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 3l04_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKHFLNTQDW SRAELDALLT QAALFKRNKL GSELKGKSIA LVFFNPSMRT DATA SEQUENCE RTSFELGAFQ LGGHAVVLQP GKDAWPIEFN LGTVMDGDTP 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 0.000 176.690 176.870 -0.300 0.000 1.165 3 L CA 0.000 54.733 54.840 -0.178 0.000 0.813 3 L CB 0.000 41.945 42.059 -0.191 0.000 0.961 4 K N 3.782 124.022 120.400 -0.266 0.000 2.234 4 K HA 0.584 4.903 4.320 -0.000 0.000 0.282 4 K C -0.786 175.691 176.600 -0.204 0.000 1.039 4 K CA -0.000 56.152 56.287 -0.225 0.000 0.928 4 K CB 0.416 32.797 32.500 -0.199 0.000 1.039 4 K HN 0.588 nan 8.250 nan 0.000 0.470 5 H N 2.172 121.347 119.070 0.176 0.000 2.771 5 H HA 0.354 4.909 4.556 -0.000 0.000 0.344 5 H C -1.105 174.578 175.328 0.591 0.000 1.260 5 H CA -0.712 55.520 56.048 0.306 0.000 1.276 5 H CB 1.180 31.068 29.762 0.210 0.000 1.881 5 H HN 0.510 nan 8.280 nan 0.000 0.615 6 F N 2.323 122.580 119.950 0.511 0.000 2.550 6 F HA 0.258 4.785 4.527 -0.000 0.000 0.348 6 F C -0.124 175.820 175.800 0.241 0.000 1.219 6 F CA -0.273 57.968 58.000 0.402 0.000 1.203 6 F CB -0.321 38.782 39.000 0.171 0.000 1.436 6 F HN 0.291 nan 8.300 nan 0.000 0.541 7 L N 1.758 123.001 121.223 0.033 0.000 2.221 7 L HA 0.230 4.570 4.340 -0.000 0.000 0.202 7 L C 0.397 177.150 176.870 -0.195 0.000 1.074 7 L CA 0.452 55.270 54.840 -0.037 0.000 0.795 7 L CB -0.118 41.970 42.059 0.048 0.000 0.960 7 L HN 0.330 nan 8.230 nan 0.000 0.458 8 N N -1.483 117.045 118.700 -0.286 0.000 2.484 8 N HA 0.112 4.852 4.740 -0.000 0.000 0.269 8 N C 0.416 175.687 175.510 -0.398 0.000 1.237 8 N CA 0.260 53.142 53.050 -0.279 0.000 0.838 8 N CB 1.990 40.465 38.487 -0.020 0.000 1.593 8 N HN -0.123 nan 8.380 nan 0.000 0.485 9 T N -1.777 112.564 114.554 -0.354 0.000 2.995 9 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 9 T C 1.442 176.081 174.700 -0.102 0.000 1.091 9 T CA 1.146 63.096 62.100 -0.249 0.000 1.128 9 T CB 0.181 68.979 68.868 -0.116 0.000 0.891 9 T HN 0.364 nan 8.240 nan 0.000 0.492 10 Q N 1.522 121.184 119.800 -0.230 0.000 2.226 10 Q HA -0.084 4.255 4.340 -0.000 0.000 0.204 10 Q C 1.478 177.339 176.000 -0.233 0.000 0.975 10 Q CA 1.451 57.018 55.803 -0.394 0.000 0.866 10 Q CB -0.439 27.651 28.738 -1.079 0.000 0.915 10 Q HN 0.550 nan 8.270 nan 0.000 0.440 11 D N -1.349 119.017 120.400 -0.057 0.000 2.347 11 D HA -0.057 4.582 4.640 -0.000 0.000 0.215 11 D C -0.525 175.846 176.300 0.118 0.000 0.976 11 D CA 0.358 54.381 54.000 0.038 0.000 0.884 11 D CB 0.010 40.877 40.800 0.112 0.000 0.915 11 D HN 0.208 nan 8.370 nan 0.000 0.526 12 W N 1.510 122.754 121.300 -0.092 0.000 2.512 12 W HA 0.308 4.968 4.660 -0.000 0.000 0.335 12 W C 0.815 177.311 176.519 -0.038 0.000 1.088 12 W CA -1.114 56.215 57.345 -0.026 0.000 1.236 12 W CB 0.695 30.181 29.460 0.043 0.000 1.307 12 W HN -0.318 nan 8.180 nan 0.000 0.567 13 S N 1.433 117.228 115.700 0.158 0.000 2.614 13 S HA 0.198 4.668 4.470 -0.000 0.000 0.265 13 S C 1.223 175.894 174.600 0.118 0.000 1.303 13 S CA -0.411 57.840 58.200 0.084 0.000 1.000 13 S CB 1.348 64.569 63.200 0.034 0.000 0.935 13 S HN 0.527 nan 8.310 nan 0.000 0.551 14 R N 1.308 121.847 120.500 0.065 0.000 2.120 14 R HA 0.004 4.344 4.340 -0.000 0.000 0.234 14 R C 2.195 178.535 176.300 0.067 0.000 1.123 14 R CA 1.910 58.044 56.100 0.057 0.000 0.975 14 R CB -1.381 28.935 30.300 0.027 0.000 0.866 14 R HN 0.835 nan 8.270 nan 0.000 0.446 15 A N 0.221 123.079 122.820 0.063 0.000 1.929 15 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 15 A C 1.922 179.564 177.584 0.097 0.000 1.176 15 A CA 1.406 53.478 52.037 0.059 0.000 0.628 15 A CB -0.345 18.678 19.000 0.037 0.000 0.816 15 A HN 0.504 nan 8.150 nan 0.000 0.444 16 E N 0.023 120.314 120.200 0.151 0.000 2.047 16 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 16 E C 1.954 178.733 176.600 0.300 0.000 0.987 16 E CA 1.078 57.636 56.400 0.263 0.000 0.799 16 E CB -0.300 29.625 29.700 0.375 0.000 0.752 16 E HN 0.581 nan 8.360 nan 0.000 0.449 17 L N 1.340 122.722 121.223 0.264 0.000 2.042 17 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 17 L C 2.012 178.930 176.870 0.081 0.000 1.076 17 L CA 1.033 55.961 54.840 0.147 0.000 0.749 17 L CB -0.437 41.687 42.059 0.109 0.000 0.893 17 L HN 0.103 nan 8.230 nan 0.000 0.432 18 D N 0.162 120.606 120.400 0.074 0.000 2.144 18 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 18 D C 2.208 178.529 176.300 0.035 0.000 0.984 18 D CA 1.472 55.497 54.000 0.041 0.000 0.834 18 D CB -0.032 40.788 40.800 0.033 0.000 0.955 18 D HN 0.322 nan 8.370 nan 0.000 0.465 19 A N 0.534 123.388 122.820 0.058 0.000 1.930 19 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 19 A C 2.368 179.970 177.584 0.030 0.000 1.175 19 A CA 0.743 52.807 52.037 0.044 0.000 0.627 19 A CB -0.651 18.392 19.000 0.072 0.000 0.815 19 A HN 0.191 nan 8.150 nan 0.000 0.443 20 L N -0.679 120.572 121.223 0.047 0.000 1.994 20 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 20 L C 2.626 179.487 176.870 -0.015 0.000 1.071 20 L CA 1.368 56.209 54.840 0.000 0.000 0.745 20 L CB -0.637 41.384 42.059 -0.063 0.000 0.892 20 L HN 0.387 nan 8.230 nan 0.000 0.431 21 L N -0.856 120.362 121.223 -0.008 0.000 2.042 21 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 21 L C 2.607 179.468 176.870 -0.014 0.000 1.076 21 L CA 1.559 56.395 54.840 -0.007 0.000 0.749 21 L CB -0.842 41.216 42.059 -0.002 0.000 0.893 21 L HN 0.300 nan 8.230 nan 0.000 0.432 22 T N -1.502 113.039 114.554 -0.022 0.000 2.777 22 T HA -0.232 4.118 4.350 -0.000 0.000 0.266 22 T C 1.841 176.494 174.700 -0.079 0.000 1.040 22 T CA 1.239 63.315 62.100 -0.041 0.000 1.141 22 T CB -0.117 68.730 68.868 -0.036 0.000 0.868 22 T HN 0.170 nan 8.240 nan 0.000 0.444 23 Q N 1.278 121.022 119.800 -0.093 0.000 2.167 23 Q HA 0.140 4.480 4.340 -0.000 0.000 0.202 23 Q C 2.202 178.099 176.000 -0.172 0.000 0.970 23 Q CA 1.546 57.229 55.803 -0.200 0.000 0.855 23 Q CB -0.657 27.976 28.738 -0.175 0.000 0.911 23 Q HN 0.503 nan 8.270 nan 0.000 0.438 24 A N 0.002 122.815 122.820 -0.011 0.000 1.930 24 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 24 A C 2.231 179.841 177.584 0.043 0.000 1.175 24 A CA 1.580 53.683 52.037 0.110 0.000 0.627 24 A CB -0.935 18.118 19.000 0.089 0.000 0.815 24 A HN 0.463 nan 8.150 nan 0.000 0.443 25 A N -0.617 122.186 122.820 -0.028 0.000 2.015 25 A HA 0.046 4.366 4.320 -0.000 0.000 0.219 25 A C 2.148 179.677 177.584 -0.091 0.000 1.163 25 A CA 1.313 53.312 52.037 -0.063 0.000 0.646 25 A CB -0.455 18.515 19.000 -0.050 0.000 0.806 25 A HN 0.519 nan 8.150 nan 0.000 0.448 26 L N -1.896 119.254 121.223 -0.121 0.000 2.072 26 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 26 L C 2.351 179.157 176.870 -0.108 0.000 1.079 26 L CA 1.216 55.961 54.840 -0.158 0.000 0.752 26 L CB -0.256 41.647 42.059 -0.261 0.000 0.906 26 L HN 0.485 nan 8.230 nan 0.000 0.436 27 F N 0.169 120.077 119.950 -0.070 0.000 2.216 27 F HA -0.264 4.263 4.527 -0.000 0.000 0.300 27 F C 2.578 178.296 175.800 -0.136 0.000 1.085 27 F CA 1.042 59.007 58.000 -0.058 0.000 1.326 27 F CB -0.023 38.975 39.000 -0.003 0.000 1.027 27 F HN 0.037 nan 8.300 nan 0.000 0.497 28 K N 0.575 120.899 120.400 -0.127 0.000 2.209 28 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 28 K C 1.916 178.395 176.600 -0.202 0.000 1.048 28 K CA 1.093 57.077 56.287 -0.506 0.000 0.940 28 K CB 0.068 32.180 32.500 -0.648 0.000 0.729 28 K HN 0.221 nan 8.250 nan 0.000 0.451 29 R N -0.435 120.009 120.500 -0.094 0.000 2.189 29 R HA 0.101 4.441 4.340 -0.000 0.000 0.203 29 R C 0.020 176.316 176.300 -0.007 0.000 1.012 29 R CA 0.419 56.490 56.100 -0.049 0.000 1.015 29 R CB 0.301 30.573 30.300 -0.047 0.000 0.938 29 R HN 0.077 nan 8.270 nan 0.000 0.472 30 N N 1.502 120.221 118.700 0.031 0.000 2.762 30 N HA 0.042 4.781 4.740 -0.000 0.000 0.252 30 N C 0.146 175.740 175.510 0.140 0.000 1.269 30 N CA -0.052 53.039 53.050 0.068 0.000 0.799 30 N CB 1.601 40.125 38.487 0.062 0.000 1.173 30 N HN 0.222 nan 8.380 nan 0.000 0.516 31 K N 0.475 120.929 120.400 0.090 0.000 2.097 31 K HA 0.023 4.343 4.320 -0.000 0.000 0.205 31 K C 0.444 177.050 176.600 0.010 0.000 1.050 31 K CA 0.632 56.964 56.287 0.075 0.000 0.938 31 K CB 0.240 32.781 32.500 0.068 0.000 0.718 31 K HN 0.241 nan 8.250 nan 0.000 0.442 32 L N 1.549 122.776 121.223 0.006 0.000 2.349 32 L HA 0.393 4.733 4.340 -0.000 0.000 0.275 32 L C 0.497 177.367 176.870 0.000 0.000 1.115 32 L CA -0.322 54.492 54.840 -0.044 0.000 0.820 32 L CB 1.416 43.444 42.059 -0.053 0.000 1.135 32 L HN 0.426 nan 8.230 nan 0.000 0.445 33 G N 0.416 109.197 108.800 -0.033 0.000 2.682 33 G HA2 0.423 4.383 3.960 -0.000 0.000 0.303 33 G HA3 0.423 4.383 3.960 -0.000 0.000 0.303 33 G C -0.475 174.419 174.900 -0.010 0.000 1.341 33 G CA 0.127 45.245 45.100 0.031 0.000 0.784 33 G HN 0.496 nan 8.290 nan 0.000 0.497 34 S N -1.410 114.307 115.700 0.028 0.000 2.937 34 S HA 0.203 4.673 4.470 -0.000 0.000 0.252 34 S C 0.695 175.317 174.600 0.036 0.000 1.022 34 S CA 0.051 58.258 58.200 0.012 0.000 1.079 34 S CB 0.982 64.188 63.200 0.011 0.000 1.035 34 S HN 0.393 nan 8.310 nan 0.000 0.594 35 E N 1.696 121.938 120.200 0.070 0.000 2.396 35 E HA 0.082 4.432 4.350 -0.000 0.000 0.200 35 E C 0.774 177.411 176.600 0.063 0.000 1.023 35 E CA 0.881 57.338 56.400 0.095 0.000 0.857 35 E CB -0.295 29.518 29.700 0.188 0.000 0.775 35 E HN 0.607 nan 8.360 nan 0.000 0.525 36 L N -0.085 121.157 121.223 0.032 0.000 3.289 36 L HA 0.217 4.556 4.340 -0.000 0.000 0.291 36 L C 0.157 177.045 176.870 0.031 0.000 1.279 36 L CA -0.443 54.417 54.840 0.034 0.000 1.025 36 L CB 0.459 42.531 42.059 0.023 0.000 1.413 36 L HN -0.132 nan 8.230 nan 0.000 0.593 37 K N 1.102 121.516 120.400 0.024 0.000 2.447 37 K HA 0.206 4.525 4.320 -0.000 0.000 0.281 37 K C 1.277 177.899 176.600 0.036 0.000 1.031 37 K CA 1.093 57.393 56.287 0.022 0.000 1.019 37 K CB 0.463 32.972 32.500 0.015 0.000 0.918 37 K HN 0.313 nan 8.250 nan 0.000 0.476 38 G N 3.065 111.891 108.800 0.043 0.000 2.189 38 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.267 38 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.267 38 G C -0.120 174.818 174.900 0.063 0.000 0.975 38 G CA 0.311 45.440 45.100 0.048 0.000 0.644 38 G HN 0.525 nan 8.290 nan 0.000 0.537 39 K N 0.484 120.927 120.400 0.071 0.000 2.106 39 K HA 0.768 5.088 4.320 -0.000 0.000 0.246 39 K C 0.399 177.065 176.600 0.110 0.000 0.987 39 K CA 0.243 56.580 56.287 0.084 0.000 0.904 39 K CB 1.763 34.309 32.500 0.075 0.000 1.071 39 K HN 0.740 nan 8.250 nan 0.000 0.453 40 S N -0.050 115.720 115.700 0.117 0.000 2.607 40 S HA 0.694 5.164 4.470 -0.000 0.000 0.273 40 S C -0.796 173.871 174.600 0.113 0.000 1.148 40 S CA -0.952 57.331 58.200 0.139 0.000 0.833 40 S CB 1.496 64.799 63.200 0.171 0.000 1.130 40 S HN 0.608 nan 8.310 nan 0.000 0.470 41 I N 0.613 121.240 120.570 0.094 0.000 2.619 41 I HA 0.740 4.910 4.170 -0.000 0.000 0.292 41 I C -0.954 175.177 176.117 0.023 0.000 1.100 41 I CA -1.102 60.231 61.300 0.055 0.000 1.043 41 I CB 1.863 39.886 38.000 0.039 0.000 1.239 41 I HN 1.046 nan 8.210 nan 0.000 0.420 42 A N 8.342 131.166 122.820 0.006 0.000 2.260 42 A HA 0.602 4.922 4.320 -0.000 0.000 0.312 42 A C -0.836 176.657 177.584 -0.151 0.000 1.321 42 A CA -0.487 51.539 52.037 -0.018 0.000 0.928 42 A CB 0.159 19.186 19.000 0.046 0.000 1.158 42 A HN 0.692 nan 8.150 nan 0.000 0.542 43 L N 4.154 125.263 121.223 -0.191 0.000 2.270 43 L HA 0.307 4.647 4.340 -0.000 0.000 0.286 43 L C -0.658 175.909 176.870 -0.505 0.000 1.059 43 L CA -0.616 53.978 54.840 -0.410 0.000 0.839 43 L CB 0.959 42.865 42.059 -0.254 0.000 1.221 43 L HN 0.400 nan 8.230 nan 0.000 0.431 44 V N 3.633 123.179 119.914 -0.613 0.000 2.348 44 V HA 0.304 4.424 4.120 -0.000 0.000 0.270 44 V C -0.196 175.458 176.094 -0.733 0.000 1.037 44 V CA -0.190 61.790 62.300 -0.534 0.000 0.872 44 V CB 0.590 32.194 31.823 -0.365 0.000 1.002 44 V HN 0.336 nan 8.190 nan 0.000 0.464 45 F N 4.424 124.170 119.950 -0.340 0.000 2.411 45 F HA 0.541 5.068 4.527 -0.000 0.000 0.352 45 F C 0.460 176.018 175.800 -0.404 0.000 1.123 45 F CA -0.731 57.099 58.000 -0.283 0.000 1.044 45 F CB 1.418 40.302 39.000 -0.193 0.000 1.135 45 F HN 0.361 nan 8.300 nan 0.000 0.461 46 F N 1.058 121.030 119.950 0.037 0.000 2.695 46 F HA 0.263 4.790 4.527 -0.000 0.000 0.303 46 F C 0.124 175.872 175.800 -0.087 0.000 1.091 46 F CA -0.283 57.718 58.000 0.002 0.000 1.300 46 F CB 0.002 39.001 39.000 -0.000 0.000 1.071 46 F HN 0.350 nan 8.300 nan 0.000 0.578 47 N N -1.344 117.327 118.700 -0.048 0.000 2.525 47 N HA 0.399 5.138 4.740 -0.000 0.000 0.270 47 N C -2.746 172.637 175.510 -0.212 0.000 1.321 47 N CA -1.687 51.198 53.050 -0.275 0.000 0.797 47 N CB 0.970 38.870 38.487 -0.977 0.000 1.529 47 N HN -0.348 nan 8.380 nan 0.000 0.491 48 P HA 0.229 nan 4.420 nan 0.000 0.271 48 P C -0.966 176.247 177.300 -0.146 0.000 1.238 48 P CA -0.112 62.906 63.100 -0.136 0.000 0.794 48 P CB 0.551 32.222 31.700 -0.048 0.000 0.959 49 S N 0.528 116.107 115.700 -0.201 0.000 2.604 49 S HA 0.401 4.871 4.470 -0.000 0.000 0.296 49 S C -0.361 174.134 174.600 -0.176 0.000 1.097 49 S CA -0.596 57.502 58.200 -0.170 0.000 0.883 49 S CB 0.396 63.407 63.200 -0.315 0.000 1.081 49 S HN 0.390 nan 8.310 nan 0.000 0.448 50 M N 3.580 123.147 119.600 -0.054 0.000 2.971 50 M HA 0.386 4.866 4.480 -0.000 0.000 0.238 50 M C 1.608 177.906 176.300 -0.003 0.000 1.582 50 M CA 0.874 56.147 55.300 -0.045 0.000 1.223 50 M CB -0.706 31.884 32.600 -0.016 0.000 1.238 50 M HN 0.790 nan 8.290 nan 0.000 0.568 51 R N -0.230 120.298 120.500 0.047 0.000 2.061 51 R HA -0.067 4.273 4.340 -0.000 0.000 0.230 51 R C 2.036 178.404 176.300 0.113 0.000 1.140 51 R CA 2.505 58.645 56.100 0.067 0.000 0.940 51 R CB -0.719 29.632 30.300 0.085 0.000 0.839 51 R HN 0.399 nan 8.270 nan 0.000 0.429 52 T N 1.025 115.701 114.554 0.203 0.000 2.652 52 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 52 T C 1.817 176.772 174.700 0.425 0.000 1.039 52 T CA 1.324 63.646 62.100 0.370 0.000 1.153 52 T CB -0.243 68.919 68.868 0.489 0.000 0.863 52 T HN 0.181 nan 8.240 nan 0.000 0.428 53 R N 0.964 121.610 120.500 0.243 0.000 2.083 53 R HA -0.119 4.220 4.340 -0.000 0.000 0.237 53 R C 2.323 178.714 176.300 0.153 0.000 1.137 53 R CA 2.094 58.300 56.100 0.177 0.000 0.951 53 R CB -1.183 28.941 30.300 -0.292 0.000 0.851 53 R HN 0.383 nan 8.270 nan 0.000 0.434 54 T N 0.799 115.393 114.554 0.066 0.000 2.737 54 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 54 T C 1.932 176.657 174.700 0.041 0.000 1.038 54 T CA 1.988 64.109 62.100 0.035 0.000 1.144 54 T CB -0.323 68.544 68.868 -0.001 0.000 0.866 54 T HN 0.559 nan 8.240 nan 0.000 0.434 55 S N 1.140 116.857 115.700 0.029 0.000 2.382 55 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 55 S C 1.829 176.374 174.600 -0.092 0.000 1.027 55 S CA 0.909 59.068 58.200 -0.069 0.000 0.991 55 S CB -0.898 62.218 63.200 -0.140 0.000 0.823 55 S HN 0.354 nan 8.310 nan 0.000 0.469 56 F N 2.124 122.091 119.950 0.028 0.000 2.128 56 F HA 0.124 4.651 4.527 -0.000 0.000 0.295 56 F C 2.773 178.579 175.800 0.011 0.000 1.100 56 F CA 1.350 59.364 58.000 0.023 0.000 1.260 56 F CB -0.565 38.471 39.000 0.061 0.000 1.009 56 F HN 0.277 nan 8.300 nan 0.000 0.476 57 E N 0.382 120.710 120.200 0.214 0.000 2.085 57 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 57 E C 2.265 178.913 176.600 0.080 0.000 0.994 57 E CA 1.339 57.796 56.400 0.095 0.000 0.801 57 E CB -0.260 29.465 29.700 0.042 0.000 0.743 57 E HN 0.385 nan 8.360 nan 0.000 0.453 58 L N -0.124 121.140 121.223 0.067 0.000 2.056 58 L HA -0.060 4.279 4.340 -0.000 0.000 0.207 58 L C 2.615 179.536 176.870 0.085 0.000 1.078 58 L CA 1.082 55.980 54.840 0.097 0.000 0.749 58 L CB -0.645 41.441 42.059 0.044 0.000 0.901 58 L HN 0.333 nan 8.230 nan 0.000 0.433 59 G N -0.403 108.389 108.800 -0.014 0.000 2.440 59 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 59 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 59 G C 1.716 176.580 174.900 -0.060 0.000 1.154 59 G CA 0.879 45.919 45.100 -0.099 0.000 0.767 59 G HN 0.486 nan 8.290 nan 0.000 0.552 60 A N 0.213 123.054 122.820 0.036 0.000 1.930 60 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 60 A C 2.142 179.769 177.584 0.071 0.000 1.175 60 A CA 1.534 53.605 52.037 0.056 0.000 0.627 60 A CB -0.471 18.584 19.000 0.092 0.000 0.815 60 A HN 0.424 nan 8.150 nan 0.000 0.443 61 F N 0.986 120.921 119.950 -0.025 0.000 2.084 61 F HA -0.154 4.372 4.527 -0.000 0.000 0.296 61 F C 2.320 178.111 175.800 -0.016 0.000 1.111 61 F CA 2.089 60.085 58.000 -0.007 0.000 1.224 61 F CB -0.643 38.352 39.000 -0.009 0.000 0.991 61 F HN 0.315 nan 8.300 nan 0.000 0.471 62 Q N 0.174 119.813 119.800 -0.268 0.000 2.368 62 Q HA -0.103 4.237 4.340 -0.000 0.000 0.210 62 Q C 1.613 177.429 176.000 -0.306 0.000 0.982 62 Q CA 1.108 56.693 55.803 -0.364 0.000 0.884 62 Q CB -0.213 28.432 28.738 -0.155 0.000 0.933 62 Q HN 0.477 nan 8.270 nan 0.000 0.460 63 L N -0.905 120.177 121.223 -0.236 0.000 2.700 63 L HA 0.255 4.595 4.340 -0.000 0.000 0.234 63 L C 0.900 177.702 176.870 -0.114 0.000 1.156 63 L CA 0.215 54.953 54.840 -0.170 0.000 0.946 63 L CB 0.192 42.153 42.059 -0.164 0.000 1.216 63 L HN 0.363 nan 8.230 nan 0.000 0.493 64 G N 0.025 108.727 108.800 -0.164 0.000 2.159 64 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.256 64 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.256 64 G C 0.492 175.395 174.900 0.004 0.000 0.977 64 G CA 0.006 45.051 45.100 -0.091 0.000 0.652 64 G HN 0.521 nan 8.290 nan 0.000 0.531 65 G N -1.348 107.471 108.800 0.032 0.000 2.671 65 G HA2 0.675 4.635 3.960 -0.000 0.000 0.275 65 G HA3 0.675 4.635 3.960 -0.000 0.000 0.275 65 G C -0.730 174.292 174.900 0.204 0.000 1.368 65 G CA -0.080 45.084 45.100 0.106 0.000 1.044 65 G HN 1.057 nan 8.290 nan 0.000 0.543 66 H N -1.709 117.419 119.070 0.096 0.000 2.947 66 H HA 0.617 5.173 4.556 -0.000 0.000 0.354 66 H C -0.627 174.756 175.328 0.090 0.000 1.085 66 H CA -0.164 55.948 56.048 0.107 0.000 1.253 66 H CB 1.616 31.428 29.762 0.083 0.000 1.757 66 H HN 0.681 nan 8.280 nan 0.000 0.523 67 A N 4.160 126.737 122.820 -0.407 0.000 2.317 67 A HA 0.596 4.916 4.320 -0.000 0.000 0.327 67 A C -0.978 176.455 177.584 -0.251 0.000 1.178 67 A CA -0.659 51.261 52.037 -0.196 0.000 0.817 67 A CB 0.934 19.890 19.000 -0.074 0.000 1.189 67 A HN 0.466 nan 8.150 nan 0.000 0.489 68 V N 3.747 123.646 119.914 -0.026 0.000 2.328 68 V HA 0.247 4.367 4.120 -0.000 0.000 0.278 68 V C -0.086 176.020 176.094 0.020 0.000 1.021 68 V CA -0.489 61.835 62.300 0.040 0.000 0.838 68 V CB 1.239 33.126 31.823 0.108 0.000 0.999 68 V HN 0.614 nan 8.190 nan 0.000 0.447 69 V N 7.367 127.300 119.914 0.031 0.000 2.432 69 V HA 0.380 4.499 4.120 -0.000 0.000 0.271 69 V C 0.042 176.166 176.094 0.050 0.000 1.046 69 V CA -0.113 62.232 62.300 0.075 0.000 0.945 69 V CB 1.006 32.890 31.823 0.103 0.000 0.992 69 V HN 0.605 nan 8.190 nan 0.000 0.471 70 L N 5.301 126.541 121.223 0.028 0.000 2.346 70 L HA 0.591 4.931 4.340 -0.000 0.000 0.274 70 L C -0.227 176.614 176.870 -0.047 0.000 1.007 70 L CA -0.483 54.346 54.840 -0.019 0.000 0.818 70 L CB 2.103 44.142 42.059 -0.033 0.000 1.284 70 L HN 0.573 nan 8.230 nan 0.000 0.424 71 Q N 3.317 123.071 119.800 -0.076 0.000 2.771 71 Q HA 0.289 4.629 4.340 -0.000 0.000 0.247 71 Q C -2.470 173.441 176.000 -0.149 0.000 0.986 71 Q CA -1.901 53.832 55.803 -0.118 0.000 0.713 71 Q CB 1.702 30.405 28.738 -0.058 0.000 1.241 71 Q HN 0.273 nan 8.270 nan 0.000 0.488 72 P HA -0.118 nan 4.420 nan 0.000 0.256 72 P C 0.787 178.090 177.300 0.006 0.000 1.173 72 P CA 1.481 64.524 63.100 -0.096 0.000 0.768 72 P CB 0.381 32.006 31.700 -0.125 0.000 0.758 73 G N 3.298 112.110 108.800 0.020 0.000 2.278 73 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.210 73 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.210 73 G C 1.140 176.031 174.900 -0.016 0.000 1.000 73 G CA -0.147 44.977 45.100 0.040 0.000 0.635 73 G HN 0.423 nan 8.290 nan 0.000 0.495 74 K N 0.449 120.818 120.400 -0.052 0.000 2.286 74 K HA 0.274 4.594 4.320 -0.000 0.000 0.203 74 K C 1.844 178.377 176.600 -0.111 0.000 1.078 74 K CA 1.959 58.207 56.287 -0.066 0.000 0.957 74 K CB 0.001 32.467 32.500 -0.057 0.000 1.018 74 K HN 0.556 nan 8.250 nan 0.000 0.484 75 D N -0.002 120.319 120.400 -0.132 0.000 3.099 75 D HA 0.168 4.807 4.640 -0.000 0.000 0.291 75 D C 0.657 176.794 176.300 -0.272 0.000 1.209 75 D CA -0.153 53.739 54.000 -0.180 0.000 1.032 75 D CB -0.442 40.284 40.800 -0.123 0.000 1.324 75 D HN 0.054 nan 8.370 nan 0.000 0.440 76 A N -0.063 122.643 122.820 -0.190 0.000 2.327 76 A HA 0.452 4.771 4.320 -0.000 0.000 0.255 76 A C -0.695 176.788 177.584 -0.169 0.000 1.099 76 A CA -0.547 51.383 52.037 -0.179 0.000 0.801 76 A CB -0.072 18.906 19.000 -0.037 0.000 1.062 76 A HN 0.313 nan 8.150 nan 0.000 0.496 77 W N 0.492 121.807 121.300 0.026 0.000 2.218 77 W HA 0.400 5.060 4.660 -0.000 0.000 0.326 77 W C -1.923 174.627 176.519 0.051 0.000 1.276 77 W CA -1.778 55.586 57.345 0.031 0.000 1.210 77 W CB 0.099 29.572 29.460 0.022 0.000 1.143 77 W HN 0.442 nan 8.180 nan 0.000 0.563 78 P HA 0.076 nan 4.420 nan 0.000 0.268 78 P C -0.514 176.916 177.300 0.216 0.000 1.208 78 P CA 0.422 63.679 63.100 0.261 0.000 0.777 78 P CB 0.833 32.668 31.700 0.224 0.000 0.875 79 I N 0.506 121.211 120.570 0.225 0.000 2.465 79 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 79 I C 0.471 176.470 176.117 -0.196 0.000 1.014 79 I CA -0.998 60.292 61.300 -0.017 0.000 1.093 79 I CB 1.893 39.863 38.000 -0.049 0.000 1.267 79 I HN 0.209 nan 8.210 nan 0.000 0.431 80 E N 4.169 124.139 120.200 -0.384 0.000 2.283 80 E HA 0.330 4.680 4.350 -0.000 0.000 0.278 80 E C -0.689 175.379 176.600 -0.887 0.000 1.027 80 E CA 0.177 56.346 56.400 -0.384 0.000 0.843 80 E CB 0.745 30.313 29.700 -0.221 0.000 1.062 80 E HN 0.427 nan 8.360 nan 0.000 0.401 81 F N 1.216 120.965 119.950 -0.335 0.000 2.727 81 F HA 0.291 4.818 4.527 -0.000 0.000 0.302 81 F C 0.434 176.155 175.800 -0.132 0.000 1.107 81 F CA -0.457 57.352 58.000 -0.318 0.000 1.277 81 F CB 0.221 39.110 39.000 -0.184 0.000 1.079 81 F HN 0.294 nan 8.300 nan 0.000 0.594 82 N N 1.724 120.484 118.700 0.100 0.000 2.525 82 N HA 0.271 5.011 4.740 -0.000 0.000 0.271 82 N C -0.294 175.366 175.510 0.251 0.000 1.194 82 N CA 0.060 53.198 53.050 0.147 0.000 0.964 82 N CB 1.019 39.564 38.487 0.096 0.000 1.126 82 N HN 0.036 nan 8.380 nan 0.000 0.452 83 L N -0.223 121.104 121.223 0.174 0.000 2.399 83 L HA 0.387 4.727 4.340 -0.000 0.000 0.265 83 L C 1.328 178.223 176.870 0.042 0.000 1.089 83 L CA -0.939 53.969 54.840 0.114 0.000 0.802 83 L CB 0.682 42.797 42.059 0.093 0.000 1.180 83 L HN 0.698 nan 8.230 nan 0.000 0.454 84 G N 1.313 110.102 108.800 -0.019 0.000 2.395 84 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.292 84 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.292 84 G C 0.027 174.924 174.900 -0.005 0.000 0.953 84 G CA 0.318 45.403 45.100 -0.025 0.000 1.207 84 G HN 0.583 nan 8.290 nan 0.000 0.503 85 T N -0.729 113.824 114.554 -0.001 0.000 2.893 85 T HA 0.474 4.824 4.350 -0.000 0.000 0.291 85 T C 0.343 175.043 174.700 0.001 0.000 1.028 85 T CA -0.616 61.493 62.100 0.014 0.000 0.995 85 T CB 2.298 71.193 68.868 0.044 0.000 1.051 85 T HN 0.368 nan 8.240 nan 0.000 0.470 86 V N 4.279 124.193 119.914 0.000 0.000 2.370 86 V HA 0.148 4.268 4.120 -0.000 0.000 0.257 86 V C 0.693 176.787 176.094 -0.000 0.000 1.064 86 V CA 0.039 62.335 62.300 -0.007 0.000 0.975 86 V CB -0.123 31.697 31.823 -0.006 0.000 1.067 86 V HN 0.875 nan 8.190 nan 0.000 0.485 87 M N 5.022 124.619 119.600 -0.005 0.000 3.442 87 M HA 0.101 4.580 4.480 -0.000 0.000 0.232 87 M C 0.226 176.520 176.300 -0.010 0.000 1.508 87 M CA 0.003 55.302 55.300 -0.001 0.000 1.647 87 M CB -0.408 32.190 32.600 -0.004 0.000 1.126 87 M HN 0.745 nan 8.290 nan 0.000 0.557 88 D N -1.104 119.295 120.400 -0.002 0.000 2.538 88 D HA 0.209 4.849 4.640 -0.000 0.000 0.231 88 D C 0.812 177.116 176.300 0.007 0.000 1.229 88 D CA -0.265 53.733 54.000 -0.003 0.000 0.828 88 D CB 0.133 40.932 40.800 -0.003 0.000 1.035 88 D HN 0.353 nan 8.370 nan 0.000 0.495 89 G N -0.072 108.737 108.800 0.014 0.000 3.022 89 G HA2 0.091 4.050 3.960 -0.000 0.000 0.157 89 G HA3 0.091 4.050 3.960 -0.000 0.000 0.157 89 G C 0.452 175.372 174.900 0.034 0.000 1.468 89 G CA -0.321 44.795 45.100 0.027 0.000 1.058 89 G HN -0.013 nan 8.290 nan 0.000 0.581 90 D N 0.284 120.713 120.400 0.049 0.000 2.348 90 D HA 0.038 4.678 4.640 -0.000 0.000 0.211 90 D C 1.027 177.374 176.300 0.078 0.000 0.998 90 D CA 0.740 54.780 54.000 0.067 0.000 0.873 90 D CB 0.094 40.942 40.800 0.080 0.000 0.925 90 D HN 0.339 nan 8.370 nan 0.000 0.524 91 T N -0.064 114.524 114.554 0.057 0.000 2.728 91 T HA 0.284 4.634 4.350 -0.000 0.000 0.296 91 T C -1.651 173.053 174.700 0.006 0.000 0.940 91 T CA -1.498 60.632 62.100 0.050 0.000 1.013 91 T CB 2.270 71.153 68.868 0.026 0.000 0.912 91 T HN -0.143 nan 8.240 nan 0.000 0.484 92 P HA 0.058 nan 4.420 nan 0.000 0.227 92 P C 0.203 177.413 177.300 -0.150 0.000 1.161 92 P CA 0.659 63.685 63.100 -0.123 0.000 0.788 92 P CB 0.352 31.894 31.700 -0.263 0.000 0.822 93 E N -1.601 118.542 120.200 -0.095 0.000 2.429 93 E HA 0.347 4.697 4.350 -0.000 0.000 0.276 93 E C -1.021 175.516 176.600 -0.105 0.000 0.953 93 E CA -0.940 55.401 56.400 -0.098 0.000 0.787 93 E CB 1.181 30.819 29.700 -0.104 0.000 1.307 93 E HN -0.083 nan 8.360 nan 0.000 0.458 94 H N 1.005 119.942 119.070 -0.222 0.000 2.479 94 H HA 0.216 4.772 4.556 -0.000 0.000 0.335 94 H C 0.658 175.733 175.328 -0.421 0.000 1.142 94 H CA -0.590 55.266 56.048 -0.321 0.000 1.234 94 H CB 1.954 31.539 29.762 -0.296 0.000 1.503 94 H HN 0.694 nan 8.280 nan 0.000 0.510 95 I N 4.189 124.288 120.570 -0.785 0.000 2.399 95 I HA -0.234 3.936 4.170 -0.000 0.000 0.254 95 I C 2.084 177.904 176.117 -0.494 0.000 1.146 95 I CA 1.866 62.730 61.300 -0.728 0.000 1.412 95 I CB -0.625 36.768 38.000 -1.013 0.000 1.076 95 I HN 0.708 nan 8.210 nan 0.000 0.432 96 A N -0.401 122.144 122.820 -0.459 0.000 1.933 96 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 96 A C 2.154 179.537 177.584 -0.335 0.000 1.175 96 A CA 1.898 53.473 52.037 -0.770 0.000 0.628 96 A CB -0.573 17.903 19.000 -0.872 0.000 0.814 96 A HN 0.479 nan 8.150 nan 0.000 0.444 97 E N -0.659 119.403 120.200 -0.230 0.000 2.060 97 E HA -0.012 4.338 4.350 -0.000 0.000 0.189 97 E C 2.035 178.560 176.600 -0.124 0.000 0.974 97 E CA 0.950 57.260 56.400 -0.150 0.000 0.808 97 E CB -0.426 29.202 29.700 -0.120 0.000 0.768 97 E HN 0.246 nan 8.360 nan 0.000 0.453 98 V N 1.142 120.971 119.914 -0.141 0.000 2.332 98 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 98 V C 2.191 178.251 176.094 -0.055 0.000 1.055 98 V CA 2.011 64.260 62.300 -0.084 0.000 1.038 98 V CB -0.818 30.940 31.823 -0.108 0.000 0.651 98 V HN 0.348 nan 8.190 nan 0.000 0.450 99 A N -0.304 122.445 122.820 -0.118 0.000 1.930 99 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 99 A C 2.352 179.956 177.584 0.032 0.000 1.175 99 A CA 1.560 53.593 52.037 -0.007 0.000 0.627 99 A CB -0.414 18.580 19.000 -0.009 0.000 0.815 99 A HN 0.521 nan 8.150 nan 0.000 0.443 100 R N -0.831 119.660 120.500 -0.014 0.000 2.115 100 R HA 0.008 4.348 4.340 -0.000 0.000 0.226 100 R C 1.933 178.182 176.300 -0.086 0.000 1.100 100 R CA 1.115 57.203 56.100 -0.021 0.000 0.980 100 R CB -0.333 29.950 30.300 -0.028 0.000 0.875 100 R HN 0.377 nan 8.270 nan 0.000 0.445 101 V N 1.330 121.169 119.914 -0.125 0.000 2.283 101 V HA -0.192 3.928 4.120 -0.000 0.000 0.243 101 V C 2.223 178.090 176.094 -0.378 0.000 1.039 101 V CA 1.548 63.687 62.300 -0.268 0.000 1.016 101 V CB -0.336 31.373 31.823 -0.190 0.000 0.650 101 V HN 0.270 nan 8.190 nan 0.000 0.449 102 L N 0.556 121.704 121.223 -0.124 0.000 2.127 102 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 102 L C 2.554 179.428 176.870 0.007 0.000 1.089 102 L CA 1.603 56.449 54.840 0.010 0.000 0.757 102 L CB -1.085 41.062 42.059 0.146 0.000 0.899 102 L HN 0.504 nan 8.230 nan 0.000 0.434 103 G N -0.435 108.360 108.800 -0.008 0.000 2.470 103 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 103 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 103 G C 1.650 176.548 174.900 -0.003 0.000 1.121 103 G CA 0.258 45.374 45.100 0.026 0.000 0.766 103 G HN 0.207 nan 8.290 nan 0.000 0.553 104 R N -0.946 119.488 120.500 -0.110 0.000 2.312 104 R HA 0.232 4.571 4.340 -0.000 0.000 0.205 104 R C 1.324 177.677 176.300 0.088 0.000 0.904 104 R CA 0.099 56.154 56.100 -0.076 0.000 1.052 104 R CB -0.242 29.948 30.300 -0.184 0.000 1.014 104 R HN 0.606 nan 8.270 nan 0.000 0.503 105 Y N 0.018 120.354 120.300 0.060 0.000 2.439 105 Y HA 0.116 4.666 4.550 -0.000 0.000 0.281 105 Y C 1.397 177.336 175.900 0.065 0.000 1.145 105 Y CA -0.334 57.801 58.100 0.059 0.000 1.252 105 Y CB 0.344 38.842 38.460 0.062 0.000 1.271 105 Y HN -0.242 nan 8.280 nan 0.000 0.516 106 V N -1.512 118.558 119.914 0.259 0.000 3.109 106 V HA 0.255 4.375 4.120 -0.000 0.000 0.317 106 V C -0.021 176.153 176.094 0.134 0.000 1.074 106 V CA -0.661 61.743 62.300 0.175 0.000 1.033 106 V CB 1.570 33.487 31.823 0.156 0.000 1.111 106 V HN 0.241 nan 8.190 nan 0.000 0.458 107 D N 0.538 121.008 120.400 0.116 0.000 2.366 107 D HA 0.302 4.941 4.640 -0.000 0.000 0.205 107 D C 0.141 176.503 176.300 0.104 0.000 1.022 107 D CA 0.815 54.876 54.000 0.102 0.000 0.868 107 D CB 0.906 41.762 40.800 0.093 0.000 0.953 107 D HN 0.420 nan 8.370 nan 0.000 0.514 108 L N 0.669 121.954 121.223 0.102 0.000 2.465 108 L HA 0.490 4.830 4.340 -0.000 0.000 0.257 108 L C -1.025 175.885 176.870 0.066 0.000 0.988 108 L CA -0.696 54.203 54.840 0.098 0.000 0.827 108 L CB 3.130 45.245 42.059 0.094 0.000 1.397 108 L HN -0.283 nan 8.230 nan 0.000 0.410 109 I N 1.100 121.703 120.570 0.055 0.000 2.478 109 I HA 0.491 4.661 4.170 -0.000 0.000 0.287 109 I C 0.079 176.108 176.117 -0.148 0.000 1.042 109 I CA -0.408 60.878 61.300 -0.023 0.000 1.067 109 I CB 2.065 40.107 38.000 0.071 0.000 1.233 109 I HN 0.654 nan 8.210 nan 0.000 0.431 110 G N 4.764 113.380 108.800 -0.306 0.000 2.371 110 G HA2 0.611 4.571 3.960 -0.000 0.000 0.326 110 G HA3 0.611 4.571 3.960 -0.000 0.000 0.326 110 G C -1.405 173.167 174.900 -0.547 0.000 1.127 110 G CA -0.520 44.312 45.100 -0.447 0.000 0.885 110 G HN 0.379 nan 8.290 nan 0.000 0.477 111 V N 2.101 121.726 119.914 -0.482 0.000 2.760 111 V HA 0.865 4.985 4.120 -0.000 0.000 0.309 111 V C -0.998 174.928 176.094 -0.279 0.000 1.077 111 V CA -1.189 60.823 62.300 -0.481 0.000 0.910 111 V CB 2.099 33.549 31.823 -0.623 0.000 1.008 111 V HN 0.889 nan 8.190 nan 0.000 0.424 112 R N 5.027 125.402 120.500 -0.208 0.000 2.439 112 R HA 0.871 5.211 4.340 -0.000 0.000 0.310 112 R C -0.987 175.388 176.300 0.124 0.000 0.955 112 R CA 0.396 56.481 56.100 -0.025 0.000 0.853 112 R CB 1.799 32.126 30.300 0.044 0.000 1.171 112 R HN 1.191 nan 8.270 nan 0.000 0.449 113 A N 5.485 128.368 122.820 0.105 0.000 2.667 113 A HA 0.408 4.728 4.320 -0.000 0.000 0.291 113 A C -1.357 176.330 177.584 0.173 0.000 1.123 113 A CA -0.687 51.389 52.037 0.064 0.000 0.832 113 A CB 0.164 19.067 19.000 -0.162 0.000 1.396 113 A HN 0.500 nan 8.150 nan 0.000 0.401 114 F N 2.245 122.228 119.950 0.054 0.000 2.485 114 F HA 0.376 4.903 4.527 -0.000 0.000 0.327 114 F C -1.309 174.468 175.800 -0.038 0.000 1.203 114 F CA -1.795 56.231 58.000 0.042 0.000 1.295 114 F CB -0.269 38.825 39.000 0.156 0.000 1.191 114 F HN 0.362 nan 8.300 nan 0.000 0.588 115 P HA 0.119 nan 4.420 nan 0.000 0.273 115 P C -0.267 176.940 177.300 -0.156 0.000 1.250 115 P CA -0.271 62.761 63.100 -0.113 0.000 0.793 115 P CB 0.947 32.577 31.700 -0.117 0.000 1.011 116 K N -0.363 120.039 120.400 0.005 0.000 2.400 116 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 116 K C -0.012 176.845 176.600 0.428 0.000 1.033 116 K CA 0.267 56.679 56.287 0.209 0.000 1.021 116 K CB -0.451 32.152 32.500 0.172 0.000 0.808 116 K HN 0.329 nan 8.250 nan 0.000 0.505 117 F N -1.637 118.578 119.950 0.442 0.000 2.953 117 F HA -0.281 4.246 4.527 -0.000 0.000 0.292 117 F C 0.931 177.020 175.800 0.482 0.000 0.747 117 F CA 0.067 58.316 58.000 0.415 0.000 1.222 117 F CB -2.184 36.898 39.000 0.137 0.000 1.457 117 F HN -0.165 nan 8.300 nan 0.000 0.383 118 V N -1.750 118.487 119.914 0.538 0.000 3.085 118 V HA 0.138 4.258 4.120 -0.000 0.000 0.245 118 V C 0.453 176.749 176.094 0.337 0.000 1.114 118 V CA 1.572 64.095 62.300 0.372 0.000 1.108 118 V CB 0.481 32.453 31.823 0.249 0.000 0.798 118 V HN 0.352 nan 8.190 nan 0.000 0.471 119 D N -1.609 119.013 120.400 0.370 0.000 2.470 119 D HA 0.071 4.710 4.640 -0.000 0.000 0.233 119 D C 0.116 176.522 176.300 0.177 0.000 1.372 119 D CA -0.590 53.553 54.000 0.239 0.000 0.994 119 D CB 0.696 41.559 40.800 0.105 0.000 1.377 119 D HN 0.215 nan 8.370 nan 0.000 0.586 120 W N 3.461 124.638 121.300 -0.204 0.000 2.425 120 W HA -0.152 4.508 4.660 -0.000 0.000 0.277 120 W C 1.258 177.592 176.519 -0.309 0.000 1.231 120 W CA 1.075 58.069 57.345 -0.585 0.000 1.248 120 W CB 0.250 29.083 29.460 -1.045 0.000 1.117 120 W HN 0.416 nan 8.180 nan 0.000 0.568 121 S N 0.714 116.291 115.700 -0.204 0.000 2.399 121 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 121 S C 1.751 176.176 174.600 -0.293 0.000 1.022 121 S CA 1.457 59.502 58.200 -0.260 0.000 0.983 121 S CB -0.135 62.991 63.200 -0.122 0.000 0.803 121 S HN 0.307 nan 8.310 nan 0.000 0.480 122 K N 0.064 120.333 120.400 -0.218 0.000 2.166 122 K HA 0.064 4.384 4.320 -0.000 0.000 0.201 122 K C 1.646 178.083 176.600 -0.272 0.000 1.052 122 K CA 0.955 57.129 56.287 -0.189 0.000 0.969 122 K CB -0.070 32.379 32.500 -0.085 0.000 0.761 122 K HN 0.292 nan 8.250 nan 0.000 0.459 123 D N 1.274 121.483 120.400 -0.319 0.000 2.117 123 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 123 D C 1.768 177.655 176.300 -0.688 0.000 0.982 123 D CA 1.061 54.837 54.000 -0.373 0.000 0.828 123 D CB -0.073 40.632 40.800 -0.158 0.000 0.967 123 D HN 0.279 nan 8.370 nan 0.000 0.464 124 R N 1.081 120.844 120.500 -1.228 0.000 2.341 124 R HA -0.083 4.256 4.340 -0.000 0.000 0.213 124 R C 1.485 177.427 176.300 -0.597 0.000 1.082 124 R CA 0.894 56.246 56.100 -1.247 0.000 1.017 124 R CB -0.103 29.268 30.300 -1.548 0.000 0.860 124 R HN -0.037 nan 8.270 nan 0.000 0.473 125 E N 1.374 121.308 120.200 -0.443 0.000 2.371 125 E HA -0.101 4.248 4.350 -0.000 0.000 0.194 125 E C -0.187 176.293 176.600 -0.199 0.000 1.012 125 E CA 0.482 56.719 56.400 -0.273 0.000 0.860 125 E CB -0.002 29.569 29.700 -0.214 0.000 0.811 125 E HN 0.283 nan 8.360 nan 0.000 0.502 126 D N 0.120 120.391 120.400 -0.214 0.000 2.746 126 D HA -0.218 4.422 4.640 -0.000 0.000 0.236 126 D C 0.710 176.929 176.300 -0.136 0.000 1.129 126 D CA 0.948 54.859 54.000 -0.147 0.000 0.691 126 D CB -1.262 39.488 40.800 -0.083 0.000 1.077 126 D HN 0.488 nan 8.370 nan 0.000 0.432 127 Q N -0.499 119.195 119.800 -0.177 0.000 2.096 127 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 127 Q C 2.004 177.884 176.000 -0.200 0.000 0.982 127 Q CA 2.017 57.726 55.803 -0.157 0.000 0.850 127 Q CB 0.124 28.760 28.738 -0.170 0.000 0.901 127 Q HN 0.410 nan 8.270 nan 0.000 0.422 128 V N 0.841 120.510 119.914 -0.409 0.000 2.261 128 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 128 V C 2.312 178.448 176.094 0.071 0.000 1.047 128 V CA 1.623 63.630 62.300 -0.489 0.000 1.015 128 V CB -0.689 30.732 31.823 -0.670 0.000 0.642 128 V HN 0.398 nan 8.190 nan 0.000 0.446 129 L N 0.049 121.278 121.223 0.011 0.000 2.017 129 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 129 L C 2.428 179.357 176.870 0.098 0.000 1.073 129 L CA 1.994 56.879 54.840 0.074 0.000 0.745 129 L CB -0.666 41.396 42.059 0.005 0.000 0.894 129 L HN 0.218 nan 8.230 nan 0.000 0.432 130 K N -1.270 119.154 120.400 0.040 0.000 2.148 130 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 130 K C 2.091 178.723 176.600 0.054 0.000 1.050 130 K CA 1.375 57.673 56.287 0.019 0.000 0.942 130 K CB -0.135 32.359 32.500 -0.010 0.000 0.724 130 K HN 0.307 nan 8.250 nan 0.000 0.446 131 S N 0.760 116.549 115.700 0.149 0.000 2.355 131 S HA -0.079 4.391 4.470 -0.000 0.000 0.222 131 S C 1.701 176.431 174.600 0.217 0.000 1.031 131 S CA 1.136 59.479 58.200 0.239 0.000 0.993 131 S CB -0.291 63.176 63.200 0.444 0.000 0.859 131 S HN 0.180 nan 8.310 nan 0.000 0.453 132 F N 1.932 122.001 119.950 0.199 0.000 2.095 132 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 132 F C 2.589 178.411 175.800 0.036 0.000 1.104 132 F CA 1.073 59.165 58.000 0.152 0.000 1.232 132 F CB -0.595 38.477 39.000 0.119 0.000 0.987 132 F HN 0.187 nan 8.300 nan 0.000 0.475 133 A N -0.690 122.184 122.820 0.090 0.000 2.015 133 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 133 A C 2.174 179.701 177.584 -0.094 0.000 1.163 133 A CA 1.709 53.616 52.037 -0.217 0.000 0.646 133 A CB -0.629 18.136 19.000 -0.391 0.000 0.806 133 A HN 0.395 nan 8.150 nan 0.000 0.448 134 K N -1.847 118.494 120.400 -0.098 0.000 2.098 134 K HA -0.058 4.261 4.320 -0.000 0.000 0.203 134 K C 1.336 177.764 176.600 -0.287 0.000 1.051 134 K CA 1.160 57.298 56.287 -0.248 0.000 0.957 134 K CB -0.171 32.051 32.500 -0.463 0.000 0.738 134 K HN 0.478 nan 8.250 nan 0.000 0.447 135 Y N 0.434 120.749 120.300 0.026 0.000 2.500 135 Y HA 0.179 4.729 4.550 -0.000 0.000 0.270 135 Y C 0.954 176.876 175.900 0.036 0.000 1.134 135 Y CA -0.027 58.079 58.100 0.010 0.000 1.293 135 Y CB 0.432 38.869 38.460 -0.039 0.000 1.063 135 Y HN -0.082 nan 8.280 nan 0.000 0.534 136 S N 2.921 118.741 115.700 0.200 0.000 2.499 136 S HA 0.126 4.596 4.470 -0.000 0.000 0.275 136 S C -1.373 173.338 174.600 0.185 0.000 1.257 136 S CA -1.392 56.931 58.200 0.204 0.000 1.050 136 S CB 0.796 64.158 63.200 0.270 0.000 0.937 136 S HN 0.098 nan 8.310 nan 0.000 0.490 137 P HA 0.072 nan 4.420 nan 0.000 0.241 137 P C 0.229 177.595 177.300 0.110 0.000 1.191 137 P CA 0.302 63.466 63.100 0.107 0.000 0.771 137 P CB -0.189 31.555 31.700 0.073 0.000 0.929 138 V N -4.713 115.291 119.914 0.150 0.000 2.864 138 V HA 0.664 4.784 4.120 -0.000 0.000 0.314 138 V C -3.084 173.139 176.094 0.215 0.000 1.073 138 V CA -3.487 58.897 62.300 0.140 0.000 0.956 138 V CB 1.250 33.149 31.823 0.127 0.000 1.023 138 V HN -0.327 nan 8.190 nan 0.000 0.435 139 P HA 0.125 nan 4.420 nan 0.000 0.263 139 P C -0.608 176.926 177.300 0.391 0.000 1.175 139 P CA 0.418 63.647 63.100 0.216 0.000 0.761 139 P CB 0.440 32.219 31.700 0.131 0.000 0.794 140 V N 5.491 125.817 119.914 0.686 0.000 2.581 140 V HA 0.425 4.545 4.120 -0.000 0.000 0.303 140 V C 0.389 176.645 176.094 0.271 0.000 1.041 140 V CA -0.474 62.005 62.300 0.299 0.000 0.907 140 V CB 1.631 33.501 31.823 0.079 0.000 0.994 140 V HN 0.358 nan 8.190 nan 0.000 0.442 141 I N 3.510 124.163 120.570 0.138 0.000 2.406 141 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 141 I C -0.122 176.046 176.117 0.086 0.000 0.999 141 I CA -0.602 60.816 61.300 0.197 0.000 1.124 141 I CB 1.810 39.900 38.000 0.150 0.000 1.289 141 I HN 0.530 nan 8.210 nan 0.000 0.441 142 N N 7.262 126.070 118.700 0.180 0.000 2.405 142 N HA 0.194 4.934 4.740 -0.000 0.000 0.260 142 N C 0.026 175.613 175.510 0.128 0.000 1.152 142 N CA 0.292 53.397 53.050 0.091 0.000 0.948 142 N CB 0.862 39.393 38.487 0.074 0.000 1.111 142 N HN 0.618 nan 8.380 nan 0.000 0.485 143 M N 2.031 121.633 119.600 0.004 0.000 2.475 143 M HA 0.158 4.638 4.480 -0.000 0.000 0.261 143 M C -0.407 175.879 176.300 -0.023 0.000 1.177 143 M CA 0.045 55.376 55.300 0.051 0.000 0.979 143 M CB -0.258 32.270 32.600 -0.120 0.000 1.482 143 M HN 0.621 nan 8.290 nan 0.000 0.484 144 E N 0.349 120.497 120.200 -0.086 0.000 7.512 144 E HA -0.124 4.226 4.350 -0.000 0.000 0.240 144 E C -0.563 176.074 176.600 0.063 0.000 0.845 144 E CA 0.336 56.627 56.400 -0.182 0.000 1.613 144 E CB -0.272 29.124 29.700 -0.508 0.000 0.901 144 E HN 0.449 nan 8.360 nan 0.000 0.262 145 T N 1.449 116.033 114.554 0.050 0.000 3.212 145 T HA 0.355 4.705 4.350 -0.000 0.000 0.157 145 T C 1.607 176.341 174.700 0.057 0.000 0.908 145 T CA 0.286 62.438 62.100 0.087 0.000 0.954 145 T CB -0.278 68.601 68.868 0.017 0.000 1.709 145 T HN 0.670 nan 8.240 nan 0.000 0.335 146 I N 1.199 121.789 120.570 0.032 0.000 4.018 146 I HA 0.448 4.618 4.170 -0.000 0.000 0.337 146 I C 0.120 176.221 176.117 -0.027 0.000 1.327 146 I CA -0.436 60.894 61.300 0.050 0.000 1.100 146 I CB 0.179 38.231 38.000 0.085 0.000 1.025 146 I HN 0.562 nan 8.210 nan 0.000 0.396 147 T N -2.480 112.069 114.554 -0.009 0.000 2.883 147 T HA 0.408 4.758 4.350 -0.000 0.000 0.301 147 T C -0.923 173.824 174.700 0.078 0.000 1.158 147 T CA -0.486 61.606 62.100 -0.013 0.000 1.007 147 T CB 2.248 71.157 68.868 0.068 0.000 1.186 147 T HN 0.173 nan 8.240 nan 0.000 0.499 148 H N 1.995 121.070 119.070 0.009 0.000 2.379 148 H HA 0.376 4.932 4.556 -0.000 0.000 0.229 148 H C -2.159 173.218 175.328 0.083 0.000 1.423 148 H CA -2.343 53.745 56.048 0.065 0.000 1.375 148 H CB 1.189 30.984 29.762 0.054 0.000 1.592 148 H HN 0.400 nan 8.280 nan 0.000 0.507 149 P HA -0.163 nan 4.420 nan 0.000 0.218 149 P C 1.368 178.866 177.300 0.329 0.000 1.148 149 P CA 0.897 64.089 63.100 0.154 0.000 0.822 149 P CB 0.318 31.913 31.700 -0.175 0.000 0.784 150 C N -0.773 118.801 119.300 0.455 0.000 2.440 150 C HA -0.078 4.381 4.460 -0.000 0.000 0.278 150 C C 3.022 178.073 174.990 0.102 0.000 1.295 150 C CA 1.105 60.316 59.018 0.323 0.000 1.738 150 C CB -1.807 26.160 27.740 0.379 0.000 1.987 150 C HN 0.231 nan 8.230 nan 0.000 0.492 151 Q N 1.276 121.041 119.800 -0.059 0.000 2.079 151 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 151 Q C 1.966 177.937 176.000 -0.048 0.000 0.974 151 Q CA 1.720 57.386 55.803 -0.228 0.000 0.840 151 Q CB -0.297 28.064 28.738 -0.628 0.000 0.898 151 Q HN 0.648 nan 8.270 nan 0.000 0.430 152 E N -0.126 120.077 120.200 0.006 0.000 2.065 152 E HA -0.227 4.123 4.350 -0.000 0.000 0.201 152 E C 1.962 178.596 176.600 0.057 0.000 1.016 152 E CA 1.579 58.003 56.400 0.040 0.000 0.818 152 E CB -0.345 29.386 29.700 0.051 0.000 0.749 152 E HN 0.383 nan 8.360 nan 0.000 0.453 153 L N 0.300 121.559 121.223 0.060 0.000 2.201 153 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 153 L C 2.537 179.417 176.870 0.016 0.000 1.105 153 L CA 0.712 55.571 54.840 0.032 0.000 0.775 153 L CB -0.483 41.587 42.059 0.019 0.000 0.913 153 L HN 0.157 nan 8.230 nan 0.000 0.440 154 A N -0.449 122.383 122.820 0.019 0.000 1.897 154 A HA -0.250 4.070 4.320 -0.000 0.000 0.215 154 A C 2.123 179.729 177.584 0.037 0.000 1.181 154 A CA 1.547 53.593 52.037 0.016 0.000 0.620 154 A CB -0.665 18.333 19.000 -0.003 0.000 0.821 154 A HN 0.459 nan 8.150 nan 0.000 0.443 155 H N 0.270 119.294 119.070 -0.075 0.000 2.321 155 H HA 0.033 4.589 4.556 -0.000 0.000 0.300 155 H C 2.167 177.450 175.328 -0.075 0.000 1.087 155 H CA 2.021 57.996 56.048 -0.121 0.000 1.319 155 H CB -0.363 29.245 29.762 -0.257 0.000 1.379 155 H HN 0.359 nan 8.280 nan 0.000 0.501 156 A N 0.666 123.420 122.820 -0.110 0.000 1.883 156 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 156 A C 2.448 179.985 177.584 -0.080 0.000 1.186 156 A CA 1.729 53.688 52.037 -0.130 0.000 0.624 156 A CB -1.083 17.889 19.000 -0.048 0.000 0.822 156 A HN 0.483 nan 8.150 nan 0.000 0.444 157 L N -0.166 121.036 121.223 -0.035 0.000 2.046 157 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 157 L C 2.658 179.523 176.870 -0.007 0.000 1.077 157 L CA 2.303 57.139 54.840 -0.007 0.000 0.747 157 L CB -0.905 41.163 42.059 0.016 0.000 0.896 157 L HN 0.353 nan 8.230 nan 0.000 0.432 158 A N -0.623 122.181 122.820 -0.027 0.000 1.940 158 A HA -0.171 4.148 4.320 -0.000 0.000 0.219 158 A C 2.264 179.829 177.584 -0.031 0.000 1.176 158 A CA 2.019 54.041 52.037 -0.025 0.000 0.631 158 A CB -0.833 18.149 19.000 -0.031 0.000 0.814 158 A HN 0.531 nan 8.150 nan 0.000 0.446 159 L N -1.072 120.109 121.223 -0.069 0.000 2.027 159 L HA -0.233 4.107 4.340 -0.000 0.000 0.206 159 L C 2.915 179.908 176.870 0.205 0.000 1.074 159 L CA 1.559 56.430 54.840 0.051 0.000 0.745 159 L CB -0.721 41.349 42.059 0.018 0.000 0.898 159 L HN 0.472 nan 8.230 nan 0.000 0.433 160 Q N 0.016 119.890 119.800 0.125 0.000 2.096 160 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 160 Q C 2.087 178.147 176.000 0.101 0.000 0.982 160 Q CA 1.642 57.524 55.803 0.132 0.000 0.850 160 Q CB -0.172 28.601 28.738 0.058 0.000 0.901 160 Q HN 0.543 nan 8.270 nan 0.000 0.422 161 E N -0.075 120.158 120.200 0.055 0.000 2.077 161 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 161 E C 1.931 178.536 176.600 0.008 0.000 0.989 161 E CA 1.241 57.657 56.400 0.027 0.000 0.800 161 E CB -0.172 29.541 29.700 0.021 0.000 0.746 161 E HN 0.409 nan 8.360 nan 0.000 0.452 162 H N 0.018 119.015 119.070 -0.121 0.000 2.321 162 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 162 H C 1.285 176.417 175.328 -0.326 0.000 1.087 162 H CA 1.621 57.500 56.048 -0.282 0.000 1.319 162 H CB -0.229 29.242 29.762 -0.485 0.000 1.379 162 H HN 0.084 nan 8.280 nan 0.000 0.501 163 F N -0.339 119.532 119.950 -0.132 0.000 2.797 163 F HA 0.217 4.744 4.527 -0.000 0.000 0.302 163 F C 1.929 177.664 175.800 -0.107 0.000 1.130 163 F CA 0.387 58.283 58.000 -0.174 0.000 1.387 163 F CB 0.207 39.173 39.000 -0.057 0.000 1.107 163 F HN 0.409 nan 8.300 nan 0.000 0.577 164 G N 1.192 110.015 108.800 0.037 0.000 2.203 164 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 164 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 164 G C 0.252 175.179 174.900 0.046 0.000 1.012 164 G CA 0.803 45.918 45.100 0.024 0.000 0.749 164 G HN 0.476 nan 8.290 nan 0.000 0.512 165 T N -1.817 112.784 114.554 0.079 0.000 2.932 165 T HA 0.629 4.979 4.350 -0.000 0.000 0.318 165 T C -2.229 172.501 174.700 0.051 0.000 1.265 165 T CA -0.466 61.665 62.100 0.051 0.000 1.036 165 T CB 1.997 70.888 68.868 0.038 0.000 1.209 165 T HN -0.137 nan 8.240 nan 0.000 0.484 166 P HA 0.182 nan 4.420 nan 0.000 0.235 166 P C -0.137 177.166 177.300 0.003 0.000 1.177 166 P CA 0.228 63.337 63.100 0.015 0.000 0.785 166 P CB 0.209 31.913 31.700 0.006 0.000 0.885 167 D N 0.487 120.884 120.400 -0.005 0.000 2.441 167 D HA 0.102 4.742 4.640 -0.000 0.000 0.221 167 D C 0.725 176.994 176.300 -0.051 0.000 1.156 167 D CA -0.087 53.898 54.000 -0.024 0.000 0.896 167 D CB 0.224 41.010 40.800 -0.023 0.000 1.028 167 D HN 0.039 nan 8.370 nan 0.000 0.509 168 L N 2.944 124.131 121.223 -0.061 0.000 2.591 168 L HA 0.179 4.519 4.340 -0.000 0.000 0.228 168 L C 1.319 178.118 176.870 -0.119 0.000 1.133 168 L CA -0.143 54.628 54.840 -0.115 0.000 0.880 168 L CB -0.047 41.965 42.059 -0.078 0.000 1.033 168 L HN 0.051 nan 8.230 nan 0.000 0.450 169 R N 0.478 120.930 120.500 -0.080 0.000 2.640 169 R HA 0.150 4.490 4.340 -0.000 0.000 0.270 169 R C 1.285 177.541 176.300 -0.073 0.000 1.024 169 R CA 0.918 56.981 56.100 -0.062 0.000 1.085 169 R CB 0.072 30.347 30.300 -0.041 0.000 0.963 169 R HN 0.303 nan 8.270 nan 0.000 0.426 170 G N 1.437 110.206 108.800 -0.052 0.000 2.179 170 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 170 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 170 G C -0.164 174.700 174.900 -0.061 0.000 0.977 170 G CA 0.147 45.220 45.100 -0.046 0.000 0.641 170 G HN 0.414 nan 8.290 nan 0.000 0.533 171 K N 0.837 121.184 120.400 -0.088 0.000 2.174 171 K HA 0.556 4.876 4.320 -0.000 0.000 0.275 171 K C 0.311 176.918 176.600 0.012 0.000 1.015 171 K CA -0.397 55.830 56.287 -0.100 0.000 0.933 171 K CB 0.635 33.002 32.500 -0.222 0.000 1.025 171 K HN -0.023 nan 8.250 nan 0.000 0.463 172 K N 3.110 123.535 120.400 0.043 0.000 2.273 172 K HA 0.100 4.420 4.320 -0.000 0.000 0.287 172 K C -0.888 175.797 176.600 0.140 0.000 1.089 172 K CA -0.266 56.074 56.287 0.088 0.000 0.909 172 K CB 0.296 32.837 32.500 0.069 0.000 1.123 172 K HN 0.540 nan 8.250 nan 0.000 0.473 173 Y N 2.281 122.605 120.300 0.040 0.000 2.335 173 Y HA 0.249 4.799 4.550 -0.000 0.000 0.339 173 Y C -0.514 175.423 175.900 0.062 0.000 0.987 173 Y CA -0.751 57.388 58.100 0.065 0.000 1.140 173 Y CB 1.075 39.573 38.460 0.064 0.000 1.173 173 Y HN 0.193 nan 8.280 nan 0.000 0.486 174 V N 8.367 128.152 119.914 -0.215 0.000 2.334 174 V HA 0.207 4.327 4.120 -0.000 0.000 0.281 174 V C -0.799 175.202 176.094 -0.156 0.000 1.016 174 V CA -0.810 61.413 62.300 -0.128 0.000 0.832 174 V CB 1.153 32.831 31.823 -0.241 0.000 0.999 174 V HN 0.611 nan 8.190 nan 0.000 0.439 175 L N 5.555 126.848 121.223 0.117 0.000 2.270 175 L HA 0.572 4.911 4.340 -0.000 0.000 0.286 175 L C 0.261 177.286 176.870 0.257 0.000 1.059 175 L CA 0.712 55.699 54.840 0.245 0.000 0.839 175 L CB 1.138 43.444 42.059 0.413 0.000 1.221 175 L HN 0.697 nan 8.230 nan 0.000 0.431 176 T N 4.345 119.028 114.554 0.215 0.000 2.829 176 T HA 0.310 4.659 4.350 -0.000 0.000 0.282 176 T C -0.669 174.250 174.700 0.365 0.000 0.990 176 T CA -0.448 61.832 62.100 0.300 0.000 1.028 176 T CB 0.287 69.295 68.868 0.233 0.000 0.951 176 T HN 0.605 nan 8.240 nan 0.000 0.460 177 W N 3.954 125.325 121.300 0.117 0.000 2.161 177 W HA 0.529 5.189 4.660 -0.000 0.000 0.344 177 W C 0.042 176.518 176.519 -0.070 0.000 1.262 177 W CA 0.015 57.194 57.345 -0.278 0.000 1.270 177 W CB 0.775 29.697 29.460 -0.896 0.000 1.126 177 W HN 0.686 nan 8.180 nan 0.000 0.598 178 T N 3.748 117.751 114.554 -0.920 0.000 2.864 178 T HA 0.252 4.601 4.350 -0.000 0.000 0.299 178 T C -1.315 172.470 174.700 -1.524 0.000 1.166 178 T CA -0.627 61.059 62.100 -0.690 0.000 1.007 178 T CB 0.397 69.140 68.868 -0.207 0.000 1.219 178 T HN 0.356 nan 8.240 nan 0.000 0.506 179 Y N 2.730 122.542 120.300 -0.813 0.000 2.426 179 Y HA 0.491 5.041 4.550 -0.000 0.000 0.344 179 Y C 0.189 175.883 175.900 -0.344 0.000 1.256 179 Y CA 0.427 58.188 58.100 -0.564 0.000 1.451 179 Y CB 0.431 38.817 38.460 -0.122 0.000 1.342 179 Y HN 0.726 nan 8.280 nan 0.000 0.600 180 H N 5.463 123.629 119.070 -1.507 0.000 3.153 180 H HA 0.153 4.709 4.556 -0.000 0.000 0.323 180 H C -2.436 172.251 175.328 -1.068 0.000 1.096 180 H CA -1.305 54.146 56.048 -0.994 0.000 1.385 180 H CB 2.240 31.654 29.762 -0.580 0.000 2.027 180 H HN 0.423 nan 8.280 nan 0.000 0.499 181 P HA -0.117 nan 4.420 nan 0.000 0.220 181 P C -0.296 176.972 177.300 -0.055 0.000 1.144 181 P CA 1.191 64.170 63.100 -0.201 0.000 0.800 181 P CB 0.821 32.442 31.700 -0.132 0.000 0.772 182 K N -0.543 119.924 120.400 0.112 0.000 2.444 182 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 182 K C -2.813 173.516 176.600 -0.452 0.000 0.993 182 K CA -2.566 53.598 56.287 -0.204 0.000 0.847 182 K CB 2.162 34.514 32.500 -0.247 0.000 1.340 182 K HN -0.159 nan 8.250 nan 0.000 0.446 183 P HA 0.200 nan 4.420 nan 0.000 0.282 183 P C -0.817 176.034 177.300 -0.748 0.000 1.262 183 P CA -0.102 62.594 63.100 -0.674 0.000 0.773 183 P CB 0.733 31.710 31.700 -1.205 0.000 0.879 184 L N 2.153 123.136 121.223 -0.399 0.000 2.341 184 L HA 0.480 4.820 4.340 -0.000 0.000 0.267 184 L C 1.027 178.020 176.870 0.204 0.000 1.022 184 L CA -1.219 53.476 54.840 -0.242 0.000 0.844 184 L CB 0.547 42.440 42.059 -0.277 0.000 1.436 184 L HN 0.319 nan 8.230 nan 0.000 0.483 185 N N 0.123 118.960 118.700 0.228 0.000 2.479 185 N HA -0.007 4.733 4.740 -0.000 0.000 0.257 185 N C 0.638 176.198 175.510 0.083 0.000 1.232 185 N CA 0.355 53.517 53.050 0.187 0.000 0.920 185 N CB 1.211 39.625 38.487 -0.121 0.000 1.105 185 N HN 0.689 nan 8.380 nan 0.000 0.444 186 T N 0.052 114.603 114.554 -0.006 0.000 3.081 186 T HA 0.200 4.550 4.350 -0.000 0.000 0.250 186 T C 1.691 176.234 174.700 -0.262 0.000 1.100 186 T CA 0.415 62.372 62.100 -0.238 0.000 1.038 186 T CB -0.169 68.421 68.868 -0.463 0.000 0.962 186 T HN 0.461 nan 8.240 nan 0.000 0.516 187 A N 2.072 124.799 122.820 -0.155 0.000 1.873 187 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 187 A C 2.500 180.009 177.584 -0.124 0.000 1.269 187 A CA 2.459 54.409 52.037 -0.144 0.000 0.671 187 A CB -1.509 17.431 19.000 -0.100 0.000 0.842 187 A HN 0.417 nan 8.150 nan 0.000 0.460 188 V N -0.447 119.433 119.914 -0.055 0.000 2.380 188 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 188 V C 2.998 179.056 176.094 -0.061 0.000 1.063 188 V CA 2.283 64.575 62.300 -0.013 0.000 1.055 188 V CB -1.259 30.537 31.823 -0.046 0.000 0.657 188 V HN 0.729 nan 8.190 nan 0.000 0.455 189 A N 0.359 123.079 122.820 -0.167 0.000 1.873 189 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 189 A C 2.053 179.479 177.584 -0.265 0.000 1.186 189 A CA 1.741 53.637 52.037 -0.235 0.000 0.616 189 A CB -0.611 18.020 19.000 -0.613 0.000 0.823 189 A HN 0.602 nan 8.150 nan 0.000 0.442 190 N N 0.432 118.883 118.700 -0.415 0.000 2.149 190 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 190 N C 1.893 177.222 175.510 -0.301 0.000 1.019 190 N CA 1.584 54.288 53.050 -0.577 0.000 0.857 190 N CB -0.528 37.158 38.487 -1.335 0.000 0.997 190 N HN 0.405 nan 8.380 nan 0.000 0.426 191 S N 0.497 116.090 115.700 -0.179 0.000 2.387 191 S HA 0.058 4.528 4.470 -0.000 0.000 0.226 191 S C 2.050 176.648 174.600 -0.003 0.000 1.026 191 S CA 0.867 59.051 58.200 -0.027 0.000 0.972 191 S CB -0.124 63.091 63.200 0.024 0.000 0.814 191 S HN 0.494 nan 8.310 nan 0.000 0.477 192 A N 1.108 123.929 122.820 0.000 0.000 1.898 192 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 192 A C 2.067 179.641 177.584 -0.017 0.000 1.181 192 A CA 1.221 53.265 52.037 0.011 0.000 0.620 192 A CB -0.704 18.420 19.000 0.208 0.000 0.819 192 A HN 0.438 nan 8.150 nan 0.000 0.442 193 L N -0.151 121.086 121.223 0.022 0.000 2.083 193 L HA -0.115 4.224 4.340 -0.000 0.000 0.209 193 L C 2.470 179.362 176.870 0.038 0.000 1.083 193 L CA 2.699 57.560 54.840 0.034 0.000 0.752 193 L CB -0.864 41.226 42.059 0.052 0.000 0.899 193 L HN 0.388 nan 8.230 nan 0.000 0.433 194 T N -0.538 114.068 114.554 0.086 0.000 2.701 194 T HA -0.154 4.196 4.350 -0.000 0.000 0.263 194 T C 1.830 176.556 174.700 0.044 0.000 1.040 194 T CA 1.749 63.942 62.100 0.155 0.000 1.147 194 T CB -0.311 68.728 68.868 0.284 0.000 0.865 194 T HN 0.268 nan 8.240 nan 0.000 0.426 195 I N 1.416 121.983 120.570 -0.005 0.000 2.394 195 I HA 0.041 4.211 4.170 -0.000 0.000 0.251 195 I C 2.422 178.461 176.117 -0.129 0.000 1.136 195 I CA 0.656 61.929 61.300 -0.045 0.000 1.425 195 I CB -0.573 37.414 38.000 -0.022 0.000 1.079 195 I HN 0.180 nan 8.210 nan 0.000 0.425 196 A N -0.634 122.031 122.820 -0.258 0.000 1.930 196 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 196 A C 2.346 179.786 177.584 -0.241 0.000 1.175 196 A CA 2.107 53.864 52.037 -0.468 0.000 0.627 196 A CB -1.345 17.001 19.000 -1.090 0.000 0.815 196 A HN 0.533 nan 8.150 nan 0.000 0.443 197 T N -2.899 111.579 114.554 -0.127 0.000 2.985 197 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 197 T C 1.882 176.563 174.700 -0.032 0.000 1.076 197 T CA 1.193 63.265 62.100 -0.047 0.000 1.135 197 T CB -0.156 68.720 68.868 0.013 0.000 0.890 197 T HN 0.308 nan 8.240 nan 0.000 0.480 198 R N 0.547 121.026 120.500 -0.035 0.000 2.148 198 R HA 0.266 4.605 4.340 -0.000 0.000 0.223 198 R C 2.148 178.428 176.300 -0.033 0.000 1.088 198 R CA 0.849 56.934 56.100 -0.024 0.000 0.985 198 R CB -0.580 29.708 30.300 -0.020 0.000 0.880 198 R HN 0.313 nan 8.270 nan 0.000 0.451 199 M N -0.859 118.706 119.600 -0.057 0.000 2.558 199 M HA 0.231 4.711 4.480 -0.000 0.000 0.255 199 M C 0.686 176.956 176.300 -0.050 0.000 1.113 199 M CA 1.088 56.355 55.300 -0.056 0.000 1.097 199 M CB -0.144 32.407 32.600 -0.082 0.000 1.426 199 M HN 0.392 nan 8.290 nan 0.000 0.488 200 G N 2.027 110.799 108.800 -0.047 0.000 2.212 200 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.255 200 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.255 200 G C 0.036 174.915 174.900 -0.034 0.000 1.062 200 G CA 0.081 45.162 45.100 -0.033 0.000 0.815 200 G HN 0.390 nan 8.290 nan 0.000 0.497 201 M N -0.296 119.278 119.600 -0.044 0.000 2.513 201 M HA 0.359 4.839 4.480 -0.000 0.000 0.291 201 M C -0.196 176.114 176.300 0.016 0.000 1.190 201 M CA -0.622 54.667 55.300 -0.018 0.000 0.960 201 M CB 0.621 33.215 32.600 -0.010 0.000 1.517 201 M HN -0.033 nan 8.290 nan 0.000 0.499 202 D N 2.026 122.455 120.400 0.049 0.000 2.468 202 D HA 0.264 4.904 4.640 -0.000 0.000 0.218 202 D C -0.846 175.523 176.300 0.114 0.000 1.155 202 D CA 0.024 54.062 54.000 0.064 0.000 0.924 202 D CB 0.459 41.291 40.800 0.054 0.000 1.029 202 D HN 0.131 nan 8.370 nan 0.000 0.515 203 V N 2.414 122.395 119.914 0.110 0.000 2.498 203 V HA 0.274 4.394 4.120 -0.000 0.000 0.279 203 V C 0.766 176.949 176.094 0.148 0.000 1.048 203 V CA -0.159 62.243 62.300 0.170 0.000 0.967 203 V CB 1.544 33.437 31.823 0.116 0.000 0.988 203 V HN 0.356 nan 8.190 nan 0.000 0.473 204 T N 5.979 120.638 114.554 0.174 0.000 2.812 204 T HA 0.438 4.788 4.350 -0.000 0.000 0.282 204 T C -0.537 174.258 174.700 0.159 0.000 0.990 204 T CA -0.290 61.887 62.100 0.128 0.000 0.960 204 T CB 1.349 70.271 68.868 0.091 0.000 0.948 204 T HN 0.457 nan 8.240 nan 0.000 0.438 205 L N 5.329 126.642 121.223 0.149 0.000 2.352 205 L HA 0.482 4.822 4.340 -0.000 0.000 0.272 205 L C -0.491 176.498 176.870 0.198 0.000 1.109 205 L CA -0.358 54.603 54.840 0.201 0.000 0.952 205 L CB -0.218 41.955 42.059 0.190 0.000 1.314 205 L HN 0.609 nan 8.230 nan 0.000 0.427 206 L N 5.501 126.862 121.223 0.230 0.000 2.361 206 L HA 0.407 4.747 4.340 -0.000 0.000 0.278 206 L C -0.569 176.520 176.870 0.365 0.000 1.113 206 L CA -0.280 54.721 54.840 0.268 0.000 0.849 206 L CB 0.237 42.457 42.059 0.268 0.000 1.155 206 L HN 0.914 nan 8.230 nan 0.000 0.452 207 C N 3.159 122.633 119.300 0.290 0.000 3.170 207 C HA 0.501 4.961 4.460 -0.000 0.000 0.319 207 C C -1.497 173.387 174.990 -0.177 0.000 1.260 207 C CA -1.437 57.580 59.018 -0.002 0.000 1.374 207 C CB 1.553 29.344 27.740 0.086 0.000 1.739 207 C HN 0.589 nan 8.230 nan 0.000 0.479 208 P HA -0.114 nan 4.420 nan 0.000 0.213 208 P C 0.602 177.484 177.300 -0.697 0.000 1.176 208 P CA 3.211 65.521 63.100 -1.316 0.000 0.919 208 P CB -0.150 29.913 31.700 -2.729 0.000 0.791 209 T N -7.281 106.904 114.554 -0.615 0.000 2.887 209 T HA 0.473 4.823 4.350 -0.000 0.000 0.292 209 T C -2.448 172.127 174.700 -0.209 0.000 1.087 209 T CA -2.163 59.631 62.100 -0.509 0.000 1.009 209 T CB 1.687 70.410 68.868 -0.241 0.000 1.203 209 T HN -0.257 nan 8.240 nan 0.000 0.518 210 P HA -0.047 nan 4.420 nan 0.000 0.218 210 P C 0.844 178.207 177.300 0.105 0.000 1.146 210 P CA 0.961 64.127 63.100 0.111 0.000 0.813 210 P CB -0.035 31.711 31.700 0.076 0.000 0.778 211 D N -1.854 118.574 120.400 0.046 0.000 2.182 211 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 211 D C 1.232 177.488 176.300 -0.074 0.000 0.986 211 D CA 1.241 55.239 54.000 -0.003 0.000 0.847 211 D CB -0.689 40.113 40.800 0.002 0.000 0.942 211 D HN 0.310 nan 8.370 nan 0.000 0.467 212 Y N 0.299 120.595 120.300 -0.006 0.000 2.529 212 Y HA 0.180 4.730 4.550 -0.000 0.000 0.290 212 Y C 0.937 177.066 175.900 0.381 0.000 1.177 212 Y CA -0.265 57.885 58.100 0.083 0.000 1.305 212 Y CB -0.241 37.969 38.460 -0.416 0.000 1.047 212 Y HN -0.100 nan 8.280 nan 0.000 0.522 213 I N 1.314 122.084 120.570 0.332 0.000 2.634 213 I HA -0.044 4.125 4.170 -0.000 0.000 0.284 213 I C 0.288 176.506 176.117 0.169 0.000 1.124 213 I CA -0.159 61.308 61.300 0.278 0.000 1.417 213 I CB 0.568 38.680 38.000 0.186 0.000 1.396 213 I HN -0.025 nan 8.210 nan 0.000 0.571 214 L N 4.262 125.532 121.223 0.077 0.000 2.479 214 L HA 0.019 4.359 4.340 -0.000 0.000 0.270 214 L C 0.918 177.792 176.870 0.007 0.000 1.236 214 L CA -0.034 54.769 54.840 -0.062 0.000 0.823 214 L CB -0.062 41.927 42.059 -0.118 0.000 1.098 214 L HN 0.623 nan 8.230 nan 0.000 0.500 215 D N 1.115 121.538 120.400 0.037 0.000 2.506 215 D HA -0.101 4.539 4.640 -0.000 0.000 0.234 215 D C 0.953 177.237 176.300 -0.027 0.000 1.143 215 D CA 0.309 54.354 54.000 0.075 0.000 0.871 215 D CB 0.893 41.858 40.800 0.275 0.000 1.190 215 D HN 0.548 nan 8.370 nan 0.000 0.459 216 E N 2.566 122.729 120.200 -0.062 0.000 2.130 216 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 216 E C 1.993 178.452 176.600 -0.235 0.000 0.998 216 E CA 0.805 57.144 56.400 -0.103 0.000 0.806 216 E CB 0.092 29.745 29.700 -0.078 0.000 0.738 216 E HN 0.479 nan 8.360 nan 0.000 0.459 217 R N 0.183 120.425 120.500 -0.429 0.000 2.112 217 R HA -0.227 4.113 4.340 -0.000 0.000 0.242 217 R C 1.982 177.659 176.300 -1.039 0.000 1.137 217 R CA 1.981 57.605 56.100 -0.794 0.000 0.944 217 R CB -0.329 29.279 30.300 -1.152 0.000 0.857 217 R HN 0.282 nan 8.270 nan 0.000 0.435 218 Y N -0.468 119.529 120.300 -0.506 0.000 2.337 218 Y HA -0.073 4.477 4.550 -0.000 0.000 0.293 218 Y C 2.472 178.306 175.900 -0.110 0.000 1.123 218 Y CA 0.347 58.215 58.100 -0.387 0.000 1.201 218 Y CB -0.045 38.243 38.460 -0.287 0.000 1.011 218 Y HN 0.026 nan 8.280 nan 0.000 0.545 219 M N -0.092 119.505 119.600 -0.005 0.000 2.159 219 M HA -0.183 4.297 4.480 -0.000 0.000 0.263 219 M C 1.102 177.430 176.300 0.048 0.000 1.063 219 M CA 1.418 56.741 55.300 0.039 0.000 1.110 219 M CB -0.837 31.775 32.600 0.021 0.000 1.374 219 M HN 0.239 nan 8.290 nan 0.000 0.411 220 D N -0.812 119.589 120.400 0.002 0.000 2.123 220 D HA -0.134 4.505 4.640 -0.000 0.000 0.200 220 D C 1.874 178.293 176.300 0.198 0.000 0.976 220 D CA 0.853 54.889 54.000 0.061 0.000 0.831 220 D CB -0.200 40.608 40.800 0.015 0.000 0.974 220 D HN 0.308 nan 8.370 nan 0.000 0.469 221 W N 1.704 123.002 121.300 -0.004 0.000 2.338 221 W HA 0.011 4.671 4.660 -0.000 0.000 0.304 221 W C 2.506 179.043 176.519 0.030 0.000 1.212 221 W CA 0.860 58.216 57.345 0.018 0.000 1.264 221 W CB -1.218 28.277 29.460 0.059 0.000 1.142 221 W HN -0.037 nan 8.180 nan 0.000 0.512 222 A N 0.187 123.175 122.820 0.280 0.000 1.902 222 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 222 A C 2.215 179.865 177.584 0.110 0.000 1.181 222 A CA 2.775 54.912 52.037 0.165 0.000 0.623 222 A CB -1.133 17.947 19.000 0.133 0.000 0.818 222 A HN 0.142 nan 8.150 nan 0.000 0.443 223 A N -0.791 122.092 122.820 0.104 0.000 1.873 223 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 223 A C 2.104 179.727 177.584 0.065 0.000 1.186 223 A CA 1.615 53.696 52.037 0.073 0.000 0.616 223 A CB -0.595 18.443 19.000 0.064 0.000 0.823 223 A HN 0.622 nan 8.150 nan 0.000 0.442 224 Q N -0.255 119.593 119.800 0.081 0.000 2.170 224 Q HA -0.160 4.180 4.340 -0.000 0.000 0.203 224 Q C 1.699 177.721 176.000 0.037 0.000 0.976 224 Q CA 1.441 57.278 55.803 0.056 0.000 0.858 224 Q CB -0.164 28.611 28.738 0.061 0.000 0.907 224 Q HN 0.626 nan 8.270 nan 0.000 0.433 225 N N -0.341 118.389 118.700 0.050 0.000 2.171 225 N HA -0.090 4.649 4.740 -0.000 0.000 0.184 225 N C 1.827 177.349 175.510 0.020 0.000 1.021 225 N CA 0.813 53.880 53.050 0.028 0.000 0.854 225 N CB -0.253 38.256 38.487 0.038 0.000 0.994 225 N HN 0.033 nan 8.380 nan 0.000 0.426 226 V N 1.937 121.869 119.914 0.030 0.000 2.261 226 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 226 V C 2.455 178.560 176.094 0.017 0.000 1.047 226 V CA 1.925 64.239 62.300 0.022 0.000 1.015 226 V CB -1.074 30.767 31.823 0.031 0.000 0.642 226 V HN 0.291 nan 8.190 nan 0.000 0.446 227 A N -0.726 122.107 122.820 0.021 0.000 1.997 227 A HA -0.300 4.020 4.320 -0.000 0.000 0.221 227 A C 2.147 179.736 177.584 0.010 0.000 1.172 227 A CA 2.311 54.358 52.037 0.016 0.000 0.645 227 A CB -0.454 18.558 19.000 0.019 0.000 0.813 227 A HN 0.696 nan 8.150 nan 0.000 0.454 228 E N -1.105 119.099 120.200 0.008 0.000 2.190 228 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 228 E C 1.743 178.342 176.600 -0.001 0.000 0.978 228 E CA 0.881 57.282 56.400 0.002 0.000 0.839 228 E CB 0.131 29.829 29.700 -0.002 0.000 0.787 228 E HN 0.535 nan 8.360 nan 0.000 0.473 229 S N -0.893 114.807 115.700 -0.001 0.000 2.535 229 S HA 0.158 4.627 4.470 -0.000 0.000 0.214 229 S C 1.225 175.822 174.600 -0.005 0.000 0.980 229 S CA 0.492 58.688 58.200 -0.006 0.000 0.907 229 S CB 1.105 64.298 63.200 -0.011 0.000 0.790 229 S HN 0.453 nan 8.310 nan 0.000 0.510 230 G N 1.354 110.154 108.800 -0.000 0.000 2.143 230 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.249 230 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.249 230 G C 0.419 175.320 174.900 0.001 0.000 0.981 230 G CA 0.020 45.121 45.100 0.001 0.000 0.665 230 G HN 0.751 nan 8.290 nan 0.000 0.528 231 G N -0.440 108.361 108.800 0.002 0.000 2.666 231 G HA2 0.854 4.814 3.960 -0.000 0.000 0.207 231 G HA3 0.854 4.814 3.960 -0.000 0.000 0.207 231 G C 0.296 175.205 174.900 0.015 0.000 1.481 231 G CA 0.790 45.892 45.100 0.004 0.000 1.071 231 G HN 1.832 nan 8.290 nan 0.000 0.572 232 S N -1.918 113.796 115.700 0.023 0.000 2.547 232 S HA 0.591 5.061 4.470 -0.000 0.000 0.270 232 S C -1.529 173.098 174.600 0.044 0.000 1.150 232 S CA -0.695 57.524 58.200 0.033 0.000 0.850 232 S CB 1.822 65.042 63.200 0.033 0.000 1.118 232 S HN 0.921 nan 8.310 nan 0.000 0.461 233 L N 1.042 122.294 121.223 0.048 0.000 2.341 233 L HA 0.838 5.178 4.340 -0.000 0.000 0.267 233 L C -0.901 176.003 176.870 0.057 0.000 1.009 233 L CA -0.108 54.767 54.840 0.059 0.000 0.819 233 L CB 1.871 43.966 42.059 0.060 0.000 1.323 233 L HN 1.034 nan 8.230 nan 0.000 0.425 234 Q N 2.803 122.641 119.800 0.064 0.000 2.468 234 Q HA 0.492 4.832 4.340 -0.000 0.000 0.263 234 Q C -2.265 173.763 176.000 0.046 0.000 0.979 234 Q CA -0.657 55.177 55.803 0.051 0.000 0.932 234 Q CB 2.137 30.905 28.738 0.050 0.000 1.462 234 Q HN 0.519 nan 8.270 nan 0.000 0.403 235 V N 2.488 122.411 119.914 0.015 0.000 2.398 235 V HA 0.627 4.747 4.120 -0.000 0.000 0.286 235 V C -0.300 175.718 176.094 -0.128 0.000 1.026 235 V CA -0.346 61.933 62.300 -0.035 0.000 0.868 235 V CB 1.365 33.162 31.823 -0.042 0.000 0.982 235 V HN 0.677 nan 8.190 nan 0.000 0.443 236 S N 2.800 118.414 115.700 -0.144 0.000 2.526 236 S HA 0.545 5.015 4.470 -0.000 0.000 0.293 236 S C -0.066 174.432 174.600 -0.170 0.000 1.092 236 S CA -0.634 57.485 58.200 -0.136 0.000 0.980 236 S CB 1.192 64.404 63.200 0.021 0.000 1.048 236 S HN 0.790 nan 8.310 nan 0.000 0.483 237 H N 2.106 121.268 119.070 0.154 0.000 2.672 237 H HA 0.297 4.853 4.556 -0.000 0.000 0.277 237 H C -0.730 174.733 175.328 0.226 0.000 1.074 237 H CA -0.139 56.021 56.048 0.187 0.000 1.173 237 H CB 0.247 30.088 29.762 0.131 0.000 1.558 237 H HN 0.612 nan 8.280 nan 0.000 0.539 238 D N 0.379 120.924 120.400 0.242 0.000 2.344 238 D HA 0.210 4.849 4.640 -0.000 0.000 0.239 238 D C 1.190 177.572 176.300 0.137 0.000 1.064 238 D CA -0.443 53.663 54.000 0.177 0.000 0.829 238 D CB 1.013 41.892 40.800 0.132 0.000 1.129 238 D HN -0.085 nan 8.370 nan 0.000 0.506 239 I N 2.431 123.039 120.570 0.064 0.000 2.058 239 I HA -0.256 3.914 4.170 -0.000 0.000 0.235 239 I C 1.299 177.502 176.117 0.144 0.000 1.053 239 I CA 1.228 62.555 61.300 0.046 0.000 1.313 239 I CB -0.175 37.730 38.000 -0.159 0.000 1.039 239 I HN 0.492 nan 8.210 nan 0.000 0.396 240 D N 0.768 121.201 120.400 0.055 0.000 2.133 240 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 240 D C 2.289 178.652 176.300 0.104 0.000 0.997 240 D CA 1.875 55.911 54.000 0.061 0.000 0.840 240 D CB -0.222 40.588 40.800 0.016 0.000 0.947 240 D HN 0.387 nan 8.370 nan 0.000 0.452 241 S N -0.140 115.618 115.700 0.097 0.000 2.423 241 S HA 0.020 4.490 4.470 -0.000 0.000 0.231 241 S C 1.987 176.651 174.600 0.107 0.000 1.014 241 S CA 0.729 58.984 58.200 0.091 0.000 0.965 241 S CB -0.203 63.043 63.200 0.078 0.000 0.785 241 S HN 0.293 nan 8.310 nan 0.000 0.495 242 A N 1.130 124.033 122.820 0.138 0.000 1.843 242 A HA 0.172 4.492 4.320 -0.000 0.000 0.213 242 A C 1.974 179.625 177.584 0.112 0.000 1.202 242 A CA 0.993 53.098 52.037 0.115 0.000 0.607 242 A CB -1.263 17.806 19.000 0.115 0.000 0.847 242 A HN 0.485 nan 8.150 nan 0.000 0.445 243 Y N 0.533 120.859 120.300 0.044 0.000 2.256 243 Y HA 0.060 4.610 4.550 -0.000 0.000 0.288 243 Y C 1.836 177.763 175.900 0.044 0.000 1.155 243 Y CA 0.181 58.306 58.100 0.042 0.000 1.203 243 Y CB -0.715 37.758 38.460 0.022 0.000 0.980 243 Y HN 0.297 nan 8.280 nan 0.000 0.530 244 A N 0.859 123.794 122.820 0.193 0.000 2.567 244 A HA 0.257 4.577 4.320 -0.000 0.000 0.263 244 A C 1.634 179.279 177.584 0.101 0.000 1.030 244 A CA 0.898 53.009 52.037 0.122 0.000 0.833 244 A CB -1.306 17.749 19.000 0.091 0.000 0.924 244 A HN 0.993 nan 8.150 nan 0.000 0.518 245 G N 1.304 110.163 108.800 0.098 0.000 2.225 245 G HA2 0.119 4.079 3.960 -0.000 0.000 0.267 245 G HA3 0.119 4.079 3.960 -0.000 0.000 0.267 245 G C 0.545 175.499 174.900 0.091 0.000 1.024 245 G CA 0.605 45.757 45.100 0.087 0.000 0.784 245 G HN 2.252 nan 8.290 nan 0.000 0.507 246 A N -0.696 122.186 122.820 0.103 0.000 2.351 246 A HA 0.601 4.920 4.320 -0.000 0.000 0.257 246 A C 1.116 178.774 177.584 0.123 0.000 1.087 246 A CA 0.531 52.621 52.037 0.089 0.000 0.798 246 A CB 0.472 19.500 19.000 0.047 0.000 1.033 246 A HN 0.214 nan 8.150 nan 0.000 0.488 247 D N -0.183 120.299 120.400 0.137 0.000 2.380 247 D HA 0.175 4.815 4.640 -0.000 0.000 0.212 247 D C -0.121 176.356 176.300 0.296 0.000 1.021 247 D CA 1.078 55.222 54.000 0.241 0.000 0.884 247 D CB 0.580 41.487 40.800 0.179 0.000 1.001 247 D HN 0.240 nan 8.370 nan 0.000 0.506 248 V N 1.037 121.044 119.914 0.156 0.000 2.841 248 V HA 0.407 4.527 4.120 -0.000 0.000 0.310 248 V C -0.505 175.509 176.094 -0.132 0.000 1.090 248 V CA -0.858 61.477 62.300 0.058 0.000 0.930 248 V CB 3.087 34.954 31.823 0.074 0.000 1.014 248 V HN -0.271 nan 8.190 nan 0.000 0.425 249 V N 3.877 123.754 119.914 -0.061 0.000 2.447 249 V HA 0.392 4.511 4.120 -0.000 0.000 0.292 249 V C -1.328 174.805 176.094 0.065 0.000 1.021 249 V CA -0.562 61.709 62.300 -0.050 0.000 0.850 249 V CB 1.554 33.440 31.823 0.104 0.000 1.005 249 V HN 0.841 nan 8.190 nan 0.000 0.426 250 Y N 3.814 123.963 120.300 -0.251 0.000 2.356 250 Y HA 0.732 5.281 4.550 -0.000 0.000 0.334 250 Y C 0.446 176.324 175.900 -0.037 0.000 0.958 250 Y CA -0.632 57.346 58.100 -0.204 0.000 1.196 250 Y CB 1.313 39.641 38.460 -0.220 0.000 1.137 250 Y HN 0.739 nan 8.280 nan 0.000 0.485 251 A N 5.365 128.093 122.820 -0.154 0.000 2.303 251 A HA 0.778 5.097 4.320 -0.000 0.000 0.317 251 A C -1.134 176.303 177.584 -0.244 0.000 1.149 251 A CA -0.580 51.466 52.037 0.015 0.000 0.822 251 A CB 1.253 20.470 19.000 0.362 0.000 1.131 251 A HN 0.619 nan 8.150 nan 0.000 0.493 252 K N 0.546 120.897 120.400 -0.081 0.000 2.580 252 K HA 0.424 4.743 4.320 -0.000 0.000 0.258 252 K C -1.150 175.427 176.600 -0.039 0.000 0.936 252 K CA 0.010 56.237 56.287 -0.100 0.000 0.852 252 K CB 1.545 33.962 32.500 -0.139 0.000 1.329 252 K HN 0.736 nan 8.250 nan 0.000 0.430 253 S N 3.539 119.140 115.700 -0.165 0.000 2.578 253 S HA 0.903 5.373 4.470 -0.000 0.000 0.283 253 S C -1.483 173.085 174.600 -0.053 0.000 1.195 253 S CA -0.359 57.523 58.200 -0.531 0.000 1.050 253 S CB 0.217 63.063 63.200 -0.589 0.000 1.012 253 S HN 0.583 nan 8.310 nan 0.000 0.511 254 W N 1.641 122.913 121.300 -0.047 0.000 3.146 254 W HA 0.694 5.354 4.660 -0.000 0.000 0.319 254 W C -0.444 176.280 176.519 0.341 0.000 1.258 254 W CA -1.124 56.299 57.345 0.129 0.000 1.189 254 W CB 0.150 29.703 29.460 0.156 0.000 1.412 254 W HN 0.820 nan 8.180 nan 0.000 0.567 255 G N 1.261 110.319 108.800 0.430 0.000 2.390 255 G HA2 0.519 4.479 3.960 -0.000 0.000 0.270 255 G HA3 0.519 4.479 3.960 -0.000 0.000 0.270 255 G C -0.258 174.994 174.900 0.587 0.000 1.211 255 G CA -0.386 44.941 45.100 0.378 0.000 0.842 255 G HN 1.135 nan 8.290 nan 0.000 0.519 256 A N 2.735 125.687 122.820 0.220 0.000 2.537 256 A HA 0.211 4.531 4.320 -0.000 0.000 0.260 256 A C 1.627 179.378 177.584 0.280 0.000 1.082 256 A CA -0.294 51.685 52.037 -0.098 0.000 0.765 256 A CB -0.021 18.597 19.000 -0.638 0.000 1.019 256 A HN 0.767 nan 8.150 nan 0.000 0.507 257 L N 4.220 125.550 121.223 0.177 0.000 1.997 257 L HA -0.154 4.186 4.340 -0.000 0.000 0.216 257 L C -0.158 176.748 176.870 0.059 0.000 1.074 257 L CA 1.803 56.651 54.840 0.013 0.000 0.763 257 L CB -1.462 40.332 42.059 -0.441 0.000 0.890 257 L HN 0.583 nan 8.230 nan 0.000 0.434 258 P HA -0.187 nan 4.420 nan 0.000 0.234 258 P C 0.822 177.895 177.300 -0.378 0.000 1.162 258 P CA 1.453 64.446 63.100 -0.178 0.000 0.759 258 P CB -0.108 31.456 31.700 -0.226 0.000 0.813 259 F N -2.209 117.596 119.950 -0.242 0.000 2.654 259 F HA 0.298 4.825 4.527 -0.000 0.000 0.303 259 F C 0.917 176.071 175.800 -1.076 0.000 1.099 259 F CA -0.794 56.894 58.000 -0.520 0.000 1.270 259 F CB -0.336 38.386 39.000 -0.464 0.000 1.024 259 F HN -0.302 nan 8.300 nan 0.000 0.548 260 F N 1.003 120.514 119.950 -0.731 0.000 2.578 260 F HA 0.370 4.896 4.527 -0.000 0.000 0.376 260 F C 1.519 177.057 175.800 -0.437 0.000 1.085 260 F CA 0.748 58.392 58.000 -0.594 0.000 1.260 260 F CB 0.301 39.295 39.000 -0.009 0.000 1.095 260 F HN 0.261 nan 8.300 nan 0.000 0.573 261 G N 2.854 111.475 108.800 -0.299 0.000 2.179 261 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.260 261 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.260 261 G C 0.186 174.993 174.900 -0.156 0.000 0.977 261 G CA 0.395 45.451 45.100 -0.074 0.000 0.641 261 G HN 0.836 nan 8.290 nan 0.000 0.533 262 N N -0.823 117.644 118.700 -0.387 0.000 2.697 262 N HA 0.394 5.134 4.740 -0.000 0.000 0.253 262 N C 0.429 175.860 175.510 -0.131 0.000 1.604 262 N CA -0.602 52.346 53.050 -0.171 0.000 0.772 262 N CB -0.111 38.301 38.487 -0.124 0.000 1.267 262 N HN 0.292 nan 8.380 nan 0.000 0.510 263 W N 0.491 121.867 121.300 0.126 0.000 2.905 263 W HA 0.202 4.862 4.660 -0.000 0.000 0.251 263 W C 1.750 178.300 176.519 0.052 0.000 1.305 263 W CA -0.289 57.101 57.345 0.074 0.000 1.465 263 W CB 0.435 29.886 29.460 -0.015 0.000 1.122 263 W HN 0.309 nan 8.180 nan 0.000 0.659 264 E N 1.248 121.595 120.200 0.244 0.000 2.035 264 E HA -0.234 4.116 4.350 -0.000 0.000 0.204 264 E C -0.320 176.364 176.600 0.140 0.000 1.025 264 E CA 1.795 58.294 56.400 0.164 0.000 0.835 264 E CB -2.059 27.716 29.700 0.125 0.000 0.764 264 E HN 0.213 nan 8.360 nan 0.000 0.457 265 P HA -0.084 nan 4.420 nan 0.000 0.233 265 P C 1.238 178.525 177.300 -0.021 0.000 1.167 265 P CA 0.898 64.082 63.100 0.141 0.000 0.770 265 P CB 0.104 31.964 31.700 0.266 0.000 0.837 266 E N 1.369 121.498 120.200 -0.118 0.000 2.152 266 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 266 E C 1.663 178.217 176.600 -0.076 0.000 0.983 266 E CA 0.939 57.105 56.400 -0.390 0.000 0.818 266 E CB -0.015 29.613 29.700 -0.119 0.000 0.758 266 E HN 0.284 nan 8.360 nan 0.000 0.467 267 K N 0.821 121.244 120.400 0.038 0.000 1.987 267 K HA -0.152 4.168 4.320 -0.000 0.000 0.216 267 K C -0.463 176.183 176.600 0.076 0.000 1.051 267 K CA 1.988 58.318 56.287 0.071 0.000 0.942 267 K CB -1.269 31.276 32.500 0.074 0.000 0.722 267 K HN 0.217 nan 8.250 nan 0.000 0.444 268 P HA -0.156 nan 4.420 nan 0.000 0.219 268 P C 1.303 178.639 177.300 0.060 0.000 1.146 268 P CA 1.461 64.593 63.100 0.053 0.000 0.808 268 P CB -0.066 31.659 31.700 0.043 0.000 0.779 269 I N 0.684 121.284 120.570 0.050 0.000 2.235 269 I HA -0.168 4.002 4.170 -0.000 0.000 0.241 269 I C 3.008 179.248 176.117 0.205 0.000 1.085 269 I CA 1.200 62.560 61.300 0.100 0.000 1.378 269 I CB -0.582 37.422 38.000 0.007 0.000 1.076 269 I HN -0.063 nan 8.210 nan 0.000 0.415 270 R N 0.902 121.516 120.500 0.190 0.000 2.096 270 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 270 R C 1.426 177.984 176.300 0.429 0.000 1.127 270 R CA 1.747 58.017 56.100 0.284 0.000 0.968 270 R CB -0.776 29.732 30.300 0.345 0.000 0.861 270 R HN 0.195 nan 8.270 nan 0.000 0.440 271 D N 1.544 122.137 120.400 0.321 0.000 2.265 271 D HA -0.168 4.472 4.640 -0.000 0.000 0.208 271 D C 1.452 177.755 176.300 0.005 0.000 0.977 271 D CA 1.483 55.597 54.000 0.190 0.000 0.871 271 D CB -0.081 40.794 40.800 0.125 0.000 0.925 271 D HN 0.675 nan 8.370 nan 0.000 0.485 272 Q N -0.880 118.919 119.800 -0.001 0.000 2.247 272 Q HA 0.008 4.348 4.340 -0.000 0.000 0.205 272 Q C -0.203 175.583 176.000 -0.356 0.000 0.896 272 Q CA 0.179 55.867 55.803 -0.191 0.000 0.950 272 Q CB 0.009 28.583 28.738 -0.273 0.000 1.054 272 Q HN 0.313 nan 8.270 nan 0.000 0.482 273 Y N 0.268 120.588 120.300 0.033 0.000 2.696 273 Y HA 0.271 4.821 4.550 -0.000 0.000 0.255 273 Y C 1.026 176.909 175.900 -0.027 0.000 1.103 273 Y CA -0.535 57.544 58.100 -0.034 0.000 1.126 273 Y CB 0.838 39.092 38.460 -0.342 0.000 1.197 273 Y HN 0.133 nan 8.280 nan 0.000 0.574 274 Q N -0.037 119.744 119.800 -0.032 0.000 2.226 274 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 274 Q C 1.747 177.751 176.000 0.006 0.000 0.975 274 Q CA 1.467 57.123 55.803 -0.244 0.000 0.866 274 Q CB -0.173 28.233 28.738 -0.553 0.000 0.915 274 Q HN 0.718 nan 8.270 nan 0.000 0.440 275 H N -1.359 117.773 119.070 0.103 0.000 2.560 275 H HA -0.073 4.482 4.556 -0.000 0.000 0.283 275 H C 1.098 176.494 175.328 0.113 0.000 1.028 275 H CA 0.552 56.638 56.048 0.064 0.000 1.221 275 H CB -0.494 29.273 29.762 0.009 0.000 1.363 275 H HN 0.222 nan 8.280 nan 0.000 0.594 276 F N 1.570 121.393 119.950 -0.211 0.000 2.546 276 F HA 0.080 4.607 4.527 -0.000 0.000 0.298 276 F C 1.526 177.353 175.800 0.046 0.000 1.120 276 F CA -0.190 57.807 58.000 -0.005 0.000 1.456 276 F CB -0.248 38.864 39.000 0.186 0.000 1.088 276 F HN 0.108 nan 8.300 nan 0.000 0.572 277 I N 1.033 121.684 120.570 0.135 0.000 2.919 277 I HA -0.147 4.022 4.170 -0.000 0.000 0.303 277 I C -0.131 175.986 176.117 0.001 0.000 1.221 277 I CA 0.028 61.361 61.300 0.056 0.000 1.444 277 I CB 0.498 38.506 38.000 0.014 0.000 1.331 277 I HN -0.362 nan 8.210 nan 0.000 0.572 278 V N 8.101 128.002 119.914 -0.022 0.000 2.370 278 V HA 0.116 4.236 4.120 -0.000 0.000 0.257 278 V C -0.047 175.919 176.094 -0.213 0.000 1.064 278 V CA -0.309 61.930 62.300 -0.102 0.000 0.975 278 V CB 0.136 31.845 31.823 -0.189 0.000 1.067 278 V HN 0.831 nan 8.190 nan 0.000 0.485 279 D N 2.360 122.645 120.400 -0.191 0.000 2.616 279 D HA 0.316 4.956 4.640 -0.000 0.000 0.260 279 D C 0.836 177.030 176.300 -0.177 0.000 1.158 279 D CA -0.823 53.072 54.000 -0.175 0.000 1.085 279 D CB 0.922 41.642 40.800 -0.133 0.000 1.222 279 D HN 0.270 nan 8.370 nan 0.000 0.626 280 E N -0.837 119.282 120.200 -0.135 0.000 2.072 280 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 280 E C 1.928 178.459 176.600 -0.115 0.000 0.985 280 E CA 0.565 56.899 56.400 -0.109 0.000 0.801 280 E CB -0.018 29.635 29.700 -0.079 0.000 0.750 280 E HN 0.376 nan 8.360 nan 0.000 0.452 281 R N 1.723 122.145 120.500 -0.130 0.000 2.094 281 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 281 R C 2.019 178.202 176.300 -0.194 0.000 1.137 281 R CA 1.996 58.013 56.100 -0.137 0.000 0.943 281 R CB -0.021 30.196 30.300 -0.137 0.000 0.850 281 R HN 0.026 nan 8.270 nan 0.000 0.433 282 K N -0.415 119.790 120.400 -0.325 0.000 2.097 282 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 282 K C 2.096 178.496 176.600 -0.334 0.000 1.049 282 K CA 1.375 57.292 56.287 -0.615 0.000 0.933 282 K CB -0.072 31.708 32.500 -1.200 0.000 0.717 282 K HN 0.211 nan 8.250 nan 0.000 0.442 283 M N 0.258 119.774 119.600 -0.141 0.000 2.394 283 M HA 0.017 4.496 4.480 -0.000 0.000 0.264 283 M C 2.200 178.520 176.300 0.034 0.000 1.073 283 M CA 0.920 56.240 55.300 0.034 0.000 1.111 283 M CB -0.762 31.838 32.600 -0.001 0.000 1.401 283 M HN 0.158 nan 8.290 nan 0.000 0.448 284 A N 0.001 122.809 122.820 -0.019 0.000 2.014 284 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 284 A C 2.152 179.747 177.584 0.018 0.000 1.163 284 A CA 0.782 52.817 52.037 -0.002 0.000 0.652 284 A CB -0.658 18.326 19.000 -0.026 0.000 0.808 284 A HN 0.467 nan 8.150 nan 0.000 0.449 285 L N 0.643 121.874 121.223 0.013 0.000 2.465 285 L HA -0.011 4.329 4.340 -0.000 0.000 0.224 285 L C 1.589 178.520 176.870 0.101 0.000 1.145 285 L CA 0.690 55.557 54.840 0.044 0.000 0.834 285 L CB -0.852 41.223 42.059 0.027 0.000 0.944 285 L HN 0.543 nan 8.230 nan 0.000 0.451 286 T N -3.465 111.167 114.554 0.131 0.000 2.816 286 T HA 0.031 4.381 4.350 -0.000 0.000 0.282 286 T C 0.551 175.319 174.700 0.114 0.000 0.993 286 T CA -0.655 61.535 62.100 0.150 0.000 0.994 286 T CB 0.920 69.899 68.868 0.185 0.000 1.025 286 T HN -0.033 nan 8.240 nan 0.000 0.529 287 N N 1.254 120.025 118.700 0.118 0.000 3.243 287 N HA 0.007 4.746 4.740 -0.000 0.000 0.310 287 N C 0.467 176.053 175.510 0.127 0.000 1.313 287 N CA 0.052 53.168 53.050 0.110 0.000 1.204 287 N CB -1.666 36.887 38.487 0.109 0.000 1.483 287 N HN 0.786 nan 8.380 nan 0.000 0.553 288 N N -0.854 117.913 118.700 0.112 0.000 2.714 288 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 288 N C 0.186 175.782 175.510 0.144 0.000 1.117 288 N CA 0.957 54.074 53.050 0.111 0.000 0.719 288 N CB -1.342 37.207 38.487 0.103 0.000 1.081 288 N HN 0.527 nan 8.380 nan 0.000 0.557 289 G N -0.768 108.126 108.800 0.157 0.000 2.732 289 G HA2 0.317 4.277 3.960 -0.000 0.000 0.244 289 G HA3 0.317 4.277 3.960 -0.000 0.000 0.244 289 G C 0.112 175.090 174.900 0.130 0.000 1.226 289 G CA 0.184 45.392 45.100 0.180 0.000 0.860 289 G HN 0.414 nan 8.290 nan 0.000 0.583 290 V N 0.422 120.388 119.914 0.088 0.000 2.837 290 V HA 0.772 4.891 4.120 -0.000 0.000 0.310 290 V C -0.801 175.367 176.094 0.124 0.000 1.059 290 V CA -0.844 61.438 62.300 -0.029 0.000 1.004 290 V CB 1.499 33.113 31.823 -0.348 0.000 1.045 290 V HN 0.592 nan 8.190 nan 0.000 0.465 291 F N 4.334 124.275 119.950 -0.016 0.000 2.565 291 F HA 0.792 5.318 4.527 -0.000 0.000 0.313 291 F C -0.243 175.618 175.800 0.102 0.000 1.091 291 F CA 0.043 58.077 58.000 0.057 0.000 0.915 291 F CB 2.066 41.104 39.000 0.064 0.000 1.208 291 F HN 0.562 nan 8.300 nan 0.000 0.453 292 S N 3.339 118.472 115.700 -0.945 0.000 2.656 292 S HA 0.562 5.032 4.470 -0.000 0.000 0.273 292 S C -2.265 171.891 174.600 -0.741 0.000 1.168 292 S CA -0.431 57.412 58.200 -0.595 0.000 0.817 292 S CB 1.411 64.650 63.200 0.066 0.000 1.146 292 S HN 0.969 nan 8.310 nan 0.000 0.475 293 H N 0.290 119.118 119.070 -0.403 0.000 3.085 293 H HA 0.243 4.799 4.556 -0.000 0.000 0.356 293 H C 1.091 176.322 175.328 -0.163 0.000 1.178 293 H CA 0.083 55.863 56.048 -0.447 0.000 1.214 293 H CB 1.288 30.869 29.762 -0.302 0.000 1.881 293 H HN 0.911 nan 8.280 nan 0.000 0.538 294 C N 3.532 122.572 119.300 -0.433 0.000 2.419 294 C HA 0.214 4.674 4.460 -0.000 0.000 0.281 294 C C 1.109 176.168 174.990 0.115 0.000 1.336 294 C CA 0.155 59.122 59.018 -0.086 0.000 1.770 294 C CB -1.476 26.165 27.740 -0.165 0.000 1.929 294 C HN 0.678 nan 8.230 nan 0.000 0.509 295 L N -1.483 119.993 121.223 0.422 0.000 0.585 295 L HA -0.071 4.269 4.340 -0.000 0.000 0.356 295 L C -2.264 174.729 176.870 0.206 0.000 1.004 295 L CA -0.013 55.002 54.840 0.292 0.000 1.223 295 L CB -1.217 40.929 42.059 0.145 0.000 0.012 295 L HN 0.142 nan 8.230 nan 0.000 0.091 296 P HA 0.220 nan 4.420 nan 0.000 0.267 296 P C -0.880 176.422 177.300 0.004 0.000 1.205 296 P CA -0.073 63.073 63.100 0.077 0.000 0.765 296 P CB 1.195 32.935 31.700 0.066 0.000 0.828 297 L N 4.207 125.355 121.223 -0.126 0.000 2.329 297 L HA 0.476 4.816 4.340 -0.000 0.000 0.279 297 L C 0.072 176.829 176.870 -0.190 0.000 1.014 297 L CA -1.032 53.604 54.840 -0.339 0.000 0.814 297 L CB 1.481 43.237 42.059 -0.505 0.000 1.257 297 L HN 0.269 nan 8.230 nan 0.000 0.424 298 R N 4.530 124.913 120.500 -0.194 0.000 2.202 298 R HA 0.366 4.706 4.340 -0.000 0.000 0.334 298 R C -0.537 175.686 176.300 -0.128 0.000 1.036 298 R CA -0.489 55.521 56.100 -0.150 0.000 0.878 298 R CB 0.845 31.027 30.300 -0.197 0.000 1.067 298 R HN 0.583 nan 8.270 nan 0.000 0.457 299 R N 2.376 122.820 120.500 -0.094 0.000 2.590 299 R HA 0.023 4.363 4.340 -0.000 0.000 0.274 299 R C 0.207 176.467 176.300 -0.066 0.000 1.061 299 R CA -0.137 55.920 56.100 -0.072 0.000 1.081 299 R CB 0.351 30.619 30.300 -0.054 0.000 0.984 299 R HN 0.683 nan 8.270 nan 0.000 0.448 300 N N -0.631 118.034 118.700 -0.060 0.000 2.776 300 N HA -0.162 4.578 4.740 -0.000 0.000 0.250 300 N C -1.054 174.434 175.510 -0.036 0.000 1.112 300 N CA 0.945 53.966 53.050 -0.049 0.000 0.733 300 N CB -1.068 37.392 38.487 -0.045 0.000 1.097 300 N HN 0.210 nan 8.380 nan 0.000 0.558 304 T N -0.662 113.814 114.554 -0.129 0.000 2.828 304 T HA 0.392 4.741 4.350 -0.000 0.000 0.290 304 T C 0.427 175.077 174.700 -0.082 0.000 1.019 304 T CA 0.477 62.520 62.100 -0.095 0.000 1.031 304 T CB 0.525 69.335 68.868 -0.097 0.000 1.001 304 T HN 0.452 nan 8.240 nan 0.000 0.531 305 D N 1.160 121.525 120.400 -0.059 0.000 2.123 305 D HA -0.085 4.555 4.640 -0.000 0.000 0.196 305 D C 2.386 178.660 176.300 -0.042 0.000 0.992 305 D CA 1.744 55.718 54.000 -0.043 0.000 0.833 305 D CB -0.877 39.902 40.800 -0.035 0.000 0.954 305 D HN 0.761 nan 8.370 nan 0.000 0.455 306 A N 0.576 123.364 122.820 -0.052 0.000 1.940 306 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 306 A C 2.530 180.079 177.584 -0.057 0.000 1.176 306 A CA 1.373 53.381 52.037 -0.049 0.000 0.631 306 A CB -0.674 18.294 19.000 -0.054 0.000 0.814 306 A HN 0.173 nan 8.150 nan 0.000 0.446 307 V N -0.437 119.418 119.914 -0.098 0.000 2.346 307 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 307 V C 2.643 178.707 176.094 -0.049 0.000 1.037 307 V CA 1.771 63.988 62.300 -0.139 0.000 1.029 307 V CB -0.561 31.063 31.823 -0.333 0.000 0.663 307 V HN 0.486 nan 8.190 nan 0.000 0.454 308 M N -0.010 119.580 119.600 -0.017 0.000 2.108 308 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 308 M C 1.784 178.120 176.300 0.061 0.000 1.066 308 M CA 1.694 57.040 55.300 0.078 0.000 1.107 308 M CB -1.210 31.420 32.600 0.050 0.000 1.356 308 M HN 0.378 nan 8.290 nan 0.000 0.406 309 D N -0.155 120.259 120.400 0.023 0.000 2.363 309 D HA 0.002 4.642 4.640 -0.000 0.000 0.220 309 D C 0.887 177.200 176.300 0.022 0.000 0.994 309 D CA 0.154 54.165 54.000 0.019 0.000 0.890 309 D CB -0.018 40.784 40.800 0.004 0.000 0.906 309 D HN 0.223 nan 8.370 nan 0.000 0.530 310 S N 1.952 117.666 115.700 0.023 0.000 2.568 310 S HA 0.035 4.505 4.470 -0.000 0.000 0.282 310 S C -1.258 173.364 174.600 0.037 0.000 1.338 310 S CA -1.034 57.180 58.200 0.024 0.000 1.045 310 S CB 1.339 64.550 63.200 0.018 0.000 0.873 310 S HN -0.072 nan 8.310 nan 0.000 0.516 311 P HA -0.035 nan 4.420 nan 0.000 0.230 311 P C 0.440 177.757 177.300 0.028 0.000 1.158 311 P CA 0.935 64.053 63.100 0.029 0.000 0.769 311 P CB -0.210 31.507 31.700 0.027 0.000 0.807 312 N N -1.130 117.591 118.700 0.035 0.000 2.467 312 N HA 0.001 4.741 4.740 -0.000 0.000 0.184 312 N C 0.243 175.775 175.510 0.037 0.000 1.106 312 N CA -0.286 52.777 53.050 0.022 0.000 0.892 312 N CB -0.001 38.517 38.487 0.051 0.000 0.969 312 N HN 0.130 nan 8.380 nan 0.000 0.454 313 C N 2.090 121.444 119.300 0.090 0.000 2.464 313 C HA 0.270 4.730 4.460 -0.000 0.000 0.370 313 C C 1.428 176.447 174.990 0.048 0.000 1.267 313 C CA -0.745 58.366 59.018 0.155 0.000 1.781 313 C CB -1.380 26.492 27.740 0.221 0.000 2.431 313 C HN 0.388 nan 8.230 nan 0.000 0.556 314 I N 4.171 124.737 120.570 -0.007 0.000 3.889 314 I HA 0.327 4.496 4.170 -0.000 0.000 0.332 314 I C 1.562 177.681 176.117 0.003 0.000 1.493 314 I CA 0.153 61.434 61.300 -0.032 0.000 1.158 314 I CB -0.423 37.513 38.000 -0.106 0.000 1.117 314 I HN 0.590 nan 8.210 nan 0.000 0.411 315 A N 2.247 125.078 122.820 0.019 0.000 1.908 315 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 315 A C 2.155 179.764 177.584 0.043 0.000 1.181 315 A CA 1.719 53.777 52.037 0.035 0.000 0.627 315 A CB -0.445 18.582 19.000 0.046 0.000 0.818 315 A HN 0.489 nan 8.150 nan 0.000 0.445 316 I N 0.488 121.081 120.570 0.038 0.000 2.394 316 I HA -0.164 4.006 4.170 -0.000 0.000 0.251 316 I C 1.592 177.727 176.117 0.029 0.000 1.136 316 I CA 1.268 62.587 61.300 0.032 0.000 1.425 316 I CB -1.542 36.475 38.000 0.029 0.000 1.079 316 I HN 0.303 nan 8.210 nan 0.000 0.425 317 D N 0.638 121.055 120.400 0.028 0.000 2.123 317 D HA -0.197 4.443 4.640 -0.000 0.000 0.200 317 D C 2.049 178.369 176.300 0.034 0.000 0.976 317 D CA 1.037 55.056 54.000 0.032 0.000 0.831 317 D CB 0.002 40.816 40.800 0.025 0.000 0.974 317 D HN 0.488 nan 8.370 nan 0.000 0.469 318 E N 1.068 121.289 120.200 0.036 0.000 2.077 318 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 318 E C 2.018 178.635 176.600 0.028 0.000 0.989 318 E CA 1.216 57.644 56.400 0.047 0.000 0.800 318 E CB 0.004 29.760 29.700 0.093 0.000 0.746 318 E HN 0.130 nan 8.360 nan 0.000 0.452 319 A N 1.148 123.984 122.820 0.026 0.000 1.933 319 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 319 A C 2.129 179.695 177.584 -0.030 0.000 1.175 319 A CA 1.765 53.807 52.037 0.009 0.000 0.628 319 A CB -0.667 18.346 19.000 0.021 0.000 0.814 319 A HN 0.520 nan 8.150 nan 0.000 0.444 320 E N 0.004 120.188 120.200 -0.026 0.000 2.047 320 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 320 E C 1.410 177.905 176.600 -0.174 0.000 0.987 320 E CA 1.247 57.602 56.400 -0.076 0.000 0.799 320 E CB -0.197 29.506 29.700 0.005 0.000 0.752 320 E HN 0.548 nan 8.360 nan 0.000 0.449 321 N N 0.817 119.493 118.700 -0.039 0.000 2.443 321 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 321 N C 1.588 177.037 175.510 -0.102 0.000 1.037 321 N CA 0.487 53.543 53.050 0.010 0.000 0.896 321 N CB -0.232 38.305 38.487 0.083 0.000 0.959 321 N HN 0.151 nan 8.380 nan 0.000 0.442 322 R N 0.828 121.254 120.500 -0.125 0.000 2.096 322 R HA -0.109 4.231 4.340 -0.000 0.000 0.240 322 R C 2.070 178.215 176.300 -0.259 0.000 1.139 322 R CA 0.611 56.624 56.100 -0.144 0.000 0.952 322 R CB -1.138 29.104 30.300 -0.096 0.000 0.854 322 R HN 0.266 nan 8.270 nan 0.000 0.436 323 L N 1.010 122.030 121.223 -0.339 0.000 2.012 323 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 323 L C 2.256 178.906 176.870 -0.367 0.000 1.073 323 L CA 1.968 56.562 54.840 -0.411 0.000 0.748 323 L CB -0.802 40.976 42.059 -0.469 0.000 0.891 323 L HN 0.211 nan 8.230 nan 0.000 0.431 324 H N -1.282 117.731 119.070 -0.095 0.000 2.326 324 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 324 H C 2.516 177.826 175.328 -0.029 0.000 1.081 324 H CA 1.627 57.653 56.048 -0.037 0.000 1.334 324 H CB -0.797 28.978 29.762 0.023 0.000 1.385 324 H HN 0.287 nan 8.280 nan 0.000 0.504 325 V N 1.467 121.398 119.914 0.028 0.000 2.407 325 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 325 V C 2.253 178.254 176.094 -0.155 0.000 1.055 325 V CA 1.798 64.072 62.300 -0.044 0.000 1.049 325 V CB -0.351 31.437 31.823 -0.059 0.000 0.662 325 V HN 0.441 nan 8.190 nan 0.000 0.455 326 Q N -0.924 118.719 119.800 -0.262 0.000 2.245 326 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 326 Q C 2.221 178.061 176.000 -0.267 0.000 0.955 326 Q CA 0.909 56.477 55.803 -0.392 0.000 0.870 326 Q CB -0.078 28.125 28.738 -0.892 0.000 0.945 326 Q HN 0.572 nan 8.270 nan 0.000 0.461 327 K N 0.544 120.806 120.400 -0.230 0.000 2.155 327 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 327 K C 2.026 178.629 176.600 0.006 0.000 1.052 327 K CA 1.005 57.138 56.287 -0.256 0.000 0.948 327 K CB -0.029 32.124 32.500 -0.579 0.000 0.728 327 K HN 0.116 nan 8.250 nan 0.000 0.448 328 A N 1.190 124.114 122.820 0.173 0.000 1.930 328 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 328 A C 2.042 179.666 177.584 0.067 0.000 1.175 328 A CA 1.097 53.291 52.037 0.262 0.000 0.627 328 A CB -0.435 18.649 19.000 0.140 0.000 0.815 328 A HN 0.143 nan 8.150 nan 0.000 0.443 329 I N -0.786 119.725 120.570 -0.098 0.000 2.233 329 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 329 I C 2.729 178.845 176.117 -0.002 0.000 1.093 329 I CA 1.392 62.571 61.300 -0.202 0.000 1.380 329 I CB -0.372 37.318 38.000 -0.516 0.000 1.067 329 I HN 0.322 nan 8.210 nan 0.000 0.413 330 M N 0.525 120.148 119.600 0.040 0.000 2.086 330 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 330 M C 2.640 179.007 176.300 0.111 0.000 1.067 330 M CA 2.078 57.439 55.300 0.101 0.000 1.116 330 M CB -0.647 32.016 32.600 0.105 0.000 1.348 330 M HN 0.312 nan 8.290 nan 0.000 0.407 331 A N 0.531 123.428 122.820 0.128 0.000 1.917 331 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 331 A C 2.348 180.020 177.584 0.147 0.000 1.182 331 A CA 2.140 54.280 52.037 0.171 0.000 0.633 331 A CB -0.934 18.258 19.000 0.320 0.000 0.819 331 A HN 0.544 nan 8.150 nan 0.000 0.448 332 A N -0.912 121.998 122.820 0.151 0.000 2.014 332 A HA 0.175 4.495 4.320 -0.000 0.000 0.218 332 A C 2.029 179.718 177.584 0.174 0.000 1.163 332 A CA 1.178 53.315 52.037 0.166 0.000 0.652 332 A CB -0.384 18.749 19.000 0.221 0.000 0.808 332 A HN 0.468 nan 8.150 nan 0.000 0.449 333 L N -0.049 121.278 121.223 0.173 0.000 2.375 333 L HA 0.041 4.381 4.340 -0.000 0.000 0.215 333 L C 1.213 178.147 176.870 0.107 0.000 1.108 333 L CA 0.114 55.052 54.840 0.162 0.000 0.830 333 L CB -0.337 41.838 42.059 0.194 0.000 0.959 333 L HN 0.374 nan 8.230 nan 0.000 0.457 334 V N 0.000 119.974 119.914 0.100 0.000 2.409 334 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 334 V CA 0.000 62.347 62.300 0.079 0.000 1.235 334 V CB 0.000 31.871 31.823 0.080 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556