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 3l05_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKHFLNTQDW SRAELDALLT QAALFKRNKL GSELKGKSIA LVFFNPSMRT DATA SEQUENCE RTSFELGAFQ LGGHAVVLQP GKDAWPIEFN LGTVMDGDTS 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 0.000 176.738 176.870 -0.220 0.000 1.165 3 L CA 0.000 54.764 54.840 -0.126 0.000 0.813 3 L CB 0.000 41.990 42.059 -0.115 0.000 0.961 4 K N 3.837 124.101 120.400 -0.226 0.000 2.172 4 K HA 0.645 4.965 4.320 -0.000 0.000 0.276 4 K C -0.694 175.788 176.600 -0.197 0.000 1.013 4 K CA -0.114 56.074 56.287 -0.166 0.000 0.913 4 K CB 0.543 32.961 32.500 -0.137 0.000 1.055 4 K HN 0.631 nan 8.250 nan 0.000 0.461 5 H N 1.818 121.029 119.070 0.235 0.000 2.896 5 H HA 0.375 4.931 4.556 -0.000 0.000 0.318 5 H C -1.091 174.583 175.328 0.578 0.000 1.409 5 H CA -0.662 55.577 56.048 0.319 0.000 1.328 5 H CB 1.103 30.994 29.762 0.214 0.000 1.940 5 H HN 0.487 nan 8.280 nan 0.000 0.665 6 F N 2.093 122.304 119.950 0.435 0.000 2.584 6 F HA 0.263 4.790 4.527 -0.000 0.000 0.328 6 F C -0.151 175.757 175.800 0.179 0.000 1.407 6 F CA -0.252 57.913 58.000 0.275 0.000 1.145 6 F CB -0.430 38.616 39.000 0.077 0.000 1.440 6 F HN 0.279 nan 8.300 nan 0.000 0.580 7 L N 0.984 122.205 121.223 -0.002 0.000 2.145 7 L HA 0.185 4.525 4.340 -0.000 0.000 0.201 7 L C 0.506 177.250 176.870 -0.210 0.000 1.075 7 L CA 0.593 55.398 54.840 -0.060 0.000 0.773 7 L CB -0.169 41.907 42.059 0.028 0.000 0.936 7 L HN 0.269 nan 8.230 nan 0.000 0.451 8 N N -1.469 117.078 118.700 -0.255 0.000 2.329 8 N HA 0.152 4.892 4.740 -0.000 0.000 0.282 8 N C 0.480 175.778 175.510 -0.354 0.000 1.198 8 N CA 0.194 53.096 53.050 -0.247 0.000 0.790 8 N CB 2.038 40.534 38.487 0.014 0.000 1.579 8 N HN -0.103 nan 8.380 nan 0.000 0.475 9 T N -1.557 112.810 114.554 -0.311 0.000 2.951 9 T HA -0.149 4.200 4.350 -0.000 0.000 0.268 9 T C 1.511 176.162 174.700 -0.081 0.000 1.073 9 T CA 1.119 63.097 62.100 -0.203 0.000 1.134 9 T CB 0.121 68.939 68.868 -0.084 0.000 0.884 9 T HN 0.407 nan 8.240 nan 0.000 0.479 10 Q N 1.466 121.135 119.800 -0.219 0.000 2.226 10 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 10 Q C 1.477 177.344 176.000 -0.222 0.000 0.975 10 Q CA 1.446 57.015 55.803 -0.389 0.000 0.866 10 Q CB -0.438 27.636 28.738 -1.106 0.000 0.915 10 Q HN 0.496 nan 8.270 nan 0.000 0.440 11 D N -1.255 119.113 120.400 -0.054 0.000 2.371 11 D HA -0.066 4.574 4.640 -0.000 0.000 0.221 11 D C -0.573 175.832 176.300 0.176 0.000 0.986 11 D CA 0.435 54.476 54.000 0.069 0.000 0.899 11 D CB 0.024 40.925 40.800 0.168 0.000 0.902 11 D HN 0.218 nan 8.370 nan 0.000 0.530 12 W N 1.166 122.423 121.300 -0.072 0.000 2.570 12 W HA 0.312 4.971 4.660 -0.000 0.000 0.337 12 W C 0.669 177.172 176.519 -0.027 0.000 1.067 12 W CA -1.155 56.184 57.345 -0.010 0.000 1.229 12 W CB 0.749 30.248 29.460 0.065 0.000 1.355 12 W HN -0.334 nan 8.180 nan 0.000 0.555 13 S N 1.477 117.272 115.700 0.159 0.000 2.603 13 S HA 0.191 4.661 4.470 -0.000 0.000 0.268 13 S C 1.180 175.855 174.600 0.126 0.000 1.317 13 S CA -0.422 57.829 58.200 0.085 0.000 1.012 13 S CB 1.393 64.610 63.200 0.027 0.000 0.926 13 S HN 0.522 nan 8.310 nan 0.000 0.539 14 R N 1.542 122.085 120.500 0.072 0.000 2.193 14 R HA 0.020 4.360 4.340 -0.000 0.000 0.229 14 R C 2.057 178.402 176.300 0.074 0.000 1.110 14 R CA 1.783 57.922 56.100 0.065 0.000 0.988 14 R CB -1.406 28.913 30.300 0.032 0.000 0.871 14 R HN 0.829 nan 8.270 nan 0.000 0.458 15 A N 0.258 123.120 122.820 0.070 0.000 1.898 15 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 15 A C 1.877 179.525 177.584 0.106 0.000 1.183 15 A CA 1.297 53.372 52.037 0.065 0.000 0.622 15 A CB -0.294 18.730 19.000 0.039 0.000 0.824 15 A HN 0.500 nan 8.150 nan 0.000 0.444 16 E N 0.146 120.446 120.200 0.166 0.000 2.072 16 E HA -0.093 4.256 4.350 -0.000 0.000 0.191 16 E C 1.944 178.739 176.600 0.324 0.000 0.985 16 E CA 0.940 57.515 56.400 0.292 0.000 0.801 16 E CB -0.312 29.634 29.700 0.409 0.000 0.750 16 E HN 0.569 nan 8.360 nan 0.000 0.452 17 L N 1.490 122.880 121.223 0.279 0.000 2.012 17 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 17 L C 2.070 178.993 176.870 0.090 0.000 1.073 17 L CA 1.171 56.106 54.840 0.158 0.000 0.748 17 L CB -0.519 41.612 42.059 0.121 0.000 0.891 17 L HN 0.113 nan 8.230 nan 0.000 0.431 18 D N 0.141 120.590 120.400 0.081 0.000 2.144 18 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 18 D C 2.196 178.523 176.300 0.044 0.000 0.984 18 D CA 1.509 55.538 54.000 0.048 0.000 0.834 18 D CB -0.023 40.800 40.800 0.038 0.000 0.955 18 D HN 0.330 nan 8.370 nan 0.000 0.465 19 A N 0.630 123.491 122.820 0.068 0.000 1.930 19 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 19 A C 2.386 179.999 177.584 0.047 0.000 1.175 19 A CA 0.716 52.786 52.037 0.056 0.000 0.627 19 A CB -0.644 18.405 19.000 0.082 0.000 0.815 19 A HN 0.181 nan 8.150 nan 0.000 0.443 20 L N -0.504 120.755 121.223 0.061 0.000 1.976 20 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 20 L C 2.551 179.421 176.870 0.000 0.000 1.071 20 L CA 1.366 56.214 54.840 0.013 0.000 0.746 20 L CB -0.587 41.435 42.059 -0.062 0.000 0.890 20 L HN 0.390 nan 8.230 nan 0.000 0.432 21 L N -0.884 120.340 121.223 0.001 0.000 2.127 21 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 21 L C 2.476 179.344 176.870 -0.003 0.000 1.089 21 L CA 1.402 56.242 54.840 0.001 0.000 0.757 21 L CB -0.985 41.075 42.059 0.002 0.000 0.899 21 L HN 0.342 nan 8.230 nan 0.000 0.434 22 T N -1.627 112.921 114.554 -0.009 0.000 2.896 22 T HA -0.172 4.178 4.350 -0.000 0.000 0.263 22 T C 1.862 176.527 174.700 -0.058 0.000 1.050 22 T CA 0.874 62.957 62.100 -0.029 0.000 1.140 22 T CB -0.032 68.820 68.868 -0.026 0.000 0.877 22 T HN 0.141 nan 8.240 nan 0.000 0.457 23 Q N 1.266 121.035 119.800 -0.052 0.000 2.224 23 Q HA 0.184 4.524 4.340 -0.000 0.000 0.203 23 Q C 2.136 178.106 176.000 -0.050 0.000 0.970 23 Q CA 1.336 57.068 55.803 -0.118 0.000 0.865 23 Q CB -0.564 28.141 28.738 -0.055 0.000 0.922 23 Q HN 0.505 nan 8.270 nan 0.000 0.445 24 A N 0.010 122.858 122.820 0.048 0.000 1.872 24 A HA 0.083 4.403 4.320 -0.000 0.000 0.214 24 A C 2.255 179.868 177.584 0.048 0.000 1.187 24 A CA 1.500 53.615 52.037 0.129 0.000 0.614 24 A CB -1.065 17.986 19.000 0.086 0.000 0.826 24 A HN 0.441 nan 8.150 nan 0.000 0.442 25 A N -0.528 122.280 122.820 -0.021 0.000 1.978 25 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 25 A C 2.192 179.719 177.584 -0.096 0.000 1.170 25 A CA 1.551 53.548 52.037 -0.067 0.000 0.636 25 A CB -0.529 18.439 19.000 -0.053 0.000 0.810 25 A HN 0.519 nan 8.150 nan 0.000 0.448 26 L N -2.135 119.021 121.223 -0.112 0.000 2.044 26 L HA -0.006 4.333 4.340 -0.000 0.000 0.205 26 L C 2.265 179.053 176.870 -0.138 0.000 1.075 26 L CA 1.155 55.894 54.840 -0.168 0.000 0.747 26 L CB -0.218 41.676 42.059 -0.274 0.000 0.903 26 L HN 0.472 nan 8.230 nan 0.000 0.435 27 F N -0.179 119.736 119.950 -0.058 0.000 2.546 27 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 27 F C 2.407 178.155 175.800 -0.086 0.000 1.120 27 F CA 0.710 58.691 58.000 -0.032 0.000 1.456 27 F CB 0.082 39.095 39.000 0.021 0.000 1.088 27 F HN 0.040 nan 8.300 nan 0.000 0.572 28 K N 0.425 120.763 120.400 -0.102 0.000 2.365 28 K HA -0.002 4.317 4.320 -0.000 0.000 0.197 28 K C 1.806 178.291 176.600 -0.193 0.000 1.042 28 K CA 0.494 56.492 56.287 -0.483 0.000 0.987 28 K CB 0.201 32.263 32.500 -0.730 0.000 0.779 28 K HN 0.186 nan 8.250 nan 0.000 0.484 29 R N -0.228 120.217 120.500 -0.091 0.000 2.237 29 R HA 0.131 4.470 4.340 -0.000 0.000 0.195 29 R C -0.186 176.109 176.300 -0.009 0.000 0.956 29 R CA 0.325 56.394 56.100 -0.051 0.000 1.029 29 R CB 0.405 30.672 30.300 -0.056 0.000 0.972 29 R HN 0.056 nan 8.270 nan 0.000 0.493 30 N N 1.380 120.096 118.700 0.028 0.000 2.690 30 N HA 0.042 4.782 4.740 -0.000 0.000 0.255 30 N C 0.047 175.647 175.510 0.150 0.000 1.195 30 N CA -0.101 52.987 53.050 0.064 0.000 0.790 30 N CB 1.611 40.124 38.487 0.043 0.000 1.216 30 N HN 0.174 nan 8.380 nan 0.000 0.528 31 K N 0.406 120.876 120.400 0.117 0.000 2.097 31 K HA 0.022 4.342 4.320 -0.000 0.000 0.205 31 K C 0.482 177.123 176.600 0.068 0.000 1.050 31 K CA 0.599 56.961 56.287 0.125 0.000 0.938 31 K CB 0.284 32.847 32.500 0.104 0.000 0.718 31 K HN 0.251 nan 8.250 nan 0.000 0.442 32 L N 1.455 122.701 121.223 0.039 0.000 2.349 32 L HA 0.354 4.693 4.340 -0.000 0.000 0.275 32 L C 0.497 177.390 176.870 0.038 0.000 1.115 32 L CA -0.232 54.598 54.840 -0.017 0.000 0.820 32 L CB 1.440 43.472 42.059 -0.045 0.000 1.135 32 L HN 0.424 nan 8.230 nan 0.000 0.445 33 G N 0.241 109.046 108.800 0.008 0.000 2.619 33 G HA2 0.424 4.384 3.960 -0.000 0.000 0.305 33 G HA3 0.424 4.384 3.960 -0.000 0.000 0.305 33 G C -0.664 174.245 174.900 0.016 0.000 1.330 33 G CA 0.085 45.227 45.100 0.070 0.000 0.789 33 G HN 0.485 nan 8.290 nan 0.000 0.487 34 S N -1.360 114.368 115.700 0.046 0.000 2.941 34 S HA 0.232 4.702 4.470 -0.000 0.000 0.251 34 S C 0.586 175.213 174.600 0.045 0.000 1.029 34 S CA -0.020 58.194 58.200 0.023 0.000 1.062 34 S CB 1.041 64.251 63.200 0.017 0.000 0.977 34 S HN 0.393 nan 8.310 nan 0.000 0.552 35 E N 1.675 121.922 120.200 0.078 0.000 2.265 35 E HA 0.093 4.442 4.350 -0.000 0.000 0.196 35 E C 0.961 177.597 176.600 0.061 0.000 0.996 35 E CA 0.943 57.400 56.400 0.096 0.000 0.832 35 E CB -0.256 29.550 29.700 0.177 0.000 0.756 35 E HN 0.616 nan 8.360 nan 0.000 0.491 36 L N -0.001 121.243 121.223 0.036 0.000 3.014 36 L HA 0.193 4.533 4.340 -0.000 0.000 0.263 36 L C 0.319 177.211 176.870 0.037 0.000 1.207 36 L CA -0.427 54.435 54.840 0.036 0.000 1.017 36 L CB 0.339 42.414 42.059 0.026 0.000 1.360 36 L HN -0.117 nan 8.230 nan 0.000 0.560 37 K N 1.277 121.695 120.400 0.029 0.000 2.491 37 K HA 0.044 4.363 4.320 -0.000 0.000 0.279 37 K C 1.265 177.888 176.600 0.039 0.000 1.026 37 K CA 1.159 57.462 56.287 0.027 0.000 1.070 37 K CB 0.402 32.914 32.500 0.021 0.000 0.887 37 K HN 0.365 nan 8.250 nan 0.000 0.481 38 G N 3.103 111.929 108.800 0.045 0.000 2.189 38 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.267 38 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.267 38 G C 0.063 175.001 174.900 0.063 0.000 0.975 38 G CA 0.445 45.574 45.100 0.048 0.000 0.644 38 G HN 0.525 nan 8.290 nan 0.000 0.537 39 K N 0.564 121.006 120.400 0.070 0.000 2.098 39 K HA 0.756 5.076 4.320 -0.000 0.000 0.244 39 K C 0.557 177.220 176.600 0.105 0.000 1.014 39 K CA 0.329 56.663 56.287 0.079 0.000 0.917 39 K CB 1.508 34.049 32.500 0.068 0.000 1.072 39 K HN 0.866 nan 8.250 nan 0.000 0.477 40 S N -0.673 115.089 115.700 0.103 0.000 2.596 40 S HA 0.671 5.141 4.470 -0.000 0.000 0.270 40 S C -0.934 173.710 174.600 0.073 0.000 1.155 40 S CA -0.976 57.291 58.200 0.113 0.000 0.827 40 S CB 1.359 64.652 63.200 0.155 0.000 1.130 40 S HN 0.584 nan 8.310 nan 0.000 0.467 41 I N 0.861 121.453 120.570 0.036 0.000 2.619 41 I HA 0.733 4.903 4.170 -0.000 0.000 0.292 41 I C -0.898 175.192 176.117 -0.044 0.000 1.100 41 I CA -1.034 60.262 61.300 -0.008 0.000 1.043 41 I CB 1.832 39.809 38.000 -0.039 0.000 1.239 41 I HN 1.075 nan 8.210 nan 0.000 0.420 42 A N 8.388 131.182 122.820 -0.045 0.000 2.252 42 A HA 0.591 4.911 4.320 -0.000 0.000 0.309 42 A C -0.791 176.689 177.584 -0.175 0.000 1.285 42 A CA -0.505 51.498 52.037 -0.056 0.000 0.900 42 A CB 0.236 19.247 19.000 0.019 0.000 1.157 42 A HN 0.702 nan 8.150 nan 0.000 0.536 43 L N 4.203 125.306 121.223 -0.199 0.000 2.270 43 L HA 0.273 4.613 4.340 -0.000 0.000 0.286 43 L C -0.642 175.973 176.870 -0.425 0.000 1.059 43 L CA -0.589 54.025 54.840 -0.377 0.000 0.839 43 L CB 0.880 42.829 42.059 -0.184 0.000 1.221 43 L HN 0.418 nan 8.230 nan 0.000 0.431 44 V N 3.682 123.264 119.914 -0.553 0.000 2.368 44 V HA 0.265 4.385 4.120 -0.000 0.000 0.266 44 V C -0.149 175.549 176.094 -0.660 0.000 1.045 44 V CA -0.169 61.843 62.300 -0.479 0.000 0.899 44 V CB 0.349 31.966 31.823 -0.342 0.000 1.006 44 V HN 0.340 nan 8.190 nan 0.000 0.470 45 F N 4.382 124.142 119.950 -0.318 0.000 2.411 45 F HA 0.524 5.051 4.527 -0.000 0.000 0.352 45 F C 0.508 176.099 175.800 -0.348 0.000 1.123 45 F CA -0.673 57.174 58.000 -0.256 0.000 1.044 45 F CB 1.364 40.255 39.000 -0.181 0.000 1.135 45 F HN 0.362 nan 8.300 nan 0.000 0.461 46 F N 1.480 121.439 119.950 0.015 0.000 2.664 46 F HA 0.262 4.789 4.527 -0.000 0.000 0.303 46 F C 0.026 175.773 175.800 -0.089 0.000 1.092 46 F CA -0.283 57.714 58.000 -0.004 0.000 1.305 46 F CB -0.143 38.857 39.000 -0.000 0.000 1.054 46 F HN 0.371 nan 8.300 nan 0.000 0.565 47 N N -1.524 117.151 118.700 -0.042 0.000 2.825 47 N HA 0.377 5.117 4.740 -0.000 0.000 0.253 47 N C -2.812 172.592 175.510 -0.175 0.000 1.426 47 N CA -1.702 51.201 53.050 -0.245 0.000 0.851 47 N CB 0.862 38.787 38.487 -0.936 0.000 1.470 47 N HN -0.352 nan 8.380 nan 0.000 0.517 48 P HA 0.257 nan 4.420 nan 0.000 0.271 48 P C -0.962 176.278 177.300 -0.100 0.000 1.233 48 P CA -0.140 62.903 63.100 -0.095 0.000 0.789 48 P CB 0.593 32.287 31.700 -0.010 0.000 0.951 49 S N 0.535 116.133 115.700 -0.171 0.000 2.579 49 S HA 0.459 4.928 4.470 -0.000 0.000 0.290 49 S C -0.415 174.085 174.600 -0.167 0.000 1.123 49 S CA -0.578 57.532 58.200 -0.150 0.000 0.894 49 S CB 0.495 63.499 63.200 -0.326 0.000 1.095 49 S HN 0.388 nan 8.310 nan 0.000 0.450 50 M N 3.362 122.934 119.600 -0.048 0.000 3.046 50 M HA 0.403 4.883 4.480 -0.000 0.000 0.215 50 M C 1.631 177.929 176.300 -0.004 0.000 1.815 50 M CA 0.843 56.118 55.300 -0.041 0.000 1.316 50 M CB -0.904 31.691 32.600 -0.009 0.000 1.187 50 M HN 0.783 nan 8.290 nan 0.000 0.595 51 R N -0.151 120.374 120.500 0.042 0.000 2.080 51 R HA -0.106 4.233 4.340 -0.000 0.000 0.236 51 R C 2.022 178.372 176.300 0.083 0.000 1.137 51 R CA 2.573 58.704 56.100 0.052 0.000 0.943 51 R CB -0.769 29.572 30.300 0.068 0.000 0.846 51 R HN 0.454 nan 8.270 nan 0.000 0.431 52 T N 0.763 115.420 114.554 0.172 0.000 2.643 52 T HA -0.180 4.170 4.350 -0.000 0.000 0.264 52 T C 1.810 176.733 174.700 0.373 0.000 1.045 52 T CA 1.197 63.486 62.100 0.316 0.000 1.155 52 T CB -0.245 68.916 68.868 0.488 0.000 0.863 52 T HN 0.193 nan 8.240 nan 0.000 0.420 53 R N 0.930 121.559 120.500 0.216 0.000 2.096 53 R HA -0.137 4.203 4.340 -0.000 0.000 0.240 53 R C 2.259 178.637 176.300 0.129 0.000 1.139 53 R CA 2.093 58.268 56.100 0.125 0.000 0.952 53 R CB -1.141 28.949 30.300 -0.349 0.000 0.854 53 R HN 0.379 nan 8.270 nan 0.000 0.436 54 T N 0.465 115.050 114.554 0.052 0.000 2.812 54 T HA -0.095 4.255 4.350 -0.000 0.000 0.264 54 T C 1.830 176.550 174.700 0.033 0.000 1.042 54 T CA 1.753 63.870 62.100 0.029 0.000 1.140 54 T CB -0.231 68.635 68.868 -0.004 0.000 0.870 54 T HN 0.545 nan 8.240 nan 0.000 0.445 55 S N 0.644 116.346 115.700 0.003 0.000 2.453 55 S HA 0.021 4.491 4.470 -0.000 0.000 0.231 55 S C 1.702 176.231 174.600 -0.119 0.000 1.005 55 S CA 0.479 58.622 58.200 -0.096 0.000 0.949 55 S CB -0.637 62.450 63.200 -0.188 0.000 0.774 55 S HN 0.315 nan 8.310 nan 0.000 0.510 56 F N 2.140 122.110 119.950 0.033 0.000 2.179 56 F HA 0.224 4.750 4.527 -0.000 0.000 0.292 56 F C 2.668 178.480 175.800 0.019 0.000 1.089 56 F CA 0.963 58.980 58.000 0.028 0.000 1.295 56 F CB -0.624 38.417 39.000 0.068 0.000 1.041 56 F HN 0.265 nan 8.300 nan 0.000 0.487 57 E N 0.272 120.609 120.200 0.228 0.000 2.118 57 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 57 E C 2.163 178.834 176.600 0.119 0.000 0.992 57 E CA 1.217 57.689 56.400 0.119 0.000 0.804 57 E CB -0.236 29.503 29.700 0.065 0.000 0.741 57 E HN 0.407 nan 8.360 nan 0.000 0.458 58 L N -0.367 120.917 121.223 0.102 0.000 2.179 58 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 58 L C 2.466 179.405 176.870 0.114 0.000 1.096 58 L CA 0.802 55.723 54.840 0.135 0.000 0.779 58 L CB -0.253 41.849 42.059 0.072 0.000 0.922 58 L HN 0.284 nan 8.230 nan 0.000 0.443 59 G N -0.572 108.244 108.800 0.027 0.000 2.402 59 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 59 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 59 G C 1.731 176.621 174.900 -0.016 0.000 1.162 59 G CA 0.741 45.808 45.100 -0.055 0.000 0.777 59 G HN 0.447 nan 8.290 nan 0.000 0.539 60 A N 0.488 123.355 122.820 0.077 0.000 1.902 60 A HA 0.071 4.390 4.320 -0.000 0.000 0.217 60 A C 2.159 179.812 177.584 0.115 0.000 1.181 60 A CA 1.632 53.722 52.037 0.089 0.000 0.623 60 A CB -0.562 18.504 19.000 0.109 0.000 0.818 60 A HN 0.412 nan 8.150 nan 0.000 0.443 61 F N 0.801 120.764 119.950 0.021 0.000 2.075 61 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 61 F C 2.317 178.125 175.800 0.013 0.000 1.113 61 F CA 2.198 60.219 58.000 0.035 0.000 1.218 61 F CB -0.799 38.223 39.000 0.036 0.000 0.984 61 F HN 0.310 nan 8.300 nan 0.000 0.472 62 Q N 0.024 119.664 119.800 -0.266 0.000 2.368 62 Q HA -0.117 4.223 4.340 -0.000 0.000 0.210 62 Q C 1.480 177.310 176.000 -0.283 0.000 0.982 62 Q CA 1.234 56.819 55.803 -0.363 0.000 0.884 62 Q CB -0.209 28.439 28.738 -0.150 0.000 0.933 62 Q HN 0.486 nan 8.270 nan 0.000 0.460 63 L N -1.533 119.566 121.223 -0.206 0.000 2.818 63 L HA 0.295 4.635 4.340 -0.000 0.000 0.243 63 L C 0.967 177.786 176.870 -0.086 0.000 1.185 63 L CA 0.217 54.973 54.840 -0.140 0.000 0.988 63 L CB 0.376 42.347 42.059 -0.146 0.000 1.292 63 L HN 0.327 nan 8.230 nan 0.000 0.519 64 G N -0.042 108.686 108.800 -0.121 0.000 2.199 64 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 64 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 64 G C 0.576 175.494 174.900 0.031 0.000 0.982 64 G CA -0.016 45.053 45.100 -0.050 0.000 0.632 64 G HN 0.516 nan 8.290 nan 0.000 0.529 65 G N -1.121 107.713 108.800 0.056 0.000 2.543 65 G HA2 0.630 4.590 3.960 -0.000 0.000 0.267 65 G HA3 0.630 4.590 3.960 -0.000 0.000 0.267 65 G C -0.532 174.501 174.900 0.222 0.000 1.406 65 G CA 0.145 45.314 45.100 0.116 0.000 1.048 65 G HN 1.219 nan 8.290 nan 0.000 0.548 66 H N -1.805 117.318 119.070 0.089 0.000 3.026 66 H HA 0.595 5.151 4.556 -0.000 0.000 0.352 66 H C -0.609 174.766 175.328 0.079 0.000 1.090 66 H CA -0.076 56.031 56.048 0.098 0.000 1.268 66 H CB 1.314 31.122 29.762 0.077 0.000 1.816 66 H HN 0.677 nan 8.280 nan 0.000 0.518 67 A N 4.004 126.577 122.820 -0.413 0.000 2.301 67 A HA 0.620 4.940 4.320 -0.000 0.000 0.312 67 A C -0.913 176.382 177.584 -0.481 0.000 1.182 67 A CA -0.599 51.257 52.037 -0.303 0.000 0.826 67 A CB 0.878 19.814 19.000 -0.105 0.000 1.134 67 A HN 0.458 nan 8.150 nan 0.000 0.501 68 V N 3.654 123.439 119.914 -0.214 0.000 2.350 68 V HA 0.268 4.388 4.120 -0.000 0.000 0.285 68 V C -0.180 175.884 176.094 -0.049 0.000 1.014 68 V CA -0.535 61.699 62.300 -0.111 0.000 0.831 68 V CB 1.232 33.054 31.823 -0.002 0.000 1.000 68 V HN 0.620 nan 8.190 nan 0.000 0.433 69 V N 7.106 127.007 119.914 -0.021 0.000 2.432 69 V HA 0.410 4.530 4.120 -0.000 0.000 0.271 69 V C 0.028 176.138 176.094 0.026 0.000 1.046 69 V CA -0.150 62.177 62.300 0.045 0.000 0.945 69 V CB 1.140 33.008 31.823 0.076 0.000 0.992 69 V HN 0.614 nan 8.190 nan 0.000 0.471 70 L N 5.170 126.404 121.223 0.018 0.000 2.346 70 L HA 0.591 4.931 4.340 -0.000 0.000 0.274 70 L C -0.259 176.578 176.870 -0.054 0.000 1.007 70 L CA -0.502 54.321 54.840 -0.028 0.000 0.818 70 L CB 2.129 44.163 42.059 -0.040 0.000 1.284 70 L HN 0.581 nan 8.230 nan 0.000 0.424 71 Q N 3.190 122.938 119.800 -0.087 0.000 2.771 71 Q HA 0.305 4.645 4.340 -0.000 0.000 0.247 71 Q C -2.486 173.419 176.000 -0.158 0.000 0.986 71 Q CA -1.918 53.810 55.803 -0.126 0.000 0.713 71 Q CB 1.707 30.407 28.738 -0.063 0.000 1.241 71 Q HN 0.267 nan 8.270 nan 0.000 0.488 72 P HA -0.098 nan 4.420 nan 0.000 0.260 72 P C 0.848 178.158 177.300 0.016 0.000 1.172 72 P CA 1.392 64.428 63.100 -0.107 0.000 0.760 72 P CB 0.674 32.291 31.700 -0.139 0.000 0.773 73 G N 3.101 111.931 108.800 0.050 0.000 2.349 73 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.213 73 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.213 73 G C 1.191 176.095 174.900 0.007 0.000 1.044 73 G CA -0.020 45.122 45.100 0.070 0.000 0.633 73 G HN 0.436 nan 8.290 nan 0.000 0.506 74 K N 0.903 121.284 120.400 -0.032 0.000 2.102 74 K HA 0.212 4.532 4.320 -0.000 0.000 0.208 74 K C 2.142 178.680 176.600 -0.104 0.000 1.027 74 K CA 2.020 58.275 56.287 -0.054 0.000 0.958 74 K CB -0.483 31.988 32.500 -0.050 0.000 0.819 74 K HN 0.569 nan 8.250 nan 0.000 0.453 75 D N 0.091 120.416 120.400 -0.125 0.000 2.431 75 D HA 0.129 4.769 4.640 -0.000 0.000 0.235 75 D C 0.588 176.728 176.300 -0.268 0.000 0.980 75 D CA -0.063 53.832 54.000 -0.176 0.000 0.912 75 D CB -0.210 40.514 40.800 -0.127 0.000 1.056 75 D HN 0.120 nan 8.370 nan 0.000 0.494 76 A N -0.144 122.558 122.820 -0.196 0.000 2.271 76 A HA 0.485 4.805 4.320 -0.000 0.000 0.288 76 A C -0.704 176.785 177.584 -0.158 0.000 1.094 76 A CA -0.736 51.183 52.037 -0.197 0.000 0.828 76 A CB 0.081 19.044 19.000 -0.061 0.000 1.091 76 A HN 0.287 nan 8.150 nan 0.000 0.493 77 W N 1.107 122.423 121.300 0.026 0.000 2.181 77 W HA 0.349 5.009 4.660 -0.000 0.000 0.335 77 W C -1.826 174.724 176.519 0.052 0.000 1.310 77 W CA -1.530 55.834 57.345 0.031 0.000 1.226 77 W CB 0.214 29.687 29.460 0.022 0.000 1.155 77 W HN 0.460 nan 8.180 nan 0.000 0.565 78 P HA 0.111 nan 4.420 nan 0.000 0.268 78 P C -0.543 176.881 177.300 0.207 0.000 1.205 78 P CA 0.428 63.685 63.100 0.261 0.000 0.771 78 P CB 0.962 32.795 31.700 0.222 0.000 0.858 79 I N 1.147 121.854 120.570 0.228 0.000 2.525 79 I HA 0.354 4.524 4.170 -0.000 0.000 0.301 79 I C 0.636 176.659 176.117 -0.156 0.000 0.992 79 I CA -0.915 60.383 61.300 -0.004 0.000 1.162 79 I CB 1.651 39.618 38.000 -0.056 0.000 1.332 79 I HN 0.269 nan 8.210 nan 0.000 0.458 80 E N 3.204 123.159 120.200 -0.408 0.000 2.191 80 E HA 0.391 4.740 4.350 -0.000 0.000 0.278 80 E C -0.802 175.237 176.600 -0.936 0.000 0.972 80 E CA -0.079 56.070 56.400 -0.417 0.000 0.804 80 E CB 0.978 30.515 29.700 -0.270 0.000 1.110 80 E HN 0.423 nan 8.360 nan 0.000 0.394 81 F N 0.925 120.644 119.950 -0.384 0.000 2.740 81 F HA 0.297 4.824 4.527 -0.000 0.000 0.304 81 F C 0.390 176.079 175.800 -0.186 0.000 1.098 81 F CA -0.467 57.312 58.000 -0.368 0.000 1.258 81 F CB 0.299 39.173 39.000 -0.211 0.000 1.061 81 F HN 0.306 nan 8.300 nan 0.000 0.598 82 N N 2.339 121.071 118.700 0.054 0.000 2.520 82 N HA 0.215 4.955 4.740 -0.000 0.000 0.273 82 N C -0.319 175.329 175.510 0.230 0.000 1.155 82 N CA 0.094 53.215 53.050 0.119 0.000 0.967 82 N CB 1.079 39.612 38.487 0.077 0.000 1.092 82 N HN 0.070 nan 8.380 nan 0.000 0.457 83 L N 0.507 121.848 121.223 0.197 0.000 2.395 83 L HA 0.248 4.588 4.340 -0.000 0.000 0.269 83 L C 1.722 178.626 176.870 0.057 0.000 1.133 83 L CA -0.198 54.726 54.840 0.141 0.000 0.812 83 L CB 0.541 42.658 42.059 0.097 0.000 1.125 83 L HN 0.782 nan 8.230 nan 0.000 0.452 84 G N 1.429 110.224 108.800 -0.007 0.000 2.412 84 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.252 84 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.252 84 G C 0.601 175.501 174.900 0.000 0.000 1.038 84 G CA 0.534 45.625 45.100 -0.015 0.000 0.628 84 G HN 0.589 nan 8.290 nan 0.000 0.531 85 T N 0.909 115.481 114.554 0.030 0.000 2.934 85 T HA 0.307 4.656 4.350 -0.000 0.000 0.321 85 T C 0.695 175.405 174.700 0.015 0.000 1.080 85 T CA 0.567 62.685 62.100 0.030 0.000 1.132 85 T CB 1.552 70.450 68.868 0.050 0.000 1.039 85 T HN 0.614 nan 8.240 nan 0.000 0.543 86 V N 5.353 125.271 119.914 0.008 0.000 2.353 86 V HA 0.168 4.288 4.120 -0.000 0.000 0.264 86 V C 0.638 176.733 176.094 0.002 0.000 1.049 86 V CA -0.247 62.052 62.300 -0.002 0.000 0.896 86 V CB 0.434 32.254 31.823 -0.004 0.000 1.025 86 V HN 0.846 nan 8.190 nan 0.000 0.475 87 M N 5.029 124.628 119.600 -0.001 0.000 3.070 87 M HA 0.134 4.614 4.480 -0.000 0.000 0.275 87 M C 0.092 176.385 176.300 -0.012 0.000 1.510 87 M CA 0.094 55.392 55.300 -0.003 0.000 1.608 87 M CB -0.508 32.087 32.600 -0.008 0.000 1.266 87 M HN 0.789 nan 8.290 nan 0.000 0.514 88 D N -0.802 119.596 120.400 -0.003 0.000 2.535 88 D HA 0.257 4.897 4.640 -0.000 0.000 0.229 88 D C 0.735 177.038 176.300 0.006 0.000 1.238 88 D CA -0.376 53.622 54.000 -0.004 0.000 0.824 88 D CB 0.398 41.196 40.800 -0.003 0.000 1.045 88 D HN 0.393 nan 8.370 nan 0.000 0.500 89 G N -0.101 108.706 108.800 0.012 0.000 3.134 89 G HA2 0.129 4.089 3.960 -0.000 0.000 0.158 89 G HA3 0.129 4.089 3.960 -0.000 0.000 0.158 89 G C 0.443 175.362 174.900 0.032 0.000 1.334 89 G CA -0.318 44.796 45.100 0.024 0.000 1.001 89 G HN -0.028 nan 8.290 nan 0.000 0.600 90 D N 0.579 121.007 120.400 0.047 0.000 2.194 90 D HA -0.002 4.638 4.640 -0.000 0.000 0.204 90 D C 1.588 177.932 176.300 0.073 0.000 0.964 90 D CA 1.167 55.206 54.000 0.065 0.000 0.846 90 D CB -0.317 40.530 40.800 0.078 0.000 0.962 90 D HN 0.390 nan 8.370 nan 0.000 0.490 91 T N -1.040 113.547 114.554 0.055 0.000 2.870 91 T HA 0.237 4.587 4.350 -0.000 0.000 0.300 91 T C 1.172 175.880 174.700 0.013 0.000 0.989 91 T CA -0.443 61.684 62.100 0.046 0.000 1.139 91 T CB 1.637 70.512 68.868 0.011 0.000 0.920 91 T HN -0.252 nan 8.240 nan 0.000 0.537 92 S N 2.582 118.295 115.700 0.021 0.000 2.470 92 S HA 0.127 4.597 4.470 -0.000 0.000 0.222 92 S C 0.655 175.186 174.600 -0.116 0.000 1.024 92 S CA 0.087 58.244 58.200 -0.072 0.000 0.931 92 S CB -0.187 62.953 63.200 -0.099 0.000 0.791 92 S HN 0.960 nan 8.310 nan 0.000 0.513 93 E N -0.287 119.870 120.200 -0.071 0.000 2.445 93 E HA 0.394 4.744 4.350 -0.000 0.000 0.279 93 E C -1.344 175.184 176.600 -0.121 0.000 1.018 93 E CA -0.906 55.441 56.400 -0.089 0.000 0.816 93 E CB 0.916 30.565 29.700 -0.085 0.000 1.356 93 E HN 0.089 nan 8.360 nan 0.000 0.462 94 H N 0.669 119.598 119.070 -0.236 0.000 2.479 94 H HA 0.234 4.790 4.556 -0.000 0.000 0.335 94 H C 0.642 175.694 175.328 -0.460 0.000 1.142 94 H CA -0.566 55.274 56.048 -0.346 0.000 1.234 94 H CB 1.943 31.519 29.762 -0.310 0.000 1.503 94 H HN 0.675 nan 8.280 nan 0.000 0.510 95 I N 4.175 124.277 120.570 -0.780 0.000 2.399 95 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 95 I C 2.124 177.941 176.117 -0.499 0.000 1.146 95 I CA 1.896 62.757 61.300 -0.732 0.000 1.412 95 I CB -0.692 36.717 38.000 -0.985 0.000 1.076 95 I HN 0.715 nan 8.210 nan 0.000 0.432 96 A N -0.511 122.017 122.820 -0.487 0.000 1.972 96 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 96 A C 2.166 179.550 177.584 -0.333 0.000 1.169 96 A CA 1.951 53.508 52.037 -0.800 0.000 0.635 96 A CB -0.563 17.897 19.000 -0.900 0.000 0.810 96 A HN 0.491 nan 8.150 nan 0.000 0.446 97 E N -0.804 119.257 120.200 -0.232 0.000 2.060 97 E HA 0.006 4.356 4.350 -0.000 0.000 0.189 97 E C 2.055 178.581 176.600 -0.123 0.000 0.974 97 E CA 0.914 57.225 56.400 -0.149 0.000 0.808 97 E CB -0.332 29.296 29.700 -0.121 0.000 0.768 97 E HN 0.240 nan 8.360 nan 0.000 0.453 98 V N 1.167 120.995 119.914 -0.143 0.000 2.287 98 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 98 V C 2.227 178.283 176.094 -0.063 0.000 1.053 98 V CA 2.021 64.265 62.300 -0.094 0.000 1.027 98 V CB -0.859 30.894 31.823 -0.117 0.000 0.646 98 V HN 0.352 nan 8.190 nan 0.000 0.447 99 A N -0.249 122.500 122.820 -0.117 0.000 1.930 99 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 99 A C 2.371 179.981 177.584 0.044 0.000 1.175 99 A CA 1.662 53.703 52.037 0.007 0.000 0.627 99 A CB -0.444 18.570 19.000 0.022 0.000 0.815 99 A HN 0.529 nan 8.150 nan 0.000 0.443 100 R N -0.760 119.739 120.500 -0.001 0.000 2.090 100 R HA -0.027 4.313 4.340 -0.000 0.000 0.228 100 R C 2.021 178.276 176.300 -0.076 0.000 1.110 100 R CA 1.249 57.344 56.100 -0.010 0.000 0.973 100 R CB -0.512 29.779 30.300 -0.016 0.000 0.869 100 R HN 0.389 nan 8.270 nan 0.000 0.440 101 V N 1.777 121.620 119.914 -0.118 0.000 2.261 101 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 101 V C 2.360 178.243 176.094 -0.351 0.000 1.047 101 V CA 1.652 63.799 62.300 -0.255 0.000 1.015 101 V CB -0.414 31.293 31.823 -0.193 0.000 0.642 101 V HN 0.276 nan 8.190 nan 0.000 0.446 102 L N 0.486 121.634 121.223 -0.125 0.000 2.127 102 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 102 L C 2.537 179.407 176.870 0.001 0.000 1.089 102 L CA 1.642 56.477 54.840 -0.008 0.000 0.757 102 L CB -1.095 41.043 42.059 0.131 0.000 0.899 102 L HN 0.509 nan 8.230 nan 0.000 0.434 103 G N -0.598 108.201 108.800 -0.002 0.000 2.535 103 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 103 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 103 G C 1.672 176.572 174.900 0.000 0.000 1.122 103 G CA 0.205 45.322 45.100 0.029 0.000 0.769 103 G HN 0.200 nan 8.290 nan 0.000 0.549 104 R N -0.991 119.452 120.500 -0.096 0.000 2.265 104 R HA 0.213 4.553 4.340 -0.000 0.000 0.194 104 R C 1.555 177.913 176.300 0.096 0.000 0.931 104 R CA 0.181 56.242 56.100 -0.066 0.000 1.032 104 R CB -0.272 29.920 30.300 -0.181 0.000 0.980 104 R HN 0.603 nan 8.270 nan 0.000 0.497 105 Y N 0.260 120.595 120.300 0.059 0.000 2.314 105 Y HA 0.093 4.643 4.550 -0.000 0.000 0.294 105 Y C 1.468 177.406 175.900 0.062 0.000 1.139 105 Y CA -0.189 57.946 58.100 0.059 0.000 1.162 105 Y CB 0.476 38.973 38.460 0.061 0.000 1.121 105 Y HN -0.238 nan 8.280 nan 0.000 0.529 106 V N -2.221 117.831 119.914 0.230 0.000 3.211 106 V HA 0.311 4.431 4.120 -0.000 0.000 0.319 106 V C -0.117 176.045 176.094 0.112 0.000 1.096 106 V CA -0.715 61.677 62.300 0.152 0.000 1.029 106 V CB 1.655 33.554 31.823 0.127 0.000 1.137 106 V HN 0.135 nan 8.190 nan 0.000 0.453 107 D N -0.047 120.409 120.400 0.093 0.000 2.417 107 D HA 0.350 4.989 4.640 -0.000 0.000 0.207 107 D C -0.002 176.343 176.300 0.074 0.000 1.075 107 D CA 0.666 54.714 54.000 0.079 0.000 0.851 107 D CB 1.208 42.052 40.800 0.073 0.000 0.976 107 D HN 0.394 nan 8.370 nan 0.000 0.505 108 L N 0.913 122.176 121.223 0.067 0.000 2.505 108 L HA 0.467 4.807 4.340 -0.000 0.000 0.259 108 L C -1.157 175.725 176.870 0.020 0.000 0.952 108 L CA -0.631 54.241 54.840 0.054 0.000 0.840 108 L CB 3.088 45.172 42.059 0.042 0.000 1.358 108 L HN -0.285 nan 8.230 nan 0.000 0.409 109 I N 1.462 122.041 120.570 0.014 0.000 2.439 109 I HA 0.487 4.656 4.170 -0.000 0.000 0.285 109 I C 0.244 176.246 176.117 -0.192 0.000 1.021 109 I CA -0.410 60.852 61.300 -0.064 0.000 1.091 109 I CB 2.033 40.053 38.000 0.032 0.000 1.242 109 I HN 0.651 nan 8.210 nan 0.000 0.439 110 G N 4.986 113.578 108.800 -0.346 0.000 2.356 110 G HA2 0.584 4.543 3.960 -0.000 0.000 0.322 110 G HA3 0.584 4.543 3.960 -0.000 0.000 0.322 110 G C -1.320 173.239 174.900 -0.569 0.000 1.125 110 G CA -0.472 44.345 45.100 -0.471 0.000 0.885 110 G HN 0.379 nan 8.290 nan 0.000 0.467 111 V N 2.429 122.039 119.914 -0.506 0.000 2.789 111 V HA 0.878 4.998 4.120 -0.000 0.000 0.311 111 V C -0.858 175.050 176.094 -0.310 0.000 1.073 111 V CA -1.250 60.745 62.300 -0.510 0.000 0.921 111 V CB 2.075 33.498 31.823 -0.666 0.000 1.009 111 V HN 0.887 nan 8.190 nan 0.000 0.426 112 R N 5.063 125.412 120.500 -0.251 0.000 2.451 112 R HA 0.855 5.195 4.340 -0.000 0.000 0.307 112 R C -1.058 175.283 176.300 0.068 0.000 0.965 112 R CA 0.359 56.404 56.100 -0.092 0.000 0.865 112 R CB 1.720 31.963 30.300 -0.096 0.000 1.174 112 R HN 1.138 nan 8.270 nan 0.000 0.455 113 A N 5.495 128.357 122.820 0.070 0.000 2.684 113 A HA 0.429 4.748 4.320 -0.000 0.000 0.289 113 A C -1.362 176.322 177.584 0.166 0.000 1.139 113 A CA -0.676 51.392 52.037 0.051 0.000 0.793 113 A CB 0.220 19.146 19.000 -0.124 0.000 1.334 113 A HN 0.511 nan 8.150 nan 0.000 0.408 114 F N 2.439 122.426 119.950 0.062 0.000 2.490 114 F HA 0.371 4.898 4.527 -0.000 0.000 0.336 114 F C -1.213 174.581 175.800 -0.010 0.000 1.178 114 F CA -1.927 56.108 58.000 0.057 0.000 1.301 114 F CB -0.284 38.823 39.000 0.178 0.000 1.175 114 F HN 0.378 nan 8.300 nan 0.000 0.593 115 P HA 0.072 nan 4.420 nan 0.000 0.272 115 P C -0.295 176.995 177.300 -0.016 0.000 1.254 115 P CA -0.163 62.890 63.100 -0.078 0.000 0.795 115 P CB 0.885 32.489 31.700 -0.159 0.000 1.022 116 K N -0.893 119.564 120.400 0.095 0.000 2.379 116 K HA 0.155 4.475 4.320 -0.000 0.000 0.194 116 K C 0.028 176.959 176.600 0.552 0.000 1.031 116 K CA 0.208 56.676 56.287 0.302 0.000 1.037 116 K CB -0.394 32.230 32.500 0.206 0.000 0.824 116 K HN 0.267 nan 8.250 nan 0.000 0.516 117 F N -1.311 118.936 119.950 0.495 0.000 2.953 117 F HA -0.275 4.252 4.527 -0.000 0.000 0.292 117 F C 0.935 177.056 175.800 0.536 0.000 0.747 117 F CA 0.177 58.521 58.000 0.574 0.000 1.222 117 F CB -2.192 36.976 39.000 0.281 0.000 1.457 117 F HN -0.163 nan 8.300 nan 0.000 0.383 118 V N -1.640 118.596 119.914 0.536 0.000 3.125 118 V HA 0.140 4.259 4.120 -0.000 0.000 0.249 118 V C 0.382 176.661 176.094 0.308 0.000 1.113 118 V CA 1.567 64.084 62.300 0.360 0.000 1.106 118 V CB 0.497 32.467 31.823 0.245 0.000 0.768 118 V HN 0.383 nan 8.190 nan 0.000 0.468 119 D N -1.835 118.777 120.400 0.353 0.000 2.419 119 D HA 0.045 4.684 4.640 -0.000 0.000 0.219 119 D C 0.128 176.533 176.300 0.175 0.000 1.349 119 D CA -0.564 53.578 54.000 0.236 0.000 0.964 119 D CB 0.256 41.119 40.800 0.106 0.000 1.463 119 D HN 0.161 nan 8.370 nan 0.000 0.573 120 W N 3.311 124.541 121.300 -0.116 0.000 2.350 120 W HA -0.214 4.446 4.660 -0.000 0.000 0.289 120 W C 1.507 177.862 176.519 -0.273 0.000 1.215 120 W CA 1.461 58.515 57.345 -0.485 0.000 1.236 120 W CB 0.109 29.121 29.460 -0.745 0.000 1.130 120 W HN 0.440 nan 8.180 nan 0.000 0.541 121 S N 0.585 116.179 115.700 -0.177 0.000 2.383 121 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 121 S C 1.787 176.207 174.600 -0.299 0.000 1.030 121 S CA 1.765 59.818 58.200 -0.244 0.000 1.002 121 S CB -0.209 62.926 63.200 -0.108 0.000 0.829 121 S HN 0.311 nan 8.310 nan 0.000 0.467 122 K N 0.050 120.317 120.400 -0.222 0.000 2.098 122 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 122 K C 1.753 178.176 176.600 -0.295 0.000 1.051 122 K CA 1.143 57.310 56.287 -0.200 0.000 0.957 122 K CB -0.125 32.320 32.500 -0.092 0.000 0.738 122 K HN 0.311 nan 8.250 nan 0.000 0.447 123 D N 0.988 121.178 120.400 -0.350 0.000 2.178 123 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 123 D C 1.813 177.677 176.300 -0.727 0.000 0.980 123 D CA 1.026 54.774 54.000 -0.419 0.000 0.842 123 D CB -0.023 40.628 40.800 -0.249 0.000 0.948 123 D HN 0.316 nan 8.370 nan 0.000 0.472 124 R N 1.028 120.818 120.500 -1.184 0.000 2.280 124 R HA -0.030 4.310 4.340 -0.000 0.000 0.207 124 R C 1.566 177.524 176.300 -0.571 0.000 1.043 124 R CA 0.754 56.152 56.100 -1.171 0.000 1.006 124 R CB -0.108 29.275 30.300 -1.529 0.000 0.885 124 R HN -0.087 nan 8.270 nan 0.000 0.467 125 E N 1.745 121.684 120.200 -0.435 0.000 2.347 125 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 125 E C -0.336 176.140 176.600 -0.208 0.000 1.008 125 E CA 0.700 56.938 56.400 -0.269 0.000 0.852 125 E CB -0.246 29.329 29.700 -0.207 0.000 0.783 125 E HN 0.345 nan 8.360 nan 0.000 0.505 126 D N -0.043 120.215 120.400 -0.237 0.000 2.746 126 D HA -0.232 4.408 4.640 -0.000 0.000 0.241 126 D C 0.674 176.888 176.300 -0.144 0.000 1.140 126 D CA 1.011 54.910 54.000 -0.169 0.000 0.707 126 D CB -1.156 39.582 40.800 -0.104 0.000 1.034 126 D HN 0.497 nan 8.370 nan 0.000 0.423 127 Q N -0.435 119.255 119.800 -0.183 0.000 1.993 127 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 127 Q C 1.986 177.868 176.000 -0.197 0.000 0.984 127 Q CA 2.054 57.760 55.803 -0.161 0.000 0.837 127 Q CB -0.045 28.586 28.738 -0.179 0.000 0.902 127 Q HN 0.391 nan 8.270 nan 0.000 0.423 128 V N 1.136 120.780 119.914 -0.451 0.000 2.252 128 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 128 V C 2.416 178.541 176.094 0.052 0.000 1.056 128 V CA 1.899 63.861 62.300 -0.564 0.000 1.022 128 V CB -0.768 30.604 31.823 -0.752 0.000 0.641 128 V HN 0.461 nan 8.190 nan 0.000 0.445 129 L N -0.181 121.046 121.223 0.007 0.000 2.046 129 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 129 L C 2.428 179.356 176.870 0.097 0.000 1.077 129 L CA 2.007 56.894 54.840 0.077 0.000 0.747 129 L CB -0.672 41.386 42.059 -0.001 0.000 0.896 129 L HN 0.215 nan 8.230 nan 0.000 0.432 130 K N -1.150 119.272 120.400 0.036 0.000 2.057 130 K HA -0.124 4.195 4.320 -0.000 0.000 0.207 130 K C 2.115 178.751 176.600 0.061 0.000 1.049 130 K CA 1.528 57.824 56.287 0.015 0.000 0.931 130 K CB -0.170 32.323 32.500 -0.012 0.000 0.714 130 K HN 0.334 nan 8.250 nan 0.000 0.440 131 S N 0.840 116.636 115.700 0.160 0.000 2.351 131 S HA -0.131 4.339 4.470 -0.000 0.000 0.220 131 S C 1.743 176.506 174.600 0.271 0.000 1.035 131 S CA 1.372 59.740 58.200 0.279 0.000 1.031 131 S CB -0.433 63.057 63.200 0.483 0.000 0.928 131 S HN 0.189 nan 8.310 nan 0.000 0.433 132 F N 1.918 122.009 119.950 0.235 0.000 2.120 132 F HA -0.229 4.298 4.527 -0.000 0.000 0.300 132 F C 2.604 178.441 175.800 0.062 0.000 1.095 132 F CA 1.136 59.244 58.000 0.179 0.000 1.249 132 F CB -0.654 38.431 39.000 0.140 0.000 0.995 132 F HN 0.201 nan 8.300 nan 0.000 0.480 133 A N -0.610 122.283 122.820 0.121 0.000 1.972 133 A HA -0.235 4.084 4.320 -0.000 0.000 0.219 133 A C 2.200 179.719 177.584 -0.109 0.000 1.169 133 A CA 1.913 53.831 52.037 -0.198 0.000 0.635 133 A CB -0.665 18.109 19.000 -0.377 0.000 0.810 133 A HN 0.411 nan 8.150 nan 0.000 0.446 134 K N -1.784 118.550 120.400 -0.110 0.000 2.044 134 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 134 K C 1.564 177.985 176.600 -0.298 0.000 1.049 134 K CA 1.356 57.486 56.287 -0.263 0.000 0.945 134 K CB -0.255 31.958 32.500 -0.478 0.000 0.724 134 K HN 0.474 nan 8.250 nan 0.000 0.440 135 Y N 0.610 120.931 120.300 0.036 0.000 2.517 135 Y HA 0.137 4.687 4.550 -0.000 0.000 0.281 135 Y C 1.116 177.044 175.900 0.046 0.000 1.125 135 Y CA 0.141 58.253 58.100 0.020 0.000 1.283 135 Y CB 0.257 38.701 38.460 -0.027 0.000 1.042 135 Y HN -0.056 nan 8.280 nan 0.000 0.547 136 S N 2.418 118.244 115.700 0.211 0.000 2.513 136 S HA 0.156 4.626 4.470 -0.000 0.000 0.276 136 S C -1.416 173.293 174.600 0.183 0.000 1.254 136 S CA -1.458 56.868 58.200 0.210 0.000 1.053 136 S CB 0.923 64.294 63.200 0.285 0.000 0.958 136 S HN 0.075 nan 8.310 nan 0.000 0.491 137 P HA 0.090 nan 4.420 nan 0.000 0.245 137 P C 0.243 177.601 177.300 0.095 0.000 1.206 137 P CA 0.257 63.417 63.100 0.100 0.000 0.781 137 P CB -0.148 31.593 31.700 0.069 0.000 0.994 138 V N -4.178 115.811 119.914 0.126 0.000 2.769 138 V HA 0.643 4.763 4.120 -0.000 0.000 0.312 138 V C -3.014 173.168 176.094 0.145 0.000 1.058 138 V CA -3.461 58.902 62.300 0.105 0.000 0.952 138 V CB 1.019 32.902 31.823 0.101 0.000 1.019 138 V HN -0.300 nan 8.190 nan 0.000 0.445 139 P HA 0.167 nan 4.420 nan 0.000 0.262 139 P C -0.551 176.924 177.300 0.293 0.000 1.182 139 P CA 0.306 63.453 63.100 0.078 0.000 0.761 139 P CB 0.566 32.289 31.700 0.038 0.000 0.795 140 V N 5.660 125.961 119.914 0.646 0.000 2.532 140 V HA 0.392 4.512 4.120 -0.000 0.000 0.295 140 V C 0.441 176.694 176.094 0.265 0.000 1.041 140 V CA -0.405 62.092 62.300 0.329 0.000 0.926 140 V CB 1.373 33.310 31.823 0.189 0.000 0.992 140 V HN 0.373 nan 8.190 nan 0.000 0.457 141 I N 3.732 124.368 120.570 0.111 0.000 2.436 141 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 141 I C -0.106 176.044 176.117 0.054 0.000 1.010 141 I CA -0.600 60.796 61.300 0.159 0.000 1.098 141 I CB 1.778 39.854 38.000 0.128 0.000 1.266 141 I HN 0.533 nan 8.210 nan 0.000 0.434 142 N N 7.346 126.119 118.700 0.121 0.000 2.416 142 N HA 0.181 4.921 4.740 -0.000 0.000 0.265 142 N C 0.071 175.648 175.510 0.112 0.000 1.195 142 N CA 0.337 53.418 53.050 0.052 0.000 0.943 142 N CB 0.920 39.422 38.487 0.025 0.000 1.115 142 N HN 0.637 nan 8.380 nan 0.000 0.481 143 M N 1.963 121.568 119.600 0.010 0.000 2.419 143 M HA 0.175 4.655 4.480 -0.000 0.000 0.252 143 M C -0.394 175.878 176.300 -0.046 0.000 1.143 143 M CA 0.071 55.419 55.300 0.079 0.000 0.985 143 M CB -0.114 32.444 32.600 -0.071 0.000 1.489 143 M HN 0.601 nan 8.290 nan 0.000 0.484 144 E N 0.337 120.476 120.200 -0.101 0.000 7.478 144 E HA -0.117 4.232 4.350 -0.000 0.000 0.276 144 E C -0.738 175.899 176.600 0.061 0.000 0.815 144 E CA 0.351 56.644 56.400 -0.178 0.000 1.620 144 E CB -0.157 29.240 29.700 -0.505 0.000 0.902 144 E HN 0.442 nan 8.360 nan 0.000 0.262 145 T N 0.989 115.575 114.554 0.053 0.000 3.095 145 T HA 0.359 4.709 4.350 -0.000 0.000 0.131 145 T C 1.562 176.292 174.700 0.050 0.000 0.848 145 T CA 0.240 62.394 62.100 0.090 0.000 0.773 145 T CB -0.355 68.522 68.868 0.015 0.000 1.791 145 T HN 0.620 nan 8.240 nan 0.000 0.311 146 I N 1.341 121.921 120.570 0.015 0.000 3.956 146 I HA 0.449 4.618 4.170 -0.000 0.000 0.333 146 I C 0.158 176.235 176.117 -0.066 0.000 1.302 146 I CA -0.319 60.993 61.300 0.020 0.000 1.122 146 I CB -0.083 37.946 38.000 0.047 0.000 1.013 146 I HN 0.624 nan 8.210 nan 0.000 0.405 147 T N -2.536 111.996 114.554 -0.037 0.000 2.868 147 T HA 0.367 4.717 4.350 -0.000 0.000 0.306 147 T C -0.963 173.775 174.700 0.064 0.000 1.224 147 T CA -0.528 61.548 62.100 -0.040 0.000 1.012 147 T CB 2.085 70.972 68.868 0.032 0.000 1.221 147 T HN 0.178 nan 8.240 nan 0.000 0.499 148 H N 2.337 121.403 119.070 -0.007 0.000 2.336 148 H HA 0.383 4.938 4.556 -0.000 0.000 0.230 148 H C -2.089 173.275 175.328 0.061 0.000 1.426 148 H CA -2.415 53.662 56.048 0.048 0.000 1.359 148 H CB 1.087 30.876 29.762 0.044 0.000 1.555 148 H HN 0.391 nan 8.280 nan 0.000 0.512 149 P HA -0.202 nan 4.420 nan 0.000 0.216 149 P C 1.479 178.952 177.300 0.288 0.000 1.153 149 P CA 1.095 64.255 63.100 0.100 0.000 0.858 149 P CB 0.269 31.802 31.700 -0.277 0.000 0.789 150 C N -0.719 118.847 119.300 0.443 0.000 2.413 150 C HA -0.125 4.335 4.460 -0.000 0.000 0.276 150 C C 3.047 178.089 174.990 0.087 0.000 1.248 150 C CA 1.372 60.588 59.018 0.330 0.000 1.742 150 C CB -1.886 26.067 27.740 0.356 0.000 2.017 150 C HN 0.252 nan 8.230 nan 0.000 0.481 151 Q N 1.210 120.944 119.800 -0.110 0.000 2.096 151 Q HA -0.171 4.168 4.340 -0.000 0.000 0.204 151 Q C 1.937 177.890 176.000 -0.079 0.000 0.982 151 Q CA 1.835 57.453 55.803 -0.309 0.000 0.850 151 Q CB -0.348 27.907 28.738 -0.806 0.000 0.901 151 Q HN 0.665 nan 8.270 nan 0.000 0.422 152 E N -0.219 119.977 120.200 -0.008 0.000 2.049 152 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 152 E C 2.012 178.647 176.600 0.058 0.000 1.007 152 E CA 1.572 57.993 56.400 0.035 0.000 0.809 152 E CB -0.320 29.411 29.700 0.051 0.000 0.749 152 E HN 0.392 nan 8.360 nan 0.000 0.450 153 L N 0.388 121.649 121.223 0.062 0.000 2.141 153 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 153 L C 2.576 179.456 176.870 0.016 0.000 1.094 153 L CA 0.789 55.650 54.840 0.036 0.000 0.763 153 L CB -0.479 41.596 42.059 0.026 0.000 0.908 153 L HN 0.143 nan 8.230 nan 0.000 0.437 154 A N -0.698 122.130 122.820 0.014 0.000 1.969 154 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 154 A C 2.083 179.685 177.584 0.030 0.000 1.169 154 A CA 1.614 53.657 52.037 0.009 0.000 0.635 154 A CB -0.626 18.365 19.000 -0.014 0.000 0.810 154 A HN 0.474 nan 8.150 nan 0.000 0.445 155 H N -0.122 118.900 119.070 -0.081 0.000 2.343 155 H HA 0.188 4.744 4.556 -0.000 0.000 0.303 155 H C 2.183 177.460 175.328 -0.085 0.000 1.068 155 H CA 1.689 57.660 56.048 -0.127 0.000 1.359 155 H CB -0.311 29.303 29.762 -0.247 0.000 1.402 155 H HN 0.336 nan 8.280 nan 0.000 0.515 156 A N 0.546 123.304 122.820 -0.104 0.000 1.940 156 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 156 A C 2.358 179.892 177.584 -0.084 0.000 1.176 156 A CA 1.657 53.620 52.037 -0.124 0.000 0.631 156 A CB -0.878 18.095 19.000 -0.046 0.000 0.814 156 A HN 0.474 nan 8.150 nan 0.000 0.446 157 L N -0.512 120.683 121.223 -0.047 0.000 2.109 157 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 157 L C 2.621 179.475 176.870 -0.028 0.000 1.086 157 L CA 2.007 56.835 54.840 -0.020 0.000 0.760 157 L CB -0.768 41.294 42.059 0.004 0.000 0.910 157 L HN 0.313 nan 8.230 nan 0.000 0.437 158 A N -0.569 122.219 122.820 -0.055 0.000 1.930 158 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 158 A C 2.249 179.786 177.584 -0.079 0.000 1.175 158 A CA 1.798 53.800 52.037 -0.059 0.000 0.627 158 A CB -0.767 18.194 19.000 -0.066 0.000 0.815 158 A HN 0.484 nan 8.150 nan 0.000 0.443 159 L N -0.923 120.224 121.223 -0.127 0.000 2.027 159 L HA -0.242 4.097 4.340 -0.000 0.000 0.206 159 L C 2.927 179.880 176.870 0.139 0.000 1.074 159 L CA 1.599 56.426 54.840 -0.023 0.000 0.745 159 L CB -0.701 41.336 42.059 -0.037 0.000 0.898 159 L HN 0.500 nan 8.230 nan 0.000 0.433 160 Q N -0.114 119.741 119.800 0.092 0.000 2.084 160 Q HA -0.232 4.107 4.340 -0.000 0.000 0.202 160 Q C 2.086 178.131 176.000 0.076 0.000 0.978 160 Q CA 1.553 57.424 55.803 0.114 0.000 0.844 160 Q CB -0.118 28.650 28.738 0.050 0.000 0.898 160 Q HN 0.538 nan 8.270 nan 0.000 0.426 161 E N -0.088 120.128 120.200 0.028 0.000 2.058 161 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 161 E C 1.934 178.530 176.600 -0.006 0.000 0.997 161 E CA 1.279 57.684 56.400 0.009 0.000 0.801 161 E CB -0.182 29.519 29.700 0.001 0.000 0.746 161 E HN 0.391 nan 8.360 nan 0.000 0.450 162 H N 0.164 119.132 119.070 -0.169 0.000 2.290 162 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 162 H C 1.418 176.540 175.328 -0.344 0.000 1.087 162 H CA 1.735 57.588 56.048 -0.325 0.000 1.291 162 H CB -0.368 29.057 29.762 -0.561 0.000 1.369 162 H HN 0.098 nan 8.280 nan 0.000 0.492 163 F N -0.172 119.707 119.950 -0.117 0.000 2.802 163 F HA 0.159 4.685 4.527 -0.000 0.000 0.300 163 F C 1.956 177.692 175.800 -0.107 0.000 1.168 163 F CA 0.410 58.307 58.000 -0.171 0.000 1.433 163 F CB 0.036 38.996 39.000 -0.067 0.000 1.115 163 F HN 0.441 nan 8.300 nan 0.000 0.582 164 G N 1.334 110.152 108.800 0.031 0.000 2.258 164 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.274 164 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.274 164 G C 0.222 175.147 174.900 0.041 0.000 1.021 164 G CA 0.789 45.901 45.100 0.020 0.000 0.798 164 G HN 0.515 nan 8.290 nan 0.000 0.507 165 T N -2.157 112.440 114.554 0.071 0.000 2.885 165 T HA 0.658 5.008 4.350 -0.000 0.000 0.322 165 T C -2.150 172.580 174.700 0.049 0.000 1.387 165 T CA -0.358 61.771 62.100 0.049 0.000 1.041 165 T CB 1.986 70.878 68.868 0.040 0.000 1.287 165 T HN -0.130 nan 8.240 nan 0.000 0.491 166 P HA 0.200 nan 4.420 nan 0.000 0.226 166 P C -0.064 177.241 177.300 0.008 0.000 1.161 166 P CA 0.233 63.343 63.100 0.017 0.000 0.804 166 P CB 0.141 31.846 31.700 0.007 0.000 0.829 167 D N 0.567 120.966 120.400 -0.001 0.000 2.352 167 D HA 0.084 4.724 4.640 -0.000 0.000 0.245 167 D C 0.646 176.921 176.300 -0.042 0.000 1.224 167 D CA 0.080 54.069 54.000 -0.019 0.000 0.879 167 D CB 0.327 41.114 40.800 -0.021 0.000 1.057 167 D HN 0.038 nan 8.370 nan 0.000 0.491 168 L N 3.542 124.733 121.223 -0.054 0.000 2.667 168 L HA 0.209 4.549 4.340 -0.000 0.000 0.232 168 L C 1.201 177.996 176.870 -0.124 0.000 1.138 168 L CA -0.281 54.493 54.840 -0.109 0.000 0.921 168 L CB 0.078 42.094 42.059 -0.072 0.000 1.180 168 L HN 0.066 nan 8.230 nan 0.000 0.487 169 R N 0.363 120.813 120.500 -0.084 0.000 2.698 169 R HA 0.210 4.550 4.340 -0.000 0.000 0.266 169 R C 1.276 177.527 176.300 -0.082 0.000 1.026 169 R CA 0.878 56.938 56.100 -0.067 0.000 1.102 169 R CB 0.139 30.413 30.300 -0.044 0.000 0.978 169 R HN 0.282 nan 8.270 nan 0.000 0.436 170 G N 1.183 109.947 108.800 -0.061 0.000 2.199 170 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.254 170 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.254 170 G C -0.170 174.684 174.900 -0.077 0.000 0.982 170 G CA 0.095 45.161 45.100 -0.058 0.000 0.632 170 G HN 0.407 nan 8.290 nan 0.000 0.529 171 K N 1.129 121.461 120.400 -0.114 0.000 2.205 171 K HA 0.532 4.852 4.320 -0.000 0.000 0.279 171 K C 0.272 176.871 176.600 -0.003 0.000 1.027 171 K CA -0.378 55.829 56.287 -0.133 0.000 0.932 171 K CB 0.671 32.997 32.500 -0.290 0.000 1.032 171 K HN 0.017 nan 8.250 nan 0.000 0.466 172 K N 3.388 123.808 120.400 0.033 0.000 2.273 172 K HA 0.086 4.406 4.320 -0.000 0.000 0.287 172 K C -0.746 175.939 176.600 0.142 0.000 1.089 172 K CA -0.261 56.076 56.287 0.083 0.000 0.909 172 K CB 0.053 32.592 32.500 0.065 0.000 1.123 172 K HN 0.510 nan 8.250 nan 0.000 0.473 173 Y N 1.885 122.208 120.300 0.037 0.000 2.328 173 Y HA 0.266 4.816 4.550 -0.000 0.000 0.337 173 Y C -0.467 175.468 175.900 0.059 0.000 1.008 173 Y CA -0.733 57.405 58.100 0.063 0.000 1.129 173 Y CB 1.174 39.673 38.460 0.064 0.000 1.185 173 Y HN 0.214 nan 8.280 nan 0.000 0.476 174 V N 8.533 128.270 119.914 -0.295 0.000 2.305 174 V HA 0.180 4.300 4.120 -0.000 0.000 0.275 174 V C -0.884 175.067 176.094 -0.239 0.000 1.020 174 V CA -0.820 61.367 62.300 -0.188 0.000 0.811 174 V CB 1.000 32.680 31.823 -0.237 0.000 1.031 174 V HN 0.621 nan 8.190 nan 0.000 0.439 175 L N 5.298 126.520 121.223 -0.000 0.000 2.315 175 L HA 0.595 4.934 4.340 -0.000 0.000 0.283 175 L C 0.256 177.242 176.870 0.193 0.000 1.089 175 L CA 1.062 55.993 54.840 0.152 0.000 0.833 175 L CB 1.174 43.440 42.059 0.345 0.000 1.170 175 L HN 0.647 nan 8.230 nan 0.000 0.442 176 T N 4.931 119.598 114.554 0.188 0.000 2.829 176 T HA 0.336 4.686 4.350 -0.000 0.000 0.280 176 T C -0.813 174.074 174.700 0.311 0.000 0.999 176 T CA -0.507 61.751 62.100 0.263 0.000 0.983 176 T CB 0.288 69.282 68.868 0.210 0.000 0.968 176 T HN 0.630 nan 8.240 nan 0.000 0.446 177 W N 3.912 125.230 121.300 0.031 0.000 2.126 177 W HA 0.528 5.188 4.660 -0.000 0.000 0.346 177 W C 0.055 176.456 176.519 -0.196 0.000 1.279 177 W CA 0.189 57.282 57.345 -0.420 0.000 1.259 177 W CB 0.708 29.555 29.460 -1.022 0.000 1.133 177 W HN 0.688 nan 8.180 nan 0.000 0.592 178 T N 3.950 117.834 114.554 -1.117 0.000 2.868 178 T HA 0.258 4.608 4.350 -0.000 0.000 0.306 178 T C -1.407 172.301 174.700 -1.654 0.000 1.224 178 T CA -0.659 60.937 62.100 -0.841 0.000 1.012 178 T CB 0.392 69.077 68.868 -0.305 0.000 1.221 178 T HN 0.357 nan 8.240 nan 0.000 0.499 179 Y N 3.188 122.884 120.300 -1.006 0.000 2.379 179 Y HA 0.511 5.061 4.550 -0.000 0.000 0.337 179 Y C 0.038 175.692 175.900 -0.410 0.000 1.238 179 Y CA 0.253 57.922 58.100 -0.719 0.000 1.405 179 Y CB 0.453 38.786 38.460 -0.212 0.000 1.310 179 Y HN 0.736 nan 8.280 nan 0.000 0.569 180 H N 6.678 124.839 119.070 -1.516 0.000 3.137 180 H HA 0.190 4.746 4.556 -0.000 0.000 0.336 180 H C -2.389 172.291 175.328 -1.080 0.000 1.055 180 H CA -1.681 53.730 56.048 -1.061 0.000 1.349 180 H CB 2.446 31.851 29.762 -0.594 0.000 1.939 180 H HN 0.445 nan 8.280 nan 0.000 0.487 181 P HA -0.158 nan 4.420 nan 0.000 0.217 181 P C -0.290 176.991 177.300 -0.033 0.000 1.148 181 P CA 1.309 64.288 63.100 -0.201 0.000 0.834 181 P CB 0.827 32.438 31.700 -0.149 0.000 0.783 182 K N -0.406 120.075 120.400 0.135 0.000 2.340 182 K HA 0.438 4.757 4.320 -0.000 0.000 0.244 182 K C -2.660 173.664 176.600 -0.461 0.000 0.973 182 K CA -2.688 53.478 56.287 -0.202 0.000 0.828 182 K CB 1.865 34.222 32.500 -0.239 0.000 1.226 182 K HN -0.105 nan 8.250 nan 0.000 0.437 183 P HA 0.146 nan 4.420 nan 0.000 0.271 183 P C -0.864 176.008 177.300 -0.713 0.000 1.216 183 P CA 0.042 62.705 63.100 -0.728 0.000 0.771 183 P CB 0.701 31.517 31.700 -1.474 0.000 0.864 184 L N 1.759 122.772 121.223 -0.350 0.000 2.256 184 L HA 0.476 4.816 4.340 -0.000 0.000 0.261 184 L C 0.822 177.843 176.870 0.251 0.000 1.022 184 L CA -1.294 53.451 54.840 -0.158 0.000 0.828 184 L CB 1.036 42.935 42.059 -0.265 0.000 1.374 184 L HN 0.299 nan 8.230 nan 0.000 0.436 185 N N 0.380 119.237 118.700 0.261 0.000 2.454 185 N HA -0.025 4.715 4.740 -0.000 0.000 0.254 185 N C 0.745 176.309 175.510 0.090 0.000 1.228 185 N CA 0.427 53.577 53.050 0.166 0.000 0.900 185 N CB 1.175 39.595 38.487 -0.112 0.000 1.089 185 N HN 0.730 nan 8.380 nan 0.000 0.449 186 T N 0.305 114.864 114.554 0.009 0.000 3.100 186 T HA 0.177 4.527 4.350 -0.000 0.000 0.253 186 T C 1.723 176.270 174.700 -0.255 0.000 1.118 186 T CA 0.417 62.395 62.100 -0.204 0.000 1.058 186 T CB -0.159 68.441 68.868 -0.446 0.000 0.953 186 T HN 0.463 nan 8.240 nan 0.000 0.515 187 A N 1.980 124.706 122.820 -0.157 0.000 1.893 187 A HA -0.171 4.149 4.320 -0.000 0.000 0.222 187 A C 2.502 180.007 177.584 -0.132 0.000 1.309 187 A CA 2.514 54.461 52.037 -0.150 0.000 0.681 187 A CB -1.498 17.444 19.000 -0.097 0.000 0.842 187 A HN 0.443 nan 8.150 nan 0.000 0.468 188 V N -0.548 119.325 119.914 -0.069 0.000 2.407 188 V HA -0.217 3.902 4.120 -0.000 0.000 0.248 188 V C 3.000 179.049 176.094 -0.074 0.000 1.055 188 V CA 2.077 64.358 62.300 -0.031 0.000 1.049 188 V CB -1.244 30.539 31.823 -0.066 0.000 0.662 188 V HN 0.719 nan 8.190 nan 0.000 0.455 189 A N 0.571 123.286 122.820 -0.176 0.000 1.898 189 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 189 A C 2.058 179.476 177.584 -0.277 0.000 1.181 189 A CA 1.784 53.669 52.037 -0.254 0.000 0.620 189 A CB -0.595 18.000 19.000 -0.675 0.000 0.819 189 A HN 0.606 nan 8.150 nan 0.000 0.442 190 N N 0.367 118.813 118.700 -0.423 0.000 2.223 190 N HA -0.088 4.652 4.740 -0.000 0.000 0.185 190 N C 1.780 177.121 175.510 -0.282 0.000 1.016 190 N CA 1.545 54.250 53.050 -0.575 0.000 0.863 190 N CB -0.381 37.301 38.487 -1.341 0.000 0.983 190 N HN 0.410 nan 8.380 nan 0.000 0.429 191 S N 0.482 116.083 115.700 -0.165 0.000 2.414 191 S HA 0.136 4.606 4.470 -0.000 0.000 0.227 191 S C 2.059 176.666 174.600 0.011 0.000 1.022 191 S CA 0.588 58.776 58.200 -0.019 0.000 0.958 191 S CB 0.031 63.245 63.200 0.022 0.000 0.797 191 S HN 0.460 nan 8.310 nan 0.000 0.493 192 A N 1.349 124.182 122.820 0.023 0.000 1.873 192 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 192 A C 2.072 179.679 177.584 0.038 0.000 1.186 192 A CA 1.168 53.243 52.037 0.063 0.000 0.616 192 A CB -0.742 18.426 19.000 0.281 0.000 0.823 192 A HN 0.416 nan 8.150 nan 0.000 0.442 193 L N -0.163 121.094 121.223 0.058 0.000 2.017 193 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 193 L C 2.598 179.510 176.870 0.070 0.000 1.073 193 L CA 2.733 57.614 54.840 0.068 0.000 0.745 193 L CB -0.851 41.248 42.059 0.068 0.000 0.894 193 L HN 0.406 nan 8.230 nan 0.000 0.432 194 T N -0.493 114.135 114.554 0.123 0.000 2.720 194 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 194 T C 1.812 176.559 174.700 0.078 0.000 1.037 194 T CA 1.924 64.141 62.100 0.195 0.000 1.144 194 T CB -0.312 68.759 68.868 0.337 0.000 0.864 194 T HN 0.250 nan 8.240 nan 0.000 0.444 195 I N 1.032 121.614 120.570 0.020 0.000 2.584 195 I HA 0.196 4.366 4.170 -0.000 0.000 0.255 195 I C 2.432 178.476 176.117 -0.121 0.000 1.145 195 I CA 0.354 61.636 61.300 -0.029 0.000 1.462 195 I CB -0.591 37.402 38.000 -0.011 0.000 1.102 195 I HN 0.157 nan 8.210 nan 0.000 0.433 196 A N -0.445 122.233 122.820 -0.237 0.000 1.930 196 A HA -0.198 4.121 4.320 -0.000 0.000 0.217 196 A C 2.351 179.789 177.584 -0.243 0.000 1.175 196 A CA 2.299 54.044 52.037 -0.486 0.000 0.627 196 A CB -1.362 17.062 19.000 -0.960 0.000 0.815 196 A HN 0.522 nan 8.150 nan 0.000 0.443 197 T N -3.037 111.453 114.554 -0.106 0.000 3.014 197 T HA -0.023 4.326 4.350 -0.000 0.000 0.263 197 T C 1.880 176.565 174.700 -0.025 0.000 1.078 197 T CA 1.151 63.231 62.100 -0.033 0.000 1.135 197 T CB -0.169 68.716 68.868 0.027 0.000 0.895 197 T HN 0.299 nan 8.240 nan 0.000 0.480 198 R N 0.532 121.017 120.500 -0.025 0.000 2.189 198 R HA 0.238 4.578 4.340 -0.000 0.000 0.223 198 R C 1.964 178.247 176.300 -0.029 0.000 1.092 198 R CA 0.879 56.968 56.100 -0.017 0.000 0.989 198 R CB -0.685 29.610 30.300 -0.009 0.000 0.876 198 R HN 0.288 nan 8.270 nan 0.000 0.457 199 M N -0.882 118.684 119.600 -0.056 0.000 2.556 199 M HA 0.281 4.761 4.480 -0.000 0.000 0.245 199 M C 0.648 176.917 176.300 -0.051 0.000 1.128 199 M CA 0.916 56.182 55.300 -0.057 0.000 1.069 199 M CB -0.256 32.293 32.600 -0.085 0.000 1.469 199 M HN 0.373 nan 8.290 nan 0.000 0.494 200 G N 1.631 110.403 108.800 -0.046 0.000 2.204 200 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 200 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 200 G C 0.074 174.952 174.900 -0.037 0.000 1.062 200 G CA 0.109 45.189 45.100 -0.033 0.000 0.798 200 G HN 0.397 nan 8.290 nan 0.000 0.496 201 M N -0.513 119.059 119.600 -0.047 0.000 2.527 201 M HA 0.400 4.880 4.480 -0.000 0.000 0.283 201 M C -0.195 176.115 176.300 0.018 0.000 1.188 201 M CA -0.670 54.616 55.300 -0.024 0.000 0.941 201 M CB 0.639 33.222 32.600 -0.029 0.000 1.498 201 M HN -0.076 nan 8.290 nan 0.000 0.510 202 D N 1.832 122.265 120.400 0.055 0.000 2.639 202 D HA 0.244 4.884 4.640 -0.000 0.000 0.233 202 D C -0.723 175.652 176.300 0.124 0.000 1.161 202 D CA -0.020 54.023 54.000 0.072 0.000 1.003 202 D CB 0.004 40.838 40.800 0.058 0.000 1.034 202 D HN 0.138 nan 8.370 nan 0.000 0.514 203 V N 1.505 121.498 119.914 0.131 0.000 2.585 203 V HA 0.099 4.219 4.120 -0.000 0.000 0.296 203 V C 0.963 177.149 176.094 0.155 0.000 1.035 203 V CA 0.303 62.721 62.300 0.197 0.000 1.084 203 V CB 0.908 32.825 31.823 0.156 0.000 0.953 203 V HN 0.276 nan 8.190 nan 0.000 0.483 204 T N 6.344 120.997 114.554 0.166 0.000 2.864 204 T HA 0.348 4.698 4.350 -0.000 0.000 0.299 204 T C -0.445 174.333 174.700 0.130 0.000 1.011 204 T CA -0.317 61.852 62.100 0.114 0.000 0.975 204 T CB 1.077 69.994 68.868 0.081 0.000 0.962 204 T HN 0.459 nan 8.240 nan 0.000 0.448 205 L N 5.751 127.049 121.223 0.126 0.000 2.375 205 L HA 0.436 4.776 4.340 -0.000 0.000 0.276 205 L C -0.339 176.614 176.870 0.139 0.000 1.162 205 L CA -0.249 54.687 54.840 0.160 0.000 0.991 205 L CB -0.473 41.675 42.059 0.148 0.000 1.315 205 L HN 0.604 nan 8.230 nan 0.000 0.431 206 L N 5.535 126.861 121.223 0.172 0.000 2.319 206 L HA 0.430 4.770 4.340 -0.000 0.000 0.280 206 L C -0.442 176.577 176.870 0.249 0.000 1.099 206 L CA -0.261 54.694 54.840 0.192 0.000 0.828 206 L CB 0.436 42.637 42.059 0.237 0.000 1.150 206 L HN 0.920 nan 8.230 nan 0.000 0.442 207 C N 2.854 122.226 119.300 0.120 0.000 3.311 207 C HA 0.536 4.996 4.460 -0.000 0.000 0.325 207 C C -1.805 172.967 174.990 -0.363 0.000 1.352 207 C CA -1.340 57.586 59.018 -0.154 0.000 1.308 207 C CB 1.398 29.152 27.740 0.024 0.000 1.619 207 C HN 0.549 nan 8.230 nan 0.000 0.469 208 P HA -0.023 nan 4.420 nan 0.000 0.205 208 P C 0.584 177.679 177.300 -0.342 0.000 1.193 208 P CA 2.703 65.093 63.100 -1.183 0.000 0.929 208 P CB -0.301 29.892 31.700 -2.512 0.000 0.772 209 T N -6.341 108.044 114.554 -0.282 0.000 2.932 209 T HA 0.441 4.791 4.350 -0.000 0.000 0.289 209 T C -2.300 172.435 174.700 0.059 0.000 1.039 209 T CA -2.331 59.666 62.100 -0.172 0.000 1.024 209 T CB 1.598 70.419 68.868 -0.078 0.000 1.090 209 T HN -0.221 nan 8.240 nan 0.000 0.496 210 P HA -0.115 nan 4.420 nan 0.000 0.219 210 P C 0.845 178.210 177.300 0.110 0.000 1.145 210 P CA 1.022 64.209 63.100 0.145 0.000 0.813 210 P CB 0.005 31.736 31.700 0.051 0.000 0.771 211 D N -2.448 117.978 120.400 0.043 0.000 2.218 211 D HA -0.133 4.506 4.640 -0.000 0.000 0.204 211 D C 1.157 177.359 176.300 -0.163 0.000 0.976 211 D CA 1.077 55.054 54.000 -0.038 0.000 0.853 211 D CB -0.472 40.308 40.800 -0.034 0.000 0.939 211 D HN 0.313 nan 8.370 nan 0.000 0.481 212 Y N 0.132 120.445 120.300 0.021 0.000 2.490 212 Y HA 0.218 4.768 4.550 -0.000 0.000 0.281 212 Y C 0.898 177.002 175.900 0.341 0.000 1.174 212 Y CA -0.310 57.849 58.100 0.098 0.000 1.295 212 Y CB 0.029 38.277 38.460 -0.353 0.000 1.062 212 Y HN -0.137 nan 8.280 nan 0.000 0.522 213 I N 1.469 122.210 120.570 0.285 0.000 2.648 213 I HA -0.064 4.106 4.170 -0.000 0.000 0.284 213 I C 0.220 176.411 176.117 0.124 0.000 1.153 213 I CA -0.054 61.378 61.300 0.220 0.000 1.426 213 I CB 0.519 38.609 38.000 0.150 0.000 1.381 213 I HN -0.015 nan 8.210 nan 0.000 0.571 214 L N 4.502 125.746 121.223 0.034 0.000 2.482 214 L HA 0.022 4.361 4.340 -0.000 0.000 0.273 214 L C 0.930 177.797 176.870 -0.004 0.000 1.228 214 L CA -0.048 54.742 54.840 -0.084 0.000 0.827 214 L CB -0.054 41.919 42.059 -0.143 0.000 1.099 214 L HN 0.624 nan 8.230 nan 0.000 0.494 215 D N 1.222 121.640 120.400 0.030 0.000 2.478 215 D HA -0.102 4.538 4.640 -0.000 0.000 0.234 215 D C 0.946 177.232 176.300 -0.024 0.000 1.154 215 D CA 0.291 54.334 54.000 0.071 0.000 0.874 215 D CB 0.853 41.811 40.800 0.263 0.000 1.198 215 D HN 0.551 nan 8.370 nan 0.000 0.455 216 E N 2.482 122.643 120.200 -0.065 0.000 2.160 216 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 216 E C 1.992 178.448 176.600 -0.240 0.000 0.991 216 E CA 0.668 57.005 56.400 -0.105 0.000 0.810 216 E CB 0.073 29.728 29.700 -0.076 0.000 0.742 216 E HN 0.480 nan 8.360 nan 0.000 0.466 217 R N 0.553 120.785 120.500 -0.447 0.000 2.096 217 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 217 R C 1.876 177.545 176.300 -1.052 0.000 1.139 217 R CA 1.839 57.448 56.100 -0.819 0.000 0.952 217 R CB -0.283 29.278 30.300 -1.231 0.000 0.854 217 R HN 0.278 nan 8.270 nan 0.000 0.436 218 Y N -0.701 119.307 120.300 -0.487 0.000 2.457 218 Y HA -0.035 4.515 4.550 -0.000 0.000 0.292 218 Y C 2.301 178.136 175.900 -0.107 0.000 1.125 218 Y CA 0.158 58.038 58.100 -0.367 0.000 1.254 218 Y CB 0.057 38.337 38.460 -0.300 0.000 1.012 218 Y HN 0.038 nan 8.280 nan 0.000 0.555 219 M N -0.277 119.314 119.600 -0.015 0.000 2.254 219 M HA -0.127 4.353 4.480 -0.000 0.000 0.265 219 M C 0.960 177.289 176.300 0.048 0.000 1.066 219 M CA 1.219 56.541 55.300 0.035 0.000 1.123 219 M CB -0.659 31.953 32.600 0.020 0.000 1.388 219 M HN 0.234 nan 8.290 nan 0.000 0.425 220 D N -0.999 119.409 120.400 0.013 0.000 2.162 220 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 220 D C 1.911 178.332 176.300 0.203 0.000 0.964 220 D CA 0.700 54.744 54.000 0.074 0.000 0.847 220 D CB -0.196 40.627 40.800 0.040 0.000 0.988 220 D HN 0.284 nan 8.370 nan 0.000 0.480 221 W N 2.135 123.426 121.300 -0.014 0.000 2.335 221 W HA -0.068 4.592 4.660 -0.000 0.000 0.311 221 W C 2.589 179.124 176.519 0.027 0.000 1.213 221 W CA 0.974 58.325 57.345 0.009 0.000 1.274 221 W CB -1.249 28.237 29.460 0.043 0.000 1.148 221 W HN -0.037 nan 8.180 nan 0.000 0.498 222 A N 0.311 123.305 122.820 0.290 0.000 1.892 222 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 222 A C 2.212 179.867 177.584 0.118 0.000 1.188 222 A CA 3.230 55.372 52.037 0.174 0.000 0.631 222 A CB -1.329 17.755 19.000 0.140 0.000 0.822 222 A HN 0.191 nan 8.150 nan 0.000 0.447 223 A N -0.922 121.963 122.820 0.108 0.000 1.858 223 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 223 A C 2.125 179.749 177.584 0.066 0.000 1.190 223 A CA 1.787 53.869 52.037 0.076 0.000 0.617 223 A CB -0.714 18.326 19.000 0.066 0.000 0.827 223 A HN 0.654 nan 8.150 nan 0.000 0.443 224 Q N -0.275 119.572 119.800 0.078 0.000 2.096 224 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 224 Q C 1.908 177.929 176.000 0.035 0.000 0.982 224 Q CA 1.595 57.429 55.803 0.051 0.000 0.850 224 Q CB -0.261 28.506 28.738 0.050 0.000 0.901 224 Q HN 0.639 nan 8.270 nan 0.000 0.422 225 N N -0.113 118.617 118.700 0.049 0.000 2.120 225 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 225 N C 1.859 177.383 175.510 0.024 0.000 1.024 225 N CA 1.030 54.098 53.050 0.030 0.000 0.852 225 N CB -0.411 38.103 38.487 0.045 0.000 1.003 225 N HN 0.047 nan 8.380 nan 0.000 0.424 226 V N 1.772 121.707 119.914 0.035 0.000 2.237 226 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 226 V C 2.416 178.522 176.094 0.020 0.000 1.046 226 V CA 1.893 64.209 62.300 0.027 0.000 1.007 226 V CB -1.116 30.729 31.823 0.036 0.000 0.638 226 V HN 0.310 nan 8.190 nan 0.000 0.445 227 A N -0.497 122.337 122.820 0.024 0.000 2.032 227 A HA -0.268 4.051 4.320 -0.000 0.000 0.221 227 A C 1.998 179.589 177.584 0.011 0.000 1.165 227 A CA 2.192 54.240 52.037 0.018 0.000 0.645 227 A CB -0.417 18.595 19.000 0.020 0.000 0.807 227 A HN 0.725 nan 8.150 nan 0.000 0.453 228 E N -1.276 118.929 120.200 0.009 0.000 2.498 228 E HA 0.139 4.489 4.350 -0.000 0.000 0.203 228 E C 1.072 177.672 176.600 0.000 0.000 1.013 228 E CA 0.424 56.826 56.400 0.003 0.000 0.927 228 E CB 0.558 30.257 29.700 -0.001 0.000 1.012 228 E HN 0.487 nan 8.360 nan 0.000 0.482 229 S N -0.668 115.033 115.700 0.001 0.000 2.559 229 S HA 0.216 4.686 4.470 -0.000 0.000 0.226 229 S C 1.300 175.897 174.600 -0.004 0.000 1.030 229 S CA 0.267 58.465 58.200 -0.004 0.000 0.956 229 S CB 1.306 64.501 63.200 -0.008 0.000 0.900 229 S HN 0.392 nan 8.310 nan 0.000 0.510 230 G N 1.615 110.415 108.800 0.000 0.000 2.137 230 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.237 230 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.237 230 G C 0.364 175.265 174.900 0.001 0.000 1.002 230 G CA 0.041 45.142 45.100 0.001 0.000 0.702 230 G HN 0.780 nan 8.290 nan 0.000 0.515 231 G N -0.673 108.128 108.800 0.003 0.000 2.695 231 G HA2 0.930 4.890 3.960 -0.000 0.000 0.213 231 G HA3 0.930 4.890 3.960 -0.000 0.000 0.213 231 G C 0.182 175.092 174.900 0.018 0.000 1.406 231 G CA 0.607 45.711 45.100 0.006 0.000 1.049 231 G HN 1.822 nan 8.290 nan 0.000 0.573 232 S N -1.861 113.856 115.700 0.027 0.000 2.547 232 S HA 0.586 5.056 4.470 -0.000 0.000 0.270 232 S C -1.613 173.018 174.600 0.051 0.000 1.150 232 S CA -0.675 57.547 58.200 0.038 0.000 0.850 232 S CB 1.786 65.008 63.200 0.037 0.000 1.118 232 S HN 0.955 nan 8.310 nan 0.000 0.461 233 L N 1.247 122.503 121.223 0.055 0.000 2.362 233 L HA 0.810 5.150 4.340 -0.000 0.000 0.271 233 L C -0.839 176.069 176.870 0.064 0.000 1.002 233 L CA -0.076 54.804 54.840 0.066 0.000 0.818 233 L CB 1.821 43.920 42.059 0.067 0.000 1.298 233 L HN 1.010 nan 8.230 nan 0.000 0.420 234 Q N 3.349 123.191 119.800 0.070 0.000 2.327 234 Q HA 0.513 4.853 4.340 -0.000 0.000 0.265 234 Q C -2.187 173.846 176.000 0.055 0.000 0.993 234 Q CA -0.650 55.189 55.803 0.061 0.000 0.885 234 Q CB 2.253 31.027 28.738 0.060 0.000 1.379 234 Q HN 0.542 nan 8.270 nan 0.000 0.408 235 V N 2.357 122.293 119.914 0.036 0.000 2.539 235 V HA 0.682 4.802 4.120 -0.000 0.000 0.292 235 V C -0.176 175.878 176.094 -0.068 0.000 1.045 235 V CA -0.211 62.083 62.300 -0.011 0.000 0.945 235 V CB 1.558 33.376 31.823 -0.008 0.000 0.993 235 V HN 0.756 nan 8.190 nan 0.000 0.464 236 S N 1.941 117.549 115.700 -0.153 0.000 2.627 236 S HA 0.601 5.070 4.470 -0.000 0.000 0.283 236 S C -0.336 174.070 174.600 -0.323 0.000 1.127 236 S CA -0.569 57.552 58.200 -0.132 0.000 0.863 236 S CB 1.559 64.775 63.200 0.027 0.000 1.121 236 S HN 0.821 nan 8.310 nan 0.000 0.479 237 H N 0.923 120.093 119.070 0.167 0.000 3.230 237 H HA 0.292 4.848 4.556 -0.000 0.000 0.259 237 H C -1.110 174.361 175.328 0.238 0.000 1.195 237 H CA -0.168 56.002 56.048 0.202 0.000 1.112 237 H CB 0.464 30.313 29.762 0.145 0.000 1.638 237 H HN 0.596 nan 8.280 nan 0.000 0.624 238 D N 0.826 121.378 120.400 0.254 0.000 2.414 238 D HA 0.236 4.875 4.640 -0.000 0.000 0.232 238 D C 1.261 177.648 176.300 0.146 0.000 1.070 238 D CA -0.373 53.737 54.000 0.182 0.000 0.839 238 D CB 0.863 41.747 40.800 0.140 0.000 1.079 238 D HN -0.045 nan 8.370 nan 0.000 0.521 239 I N 2.431 123.039 120.570 0.063 0.000 2.039 239 I HA -0.300 3.870 4.170 -0.000 0.000 0.233 239 I C 1.393 177.592 176.117 0.138 0.000 1.040 239 I CA 1.303 62.625 61.300 0.038 0.000 1.308 239 I CB -0.178 37.695 38.000 -0.211 0.000 1.035 239 I HN 0.484 nan 8.210 nan 0.000 0.392 240 D N 0.809 121.236 120.400 0.044 0.000 2.133 240 D HA -0.223 4.417 4.640 -0.000 0.000 0.192 240 D C 2.309 178.675 176.300 0.110 0.000 1.001 240 D CA 2.109 56.143 54.000 0.056 0.000 0.844 240 D CB -0.268 40.539 40.800 0.013 0.000 0.944 240 D HN 0.420 nan 8.370 nan 0.000 0.447 241 S N 0.114 115.874 115.700 0.100 0.000 2.383 241 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 241 S C 2.027 176.696 174.600 0.115 0.000 1.030 241 S CA 1.231 59.489 58.200 0.097 0.000 1.002 241 S CB -0.496 62.757 63.200 0.087 0.000 0.829 241 S HN 0.302 nan 8.310 nan 0.000 0.467 242 A N 1.192 124.100 122.820 0.146 0.000 1.826 242 A HA 0.126 4.446 4.320 -0.000 0.000 0.214 242 A C 1.989 179.651 177.584 0.131 0.000 1.212 242 A CA 1.262 53.374 52.037 0.124 0.000 0.605 242 A CB -1.530 17.545 19.000 0.124 0.000 0.861 242 A HN 0.512 nan 8.150 nan 0.000 0.447 243 Y N 0.511 120.844 120.300 0.054 0.000 2.283 243 Y HA -0.077 4.473 4.550 -0.000 0.000 0.285 243 Y C 1.818 177.747 175.900 0.049 0.000 1.176 243 Y CA 0.282 58.413 58.100 0.051 0.000 1.229 243 Y CB -0.914 37.565 38.460 0.032 0.000 0.975 243 Y HN 0.328 nan 8.280 nan 0.000 0.537 244 A N 1.120 124.059 122.820 0.198 0.000 2.547 244 A HA 0.226 4.546 4.320 -0.000 0.000 0.269 244 A C 1.518 179.165 177.584 0.105 0.000 1.041 244 A CA 0.753 52.865 52.037 0.126 0.000 0.855 244 A CB -1.319 17.739 19.000 0.096 0.000 0.934 244 A HN 0.965 nan 8.150 nan 0.000 0.521 245 G N 1.612 110.474 108.800 0.103 0.000 2.393 245 G HA2 0.156 4.116 3.960 -0.000 0.000 0.299 245 G HA3 0.156 4.116 3.960 -0.000 0.000 0.299 245 G C 0.431 175.387 174.900 0.092 0.000 0.990 245 G CA 0.674 45.829 45.100 0.091 0.000 1.118 245 G HN 2.185 nan 8.290 nan 0.000 0.513 246 A N -0.639 122.244 122.820 0.105 0.000 2.269 246 A HA 0.764 5.084 4.320 -0.000 0.000 0.319 246 A C 0.992 178.651 177.584 0.126 0.000 1.110 246 A CA 0.116 52.206 52.037 0.089 0.000 0.847 246 A CB 0.836 19.861 19.000 0.041 0.000 1.161 246 A HN 0.212 nan 8.150 nan 0.000 0.497 247 D N -0.632 119.855 120.400 0.145 0.000 2.431 247 D HA 0.154 4.794 4.640 -0.000 0.000 0.235 247 D C 0.021 176.511 176.300 0.317 0.000 0.980 247 D CA 1.213 55.367 54.000 0.257 0.000 0.912 247 D CB 0.430 41.362 40.800 0.220 0.000 1.056 247 D HN 0.237 nan 8.370 nan 0.000 0.494 248 V N 1.370 121.410 119.914 0.209 0.000 2.680 248 V HA 0.463 4.583 4.120 -0.000 0.000 0.309 248 V C -0.245 175.788 176.094 -0.101 0.000 1.052 248 V CA -0.805 61.569 62.300 0.124 0.000 0.908 248 V CB 2.875 34.832 31.823 0.224 0.000 1.001 248 V HN -0.225 nan 8.190 nan 0.000 0.431 249 V N 4.001 123.887 119.914 -0.047 0.000 2.524 249 V HA 0.412 4.532 4.120 -0.000 0.000 0.297 249 V C -1.362 174.771 176.094 0.065 0.000 1.035 249 V CA -0.603 61.661 62.300 -0.061 0.000 0.867 249 V CB 1.731 33.606 31.823 0.086 0.000 1.004 249 V HN 0.833 nan 8.190 nan 0.000 0.426 250 Y N 3.397 123.558 120.300 -0.232 0.000 2.335 250 Y HA 0.752 5.302 4.550 -0.000 0.000 0.338 250 Y C 0.336 176.237 175.900 0.001 0.000 0.977 250 Y CA -0.740 57.261 58.100 -0.164 0.000 1.114 250 Y CB 1.630 39.977 38.460 -0.188 0.000 1.182 250 Y HN 0.745 nan 8.280 nan 0.000 0.463 251 A N 5.116 127.897 122.820 -0.065 0.000 2.312 251 A HA 0.793 5.113 4.320 -0.000 0.000 0.328 251 A C -1.287 176.225 177.584 -0.120 0.000 1.158 251 A CA -0.624 51.461 52.037 0.080 0.000 0.821 251 A CB 1.411 20.629 19.000 0.363 0.000 1.170 251 A HN 0.569 nan 8.150 nan 0.000 0.490 252 K N 0.581 120.972 120.400 -0.015 0.000 2.582 252 K HA 0.384 4.704 4.320 -0.000 0.000 0.259 252 K C -1.204 175.382 176.600 -0.022 0.000 0.973 252 K CA 0.021 56.295 56.287 -0.022 0.000 0.880 252 K CB 1.510 33.994 32.500 -0.028 0.000 1.310 252 K HN 0.701 nan 8.250 nan 0.000 0.443 253 S N 4.067 119.670 115.700 -0.162 0.000 2.508 253 S HA 0.869 5.339 4.470 -0.000 0.000 0.284 253 S C -1.395 173.163 174.600 -0.070 0.000 1.192 253 S CA -0.374 57.516 58.200 -0.517 0.000 1.070 253 S CB 0.126 63.005 63.200 -0.536 0.000 1.004 253 S HN 0.542 nan 8.310 nan 0.000 0.493 254 W N 2.183 123.490 121.300 0.011 0.000 3.213 254 W HA 0.704 5.363 4.660 -0.000 0.000 0.318 254 W C -0.350 176.396 176.519 0.378 0.000 1.248 254 W CA -1.149 56.289 57.345 0.154 0.000 1.187 254 W CB 0.102 29.659 29.460 0.161 0.000 1.403 254 W HN 0.805 nan 8.180 nan 0.000 0.556 255 G N 1.175 110.234 108.800 0.431 0.000 2.467 255 G HA2 0.518 4.478 3.960 -0.000 0.000 0.257 255 G HA3 0.518 4.478 3.960 -0.000 0.000 0.257 255 G C -0.419 174.853 174.900 0.620 0.000 1.227 255 G CA -0.399 44.946 45.100 0.407 0.000 0.835 255 G HN 1.114 nan 8.290 nan 0.000 0.556 256 A N 2.055 125.038 122.820 0.272 0.000 2.491 256 A HA 0.320 4.640 4.320 -0.000 0.000 0.261 256 A C 1.573 179.297 177.584 0.232 0.000 1.101 256 A CA -0.440 51.554 52.037 -0.072 0.000 0.772 256 A CB 0.096 18.656 19.000 -0.733 0.000 1.043 256 A HN 0.734 nan 8.150 nan 0.000 0.501 257 L N 3.999 125.312 121.223 0.149 0.000 2.043 257 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 257 L C -0.171 176.731 176.870 0.053 0.000 1.075 257 L CA 1.612 56.466 54.840 0.023 0.000 0.752 257 L CB -1.407 40.412 42.059 -0.400 0.000 0.891 257 L HN 0.579 nan 8.230 nan 0.000 0.432 258 P HA -0.192 nan 4.420 nan 0.000 0.223 258 P C 0.988 178.122 177.300 -0.278 0.000 1.144 258 P CA 1.562 64.592 63.100 -0.117 0.000 0.783 258 P CB -0.049 31.560 31.700 -0.151 0.000 0.771 259 F N -2.450 117.348 119.950 -0.253 0.000 2.653 259 F HA 0.298 4.825 4.527 -0.000 0.000 0.304 259 F C 1.011 176.242 175.800 -0.947 0.000 1.092 259 F CA -0.906 56.819 58.000 -0.459 0.000 1.279 259 F CB -0.651 38.112 39.000 -0.394 0.000 1.044 259 F HN -0.291 nan 8.300 nan 0.000 0.564 260 F N 1.072 120.616 119.950 -0.677 0.000 2.602 260 F HA 0.342 4.869 4.527 -0.000 0.000 0.385 260 F C 1.495 177.005 175.800 -0.483 0.000 1.063 260 F CA 1.240 58.840 58.000 -0.667 0.000 1.233 260 F CB 0.350 39.311 39.000 -0.065 0.000 1.067 260 F HN 0.288 nan 8.300 nan 0.000 0.564 261 G N 3.270 111.800 108.800 -0.451 0.000 2.241 261 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.244 261 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.244 261 G C 0.333 175.114 174.900 -0.199 0.000 0.998 261 G CA 0.317 45.339 45.100 -0.131 0.000 0.621 261 G HN 0.765 nan 8.290 nan 0.000 0.519 262 N N -0.336 118.130 118.700 -0.390 0.000 2.723 262 N HA 0.427 5.167 4.740 -0.000 0.000 0.290 262 N C 0.704 176.151 175.510 -0.105 0.000 1.882 262 N CA -0.553 52.398 53.050 -0.166 0.000 0.851 262 N CB -0.099 38.319 38.487 -0.115 0.000 1.234 262 N HN 0.406 nan 8.380 nan 0.000 0.491 263 W N 0.292 121.655 121.300 0.104 0.000 2.525 263 W HA 0.045 4.705 4.660 -0.000 0.000 0.259 263 W C 1.830 178.385 176.519 0.060 0.000 1.253 263 W CA -0.195 57.188 57.345 0.063 0.000 1.262 263 W CB 0.322 29.771 29.460 -0.018 0.000 1.122 263 W HN 0.332 nan 8.180 nan 0.000 0.607 264 E N 0.708 121.060 120.200 0.254 0.000 2.065 264 E HA -0.216 4.134 4.350 -0.000 0.000 0.201 264 E C -0.599 176.098 176.600 0.162 0.000 1.016 264 E CA 1.588 58.093 56.400 0.175 0.000 0.818 264 E CB -1.972 27.804 29.700 0.127 0.000 0.749 264 E HN 0.234 nan 8.360 nan 0.000 0.453 265 P HA 0.040 nan 4.420 nan 0.000 0.255 265 P C 0.693 178.070 177.300 0.129 0.000 1.357 265 P CA 0.651 63.868 63.100 0.194 0.000 0.839 265 P CB 0.224 32.077 31.700 0.255 0.000 1.356 266 E N 0.922 121.156 120.200 0.058 0.000 2.330 266 E HA -0.009 4.341 4.350 -0.000 0.000 0.200 266 E C 1.405 178.004 176.600 -0.001 0.000 0.922 266 E CA 0.335 56.628 56.400 -0.178 0.000 0.935 266 E CB 0.319 29.953 29.700 -0.110 0.000 0.917 266 E HN 0.201 nan 8.360 nan 0.000 0.491 267 K N 1.734 122.182 120.400 0.081 0.000 2.001 267 K HA -0.132 4.188 4.320 -0.000 0.000 0.214 267 K C -0.682 175.978 176.600 0.100 0.000 1.050 267 K CA 1.837 58.183 56.287 0.098 0.000 0.934 267 K CB -1.298 31.255 32.500 0.089 0.000 0.718 267 K HN 0.190 nan 8.250 nan 0.000 0.443 268 P HA -0.181 nan 4.420 nan 0.000 0.217 268 P C 1.372 178.714 177.300 0.071 0.000 1.148 268 P CA 1.517 64.656 63.100 0.065 0.000 0.828 268 P CB -0.075 31.659 31.700 0.057 0.000 0.783 269 I N 0.619 121.233 120.570 0.072 0.000 2.193 269 I HA -0.178 3.992 4.170 -0.000 0.000 0.240 269 I C 3.034 179.294 176.117 0.238 0.000 1.084 269 I CA 1.360 62.731 61.300 0.120 0.000 1.365 269 I CB -0.619 37.392 38.000 0.019 0.000 1.064 269 I HN -0.068 nan 8.210 nan 0.000 0.410 270 R N 0.833 121.465 120.500 0.219 0.000 2.115 270 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 270 R C 1.296 177.858 176.300 0.437 0.000 1.111 270 R CA 1.728 58.025 56.100 0.328 0.000 0.976 270 R CB -0.671 29.847 30.300 0.363 0.000 0.870 270 R HN 0.207 nan 8.270 nan 0.000 0.445 271 D N 1.512 122.087 120.400 0.291 0.000 2.309 271 D HA -0.142 4.497 4.640 -0.000 0.000 0.212 271 D C 1.034 177.325 176.300 -0.014 0.000 0.968 271 D CA 1.222 55.309 54.000 0.145 0.000 0.882 271 D CB 0.042 40.906 40.800 0.107 0.000 0.918 271 D HN 0.660 nan 8.370 nan 0.000 0.503 272 Q N -0.902 118.894 119.800 -0.006 0.000 2.237 272 Q HA 0.100 4.440 4.340 -0.000 0.000 0.252 272 Q C -0.424 175.370 176.000 -0.343 0.000 0.877 272 Q CA -0.081 55.612 55.803 -0.183 0.000 1.011 272 Q CB -0.019 28.561 28.738 -0.264 0.000 1.118 272 Q HN 0.295 nan 8.270 nan 0.000 0.458 273 Y N -0.375 119.968 120.300 0.071 0.000 2.863 273 Y HA 0.204 4.754 4.550 -0.000 0.000 0.254 273 Y C 1.060 176.944 175.900 -0.027 0.000 1.124 273 Y CA -0.468 57.647 58.100 0.025 0.000 1.203 273 Y CB 0.905 39.309 38.460 -0.093 0.000 1.269 273 Y HN 0.173 nan 8.280 nan 0.000 0.586 274 Q N 0.249 120.016 119.800 -0.055 0.000 2.297 274 Q HA -0.208 4.132 4.340 -0.000 0.000 0.208 274 Q C 1.600 177.597 176.000 -0.005 0.000 0.981 274 Q CA 1.622 57.269 55.803 -0.260 0.000 0.876 274 Q CB -0.228 28.173 28.738 -0.561 0.000 0.921 274 Q HN 0.702 nan 8.270 nan 0.000 0.446 275 H N -1.686 117.438 119.070 0.090 0.000 2.563 275 H HA -0.039 4.517 4.556 -0.000 0.000 0.272 275 H C 0.961 176.325 175.328 0.060 0.000 1.005 275 H CA 0.407 56.476 56.048 0.035 0.000 1.171 275 H CB -0.425 29.322 29.762 -0.024 0.000 1.351 275 H HN 0.233 nan 8.280 nan 0.000 0.602 276 F N 1.536 121.377 119.950 -0.181 0.000 2.748 276 F HA 0.131 4.658 4.527 -0.000 0.000 0.299 276 F C 1.443 177.247 175.800 0.007 0.000 1.154 276 F CA -0.265 57.728 58.000 -0.012 0.000 1.446 276 F CB -0.027 39.071 39.000 0.162 0.000 1.112 276 F HN 0.109 nan 8.300 nan 0.000 0.584 277 I N 1.321 121.948 120.570 0.094 0.000 2.826 277 I HA -0.097 4.073 4.170 -0.000 0.000 0.295 277 I C -0.111 175.984 176.117 -0.037 0.000 1.213 277 I CA -0.051 61.258 61.300 0.015 0.000 1.436 277 I CB 0.473 38.464 38.000 -0.015 0.000 1.348 277 I HN -0.356 nan 8.210 nan 0.000 0.570 278 V N 8.273 128.156 119.914 -0.053 0.000 2.421 278 V HA 0.076 4.196 4.120 -0.000 0.000 0.271 278 V C -0.000 175.952 176.094 -0.237 0.000 1.031 278 V CA -0.094 62.129 62.300 -0.129 0.000 1.032 278 V CB 0.297 31.992 31.823 -0.213 0.000 1.009 278 V HN 0.873 nan 8.190 nan 0.000 0.477 279 D N 2.475 122.742 120.400 -0.222 0.000 2.689 279 D HA 0.330 4.970 4.640 -0.000 0.000 0.255 279 D C 0.767 176.957 176.300 -0.182 0.000 1.113 279 D CA -0.817 53.067 54.000 -0.193 0.000 1.115 279 D CB 0.882 41.591 40.800 -0.151 0.000 1.334 279 D HN 0.278 nan 8.370 nan 0.000 0.621 280 E N -0.762 119.356 120.200 -0.137 0.000 2.110 280 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 280 E C 1.853 178.391 176.600 -0.104 0.000 0.988 280 E CA 0.608 56.946 56.400 -0.103 0.000 0.804 280 E CB 0.019 29.673 29.700 -0.076 0.000 0.745 280 E HN 0.369 nan 8.360 nan 0.000 0.458 281 R N 1.521 121.945 120.500 -0.127 0.000 2.082 281 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 281 R C 2.082 178.276 176.300 -0.177 0.000 1.136 281 R CA 1.896 57.917 56.100 -0.131 0.000 0.935 281 R CB 0.054 30.271 30.300 -0.137 0.000 0.842 281 R HN -0.074 nan 8.270 nan 0.000 0.430 282 K N -0.115 120.096 120.400 -0.315 0.000 2.009 282 K HA -0.108 4.212 4.320 -0.000 0.000 0.210 282 K C 2.077 178.549 176.600 -0.212 0.000 1.049 282 K CA 1.733 57.686 56.287 -0.556 0.000 0.929 282 K CB -0.183 31.498 32.500 -1.365 0.000 0.714 282 K HN 0.139 nan 8.250 nan 0.000 0.440 283 M N 0.414 119.957 119.600 -0.094 0.000 2.267 283 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 283 M C 2.168 178.504 176.300 0.061 0.000 1.063 283 M CA 1.520 56.864 55.300 0.073 0.000 1.090 283 M CB -1.157 31.455 32.600 0.019 0.000 1.392 283 M HN 0.260 nan 8.290 nan 0.000 0.422 284 A N -0.001 122.822 122.820 0.004 0.000 1.897 284 A HA -0.041 4.278 4.320 -0.000 0.000 0.215 284 A C 2.117 179.724 177.584 0.038 0.000 1.181 284 A CA 0.805 52.850 52.037 0.015 0.000 0.620 284 A CB -0.755 18.237 19.000 -0.013 0.000 0.821 284 A HN 0.489 nan 8.150 nan 0.000 0.443 285 L N 1.024 122.267 121.223 0.033 0.000 2.642 285 L HA -0.038 4.302 4.340 -0.000 0.000 0.236 285 L C 1.283 178.219 176.870 0.109 0.000 1.169 285 L CA 0.713 55.590 54.840 0.060 0.000 0.851 285 L CB -1.219 40.870 42.059 0.051 0.000 0.968 285 L HN 0.565 nan 8.230 nan 0.000 0.453 286 T N -3.887 110.746 114.554 0.131 0.000 2.928 286 T HA 0.126 4.476 4.350 -0.000 0.000 0.284 286 T C 0.457 175.227 174.700 0.116 0.000 1.008 286 T CA -0.792 61.395 62.100 0.145 0.000 1.057 286 T CB 1.426 70.403 68.868 0.183 0.000 1.018 286 T HN -0.027 nan 8.240 nan 0.000 0.493 287 N N 2.153 120.923 118.700 0.117 0.000 3.059 287 N HA -0.042 4.698 4.740 -0.000 0.000 0.321 287 N C 0.475 176.063 175.510 0.131 0.000 1.224 287 N CA 0.238 53.353 53.050 0.109 0.000 1.197 287 N CB -1.623 36.927 38.487 0.104 0.000 1.453 287 N HN 0.765 nan 8.380 nan 0.000 0.544 288 N N -0.503 118.268 118.700 0.118 0.000 2.721 288 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 288 N C 0.075 175.684 175.510 0.165 0.000 1.072 288 N CA 0.954 54.078 53.050 0.124 0.000 0.710 288 N CB -1.299 37.258 38.487 0.115 0.000 0.993 288 N HN 0.582 nan 8.380 nan 0.000 0.547 289 G N -0.827 108.075 108.800 0.170 0.000 2.664 289 G HA2 0.346 4.306 3.960 -0.000 0.000 0.242 289 G HA3 0.346 4.306 3.960 -0.000 0.000 0.242 289 G C -0.095 174.898 174.900 0.154 0.000 1.225 289 G CA 0.127 45.344 45.100 0.195 0.000 0.849 289 G HN 0.372 nan 8.290 nan 0.000 0.581 290 V N 1.205 121.189 119.914 0.117 0.000 2.532 290 V HA 0.690 4.810 4.120 -0.000 0.000 0.295 290 V C -0.883 175.281 176.094 0.117 0.000 1.041 290 V CA -0.918 61.370 62.300 -0.019 0.000 0.926 290 V CB 1.324 32.931 31.823 -0.361 0.000 0.992 290 V HN 0.571 nan 8.190 nan 0.000 0.457 291 F N 5.636 125.586 119.950 -0.001 0.000 2.480 291 F HA 0.805 5.332 4.527 -0.000 0.000 0.329 291 F C -0.096 175.768 175.800 0.107 0.000 1.091 291 F CA 0.081 58.122 58.000 0.069 0.000 0.972 291 F CB 1.969 41.013 39.000 0.074 0.000 1.150 291 F HN 0.525 nan 8.300 nan 0.000 0.467 292 S N 4.035 119.199 115.700 -0.893 0.000 2.596 292 S HA 0.493 4.963 4.470 -0.000 0.000 0.270 292 S C -2.178 172.070 174.600 -0.587 0.000 1.155 292 S CA -0.472 57.384 58.200 -0.574 0.000 0.827 292 S CB 1.224 64.449 63.200 0.042 0.000 1.130 292 S HN 0.968 nan 8.310 nan 0.000 0.467 293 H N 0.735 119.576 119.070 -0.382 0.000 3.046 293 H HA 0.265 4.821 4.556 -0.000 0.000 0.363 293 H C 1.160 176.391 175.328 -0.162 0.000 1.203 293 H CA 0.063 55.849 56.048 -0.436 0.000 1.169 293 H CB 1.448 31.031 29.762 -0.299 0.000 1.851 293 H HN 0.910 nan 8.280 nan 0.000 0.546 294 C N 3.405 122.320 119.300 -0.642 0.000 2.419 294 C HA 0.233 4.692 4.460 -0.000 0.000 0.281 294 C C 1.050 176.031 174.990 -0.014 0.000 1.336 294 C CA 0.127 59.007 59.018 -0.230 0.000 1.770 294 C CB -1.519 26.049 27.740 -0.287 0.000 1.929 294 C HN 0.678 nan 8.230 nan 0.000 0.509 295 L N -1.439 119.907 121.223 0.206 0.000 0.586 295 L HA -0.072 4.267 4.340 -0.000 0.000 0.356 295 L C -2.261 174.716 176.870 0.179 0.000 1.004 295 L CA 0.015 55.023 54.840 0.279 0.000 1.223 295 L CB -1.241 40.913 42.059 0.158 0.000 0.012 295 L HN 0.145 nan 8.230 nan 0.000 0.092 296 P HA 0.206 nan 4.420 nan 0.000 0.271 296 P C -0.790 176.576 177.300 0.111 0.000 1.226 296 P CA -0.030 63.142 63.100 0.121 0.000 0.765 296 P CB 1.107 32.861 31.700 0.091 0.000 0.835 297 L N 4.766 125.988 121.223 -0.002 0.000 2.317 297 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 297 L C 0.262 177.044 176.870 -0.146 0.000 1.024 297 L CA -0.923 53.785 54.840 -0.221 0.000 0.810 297 L CB 1.205 43.032 42.059 -0.386 0.000 1.240 297 L HN 0.284 nan 8.230 nan 0.000 0.427 298 R N 5.284 125.678 120.500 -0.176 0.000 2.221 298 R HA 0.399 4.738 4.340 -0.000 0.000 0.327 298 R C -0.562 175.654 176.300 -0.139 0.000 1.033 298 R CA -0.707 55.305 56.100 -0.147 0.000 0.887 298 R CB 0.950 31.131 30.300 -0.199 0.000 1.057 298 R HN 0.618 nan 8.270 nan 0.000 0.455 299 R N 2.235 122.675 120.500 -0.100 0.000 2.643 299 R HA 0.012 4.352 4.340 -0.000 0.000 0.270 299 R C 0.339 176.591 176.300 -0.081 0.000 1.061 299 R CA -0.286 55.764 56.100 -0.084 0.000 1.107 299 R CB 0.338 30.602 30.300 -0.060 0.000 0.999 299 R HN 0.709 nan 8.270 nan 0.000 0.460 300 N N -1.231 117.423 118.700 -0.077 0.000 2.753 300 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 300 N C -0.658 174.821 175.510 -0.052 0.000 1.097 300 N CA 0.970 53.981 53.050 -0.065 0.000 0.786 300 N CB -1.084 37.371 38.487 -0.055 0.000 1.137 300 N HN 0.230 nan 8.380 nan 0.000 0.566 304 T N -1.082 113.368 114.554 -0.174 0.000 2.934 304 T HA 0.487 4.837 4.350 -0.000 0.000 0.283 304 T C 0.376 175.015 174.700 -0.102 0.000 1.005 304 T CA 0.160 62.188 62.100 -0.121 0.000 1.041 304 T CB 1.001 69.800 68.868 -0.116 0.000 1.042 304 T HN 0.446 nan 8.240 nan 0.000 0.505 305 D N 1.381 121.738 120.400 -0.072 0.000 2.133 305 D HA -0.197 4.443 4.640 -0.000 0.000 0.192 305 D C 2.337 178.606 176.300 -0.051 0.000 1.001 305 D CA 1.993 55.961 54.000 -0.052 0.000 0.844 305 D CB -0.828 39.947 40.800 -0.042 0.000 0.944 305 D HN 0.780 nan 8.370 nan 0.000 0.447 306 A N 0.839 123.623 122.820 -0.061 0.000 1.849 306 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 306 A C 2.648 180.193 177.584 -0.065 0.000 1.202 306 A CA 2.214 54.217 52.037 -0.057 0.000 0.629 306 A CB -1.065 17.896 19.000 -0.064 0.000 0.834 306 A HN 0.163 nan 8.150 nan 0.000 0.447 307 V N -0.089 119.755 119.914 -0.117 0.000 2.380 307 V HA -0.332 3.787 4.120 -0.000 0.000 0.251 307 V C 2.701 178.752 176.094 -0.071 0.000 1.063 307 V CA 2.172 64.374 62.300 -0.164 0.000 1.055 307 V CB -0.732 30.859 31.823 -0.387 0.000 0.657 307 V HN 0.515 nan 8.190 nan 0.000 0.455 308 M N -0.445 119.133 119.600 -0.037 0.000 2.132 308 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 308 M C 1.778 178.112 176.300 0.056 0.000 1.065 308 M CA 1.494 56.835 55.300 0.068 0.000 1.122 308 M CB -1.196 31.431 32.600 0.045 0.000 1.365 308 M HN 0.351 nan 8.290 nan 0.000 0.411 309 D N 0.167 120.577 120.400 0.018 0.000 2.363 309 D HA -0.001 4.639 4.640 -0.000 0.000 0.220 309 D C 0.771 177.083 176.300 0.020 0.000 0.994 309 D CA 0.176 54.186 54.000 0.016 0.000 0.890 309 D CB -0.019 40.782 40.800 0.001 0.000 0.906 309 D HN 0.188 nan 8.370 nan 0.000 0.530 310 S N 1.883 117.597 115.700 0.023 0.000 2.549 310 S HA 0.061 4.531 4.470 -0.000 0.000 0.286 310 S C -1.381 173.244 174.600 0.041 0.000 1.314 310 S CA -1.113 57.103 58.200 0.026 0.000 1.062 310 S CB 1.274 64.488 63.200 0.023 0.000 0.865 310 S HN -0.066 nan 8.310 nan 0.000 0.498 311 P HA -0.003 nan 4.420 nan 0.000 0.239 311 P C -0.061 177.257 177.300 0.029 0.000 1.184 311 P CA 0.723 63.842 63.100 0.031 0.000 0.760 311 P CB -0.256 31.461 31.700 0.028 0.000 0.884 312 N N -1.182 117.542 118.700 0.041 0.000 2.280 312 N HA 0.026 4.766 4.740 -0.000 0.000 0.192 312 N C 0.217 175.753 175.510 0.044 0.000 1.109 312 N CA -0.018 53.048 53.050 0.027 0.000 0.855 312 N CB -0.288 38.235 38.487 0.060 0.000 0.974 312 N HN 0.130 nan 8.380 nan 0.000 0.482 313 C N 2.147 121.505 119.300 0.097 0.000 2.322 313 C HA 0.330 4.790 4.460 -0.000 0.000 0.343 313 C C 1.390 176.403 174.990 0.038 0.000 1.190 313 C CA -0.962 58.153 59.018 0.162 0.000 1.704 313 C CB -1.774 26.118 27.740 0.253 0.000 2.293 313 C HN 0.519 nan 8.230 nan 0.000 0.523 314 I N 4.130 124.677 120.570 -0.038 0.000 3.864 314 I HA 0.320 4.489 4.170 -0.000 0.000 0.326 314 I C 1.538 177.642 176.117 -0.023 0.000 1.444 314 I CA 0.207 61.469 61.300 -0.063 0.000 1.195 314 I CB -0.411 37.497 38.000 -0.152 0.000 1.124 314 I HN 0.590 nan 8.210 nan 0.000 0.407 315 A N 2.253 125.072 122.820 -0.002 0.000 1.883 315 A HA -0.144 4.175 4.320 -0.000 0.000 0.217 315 A C 2.127 179.732 177.584 0.034 0.000 1.186 315 A CA 1.719 53.769 52.037 0.021 0.000 0.624 315 A CB -0.459 18.564 19.000 0.039 0.000 0.822 315 A HN 0.502 nan 8.150 nan 0.000 0.444 316 I N 0.611 121.200 120.570 0.032 0.000 2.394 316 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 316 I C 1.560 177.690 176.117 0.023 0.000 1.136 316 I CA 1.205 62.522 61.300 0.028 0.000 1.425 316 I CB -1.575 36.441 38.000 0.027 0.000 1.079 316 I HN 0.316 nan 8.210 nan 0.000 0.425 317 D N 0.657 121.068 120.400 0.018 0.000 2.123 317 D HA -0.193 4.447 4.640 -0.000 0.000 0.200 317 D C 2.037 178.352 176.300 0.024 0.000 0.976 317 D CA 1.036 55.050 54.000 0.022 0.000 0.831 317 D CB 0.049 40.853 40.800 0.008 0.000 0.974 317 D HN 0.498 nan 8.370 nan 0.000 0.469 318 E N 1.205 121.418 120.200 0.022 0.000 2.051 318 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 318 E C 2.039 178.652 176.600 0.022 0.000 0.991 318 E CA 1.252 57.672 56.400 0.034 0.000 0.799 318 E CB 0.009 29.757 29.700 0.079 0.000 0.748 318 E HN 0.124 nan 8.360 nan 0.000 0.449 319 A N 1.431 124.263 122.820 0.020 0.000 1.865 319 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 319 A C 2.193 179.759 177.584 -0.031 0.000 1.191 319 A CA 1.797 53.836 52.037 0.003 0.000 0.623 319 A CB -0.812 18.198 19.000 0.016 0.000 0.826 319 A HN 0.506 nan 8.150 nan 0.000 0.444 320 E N -0.081 120.105 120.200 -0.023 0.000 2.160 320 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 320 E C 1.272 177.794 176.600 -0.130 0.000 0.991 320 E CA 1.338 57.701 56.400 -0.062 0.000 0.810 320 E CB -0.207 29.497 29.700 0.006 0.000 0.742 320 E HN 0.539 nan 8.360 nan 0.000 0.466 321 N N 0.618 119.307 118.700 -0.019 0.000 2.453 321 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 321 N C 1.540 177.003 175.510 -0.079 0.000 1.041 321 N CA 0.349 53.420 53.050 0.035 0.000 0.900 321 N CB -0.177 38.358 38.487 0.081 0.000 0.961 321 N HN 0.131 nan 8.380 nan 0.000 0.443 322 R N 0.675 121.104 120.500 -0.120 0.000 2.105 322 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 322 R C 1.975 178.117 176.300 -0.264 0.000 1.135 322 R CA 0.528 56.534 56.100 -0.156 0.000 0.967 322 R CB -0.995 29.231 30.300 -0.122 0.000 0.861 322 R HN 0.263 nan 8.270 nan 0.000 0.442 323 L N 0.805 121.828 121.223 -0.333 0.000 2.017 323 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 323 L C 2.214 178.865 176.870 -0.366 0.000 1.073 323 L CA 1.931 56.526 54.840 -0.409 0.000 0.745 323 L CB -0.641 41.122 42.059 -0.494 0.000 0.894 323 L HN 0.189 nan 8.230 nan 0.000 0.432 324 H N -1.528 117.487 119.070 -0.091 0.000 2.363 324 H HA -0.028 4.528 4.556 -0.000 0.000 0.301 324 H C 2.478 177.783 175.328 -0.039 0.000 1.074 324 H CA 1.589 57.613 56.048 -0.039 0.000 1.354 324 H CB -0.733 29.040 29.762 0.018 0.000 1.397 324 H HN 0.328 nan 8.280 nan 0.000 0.516 325 V N 1.281 121.215 119.914 0.033 0.000 2.515 325 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 325 V C 2.030 178.040 176.094 -0.140 0.000 1.058 325 V CA 1.689 63.968 62.300 -0.035 0.000 1.064 325 V CB -0.245 31.547 31.823 -0.053 0.000 0.675 325 V HN 0.359 nan 8.190 nan 0.000 0.461 326 Q N -0.827 118.840 119.800 -0.221 0.000 2.230 326 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 326 Q C 2.209 178.085 176.000 -0.206 0.000 0.963 326 Q CA 1.279 56.899 55.803 -0.303 0.000 0.866 326 Q CB -0.020 28.318 28.738 -0.667 0.000 0.931 326 Q HN 0.589 nan 8.270 nan 0.000 0.452 327 K N 0.080 120.349 120.400 -0.218 0.000 2.155 327 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 327 K C 1.984 178.510 176.600 -0.123 0.000 1.052 327 K CA 0.914 57.015 56.287 -0.310 0.000 0.948 327 K CB 0.010 32.111 32.500 -0.664 0.000 0.728 327 K HN 0.103 nan 8.250 nan 0.000 0.448 328 A N 1.309 124.169 122.820 0.066 0.000 1.930 328 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 328 A C 2.070 179.671 177.584 0.028 0.000 1.175 328 A CA 1.188 53.344 52.037 0.198 0.000 0.627 328 A CB -0.475 18.599 19.000 0.123 0.000 0.815 328 A HN 0.152 nan 8.150 nan 0.000 0.443 329 I N -0.857 119.630 120.570 -0.138 0.000 2.286 329 I HA -0.257 3.912 4.170 -0.000 0.000 0.245 329 I C 2.724 178.815 176.117 -0.043 0.000 1.104 329 I CA 1.277 62.425 61.300 -0.252 0.000 1.397 329 I CB -0.298 37.362 38.000 -0.566 0.000 1.072 329 I HN 0.325 nan 8.210 nan 0.000 0.417 330 M N 0.335 119.939 119.600 0.008 0.000 2.077 330 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 330 M C 2.636 178.982 176.300 0.077 0.000 1.070 330 M CA 1.872 57.210 55.300 0.064 0.000 1.125 330 M CB -0.565 32.078 32.600 0.072 0.000 1.339 330 M HN 0.282 nan 8.290 nan 0.000 0.409 331 A N 0.515 123.388 122.820 0.088 0.000 1.986 331 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 331 A C 2.315 179.981 177.584 0.137 0.000 1.171 331 A CA 2.119 54.243 52.037 0.146 0.000 0.640 331 A CB -0.823 18.360 19.000 0.304 0.000 0.811 331 A HN 0.539 nan 8.150 nan 0.000 0.451 332 A N -0.495 122.407 122.820 0.136 0.000 1.874 332 A HA 0.144 4.464 4.320 -0.000 0.000 0.214 332 A C 2.052 179.729 177.584 0.155 0.000 1.189 332 A CA 1.166 53.297 52.037 0.157 0.000 0.615 332 A CB -0.535 18.593 19.000 0.214 0.000 0.830 332 A HN 0.433 nan 8.150 nan 0.000 0.443 333 L N 0.412 121.733 121.223 0.162 0.000 2.265 333 L HA -0.061 4.279 4.340 -0.000 0.000 0.215 333 L C 1.321 178.244 176.870 0.088 0.000 1.117 333 L CA 0.501 55.428 54.840 0.145 0.000 0.782 333 L CB -0.791 41.367 42.059 0.165 0.000 0.914 333 L HN 0.438 nan 8.230 nan 0.000 0.441 334 V N 0.000 119.963 119.914 0.082 0.000 2.409 334 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 334 V CA 0.000 62.338 62.300 0.064 0.000 1.235 334 V CB 0.000 31.862 31.823 0.065 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556