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 3m5d_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKHFLNTQDW SRAELDALLT QAALFKRNKL GSELKGKSIA LVFFNPSMRT DATA SEQUENCE RTSFELGAFQ LGGHAVVLQP GKDAWPIEFN LGTVMDGDTE EHIAEVARVL DATA SEQUENCE GRYVDLIGVR AFPKFVDWSK DREDQVLKSF AKYSPVPVIN METITHPCQE DATA SEQUENCE LAHALALQEH FGTPDLRGKK YVLTWTYHPK PLNTAVANSA LTIATRMGMD DATA SEQUENCE VTLLCPTPDY ILDERYMDWA AQNVAESGGS LQVSHDIDSA YAGADVVYAK DATA SEQUENCE SWGALPFFGN WEPEKPIRDQ YQHFIVDERK MALTNNGVFS HCLPLRRNVR 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 0.000 176.693 176.870 -0.294 0.000 1.165 3 L CA 0.000 54.740 54.840 -0.166 0.000 0.813 3 L CB 0.000 41.969 42.059 -0.150 0.000 0.961 4 K N 3.746 123.978 120.400 -0.280 0.000 2.201 4 K HA 0.660 4.980 4.320 -0.000 0.000 0.278 4 K C -0.866 175.589 176.600 -0.242 0.000 1.027 4 K CA -0.205 55.933 56.287 -0.249 0.000 0.909 4 K CB 0.582 32.956 32.500 -0.210 0.000 1.062 4 K HN 0.613 nan 8.250 nan 0.000 0.465 5 H N 2.074 121.259 119.070 0.192 0.000 2.754 5 H HA 0.347 4.903 4.556 -0.000 0.000 0.352 5 H C -1.118 174.561 175.328 0.584 0.000 1.213 5 H CA -0.702 55.532 56.048 0.311 0.000 1.244 5 H CB 1.230 31.118 29.762 0.211 0.000 1.843 5 H HN 0.485 nan 8.280 nan 0.000 0.587 6 F N 2.413 122.656 119.950 0.489 0.000 2.453 6 F HA 0.261 4.788 4.527 -0.000 0.000 0.358 6 F C -0.193 175.743 175.800 0.226 0.000 1.129 6 F CA -0.332 57.885 58.000 0.361 0.000 1.200 6 F CB -0.300 38.777 39.000 0.128 0.000 1.431 6 F HN 0.307 nan 8.300 nan 0.000 0.503 7 L N 2.237 123.441 121.223 -0.032 0.000 2.425 7 L HA 0.320 4.660 4.340 -0.000 0.000 0.215 7 L C 0.129 176.873 176.870 -0.209 0.000 1.065 7 L CA 0.238 55.035 54.840 -0.071 0.000 0.842 7 L CB -0.037 42.047 42.059 0.042 0.000 1.033 7 L HN 0.318 nan 8.230 nan 0.000 0.474 8 N N -1.246 117.256 118.700 -0.329 0.000 2.555 8 N HA 0.085 4.825 4.740 -0.000 0.000 0.265 8 N C 0.434 175.712 175.510 -0.388 0.000 1.135 8 N CA 0.288 53.164 53.050 -0.290 0.000 0.925 8 N CB 1.931 40.390 38.487 -0.047 0.000 1.662 8 N HN -0.127 nan 8.380 nan 0.000 0.489 9 T N -1.360 112.982 114.554 -0.352 0.000 2.915 9 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 9 T C 1.487 176.124 174.700 -0.106 0.000 1.071 9 T CA 1.241 63.208 62.100 -0.222 0.000 1.132 9 T CB 0.113 68.926 68.868 -0.091 0.000 0.878 9 T HN 0.416 nan 8.240 nan 0.000 0.479 10 Q N 1.447 121.088 119.800 -0.265 0.000 2.297 10 Q HA -0.120 4.220 4.340 -0.000 0.000 0.208 10 Q C 1.467 177.313 176.000 -0.255 0.000 0.981 10 Q CA 1.512 57.051 55.803 -0.440 0.000 0.876 10 Q CB -0.522 27.495 28.738 -1.201 0.000 0.921 10 Q HN 0.538 nan 8.270 nan 0.000 0.446 11 D N -1.439 118.922 120.400 -0.065 0.000 2.347 11 D HA -0.045 4.594 4.640 -0.000 0.000 0.215 11 D C -0.555 175.836 176.300 0.153 0.000 0.976 11 D CA 0.365 54.400 54.000 0.059 0.000 0.884 11 D CB 0.045 40.933 40.800 0.146 0.000 0.915 11 D HN 0.208 nan 8.370 nan 0.000 0.526 12 W N 1.357 122.608 121.300 -0.081 0.000 2.578 12 W HA 0.328 4.987 4.660 -0.000 0.000 0.346 12 W C 0.817 177.317 176.519 -0.032 0.000 1.075 12 W CA -1.167 56.169 57.345 -0.016 0.000 1.233 12 W CB 0.587 30.084 29.460 0.061 0.000 1.358 12 W HN -0.322 nan 8.180 nan 0.000 0.574 13 S N 1.332 117.132 115.700 0.167 0.000 2.608 13 S HA 0.175 4.645 4.470 -0.000 0.000 0.261 13 S C 1.250 175.922 174.600 0.120 0.000 1.314 13 S CA -0.330 57.923 58.200 0.088 0.000 0.992 13 S CB 1.272 64.496 63.200 0.039 0.000 0.935 13 S HN 0.514 nan 8.310 nan 0.000 0.564 14 R N 1.254 121.794 120.500 0.066 0.000 2.096 14 R HA 0.022 4.362 4.340 -0.000 0.000 0.235 14 R C 2.332 178.672 176.300 0.066 0.000 1.127 14 R CA 1.986 58.120 56.100 0.057 0.000 0.968 14 R CB -1.550 28.766 30.300 0.027 0.000 0.861 14 R HN 0.840 nan 8.270 nan 0.000 0.440 15 A N 0.565 123.421 122.820 0.060 0.000 1.902 15 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 15 A C 1.976 179.615 177.584 0.092 0.000 1.181 15 A CA 1.724 53.795 52.037 0.056 0.000 0.623 15 A CB -0.477 18.546 19.000 0.037 0.000 0.818 15 A HN 0.549 nan 8.150 nan 0.000 0.443 16 E N -0.139 120.150 120.200 0.148 0.000 2.106 16 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 16 E C 1.937 178.695 176.600 0.263 0.000 0.984 16 E CA 1.001 57.555 56.400 0.257 0.000 0.806 16 E CB -0.270 29.673 29.700 0.405 0.000 0.750 16 E HN 0.616 nan 8.360 nan 0.000 0.458 17 L N 1.215 122.565 121.223 0.213 0.000 2.056 17 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 17 L C 1.924 178.827 176.870 0.054 0.000 1.078 17 L CA 0.895 55.801 54.840 0.111 0.000 0.749 17 L CB -0.361 41.750 42.059 0.088 0.000 0.901 17 L HN 0.085 nan 8.230 nan 0.000 0.433 18 D N 0.312 120.744 120.400 0.053 0.000 2.144 18 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 18 D C 2.207 178.518 176.300 0.018 0.000 0.984 18 D CA 1.450 55.465 54.000 0.025 0.000 0.834 18 D CB 0.041 40.854 40.800 0.021 0.000 0.955 18 D HN 0.305 nan 8.370 nan 0.000 0.465 19 A N 0.606 123.449 122.820 0.038 0.000 1.930 19 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 19 A C 2.382 179.970 177.584 0.006 0.000 1.175 19 A CA 0.691 52.743 52.037 0.025 0.000 0.627 19 A CB -0.649 18.383 19.000 0.054 0.000 0.815 19 A HN 0.177 nan 8.150 nan 0.000 0.443 20 L N -0.665 120.566 121.223 0.013 0.000 1.994 20 L HA -0.188 4.151 4.340 -0.000 0.000 0.208 20 L C 2.595 179.438 176.870 -0.045 0.000 1.071 20 L CA 1.250 56.066 54.840 -0.039 0.000 0.745 20 L CB -0.574 41.412 42.059 -0.121 0.000 0.892 20 L HN 0.380 nan 8.230 nan 0.000 0.431 21 L N -0.873 120.330 121.223 -0.033 0.000 2.042 21 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 21 L C 2.585 179.437 176.870 -0.030 0.000 1.076 21 L CA 1.547 56.371 54.840 -0.027 0.000 0.749 21 L CB -0.805 41.243 42.059 -0.018 0.000 0.893 21 L HN 0.286 nan 8.230 nan 0.000 0.432 22 T N -1.544 112.989 114.554 -0.036 0.000 2.777 22 T HA -0.230 4.120 4.350 -0.000 0.000 0.266 22 T C 1.830 176.477 174.700 -0.089 0.000 1.040 22 T CA 1.264 63.333 62.100 -0.052 0.000 1.141 22 T CB -0.090 68.751 68.868 -0.046 0.000 0.868 22 T HN 0.192 nan 8.240 nan 0.000 0.444 23 Q N 1.267 121.004 119.800 -0.104 0.000 2.224 23 Q HA 0.125 4.465 4.340 -0.000 0.000 0.203 23 Q C 2.165 178.065 176.000 -0.167 0.000 0.970 23 Q CA 1.524 57.204 55.803 -0.206 0.000 0.865 23 Q CB -0.580 28.049 28.738 -0.182 0.000 0.922 23 Q HN 0.493 nan 8.270 nan 0.000 0.445 24 A N 0.099 122.905 122.820 -0.024 0.000 1.898 24 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 24 A C 2.266 179.866 177.584 0.026 0.000 1.181 24 A CA 1.599 53.687 52.037 0.085 0.000 0.620 24 A CB -1.039 17.997 19.000 0.061 0.000 0.819 24 A HN 0.494 nan 8.150 nan 0.000 0.442 25 A N -0.416 122.379 122.820 -0.041 0.000 1.930 25 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 25 A C 2.193 179.720 177.584 -0.095 0.000 1.175 25 A CA 1.418 53.410 52.037 -0.074 0.000 0.627 25 A CB -0.555 18.407 19.000 -0.062 0.000 0.815 25 A HN 0.548 nan 8.150 nan 0.000 0.443 26 L N -1.708 119.442 121.223 -0.123 0.000 2.027 26 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 26 L C 2.402 179.218 176.870 -0.090 0.000 1.074 26 L CA 1.523 56.269 54.840 -0.156 0.000 0.745 26 L CB -0.288 41.609 42.059 -0.270 0.000 0.898 26 L HN 0.492 nan 8.230 nan 0.000 0.433 27 F N 0.036 119.944 119.950 -0.071 0.000 2.269 27 F HA -0.246 4.281 4.527 -0.000 0.000 0.301 27 F C 2.571 178.294 175.800 -0.129 0.000 1.082 27 F CA 0.954 58.922 58.000 -0.054 0.000 1.360 27 F CB 0.018 39.019 39.000 0.001 0.000 1.041 27 F HN 0.075 nan 8.300 nan 0.000 0.512 28 K N 0.579 120.904 120.400 -0.126 0.000 2.288 28 K HA -0.094 4.226 4.320 -0.000 0.000 0.201 28 K C 1.940 178.411 176.600 -0.214 0.000 1.048 28 K CA 0.845 56.809 56.287 -0.537 0.000 0.956 28 K CB 0.108 32.194 32.500 -0.689 0.000 0.746 28 K HN 0.188 nan 8.250 nan 0.000 0.461 29 R N -0.241 120.200 120.500 -0.097 0.000 2.140 29 R HA 0.091 4.431 4.340 -0.000 0.000 0.213 29 R C -0.038 176.259 176.300 -0.006 0.000 1.059 29 R CA 0.513 56.583 56.100 -0.051 0.000 1.000 29 R CB 0.268 30.539 30.300 -0.049 0.000 0.910 29 R HN 0.091 nan 8.270 nan 0.000 0.455 30 N N 1.330 120.052 118.700 0.037 0.000 2.762 30 N HA 0.045 4.785 4.740 -0.000 0.000 0.252 30 N C 0.109 175.702 175.510 0.138 0.000 1.269 30 N CA -0.069 53.023 53.050 0.070 0.000 0.799 30 N CB 1.512 40.036 38.487 0.063 0.000 1.173 30 N HN 0.196 nan 8.380 nan 0.000 0.516 31 K N 0.126 120.580 120.400 0.090 0.000 2.147 31 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 31 K C 0.484 177.084 176.600 0.001 0.000 1.049 31 K CA 0.670 56.999 56.287 0.071 0.000 0.936 31 K CB 0.255 32.796 32.500 0.068 0.000 0.722 31 K HN 0.255 nan 8.250 nan 0.000 0.446 32 L N 1.430 122.655 121.223 0.003 0.000 2.326 32 L HA 0.373 4.713 4.340 -0.000 0.000 0.278 32 L C 0.506 177.375 176.870 -0.000 0.000 1.092 32 L CA -0.335 54.477 54.840 -0.047 0.000 0.810 32 L CB 1.465 43.492 42.059 -0.053 0.000 1.153 32 L HN 0.370 nan 8.230 nan 0.000 0.439 33 G N 0.339 109.118 108.800 -0.034 0.000 2.619 33 G HA2 0.414 4.374 3.960 -0.000 0.000 0.305 33 G HA3 0.414 4.374 3.960 -0.000 0.000 0.305 33 G C -0.544 174.351 174.900 -0.008 0.000 1.330 33 G CA 0.135 45.255 45.100 0.033 0.000 0.789 33 G HN 0.488 nan 8.290 nan 0.000 0.487 34 S N -1.432 114.287 115.700 0.032 0.000 2.952 34 S HA 0.222 4.692 4.470 -0.000 0.000 0.251 34 S C 0.696 175.320 174.600 0.039 0.000 1.021 34 S CA 0.071 58.280 58.200 0.015 0.000 1.067 34 S CB 0.981 64.190 63.200 0.014 0.000 1.002 34 S HN 0.397 nan 8.310 nan 0.000 0.574 35 E N 1.730 121.973 120.200 0.071 0.000 2.265 35 E HA 0.100 4.450 4.350 -0.000 0.000 0.196 35 E C 0.928 177.566 176.600 0.063 0.000 0.996 35 E CA 0.966 57.422 56.400 0.093 0.000 0.832 35 E CB -0.240 29.566 29.700 0.177 0.000 0.756 35 E HN 0.614 nan 8.360 nan 0.000 0.491 36 L N 0.114 121.357 121.223 0.034 0.000 3.168 36 L HA 0.231 4.571 4.340 -0.000 0.000 0.277 36 L C 0.241 177.132 176.870 0.034 0.000 1.245 36 L CA -0.467 54.396 54.840 0.038 0.000 1.035 36 L CB 0.264 42.342 42.059 0.031 0.000 1.399 36 L HN -0.106 nan 8.230 nan 0.000 0.580 37 K N 1.347 121.763 120.400 0.025 0.000 2.453 37 K HA 0.149 4.469 4.320 -0.000 0.000 0.280 37 K C 1.307 177.929 176.600 0.036 0.000 1.045 37 K CA 1.134 57.434 56.287 0.022 0.000 1.059 37 K CB 0.252 32.761 32.500 0.015 0.000 0.901 37 K HN 0.318 nan 8.250 nan 0.000 0.475 38 G N 3.170 111.996 108.800 0.043 0.000 2.184 38 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 38 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 38 G C -0.214 174.723 174.900 0.061 0.000 0.975 38 G CA 0.657 45.785 45.100 0.047 0.000 0.642 38 G HN 0.596 nan 8.290 nan 0.000 0.536 39 K N 0.152 120.594 120.400 0.070 0.000 2.168 39 K HA 0.738 5.058 4.320 -0.000 0.000 0.239 39 K C 0.268 176.932 176.600 0.106 0.000 0.999 39 K CA 0.018 56.354 56.287 0.082 0.000 0.900 39 K CB 1.663 34.207 32.500 0.074 0.000 1.111 39 K HN 0.491 nan 8.250 nan 0.000 0.452 40 S N 0.007 115.774 115.700 0.112 0.000 2.618 40 S HA 0.667 5.137 4.470 -0.000 0.000 0.277 40 S C -1.047 173.619 174.600 0.110 0.000 1.138 40 S CA -0.935 57.345 58.200 0.133 0.000 0.844 40 S CB 1.264 64.560 63.200 0.160 0.000 1.127 40 S HN 0.641 nan 8.310 nan 0.000 0.474 41 I N 0.568 121.194 120.570 0.094 0.000 2.619 41 I HA 0.733 4.903 4.170 -0.000 0.000 0.292 41 I C -0.963 175.171 176.117 0.027 0.000 1.100 41 I CA -1.052 60.279 61.300 0.052 0.000 1.043 41 I CB 1.863 39.880 38.000 0.028 0.000 1.239 41 I HN 1.048 nan 8.210 nan 0.000 0.420 42 A N 8.224 131.049 122.820 0.009 0.000 2.260 42 A HA 0.635 4.954 4.320 -0.000 0.000 0.308 42 A C -0.906 176.601 177.584 -0.127 0.000 1.254 42 A CA -0.509 51.524 52.037 -0.007 0.000 0.874 42 A CB 0.348 19.379 19.000 0.052 0.000 1.153 42 A HN 0.694 nan 8.150 nan 0.000 0.527 43 L N 4.081 125.220 121.223 -0.141 0.000 2.270 43 L HA 0.302 4.642 4.340 -0.000 0.000 0.286 43 L C -0.693 175.980 176.870 -0.329 0.000 1.059 43 L CA -0.612 54.043 54.840 -0.308 0.000 0.839 43 L CB 0.976 42.976 42.059 -0.098 0.000 1.221 43 L HN 0.403 nan 8.230 nan 0.000 0.431 44 V N 3.768 123.393 119.914 -0.482 0.000 2.334 44 V HA 0.265 4.385 4.120 -0.000 0.000 0.267 44 V C -0.166 175.562 176.094 -0.611 0.000 1.040 44 V CA -0.135 61.907 62.300 -0.431 0.000 0.866 44 V CB 0.456 32.068 31.823 -0.350 0.000 1.019 44 V HN 0.349 nan 8.190 nan 0.000 0.468 45 F N 4.545 124.298 119.950 -0.328 0.000 2.385 45 F HA 0.498 5.025 4.527 -0.000 0.000 0.360 45 F C 0.608 176.198 175.800 -0.351 0.000 1.122 45 F CA -0.566 57.273 58.000 -0.268 0.000 1.090 45 F CB 1.265 40.158 39.000 -0.178 0.000 1.150 45 F HN 0.379 nan 8.300 nan 0.000 0.472 46 F N 1.195 121.161 119.950 0.026 0.000 2.727 46 F HA 0.217 4.744 4.527 -0.000 0.000 0.302 46 F C 0.276 176.031 175.800 -0.075 0.000 1.097 46 F CA -0.164 57.837 58.000 0.001 0.000 1.330 46 F CB -0.052 38.941 39.000 -0.011 0.000 1.084 46 F HN 0.361 nan 8.300 nan 0.000 0.578 47 N N -1.464 117.232 118.700 -0.007 0.000 2.647 47 N HA 0.389 5.128 4.740 -0.000 0.000 0.266 47 N C -2.760 172.667 175.510 -0.138 0.000 1.373 47 N CA -1.736 51.185 53.050 -0.214 0.000 0.807 47 N CB 0.941 38.898 38.487 -0.882 0.000 1.513 47 N HN -0.354 nan 8.380 nan 0.000 0.505 48 P HA 0.233 nan 4.420 nan 0.000 0.271 48 P C -1.016 176.237 177.300 -0.079 0.000 1.233 48 P CA -0.095 62.952 63.100 -0.087 0.000 0.789 48 P CB 0.658 32.351 31.700 -0.012 0.000 0.951 49 S N 0.874 116.480 115.700 -0.158 0.000 2.578 49 S HA 0.439 4.909 4.470 -0.000 0.000 0.285 49 S C -0.398 174.105 174.600 -0.162 0.000 1.126 49 S CA -0.596 57.531 58.200 -0.123 0.000 0.878 49 S CB 0.509 63.586 63.200 -0.206 0.000 1.091 49 S HN 0.389 nan 8.310 nan 0.000 0.450 50 M N 3.148 122.720 119.600 -0.047 0.000 2.902 50 M HA 0.382 4.862 4.480 -0.000 0.000 0.225 50 M C 1.590 177.885 176.300 -0.008 0.000 1.711 50 M CA 0.806 56.077 55.300 -0.048 0.000 1.213 50 M CB -0.726 31.862 32.600 -0.019 0.000 1.265 50 M HN 0.792 nan 8.290 nan 0.000 0.577 51 R N -0.139 120.386 120.500 0.041 0.000 2.070 51 R HA -0.073 4.267 4.340 -0.000 0.000 0.233 51 R C 2.030 178.391 176.300 0.101 0.000 1.137 51 R CA 2.499 58.632 56.100 0.055 0.000 0.945 51 R CB -0.768 29.572 30.300 0.066 0.000 0.845 51 R HN 0.422 nan 8.270 nan 0.000 0.430 52 T N 0.911 115.584 114.554 0.199 0.000 2.652 52 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 52 T C 1.808 176.774 174.700 0.443 0.000 1.039 52 T CA 1.264 63.589 62.100 0.374 0.000 1.153 52 T CB -0.210 68.978 68.868 0.533 0.000 0.863 52 T HN 0.178 nan 8.240 nan 0.000 0.428 53 R N 0.968 121.626 120.500 0.263 0.000 2.080 53 R HA -0.113 4.226 4.340 -0.000 0.000 0.236 53 R C 2.374 178.753 176.300 0.133 0.000 1.137 53 R CA 2.105 58.299 56.100 0.156 0.000 0.943 53 R CB -1.200 28.900 30.300 -0.333 0.000 0.846 53 R HN 0.370 nan 8.270 nan 0.000 0.431 54 T N 0.881 115.462 114.554 0.045 0.000 2.708 54 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 54 T C 1.925 176.643 174.700 0.030 0.000 1.037 54 T CA 2.097 64.208 62.100 0.018 0.000 1.146 54 T CB -0.343 68.517 68.868 -0.013 0.000 0.865 54 T HN 0.566 nan 8.240 nan 0.000 0.435 55 S N 0.976 116.690 115.700 0.023 0.000 2.383 55 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 55 S C 1.838 176.395 174.600 -0.072 0.000 1.026 55 S CA 0.768 58.928 58.200 -0.067 0.000 0.981 55 S CB -0.848 62.266 63.200 -0.142 0.000 0.818 55 S HN 0.343 nan 8.310 nan 0.000 0.472 56 F N 2.232 122.202 119.950 0.033 0.000 2.163 56 F HA 0.147 4.674 4.527 -0.000 0.000 0.297 56 F C 2.713 178.522 175.800 0.014 0.000 1.094 56 F CA 1.227 59.245 58.000 0.030 0.000 1.290 56 F CB -0.518 38.524 39.000 0.071 0.000 1.017 56 F HN 0.324 nan 8.300 nan 0.000 0.483 57 E N 0.374 120.699 120.200 0.208 0.000 2.051 57 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 57 E C 2.238 178.884 176.600 0.077 0.000 0.991 57 E CA 1.302 57.756 56.400 0.091 0.000 0.799 57 E CB -0.275 29.444 29.700 0.031 0.000 0.748 57 E HN 0.381 nan 8.360 nan 0.000 0.449 58 L N 0.073 121.336 121.223 0.066 0.000 2.093 58 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 58 L C 2.595 179.525 176.870 0.099 0.000 1.085 58 L CA 1.010 55.913 54.840 0.105 0.000 0.755 58 L CB -0.556 41.533 42.059 0.049 0.000 0.904 58 L HN 0.333 nan 8.230 nan 0.000 0.435 59 G N -0.372 108.433 108.800 0.008 0.000 2.418 59 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 59 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 59 G C 1.762 176.638 174.900 -0.041 0.000 1.158 59 G CA 0.833 45.889 45.100 -0.073 0.000 0.771 59 G HN 0.467 nan 8.290 nan 0.000 0.545 60 A N 0.510 123.359 122.820 0.048 0.000 1.877 60 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 60 A C 2.180 179.802 177.584 0.063 0.000 1.186 60 A CA 1.690 53.762 52.037 0.059 0.000 0.620 60 A CB -0.608 18.445 19.000 0.087 0.000 0.822 60 A HN 0.450 nan 8.150 nan 0.000 0.443 61 F N 1.081 121.014 119.950 -0.028 0.000 2.095 61 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 61 F C 2.361 178.150 175.800 -0.018 0.000 1.104 61 F CA 2.284 60.276 58.000 -0.012 0.000 1.232 61 F CB -0.664 38.325 39.000 -0.018 0.000 0.987 61 F HN 0.351 nan 8.300 nan 0.000 0.475 62 Q N 0.076 119.693 119.800 -0.305 0.000 2.291 62 Q HA -0.084 4.255 4.340 -0.000 0.000 0.206 62 Q C 1.595 177.406 176.000 -0.314 0.000 0.976 62 Q CA 1.117 56.682 55.803 -0.396 0.000 0.875 62 Q CB -0.202 28.432 28.738 -0.173 0.000 0.927 62 Q HN 0.476 nan 8.270 nan 0.000 0.450 63 L N -0.656 120.425 121.223 -0.236 0.000 2.741 63 L HA 0.270 4.609 4.340 -0.000 0.000 0.237 63 L C 0.833 177.636 176.870 -0.111 0.000 1.178 63 L CA 0.138 54.876 54.840 -0.169 0.000 0.973 63 L CB 0.107 42.066 42.059 -0.166 0.000 1.255 63 L HN 0.348 nan 8.230 nan 0.000 0.498 64 G N 0.066 108.769 108.800 -0.163 0.000 2.162 64 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 64 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 64 G C 0.490 175.391 174.900 0.001 0.000 0.976 64 G CA 0.046 45.090 45.100 -0.093 0.000 0.655 64 G HN 0.533 nan 8.290 nan 0.000 0.533 65 G N -1.424 107.393 108.800 0.028 0.000 2.671 65 G HA2 0.667 4.627 3.960 -0.000 0.000 0.275 65 G HA3 0.667 4.627 3.960 -0.000 0.000 0.275 65 G C -0.744 174.272 174.900 0.194 0.000 1.368 65 G CA -0.137 45.023 45.100 0.100 0.000 1.044 65 G HN 0.979 nan 8.290 nan 0.000 0.543 66 H N -1.632 117.491 119.070 0.089 0.000 2.856 66 H HA 0.616 5.172 4.556 -0.000 0.000 0.355 66 H C -0.538 174.841 175.328 0.085 0.000 1.079 66 H CA -0.191 55.917 56.048 0.099 0.000 1.240 66 H CB 1.624 31.432 29.762 0.077 0.000 1.701 66 H HN 0.674 nan 8.280 nan 0.000 0.527 67 A N 4.247 126.849 122.820 -0.364 0.000 2.292 67 A HA 0.585 4.905 4.320 -0.000 0.000 0.319 67 A C -0.929 176.537 177.584 -0.197 0.000 1.206 67 A CA -0.647 51.291 52.037 -0.165 0.000 0.835 67 A CB 0.840 19.798 19.000 -0.069 0.000 1.164 67 A HN 0.471 nan 8.150 nan 0.000 0.505 68 V N 3.714 123.634 119.914 0.010 0.000 2.347 68 V HA 0.266 4.386 4.120 -0.000 0.000 0.280 68 V C -0.104 176.012 176.094 0.036 0.000 1.021 68 V CA -0.470 61.867 62.300 0.062 0.000 0.847 68 V CB 1.319 33.209 31.823 0.112 0.000 0.990 68 V HN 0.614 nan 8.190 nan 0.000 0.444 69 V N 7.379 127.315 119.914 0.037 0.000 2.406 69 V HA 0.422 4.541 4.120 -0.000 0.000 0.272 69 V C -0.026 176.097 176.094 0.049 0.000 1.043 69 V CA -0.190 62.154 62.300 0.072 0.000 0.915 69 V CB 1.131 32.992 31.823 0.063 0.000 0.988 69 V HN 0.611 nan 8.190 nan 0.000 0.466 70 L N 5.372 126.625 121.223 0.049 0.000 2.365 70 L HA 0.599 4.939 4.340 -0.000 0.000 0.273 70 L C -0.336 176.514 176.870 -0.033 0.000 1.000 70 L CA -0.487 54.349 54.840 -0.006 0.000 0.819 70 L CB 2.131 44.177 42.059 -0.022 0.000 1.284 70 L HN 0.579 nan 8.230 nan 0.000 0.418 71 Q N 3.479 123.237 119.800 -0.069 0.000 2.771 71 Q HA 0.318 4.658 4.340 -0.000 0.000 0.247 71 Q C -2.515 173.410 176.000 -0.125 0.000 0.986 71 Q CA -1.927 53.815 55.803 -0.102 0.000 0.713 71 Q CB 1.803 30.508 28.738 -0.056 0.000 1.241 71 Q HN 0.270 nan 8.270 nan 0.000 0.488 72 P HA -0.089 nan 4.420 nan 0.000 0.264 72 P C 0.879 178.193 177.300 0.023 0.000 1.183 72 P CA 1.353 64.412 63.100 -0.069 0.000 0.763 72 P CB 0.637 32.289 31.700 -0.080 0.000 0.807 73 G N 2.504 111.331 108.800 0.045 0.000 2.225 73 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 73 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 73 G C 1.097 175.994 174.900 -0.004 0.000 0.988 73 G CA 0.237 45.371 45.100 0.057 0.000 0.625 73 G HN 0.485 nan 8.290 nan 0.000 0.527 74 K N 0.095 120.469 120.400 -0.044 0.000 2.309 74 K HA 0.245 4.564 4.320 -0.000 0.000 0.210 74 K C 1.938 178.471 176.600 -0.111 0.000 1.114 74 K CA 1.810 58.059 56.287 -0.062 0.000 0.912 74 K CB -0.125 32.343 32.500 -0.052 0.000 1.198 74 K HN 0.502 nan 8.250 nan 0.000 0.471 75 D N 0.107 120.429 120.400 -0.131 0.000 2.626 75 D HA 0.167 4.807 4.640 -0.000 0.000 0.274 75 D C 0.689 176.832 176.300 -0.261 0.000 1.045 75 D CA -0.152 53.742 54.000 -0.175 0.000 0.925 75 D CB -0.173 40.555 40.800 -0.120 0.000 1.260 75 D HN 0.100 nan 8.370 nan 0.000 0.490 76 A N -0.147 122.559 122.820 -0.190 0.000 2.246 76 A HA 0.516 4.836 4.320 -0.000 0.000 0.291 76 A C -0.796 176.678 177.584 -0.183 0.000 1.103 76 A CA -0.684 51.243 52.037 -0.183 0.000 0.844 76 A CB 0.098 19.072 19.000 -0.043 0.000 1.136 76 A HN 0.273 nan 8.150 nan 0.000 0.500 77 W N 0.477 121.792 121.300 0.025 0.000 2.218 77 W HA 0.403 5.063 4.660 -0.000 0.000 0.326 77 W C -1.881 174.670 176.519 0.052 0.000 1.276 77 W CA -1.764 55.600 57.345 0.031 0.000 1.210 77 W CB 0.316 29.789 29.460 0.021 0.000 1.143 77 W HN 0.449 nan 8.180 nan 0.000 0.563 78 P HA 0.105 nan 4.420 nan 0.000 0.268 78 P C -0.584 176.846 177.300 0.217 0.000 1.205 78 P CA 0.459 63.716 63.100 0.262 0.000 0.771 78 P CB 1.001 32.835 31.700 0.223 0.000 0.858 79 I N 1.158 121.866 120.570 0.231 0.000 2.493 79 I HA 0.329 4.499 4.170 -0.000 0.000 0.298 79 I C 0.577 176.624 176.117 -0.115 0.000 0.998 79 I CA -0.898 60.411 61.300 0.015 0.000 1.137 79 I CB 1.762 39.748 38.000 -0.023 0.000 1.310 79 I HN 0.258 nan 8.210 nan 0.000 0.445 80 E N 3.717 123.709 120.200 -0.347 0.000 2.175 80 E HA 0.376 4.726 4.350 -0.000 0.000 0.278 80 E C -0.787 175.343 176.600 -0.784 0.000 0.969 80 E CA -0.066 56.135 56.400 -0.333 0.000 0.796 80 E CB 0.874 30.447 29.700 -0.212 0.000 1.104 80 E HN 0.411 nan 8.360 nan 0.000 0.395 81 F N 1.172 120.927 119.950 -0.326 0.000 2.724 81 F HA 0.308 4.835 4.527 -0.000 0.000 0.306 81 F C 0.396 176.093 175.800 -0.171 0.000 1.100 81 F CA -0.449 57.355 58.000 -0.328 0.000 1.255 81 F CB 0.331 39.225 39.000 -0.177 0.000 1.072 81 F HN 0.292 nan 8.300 nan 0.000 0.589 82 N N 1.864 120.604 118.700 0.066 0.000 2.514 82 N HA 0.247 4.987 4.740 -0.000 0.000 0.277 82 N C -0.486 175.193 175.510 0.282 0.000 1.126 82 N CA 0.008 53.144 53.050 0.142 0.000 0.978 82 N CB 1.618 40.163 38.487 0.096 0.000 1.106 82 N HN 0.088 nan 8.380 nan 0.000 0.461 83 L N 0.421 121.790 121.223 0.244 0.000 2.357 83 L HA 0.322 4.662 4.340 -0.000 0.000 0.273 83 L C 1.372 178.286 176.870 0.073 0.000 1.080 83 L CA -0.122 54.825 54.840 0.179 0.000 0.803 83 L CB 1.209 43.344 42.059 0.126 0.000 1.174 83 L HN 0.836 nan 8.230 nan 0.000 0.443 84 G N 1.051 109.858 108.800 0.011 0.000 2.184 84 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.264 84 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.264 84 G C 0.294 175.202 174.900 0.013 0.000 0.975 84 G CA 0.470 45.570 45.100 0.000 0.000 0.642 84 G HN 0.690 nan 8.290 nan 0.000 0.536 85 T N -1.758 112.817 114.554 0.036 0.000 2.899 85 T HA 0.605 4.955 4.350 -0.000 0.000 0.284 85 T C 0.279 174.993 174.700 0.022 0.000 1.004 85 T CA -0.341 61.780 62.100 0.035 0.000 1.043 85 T CB 2.604 71.504 68.868 0.055 0.000 1.013 85 T HN 0.678 nan 8.240 nan 0.000 0.518 86 V N 3.181 123.105 119.914 0.016 0.000 2.339 86 V HA 0.172 4.292 4.120 -0.000 0.000 0.261 86 V C 0.716 176.816 176.094 0.011 0.000 1.058 86 V CA -0.428 61.876 62.300 0.006 0.000 0.897 86 V CB 0.036 31.861 31.823 0.003 0.000 1.052 86 V HN 0.900 nan 8.190 nan 0.000 0.480 87 M N 5.329 124.934 119.600 0.008 0.000 3.445 87 M HA 0.087 4.567 4.480 -0.000 0.000 0.224 87 M C 0.376 176.675 176.300 -0.002 0.000 1.551 87 M CA 0.201 55.506 55.300 0.008 0.000 1.671 87 M CB -0.379 32.223 32.600 0.003 0.000 1.159 87 M HN 0.718 nan 8.290 nan 0.000 0.547 88 D N -0.466 119.937 120.400 0.006 0.000 2.538 88 D HA 0.189 4.829 4.640 -0.000 0.000 0.231 88 D C 0.664 176.973 176.300 0.015 0.000 1.229 88 D CA -0.146 53.857 54.000 0.005 0.000 0.828 88 D CB 0.221 41.023 40.800 0.004 0.000 1.035 88 D HN 0.417 nan 8.370 nan 0.000 0.495 89 G N 0.300 109.112 108.800 0.021 0.000 3.075 89 G HA2 0.103 4.063 3.960 -0.000 0.000 0.156 89 G HA3 0.103 4.063 3.960 -0.000 0.000 0.156 89 G C 0.522 175.447 174.900 0.041 0.000 1.403 89 G CA -0.184 44.935 45.100 0.033 0.000 1.033 89 G HN -0.064 nan 8.290 nan 0.000 0.589 90 D N 0.476 120.909 120.400 0.056 0.000 2.213 90 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 90 D C 1.495 177.846 176.300 0.085 0.000 0.961 90 D CA 1.078 55.122 54.000 0.074 0.000 0.853 90 D CB -0.277 40.574 40.800 0.085 0.000 0.967 90 D HN 0.395 nan 8.370 nan 0.000 0.496 91 T N -0.167 114.429 114.554 0.070 0.000 2.901 91 T HA 0.118 4.468 4.350 -0.000 0.000 0.301 91 T C 0.980 175.697 174.700 0.029 0.000 1.012 91 T CA -0.321 61.817 62.100 0.064 0.000 1.135 91 T CB 2.003 70.891 68.868 0.032 0.000 0.936 91 T HN -0.176 nan 8.240 nan 0.000 0.539 92 E N 1.616 121.834 120.200 0.030 0.000 2.201 92 E HA 0.100 4.450 4.350 -0.000 0.000 0.193 92 E C 0.711 177.239 176.600 -0.121 0.000 0.957 92 E CA 0.691 57.049 56.400 -0.071 0.000 0.858 92 E CB 0.401 30.026 29.700 -0.125 0.000 0.816 92 E HN 0.964 nan 8.360 nan 0.000 0.475 93 E N -0.580 119.572 120.200 -0.080 0.000 2.416 93 E HA 0.355 4.705 4.350 -0.000 0.000 0.273 93 E C -0.503 176.022 176.600 -0.124 0.000 0.935 93 E CA -0.785 55.556 56.400 -0.099 0.000 0.784 93 E CB 1.650 31.289 29.700 -0.102 0.000 1.301 93 E HN -0.094 nan 8.360 nan 0.000 0.454 94 H N 1.002 119.936 119.070 -0.225 0.000 2.481 94 H HA 0.163 4.719 4.556 -0.000 0.000 0.339 94 H C 0.744 175.814 175.328 -0.430 0.000 1.131 94 H CA -0.402 55.456 56.048 -0.316 0.000 1.301 94 H CB 1.788 31.378 29.762 -0.287 0.000 1.476 94 H HN 0.696 nan 8.280 nan 0.000 0.529 95 I N 4.177 124.287 120.570 -0.766 0.000 2.423 95 I HA -0.234 3.936 4.170 -0.000 0.000 0.254 95 I C 2.146 177.957 176.117 -0.511 0.000 1.151 95 I CA 1.895 62.758 61.300 -0.729 0.000 1.421 95 I CB -0.667 36.763 38.000 -0.949 0.000 1.079 95 I HN 0.713 nan 8.210 nan 0.000 0.431 96 A N -0.079 122.447 122.820 -0.490 0.000 1.883 96 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 96 A C 2.173 179.520 177.584 -0.395 0.000 1.186 96 A CA 2.150 53.661 52.037 -0.876 0.000 0.624 96 A CB -0.775 17.672 19.000 -0.921 0.000 0.822 96 A HN 0.497 nan 8.150 nan 0.000 0.444 97 E N -0.625 119.418 120.200 -0.262 0.000 2.107 97 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 97 E C 2.026 178.543 176.600 -0.139 0.000 0.982 97 E CA 0.963 57.261 56.400 -0.170 0.000 0.809 97 E CB -0.384 29.236 29.700 -0.133 0.000 0.756 97 E HN 0.314 nan 8.360 nan 0.000 0.459 98 V N 0.933 120.751 119.914 -0.160 0.000 2.295 98 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 98 V C 2.204 178.258 176.094 -0.066 0.000 1.049 98 V CA 1.947 64.189 62.300 -0.098 0.000 1.024 98 V CB -0.826 30.922 31.823 -0.124 0.000 0.648 98 V HN 0.348 nan 8.190 nan 0.000 0.447 99 A N -0.242 122.496 122.820 -0.137 0.000 1.930 99 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 99 A C 2.360 179.959 177.584 0.024 0.000 1.175 99 A CA 1.662 53.689 52.037 -0.017 0.000 0.627 99 A CB -0.431 18.551 19.000 -0.031 0.000 0.815 99 A HN 0.518 nan 8.150 nan 0.000 0.443 100 R N -0.787 119.696 120.500 -0.028 0.000 2.075 100 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 100 R C 2.041 178.287 176.300 -0.090 0.000 1.126 100 R CA 1.319 57.401 56.100 -0.030 0.000 0.963 100 R CB -0.508 29.765 30.300 -0.045 0.000 0.858 100 R HN 0.366 nan 8.270 nan 0.000 0.435 101 V N 1.597 121.433 119.914 -0.129 0.000 2.261 101 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 101 V C 2.324 178.199 176.094 -0.365 0.000 1.047 101 V CA 1.700 63.843 62.300 -0.262 0.000 1.015 101 V CB -0.445 31.267 31.823 -0.184 0.000 0.642 101 V HN 0.292 nan 8.190 nan 0.000 0.446 102 L N 0.477 121.632 121.223 -0.115 0.000 2.081 102 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 102 L C 2.529 179.413 176.870 0.023 0.000 1.080 102 L CA 1.740 56.598 54.840 0.030 0.000 0.754 102 L CB -1.075 41.077 42.059 0.154 0.000 0.893 102 L HN 0.516 nan 8.230 nan 0.000 0.433 103 G N -0.791 108.012 108.800 0.005 0.000 2.509 103 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 103 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 103 G C 1.653 176.551 174.900 -0.004 0.000 1.124 103 G CA 0.106 45.227 45.100 0.035 0.000 0.776 103 G HN 0.181 nan 8.290 nan 0.000 0.547 104 R N -0.839 119.590 120.500 -0.118 0.000 2.280 104 R HA 0.195 4.535 4.340 -0.000 0.000 0.195 104 R C 1.462 177.771 176.300 0.015 0.000 0.935 104 R CA 0.231 56.262 56.100 -0.115 0.000 1.033 104 R CB -0.290 29.863 30.300 -0.244 0.000 0.964 104 R HN 0.609 nan 8.270 nan 0.000 0.489 105 Y N -0.040 120.294 120.300 0.056 0.000 2.351 105 Y HA 0.094 4.644 4.550 -0.000 0.000 0.291 105 Y C 1.389 177.325 175.900 0.061 0.000 1.153 105 Y CA -0.255 57.877 58.100 0.055 0.000 1.193 105 Y CB 0.388 38.883 38.460 0.058 0.000 1.187 105 Y HN -0.238 nan 8.280 nan 0.000 0.524 106 V N -1.890 118.172 119.914 0.247 0.000 3.096 106 V HA 0.287 4.407 4.120 -0.000 0.000 0.319 106 V C -0.065 176.107 176.094 0.129 0.000 1.082 106 V CA -0.747 61.655 62.300 0.169 0.000 1.022 106 V CB 1.709 33.626 31.823 0.156 0.000 1.103 106 V HN 0.200 nan 8.190 nan 0.000 0.455 107 D N 0.737 121.205 120.400 0.113 0.000 2.367 107 D HA 0.314 4.954 4.640 -0.000 0.000 0.207 107 D C 0.090 176.451 176.300 0.102 0.000 1.034 107 D CA 0.796 54.856 54.000 0.099 0.000 0.861 107 D CB 0.866 41.720 40.800 0.090 0.000 0.943 107 D HN 0.427 nan 8.370 nan 0.000 0.515 108 L N 0.437 121.721 121.223 0.100 0.000 2.518 108 L HA 0.474 4.814 4.340 -0.000 0.000 0.257 108 L C -1.153 175.757 176.870 0.066 0.000 0.980 108 L CA -0.706 54.191 54.840 0.095 0.000 0.837 108 L CB 2.979 45.091 42.059 0.088 0.000 1.410 108 L HN -0.289 nan 8.230 nan 0.000 0.410 109 I N 0.803 121.406 120.570 0.054 0.000 2.499 109 I HA 0.556 4.726 4.170 -0.000 0.000 0.288 109 I C 0.059 176.090 176.117 -0.144 0.000 1.048 109 I CA -0.433 60.855 61.300 -0.019 0.000 1.062 109 I CB 2.159 40.203 38.000 0.073 0.000 1.238 109 I HN 0.645 nan 8.210 nan 0.000 0.426 110 G N 4.462 113.080 108.800 -0.304 0.000 2.400 110 G HA2 0.629 4.589 3.960 -0.000 0.000 0.333 110 G HA3 0.629 4.589 3.960 -0.000 0.000 0.333 110 G C -1.493 173.083 174.900 -0.540 0.000 1.143 110 G CA -0.557 44.269 45.100 -0.457 0.000 0.914 110 G HN 0.393 nan 8.290 nan 0.000 0.480 111 V N 2.025 121.640 119.914 -0.498 0.000 2.733 111 V HA 0.829 4.949 4.120 -0.000 0.000 0.306 111 V C -0.944 174.951 176.094 -0.331 0.000 1.084 111 V CA -1.112 60.882 62.300 -0.510 0.000 0.905 111 V CB 1.969 33.384 31.823 -0.679 0.000 1.010 111 V HN 0.922 nan 8.190 nan 0.000 0.424 112 R N 5.263 125.587 120.500 -0.294 0.000 2.480 112 R HA 0.891 5.231 4.340 -0.000 0.000 0.306 112 R C -0.945 175.386 176.300 0.052 0.000 0.958 112 R CA 0.374 56.390 56.100 -0.139 0.000 0.861 112 R CB 1.883 32.070 30.300 -0.187 0.000 1.171 112 R HN 1.210 nan 8.270 nan 0.000 0.445 113 A N 5.258 128.099 122.820 0.036 0.000 2.604 113 A HA 0.401 4.721 4.320 -0.000 0.000 0.285 113 A C -1.489 176.171 177.584 0.126 0.000 1.095 113 A CA -0.704 51.339 52.037 0.009 0.000 0.842 113 A CB 0.221 19.109 19.000 -0.186 0.000 1.385 113 A HN 0.503 nan 8.150 nan 0.000 0.404 114 F N 2.473 122.447 119.950 0.040 0.000 2.444 114 F HA 0.433 4.960 4.527 -0.000 0.000 0.331 114 F C -1.343 174.417 175.800 -0.067 0.000 1.167 114 F CA -2.022 55.994 58.000 0.027 0.000 1.262 114 F CB -0.187 38.902 39.000 0.148 0.000 1.196 114 F HN 0.363 nan 8.300 nan 0.000 0.583 115 P HA 0.102 nan 4.420 nan 0.000 0.272 115 P C -0.303 176.835 177.300 -0.270 0.000 1.240 115 P CA -0.271 62.746 63.100 -0.137 0.000 0.791 115 P CB 0.906 32.563 31.700 -0.072 0.000 0.978 116 K N -0.325 120.043 120.400 -0.052 0.000 2.444 116 K HA 0.204 4.524 4.320 -0.000 0.000 0.193 116 K C -0.030 176.767 176.600 0.329 0.000 1.024 116 K CA -0.029 56.350 56.287 0.154 0.000 1.077 116 K CB -0.911 31.684 32.500 0.159 0.000 0.833 116 K HN 0.336 nan 8.250 nan 0.000 0.517 117 F N -1.035 119.081 119.950 0.277 0.000 2.969 117 F HA -0.253 4.274 4.527 -0.000 0.000 0.273 117 F C 0.468 176.367 175.800 0.165 0.000 0.986 117 F CA 0.014 57.989 58.000 -0.042 0.000 0.926 117 F CB -2.202 36.694 39.000 -0.172 0.000 0.887 117 F HN -0.158 nan 8.300 nan 0.000 0.816 118 V N -2.236 117.921 119.914 0.405 0.000 3.180 118 V HA 0.180 4.300 4.120 -0.000 0.000 0.246 118 V C 0.183 176.472 176.094 0.325 0.000 1.545 118 V CA 0.815 63.304 62.300 0.315 0.000 1.138 118 V CB 1.179 33.145 31.823 0.238 0.000 0.978 118 V HN 0.401 nan 8.190 nan 0.000 0.437 119 D N -0.557 120.102 120.400 0.432 0.000 2.472 119 D HA 0.087 4.727 4.640 -0.000 0.000 0.248 119 D C 0.463 176.957 176.300 0.324 0.000 1.271 119 D CA -0.492 53.695 54.000 0.311 0.000 0.888 119 D CB 0.418 41.305 40.800 0.145 0.000 1.337 119 D HN 0.353 nan 8.370 nan 0.000 0.526 120 W N 2.931 124.303 121.300 0.119 0.000 2.341 120 W HA -0.224 4.436 4.660 -0.000 0.000 0.283 120 W C 0.849 177.238 176.519 -0.216 0.000 1.215 120 W CA 1.024 58.135 57.345 -0.390 0.000 1.211 120 W CB 0.294 29.191 29.460 -0.939 0.000 1.131 120 W HN 0.253 nan 8.180 nan 0.000 0.552 121 S N 0.280 115.868 115.700 -0.185 0.000 2.368 121 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 121 S C 1.747 176.172 174.600 -0.292 0.000 1.030 121 S CA 1.724 59.763 58.200 -0.269 0.000 0.999 121 S CB -0.385 62.745 63.200 -0.117 0.000 0.844 121 S HN 0.328 nan 8.310 nan 0.000 0.459 122 K N 0.978 121.270 120.400 -0.180 0.000 2.044 122 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 122 K C 1.349 177.809 176.600 -0.233 0.000 1.049 122 K CA 1.364 57.558 56.287 -0.155 0.000 0.945 122 K CB -0.144 32.321 32.500 -0.057 0.000 0.724 122 K HN 0.094 nan 8.250 nan 0.000 0.440 123 D N 1.091 121.353 120.400 -0.231 0.000 2.104 123 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 123 D C 1.881 177.838 176.300 -0.572 0.000 0.994 123 D CA 1.402 55.239 54.000 -0.272 0.000 0.830 123 D CB -0.280 40.515 40.800 -0.009 0.000 0.959 123 D HN 0.424 nan 8.370 nan 0.000 0.452 124 R N 1.014 120.848 120.500 -1.110 0.000 2.341 124 R HA -0.100 4.240 4.340 -0.000 0.000 0.213 124 R C 1.507 177.478 176.300 -0.550 0.000 1.082 124 R CA 1.010 56.414 56.100 -1.160 0.000 1.017 124 R CB -0.118 29.240 30.300 -1.571 0.000 0.860 124 R HN -0.014 nan 8.270 nan 0.000 0.473 125 E N 1.574 121.532 120.200 -0.403 0.000 2.435 125 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 125 E C -0.237 176.258 176.600 -0.175 0.000 1.029 125 E CA 0.532 56.785 56.400 -0.245 0.000 0.865 125 E CB -0.129 29.457 29.700 -0.191 0.000 0.833 125 E HN 0.323 nan 8.360 nan 0.000 0.510 126 D N 0.269 120.556 120.400 -0.188 0.000 2.699 126 D HA -0.235 4.404 4.640 -0.000 0.000 0.239 126 D C 0.734 176.966 176.300 -0.113 0.000 1.136 126 D CA 1.004 54.930 54.000 -0.124 0.000 0.668 126 D CB -1.218 39.545 40.800 -0.062 0.000 1.060 126 D HN 0.526 nan 8.370 nan 0.000 0.429 127 Q N -0.536 119.173 119.800 -0.151 0.000 2.061 127 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 127 Q C 1.990 177.894 176.000 -0.160 0.000 0.984 127 Q CA 2.125 57.848 55.803 -0.133 0.000 0.846 127 Q CB 0.013 28.660 28.738 -0.152 0.000 0.902 127 Q HN 0.410 nan 8.270 nan 0.000 0.421 128 V N 1.048 120.735 119.914 -0.377 0.000 2.255 128 V HA -0.290 3.829 4.120 -0.000 0.000 0.247 128 V C 2.384 178.530 176.094 0.087 0.000 1.051 128 V CA 1.817 63.824 62.300 -0.489 0.000 1.018 128 V CB -0.730 30.665 31.823 -0.713 0.000 0.641 128 V HN 0.434 nan 8.190 nan 0.000 0.445 129 L N -0.082 121.156 121.223 0.025 0.000 2.017 129 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 129 L C 2.424 179.364 176.870 0.116 0.000 1.073 129 L CA 2.000 56.894 54.840 0.090 0.000 0.745 129 L CB -0.674 41.391 42.059 0.009 0.000 0.894 129 L HN 0.209 nan 8.230 nan 0.000 0.432 130 K N -1.153 119.280 120.400 0.054 0.000 2.097 130 K HA -0.107 4.212 4.320 -0.000 0.000 0.206 130 K C 2.102 178.743 176.600 0.067 0.000 1.049 130 K CA 1.448 57.753 56.287 0.031 0.000 0.933 130 K CB -0.153 32.347 32.500 0.000 0.000 0.717 130 K HN 0.323 nan 8.250 nan 0.000 0.442 131 S N 0.727 116.523 115.700 0.159 0.000 2.356 131 S HA -0.104 4.366 4.470 -0.000 0.000 0.223 131 S C 1.703 176.437 174.600 0.222 0.000 1.032 131 S CA 1.230 59.572 58.200 0.236 0.000 1.005 131 S CB -0.308 63.152 63.200 0.432 0.000 0.867 131 S HN 0.185 nan 8.310 nan 0.000 0.449 132 F N 1.900 121.972 119.950 0.204 0.000 2.102 132 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 132 F C 2.605 178.429 175.800 0.039 0.000 1.105 132 F CA 1.043 59.138 58.000 0.158 0.000 1.239 132 F CB -0.686 38.393 39.000 0.131 0.000 0.991 132 F HN 0.182 nan 8.300 nan 0.000 0.474 133 A N -0.485 122.389 122.820 0.090 0.000 1.972 133 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 133 A C 2.200 179.720 177.584 -0.107 0.000 1.169 133 A CA 1.916 53.808 52.037 -0.242 0.000 0.635 133 A CB -0.696 18.075 19.000 -0.381 0.000 0.810 133 A HN 0.402 nan 8.150 nan 0.000 0.446 134 K N -1.916 118.431 120.400 -0.089 0.000 2.044 134 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 134 K C 1.535 177.993 176.600 -0.238 0.000 1.049 134 K CA 1.366 57.526 56.287 -0.212 0.000 0.945 134 K CB -0.234 32.025 32.500 -0.402 0.000 0.724 134 K HN 0.479 nan 8.250 nan 0.000 0.440 135 Y N 0.570 120.887 120.300 0.027 0.000 2.490 135 Y HA 0.160 4.709 4.550 -0.000 0.000 0.285 135 Y C 1.143 177.066 175.900 0.038 0.000 1.117 135 Y CA 0.116 58.224 58.100 0.012 0.000 1.262 135 Y CB 0.236 38.673 38.460 -0.038 0.000 1.043 135 Y HN -0.060 nan 8.280 nan 0.000 0.553 136 S N 2.608 118.437 115.700 0.215 0.000 2.528 136 S HA 0.103 4.573 4.470 -0.000 0.000 0.277 136 S C -1.387 173.326 174.600 0.189 0.000 1.297 136 S CA -1.288 57.038 58.200 0.209 0.000 1.052 136 S CB 0.795 64.157 63.200 0.271 0.000 0.917 136 S HN 0.108 nan 8.310 nan 0.000 0.492 137 P HA 0.118 nan 4.420 nan 0.000 0.255 137 P C 0.118 177.485 177.300 0.111 0.000 1.248 137 P CA 0.190 63.355 63.100 0.109 0.000 0.807 137 P CB -0.127 31.617 31.700 0.074 0.000 1.150 138 V N -4.510 115.493 119.914 0.148 0.000 2.960 138 V HA 0.685 4.805 4.120 -0.000 0.000 0.315 138 V C -3.106 173.109 176.094 0.202 0.000 1.087 138 V CA -3.440 58.943 62.300 0.138 0.000 0.982 138 V CB 1.226 33.125 31.823 0.126 0.000 1.039 138 V HN -0.325 nan 8.190 nan 0.000 0.437 139 P HA 0.221 nan 4.420 nan 0.000 0.265 139 P C -0.675 176.834 177.300 0.349 0.000 1.193 139 P CA 0.236 63.471 63.100 0.224 0.000 0.765 139 P CB 0.645 32.429 31.700 0.141 0.000 0.823 140 V N 5.346 125.610 119.914 0.584 0.000 2.547 140 V HA 0.414 4.534 4.120 -0.000 0.000 0.299 140 V C 0.338 176.586 176.094 0.257 0.000 1.040 140 V CA -0.458 62.014 62.300 0.286 0.000 0.913 140 V CB 1.472 33.367 31.823 0.119 0.000 0.992 140 V HN 0.370 nan 8.190 nan 0.000 0.449 141 I N 3.686 124.332 120.570 0.126 0.000 2.436 141 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 141 I C -0.178 175.978 176.117 0.065 0.000 1.010 141 I CA -0.653 60.756 61.300 0.182 0.000 1.098 141 I CB 1.871 39.962 38.000 0.153 0.000 1.266 141 I HN 0.521 nan 8.210 nan 0.000 0.434 142 N N 7.188 125.971 118.700 0.138 0.000 2.420 142 N HA 0.214 4.954 4.740 -0.000 0.000 0.262 142 N C -0.045 175.525 175.510 0.099 0.000 1.144 142 N CA 0.282 53.365 53.050 0.055 0.000 0.952 142 N CB 0.896 39.405 38.487 0.037 0.000 1.081 142 N HN 0.610 nan 8.380 nan 0.000 0.480 143 M N 1.999 121.582 119.600 -0.028 0.000 2.475 143 M HA 0.178 4.658 4.480 -0.000 0.000 0.283 143 M C -0.462 175.771 176.300 -0.112 0.000 1.165 143 M CA 0.001 55.306 55.300 0.008 0.000 0.976 143 M CB -0.293 32.192 32.600 -0.192 0.000 1.428 143 M HN 0.633 nan 8.290 nan 0.000 0.495 144 E N 0.572 120.676 120.200 -0.160 0.000 7.512 144 E HA -0.123 4.227 4.350 -0.000 0.000 0.240 144 E C -0.557 176.067 176.600 0.041 0.000 0.845 144 E CA 0.339 56.603 56.400 -0.226 0.000 1.613 144 E CB -0.206 29.174 29.700 -0.533 0.000 0.901 144 E HN 0.482 nan 8.360 nan 0.000 0.262 145 T N 1.242 115.826 114.554 0.050 0.000 2.977 145 T HA 0.369 4.719 4.350 -0.000 0.000 0.152 145 T C 1.653 176.404 174.700 0.085 0.000 0.867 145 T CA 0.238 62.393 62.100 0.093 0.000 0.917 145 T CB -0.340 68.539 68.868 0.018 0.000 2.051 145 T HN 0.641 nan 8.240 nan 0.000 0.350 146 I N 1.186 121.791 120.570 0.059 0.000 3.968 146 I HA 0.403 4.573 4.170 -0.000 0.000 0.328 146 I C 0.414 176.533 176.117 0.004 0.000 1.290 146 I CA -0.242 61.111 61.300 0.087 0.000 1.163 146 I CB -0.045 38.032 38.000 0.129 0.000 1.024 146 I HN 0.589 nan 8.210 nan 0.000 0.413 147 T N -2.302 112.260 114.554 0.014 0.000 2.883 147 T HA 0.422 4.772 4.350 -0.000 0.000 0.296 147 T C -0.813 173.940 174.700 0.088 0.000 1.117 147 T CA -0.503 61.598 62.100 0.002 0.000 1.006 147 T CB 2.198 71.112 68.868 0.077 0.000 1.191 147 T HN 0.182 nan 8.240 nan 0.000 0.508 148 H N 1.712 120.790 119.070 0.015 0.000 2.439 148 H HA 0.370 4.926 4.556 -0.000 0.000 0.228 148 H C -2.218 173.156 175.328 0.076 0.000 1.423 148 H CA -2.339 53.747 56.048 0.063 0.000 1.386 148 H CB 1.162 30.957 29.762 0.055 0.000 1.641 148 H HN 0.392 nan 8.280 nan 0.000 0.508 149 P HA -0.161 nan 4.420 nan 0.000 0.218 149 P C 1.294 178.802 177.300 0.346 0.000 1.148 149 P CA 0.919 64.111 63.100 0.153 0.000 0.822 149 P CB 0.292 31.860 31.700 -0.220 0.000 0.784 150 C N -0.841 118.732 119.300 0.456 0.000 2.440 150 C HA -0.056 4.404 4.460 -0.000 0.000 0.278 150 C C 2.999 178.035 174.990 0.076 0.000 1.295 150 C CA 0.956 60.158 59.018 0.307 0.000 1.738 150 C CB -1.798 26.153 27.740 0.352 0.000 1.987 150 C HN 0.225 nan 8.230 nan 0.000 0.492 151 Q N 1.368 121.106 119.800 -0.103 0.000 2.119 151 Q HA -0.133 4.206 4.340 -0.000 0.000 0.201 151 Q C 1.950 177.903 176.000 -0.079 0.000 0.972 151 Q CA 1.669 57.300 55.803 -0.287 0.000 0.847 151 Q CB -0.302 27.994 28.738 -0.736 0.000 0.903 151 Q HN 0.646 nan 8.270 nan 0.000 0.433 152 E N -0.215 119.980 120.200 -0.009 0.000 2.049 152 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 152 E C 1.987 178.617 176.600 0.051 0.000 1.007 152 E CA 1.510 57.929 56.400 0.033 0.000 0.809 152 E CB -0.262 29.468 29.700 0.051 0.000 0.749 152 E HN 0.375 nan 8.360 nan 0.000 0.450 153 L N 0.456 121.710 121.223 0.051 0.000 2.056 153 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 153 L C 2.651 179.525 176.870 0.006 0.000 1.078 153 L CA 0.911 55.762 54.840 0.020 0.000 0.749 153 L CB -0.605 41.452 42.059 -0.004 0.000 0.901 153 L HN 0.152 nan 8.230 nan 0.000 0.433 154 A N -0.403 122.421 122.820 0.006 0.000 1.902 154 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 154 A C 2.127 179.729 177.584 0.030 0.000 1.181 154 A CA 2.003 54.044 52.037 0.007 0.000 0.623 154 A CB -0.798 18.194 19.000 -0.014 0.000 0.818 154 A HN 0.499 nan 8.150 nan 0.000 0.443 155 H N 0.035 119.053 119.070 -0.086 0.000 2.321 155 H HA 0.054 4.609 4.556 -0.000 0.000 0.300 155 H C 2.208 177.481 175.328 -0.091 0.000 1.087 155 H CA 1.976 57.946 56.048 -0.130 0.000 1.319 155 H CB -0.397 29.216 29.762 -0.248 0.000 1.379 155 H HN 0.366 nan 8.280 nan 0.000 0.501 156 A N 0.475 123.232 122.820 -0.105 0.000 1.902 156 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 156 A C 2.432 179.964 177.584 -0.086 0.000 1.181 156 A CA 1.655 53.613 52.037 -0.133 0.000 0.623 156 A CB -0.988 17.978 19.000 -0.058 0.000 0.818 156 A HN 0.473 nan 8.150 nan 0.000 0.443 157 L N -0.302 120.893 121.223 -0.047 0.000 2.046 157 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 157 L C 2.670 179.524 176.870 -0.027 0.000 1.077 157 L CA 2.111 56.938 54.840 -0.022 0.000 0.747 157 L CB -0.769 41.290 42.059 0.000 0.000 0.896 157 L HN 0.344 nan 8.230 nan 0.000 0.432 158 A N -0.578 122.214 122.820 -0.047 0.000 1.902 158 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 158 A C 2.252 179.792 177.584 -0.074 0.000 1.181 158 A CA 1.989 53.995 52.037 -0.051 0.000 0.623 158 A CB -0.838 18.129 19.000 -0.054 0.000 0.818 158 A HN 0.502 nan 8.150 nan 0.000 0.443 159 L N -0.980 120.172 121.223 -0.118 0.000 2.056 159 L HA -0.233 4.106 4.340 -0.000 0.000 0.207 159 L C 2.894 179.830 176.870 0.110 0.000 1.078 159 L CA 1.505 56.322 54.840 -0.037 0.000 0.749 159 L CB -0.681 41.364 42.059 -0.024 0.000 0.901 159 L HN 0.488 nan 8.230 nan 0.000 0.433 160 Q N -0.029 119.814 119.800 0.072 0.000 2.124 160 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 160 Q C 2.062 178.100 176.000 0.062 0.000 0.977 160 Q CA 1.544 57.402 55.803 0.092 0.000 0.850 160 Q CB -0.098 28.662 28.738 0.036 0.000 0.901 160 Q HN 0.563 nan 8.270 nan 0.000 0.429 161 E N -0.174 120.038 120.200 0.020 0.000 2.072 161 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 161 E C 1.893 178.478 176.600 -0.025 0.000 0.985 161 E CA 1.079 57.479 56.400 -0.000 0.000 0.801 161 E CB -0.139 29.559 29.700 -0.003 0.000 0.750 161 E HN 0.398 nan 8.360 nan 0.000 0.452 162 H N 0.122 119.097 119.070 -0.158 0.000 2.319 162 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 162 H C 1.411 176.569 175.328 -0.284 0.000 1.092 162 H CA 1.700 57.574 56.048 -0.291 0.000 1.302 162 H CB -0.263 29.184 29.762 -0.525 0.000 1.373 162 H HN 0.105 nan 8.280 nan 0.000 0.497 163 F N -0.478 119.385 119.950 -0.146 0.000 2.780 163 F HA 0.168 4.695 4.527 -0.000 0.000 0.299 163 F C 1.918 177.646 175.800 -0.120 0.000 1.146 163 F CA 0.331 58.226 58.000 -0.174 0.000 1.428 163 F CB 0.342 39.320 39.000 -0.035 0.000 1.115 163 F HN 0.452 nan 8.300 nan 0.000 0.583 164 G N 1.268 110.094 108.800 0.043 0.000 2.176 164 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.252 164 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.252 164 G C 0.138 175.061 174.900 0.038 0.000 1.024 164 G CA 0.553 45.666 45.100 0.021 0.000 0.755 164 G HN 0.478 nan 8.290 nan 0.000 0.507 165 T N -1.963 112.630 114.554 0.064 0.000 2.957 165 T HA 0.601 4.951 4.350 -0.000 0.000 0.336 165 T C -2.182 172.543 174.700 0.042 0.000 1.462 165 T CA -0.144 61.980 62.100 0.040 0.000 1.073 165 T CB 1.735 70.619 68.868 0.027 0.000 1.319 165 T HN -0.136 nan 8.240 nan 0.000 0.485 166 P HA 0.143 nan 4.420 nan 0.000 0.225 166 P C -0.157 177.146 177.300 0.005 0.000 1.156 166 P CA 0.405 63.512 63.100 0.011 0.000 0.787 166 P CB 0.125 31.825 31.700 0.000 0.000 0.802 167 D N 0.069 120.468 120.400 -0.002 0.000 2.339 167 D HA 0.105 4.745 4.640 -0.000 0.000 0.241 167 D C 0.602 176.880 176.300 -0.037 0.000 1.183 167 D CA -0.044 53.945 54.000 -0.019 0.000 0.859 167 D CB 0.244 41.031 40.800 -0.022 0.000 1.067 167 D HN -0.017 nan 8.370 nan 0.000 0.484 168 L N 3.125 124.321 121.223 -0.045 0.000 2.667 168 L HA 0.264 4.604 4.340 -0.000 0.000 0.232 168 L C 1.143 177.952 176.870 -0.102 0.000 1.138 168 L CA -0.321 54.469 54.840 -0.084 0.000 0.921 168 L CB -0.043 41.989 42.059 -0.046 0.000 1.180 168 L HN 0.110 nan 8.230 nan 0.000 0.487 169 R N 0.719 121.175 120.500 -0.073 0.000 2.585 169 R HA 0.220 4.560 4.340 -0.000 0.000 0.275 169 R C 1.215 177.469 176.300 -0.076 0.000 1.018 169 R CA 0.953 57.017 56.100 -0.060 0.000 1.072 169 R CB 0.179 30.455 30.300 -0.041 0.000 0.953 169 R HN 0.305 nan 8.270 nan 0.000 0.419 170 G N 1.602 110.366 108.800 -0.061 0.000 2.176 170 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.232 170 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.232 170 G C -0.207 174.645 174.900 -0.081 0.000 0.986 170 G CA -0.169 44.894 45.100 -0.062 0.000 0.643 170 G HN 0.409 nan 8.290 nan 0.000 0.522 171 K N 1.174 121.511 120.400 -0.104 0.000 2.172 171 K HA 0.573 4.893 4.320 -0.000 0.000 0.276 171 K C 0.197 176.802 176.600 0.008 0.000 1.013 171 K CA -0.424 55.794 56.287 -0.114 0.000 0.913 171 K CB 0.721 33.091 32.500 -0.216 0.000 1.055 171 K HN 0.001 nan 8.250 nan 0.000 0.461 172 K N 3.053 123.477 120.400 0.039 0.000 2.276 172 K HA 0.132 4.452 4.320 -0.000 0.000 0.285 172 K C -0.883 175.808 176.600 0.152 0.000 1.062 172 K CA -0.329 56.010 56.287 0.086 0.000 0.918 172 K CB 0.526 33.062 32.500 0.061 0.000 1.055 172 K HN 0.547 nan 8.250 nan 0.000 0.477 173 Y N 2.023 122.346 120.300 0.038 0.000 2.328 173 Y HA 0.297 4.847 4.550 -0.000 0.000 0.337 173 Y C -0.748 175.187 175.900 0.059 0.000 0.966 173 Y CA -0.885 57.253 58.100 0.063 0.000 1.136 173 Y CB 1.250 39.750 38.460 0.067 0.000 1.170 173 Y HN 0.221 nan 8.280 nan 0.000 0.470 174 V N 8.221 127.979 119.914 -0.259 0.000 2.334 174 V HA 0.221 4.341 4.120 -0.000 0.000 0.281 174 V C -0.761 175.202 176.094 -0.218 0.000 1.016 174 V CA -0.779 61.413 62.300 -0.179 0.000 0.832 174 V CB 1.072 32.728 31.823 -0.278 0.000 0.999 174 V HN 0.617 nan 8.190 nan 0.000 0.439 175 L N 5.570 126.827 121.223 0.056 0.000 2.268 175 L HA 0.604 4.944 4.340 -0.000 0.000 0.289 175 L C 0.167 177.189 176.870 0.254 0.000 1.064 175 L CA 0.773 55.739 54.840 0.209 0.000 0.824 175 L CB 1.167 43.456 42.059 0.383 0.000 1.202 175 L HN 0.676 nan 8.230 nan 0.000 0.433 176 T N 4.781 119.473 114.554 0.230 0.000 2.823 176 T HA 0.330 4.680 4.350 -0.000 0.000 0.279 176 T C -0.861 174.044 174.700 0.343 0.000 0.998 176 T CA -0.440 61.840 62.100 0.301 0.000 0.994 176 T CB 0.291 69.297 68.868 0.231 0.000 0.960 176 T HN 0.618 nan 8.240 nan 0.000 0.448 177 W N 3.920 125.264 121.300 0.072 0.000 2.184 177 W HA 0.531 5.191 4.660 -0.000 0.000 0.338 177 W C 0.020 176.432 176.519 -0.179 0.000 1.257 177 W CA 0.059 57.142 57.345 -0.436 0.000 1.243 177 W CB 0.778 29.651 29.460 -0.979 0.000 1.122 177 W HN 0.628 nan 8.180 nan 0.000 0.585 178 T N 4.385 118.249 114.554 -1.150 0.000 2.896 178 T HA 0.274 4.623 4.350 -0.000 0.000 0.297 178 T C -1.488 172.204 174.700 -1.680 0.000 1.108 178 T CA -0.579 60.993 62.100 -0.881 0.000 1.004 178 T CB 0.500 69.166 68.868 -0.336 0.000 1.159 178 T HN 0.323 nan 8.240 nan 0.000 0.499 179 Y N 3.081 122.810 120.300 -0.951 0.000 2.326 179 Y HA 0.526 5.076 4.550 -0.000 0.000 0.333 179 Y C 0.086 175.810 175.900 -0.294 0.000 1.240 179 Y CA 0.116 57.844 58.100 -0.620 0.000 1.365 179 Y CB 0.500 38.879 38.460 -0.135 0.000 1.289 179 Y HN 0.699 nan 8.280 nan 0.000 0.548 180 H N 6.482 124.638 119.070 -1.524 0.000 3.140 180 H HA 0.155 4.711 4.556 -0.000 0.000 0.336 180 H C -2.453 172.169 175.328 -1.177 0.000 1.142 180 H CA -1.442 53.959 56.048 -1.078 0.000 1.308 180 H CB 2.772 32.184 29.762 -0.583 0.000 1.970 180 H HN 0.445 nan 8.280 nan 0.000 0.521 181 P HA -0.129 nan 4.420 nan 0.000 0.218 181 P C 0.003 176.983 177.300 -0.533 0.000 1.148 181 P CA 1.022 63.725 63.100 -0.663 0.000 0.822 181 P CB 0.545 31.982 31.700 -0.438 0.000 0.784 182 K N 0.363 120.353 120.400 -0.684 0.000 2.156 182 K HA 0.395 4.715 4.320 -0.000 0.000 0.254 182 K C -2.430 174.031 176.600 -0.233 0.000 0.950 182 K CA -2.792 53.294 56.287 -0.336 0.000 0.849 182 K CB 0.759 33.130 32.500 -0.215 0.000 1.100 182 K HN 0.029 nan 8.250 nan 0.000 0.434 183 P HA 0.235 nan 4.420 nan 0.000 0.276 183 P C -0.533 176.386 177.300 -0.634 0.000 1.235 183 P CA -0.116 62.590 63.100 -0.657 0.000 0.772 183 P CB 0.761 31.498 31.700 -1.604 0.000 0.871 184 L N 2.122 123.190 121.223 -0.258 0.000 2.286 184 L HA 0.459 4.799 4.340 -0.000 0.000 0.265 184 L C 0.917 177.965 176.870 0.297 0.000 1.012 184 L CA -1.267 53.477 54.840 -0.160 0.000 0.818 184 L CB 1.039 42.984 42.059 -0.190 0.000 1.337 184 L HN 0.312 nan 8.230 nan 0.000 0.438 185 N N 0.238 119.161 118.700 0.372 0.000 2.407 185 N HA -0.037 4.702 4.740 -0.000 0.000 0.250 185 N C 0.741 176.329 175.510 0.130 0.000 1.236 185 N CA 0.408 53.634 53.050 0.292 0.000 0.879 185 N CB 1.085 39.543 38.487 -0.049 0.000 1.088 185 N HN 0.704 nan 8.380 nan 0.000 0.450 186 T N 0.368 114.941 114.554 0.031 0.000 3.100 186 T HA 0.188 4.538 4.350 -0.000 0.000 0.253 186 T C 1.704 176.267 174.700 -0.228 0.000 1.118 186 T CA 0.376 62.366 62.100 -0.184 0.000 1.058 186 T CB -0.172 68.436 68.868 -0.432 0.000 0.953 186 T HN 0.460 nan 8.240 nan 0.000 0.515 187 A N 1.988 124.732 122.820 -0.127 0.000 1.894 187 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 187 A C 2.508 180.028 177.584 -0.107 0.000 1.237 187 A CA 2.397 54.364 52.037 -0.118 0.000 0.660 187 A CB -1.453 17.510 19.000 -0.061 0.000 0.835 187 A HN 0.433 nan 8.150 nan 0.000 0.461 188 V N -0.462 119.419 119.914 -0.055 0.000 2.407 188 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 188 V C 3.015 179.075 176.094 -0.057 0.000 1.055 188 V CA 2.098 64.385 62.300 -0.022 0.000 1.049 188 V CB -1.296 30.489 31.823 -0.062 0.000 0.662 188 V HN 0.701 nan 8.190 nan 0.000 0.455 189 A N 0.528 123.255 122.820 -0.155 0.000 1.898 189 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 189 A C 2.075 179.503 177.584 -0.259 0.000 1.181 189 A CA 1.819 53.712 52.037 -0.239 0.000 0.620 189 A CB -0.613 17.967 19.000 -0.699 0.000 0.819 189 A HN 0.599 nan 8.150 nan 0.000 0.442 190 N N 0.398 118.868 118.700 -0.384 0.000 2.166 190 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 190 N C 1.914 177.266 175.510 -0.264 0.000 1.019 190 N CA 1.596 54.335 53.050 -0.519 0.000 0.856 190 N CB -0.511 37.274 38.487 -1.169 0.000 0.993 190 N HN 0.412 nan 8.380 nan 0.000 0.426 191 S N 0.673 116.281 115.700 -0.153 0.000 2.368 191 S HA 0.037 4.507 4.470 -0.000 0.000 0.224 191 S C 2.091 176.697 174.600 0.011 0.000 1.029 191 S CA 0.907 59.098 58.200 -0.015 0.000 0.988 191 S CB -0.167 63.049 63.200 0.026 0.000 0.838 191 S HN 0.491 nan 8.310 nan 0.000 0.462 192 A N 1.711 124.542 122.820 0.019 0.000 1.877 192 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 192 A C 2.071 179.671 177.584 0.026 0.000 1.186 192 A CA 1.030 53.091 52.037 0.040 0.000 0.620 192 A CB -0.769 18.374 19.000 0.238 0.000 0.822 192 A HN 0.432 nan 8.150 nan 0.000 0.443 193 L N 0.032 121.291 121.223 0.060 0.000 2.042 193 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 193 L C 2.451 179.359 176.870 0.062 0.000 1.076 193 L CA 2.704 57.584 54.840 0.068 0.000 0.749 193 L CB -1.506 40.594 42.059 0.070 0.000 0.893 193 L HN 0.424 nan 8.230 nan 0.000 0.432 194 T N 0.094 114.712 114.554 0.106 0.000 2.674 194 T HA -0.187 4.162 4.350 -0.000 0.000 0.265 194 T C 1.844 176.578 174.700 0.057 0.000 1.039 194 T CA 1.616 63.817 62.100 0.169 0.000 1.150 194 T CB -0.147 68.897 68.868 0.293 0.000 0.864 194 T HN 0.195 nan 8.240 nan 0.000 0.427 195 I N 1.305 121.879 120.570 0.007 0.000 2.439 195 I HA 0.081 4.251 4.170 -0.000 0.000 0.251 195 I C 2.443 178.486 176.117 -0.124 0.000 1.139 195 I CA 0.569 61.846 61.300 -0.038 0.000 1.438 195 I CB -0.647 37.343 38.000 -0.016 0.000 1.085 195 I HN 0.174 nan 8.210 nan 0.000 0.427 196 A N -0.426 122.248 122.820 -0.245 0.000 1.902 196 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 196 A C 2.389 179.830 177.584 -0.238 0.000 1.181 196 A CA 2.471 54.228 52.037 -0.467 0.000 0.623 196 A CB -1.474 16.916 19.000 -1.017 0.000 0.818 196 A HN 0.543 nan 8.150 nan 0.000 0.443 197 T N -2.944 111.538 114.554 -0.121 0.000 2.942 197 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 197 T C 1.891 176.573 174.700 -0.029 0.000 1.062 197 T CA 1.255 63.329 62.100 -0.044 0.000 1.139 197 T CB -0.192 68.686 68.868 0.017 0.000 0.883 197 T HN 0.315 nan 8.240 nan 0.000 0.468 198 R N 0.476 120.959 120.500 -0.029 0.000 2.189 198 R HA 0.237 4.577 4.340 -0.000 0.000 0.218 198 R C 1.996 178.277 176.300 -0.031 0.000 1.074 198 R CA 0.873 56.960 56.100 -0.021 0.000 0.991 198 R CB -0.591 29.699 30.300 -0.017 0.000 0.883 198 R HN 0.311 nan 8.270 nan 0.000 0.457 199 M N -1.001 118.567 119.600 -0.054 0.000 2.561 199 M HA 0.277 4.757 4.480 -0.000 0.000 0.238 199 M C 0.804 177.074 176.300 -0.050 0.000 1.131 199 M CA 0.952 56.219 55.300 -0.054 0.000 1.046 199 M CB -0.051 32.502 32.600 -0.078 0.000 1.532 199 M HN 0.394 nan 8.290 nan 0.000 0.497 200 G N 1.409 110.182 108.800 -0.046 0.000 2.147 200 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 200 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 200 G C 0.218 175.096 174.900 -0.036 0.000 1.005 200 G CA 0.132 45.212 45.100 -0.033 0.000 0.713 200 G HN 0.402 nan 8.290 nan 0.000 0.515 201 M N 0.142 119.711 119.600 -0.051 0.000 2.197 201 M HA 0.307 4.787 4.480 -0.000 0.000 0.305 201 M C -0.111 176.192 176.300 0.005 0.000 1.162 201 M CA -0.228 55.054 55.300 -0.030 0.000 1.099 201 M CB 0.352 32.930 32.600 -0.037 0.000 1.430 201 M HN -0.031 nan 8.290 nan 0.000 0.481 202 D N 1.868 122.291 120.400 0.039 0.000 2.411 202 D HA 0.280 4.920 4.640 -0.000 0.000 0.225 202 D C -0.887 175.478 176.300 0.108 0.000 1.156 202 D CA 0.004 54.038 54.000 0.056 0.000 0.874 202 D CB 0.660 41.488 40.800 0.047 0.000 1.034 202 D HN 0.130 nan 8.370 nan 0.000 0.502 203 V N 2.462 122.440 119.914 0.107 0.000 2.481 203 V HA 0.342 4.462 4.120 -0.000 0.000 0.286 203 V C 0.698 176.881 176.094 0.149 0.000 1.042 203 V CA -0.250 62.153 62.300 0.173 0.000 0.928 203 V CB 1.790 33.695 31.823 0.137 0.000 0.986 203 V HN 0.398 nan 8.190 nan 0.000 0.462 204 T N 5.695 120.353 114.554 0.173 0.000 2.840 204 T HA 0.438 4.788 4.350 -0.000 0.000 0.287 204 T C -0.676 174.115 174.700 0.152 0.000 0.991 204 T CA -0.277 61.896 62.100 0.122 0.000 0.964 204 T CB 1.224 70.141 68.868 0.081 0.000 0.954 204 T HN 0.480 nan 8.240 nan 0.000 0.438 205 L N 5.891 127.203 121.223 0.147 0.000 2.282 205 L HA 0.497 4.836 4.340 -0.000 0.000 0.287 205 L C -0.596 176.386 176.870 0.187 0.000 1.075 205 L CA -0.518 54.441 54.840 0.200 0.000 0.839 205 L CB 0.202 42.375 42.059 0.191 0.000 1.219 205 L HN 0.489 nan 8.230 nan 0.000 0.434 206 L N 7.275 128.637 121.223 0.232 0.000 2.257 206 L HA 0.517 4.857 4.340 -0.000 0.000 0.290 206 L C -0.778 176.316 176.870 0.373 0.000 1.044 206 L CA -0.153 54.835 54.840 0.247 0.000 0.810 206 L CB 0.321 42.510 42.059 0.216 0.000 1.193 206 L HN 0.959 nan 8.230 nan 0.000 0.425 207 C N 4.056 123.547 119.300 0.318 0.000 3.090 207 C HA 0.594 5.054 4.460 -0.000 0.000 0.305 207 C C -1.291 173.684 174.990 -0.026 0.000 1.292 207 C CA -1.340 57.740 59.018 0.103 0.000 1.482 207 C CB 1.682 29.516 27.740 0.157 0.000 1.897 207 C HN 0.627 nan 8.230 nan 0.000 0.469 208 P HA -0.066 nan 4.420 nan 0.000 0.215 208 P C 0.538 177.413 177.300 -0.708 0.000 1.157 208 P CA 2.947 65.315 63.100 -1.220 0.000 0.874 208 P CB -0.003 30.055 31.700 -2.737 0.000 0.790 209 T N -7.727 106.496 114.554 -0.553 0.000 2.762 209 T HA 0.420 4.770 4.350 -0.000 0.000 0.301 209 T C -2.688 171.868 174.700 -0.239 0.000 1.299 209 T CA -1.786 59.982 62.100 -0.554 0.000 1.005 209 T CB 1.459 70.171 68.868 -0.259 0.000 1.377 209 T HN -0.323 nan 8.240 nan 0.000 0.504 210 P HA 0.021 nan 4.420 nan 0.000 0.221 210 P C 0.703 178.058 177.300 0.093 0.000 1.145 210 P CA 0.829 63.977 63.100 0.080 0.000 0.795 210 P CB -0.048 31.684 31.700 0.054 0.000 0.775 211 D N -2.225 118.205 120.400 0.050 0.000 2.264 211 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 211 D C 0.928 177.170 176.300 -0.097 0.000 0.966 211 D CA 1.075 55.078 54.000 0.006 0.000 0.864 211 D CB -0.448 40.367 40.800 0.026 0.000 0.933 211 D HN 0.307 nan 8.370 nan 0.000 0.499 212 Y N 0.183 120.498 120.300 0.026 0.000 2.461 212 Y HA 0.254 4.804 4.550 -0.000 0.000 0.277 212 Y C 0.909 177.033 175.900 0.374 0.000 1.182 212 Y CA -0.399 57.786 58.100 0.141 0.000 1.276 212 Y CB -0.032 38.261 38.460 -0.278 0.000 1.087 212 Y HN -0.150 nan 8.280 nan 0.000 0.519 213 I N 1.308 122.066 120.570 0.314 0.000 2.754 213 I HA -0.059 4.111 4.170 -0.000 0.000 0.285 213 I C 0.237 176.441 176.117 0.145 0.000 1.166 213 I CA -0.008 61.442 61.300 0.249 0.000 1.417 213 I CB 0.566 38.670 38.000 0.173 0.000 1.382 213 I HN -0.021 nan 8.210 nan 0.000 0.588 214 L N 4.078 125.336 121.223 0.059 0.000 2.464 214 L HA 0.111 4.451 4.340 -0.000 0.000 0.264 214 L C 0.844 177.723 176.870 0.014 0.000 1.199 214 L CA -0.291 54.514 54.840 -0.059 0.000 0.818 214 L CB 0.061 42.046 42.059 -0.124 0.000 1.102 214 L HN 0.614 nan 8.230 nan 0.000 0.473 215 D N 1.068 121.503 120.400 0.057 0.000 2.515 215 D HA -0.111 4.529 4.640 -0.000 0.000 0.232 215 D C 0.875 177.144 176.300 -0.052 0.000 1.157 215 D CA 0.395 54.444 54.000 0.082 0.000 0.871 215 D CB 0.852 41.812 40.800 0.265 0.000 1.200 215 D HN 0.560 nan 8.370 nan 0.000 0.466 216 E N 2.345 122.490 120.200 -0.090 0.000 2.209 216 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 216 E C 1.979 178.413 176.600 -0.276 0.000 0.993 216 E CA 0.518 56.841 56.400 -0.129 0.000 0.819 216 E CB 0.135 29.780 29.700 -0.092 0.000 0.745 216 E HN 0.440 nan 8.360 nan 0.000 0.477 217 R N 0.392 120.588 120.500 -0.507 0.000 2.091 217 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 217 R C 1.670 177.287 176.300 -1.138 0.000 1.136 217 R CA 1.626 57.202 56.100 -0.873 0.000 0.959 217 R CB -0.161 29.399 30.300 -1.233 0.000 0.856 217 R HN 0.287 nan 8.270 nan 0.000 0.437 218 Y N -0.784 119.208 120.300 -0.513 0.000 2.420 218 Y HA -0.025 4.525 4.550 -0.000 0.000 0.292 218 Y C 2.330 178.164 175.900 -0.111 0.000 1.119 218 Y CA 0.072 57.938 58.100 -0.389 0.000 1.229 218 Y CB 0.035 38.328 38.460 -0.280 0.000 1.026 218 Y HN -0.002 nan 8.280 nan 0.000 0.554 219 M N -0.061 119.530 119.600 -0.016 0.000 2.229 219 M HA -0.173 4.307 4.480 -0.000 0.000 0.264 219 M C 1.182 177.509 176.300 0.047 0.000 1.063 219 M CA 1.288 56.610 55.300 0.037 0.000 1.114 219 M CB -0.752 31.860 32.600 0.019 0.000 1.387 219 M HN 0.280 nan 8.290 nan 0.000 0.420 220 D N -0.934 119.464 120.400 -0.003 0.000 2.123 220 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 220 D C 1.960 178.384 176.300 0.206 0.000 0.976 220 D CA 0.871 54.907 54.000 0.060 0.000 0.831 220 D CB -0.117 40.689 40.800 0.011 0.000 0.974 220 D HN 0.347 nan 8.370 nan 0.000 0.469 221 W N 1.906 123.211 121.300 0.008 0.000 2.338 221 W HA -0.035 4.625 4.660 -0.000 0.000 0.304 221 W C 2.579 179.120 176.519 0.037 0.000 1.212 221 W CA 0.684 58.048 57.345 0.031 0.000 1.264 221 W CB -1.221 28.284 29.460 0.075 0.000 1.142 221 W HN -0.053 nan 8.180 nan 0.000 0.512 222 A N 0.397 123.390 122.820 0.288 0.000 1.858 222 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 222 A C 2.240 179.894 177.584 0.116 0.000 1.190 222 A CA 2.997 55.137 52.037 0.171 0.000 0.617 222 A CB -1.320 17.763 19.000 0.139 0.000 0.827 222 A HN 0.143 nan 8.150 nan 0.000 0.443 223 A N -0.699 122.184 122.820 0.107 0.000 1.883 223 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 223 A C 2.137 179.763 177.584 0.070 0.000 1.186 223 A CA 1.869 53.951 52.037 0.076 0.000 0.624 223 A CB -0.703 18.336 19.000 0.066 0.000 0.822 223 A HN 0.683 nan 8.150 nan 0.000 0.444 224 Q N -0.609 119.244 119.800 0.088 0.000 2.124 224 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 224 Q C 1.780 177.807 176.000 0.046 0.000 0.977 224 Q CA 1.400 57.243 55.803 0.066 0.000 0.850 224 Q CB -0.241 28.544 28.738 0.078 0.000 0.901 224 Q HN 0.636 nan 8.270 nan 0.000 0.429 225 N N 0.028 118.762 118.700 0.058 0.000 2.244 225 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 225 N C 1.805 177.330 175.510 0.025 0.000 1.016 225 N CA 0.760 53.830 53.050 0.033 0.000 0.866 225 N CB -0.212 38.300 38.487 0.041 0.000 0.980 225 N HN 0.030 nan 8.380 nan 0.000 0.430 226 V N 1.444 121.379 119.914 0.034 0.000 2.343 226 V HA -0.164 3.955 4.120 -0.000 0.000 0.247 226 V C 2.330 178.435 176.094 0.019 0.000 1.051 226 V CA 1.754 64.069 62.300 0.025 0.000 1.036 226 V CB -0.862 30.981 31.823 0.033 0.000 0.654 226 V HN 0.290 nan 8.190 nan 0.000 0.451 227 A N -0.670 122.163 122.820 0.023 0.000 1.969 227 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 227 A C 2.292 179.883 177.584 0.011 0.000 1.169 227 A CA 1.901 53.948 52.037 0.017 0.000 0.635 227 A CB -0.370 18.642 19.000 0.020 0.000 0.810 227 A HN 0.645 nan 8.150 nan 0.000 0.445 228 E N -0.521 119.685 120.200 0.010 0.000 2.086 228 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 228 E C 1.641 178.242 176.600 0.001 0.000 0.975 228 E CA 1.146 57.549 56.400 0.004 0.000 0.813 228 E CB 0.077 29.777 29.700 0.001 0.000 0.768 228 E HN 0.516 nan 8.360 nan 0.000 0.457 229 S N -1.039 114.661 115.700 0.000 0.000 2.517 229 S HA 0.196 4.666 4.470 -0.000 0.000 0.214 229 S C 1.127 175.724 174.600 -0.005 0.000 0.991 229 S CA 0.506 58.703 58.200 -0.005 0.000 0.906 229 S CB 1.086 64.280 63.200 -0.010 0.000 0.789 229 S HN 0.559 nan 8.310 nan 0.000 0.513 230 G N 1.203 110.002 108.800 -0.001 0.000 2.141 230 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.242 230 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.242 230 G C 0.414 175.314 174.900 -0.000 0.000 0.982 230 G CA -0.003 45.096 45.100 -0.001 0.000 0.662 230 G HN 0.745 nan 8.290 nan 0.000 0.527 231 G N -0.347 108.454 108.800 0.001 0.000 2.975 231 G HA2 0.863 4.822 3.960 -0.000 0.000 0.159 231 G HA3 0.863 4.822 3.960 -0.000 0.000 0.159 231 G C 0.343 175.252 174.900 0.015 0.000 1.525 231 G CA 0.849 45.951 45.100 0.003 0.000 1.075 231 G HN 1.974 nan 8.290 nan 0.000 0.574 232 S N -1.989 113.725 115.700 0.023 0.000 2.565 232 S HA 0.521 4.991 4.470 -0.000 0.000 0.274 232 S C -1.655 172.973 174.600 0.046 0.000 1.144 232 S CA -0.700 57.520 58.200 0.033 0.000 0.849 232 S CB 1.630 64.849 63.200 0.032 0.000 1.103 232 S HN 1.045 nan 8.310 nan 0.000 0.455 233 L N 1.363 122.616 121.223 0.050 0.000 2.342 233 L HA 0.843 5.183 4.340 -0.000 0.000 0.271 233 L C -0.629 176.276 176.870 0.059 0.000 1.008 233 L CA -0.041 54.836 54.840 0.062 0.000 0.818 233 L CB 1.786 43.883 42.059 0.064 0.000 1.296 233 L HN 1.039 nan 8.230 nan 0.000 0.427 234 Q N 2.500 122.339 119.800 0.066 0.000 2.426 234 Q HA 0.614 4.954 4.340 -0.000 0.000 0.278 234 Q C -2.197 173.831 176.000 0.048 0.000 1.007 234 Q CA -0.709 55.125 55.803 0.052 0.000 0.850 234 Q CB 2.479 31.247 28.738 0.049 0.000 1.427 234 Q HN 0.542 nan 8.270 nan 0.000 0.391 235 V N 1.895 121.820 119.914 0.018 0.000 2.555 235 V HA 0.755 4.875 4.120 -0.000 0.000 0.302 235 V C -0.566 175.447 176.094 -0.135 0.000 1.038 235 V CA -0.368 61.914 62.300 -0.030 0.000 0.887 235 V CB 1.691 33.503 31.823 -0.019 0.000 0.991 235 V HN 0.711 nan 8.190 nan 0.000 0.434 236 S N 2.111 117.681 115.700 -0.216 0.000 2.564 236 S HA 0.588 5.057 4.470 -0.000 0.000 0.274 236 S C -0.559 173.829 174.600 -0.354 0.000 1.124 236 S CA -0.601 57.446 58.200 -0.254 0.000 0.869 236 S CB 1.449 64.626 63.200 -0.038 0.000 1.105 236 S HN 0.819 nan 8.310 nan 0.000 0.472 237 H N 1.714 120.863 119.070 0.131 0.000 2.767 237 H HA 0.314 4.870 4.556 -0.000 0.000 0.260 237 H C -1.025 174.399 175.328 0.159 0.000 1.172 237 H CA -0.219 55.923 56.048 0.157 0.000 1.048 237 H CB 0.270 30.098 29.762 0.110 0.000 1.697 237 H HN 0.599 nan 8.280 nan 0.000 0.606 238 D N 0.775 121.276 120.400 0.169 0.000 2.453 238 D HA 0.236 4.876 4.640 -0.000 0.000 0.238 238 D C 1.169 177.517 176.300 0.080 0.000 1.088 238 D CA -0.421 53.650 54.000 0.117 0.000 0.854 238 D CB 0.753 41.612 40.800 0.098 0.000 1.076 238 D HN -0.045 nan 8.370 nan 0.000 0.533 239 I N 2.229 122.804 120.570 0.008 0.000 2.069 239 I HA -0.287 3.883 4.170 -0.000 0.000 0.237 239 I C 1.407 177.596 176.117 0.121 0.000 1.053 239 I CA 1.200 62.507 61.300 0.012 0.000 1.311 239 I CB -0.145 37.735 38.000 -0.200 0.000 1.030 239 I HN 0.451 nan 8.210 nan 0.000 0.398 240 D N 0.722 121.143 120.400 0.034 0.000 2.116 240 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 240 D C 2.342 178.699 176.300 0.095 0.000 0.998 240 D CA 2.012 56.039 54.000 0.045 0.000 0.836 240 D CB -0.243 40.562 40.800 0.008 0.000 0.951 240 D HN 0.399 nan 8.370 nan 0.000 0.449 241 S N -0.367 115.383 115.700 0.083 0.000 2.453 241 S HA 0.058 4.528 4.470 -0.000 0.000 0.231 241 S C 1.958 176.614 174.600 0.093 0.000 1.005 241 S CA 0.799 59.046 58.200 0.079 0.000 0.949 241 S CB -0.078 63.160 63.200 0.062 0.000 0.774 241 S HN 0.259 nan 8.310 nan 0.000 0.510 242 A N 0.906 123.799 122.820 0.122 0.000 1.855 242 A HA 0.171 4.491 4.320 -0.000 0.000 0.213 242 A C 1.968 179.602 177.584 0.084 0.000 1.195 242 A CA 0.992 53.086 52.037 0.096 0.000 0.610 242 A CB -1.131 17.930 19.000 0.101 0.000 0.837 242 A HN 0.520 nan 8.150 nan 0.000 0.444 243 Y N 0.428 120.742 120.300 0.024 0.000 2.242 243 Y HA 0.150 4.700 4.550 -0.000 0.000 0.291 243 Y C 1.861 177.781 175.900 0.033 0.000 1.137 243 Y CA 0.130 58.247 58.100 0.027 0.000 1.181 243 Y CB -0.692 37.773 38.460 0.008 0.000 0.989 243 Y HN 0.285 nan 8.280 nan 0.000 0.527 244 A N 0.681 123.612 122.820 0.186 0.000 2.572 244 A HA 0.266 4.586 4.320 -0.000 0.000 0.256 244 A C 1.716 179.355 177.584 0.091 0.000 1.041 244 A CA 0.978 53.084 52.037 0.115 0.000 0.790 244 A CB -1.235 17.815 19.000 0.084 0.000 0.947 244 A HN 1.017 nan 8.150 nan 0.000 0.518 245 G N 1.229 110.082 108.800 0.088 0.000 2.166 245 G HA2 0.088 4.048 3.960 -0.000 0.000 0.260 245 G HA3 0.088 4.048 3.960 -0.000 0.000 0.260 245 G C 0.634 175.580 174.900 0.077 0.000 0.986 245 G CA 0.735 45.880 45.100 0.075 0.000 0.683 245 G HN 2.304 nan 8.290 nan 0.000 0.527 246 A N -0.308 122.561 122.820 0.082 0.000 2.445 246 A HA 0.551 4.871 4.320 -0.000 0.000 0.242 246 A C 1.140 178.787 177.584 0.105 0.000 1.075 246 A CA 0.716 52.793 52.037 0.067 0.000 0.777 246 A CB 0.380 19.383 19.000 0.005 0.000 1.013 246 A HN 0.225 nan 8.150 nan 0.000 0.493 247 D N 0.127 120.604 120.400 0.129 0.000 2.338 247 D HA 0.147 4.786 4.640 -0.000 0.000 0.208 247 D C -0.150 176.323 176.300 0.288 0.000 0.997 247 D CA 1.118 55.261 54.000 0.238 0.000 0.880 247 D CB 0.532 41.455 40.800 0.206 0.000 0.980 247 D HN 0.245 nan 8.370 nan 0.000 0.509 248 V N 1.313 121.327 119.914 0.168 0.000 2.760 248 V HA 0.352 4.472 4.120 -0.000 0.000 0.309 248 V C -0.389 175.634 176.094 -0.119 0.000 1.077 248 V CA -0.822 61.523 62.300 0.075 0.000 0.910 248 V CB 2.962 34.873 31.823 0.147 0.000 1.008 248 V HN -0.275 nan 8.190 nan 0.000 0.424 249 V N 4.515 124.403 119.914 -0.044 0.000 2.443 249 V HA 0.440 4.560 4.120 -0.000 0.000 0.293 249 V C -1.281 174.870 176.094 0.096 0.000 1.021 249 V CA -0.611 61.665 62.300 -0.041 0.000 0.848 249 V CB 1.651 33.532 31.823 0.096 0.000 0.998 249 V HN 0.833 nan 8.190 nan 0.000 0.424 250 Y N 3.858 124.035 120.300 -0.205 0.000 2.328 250 Y HA 0.748 5.298 4.550 -0.000 0.000 0.333 250 Y C 0.319 176.229 175.900 0.015 0.000 0.958 250 Y CA -0.596 57.414 58.100 -0.150 0.000 1.167 250 Y CB 1.456 39.804 38.460 -0.187 0.000 1.151 250 Y HN 0.745 nan 8.280 nan 0.000 0.470 251 A N 5.037 127.796 122.820 -0.101 0.000 2.281 251 A HA 0.871 5.190 4.320 -0.000 0.000 0.329 251 A C -1.186 176.292 177.584 -0.176 0.000 1.122 251 A CA -0.575 51.486 52.037 0.040 0.000 0.850 251 A CB 1.514 20.707 19.000 0.322 0.000 1.207 251 A HN 0.635 nan 8.150 nan 0.000 0.495 252 K N -0.493 119.885 120.400 -0.037 0.000 2.636 252 K HA 0.421 4.741 4.320 -0.000 0.000 0.268 252 K C -1.342 175.190 176.600 -0.112 0.000 0.958 252 K CA 0.071 56.323 56.287 -0.058 0.000 0.875 252 K CB 1.400 33.890 32.500 -0.016 0.000 1.382 252 K HN 0.836 nan 8.250 nan 0.000 0.405 253 S N 3.041 118.623 115.700 -0.196 0.000 2.475 253 S HA 0.909 5.379 4.470 -0.000 0.000 0.298 253 S C -1.652 172.910 174.600 -0.063 0.000 1.119 253 S CA -0.416 57.469 58.200 -0.524 0.000 1.085 253 S CB 0.225 63.097 63.200 -0.546 0.000 1.028 253 S HN 0.562 nan 8.310 nan 0.000 0.489 254 W N 2.123 123.400 121.300 -0.039 0.000 3.213 254 W HA 0.734 5.393 4.660 -0.000 0.000 0.318 254 W C -0.369 176.408 176.519 0.429 0.000 1.248 254 W CA -1.167 56.285 57.345 0.179 0.000 1.187 254 W CB 0.174 29.748 29.460 0.191 0.000 1.403 254 W HN 0.811 nan 8.180 nan 0.000 0.556 255 G N 1.229 110.342 108.800 0.521 0.000 2.415 255 G HA2 0.530 4.490 3.960 -0.000 0.000 0.269 255 G HA3 0.530 4.490 3.960 -0.000 0.000 0.269 255 G C -0.322 174.978 174.900 0.666 0.000 1.209 255 G CA -0.464 44.931 45.100 0.490 0.000 0.835 255 G HN 1.111 nan 8.290 nan 0.000 0.534 256 A N 2.111 125.103 122.820 0.287 0.000 2.548 256 A HA 0.222 4.542 4.320 -0.000 0.000 0.247 256 A C 1.604 179.371 177.584 0.306 0.000 1.067 256 A CA -0.294 51.711 52.037 -0.054 0.000 0.757 256 A CB 0.039 18.677 19.000 -0.602 0.000 0.996 256 A HN 0.747 nan 8.150 nan 0.000 0.504 257 L N 4.107 125.397 121.223 0.113 0.000 2.013 257 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 257 L C -0.155 176.711 176.870 -0.006 0.000 1.073 257 L CA 1.674 56.434 54.840 -0.132 0.000 0.753 257 L CB -1.385 40.395 42.059 -0.465 0.000 0.890 257 L HN 0.600 nan 8.230 nan 0.000 0.432 258 P HA -0.186 nan 4.420 nan 0.000 0.229 258 P C 0.815 177.895 177.300 -0.367 0.000 1.150 258 P CA 1.467 64.469 63.100 -0.163 0.000 0.765 258 P CB -0.065 31.511 31.700 -0.207 0.000 0.783 259 F N -2.375 117.461 119.950 -0.190 0.000 2.654 259 F HA 0.301 4.828 4.527 -0.000 0.000 0.303 259 F C 0.856 176.103 175.800 -0.921 0.000 1.099 259 F CA -0.848 56.893 58.000 -0.431 0.000 1.270 259 F CB -0.397 38.376 39.000 -0.378 0.000 1.024 259 F HN -0.302 nan 8.300 nan 0.000 0.548 260 F N 1.351 120.926 119.950 -0.625 0.000 2.571 260 F HA 0.372 4.899 4.527 -0.000 0.000 0.384 260 F C 1.395 176.967 175.800 -0.381 0.000 1.058 260 F CA 0.660 58.363 58.000 -0.494 0.000 1.200 260 F CB 0.181 39.222 39.000 0.070 0.000 1.077 260 F HN 0.289 nan 8.300 nan 0.000 0.558 261 G N 3.162 111.718 108.800 -0.407 0.000 2.175 261 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.244 261 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.244 261 G C 0.033 174.808 174.900 -0.208 0.000 0.982 261 G CA 0.157 45.175 45.100 -0.138 0.000 0.641 261 G HN 0.830 nan 8.290 nan 0.000 0.527 262 N N -0.847 117.578 118.700 -0.459 0.000 2.732 262 N HA 0.355 5.094 4.740 -0.000 0.000 0.230 262 N C 0.389 175.800 175.510 -0.165 0.000 1.487 262 N CA -0.561 52.368 53.050 -0.201 0.000 0.765 262 N CB -0.153 38.265 38.487 -0.115 0.000 1.384 262 N HN 0.249 nan 8.380 nan 0.000 0.530 263 W N 0.354 121.727 121.300 0.122 0.000 2.905 263 W HA 0.191 4.851 4.660 -0.000 0.000 0.251 263 W C 1.548 178.098 176.519 0.052 0.000 1.305 263 W CA -0.216 57.178 57.345 0.081 0.000 1.465 263 W CB 0.442 29.908 29.460 0.010 0.000 1.122 263 W HN 0.349 nan 8.180 nan 0.000 0.659 264 E N 1.101 121.439 120.200 0.230 0.000 2.049 264 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 264 E C -0.093 176.582 176.600 0.125 0.000 1.007 264 E CA 1.957 58.448 56.400 0.152 0.000 0.809 264 E CB -1.852 27.915 29.700 0.112 0.000 0.749 264 E HN 0.162 nan 8.360 nan 0.000 0.450 265 P HA -0.109 nan 4.420 nan 0.000 0.227 265 P C 0.702 178.003 177.300 0.000 0.000 1.161 265 P CA 1.311 64.486 63.100 0.124 0.000 0.788 265 P CB 0.217 32.050 31.700 0.222 0.000 0.822 266 E N 0.540 120.663 120.200 -0.129 0.000 2.478 266 E HA -0.040 4.309 4.350 -0.000 0.000 0.194 266 E C 1.745 178.294 176.600 -0.085 0.000 1.045 266 E CA 0.598 56.720 56.400 -0.462 0.000 0.868 266 E CB -0.450 28.747 29.700 -0.840 0.000 0.885 266 E HN 0.108 nan 8.360 nan 0.000 0.505 267 K N 1.130 121.552 120.400 0.035 0.000 2.001 267 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 267 K C -0.576 176.069 176.600 0.076 0.000 1.048 267 K CA 1.546 57.880 56.287 0.077 0.000 0.932 267 K CB -1.024 31.521 32.500 0.074 0.000 0.715 267 K HN 0.270 nan 8.250 nan 0.000 0.437 268 P HA -0.130 nan 4.420 nan 0.000 0.225 268 P C 1.247 178.564 177.300 0.029 0.000 1.148 268 P CA 1.267 64.385 63.100 0.031 0.000 0.779 268 P CB -0.008 31.705 31.700 0.021 0.000 0.780 269 I N 0.905 121.498 120.570 0.039 0.000 2.206 269 I HA -0.179 3.991 4.170 -0.000 0.000 0.239 269 I C 2.970 179.202 176.117 0.192 0.000 1.078 269 I CA 1.268 62.622 61.300 0.089 0.000 1.367 269 I CB -0.502 37.518 38.000 0.034 0.000 1.078 269 I HN -0.055 nan 8.210 nan 0.000 0.413 270 R N 0.850 121.478 120.500 0.214 0.000 2.120 270 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 270 R C 1.385 177.914 176.300 0.381 0.000 1.123 270 R CA 1.820 58.108 56.100 0.314 0.000 0.975 270 R CB -0.767 29.782 30.300 0.414 0.000 0.866 270 R HN 0.221 nan 8.270 nan 0.000 0.446 271 D N 1.453 121.996 120.400 0.240 0.000 2.265 271 D HA -0.174 4.466 4.640 -0.000 0.000 0.208 271 D C 1.604 177.824 176.300 -0.135 0.000 0.977 271 D CA 1.539 55.557 54.000 0.031 0.000 0.871 271 D CB -0.057 40.762 40.800 0.032 0.000 0.925 271 D HN 0.670 nan 8.370 nan 0.000 0.485 272 Q N -0.863 118.838 119.800 -0.165 0.000 2.320 272 Q HA -0.020 4.320 4.340 -0.000 0.000 0.201 272 Q C 0.082 175.824 176.000 -0.429 0.000 0.910 272 Q CA 0.339 55.941 55.803 -0.335 0.000 0.946 272 Q CB 0.016 28.486 28.738 -0.447 0.000 1.062 272 Q HN 0.371 nan 8.270 nan 0.000 0.503 273 Y N 1.324 121.659 120.300 0.059 0.000 2.706 273 Y HA 0.168 4.717 4.550 -0.000 0.000 0.255 273 Y C 1.244 177.218 175.900 0.123 0.000 1.163 273 Y CA -0.596 57.552 58.100 0.079 0.000 1.174 273 Y CB 0.806 39.036 38.460 -0.383 0.000 1.200 273 Y HN 0.246 nan 8.280 nan 0.000 0.544 274 Q N 0.027 119.858 119.800 0.051 0.000 2.515 274 Q HA -0.137 4.203 4.340 -0.000 0.000 0.212 274 Q C 0.919 176.980 176.000 0.103 0.000 0.970 274 Q CA 1.114 56.848 55.803 -0.115 0.000 0.941 274 Q CB -0.551 27.792 28.738 -0.658 0.000 0.998 274 Q HN 0.656 nan 8.270 nan 0.000 0.518 275 H N -1.633 117.533 119.070 0.160 0.000 2.547 275 H HA 0.070 4.626 4.556 -0.000 0.000 0.266 275 H C 0.447 175.869 175.328 0.158 0.000 0.988 275 H CA -0.214 55.895 56.048 0.102 0.000 1.147 275 H CB -0.426 29.359 29.762 0.039 0.000 1.365 275 H HN 0.178 nan 8.280 nan 0.000 0.589 276 F N 1.526 121.360 119.950 -0.193 0.000 2.811 276 F HA 0.176 4.703 4.527 -0.000 0.000 0.301 276 F C 1.324 177.122 175.800 -0.003 0.000 1.151 276 F CA -0.500 57.465 58.000 -0.059 0.000 1.412 276 F CB -0.110 38.970 39.000 0.134 0.000 1.113 276 F HN 0.117 nan 8.300 nan 0.000 0.579 277 I N 1.108 121.747 120.570 0.116 0.000 2.845 277 I HA -0.085 4.085 4.170 -0.000 0.000 0.296 277 I C -0.066 176.034 176.117 -0.028 0.000 1.216 277 I CA -0.033 61.286 61.300 0.032 0.000 1.438 277 I CB 0.508 38.512 38.000 0.006 0.000 1.342 277 I HN -0.355 nan 8.210 nan 0.000 0.577 278 V N 8.004 127.880 119.914 -0.062 0.000 2.439 278 V HA 0.099 4.218 4.120 -0.000 0.000 0.271 278 V C -0.138 175.821 176.094 -0.226 0.000 1.040 278 V CA -0.079 62.135 62.300 -0.144 0.000 1.002 278 V CB 0.351 31.985 31.823 -0.315 0.000 1.000 278 V HN 0.854 nan 8.190 nan 0.000 0.477 279 D N 2.035 122.313 120.400 -0.203 0.000 2.585 279 D HA 0.360 5.000 4.640 -0.000 0.000 0.254 279 D C 0.654 176.853 176.300 -0.168 0.000 1.067 279 D CA -0.878 53.016 54.000 -0.177 0.000 1.090 279 D CB 1.055 41.772 40.800 -0.138 0.000 1.408 279 D HN 0.300 nan 8.370 nan 0.000 0.554 280 E N -0.617 119.507 120.200 -0.126 0.000 2.085 280 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 280 E C 1.829 178.370 176.600 -0.099 0.000 0.994 280 E CA 0.787 57.130 56.400 -0.095 0.000 0.801 280 E CB -0.019 29.640 29.700 -0.069 0.000 0.743 280 E HN 0.404 nan 8.360 nan 0.000 0.453 281 R N 1.617 122.046 120.500 -0.117 0.000 2.083 281 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 281 R C 1.981 178.174 176.300 -0.179 0.000 1.137 281 R CA 1.715 57.740 56.100 -0.124 0.000 0.951 281 R CB 0.038 30.263 30.300 -0.125 0.000 0.851 281 R HN 0.045 nan 8.270 nan 0.000 0.434 282 K N -0.341 119.882 120.400 -0.295 0.000 2.025 282 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 282 K C 2.187 178.637 176.600 -0.250 0.000 1.049 282 K CA 1.399 57.350 56.287 -0.560 0.000 0.933 282 K CB -0.096 31.757 32.500 -1.079 0.000 0.714 282 K HN 0.169 nan 8.250 nan 0.000 0.438 283 M N 0.535 120.087 119.600 -0.080 0.000 2.213 283 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 283 M C 2.313 178.651 176.300 0.063 0.000 1.062 283 M CA 1.186 56.535 55.300 0.081 0.000 1.105 283 M CB -1.034 31.585 32.600 0.032 0.000 1.385 283 M HN 0.153 nan 8.290 nan 0.000 0.417 284 A N -0.053 122.769 122.820 0.003 0.000 2.070 284 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 284 A C 2.234 179.836 177.584 0.030 0.000 1.159 284 A CA 0.987 53.031 52.037 0.011 0.000 0.656 284 A CB -0.784 18.207 19.000 -0.015 0.000 0.800 284 A HN 0.491 nan 8.150 nan 0.000 0.453 285 L N 0.218 121.462 121.223 0.034 0.000 2.313 285 L HA -0.013 4.327 4.340 -0.000 0.000 0.214 285 L C 1.794 178.730 176.870 0.109 0.000 1.119 285 L CA 0.763 55.639 54.840 0.060 0.000 0.809 285 L CB -0.763 41.327 42.059 0.051 0.000 0.933 285 L HN 0.566 nan 8.230 nan 0.000 0.449 286 T N -3.091 111.549 114.554 0.143 0.000 2.754 286 T HA 0.006 4.355 4.350 -0.000 0.000 0.286 286 T C 0.503 175.269 174.700 0.110 0.000 0.997 286 T CA -0.622 61.565 62.100 0.144 0.000 0.982 286 T CB 0.757 69.726 68.868 0.168 0.000 1.027 286 T HN -0.012 nan 8.240 nan 0.000 0.529 287 N N 1.287 120.054 118.700 0.111 0.000 3.178 287 N HA 0.036 4.776 4.740 -0.000 0.000 0.300 287 N C 0.277 175.864 175.510 0.128 0.000 1.242 287 N CA 0.005 53.118 53.050 0.105 0.000 1.192 287 N CB -1.650 36.897 38.487 0.099 0.000 1.463 287 N HN 0.778 nan 8.380 nan 0.000 0.539 288 N N -0.130 118.639 118.700 0.114 0.000 2.721 288 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 288 N C 0.014 175.614 175.510 0.149 0.000 1.072 288 N CA 0.957 54.078 53.050 0.118 0.000 0.710 288 N CB -1.204 37.352 38.487 0.115 0.000 0.993 288 N HN 0.565 nan 8.380 nan 0.000 0.547 289 G N -0.615 108.274 108.800 0.149 0.000 2.554 289 G HA2 0.346 4.305 3.960 -0.000 0.000 0.238 289 G HA3 0.346 4.305 3.960 -0.000 0.000 0.238 289 G C 0.088 175.048 174.900 0.101 0.000 1.259 289 G CA 0.112 45.307 45.100 0.159 0.000 0.843 289 G HN 0.447 nan 8.290 nan 0.000 0.582 290 V N 1.940 121.869 119.914 0.025 0.000 2.644 290 V HA 0.741 4.861 4.120 -0.000 0.000 0.295 290 V C -0.717 175.419 176.094 0.070 0.000 1.053 290 V CA -0.914 61.326 62.300 -0.101 0.000 0.987 290 V CB 1.266 32.783 31.823 -0.511 0.000 1.006 290 V HN 0.567 nan 8.190 nan 0.000 0.472 291 F N 5.265 125.194 119.950 -0.035 0.000 2.522 291 F HA 0.810 5.337 4.527 -0.000 0.000 0.324 291 F C -0.152 175.697 175.800 0.081 0.000 1.077 291 F CA 0.024 58.048 58.000 0.040 0.000 0.944 291 F CB 2.033 41.063 39.000 0.049 0.000 1.175 291 F HN 0.601 nan 8.300 nan 0.000 0.468 292 S N 3.471 118.554 115.700 -1.028 0.000 2.588 292 S HA 0.484 4.954 4.470 -0.000 0.000 0.269 292 S C -2.227 171.942 174.600 -0.719 0.000 1.157 292 S CA -0.474 57.333 58.200 -0.656 0.000 0.824 292 S CB 1.218 64.417 63.200 -0.002 0.000 1.126 292 S HN 0.988 nan 8.310 nan 0.000 0.464 293 H N 0.477 119.272 119.070 -0.458 0.000 3.046 293 H HA 0.294 4.850 4.556 -0.000 0.000 0.361 293 H C 1.045 176.261 175.328 -0.186 0.000 1.235 293 H CA 0.090 55.860 56.048 -0.464 0.000 1.146 293 H CB 1.481 31.055 29.762 -0.314 0.000 1.859 293 H HN 0.900 nan 8.280 nan 0.000 0.548 294 C N 2.765 121.738 119.300 -0.545 0.000 2.446 294 C HA 0.333 4.793 4.460 -0.000 0.000 0.279 294 C C 0.995 175.998 174.990 0.022 0.000 1.366 294 C CA -0.039 58.868 59.018 -0.184 0.000 1.763 294 C CB -1.394 26.196 27.740 -0.250 0.000 1.929 294 C HN 0.666 nan 8.230 nan 0.000 0.509 295 L N -1.141 120.248 121.223 0.277 0.000 0.585 295 L HA -0.072 4.268 4.340 -0.000 0.000 0.356 295 L C -2.262 174.702 176.870 0.157 0.000 1.004 295 L CA -0.056 54.939 54.840 0.258 0.000 1.223 295 L CB -1.220 40.919 42.059 0.132 0.000 0.012 295 L HN 0.148 nan 8.230 nan 0.000 0.091 296 P HA 0.267 nan 4.420 nan 0.000 0.271 296 P C -0.953 176.371 177.300 0.041 0.000 1.218 296 P CA -0.208 62.936 63.100 0.073 0.000 0.780 296 P CB 1.295 33.019 31.700 0.040 0.000 0.901 297 L N 3.230 124.407 121.223 -0.078 0.000 2.356 297 L HA 0.447 4.787 4.340 -0.000 0.000 0.277 297 L C 0.134 176.906 176.870 -0.163 0.000 0.996 297 L CA -0.929 53.745 54.840 -0.277 0.000 0.822 297 L CB 1.423 43.214 42.059 -0.448 0.000 1.256 297 L HN 0.263 nan 8.230 nan 0.000 0.413 298 R N 5.052 125.458 120.500 -0.157 0.000 2.242 298 R HA 0.315 4.654 4.340 -0.000 0.000 0.334 298 R C -0.392 175.860 176.300 -0.080 0.000 1.071 298 R CA -0.464 55.586 56.100 -0.084 0.000 0.922 298 R CB 0.530 30.804 30.300 -0.043 0.000 1.023 298 R HN 0.569 nan 8.270 nan 0.000 0.458 299 R N 2.551 123.016 120.500 -0.059 0.000 2.623 299 R HA -0.037 4.303 4.340 -0.000 0.000 0.271 299 R C 0.295 176.572 176.300 -0.038 0.000 1.043 299 R CA -0.067 56.003 56.100 -0.050 0.000 1.083 299 R CB 0.292 30.570 30.300 -0.036 0.000 0.974 299 R HN 0.711 nan 8.270 nan 0.000 0.436 300 N N 0.043 118.717 118.700 -0.043 0.000 2.741 300 N HA -0.172 4.568 4.740 -0.000 0.000 0.250 300 N C 0.013 175.514 175.510 -0.014 0.000 1.115 300 N CA 1.023 54.053 53.050 -0.033 0.000 0.724 300 N CB -0.911 37.560 38.487 -0.027 0.000 1.090 300 N HN 0.371 nan 8.380 nan 0.000 0.558 301 V N -0.735 119.170 119.914 -0.015 0.000 3.442 301 V HA 0.151 4.270 4.120 -0.000 0.000 0.205 301 V C 1.880 177.974 176.094 -0.001 0.000 1.320 301 V CA 0.305 62.621 62.300 0.027 0.000 1.306 301 V CB 0.145 31.990 31.823 0.035 0.000 1.267 301 V HN 0.040 nan 8.190 nan 0.000 0.538 302 R N 1.148 121.610 120.500 -0.064 0.000 2.075 302 R HA 0.438 4.778 4.340 -0.000 0.000 0.226 302 R C 0.572 176.828 176.300 -0.074 0.000 1.114 302 R CA 1.272 57.313 56.100 -0.100 0.000 0.972 302 R CB -0.166 30.021 30.300 -0.188 0.000 0.869 302 R HN 0.515 nan 8.270 nan 0.000 0.437 303 A N 0.291 123.054 122.820 -0.095 0.000 2.594 303 A HA 0.456 4.776 4.320 -0.000 0.000 0.295 303 A C -0.398 177.113 177.584 -0.121 0.000 1.071 303 A CA -0.577 51.370 52.037 -0.150 0.000 0.685 303 A CB 1.182 20.045 19.000 -0.229 0.000 1.285 303 A HN 0.181 nan 8.150 nan 0.000 0.405 304 T N -0.954 113.518 114.554 -0.138 0.000 2.828 304 T HA 0.284 4.634 4.350 -0.000 0.000 0.290 304 T C 0.329 174.981 174.700 -0.081 0.000 1.019 304 T CA 0.249 62.292 62.100 -0.095 0.000 1.031 304 T CB 0.566 69.378 68.868 -0.094 0.000 1.001 304 T HN 0.463 nan 8.240 nan 0.000 0.531 305 D N 1.210 121.578 120.400 -0.054 0.000 2.123 305 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 305 D C 2.366 178.645 176.300 -0.035 0.000 0.992 305 D CA 1.759 55.737 54.000 -0.037 0.000 0.833 305 D CB -0.718 40.066 40.800 -0.028 0.000 0.954 305 D HN 0.773 nan 8.370 nan 0.000 0.455 306 A N 0.686 123.479 122.820 -0.045 0.000 1.908 306 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 306 A C 2.585 180.141 177.584 -0.046 0.000 1.181 306 A CA 1.399 53.411 52.037 -0.041 0.000 0.627 306 A CB -0.752 18.220 19.000 -0.047 0.000 0.818 306 A HN 0.165 nan 8.150 nan 0.000 0.445 307 V N -0.174 119.688 119.914 -0.087 0.000 2.358 307 V HA -0.245 3.874 4.120 -0.000 0.000 0.246 307 V C 2.627 178.706 176.094 -0.025 0.000 1.047 307 V CA 1.861 64.088 62.300 -0.122 0.000 1.035 307 V CB -0.619 31.010 31.823 -0.323 0.000 0.658 307 V HN 0.495 nan 8.190 nan 0.000 0.452 308 M N -0.347 119.252 119.600 -0.001 0.000 2.229 308 M HA -0.103 4.376 4.480 -0.000 0.000 0.264 308 M C 1.557 177.897 176.300 0.067 0.000 1.063 308 M CA 1.449 56.801 55.300 0.086 0.000 1.114 308 M CB -1.046 31.585 32.600 0.053 0.000 1.387 308 M HN 0.363 nan 8.290 nan 0.000 0.420 309 D N 0.274 120.693 120.400 0.031 0.000 2.339 309 D HA 0.053 4.693 4.640 -0.000 0.000 0.217 309 D C 0.695 177.012 176.300 0.028 0.000 1.050 309 D CA 0.124 54.140 54.000 0.026 0.000 0.856 309 D CB 0.265 41.072 40.800 0.011 0.000 0.922 309 D HN 0.310 nan 8.370 nan 0.000 0.518 310 S N 1.424 117.144 115.700 0.033 0.000 2.585 310 S HA 0.161 4.630 4.470 -0.000 0.000 0.273 310 S C -1.289 173.337 174.600 0.044 0.000 1.339 310 S CA -0.922 57.297 58.200 0.032 0.000 1.028 310 S CB 1.874 65.091 63.200 0.029 0.000 0.906 310 S HN -0.109 nan 8.310 nan 0.000 0.528 311 P HA -0.068 nan 4.420 nan 0.000 0.226 311 P C 0.443 177.765 177.300 0.036 0.000 1.153 311 P CA 0.981 64.102 63.100 0.036 0.000 0.777 311 P CB -0.292 31.429 31.700 0.035 0.000 0.794 312 N N -1.157 117.569 118.700 0.043 0.000 2.461 312 N HA 0.012 4.752 4.740 -0.000 0.000 0.188 312 N C 0.268 175.801 175.510 0.038 0.000 1.134 312 N CA -0.336 52.729 53.050 0.025 0.000 0.878 312 N CB -0.041 38.476 38.487 0.049 0.000 0.972 312 N HN 0.142 nan 8.380 nan 0.000 0.456 313 C N 1.848 121.200 119.300 0.087 0.000 2.394 313 C HA 0.320 4.780 4.460 -0.000 0.000 0.362 313 C C 1.276 176.287 174.990 0.034 0.000 1.268 313 C CA -0.773 58.329 59.018 0.139 0.000 1.828 313 C CB -1.235 26.631 27.740 0.211 0.000 2.442 313 C HN 0.417 nan 8.230 nan 0.000 0.549 314 I N 4.100 124.654 120.570 -0.026 0.000 3.877 314 I HA 0.363 4.532 4.170 -0.000 0.000 0.332 314 I C 1.417 177.523 176.117 -0.018 0.000 1.525 314 I CA 0.028 61.303 61.300 -0.042 0.000 1.146 314 I CB -0.296 37.640 38.000 -0.108 0.000 1.137 314 I HN 0.576 nan 8.210 nan 0.000 0.424 315 A N 2.060 124.874 122.820 -0.010 0.000 1.908 315 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 315 A C 2.143 179.742 177.584 0.026 0.000 1.181 315 A CA 1.582 53.623 52.037 0.007 0.000 0.627 315 A CB -0.386 18.623 19.000 0.015 0.000 0.818 315 A HN 0.493 nan 8.150 nan 0.000 0.445 316 I N 0.589 121.174 120.570 0.025 0.000 2.315 316 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 316 I C 1.661 177.791 176.117 0.021 0.000 1.117 316 I CA 1.277 62.591 61.300 0.023 0.000 1.404 316 I CB -1.594 36.420 38.000 0.023 0.000 1.071 316 I HN 0.313 nan 8.210 nan 0.000 0.419 317 D N 0.708 121.120 120.400 0.020 0.000 2.117 317 D HA -0.212 4.427 4.640 -0.000 0.000 0.198 317 D C 2.053 178.369 176.300 0.027 0.000 0.982 317 D CA 1.144 55.159 54.000 0.025 0.000 0.828 317 D CB 0.000 40.809 40.800 0.015 0.000 0.967 317 D HN 0.495 nan 8.370 nan 0.000 0.464 318 E N 0.893 121.108 120.200 0.025 0.000 2.077 318 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 318 E C 2.023 178.635 176.600 0.019 0.000 0.989 318 E CA 1.010 57.432 56.400 0.036 0.000 0.800 318 E CB 0.051 29.797 29.700 0.077 0.000 0.746 318 E HN 0.134 nan 8.360 nan 0.000 0.452 319 A N 1.219 124.049 122.820 0.016 0.000 1.902 319 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 319 A C 2.100 179.663 177.584 -0.035 0.000 1.181 319 A CA 1.644 53.680 52.037 -0.001 0.000 0.623 319 A CB -0.608 18.398 19.000 0.011 0.000 0.818 319 A HN 0.468 nan 8.150 nan 0.000 0.443 320 E N 0.057 120.242 120.200 -0.026 0.000 2.077 320 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 320 E C 1.424 177.938 176.600 -0.144 0.000 0.989 320 E CA 1.343 57.703 56.400 -0.065 0.000 0.800 320 E CB -0.190 29.520 29.700 0.017 0.000 0.746 320 E HN 0.533 nan 8.360 nan 0.000 0.452 321 N N 0.695 119.383 118.700 -0.019 0.000 2.443 321 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 321 N C 1.567 177.025 175.510 -0.086 0.000 1.037 321 N CA 0.514 53.580 53.050 0.025 0.000 0.896 321 N CB -0.210 38.319 38.487 0.070 0.000 0.959 321 N HN 0.151 nan 8.380 nan 0.000 0.442 322 R N 0.633 121.061 120.500 -0.120 0.000 2.091 322 R HA -0.093 4.246 4.340 -0.000 0.000 0.238 322 R C 2.068 178.210 176.300 -0.263 0.000 1.136 322 R CA 0.527 56.537 56.100 -0.151 0.000 0.959 322 R CB -1.069 29.166 30.300 -0.108 0.000 0.856 322 R HN 0.279 nan 8.270 nan 0.000 0.437 323 L N 0.827 121.850 121.223 -0.334 0.000 2.017 323 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 323 L C 2.292 178.943 176.870 -0.366 0.000 1.073 323 L CA 1.915 56.508 54.840 -0.411 0.000 0.745 323 L CB -0.580 41.182 42.059 -0.494 0.000 0.894 323 L HN 0.190 nan 8.230 nan 0.000 0.432 324 H N -0.647 118.365 119.070 -0.097 0.000 2.357 324 H HA -0.038 4.518 4.556 -0.000 0.000 0.301 324 H C 2.340 177.649 175.328 -0.031 0.000 1.082 324 H CA 1.950 57.974 56.048 -0.040 0.000 1.342 324 H CB -0.916 28.853 29.762 0.012 0.000 1.389 324 H HN 0.479 nan 8.280 nan 0.000 0.511 325 V N -0.341 119.585 119.914 0.019 0.000 2.548 325 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 325 V C 1.995 177.998 176.094 -0.152 0.000 1.055 325 V CA 1.355 63.625 62.300 -0.050 0.000 1.065 325 V CB -0.570 31.208 31.823 -0.074 0.000 0.681 325 V HN 0.187 nan 8.190 nan 0.000 0.462 326 Q N 0.439 120.091 119.800 -0.248 0.000 2.172 326 Q HA -0.096 4.243 4.340 -0.000 0.000 0.200 326 Q C 2.313 178.181 176.000 -0.221 0.000 0.964 326 Q CA 1.618 57.201 55.803 -0.366 0.000 0.855 326 Q CB -0.210 27.997 28.738 -0.885 0.000 0.918 326 Q HN 0.661 nan 8.270 nan 0.000 0.444 327 K N 0.338 120.623 120.400 -0.192 0.000 2.097 327 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 327 K C 2.072 178.697 176.600 0.042 0.000 1.050 327 K CA 1.083 57.248 56.287 -0.203 0.000 0.938 327 K CB -0.105 32.093 32.500 -0.502 0.000 0.718 327 K HN 0.129 nan 8.250 nan 0.000 0.442 328 A N 1.360 124.294 122.820 0.191 0.000 1.898 328 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 328 A C 2.101 179.709 177.584 0.041 0.000 1.181 328 A CA 1.224 53.402 52.037 0.236 0.000 0.620 328 A CB -0.533 18.532 19.000 0.108 0.000 0.819 328 A HN 0.158 nan 8.150 nan 0.000 0.442 329 I N -0.770 119.728 120.570 -0.120 0.000 2.179 329 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 329 I C 2.739 178.846 176.117 -0.016 0.000 1.088 329 I CA 1.565 62.722 61.300 -0.238 0.000 1.357 329 I CB -0.334 37.365 38.000 -0.502 0.000 1.051 329 I HN 0.327 nan 8.210 nan 0.000 0.409 330 M N 0.222 119.852 119.600 0.050 0.000 2.159 330 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 330 M C 2.531 178.900 176.300 0.114 0.000 1.063 330 M CA 1.921 57.286 55.300 0.109 0.000 1.110 330 M CB -0.503 32.168 32.600 0.118 0.000 1.374 330 M HN 0.328 nan 8.290 nan 0.000 0.411 331 A N 0.280 123.181 122.820 0.135 0.000 1.930 331 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 331 A C 2.343 180.012 177.584 0.141 0.000 1.175 331 A CA 1.790 53.930 52.037 0.172 0.000 0.627 331 A CB -0.759 18.430 19.000 0.315 0.000 0.815 331 A HN 0.493 nan 8.150 nan 0.000 0.443 332 A N -0.379 122.525 122.820 0.139 0.000 1.929 332 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 332 A C 2.097 179.787 177.584 0.177 0.000 1.176 332 A CA 1.292 53.426 52.037 0.161 0.000 0.628 332 A CB -0.461 18.667 19.000 0.214 0.000 0.816 332 A HN 0.452 nan 8.150 nan 0.000 0.444 333 L N -0.916 120.419 121.223 0.185 0.000 2.179 333 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 333 L C 1.443 178.382 176.870 0.116 0.000 1.096 333 L CA -0.008 54.937 54.840 0.175 0.000 0.779 333 L CB -0.459 41.725 42.059 0.208 0.000 0.922 333 L HN 0.235 nan 8.230 nan 0.000 0.443 334 V N 0.000 119.979 119.914 0.108 0.000 2.409 334 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 334 V CA 0.000 62.352 62.300 0.087 0.000 1.235 334 V CB 0.000 31.876 31.823 0.088 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556