 -0.354 0.000 2.017 323 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 323 L C 2.262 178.900 176.870 -0.385 0.000 1.073 323 L CA 1.911 56.494 54.840 -0.429 0.000 0.745 323 L CB -0.653 41.099 42.059 -0.511 0.000 0.894 323 L HN 0.179 nan 8.230 nan 0.000 0.432 324 H N -1.198 117.811 119.070 -0.102 0.000 2.357 324 H HA -0.037 4.519 4.556 -0.000 0.000 0.301 324 H C 2.458 177.763 175.328 -0.038 0.000 1.082 324 H CA 1.718 57.739 56.048 -0.045 0.000 1.342 324 H CB -0.729 29.041 29.762 0.012 0.000 1.389 324 H HN 0.291 nan 8.280 nan 0.000 0.511 325 V N 1.352 121.275 119.914 0.015 0.000 2.427 325 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 325 V C 2.422 178.420 176.094 -0.159 0.000 1.051 325 V CA 1.623 63.889 62.300 -0.056 0.000 1.048 325 V CB -0.424 31.350 31.823 -0.082 0.000 0.666 325 V HN 0.371 nan 8.190 nan 0.000 0.456 326 Q N -0.494 119.153 119.800 -0.255 0.000 2.119 326 Q HA -0.197 4.142 4.340 -0.000 0.000 0.201 326 Q C 2.311 178.175 176.000 -0.225 0.000 0.972 326 Q CA 1.419 57.003 55.803 -0.364 0.000 0.847 326 Q CB -0.134 28.114 28.738 -0.815 0.000 0.903 326 Q HN 0.588 nan 8.270 nan 0.000 0.433 327 K N 0.202 120.472 120.400 -0.216 0.000 2.097 327 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 327 K C 2.059 178.665 176.600 0.010 0.000 1.050 327 K CA 1.090 57.227 56.287 -0.250 0.000 0.938 327 K CB -0.121 32.015 32.500 -0.607 0.000 0.718 327 K HN 0.133 nan 8.250 nan 0.000 0.442 328 A N 1.359 124.289 122.820 0.183 0.000 1.933 328 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 328 A C 2.100 179.724 177.584 0.067 0.000 1.175 328 A CA 1.233 53.431 52.037 0.268 0.000 0.628 328 A CB -0.535 18.552 19.000 0.145 0.000 0.814 328 A HN 0.162 nan 8.150 nan 0.000 0.444 329 I N -0.711 119.797 120.570 -0.104 0.000 2.202 329 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 329 I C 2.736 178.849 176.117 -0.005 0.000 1.091 329 I CA 1.563 62.729 61.300 -0.223 0.000 1.368 329 I CB -0.343 37.346 38.000 -0.518 0.000 1.058 329 I HN 0.337 nan 8.210 nan 0.000 0.410 330 M N 0.273 119.901 119.600 0.047 0.000 2.117 330 M HA -0.176 4.303 4.480 -0.000 0.000 0.262 330 M C 2.571 178.943 176.300 0.120 0.000 1.065 330 M CA 1.909 57.274 55.300 0.108 0.000 1.114 330 M CB -0.572 32.094 32.600 0.111 0.000 1.361 330 M HN 0.312 nan 8.290 nan 0.000 0.408 331 A N 0.498 123.403 122.820 0.142 0.000 1.933 331 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 331 A C 2.370 180.043 177.584 0.149 0.000 1.175 331 A CA 1.896 54.039 52.037 0.176 0.000 0.628 331 A CB -0.823 18.361 19.000 0.305 0.000 0.814 331 A HN 0.502 nan 8.150 nan 0.000 0.444 332 A N -0.597 122.317 122.820 0.157 0.000 1.968 332 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 332 A C 2.075 179.770 177.584 0.184 0.000 1.169 332 A CA 1.267 53.410 52.037 0.177 0.000 0.638 332 A CB -0.419 18.733 19.000 0.254 0.000 0.812 332 A HN 0.463 nan 8.150 nan 0.000 0.446 333 L N -0.007 121.330 121.223 0.191 0.000 2.270 333 L HA 0.021 4.361 4.340 -0.000 0.000 0.210 333 L C 1.360 178.301 176.870 0.118 0.000 1.104 333 L CA 0.278 55.225 54.840 0.178 0.000 0.804 333 L CB -0.522 41.666 42.059 0.215 0.000 0.937 333 L HN 0.399 nan 8.230 nan 0.000 0.450 334 V N 0.000 119.980 119.914 0.110 0.000 2.409 334 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 334 V CA 0.000 62.352 62.300 0.087 0.000 1.235 334 V CB 0.000 31.875 31.823 0.087 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556