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 1p1h_1_D DATA FIRST_RESID 10 DATA SEQUENCE TSVKVVTDKC TYKDNELLTK YSYENAVVTK TASGRFDVTP TVQDYVFKLD DATA SEQUENCE LKKPEKLGIM LIGLGGNNGS TLVASVLANK HNVEFQTKEG VKQPNYFGSM DATA SEQUENCE TQCSTLKLGI DAEGNDVYAP FNSLLPMVSP NDFVVSGWDI NNADLYEAMQ DATA SEQUENCE RSQVLEYDLQ QRLKAKMSLV KPLPSIYYPD FIAANQDERA NNCINLDEKG DATA SEQUENCE NVTTRGKWTH LQRIRRDIQN FKEENALDKV IVLWTANTER YVEVSPGVND DATA SEQUENCE TMENLLQSIK NDHEEIAPST IFAAASILEG VPYINGSPQN TFVPGLVQLA DATA SEQUENCE EHEGTFIAGD DLKSGQTKLK SVLAQFLVDA GIKPVSIASY NHLGNNDGYN DATA SEQUENCE LSXXXXXXXX XXXXXXXXXX IIASNDILYN DXXXXXXXXX XXXXXXXXXX DATA SEQUENCE DSKVAMDEYY SELMLGGHNR ISIHNVCEDS LLATPLIIDL LVMTEFCTRV DATA SEQUENCE SYKKVDPVKE DAGKFENFYP VLTFLSYWLK APLTRPGFHP VNGLNKQRTA DATA SEQUENCE LENFLRLLIG LPSQNELRFE ERLL 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.696 174.700 -0.007 0.000 1.109 10 T CA 0.000 62.101 62.100 0.001 0.000 1.349 10 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 11 S N 0.280 115.974 115.700 -0.010 0.000 2.588 11 S HA 0.850 5.321 4.470 0.002 0.000 0.275 11 S C -1.375 173.215 174.600 -0.016 0.000 1.130 11 S CA -0.738 57.453 58.200 -0.016 0.000 0.855 11 S CB 2.577 65.766 63.200 -0.020 0.000 1.116 11 S HN 0.626 nan 8.310 nan 0.000 0.472 12 V N 1.277 121.181 119.914 -0.018 0.000 2.686 12 V HA 0.714 4.835 4.120 0.002 0.000 0.306 12 V C -0.939 175.154 176.094 -0.000 0.000 1.065 12 V CA -0.613 61.678 62.300 -0.015 0.000 0.894 12 V CB 1.920 33.724 31.823 -0.030 0.000 1.004 12 V HN 0.942 nan 8.190 nan 0.000 0.424 13 K N 3.389 123.792 120.400 0.005 0.000 2.483 13 K HA 0.662 4.984 4.320 0.002 0.000 0.256 13 K C -1.258 175.359 176.600 0.028 0.000 0.961 13 K CA -0.342 55.960 56.287 0.025 0.000 0.873 13 K CB 1.664 34.173 32.500 0.016 0.000 1.107 13 K HN 0.457 nan 8.250 nan 0.000 0.432 14 V N 4.744 124.685 119.914 0.044 0.000 2.407 14 V HA 0.318 4.439 4.120 0.002 0.000 0.278 14 V C -0.224 175.897 176.094 0.045 0.000 1.037 14 V CA -1.042 61.278 62.300 0.032 0.000 0.900 14 V CB 1.651 33.487 31.823 0.022 0.000 0.983 14 V HN 0.467 nan 8.190 nan 0.000 0.459 15 V N 5.016 124.949 119.914 0.033 0.000 2.387 15 V HA 0.462 4.583 4.120 0.002 0.000 0.260 15 V C 0.383 176.497 176.094 0.033 0.000 1.054 15 V CA 0.443 62.764 62.300 0.036 0.000 0.967 15 V CB 0.614 32.453 31.823 0.027 0.000 1.036 15 V HN 1.032 nan 8.190 nan 0.000 0.481 16 T N 2.247 116.824 114.554 0.038 0.000 2.942 16 T HA 0.282 4.633 4.350 0.002 0.000 0.327 16 T C 0.029 174.748 174.700 0.032 0.000 1.360 16 T CA -0.388 61.732 62.100 0.033 0.000 1.055 16 T CB 1.777 70.664 68.868 0.032 0.000 1.261 16 T HN 0.739 nan 8.240 nan 0.000 0.485 17 D N 2.233 122.653 120.400 0.033 0.000 2.339 17 D HA 0.130 4.771 4.640 0.002 0.000 0.217 17 D C 1.038 177.359 176.300 0.035 0.000 1.050 17 D CA 0.088 54.107 54.000 0.032 0.000 0.856 17 D CB 0.204 41.024 40.800 0.032 0.000 0.922 17 D HN 0.573 nan 8.370 nan 0.000 0.518 18 K N -0.504 119.921 120.400 0.041 0.000 2.400 18 K HA 0.154 4.475 4.320 0.002 0.000 0.194 18 K C 0.020 176.643 176.600 0.038 0.000 1.033 18 K CA 0.170 56.494 56.287 0.061 0.000 1.021 18 K CB 0.419 32.974 32.500 0.092 0.000 0.808 18 K HN 0.124 nan 8.250 nan 0.000 0.505 19 C N 1.417 120.707 119.300 -0.016 0.000 2.379 19 C HA 0.438 4.899 4.460 0.002 0.000 0.323 19 C C 0.069 174.955 174.990 -0.173 0.000 1.262 19 C CA -0.905 58.041 59.018 -0.120 0.000 1.581 19 C CB 1.266 28.890 27.740 -0.193 0.000 2.221 19 C HN 0.193 nan 8.230 nan 0.000 0.497 20 T N 2.231 116.657 114.554 -0.213 0.000 2.841 20 T HA 0.486 4.837 4.350 0.002 0.000 0.283 20 T C -1.248 173.292 174.700 -0.267 0.000 1.000 20 T CA -0.311 61.699 62.100 -0.150 0.000 0.977 20 T CB 0.880 69.728 68.868 -0.033 0.000 0.979 20 T HN 0.468 nan 8.240 nan 0.000 0.446 21 Y N 2.170 122.485 120.300 0.024 0.000 2.369 21 Y HA 0.430 4.981 4.550 0.002 0.000 0.337 21 Y C 0.999 176.902 175.900 0.005 0.000 0.961 21 Y CA -0.874 57.233 58.100 0.011 0.000 1.186 21 Y CB 1.025 39.489 38.460 0.007 0.000 1.139 21 Y HN 0.497 nan 8.280 nan 0.000 0.494 22 K N 1.316 121.802 120.400 0.143 0.000 2.894 22 K HA 0.089 4.410 4.320 0.002 0.000 0.325 22 K C 0.695 177.341 176.600 0.076 0.000 0.984 22 K CA -0.544 55.791 56.287 0.079 0.000 1.266 22 K CB 0.268 32.787 32.500 0.032 0.000 1.423 22 K HN 0.562 nan 8.250 nan 0.000 0.614 23 D N 0.966 121.389 120.400 0.038 0.000 2.127 23 D HA -0.158 4.483 4.640 0.002 0.000 0.206 23 D C 0.731 177.045 176.300 0.024 0.000 0.989 23 D CA 1.655 55.668 54.000 0.022 0.000 0.877 23 D CB -0.175 40.629 40.800 0.006 0.000 1.042 23 D HN 0.386 nan 8.370 nan 0.000 0.455 24 N N -0.016 118.693 118.700 0.016 0.000 2.351 24 N HA 0.071 4.812 4.740 0.002 0.000 0.254 24 N C -0.719 174.807 175.510 0.028 0.000 1.241 24 N CA -0.124 52.935 53.050 0.014 0.000 0.883 24 N CB 1.045 39.527 38.487 -0.008 0.000 1.202 24 N HN 0.009 nan 8.380 nan 0.000 0.512 25 E N 0.749 120.978 120.200 0.048 0.000 2.235 25 E HA 0.509 4.860 4.350 0.002 0.000 0.265 25 E C -1.556 175.100 176.600 0.094 0.000 0.940 25 E CA -0.722 55.692 56.400 0.023 0.000 0.819 25 E CB 1.721 31.396 29.700 -0.041 0.000 1.206 25 E HN 0.029 nan 8.360 nan 0.000 0.409 26 L N 3.210 124.441 121.223 0.014 0.000 2.409 26 L HA 0.528 4.869 4.340 0.002 0.000 0.272 26 L C -2.027 174.789 176.870 -0.090 0.000 0.980 26 L CA -0.348 54.439 54.840 -0.088 0.000 0.826 26 L CB 1.207 43.237 42.059 -0.049 0.000 1.268 26 L HN 0.525 nan 8.230 nan 0.000 0.407 27 L N 4.853 126.012 121.223 -0.107 0.000 2.305 27 L HA 0.689 5.030 4.340 0.002 0.000 0.284 27 L C -0.456 176.438 176.870 0.039 0.000 1.013 27 L CA -0.298 54.552 54.840 0.017 0.000 0.819 27 L CB 2.016 44.104 42.059 0.049 0.000 1.227 27 L HN 0.625 nan 8.230 nan 0.000 0.417 28 T N 2.320 116.974 114.554 0.166 0.000 2.841 28 T HA 0.371 4.722 4.350 0.002 0.000 0.285 28 T C -0.416 174.481 174.700 0.329 0.000 0.991 28 T CA -0.846 61.369 62.100 0.193 0.000 0.966 28 T CB 1.640 70.610 68.868 0.170 0.000 0.962 28 T HN 0.364 nan 8.240 nan 0.000 0.438 29 K N 2.281 122.840 120.400 0.264 0.000 2.218 29 K HA 0.524 4.845 4.320 0.002 0.000 0.276 29 K C -1.148 175.699 176.600 0.412 0.000 1.022 29 K CA -0.691 55.773 56.287 0.295 0.000 0.946 29 K CB 1.037 33.645 32.500 0.181 0.000 1.000 29 K HN 0.671 nan 8.250 nan 0.000 0.468 30 Y N 0.139 120.634 120.300 0.324 0.000 2.442 30 Y HA 0.166 4.717 4.550 0.002 0.000 0.330 30 Y C -1.220 174.890 175.900 0.351 0.000 1.100 30 Y CA -0.620 57.684 58.100 0.340 0.000 1.034 30 Y CB 2.052 40.781 38.460 0.449 0.000 1.285 30 Y HN 0.558 nan 8.280 nan 0.000 0.440 31 S N 6.301 121.713 115.700 -0.481 0.000 2.420 31 S HA 0.274 4.745 4.470 0.002 0.000 0.313 31 S C -1.394 172.861 174.600 -0.576 0.000 1.079 31 S CA -0.351 57.649 58.200 -0.334 0.000 1.104 31 S CB -0.108 62.983 63.200 -0.181 0.000 0.969 31 S HN 0.608 nan 8.310 nan 0.000 0.471 32 Y N 4.318 124.447 120.300 -0.286 0.000 2.383 32 Y HA 0.395 4.946 4.550 0.002 0.000 0.344 32 Y C 0.176 176.085 175.900 0.015 0.000 0.986 32 Y CA -0.239 57.836 58.100 -0.043 0.000 1.175 32 Y CB 0.461 39.170 38.460 0.415 0.000 1.152 32 Y HN 0.592 nan 8.280 nan 0.000 0.511 33 E N 5.611 125.493 120.200 -0.529 0.000 2.191 33 E HA 0.362 4.713 4.350 0.002 0.000 0.274 33 E C -1.030 175.187 176.600 -0.639 0.000 0.948 33 E CA -0.823 55.306 56.400 -0.451 0.000 0.802 33 E CB 1.980 31.543 29.700 -0.229 0.000 1.137 33 E HN 0.798 nan 8.360 nan 0.000 0.397 34 N N 0.183 118.648 118.700 -0.392 0.000 3.449 34 N HA 0.686 5.427 4.740 0.002 0.000 0.312 34 N C -2.074 173.365 175.510 -0.118 0.000 1.557 34 N CA -0.600 52.297 53.050 -0.256 0.000 0.864 34 N CB 1.604 39.960 38.487 -0.219 0.000 1.799 34 N HN 0.408 nan 8.380 nan 0.000 0.554 35 A N 0.631 123.416 122.820 -0.058 0.000 2.566 35 A HA 0.522 4.844 4.320 0.002 0.000 0.297 35 A C -1.662 175.918 177.584 -0.006 0.000 1.059 35 A CA -0.383 51.636 52.037 -0.030 0.000 0.691 35 A CB 1.214 20.196 19.000 -0.031 0.000 1.282 35 A HN 0.237 nan 8.150 nan 0.000 0.401 36 V N 1.780 121.695 119.914 0.002 0.000 2.427 36 V HA 0.578 4.699 4.120 0.002 0.000 0.286 36 V C -0.105 176.003 176.094 0.023 0.000 1.034 36 V CA -0.473 61.833 62.300 0.010 0.000 0.893 36 V CB 1.373 33.201 31.823 0.007 0.000 0.982 36 V HN 0.709 nan 8.190 nan 0.000 0.452 37 V N 3.280 123.217 119.914 0.038 0.000 2.715 37 V HA 0.673 4.794 4.120 0.002 0.000 0.310 37 V C 0.066 176.207 176.094 0.080 0.000 1.054 37 V CA -0.424 61.926 62.300 0.083 0.000 0.928 37 V CB 2.073 33.973 31.823 0.129 0.000 1.007 37 V HN 0.913 nan 8.190 nan 0.000 0.437 38 T N 3.869 118.473 114.554 0.083 0.000 3.066 38 T HA 0.310 4.661 4.350 0.002 0.000 0.318 38 T C -0.718 173.962 174.700 -0.033 0.000 0.979 38 T CA -0.627 61.487 62.100 0.022 0.000 1.025 38 T CB 0.508 69.376 68.868 -0.001 0.000 1.002 38 T HN 0.741 nan 8.240 nan 0.000 0.453 39 K N 4.093 124.416 120.400 -0.127 0.000 2.316 39 K HA 0.337 4.658 4.320 0.002 0.000 0.289 39 K C 0.404 176.850 176.600 -0.257 0.000 1.070 39 K CA -0.296 55.751 56.287 -0.399 0.000 0.928 39 K CB 0.764 32.845 32.500 -0.699 0.000 1.039 39 K HN 0.614 nan 8.250 nan 0.000 0.480 40 T N 2.751 117.170 114.554 -0.225 0.000 2.860 40 T HA 0.184 4.535 4.350 0.002 0.000 0.299 40 T C 1.442 176.054 174.700 -0.147 0.000 1.045 40 T CA 0.256 62.271 62.100 -0.142 0.000 1.071 40 T CB 0.978 69.786 68.868 -0.100 0.000 0.985 40 T HN 0.697 nan 8.240 nan 0.000 0.537 41 A N 2.507 125.268 122.820 -0.098 0.000 1.948 41 A HA -0.084 4.237 4.320 0.002 0.000 0.220 41 A C 2.350 179.886 177.584 -0.081 0.000 1.177 41 A CA 2.323 54.311 52.037 -0.082 0.000 0.636 41 A CB -1.123 17.844 19.000 -0.055 0.000 0.815 41 A HN 1.071 nan 8.150 nan 0.000 0.449 42 S N -1.567 114.087 115.700 -0.076 0.000 2.660 42 S HA 0.330 4.801 4.470 0.002 0.000 0.228 42 S C 1.416 175.968 174.600 -0.080 0.000 0.966 42 S CA 1.004 59.167 58.200 -0.062 0.000 0.940 42 S CB -0.681 62.491 63.200 -0.046 0.000 0.773 42 S HN 1.959 nan 8.310 nan 0.000 0.535 43 G N 1.304 110.024 108.800 -0.134 0.000 2.159 43 G HA2 -0.319 3.643 3.960 0.002 0.000 0.256 43 G HA3 -0.319 3.643 3.960 0.002 0.000 0.256 43 G C 0.084 174.832 174.900 -0.254 0.000 0.977 43 G CA 0.155 45.142 45.100 -0.188 0.000 0.652 43 G HN 0.742 nan 8.290 nan 0.000 0.531 44 R N -0.381 119.999 120.500 -0.200 0.000 2.441 44 R HA 0.597 4.939 4.340 0.002 0.000 0.284 44 R C -0.722 175.441 176.300 -0.227 0.000 1.070 44 R CA -0.570 55.457 56.100 -0.122 0.000 1.047 44 R CB 0.160 30.435 30.300 -0.041 0.000 1.016 44 R HN 0.010 nan 8.270 nan 0.000 0.477 45 F N 2.646 122.593 119.950 -0.004 0.000 2.404 45 F HA 0.245 4.773 4.527 0.002 0.000 0.354 45 F C 0.082 175.877 175.800 -0.007 0.000 1.122 45 F CA -0.429 57.567 58.000 -0.006 0.000 1.080 45 F CB 1.482 40.479 39.000 -0.005 0.000 1.131 45 F HN 0.319 nan 8.300 nan 0.000 0.471 46 D N 3.764 124.249 120.400 0.142 0.000 2.329 46 D HA 0.318 4.959 4.640 0.002 0.000 0.232 46 D C -0.725 175.628 176.300 0.088 0.000 1.088 46 D CA -0.043 54.007 54.000 0.083 0.000 0.835 46 D CB 2.433 43.254 40.800 0.035 0.000 1.078 46 D HN 0.127 nan 8.370 nan 0.000 0.495 47 V N 2.860 122.814 119.914 0.068 0.000 2.334 47 V HA 0.232 4.353 4.120 0.002 0.000 0.281 47 V C 0.272 176.378 176.094 0.021 0.000 1.016 47 V CA -0.454 61.873 62.300 0.044 0.000 0.832 47 V CB 1.664 33.505 31.823 0.030 0.000 0.999 47 V HN 0.446 nan 8.190 nan 0.000 0.439 48 T N 7.894 122.457 114.554 0.014 0.000 2.781 48 T HA 0.376 4.727 4.350 0.002 0.000 0.305 48 T C -2.531 172.165 174.700 -0.007 0.000 1.001 48 T CA -1.216 60.885 62.100 0.003 0.000 0.950 48 T CB 1.392 70.261 68.868 0.003 0.000 0.955 48 T HN 0.371 nan 8.240 nan 0.000 0.471 49 P HA 0.253 nan 4.420 nan 0.000 0.269 49 P C -0.106 177.174 177.300 -0.033 0.000 1.215 49 P CA -0.204 62.878 63.100 -0.031 0.000 0.780 49 P CB 0.518 32.200 31.700 -0.031 0.000 0.898 50 T N -1.277 113.246 114.554 -0.051 0.000 2.903 50 T HA 0.719 5.070 4.350 0.002 0.000 0.299 50 T C -1.005 173.654 174.700 -0.068 0.000 1.093 50 T CA -0.707 61.368 62.100 -0.042 0.000 1.002 50 T CB 1.002 69.860 68.868 -0.017 0.000 1.127 50 T HN 0.057 nan 8.240 nan 0.000 0.488 51 V N 1.662 121.551 119.914 -0.040 0.000 2.888 51 V HA 0.795 4.916 4.120 0.002 0.000 0.309 51 V C -1.264 174.832 176.094 0.003 0.000 1.114 51 V CA -0.720 61.555 62.300 -0.042 0.000 0.940 51 V CB 2.017 33.810 31.823 -0.051 0.000 1.021 51 V HN 1.088 nan 8.190 nan 0.000 0.426 52 Q N 2.401 122.235 119.800 0.057 0.000 2.295 52 Q HA 0.458 4.799 4.340 0.002 0.000 0.259 52 Q C -1.594 174.380 176.000 -0.043 0.000 0.966 52 Q CA -0.392 55.411 55.803 -0.000 0.000 0.763 52 Q CB 1.693 30.478 28.738 0.079 0.000 1.283 52 Q HN 0.750 nan 8.270 nan 0.000 0.445 53 D N 2.920 123.239 120.400 -0.136 0.000 2.304 53 D HA 0.382 5.023 4.640 0.002 0.000 0.247 53 D C -0.645 175.534 176.300 -0.201 0.000 1.089 53 D CA 0.538 54.499 54.000 -0.064 0.000 0.910 53 D CB 0.509 41.286 40.800 -0.038 0.000 1.199 53 D HN 0.428 nan 8.370 nan 0.000 0.426 54 Y N -0.758 119.620 120.300 0.130 0.000 2.638 54 Y HA 0.570 5.121 4.550 0.002 0.000 0.339 54 Y C -0.437 175.519 175.900 0.094 0.000 1.084 54 Y CA -1.099 57.038 58.100 0.063 0.000 1.068 54 Y CB 1.750 40.215 38.460 0.008 0.000 1.294 54 Y HN 0.003 nan 8.280 nan 0.000 0.480 55 V N 2.239 122.246 119.914 0.155 0.000 2.525 55 V HA 0.411 4.532 4.120 0.002 0.000 0.299 55 V C -1.233 174.980 176.094 0.199 0.000 1.034 55 V CA -1.004 61.431 62.300 0.224 0.000 0.863 55 V CB 1.246 33.178 31.823 0.181 0.000 0.999 55 V HN 0.494 nan 8.190 nan 0.000 0.423 56 F N 3.075 123.291 119.950 0.444 0.000 2.450 56 F HA 0.638 5.166 4.527 0.001 0.000 0.332 56 F C 0.269 176.238 175.800 0.282 0.000 1.093 56 F CA -0.508 57.751 58.000 0.433 0.000 1.003 56 F CB 1.840 41.036 39.000 0.328 0.000 1.151 56 F HN 0.303 nan 8.300 nan 0.000 0.474 57 K N 3.591 124.184 120.400 0.322 0.000 2.376 57 K HA 0.653 4.974 4.320 0.002 0.000 0.257 57 K C -1.968 174.625 176.600 -0.012 0.000 0.939 57 K CA -0.864 55.382 56.287 -0.067 0.000 0.809 57 K CB 1.586 33.648 32.500 -0.730 0.000 1.121 57 K HN 0.608 nan 8.250 nan 0.000 0.425 58 L N 3.751 124.946 121.223 -0.046 0.000 2.349 58 L HA 0.398 4.739 4.340 0.002 0.000 0.278 58 L C -1.036 175.775 176.870 -0.099 0.000 0.996 58 L CA -0.302 54.483 54.840 -0.092 0.000 0.825 58 L CB 1.652 43.657 42.059 -0.091 0.000 1.243 58 L HN 0.615 nan 8.230 nan 0.000 0.412 59 D N 4.564 124.885 120.400 -0.132 0.000 2.344 59 D HA 0.120 4.761 4.640 0.002 0.000 0.253 59 D C 1.037 177.292 176.300 -0.076 0.000 1.255 59 D CA 0.191 54.132 54.000 -0.098 0.000 0.894 59 D CB 0.905 41.640 40.800 -0.108 0.000 1.067 59 D HN 0.727 nan 8.370 nan 0.000 0.492 60 L N 3.199 124.407 121.223 -0.025 0.000 2.376 60 L HA -0.018 4.323 4.340 0.002 0.000 0.219 60 L C 1.589 178.456 176.870 -0.006 0.000 1.133 60 L CA 0.544 55.386 54.840 0.003 0.000 0.816 60 L CB -0.191 41.892 42.059 0.040 0.000 0.933 60 L HN 0.198 nan 8.230 nan 0.000 0.449 61 K N 2.666 123.055 120.400 -0.019 0.000 2.220 61 K HA 0.093 4.414 4.320 0.002 0.000 0.283 61 K C 0.027 176.617 176.600 -0.016 0.000 1.098 61 K CA -0.284 55.993 56.287 -0.017 0.000 0.928 61 K CB 0.295 32.782 32.500 -0.021 0.000 1.214 61 K HN 0.105 nan 8.250 nan 0.000 0.442 62 K N 3.431 123.831 120.400 0.000 0.000 2.126 62 K HA 0.353 4.674 4.320 0.002 0.000 0.257 62 K C -2.474 174.133 176.600 0.012 0.000 1.007 62 K CA -1.841 54.454 56.287 0.013 0.000 0.928 62 K CB 0.278 32.803 32.500 0.043 0.000 1.013 62 K HN 0.182 nan 8.250 nan 0.000 0.473 63 P HA -0.021 nan 4.420 nan 0.000 0.268 63 P C 0.084 177.398 177.300 0.024 0.000 1.205 63 P CA -0.117 62.993 63.100 0.018 0.000 0.771 63 P CB 0.816 32.532 31.700 0.027 0.000 0.858 64 E N 2.335 122.541 120.200 0.011 0.000 2.150 64 E HA -0.112 4.240 4.350 0.002 0.000 0.193 64 E C -0.075 176.537 176.600 0.020 0.000 0.985 64 E CA 1.060 57.465 56.400 0.008 0.000 0.814 64 E CB 0.249 29.947 29.700 -0.003 0.000 0.752 64 E HN 0.289 nan 8.360 nan 0.000 0.466 65 K N 0.598 121.013 120.400 0.025 0.000 2.468 65 K HA 0.304 4.625 4.320 0.002 0.000 0.252 65 K C -1.316 175.320 176.600 0.059 0.000 0.932 65 K CA -0.867 55.447 56.287 0.045 0.000 0.794 65 K CB 2.199 34.707 32.500 0.013 0.000 1.241 65 K HN -0.022 nan 8.250 nan 0.000 0.428 66 L N 1.168 122.465 121.223 0.123 0.000 2.325 66 L HA 0.508 4.849 4.340 0.002 0.000 0.281 66 L C -0.028 176.890 176.870 0.079 0.000 1.004 66 L CA -0.002 54.899 54.840 0.101 0.000 0.823 66 L CB 1.649 43.798 42.059 0.150 0.000 1.236 66 L HN 0.733 nan 8.230 nan 0.000 0.415 67 G N 6.147 114.988 108.800 0.068 0.000 2.380 67 G HA2 0.506 4.467 3.960 0.002 0.000 0.262 67 G HA3 0.506 4.467 3.960 0.002 0.000 0.262 67 G C -0.624 174.364 174.900 0.146 0.000 1.243 67 G CA -0.354 44.873 45.100 0.211 0.000 0.865 67 G HN 0.484 nan 8.290 nan 0.000 0.513 68 I N 2.518 123.150 120.570 0.102 0.000 2.466 68 I HA 0.347 4.519 4.170 0.002 0.000 0.289 68 I C -0.144 175.835 176.117 -0.230 0.000 1.026 68 I CA -0.646 60.574 61.300 -0.134 0.000 1.078 68 I CB 1.818 39.636 38.000 -0.304 0.000 1.249 68 I HN 0.366 nan 8.210 nan 0.000 0.429 69 M N 6.674 126.139 119.600 -0.225 0.000 2.085 69 M HA 0.417 4.898 4.480 0.002 0.000 0.309 69 M C -1.207 175.014 176.300 -0.131 0.000 0.947 69 M CA -0.859 54.225 55.300 -0.360 0.000 0.918 69 M CB 2.117 34.480 32.600 -0.395 0.000 1.504 69 M HN 0.192 nan 8.290 nan 0.000 0.420 70 L N 4.399 125.508 121.223 -0.189 0.000 2.307 70 L HA 0.550 4.891 4.340 0.002 0.000 0.282 70 L C -0.275 176.565 176.870 -0.050 0.000 1.051 70 L CA -0.261 54.509 54.840 -0.117 0.000 0.804 70 L CB 1.326 43.290 42.059 -0.159 0.000 1.197 70 L HN 0.592 nan 8.230 nan 0.000 0.431 71 I N 2.995 123.480 120.570 -0.141 0.000 2.297 71 I HA 0.459 4.630 4.170 0.002 0.000 0.291 71 I C 0.921 176.719 176.117 -0.530 0.000 1.033 71 I CA 0.071 61.150 61.300 -0.369 0.000 1.253 71 I CB 0.841 38.333 38.000 -0.846 0.000 1.396 71 I HN 0.797 nan 8.210 nan 0.000 0.476 72 G N 4.651 113.225 108.800 -0.377 0.000 2.135 72 G HA2 -0.234 3.727 3.960 0.002 0.000 0.183 72 G HA3 -0.234 3.727 3.960 0.002 0.000 0.183 72 G C 0.545 175.313 174.900 -0.219 0.000 1.004 72 G CA -0.053 44.841 45.100 -0.344 0.000 0.677 72 G HN 0.606 nan 8.290 nan 0.000 0.512 73 L N 1.007 122.123 121.223 -0.178 0.000 2.189 73 L HA 0.173 4.514 4.340 0.002 0.000 0.214 73 L C 2.312 179.111 176.870 -0.120 0.000 1.097 73 L CA 3.164 57.916 54.840 -0.148 0.000 0.764 73 L CB -0.262 41.701 42.059 -0.161 0.000 0.900 73 L HN 0.467 nan 8.230 nan 0.000 0.436 74 G N -1.384 107.347 108.800 -0.115 0.000 3.141 74 G HA2 0.306 4.267 3.960 0.002 0.000 0.218 74 G HA3 0.306 4.267 3.960 0.002 0.000 0.218 74 G C 0.723 175.568 174.900 -0.091 0.000 1.170 74 G CA 0.229 45.272 45.100 -0.094 0.000 0.769 74 G HN 0.597 nan 8.290 nan 0.000 0.546 75 G N 0.193 108.932 108.800 -0.101 0.000 2.510 75 G HA2 0.260 4.221 3.960 0.002 0.000 0.280 75 G HA3 0.260 4.221 3.960 0.002 0.000 0.280 75 G C 0.820 175.678 174.900 -0.069 0.000 1.386 75 G CA -0.370 44.679 45.100 -0.085 0.000 1.047 75 G HN 0.091 nan 8.290 nan 0.000 0.527 76 N N 0.111 118.779 118.700 -0.054 0.000 2.058 76 N HA -0.118 4.623 4.740 0.002 0.000 0.191 76 N C 2.088 177.574 175.510 -0.040 0.000 1.037 76 N CA 1.215 54.240 53.050 -0.042 0.000 0.848 76 N CB -0.194 38.278 38.487 -0.026 0.000 1.021 76 N HN 0.382 nan 8.380 nan 0.000 0.422 77 N N 0.105 118.782 118.700 -0.039 0.000 2.084 77 N HA -0.057 4.684 4.740 0.002 0.000 0.190 77 N C 1.825 177.310 175.510 -0.042 0.000 1.030 77 N CA 1.383 54.413 53.050 -0.032 0.000 0.849 77 N CB -0.933 37.534 38.487 -0.033 0.000 1.012 77 N HN 0.320 nan 8.380 nan 0.000 0.423 78 G N 0.477 109.236 108.800 -0.068 0.000 2.421 78 G HA2 -0.246 3.715 3.960 0.002 0.000 0.216 78 G HA3 -0.246 3.715 3.960 0.002 0.000 0.216 78 G C 1.724 176.589 174.900 -0.059 0.000 1.171 78 G CA 1.580 46.634 45.100 -0.077 0.000 0.775 78 G HN 0.515 nan 8.290 nan 0.000 0.543 79 S N -0.054 115.611 115.700 -0.060 0.000 2.387 79 S HA -0.085 4.387 4.470 0.002 0.000 0.226 79 S C 2.223 176.799 174.600 -0.041 0.000 1.026 79 S CA 1.942 60.110 58.200 -0.053 0.000 0.972 79 S CB -0.697 62.464 63.200 -0.064 0.000 0.814 79 S HN 0.246 nan 8.310 nan 0.000 0.477 80 T N 2.605 117.137 114.554 -0.037 0.000 2.904 80 T HA 0.113 4.464 4.350 0.002 0.000 0.267 80 T C 1.633 176.332 174.700 -0.002 0.000 1.059 80 T CA 1.117 63.200 62.100 -0.029 0.000 1.137 80 T CB -0.474 68.380 68.868 -0.023 0.000 0.879 80 T HN 0.311 nan 8.240 nan 0.000 0.467 81 L N 1.425 122.654 121.223 0.010 0.000 2.005 81 L HA -0.012 4.329 4.340 0.002 0.000 0.207 81 L C 2.420 179.330 176.870 0.066 0.000 1.072 81 L CA 1.558 56.428 54.840 0.050 0.000 0.744 81 L CB -0.735 41.345 42.059 0.036 0.000 0.895 81 L HN 0.045 nan 8.230 nan 0.000 0.433 82 V N 0.347 120.281 119.914 0.033 0.000 2.392 82 V HA -0.309 3.812 4.120 0.002 0.000 0.249 82 V C 2.821 178.937 176.094 0.036 0.000 1.059 82 V CA 1.643 63.968 62.300 0.042 0.000 1.051 82 V CB -1.500 30.329 31.823 0.010 0.000 0.658 82 V HN 0.628 nan 8.190 nan 0.000 0.455 83 A N 0.778 123.601 122.820 0.005 0.000 1.902 83 A HA -0.217 4.104 4.320 0.002 0.000 0.217 83 A C 2.573 180.139 177.584 -0.029 0.000 1.181 83 A CA 2.321 54.343 52.037 -0.024 0.000 0.623 83 A CB -0.752 18.210 19.000 -0.063 0.000 0.818 83 A HN 0.695 nan 8.150 nan 0.000 0.443 84 S N -0.404 115.295 115.700 -0.002 0.000 2.368 84 S HA -0.121 4.350 4.470 0.002 0.000 0.224 84 S C 1.783 176.403 174.600 0.035 0.000 1.029 84 S CA 1.443 59.637 58.200 -0.009 0.000 0.988 84 S CB -0.976 62.284 63.200 0.100 0.000 0.838 84 S HN 0.244 nan 8.310 nan 0.000 0.462 85 V N 2.359 122.353 119.914 0.134 0.000 2.295 85 V HA -0.125 3.996 4.120 0.002 0.000 0.246 85 V C 2.649 178.784 176.094 0.069 0.000 1.049 85 V CA 1.931 64.319 62.300 0.146 0.000 1.024 85 V CB -0.899 31.018 31.823 0.156 0.000 0.648 85 V HN 0.458 nan 8.190 nan 0.000 0.447 86 L N -0.009 121.259 121.223 0.076 0.000 2.017 86 L HA -0.178 4.163 4.340 0.002 0.000 0.208 86 L C 2.762 179.696 176.870 0.107 0.000 1.073 86 L CA 1.742 56.660 54.840 0.130 0.000 0.745 86 L CB -0.871 41.253 42.059 0.110 0.000 0.894 86 L HN 0.366 nan 8.230 nan 0.000 0.432 87 A N 0.315 123.140 122.820 0.007 0.000 1.902 87 A HA -0.242 4.079 4.320 0.002 0.000 0.217 87 A C 2.003 179.544 177.584 -0.071 0.000 1.181 87 A CA 2.379 54.397 52.037 -0.032 0.000 0.623 87 A CB -0.766 18.172 19.000 -0.104 0.000 0.818 87 A HN 0.479 nan 8.150 nan 0.000 0.443 88 N N -0.695 117.907 118.700 -0.164 0.000 2.171 88 N HA -0.098 4.643 4.740 0.002 0.000 0.184 88 N C 1.766 177.200 175.510 -0.127 0.000 1.021 88 N CA 1.416 54.330 53.050 -0.226 0.000 0.854 88 N CB -0.182 37.995 38.487 -0.517 0.000 0.994 88 N HN 0.580 nan 8.380 nan 0.000 0.426 89 K N 0.289 120.614 120.400 -0.125 0.000 2.063 89 K HA -0.142 4.179 4.320 0.002 0.000 0.208 89 K C 0.489 176.852 176.600 -0.396 0.000 1.048 89 K CA 1.464 57.595 56.287 -0.259 0.000 0.928 89 K CB -0.044 32.249 32.500 -0.345 0.000 0.713 89 K HN 0.417 nan 8.250 nan 0.000 0.442 90 H N -0.207 118.849 119.070 -0.023 0.000 2.505 90 H HA 0.221 4.778 4.556 0.002 0.000 0.289 90 H C -0.766 174.546 175.328 -0.025 0.000 1.052 90 H CA 0.000 56.035 56.048 -0.022 0.000 1.156 90 H CB 0.079 29.829 29.762 -0.020 0.000 1.507 90 H HN 0.330 nan 8.280 nan 0.000 0.548 91 N N 0.117 118.826 118.700 0.015 0.000 2.686 91 N HA -0.168 4.573 4.740 0.002 0.000 0.261 91 N C -1.092 174.437 175.510 0.032 0.000 1.001 91 N CA 0.332 53.383 53.050 0.001 0.000 0.764 91 N CB -1.013 37.471 38.487 -0.006 0.000 0.898 91 N HN 0.110 nan 8.380 nan 0.000 0.544 92 V N 0.867 120.811 119.914 0.050 0.000 2.352 92 V HA 0.034 4.155 4.120 0.002 0.000 0.253 92 V C 1.038 177.215 176.094 0.138 0.000 1.083 92 V CA -0.346 61.996 62.300 0.070 0.000 0.993 92 V CB -0.050 31.804 31.823 0.051 0.000 1.111 92 V HN 0.352 nan 8.190 nan 0.000 0.490 93 E N 5.273 125.529 120.200 0.094 0.000 2.390 93 E HA 0.530 4.881 4.350 0.002 0.000 0.261 93 E C -0.704 175.996 176.600 0.168 0.000 1.076 93 E CA -0.492 55.949 56.400 0.067 0.000 0.905 93 E CB 1.076 30.748 29.700 -0.047 0.000 0.984 93 E HN 0.508 nan 8.360 nan 0.000 0.427 94 F N -1.646 118.273 119.950 -0.052 0.000 2.643 94 F HA 0.431 4.959 4.527 0.002 0.000 0.314 94 F C -0.725 175.058 175.800 -0.028 0.000 1.096 94 F CA -1.507 56.468 58.000 -0.042 0.000 0.953 94 F CB 1.087 40.058 39.000 -0.048 0.000 1.345 94 F HN 0.199 nan 8.300 nan 0.000 0.468 95 Q N 1.426 121.298 119.800 0.121 0.000 2.235 95 Q HA 0.597 4.938 4.340 0.002 0.000 0.250 95 Q C -0.240 175.825 176.000 0.108 0.000 0.909 95 Q CA -0.073 55.755 55.803 0.041 0.000 0.910 95 Q CB 2.047 30.821 28.738 0.060 0.000 1.223 95 Q HN 1.018 nan 8.270 nan 0.000 0.432 96 T N -2.473 112.100 114.554 0.031 0.000 2.754 96 T HA 0.395 4.746 4.350 0.002 0.000 0.296 96 T C 0.589 175.306 174.700 0.029 0.000 1.205 96 T CA -0.826 61.312 62.100 0.064 0.000 1.009 96 T CB 1.118 70.015 68.868 0.049 0.000 1.368 96 T HN 0.417 nan 8.240 nan 0.000 0.509 97 K N 0.051 120.472 120.400 0.034 0.000 2.148 97 K HA -0.023 4.298 4.320 0.002 0.000 0.204 97 K C 1.306 177.908 176.600 0.004 0.000 1.050 97 K CA 1.366 57.665 56.287 0.020 0.000 0.942 97 K CB -0.112 32.402 32.500 0.023 0.000 0.724 97 K HN 0.551 nan 8.250 nan 0.000 0.446 98 E N -0.006 120.192 120.200 -0.003 0.000 2.511 98 E HA 0.077 4.428 4.350 0.002 0.000 0.196 98 E C 0.464 177.040 176.600 -0.040 0.000 1.066 98 E CA 0.346 56.735 56.400 -0.017 0.000 0.871 98 E CB 0.433 30.124 29.700 -0.016 0.000 0.863 98 E HN 0.412 nan 8.360 nan 0.000 0.520 99 G N -0.872 107.901 108.800 -0.046 0.000 2.526 99 G HA2 -0.219 3.742 3.960 0.002 0.000 0.250 99 G HA3 -0.219 3.742 3.960 0.002 0.000 0.250 99 G C -0.641 174.188 174.900 -0.119 0.000 1.289 99 G CA -0.632 44.430 45.100 -0.064 0.000 0.947 99 G HN 0.037 nan 8.290 nan 0.000 0.517 100 V N 1.428 121.263 119.914 -0.131 0.000 2.521 100 V HA 0.415 4.536 4.120 0.002 0.000 0.286 100 V C 0.790 176.702 176.094 -0.304 0.000 1.034 100 V CA 0.491 62.668 62.300 -0.204 0.000 1.045 100 V CB 0.971 32.710 31.823 -0.141 0.000 0.974 100 V HN 0.675 nan 8.190 nan 0.000 0.480 101 K N 3.687 123.743 120.400 -0.573 0.000 2.203 101 K HA 0.539 4.860 4.320 0.002 0.000 0.251 101 K C -0.741 175.477 176.600 -0.636 0.000 0.944 101 K CA -0.898 54.992 56.287 -0.661 0.000 0.829 101 K CB 1.651 33.606 32.500 -0.909 0.000 1.125 101 K HN 0.536 nan 8.250 nan 0.000 0.430 102 Q N 2.353 121.943 119.800 -0.350 0.000 2.245 102 Q HA 0.349 4.690 4.340 0.002 0.000 0.256 102 Q C -2.258 173.671 176.000 -0.118 0.000 0.942 102 Q CA -2.083 53.605 55.803 -0.191 0.000 0.896 102 Q CB 1.233 29.888 28.738 -0.139 0.000 1.272 102 Q HN 0.453 nan 8.270 nan 0.000 0.442 103 P HA 0.080 nan 4.420 nan 0.000 0.272 103 P C -0.798 176.345 177.300 -0.262 0.000 1.223 103 P CA -0.070 62.995 63.100 -0.058 0.000 0.784 103 P CB 0.725 32.381 31.700 -0.073 0.000 0.923 104 N N -0.074 118.388 118.700 -0.396 0.000 3.106 104 N HA 0.236 4.978 4.740 0.002 0.000 0.253 104 N C -1.398 173.831 175.510 -0.469 0.000 1.506 104 N CA -0.709 52.059 53.050 -0.470 0.000 0.876 104 N CB 0.156 38.208 38.487 -0.725 0.000 1.452 104 N HN 0.162 nan 8.380 nan 0.000 0.542 105 Y N -0.357 119.920 120.300 -0.038 0.000 2.734 105 Y HA 0.473 5.024 4.550 0.002 0.000 0.278 105 Y C -0.423 175.600 175.900 0.205 0.000 1.108 105 Y CA -1.110 57.017 58.100 0.045 0.000 1.211 105 Y CB -0.203 38.267 38.460 0.017 0.000 1.182 105 Y HN 0.341 nan 8.280 nan 0.000 0.547 106 F N 0.559 120.573 119.950 0.106 0.000 2.629 106 F HA 0.181 4.709 4.527 0.002 0.000 0.369 106 F C 1.560 177.408 175.800 0.080 0.000 1.125 106 F CA 1.036 59.081 58.000 0.075 0.000 1.330 106 F CB 0.561 39.591 39.000 0.050 0.000 1.071 106 F HN 0.482 nan 8.300 nan 0.000 0.595 107 G N 1.665 110.600 108.800 0.226 0.000 2.194 107 G HA2 -0.271 3.690 3.960 0.002 0.000 0.236 107 G HA3 -0.271 3.690 3.960 0.002 0.000 0.236 107 G C 0.021 174.999 174.900 0.130 0.000 0.987 107 G CA 0.049 45.241 45.100 0.155 0.000 0.635 107 G HN 0.771 nan 8.290 nan 0.000 0.520 108 S N 0.247 116.020 115.700 0.121 0.000 2.429 108 S HA 0.632 5.103 4.470 0.002 0.000 0.302 108 S C 1.497 176.081 174.600 -0.027 0.000 1.115 108 S CA 0.398 58.626 58.200 0.046 0.000 1.095 108 S CB 0.936 64.147 63.200 0.018 0.000 0.987 108 S HN 0.438 nan 8.310 nan 0.000 0.474 109 M N 4.592 124.143 119.600 -0.081 0.000 2.099 109 M HA -0.099 4.382 4.480 0.002 0.000 0.262 109 M C 2.133 178.150 176.300 -0.473 0.000 1.067 109 M CA 2.464 57.606 55.300 -0.262 0.000 1.124 109 M CB -0.819 31.572 32.600 -0.347 0.000 1.353 109 M HN 0.871 nan 8.290 nan 0.000 0.410 110 T N -1.674 112.589 114.554 -0.486 0.000 2.915 110 T HA -0.099 4.252 4.350 0.002 0.000 0.269 110 T C 1.615 176.241 174.700 -0.124 0.000 1.071 110 T CA 0.996 62.857 62.100 -0.400 0.000 1.132 110 T CB -0.196 68.529 68.868 -0.239 0.000 0.878 110 T HN 0.454 nan 8.240 nan 0.000 0.479 111 Q N -0.337 119.395 119.800 -0.113 0.000 2.349 111 Q HA 0.287 4.628 4.340 0.002 0.000 0.209 111 Q C 1.924 177.954 176.000 0.049 0.000 0.920 111 Q CA 0.591 56.374 55.803 -0.034 0.000 0.901 111 Q CB -0.053 28.644 28.738 -0.068 0.000 1.021 111 Q HN 0.638 nan 8.270 nan 0.000 0.519 112 C N 0.756 120.078 119.300 0.036 0.000 3.491 112 C HA 0.330 4.791 4.460 0.002 0.000 0.298 112 C C 1.148 176.137 174.990 -0.001 0.000 1.424 112 C CA -0.475 58.573 59.018 0.049 0.000 1.772 112 C CB -0.174 27.618 27.740 0.086 0.000 2.447 112 C HN 0.348 nan 8.230 nan 0.000 0.670 113 S N 1.010 116.705 115.700 -0.007 0.000 2.722 113 S HA 0.793 5.265 4.470 0.002 0.000 0.292 113 S C -0.231 174.432 174.600 0.106 0.000 1.135 113 S CA -0.041 58.167 58.200 0.012 0.000 1.003 113 S CB 1.469 64.653 63.200 -0.027 0.000 1.067 113 S HN 0.473 nan 8.310 nan 0.000 0.546 114 T N -0.758 113.868 114.554 0.120 0.000 2.916 114 T HA 0.747 5.098 4.350 0.002 0.000 0.292 114 T C -0.686 174.167 174.700 0.254 0.000 1.064 114 T CA -0.953 61.254 62.100 0.178 0.000 1.011 114 T CB 0.798 69.752 68.868 0.144 0.000 1.152 114 T HN 0.641 nan 8.240 nan 0.000 0.510 115 L N 0.596 121.955 121.223 0.226 0.000 2.370 115 L HA 0.579 4.920 4.340 0.002 0.000 0.266 115 L C -0.166 176.709 176.870 0.008 0.000 1.002 115 L CA -1.213 53.708 54.840 0.135 0.000 0.818 115 L CB 2.458 44.487 42.059 -0.051 0.000 1.325 115 L HN 0.723 nan 8.230 nan 0.000 0.418 116 K N 2.137 122.401 120.400 -0.226 0.000 2.312 116 K HA 0.313 4.634 4.320 0.002 0.000 0.287 116 K C 0.400 176.808 176.600 -0.320 0.000 1.062 116 K CA -0.305 55.598 56.287 -0.639 0.000 0.934 116 K CB 0.867 32.916 32.500 -0.751 0.000 1.027 116 K HN 0.639 nan 8.250 nan 0.000 0.478 117 L N 2.928 123.990 121.223 -0.268 0.000 2.249 117 L HA 0.177 4.518 4.340 0.002 0.000 0.207 117 L C 1.238 178.021 176.870 -0.145 0.000 1.090 117 L CA 0.801 55.543 54.840 -0.163 0.000 0.802 117 L CB 0.065 42.056 42.059 -0.114 0.000 0.947 117 L HN 1.006 nan 8.230 nan 0.000 0.453 118 G N -0.116 108.581 108.800 -0.172 0.000 2.512 118 G HA2 0.245 4.206 3.960 0.002 0.000 0.181 118 G HA3 0.245 4.206 3.960 0.002 0.000 0.181 118 G C -1.620 173.207 174.900 -0.120 0.000 1.173 118 G CA -0.214 44.810 45.100 -0.126 0.000 0.988 118 G HN 0.026 nan 8.290 nan 0.000 0.485 119 I N -0.592 119.935 120.570 -0.071 0.000 2.892 119 I HA 0.778 4.949 4.170 0.002 0.000 0.306 119 I C -0.453 175.648 176.117 -0.027 0.000 1.078 119 I CA -1.068 60.205 61.300 -0.046 0.000 1.032 119 I CB 2.318 40.301 38.000 -0.029 0.000 1.229 119 I HN 0.643 nan 8.210 nan 0.000 0.435 120 D N 3.665 124.057 120.400 -0.013 0.000 2.496 120 D HA 0.425 5.066 4.640 0.002 0.000 0.283 120 D C 1.270 177.570 176.300 0.000 0.000 1.214 120 D CA -0.025 53.972 54.000 -0.005 0.000 1.089 120 D CB 0.266 41.068 40.800 0.003 0.000 1.141 120 D HN 0.644 nan 8.370 nan 0.000 0.580 121 A N -0.655 122.167 122.820 0.004 0.000 1.902 121 A HA -0.158 4.163 4.320 0.002 0.000 0.217 121 A C 1.772 179.361 177.584 0.008 0.000 1.181 121 A CA 1.546 53.587 52.037 0.006 0.000 0.623 121 A CB -0.925 18.079 19.000 0.006 0.000 0.818 121 A HN 0.535 nan 8.150 nan 0.000 0.443 122 E N -0.888 119.318 120.200 0.010 0.000 2.512 122 E HA 0.318 4.669 4.350 0.002 0.000 0.195 122 E C 1.094 177.702 176.600 0.013 0.000 1.083 122 E CA 0.665 57.072 56.400 0.012 0.000 0.873 122 E CB -0.419 29.289 29.700 0.013 0.000 0.897 122 E HN 0.784 nan 8.360 nan 0.000 0.514 123 G N 0.730 109.537 108.800 0.011 0.000 2.136 123 G HA2 -0.318 3.643 3.960 0.002 0.000 0.242 123 G HA3 -0.318 3.643 3.960 0.002 0.000 0.242 123 G C -0.254 174.652 174.900 0.011 0.000 0.989 123 G CA 0.017 45.123 45.100 0.011 0.000 0.682 123 G HN 0.350 nan 8.290 nan 0.000 0.522 124 N N 1.013 119.721 118.700 0.013 0.000 2.509 124 N HA 0.488 5.229 4.740 0.002 0.000 0.287 124 N C -0.453 175.065 175.510 0.013 0.000 1.121 124 N CA -0.633 52.430 53.050 0.022 0.000 0.977 124 N CB 0.740 39.246 38.487 0.031 0.000 1.167 124 N HN 0.094 nan 8.380 nan 0.000 0.476 125 D N 0.420 120.837 120.400 0.029 0.000 2.455 125 D HA 0.103 4.744 4.640 0.002 0.000 0.241 125 D C -0.583 175.716 176.300 -0.002 0.000 1.138 125 D CA 0.197 54.186 54.000 -0.019 0.000 0.877 125 D CB 0.669 41.498 40.800 0.049 0.000 1.187 125 D HN 0.031 nan 8.370 nan 0.000 0.451 126 V N 3.678 123.516 119.914 -0.125 0.000 2.409 126 V HA 0.258 4.379 4.120 0.002 0.000 0.291 126 V C -0.653 175.329 176.094 -0.186 0.000 1.020 126 V CA -0.769 61.495 62.300 -0.059 0.000 0.848 126 V CB 0.522 32.316 31.823 -0.048 0.000 0.990 126 V HN 0.369 nan 8.190 nan 0.000 0.430 127 Y N 2.570 122.864 120.300 -0.010 0.000 2.420 127 Y HA 0.794 5.345 4.550 0.002 0.000 0.334 127 Y C 0.463 176.356 175.900 -0.011 0.000 1.094 127 Y CA -0.365 57.728 58.100 -0.011 0.000 1.126 127 Y CB 2.057 40.513 38.460 -0.006 0.000 1.217 127 Y HN 0.735 nan 8.280 nan 0.000 0.462 128 A N 3.506 126.400 122.820 0.124 0.000 2.469 128 A HA 0.788 5.109 4.320 0.002 0.000 0.299 128 A C -3.025 174.606 177.584 0.079 0.000 1.098 128 A CA -2.311 49.765 52.037 0.066 0.000 0.737 128 A CB 1.352 20.353 19.000 0.002 0.000 1.312 128 A HN 0.462 nan 8.150 nan 0.000 0.414 129 P HA 0.119 nan 4.420 nan 0.000 0.268 129 P C 0.478 177.833 177.300 0.091 0.000 1.204 129 P CA 0.038 63.188 63.100 0.085 0.000 0.768 129 P CB 0.200 31.937 31.700 0.063 0.000 0.842 130 F N 4.028 123.960 119.950 -0.030 0.000 2.147 130 F HA -0.289 4.239 4.527 0.002 0.000 0.301 130 F C 1.527 177.264 175.800 -0.105 0.000 1.084 130 F CA 1.923 59.884 58.000 -0.065 0.000 1.268 130 F CB -0.067 38.897 39.000 -0.061 0.000 1.009 130 F HN 0.333 nan 8.300 nan 0.000 0.486 131 N N -0.383 118.427 118.700 0.183 0.000 2.322 131 N HA -0.003 4.738 4.740 0.002 0.000 0.216 131 N C 0.640 176.141 175.510 -0.015 0.000 1.144 131 N CA 0.689 53.776 53.050 0.061 0.000 0.830 131 N CB -0.621 37.914 38.487 0.080 0.000 1.034 131 N HN 0.304 nan 8.380 nan 0.000 0.484 132 S N -1.262 114.415 115.700 -0.038 0.000 2.512 132 S HA 0.178 4.649 4.470 0.002 0.000 0.216 132 S C 1.379 175.941 174.600 -0.063 0.000 1.006 132 S CA -0.360 57.818 58.200 -0.036 0.000 0.915 132 S CB -0.122 63.069 63.200 -0.016 0.000 0.824 132 S HN 0.059 nan 8.310 nan 0.000 0.497 133 L N 1.155 122.305 121.223 -0.121 0.000 2.072 133 L HA 0.389 4.730 4.340 0.002 0.000 0.205 133 L C 0.727 177.547 176.870 -0.083 0.000 1.079 133 L CA 1.430 56.193 54.840 -0.130 0.000 0.752 133 L CB -0.572 41.352 42.059 -0.225 0.000 0.906 133 L HN 0.373 nan 8.230 nan 0.000 0.436 134 L N -1.056 120.113 121.223 -0.090 0.000 2.376 134 L HA 0.413 4.754 4.340 0.002 0.000 0.258 134 L C -2.389 174.518 176.870 0.063 0.000 1.013 134 L CA -1.928 52.927 54.840 0.025 0.000 0.822 134 L CB 2.136 44.265 42.059 0.117 0.000 1.388 134 L HN -0.196 nan 8.230 nan 0.000 0.413 135 P HA 0.143 nan 4.420 nan 0.000 0.266 135 P C -1.255 176.157 177.300 0.187 0.000 1.215 135 P CA 0.253 63.419 63.100 0.111 0.000 0.763 135 P CB 0.683 32.433 31.700 0.083 0.000 0.806 136 M N 2.472 122.142 119.600 0.117 0.000 2.457 136 M HA 0.266 4.747 4.480 0.002 0.000 0.300 136 M C -0.326 176.023 176.300 0.081 0.000 1.141 136 M CA -1.229 54.155 55.300 0.140 0.000 0.901 136 M CB 2.868 35.508 32.600 0.066 0.000 1.687 136 M HN -0.014 nan 8.290 nan 0.000 0.449 137 V N 1.550 121.526 119.914 0.104 0.000 2.740 137 V HA 0.115 4.236 4.120 0.002 0.000 0.303 137 V C 0.366 176.445 176.094 -0.025 0.000 1.054 137 V CA -0.010 62.333 62.300 0.071 0.000 1.106 137 V CB 1.384 33.303 31.823 0.160 0.000 0.957 137 V HN 0.892 nan 8.190 nan 0.000 0.486 138 S N 5.935 121.569 115.700 -0.110 0.000 2.525 138 S HA 0.380 4.851 4.470 0.002 0.000 0.278 138 S C -1.175 173.065 174.600 -0.601 0.000 1.234 138 S CA -1.472 56.567 58.200 -0.268 0.000 1.058 138 S CB 1.411 64.509 63.200 -0.170 0.000 0.983 138 S HN 0.669 nan 8.310 nan 0.000 0.495 139 P HA -0.044 nan 4.420 nan 0.000 0.231 139 P C 0.416 177.217 177.300 -0.833 0.000 1.158 139 P CA 0.698 62.725 63.100 -1.787 0.000 0.763 139 P CB -0.006 30.862 31.700 -1.387 0.000 0.805 140 N N 0.232 118.699 118.700 -0.389 0.000 2.457 140 N HA -0.059 4.682 4.740 0.002 0.000 0.180 140 N C 0.791 176.231 175.510 -0.116 0.000 1.050 140 N CA 0.884 53.847 53.050 -0.144 0.000 0.906 140 N CB -0.276 38.163 38.487 -0.079 0.000 0.968 140 N HN 0.227 nan 8.380 nan 0.000 0.445 141 D N -0.333 119.982 120.400 -0.142 0.000 2.342 141 D HA 0.081 4.722 4.640 0.002 0.000 0.221 141 D C -0.014 176.392 176.300 0.178 0.000 1.101 141 D CA -0.101 53.901 54.000 0.004 0.000 0.837 141 D CB 0.027 40.831 40.800 0.007 0.000 0.938 141 D HN 0.201 nan 8.370 nan 0.000 0.508 142 F N 1.133 121.085 119.950 0.004 0.000 2.456 142 F HA 0.156 4.684 4.527 0.002 0.000 0.358 142 F C 0.694 176.520 175.800 0.044 0.000 1.095 142 F CA -0.571 57.441 58.000 0.020 0.000 1.216 142 F CB 1.260 40.264 39.000 0.008 0.000 1.125 142 F HN -0.352 nan 8.300 nan 0.000 0.549 143 V N 5.471 125.534 119.914 0.248 0.000 2.313 143 V HA 0.247 4.368 4.120 0.002 0.000 0.278 143 V C -0.164 176.096 176.094 0.276 0.000 1.017 143 V CA -0.617 61.809 62.300 0.210 0.000 0.823 143 V CB 1.234 33.136 31.823 0.132 0.000 1.010 143 V HN 0.424 nan 8.190 nan 0.000 0.443 144 V N 3.990 124.012 119.914 0.179 0.000 2.547 144 V HA 0.793 4.914 4.120 0.002 0.000 0.299 144 V C 0.229 176.269 176.094 -0.089 0.000 1.040 144 V CA 0.039 62.360 62.300 0.035 0.000 0.913 144 V CB 1.736 33.562 31.823 0.006 0.000 0.992 144 V HN 0.895 nan 8.190 nan 0.000 0.449 145 S N 1.782 117.243 115.700 -0.399 0.000 2.973 145 S HA 0.983 5.454 4.470 0.002 0.000 0.317 145 S C -0.333 173.881 174.600 -0.643 0.000 1.196 145 S CA 0.272 58.129 58.200 -0.572 0.000 0.894 145 S CB 1.680 64.283 63.200 -0.996 0.000 1.292 145 S HN 1.785 nan 8.310 nan 0.000 0.614 146 G N -0.370 107.947 108.800 -0.805 0.000 2.356 146 G HA2 0.244 4.205 3.960 0.002 0.000 0.288 146 G HA3 0.244 4.205 3.960 0.002 0.000 0.288 146 G C -2.160 172.306 174.900 -0.724 0.000 1.302 146 G CA -0.578 44.021 45.100 -0.835 0.000 0.887 146 G HN 0.594 nan 8.290 nan 0.000 0.521 147 W N -0.028 121.166 121.300 -0.177 0.000 2.799 147 W HA 0.726 5.387 4.660 0.002 0.000 0.349 147 W C -0.997 175.408 176.519 -0.189 0.000 1.100 147 W CA -0.387 56.884 57.345 -0.123 0.000 1.174 147 W CB 2.446 31.901 29.460 -0.009 0.000 1.427 147 W HN 0.614 nan 8.180 nan 0.000 0.547 148 D N 1.050 121.503 120.400 0.089 0.000 2.769 148 D HA 0.141 4.782 4.640 0.002 0.000 0.219 148 D C 0.552 176.836 176.300 -0.025 0.000 1.245 148 D CA -0.434 53.545 54.000 -0.035 0.000 0.801 148 D CB 2.196 42.949 40.800 -0.078 0.000 1.598 148 D HN 0.407 nan 8.370 nan 0.000 0.485 149 I N 0.116 120.640 120.570 -0.077 0.000 3.083 149 I HA 0.103 4.274 4.170 0.002 0.000 0.273 149 I C 0.495 176.543 176.117 -0.114 0.000 1.297 149 I CA 0.380 61.615 61.300 -0.108 0.000 1.452 149 I CB -0.097 37.767 38.000 -0.228 0.000 1.078 149 I HN 0.026 nan 8.210 nan 0.000 0.484 150 N N 2.605 121.251 118.700 -0.091 0.000 2.321 150 N HA 0.133 4.874 4.740 0.002 0.000 0.299 150 N C -0.039 175.439 175.510 -0.053 0.000 1.048 150 N CA -0.484 52.522 53.050 -0.075 0.000 0.836 150 N CB 1.348 39.789 38.487 -0.077 0.000 1.269 150 N HN 0.416 nan 8.380 nan 0.000 0.486 151 N N 1.785 120.461 118.700 -0.040 0.000 2.383 151 N HA 0.042 4.783 4.740 0.002 0.000 0.192 151 N C 0.241 175.734 175.510 -0.028 0.000 1.141 151 N CA -0.572 52.460 53.050 -0.030 0.000 0.851 151 N CB 0.382 38.858 38.487 -0.019 0.000 0.976 151 N HN 0.338 nan 8.380 nan 0.000 0.465 152 A N 1.903 124.703 122.820 -0.033 0.000 2.540 152 A HA 0.039 4.360 4.320 0.002 0.000 0.239 152 A C 0.106 177.676 177.584 -0.023 0.000 1.061 152 A CA -0.246 51.775 52.037 -0.026 0.000 0.758 152 A CB -0.003 18.975 19.000 -0.038 0.000 0.991 152 A HN 0.646 nan 8.150 nan 0.000 0.502 153 D N 1.217 121.616 120.400 -0.001 0.000 2.363 153 D HA 0.150 4.792 4.640 0.002 0.000 0.240 153 D C 0.843 177.147 176.300 0.006 0.000 1.236 153 D CA -0.547 53.457 54.000 0.007 0.000 0.927 153 D CB 0.294 41.115 40.800 0.035 0.000 1.150 153 D HN 0.309 nan 8.370 nan 0.000 0.458 154 L N -0.596 120.632 121.223 0.007 0.000 2.362 154 L HA -0.122 4.219 4.340 0.002 0.000 0.219 154 L C 1.813 178.694 176.870 0.018 0.000 1.134 154 L CA 0.746 55.583 54.840 -0.005 0.000 0.807 154 L CB -0.622 41.430 42.059 -0.012 0.000 0.927 154 L HN 0.534 nan 8.230 nan 0.000 0.447 155 Y N 1.517 121.786 120.300 -0.052 0.000 2.184 155 Y HA -0.210 4.342 4.550 0.002 0.000 0.290 155 Y C 2.381 178.253 175.900 -0.047 0.000 1.129 155 Y CA 1.544 59.611 58.100 -0.055 0.000 1.144 155 Y CB -0.142 38.286 38.460 -0.054 0.000 0.995 155 Y HN 0.177 nan 8.280 nan 0.000 0.513 156 E N 0.247 120.365 120.200 -0.137 0.000 2.153 156 E HA -0.172 4.180 4.350 0.002 0.000 0.194 156 E C 2.337 178.824 176.600 -0.188 0.000 0.988 156 E CA 0.946 57.222 56.400 -0.206 0.000 0.811 156 E CB -0.316 29.353 29.700 -0.051 0.000 0.746 156 E HN 0.571 nan 8.360 nan 0.000 0.466 157 A N 1.274 124.018 122.820 -0.127 0.000 1.902 157 A HA -0.174 4.147 4.320 0.002 0.000 0.217 157 A C 2.177 179.682 177.584 -0.132 0.000 1.181 157 A CA 1.238 53.210 52.037 -0.109 0.000 0.623 157 A CB -0.409 18.542 19.000 -0.081 0.000 0.818 157 A HN 0.137 nan 8.150 nan 0.000 0.443 158 M N -0.784 118.718 119.600 -0.163 0.000 2.159 158 M HA -0.238 4.243 4.480 0.002 0.000 0.263 158 M C 2.464 178.649 176.300 -0.192 0.000 1.063 158 M CA 1.689 56.890 55.300 -0.165 0.000 1.110 158 M CB -0.473 32.023 32.600 -0.174 0.000 1.374 158 M HN 0.544 nan 8.290 nan 0.000 0.411 159 Q N -0.423 119.204 119.800 -0.289 0.000 2.020 159 Q HA -0.216 4.125 4.340 0.002 0.000 0.202 159 Q C 2.082 177.999 176.000 -0.139 0.000 0.982 159 Q CA 1.549 57.210 55.803 -0.238 0.000 0.838 159 Q CB -0.415 28.134 28.738 -0.315 0.000 0.899 159 Q HN 0.492 nan 8.270 nan 0.000 0.423 160 R N 0.618 121.038 120.500 -0.134 0.000 2.091 160 R HA -0.122 4.219 4.340 0.002 0.000 0.238 160 R C 2.096 178.350 176.300 -0.077 0.000 1.136 160 R CA 1.752 57.796 56.100 -0.094 0.000 0.959 160 R CB -0.078 30.169 30.300 -0.088 0.000 0.856 160 R HN 0.074 nan 8.270 nan 0.000 0.437 161 S N 0.634 116.286 115.700 -0.079 0.000 2.423 161 S HA -0.087 4.384 4.470 0.002 0.000 0.231 161 S C 0.310 174.881 174.600 -0.049 0.000 1.014 161 S CA 0.950 59.114 58.200 -0.060 0.000 0.965 161 S CB -0.004 63.159 63.200 -0.061 0.000 0.785 161 S HN 0.438 nan 8.310 nan 0.000 0.495 162 Q N -0.728 119.040 119.800 -0.054 0.000 2.481 162 Q HA -0.172 4.169 4.340 0.002 0.000 0.272 162 Q C 0.599 176.583 176.000 -0.026 0.000 1.157 162 Q CA 0.389 56.171 55.803 -0.035 0.000 0.935 162 Q CB -1.907 26.814 28.738 -0.028 0.000 1.338 162 Q HN 0.393 nan 8.270 nan 0.000 0.494 163 V N -0.861 119.031 119.914 -0.037 0.000 2.575 163 V HA 0.037 4.158 4.120 0.002 0.000 0.242 163 V C 1.056 177.128 176.094 -0.037 0.000 1.045 163 V CA 1.205 63.486 62.300 -0.031 0.000 1.065 163 V CB 0.159 31.960 31.823 -0.036 0.000 0.717 163 V HN 0.257 nan 8.190 nan 0.000 0.467 164 L N 0.168 121.356 121.223 -0.060 0.000 2.352 164 L HA 0.465 4.806 4.340 0.002 0.000 0.269 164 L C 0.150 176.984 176.870 -0.061 0.000 1.034 164 L CA -0.723 54.063 54.840 -0.091 0.000 0.806 164 L CB 0.947 42.914 42.059 -0.154 0.000 1.244 164 L HN 0.026 nan 8.230 nan 0.000 0.447 165 E N 0.274 120.427 120.200 -0.078 0.000 2.608 165 E HA -0.189 4.162 4.350 0.002 0.000 0.259 165 E C 0.365 176.981 176.600 0.025 0.000 0.951 165 E CA 0.637 57.045 56.400 0.013 0.000 0.945 165 E CB 0.253 29.982 29.700 0.049 0.000 0.916 165 E HN 0.353 nan 8.360 nan 0.000 0.477 166 Y N 4.041 124.338 120.300 -0.005 0.000 2.114 166 Y HA -0.283 4.268 4.550 0.002 0.000 0.282 166 Y C 1.730 177.642 175.900 0.019 0.000 1.165 166 Y CA 2.664 60.764 58.100 0.001 0.000 1.148 166 Y CB -0.253 38.215 38.460 0.012 0.000 0.972 166 Y HN 0.804 nan 8.280 nan 0.000 0.504 167 D N -0.469 119.946 120.400 0.024 0.000 2.182 167 D HA -0.195 4.447 4.640 0.002 0.000 0.201 167 D C 2.040 178.286 176.300 -0.089 0.000 0.986 167 D CA 1.187 55.164 54.000 -0.039 0.000 0.847 167 D CB -0.310 40.567 40.800 0.127 0.000 0.942 167 D HN 0.371 nan 8.370 nan 0.000 0.467 168 L N 0.446 121.602 121.223 -0.112 0.000 2.072 168 L HA -0.080 4.261 4.340 0.002 0.000 0.205 168 L C 2.063 178.813 176.870 -0.200 0.000 1.079 168 L CA 1.624 56.323 54.840 -0.236 0.000 0.752 168 L CB -0.732 40.951 42.059 -0.627 0.000 0.906 168 L HN 0.099 nan 8.230 nan 0.000 0.436 169 Q N -0.986 118.692 119.800 -0.203 0.000 2.061 169 Q HA -0.250 4.091 4.340 0.002 0.000 0.204 169 Q C 2.155 178.115 176.000 -0.066 0.000 0.984 169 Q CA 1.766 57.493 55.803 -0.128 0.000 0.846 169 Q CB -0.254 28.392 28.738 -0.153 0.000 0.902 169 Q HN 0.553 nan 8.270 nan 0.000 0.421 170 Q N 0.505 120.169 119.800 -0.226 0.000 2.096 170 Q HA -0.132 4.209 4.340 0.002 0.000 0.204 170 Q C 1.943 177.864 176.000 -0.133 0.000 0.982 170 Q CA 1.415 57.099 55.803 -0.197 0.000 0.850 170 Q CB -0.281 28.253 28.738 -0.340 0.000 0.901 170 Q HN 0.376 nan 8.270 nan 0.000 0.422 171 R N -0.009 120.425 120.500 -0.110 0.000 2.189 171 R HA 0.026 4.367 4.340 0.002 0.000 0.223 171 R C 2.018 178.270 176.300 -0.079 0.000 1.092 171 R CA 0.579 56.633 56.100 -0.076 0.000 0.989 171 R CB -0.049 30.230 30.300 -0.035 0.000 0.876 171 R HN 0.221 nan 8.270 nan 0.000 0.457 172 L N 0.260 121.438 121.223 -0.074 0.000 2.585 172 L HA 0.073 4.414 4.340 0.002 0.000 0.226 172 L C 2.256 179.094 176.870 -0.053 0.000 1.113 172 L CA 0.105 54.911 54.840 -0.056 0.000 0.876 172 L CB -0.104 41.929 42.059 -0.043 0.000 1.072 172 L HN 0.078 nan 8.230 nan 0.000 0.468 173 K N 1.489 121.826 120.400 -0.104 0.000 2.015 173 K HA -0.281 4.041 4.320 0.002 0.000 0.216 173 K C 2.133 178.545 176.600 -0.313 0.000 1.052 173 K CA 2.005 58.087 56.287 -0.341 0.000 0.937 173 K CB -0.128 31.995 32.500 -0.630 0.000 0.719 173 K HN 0.268 nan 8.250 nan 0.000 0.446 174 A N 1.230 123.911 122.820 -0.231 0.000 1.892 174 A HA -0.230 4.091 4.320 0.002 0.000 0.218 174 A C 2.012 179.520 177.584 -0.126 0.000 1.188 174 A CA 2.111 54.043 52.037 -0.175 0.000 0.631 174 A CB -0.487 18.428 19.000 -0.142 0.000 0.822 174 A HN 0.402 nan 8.150 nan 0.000 0.447 175 K N -1.284 119.052 120.400 -0.106 0.000 2.062 175 K HA 0.011 4.332 4.320 0.002 0.000 0.205 175 K C 2.020 178.598 176.600 -0.037 0.000 1.051 175 K CA 1.250 57.492 56.287 -0.075 0.000 0.941 175 K CB -0.211 32.239 32.500 -0.083 0.000 0.719 175 K HN 0.378 nan 8.250 nan 0.000 0.440 176 M N 0.590 120.180 119.600 -0.016 0.000 2.319 176 M HA -0.050 4.431 4.480 0.002 0.000 0.265 176 M C 1.990 178.315 176.300 0.041 0.000 1.068 176 M CA 1.213 56.531 55.300 0.030 0.000 1.118 176 M CB -0.572 32.081 32.600 0.089 0.000 1.395 176 M HN -0.028 nan 8.290 nan 0.000 0.435 177 S N 0.937 116.639 115.700 0.002 0.000 2.423 177 S HA 0.020 4.491 4.470 0.002 0.000 0.231 177 S C 1.897 176.490 174.600 -0.012 0.000 1.014 177 S CA 0.773 58.971 58.200 -0.004 0.000 0.965 177 S CB -0.195 62.946 63.200 -0.098 0.000 0.785 177 S HN 0.448 nan 8.310 nan 0.000 0.495 178 L N 1.153 122.362 121.223 -0.024 0.000 2.395 178 L HA 0.078 4.419 4.340 0.002 0.000 0.218 178 L C 0.038 176.900 176.870 -0.014 0.000 1.130 178 L CA 0.266 55.093 54.840 -0.021 0.000 0.826 178 L CB -0.224 41.820 42.059 -0.025 0.000 0.941 178 L HN 0.088 nan 8.230 nan 0.000 0.451 179 V N 1.011 120.919 119.914 -0.010 0.000 2.364 179 V HA 0.223 4.344 4.120 0.002 0.000 0.272 179 V C 0.003 176.080 176.094 -0.029 0.000 1.036 179 V CA -0.498 61.790 62.300 -0.020 0.000 0.880 179 V CB 1.079 32.890 31.823 -0.019 0.000 0.991 179 V HN 0.147 nan 8.190 nan 0.000 0.460 180 K N 6.161 126.535 120.400 -0.044 0.000 2.345 180 K HA 0.529 4.850 4.320 0.002 0.000 0.255 180 K C -2.695 173.855 176.600 -0.082 0.000 0.934 180 K CA -1.690 54.568 56.287 -0.049 0.000 0.801 180 K CB 2.627 35.107 32.500 -0.034 0.000 1.137 180 K HN 0.420 nan 8.250 nan 0.000 0.424 181 P HA 0.146 nan 4.420 nan 0.000 0.276 181 P C -0.395 176.850 177.300 -0.091 0.000 1.230 181 P CA -0.329 62.700 63.100 -0.118 0.000 0.776 181 P CB 0.688 32.331 31.700 -0.095 0.000 0.888 182 L N 4.500 125.636 121.223 -0.145 0.000 2.473 182 L HA 0.220 4.562 4.340 0.002 0.000 0.268 182 L C -1.902 175.023 176.870 0.092 0.000 1.215 182 L CA -1.918 52.885 54.840 -0.062 0.000 0.823 182 L CB -0.653 41.299 42.059 -0.178 0.000 1.099 182 L HN 0.223 nan 8.230 nan 0.000 0.483 183 P HA 0.069 nan 4.420 nan 0.000 0.269 183 P C -0.703 176.743 177.300 0.243 0.000 1.215 183 P CA 0.013 63.190 63.100 0.129 0.000 0.780 183 P CB 1.088 32.839 31.700 0.085 0.000 0.898 184 S N 1.246 117.044 115.700 0.162 0.000 2.806 184 S HA 0.603 5.075 4.470 0.002 0.000 0.315 184 S C -0.646 173.969 174.600 0.026 0.000 1.127 184 S CA -0.898 57.407 58.200 0.175 0.000 0.918 184 S CB 0.451 63.762 63.200 0.185 0.000 1.240 184 S HN 0.202 nan 8.310 nan 0.000 0.552 185 I N 2.489 123.042 120.570 -0.029 0.000 2.325 185 I HA 0.271 4.442 4.170 0.002 0.000 0.291 185 I C -1.041 174.988 176.117 -0.147 0.000 1.019 185 I CA -0.240 60.907 61.300 -0.255 0.000 1.302 185 I CB 0.714 38.407 38.000 -0.512 0.000 1.401 185 I HN 0.581 nan 8.210 nan 0.000 0.485 186 Y N 7.617 127.766 120.300 -0.252 0.000 2.464 186 Y HA 0.389 4.940 4.550 0.002 0.000 0.326 186 Y C -1.138 174.824 175.900 0.103 0.000 0.969 186 Y CA -0.763 57.287 58.100 -0.084 0.000 1.270 186 Y CB 0.639 39.101 38.460 0.004 0.000 1.103 186 Y HN 0.441 nan 8.280 nan 0.000 0.491 187 Y N 8.406 128.572 120.300 -0.224 0.000 2.717 187 Y HA 0.219 4.770 4.550 0.002 0.000 0.329 187 Y C -1.538 174.210 175.900 -0.253 0.000 1.017 187 Y CA -2.577 55.403 58.100 -0.200 0.000 1.275 187 Y CB 0.803 39.259 38.460 -0.006 0.000 1.109 187 Y HN 0.603 nan 8.280 nan 0.000 0.511 188 P HA -0.234 nan 4.420 nan 0.000 0.218 188 P C 0.301 177.611 177.300 0.017 0.000 1.146 188 P CA 1.509 64.397 63.100 -0.354 0.000 0.820 188 P CB 0.410 31.910 31.700 -0.333 0.000 0.778 189 D N -1.615 118.822 120.400 0.062 0.000 2.378 189 D HA -0.023 4.618 4.640 0.002 0.000 0.227 189 D C 1.146 177.371 176.300 -0.125 0.000 1.012 189 D CA 0.644 54.623 54.000 -0.035 0.000 0.905 189 D CB -0.643 40.081 40.800 -0.127 0.000 0.895 189 D HN 0.283 nan 8.370 nan 0.000 0.532 190 F N -0.259 119.726 119.950 0.058 0.000 2.717 190 F HA 0.294 4.822 4.527 0.002 0.000 0.297 190 F C 1.248 177.113 175.800 0.109 0.000 1.113 190 F CA -0.176 57.877 58.000 0.089 0.000 1.319 190 F CB 0.466 39.538 39.000 0.120 0.000 1.097 190 F HN -0.171 nan 8.300 nan 0.000 0.595 191 I N -0.795 119.943 120.570 0.280 0.000 3.674 191 I HA 0.333 4.504 4.170 0.002 0.000 0.287 191 I C 1.314 177.507 176.117 0.127 0.000 1.270 191 I CA -0.747 60.686 61.300 0.221 0.000 0.949 191 I CB 0.597 38.752 38.000 0.258 0.000 1.474 191 I HN -0.189 nan 8.210 nan 0.000 0.636 192 A N 1.098 123.969 122.820 0.084 0.000 2.310 192 A HA 0.453 4.774 4.320 0.002 0.000 0.230 192 A C 1.429 179.013 177.584 -0.001 0.000 1.294 192 A CA 0.704 52.750 52.037 0.015 0.000 0.898 192 A CB -0.952 18.023 19.000 -0.042 0.000 0.917 192 A HN 1.118 nan 8.150 nan 0.000 0.491 193 A N 0.607 123.462 122.820 0.058 0.000 2.617 193 A HA -0.374 3.947 4.320 0.002 0.000 0.236 193 A C 1.096 178.717 177.584 0.062 0.000 0.514 193 A CA 2.040 54.119 52.037 0.069 0.000 1.126 193 A CB -2.437 16.583 19.000 0.034 0.000 1.393 193 A HN 1.382 nan 8.150 nan 0.000 0.693 194 N N 0.077 118.769 118.700 -0.014 0.000 2.530 194 N HA 0.238 4.979 4.740 0.002 0.000 0.216 194 N C 0.525 176.084 175.510 0.082 0.000 1.315 194 N CA 0.994 54.041 53.050 -0.005 0.000 0.858 194 N CB 0.177 38.488 38.487 -0.293 0.000 1.138 194 N HN 0.681 nan 8.380 nan 0.000 0.473 195 Q N -1.040 118.812 119.800 0.087 0.000 2.023 195 Q HA 0.045 4.387 4.340 0.002 0.000 0.211 195 Q C -0.115 175.904 176.000 0.031 0.000 0.787 195 Q CA 0.006 55.851 55.803 0.070 0.000 1.035 195 Q CB 0.511 29.291 28.738 0.071 0.000 1.221 195 Q HN 0.414 nan 8.270 nan 0.000 0.443 196 D N 1.314 121.772 120.400 0.096 0.000 2.240 196 D HA -0.060 4.581 4.640 0.002 0.000 0.206 196 D C 1.497 177.819 176.300 0.037 0.000 0.963 196 D CA 1.004 55.080 54.000 0.128 0.000 0.863 196 D CB 0.570 41.492 40.800 0.203 0.000 0.973 196 D HN 0.173 nan 8.370 nan 0.000 0.501 197 E N -0.109 120.113 120.200 0.038 0.000 2.150 197 E HA -0.150 4.201 4.350 0.002 0.000 0.193 197 E C 2.153 178.742 176.600 -0.017 0.000 0.985 197 E CA 0.700 57.113 56.400 0.022 0.000 0.814 197 E CB -0.014 29.709 29.700 0.037 0.000 0.752 197 E HN 0.429 nan 8.360 nan 0.000 0.466 198 R N 0.808 121.283 120.500 -0.043 0.000 2.236 198 R HA 0.179 4.520 4.340 0.002 0.000 0.208 198 R C 0.869 177.096 176.300 -0.122 0.000 1.036 198 R CA 0.534 56.593 56.100 -0.068 0.000 1.001 198 R CB -0.112 30.152 30.300 -0.060 0.000 0.896 198 R HN -0.120 nan 8.270 nan 0.000 0.464 199 A N 2.978 125.671 122.820 -0.212 0.000 2.500 199 A HA 0.013 4.334 4.320 0.002 0.000 0.285 199 A C -0.098 177.403 177.584 -0.138 0.000 1.183 199 A CA -0.029 51.823 52.037 -0.309 0.000 0.851 199 A CB -0.774 17.796 19.000 -0.717 0.000 1.091 199 A HN 0.816 nan 8.150 nan 0.000 0.521 200 N N 0.785 119.429 118.700 -0.093 0.000 2.301 200 N HA 0.107 4.848 4.740 0.002 0.000 0.247 200 N C -0.489 175.007 175.510 -0.023 0.000 1.347 200 N CA -0.422 52.606 53.050 -0.037 0.000 0.844 200 N CB 0.381 38.852 38.487 -0.027 0.000 1.332 200 N HN 0.389 nan 8.380 nan 0.000 0.494 201 N N 0.993 119.675 118.700 -0.031 0.000 2.687 201 N HA 0.255 4.996 4.740 0.002 0.000 0.275 201 N C -1.891 173.627 175.510 0.012 0.000 1.789 201 N CA -0.161 52.886 53.050 -0.006 0.000 0.806 201 N CB 0.491 38.970 38.487 -0.014 0.000 1.256 201 N HN 0.278 nan 8.380 nan 0.000 0.500 202 C N 1.282 120.597 119.300 0.025 0.000 2.417 202 C HA 0.482 4.943 4.460 0.002 0.000 0.324 202 C C 2.193 177.194 174.990 0.017 0.000 1.240 202 C CA -0.987 58.054 59.018 0.038 0.000 1.632 202 C CB 0.089 27.883 27.740 0.091 0.000 2.241 202 C HN 0.664 nan 8.230 nan 0.000 0.499 203 I N 0.759 121.314 120.570 -0.024 0.000 3.030 203 I HA 0.053 4.225 4.170 0.002 0.000 0.270 203 I C 0.916 176.967 176.117 -0.111 0.000 1.211 203 I CA 0.660 61.932 61.300 -0.046 0.000 1.479 203 I CB -0.333 37.636 38.000 -0.052 0.000 1.105 203 I HN 0.719 nan 8.210 nan 0.000 0.447 204 N N 3.956 122.524 118.700 -0.221 0.000 2.895 204 N HA 0.256 4.998 4.740 0.002 0.000 0.277 204 N C -0.887 174.630 175.510 0.011 0.000 1.185 204 N CA 0.027 52.910 53.050 -0.278 0.000 1.106 204 N CB 0.522 38.690 38.487 -0.531 0.000 1.422 204 N HN 0.445 nan 8.380 nan 0.000 0.521 205 L N 0.927 122.183 121.223 0.055 0.000 2.346 205 L HA 0.346 4.687 4.340 0.002 0.000 0.276 205 L C 0.280 177.205 176.870 0.091 0.000 1.006 205 L CA -1.235 53.651 54.840 0.076 0.000 0.817 205 L CB 1.510 43.604 42.059 0.059 0.000 1.272 205 L HN 0.311 nan 8.230 nan 0.000 0.421 206 D N 0.296 120.745 120.400 0.082 0.000 2.447 206 D HA 0.001 4.642 4.640 0.002 0.000 0.265 206 D C 0.958 177.293 176.300 0.057 0.000 1.250 206 D CA -0.455 53.588 54.000 0.073 0.000 1.046 206 D CB 0.612 41.448 40.800 0.061 0.000 1.095 206 D HN 0.582 nan 8.370 nan 0.000 0.555 207 E N 0.048 120.277 120.200 0.048 0.000 2.086 207 E HA -0.289 4.062 4.350 0.002 0.000 0.205 207 E C 1.157 177.779 176.600 0.036 0.000 1.027 207 E CA 1.976 58.400 56.400 0.040 0.000 0.830 207 E CB -0.232 29.488 29.700 0.032 0.000 0.751 207 E HN 0.513 nan 8.360 nan 0.000 0.456 208 K N -0.763 119.659 120.400 0.035 0.000 2.591 208 K HA 0.133 4.454 4.320 0.002 0.000 0.197 208 K C 0.929 177.551 176.600 0.036 0.000 1.026 208 K CA 0.459 56.766 56.287 0.033 0.000 1.127 208 K CB -0.189 32.329 32.500 0.030 0.000 0.871 208 K HN 0.404 nan 8.250 nan 0.000 0.507 209 G N 1.402 110.227 108.800 0.041 0.000 2.168 209 G HA2 -0.279 3.682 3.960 0.002 0.000 0.263 209 G HA3 -0.279 3.682 3.960 0.002 0.000 0.263 209 G C -0.233 174.697 174.900 0.051 0.000 0.977 209 G CA 0.208 45.334 45.100 0.044 0.000 0.659 209 G HN 0.374 nan 8.290 nan 0.000 0.533 210 N N -0.801 117.931 118.700 0.054 0.000 2.495 210 N HA 0.509 5.251 4.740 0.002 0.000 0.280 210 N C 0.377 175.933 175.510 0.076 0.000 1.168 210 N CA -0.467 52.621 53.050 0.062 0.000 0.978 210 N CB 1.432 39.952 38.487 0.055 0.000 1.191 210 N HN 0.066 nan 8.380 nan 0.000 0.497 211 V N 0.937 120.907 119.914 0.094 0.000 2.458 211 V HA 0.055 4.176 4.120 0.002 0.000 0.287 211 V C 0.771 176.922 176.094 0.095 0.000 1.009 211 V CA 0.552 62.920 62.300 0.114 0.000 1.091 211 V CB -0.004 31.919 31.823 0.167 0.000 0.960 211 V HN 0.645 nan 8.190 nan 0.000 0.476 212 T N 3.115 117.737 114.554 0.114 0.000 2.932 212 T HA 0.321 4.672 4.350 0.002 0.000 0.289 212 T C 0.691 175.482 174.700 0.152 0.000 1.039 212 T CA -0.084 62.081 62.100 0.109 0.000 1.024 212 T CB 1.895 70.831 68.868 0.114 0.000 1.090 212 T HN 0.701 nan 8.240 nan 0.000 0.496 213 T N 1.567 116.141 114.554 0.034 0.000 3.054 213 T HA 0.245 4.596 4.350 0.002 0.000 0.255 213 T C 0.535 175.155 174.700 -0.133 0.000 1.035 213 T CA -0.292 61.713 62.100 -0.159 0.000 0.941 213 T CB -0.195 68.507 68.868 -0.276 0.000 1.026 213 T HN 0.692 nan 8.240 nan 0.000 0.533 214 R N -0.812 119.684 120.500 -0.006 0.000 2.598 214 R HA 0.661 5.002 4.340 0.002 0.000 0.279 214 R C 0.834 177.084 176.300 -0.083 0.000 0.984 214 R CA 0.258 56.330 56.100 -0.047 0.000 0.999 214 R CB 0.676 30.963 30.300 -0.021 0.000 1.114 214 R HN -0.046 nan 8.270 nan 0.000 0.493 215 G N 1.403 110.111 108.800 -0.154 0.000 2.142 215 G HA2 -0.269 3.693 3.960 0.002 0.000 0.225 215 G HA3 -0.269 3.693 3.960 0.002 0.000 0.225 215 G C 0.392 174.943 174.900 -0.582 0.000 1.015 215 G CA 0.319 45.286 45.100 -0.221 0.000 0.716 215 G HN 0.697 nan 8.290 nan 0.000 0.508 216 K N -1.069 119.046 120.400 -0.474 0.000 2.218 216 K HA -0.149 4.172 4.320 0.002 0.000 0.205 216 K C 1.936 178.418 176.600 -0.195 0.000 1.046 216 K CA 1.466 57.517 56.287 -0.394 0.000 0.933 216 K CB -0.073 32.400 32.500 -0.045 0.000 0.728 216 K HN 0.666 nan 8.250 nan 0.000 0.454 217 W N 2.343 123.512 121.300 -0.217 0.000 2.467 217 W HA -0.140 4.521 4.660 0.002 0.000 0.275 217 W C 1.622 178.082 176.519 -0.098 0.000 1.239 217 W CA 1.895 59.166 57.345 -0.123 0.000 1.266 217 W CB 0.039 29.445 29.460 -0.090 0.000 1.112 217 W HN 0.184 nan 8.180 nan 0.000 0.576 218 T N -3.219 111.282 114.554 -0.087 0.000 2.985 218 T HA -0.138 4.213 4.350 0.002 0.000 0.266 218 T C 1.366 176.052 174.700 -0.023 0.000 1.076 218 T CA 1.431 63.501 62.100 -0.050 0.000 1.135 218 T CB -0.852 68.042 68.868 0.043 0.000 0.890 218 T HN 0.315 nan 8.240 nan 0.000 0.480 219 H N 0.764 119.764 119.070 -0.116 0.000 2.326 219 H HA 0.148 4.705 4.556 0.002 0.000 0.301 219 H C 2.417 177.564 175.328 -0.302 0.000 1.081 219 H CA 1.152 57.100 56.048 -0.165 0.000 1.334 219 H CB -0.097 29.596 29.762 -0.116 0.000 1.385 219 H HN 0.199 nan 8.280 nan 0.000 0.504 220 L N 1.052 122.118 121.223 -0.261 0.000 2.042 220 L HA -0.253 4.088 4.340 0.002 0.000 0.210 220 L C 2.040 178.655 176.870 -0.424 0.000 1.076 220 L CA 1.458 56.037 54.840 -0.436 0.000 0.749 220 L CB -0.187 41.510 42.059 -0.605 0.000 0.893 220 L HN 0.336 nan 8.230 nan 0.000 0.432 221 Q N -0.701 118.832 119.800 -0.446 0.000 2.224 221 Q HA -0.230 4.112 4.340 0.002 0.000 0.203 221 Q C 2.194 178.108 176.000 -0.143 0.000 0.970 221 Q CA 1.250 56.873 55.803 -0.301 0.000 0.865 221 Q CB -0.105 28.479 28.738 -0.258 0.000 0.922 221 Q HN 0.351 nan 8.270 nan 0.000 0.445 222 R N 1.178 121.610 120.500 -0.114 0.000 2.075 222 R HA -0.088 4.253 4.340 0.002 0.000 0.232 222 R C 1.816 178.109 176.300 -0.011 0.000 1.126 222 R CA 1.294 57.373 56.100 -0.035 0.000 0.963 222 R CB -0.365 29.927 30.300 -0.014 0.000 0.858 222 R HN 0.152 nan 8.270 nan 0.000 0.435 223 I N 0.964 121.466 120.570 -0.115 0.000 2.361 223 I HA -0.182 3.989 4.170 0.002 0.000 0.251 223 I C 2.063 178.216 176.117 0.060 0.000 1.133 223 I CA 1.329 62.581 61.300 -0.079 0.000 1.413 223 I CB -0.932 36.792 38.000 -0.460 0.000 1.073 223 I HN 0.234 nan 8.210 nan 0.000 0.424 224 R N -0.056 120.427 120.500 -0.028 0.000 2.092 224 R HA -0.112 4.229 4.340 0.002 0.000 0.231 224 R C 2.390 178.730 176.300 0.067 0.000 1.119 224 R CA 0.592 56.701 56.100 0.016 0.000 0.970 224 R CB -0.302 29.967 30.300 -0.052 0.000 0.864 224 R HN 0.190 nan 8.270 nan 0.000 0.440 225 R N 1.601 122.132 120.500 0.053 0.000 2.073 225 R HA -0.138 4.203 4.340 0.002 0.000 0.234 225 R C 1.301 177.671 176.300 0.116 0.000 1.134 225 R CA 1.784 57.926 56.100 0.069 0.000 0.952 225 R CB -0.609 29.723 30.300 0.053 0.000 0.850 225 R HN 0.173 nan 8.270 nan 0.000 0.433 226 D N 0.384 120.887 120.400 0.172 0.000 2.133 226 D HA -0.161 4.480 4.640 0.002 0.000 0.195 226 D C 2.042 178.477 176.300 0.224 0.000 0.997 226 D CA 1.397 55.530 54.000 0.222 0.000 0.840 226 D CB -0.232 40.836 40.800 0.446 0.000 0.947 226 D HN 0.314 nan 8.370 nan 0.000 0.452 227 I N 0.607 121.342 120.570 0.275 0.000 2.202 227 I HA -0.266 3.905 4.170 0.002 0.000 0.242 227 I C 2.447 178.690 176.117 0.210 0.000 1.091 227 I CA 0.990 62.455 61.300 0.275 0.000 1.368 227 I CB -0.303 37.858 38.000 0.268 0.000 1.058 227 I HN -0.018 nan 8.210 nan 0.000 0.410 228 Q N 0.557 120.443 119.800 0.143 0.000 2.061 228 Q HA -0.264 4.077 4.340 0.002 0.000 0.204 228 Q C 1.970 178.018 176.000 0.080 0.000 0.984 228 Q CA 2.150 58.008 55.803 0.092 0.000 0.846 228 Q CB -0.409 28.369 28.738 0.065 0.000 0.902 228 Q HN 0.461 nan 8.270 nan 0.000 0.421 229 N N 0.407 119.165 118.700 0.098 0.000 2.084 229 N HA -0.212 4.529 4.740 0.002 0.000 0.190 229 N C 1.455 177.020 175.510 0.092 0.000 1.030 229 N CA 1.133 54.231 53.050 0.080 0.000 0.849 229 N CB -0.290 38.248 38.487 0.084 0.000 1.012 229 N HN 0.197 nan 8.380 nan 0.000 0.423 230 F N 1.478 121.416 119.950 -0.019 0.000 2.091 230 F HA -0.146 4.382 4.527 0.002 0.000 0.299 230 F C 1.914 177.698 175.800 -0.027 0.000 1.103 230 F CA 1.612 59.585 58.000 -0.045 0.000 1.228 230 F CB -0.342 38.612 39.000 -0.077 0.000 0.984 230 F HN 0.053 nan 8.300 nan 0.000 0.477 231 K N -0.266 120.049 120.400 -0.141 0.000 1.985 231 K HA -0.232 4.089 4.320 0.002 0.000 0.210 231 K C 2.042 178.533 176.600 -0.180 0.000 1.047 231 K CA 1.713 57.870 56.287 -0.217 0.000 0.932 231 K CB -0.480 31.986 32.500 -0.057 0.000 0.716 231 K HN 0.175 nan 8.250 nan 0.000 0.439 232 E N 1.737 121.885 120.200 -0.087 0.000 2.033 232 E HA -0.244 4.107 4.350 0.002 0.000 0.199 232 E C 1.847 178.396 176.600 -0.084 0.000 1.011 232 E CA 2.129 58.490 56.400 -0.065 0.000 0.815 232 E CB -0.133 29.552 29.700 -0.024 0.000 0.755 232 E HN 0.412 nan 8.360 nan 0.000 0.451 233 E N -0.658 119.493 120.200 -0.082 0.000 2.265 233 E HA -0.197 4.154 4.350 0.002 0.000 0.196 233 E C 0.947 177.477 176.600 -0.117 0.000 0.996 233 E CA 1.515 57.871 56.400 -0.074 0.000 0.832 233 E CB -0.294 29.385 29.700 -0.036 0.000 0.756 233 E HN 0.268 nan 8.360 nan 0.000 0.491 234 N N 0.126 118.699 118.700 -0.212 0.000 2.203 234 N HA 0.285 5.026 4.740 0.002 0.000 0.207 234 N C -0.349 175.053 175.510 -0.181 0.000 1.130 234 N CA 0.541 53.453 53.050 -0.230 0.000 0.861 234 N CB 1.291 39.526 38.487 -0.422 0.000 1.005 234 N HN 0.302 nan 8.380 nan 0.000 0.507 235 A N 0.165 122.898 122.820 -0.146 0.000 2.745 235 A HA -0.198 4.123 4.320 0.002 0.000 0.296 235 A C -0.408 177.107 177.584 -0.116 0.000 1.500 235 A CA 0.432 52.407 52.037 -0.104 0.000 0.766 235 A CB -1.987 16.969 19.000 -0.073 0.000 1.030 235 A HN 0.181 nan 8.150 nan 0.000 0.489 236 L N 0.253 121.376 121.223 -0.166 0.000 2.292 236 L HA 0.471 4.812 4.340 0.002 0.000 0.284 236 L C 1.307 178.120 176.870 -0.095 0.000 1.065 236 L CA 0.728 55.476 54.840 -0.155 0.000 0.806 236 L CB 1.378 43.274 42.059 -0.272 0.000 1.175 236 L HN 0.529 nan 8.230 nan 0.000 0.431 237 D N 1.945 122.310 120.400 -0.059 0.000 2.197 237 D HA -0.017 4.624 4.640 0.002 0.000 0.212 237 D C 0.022 176.309 176.300 -0.022 0.000 0.963 237 D CA 1.279 55.257 54.000 -0.037 0.000 0.864 237 D CB 0.681 41.464 40.800 -0.029 0.000 1.009 237 D HN 0.218 nan 8.370 nan 0.000 0.479 238 K N 0.146 120.537 120.400 -0.014 0.000 2.318 238 K HA 0.531 4.852 4.320 0.002 0.000 0.249 238 K C -0.750 175.868 176.600 0.030 0.000 0.942 238 K CA -1.039 55.252 56.287 0.006 0.000 0.808 238 K CB 2.758 35.261 32.500 0.004 0.000 1.189 238 K HN -0.012 nan 8.250 nan 0.000 0.428 239 V N 1.613 121.563 119.914 0.060 0.000 3.012 239 V HA 0.629 4.751 4.120 0.002 0.000 0.307 239 V C -1.475 174.672 176.094 0.089 0.000 1.166 239 V CA -0.830 61.532 62.300 0.105 0.000 0.974 239 V CB 1.969 33.920 31.823 0.213 0.000 1.040 239 V HN 0.716 nan 8.190 nan 0.000 0.428 240 I N 4.733 125.336 120.570 0.055 0.000 2.569 240 I HA 0.624 4.795 4.170 0.002 0.000 0.296 240 I C -0.817 175.328 176.117 0.047 0.000 1.028 240 I CA -1.133 60.194 61.300 0.045 0.000 1.082 240 I CB 2.304 40.289 38.000 -0.025 0.000 1.264 240 I HN 0.452 nan 8.210 nan 0.000 0.429 241 V N 6.467 126.440 119.914 0.098 0.000 2.417 241 V HA 0.476 4.597 4.120 0.002 0.000 0.291 241 V C -0.469 175.565 176.094 -0.100 0.000 1.024 241 V CA -0.573 61.791 62.300 0.107 0.000 0.861 241 V CB 1.987 34.006 31.823 0.327 0.000 0.985 241 V HN 0.473 nan 8.190 nan 0.000 0.436 242 L N 5.045 126.189 121.223 -0.132 0.000 2.385 242 L HA 0.590 4.931 4.340 0.002 0.000 0.273 242 L C -1.099 175.674 176.870 -0.162 0.000 0.990 242 L CA -0.372 54.343 54.840 -0.207 0.000 0.821 242 L CB 1.781 43.760 42.059 -0.134 0.000 1.279 242 L HN 0.809 nan 8.230 nan 0.000 0.412 243 W N 5.587 126.647 121.300 -0.400 0.000 2.342 243 W HA 0.326 4.987 4.660 0.002 0.000 0.310 243 W C -0.724 175.695 176.519 -0.167 0.000 1.128 243 W CA -0.337 56.838 57.345 -0.282 0.000 1.322 243 W CB 1.501 30.813 29.460 -0.248 0.000 1.251 243 W HN 0.615 nan 8.180 nan 0.000 0.439 244 T N 4.782 119.106 114.554 -0.383 0.000 3.624 244 T HA 0.520 4.871 4.350 0.002 0.000 0.244 244 T C -0.352 174.091 174.700 -0.428 0.000 1.063 244 T CA -0.078 61.869 62.100 -0.255 0.000 1.252 244 T CB -0.824 67.955 68.868 -0.148 0.000 1.021 244 T HN 0.452 nan 8.240 nan 0.000 0.590 245 A N 1.553 123.878 122.820 -0.824 0.000 2.312 245 A HA 0.818 5.139 4.320 0.002 0.000 0.310 245 A C 0.036 177.481 177.584 -0.230 0.000 1.139 245 A CA -0.892 50.724 52.037 -0.703 0.000 0.886 245 A CB 0.515 18.729 19.000 -1.311 0.000 1.350 245 A HN 0.570 nan 8.150 nan 0.000 0.479 246 N N 0.679 119.321 118.700 -0.096 0.000 2.294 246 N HA 0.138 4.880 4.740 0.002 0.000 0.248 246 N C -0.139 175.520 175.510 0.249 0.000 1.242 246 N CA 0.887 53.984 53.050 0.079 0.000 0.848 246 N CB 0.131 38.667 38.487 0.081 0.000 1.084 246 N HN 0.547 nan 8.380 nan 0.000 0.457 247 T N 2.205 116.891 114.554 0.220 0.000 2.888 247 T HA 0.057 4.408 4.350 0.002 0.000 0.301 247 T C 0.487 175.330 174.700 0.238 0.000 1.001 247 T CA -0.013 62.235 62.100 0.248 0.000 1.147 247 T CB 0.246 69.222 68.868 0.181 0.000 0.931 247 T HN 0.343 nan 8.240 nan 0.000 0.541 248 E N 1.783 122.123 120.200 0.232 0.000 2.312 248 E HA 0.312 4.663 4.350 0.002 0.000 0.259 248 E C 0.148 176.877 176.600 0.214 0.000 1.122 248 E CA -0.852 55.690 56.400 0.236 0.000 0.922 248 E CB 0.962 30.770 29.700 0.180 0.000 1.109 248 E HN 0.419 nan 8.360 nan 0.000 0.442 249 R N 0.993 121.641 120.500 0.246 0.000 2.390 249 R HA 0.154 4.495 4.340 0.002 0.000 0.291 249 R C -0.624 175.819 176.300 0.237 0.000 1.070 249 R CA -0.381 55.834 56.100 0.191 0.000 1.014 249 R CB 0.259 30.584 30.300 0.041 0.000 1.007 249 R HN 0.423 nan 8.270 nan 0.000 0.466 250 Y N 1.323 121.654 120.300 0.052 0.000 2.652 250 Y HA -0.008 4.543 4.550 0.002 0.000 0.344 250 Y C 0.805 176.740 175.900 0.059 0.000 1.254 250 Y CA 0.093 58.222 58.100 0.048 0.000 1.480 250 Y CB 0.602 39.079 38.460 0.029 0.000 1.345 250 Y HN 0.302 nan 8.280 nan 0.000 0.617 251 V N 0.166 120.182 119.914 0.169 0.000 2.581 251 V HA 0.586 4.707 4.120 0.002 0.000 0.303 251 V C -0.612 175.566 176.094 0.141 0.000 1.041 251 V CA -1.261 61.130 62.300 0.152 0.000 0.907 251 V CB 1.825 33.738 31.823 0.151 0.000 0.994 251 V HN 0.556 nan 8.190 nan 0.000 0.442 252 E N 2.368 122.638 120.200 0.118 0.000 2.194 252 E HA 0.375 4.726 4.350 0.002 0.000 0.284 252 E C -0.359 176.298 176.600 0.095 0.000 1.035 252 E CA -0.193 56.269 56.400 0.103 0.000 0.836 252 E CB 1.543 31.290 29.700 0.078 0.000 1.070 252 E HN 0.761 nan 8.360 nan 0.000 0.401 253 V N 3.950 123.915 119.914 0.085 0.000 2.446 253 V HA 0.148 4.269 4.120 0.002 0.000 0.276 253 V C -0.588 175.539 176.094 0.055 0.000 1.030 253 V CA 0.293 62.634 62.300 0.068 0.000 1.033 253 V CB 0.344 32.207 31.823 0.066 0.000 0.993 253 V HN 0.615 nan 8.190 nan 0.000 0.477 254 S N 9.396 125.122 115.700 0.043 0.000 2.472 254 S HA 0.561 5.032 4.470 0.002 0.000 0.303 254 S C -2.687 171.912 174.600 -0.001 0.000 1.099 254 S CA -1.028 57.186 58.200 0.024 0.000 1.077 254 S CB 1.873 65.089 63.200 0.026 0.000 1.031 254 S HN 0.794 nan 8.310 nan 0.000 0.487 255 P HA 0.216 nan 4.420 nan 0.000 0.271 255 P C 0.845 178.128 177.300 -0.029 0.000 1.216 255 P CA 0.570 63.666 63.100 -0.007 0.000 0.771 255 P CB 0.547 32.247 31.700 0.001 0.000 0.864 256 G N 1.537 110.316 108.800 -0.035 0.000 2.205 256 G HA2 -0.267 3.695 3.960 0.002 0.000 0.261 256 G HA3 -0.267 3.695 3.960 0.002 0.000 0.261 256 G C 0.540 175.382 174.900 -0.095 0.000 0.980 256 G CA 0.294 45.361 45.100 -0.055 0.000 0.632 256 G HN 0.417 nan 8.290 nan 0.000 0.533 257 V N 0.698 120.548 119.914 -0.108 0.000 2.868 257 V HA 0.201 4.322 4.120 0.002 0.000 0.227 257 V C 1.593 177.634 176.094 -0.089 0.000 1.136 257 V CA 1.902 64.095 62.300 -0.178 0.000 1.206 257 V CB 0.075 31.744 31.823 -0.257 0.000 0.997 257 V HN 0.579 nan 8.190 nan 0.000 0.505 258 N N 0.140 118.818 118.700 -0.037 0.000 2.291 258 N HA 0.016 4.757 4.740 0.002 0.000 0.244 258 N C 0.560 176.077 175.510 0.013 0.000 1.216 258 N CA 0.365 53.414 53.050 -0.001 0.000 0.879 258 N CB -0.184 38.317 38.487 0.023 0.000 1.167 258 N HN 0.536 nan 8.380 nan 0.000 0.515 259 D N -0.379 120.025 120.400 0.006 0.000 2.323 259 D HA -0.041 4.600 4.640 0.002 0.000 0.209 259 D C 0.200 176.515 176.300 0.024 0.000 0.973 259 D CA 0.740 54.752 54.000 0.020 0.000 0.874 259 D CB -0.187 40.622 40.800 0.016 0.000 0.930 259 D HN 0.302 nan 8.370 nan 0.000 0.521 260 T N -4.623 109.938 114.554 0.013 0.000 2.864 260 T HA 0.344 4.695 4.350 0.002 0.000 0.299 260 T C 0.999 175.702 174.700 0.005 0.000 1.166 260 T CA -0.802 61.307 62.100 0.015 0.000 1.007 260 T CB 1.868 70.742 68.868 0.010 0.000 1.219 260 T HN -0.112 nan 8.240 nan 0.000 0.506 261 M N 0.605 120.207 119.600 0.003 0.000 2.065 261 M HA -0.123 4.358 4.480 0.002 0.000 0.259 261 M C 1.814 178.097 176.300 -0.028 0.000 1.069 261 M CA 1.947 57.238 55.300 -0.016 0.000 1.110 261 M CB -0.383 32.190 32.600 -0.044 0.000 1.328 261 M HN 0.717 nan 8.290 nan 0.000 0.405 262 E N 0.704 120.882 120.200 -0.037 0.000 2.077 262 E HA -0.166 4.185 4.350 0.002 0.000 0.193 262 E C 1.622 178.197 176.600 -0.041 0.000 0.989 262 E CA 1.602 57.975 56.400 -0.045 0.000 0.800 262 E CB -0.852 28.823 29.700 -0.043 0.000 0.746 262 E HN 0.717 nan 8.360 nan 0.000 0.452 263 N N 0.528 119.208 118.700 -0.033 0.000 2.039 263 N HA -0.170 4.571 4.740 0.002 0.000 0.193 263 N C 1.963 177.452 175.510 -0.035 0.000 1.044 263 N CA 0.818 53.843 53.050 -0.042 0.000 0.847 263 N CB -0.188 38.274 38.487 -0.041 0.000 1.030 263 N HN -0.020 nan 8.380 nan 0.000 0.422 264 L N 1.935 123.149 121.223 -0.014 0.000 1.963 264 L HA -0.207 4.134 4.340 0.002 0.000 0.220 264 L C 1.998 178.888 176.870 0.033 0.000 1.076 264 L CA 1.613 56.458 54.840 0.007 0.000 0.772 264 L CB -0.851 41.216 42.059 0.014 0.000 0.892 264 L HN 0.230 nan 8.230 nan 0.000 0.435 265 L N -0.951 120.300 121.223 0.046 0.000 2.137 265 L HA -0.283 4.058 4.340 0.002 0.000 0.213 265 L C 2.625 179.507 176.870 0.020 0.000 1.085 265 L CA 1.655 56.558 54.840 0.105 0.000 0.760 265 L CB -0.580 41.522 42.059 0.070 0.000 0.893 265 L HN 0.505 nan 8.230 nan 0.000 0.434 266 Q N -0.396 119.378 119.800 -0.043 0.000 2.137 266 Q HA -0.092 4.249 4.340 0.002 0.000 0.198 266 Q C 2.243 178.217 176.000 -0.044 0.000 0.960 266 Q CA 1.711 57.461 55.803 -0.088 0.000 0.847 266 Q CB 0.002 28.687 28.738 -0.089 0.000 0.915 266 Q HN 0.316 nan 8.270 nan 0.000 0.448 267 S N -0.009 115.680 115.700 -0.017 0.000 2.423 267 S HA -0.032 4.439 4.470 0.002 0.000 0.231 267 S C 1.754 176.406 174.600 0.085 0.000 1.014 267 S CA 0.963 59.172 58.200 0.015 0.000 0.965 267 S CB -0.192 62.996 63.200 -0.021 0.000 0.785 267 S HN 0.386 nan 8.310 nan 0.000 0.495 268 I N 1.313 121.947 120.570 0.108 0.000 2.233 268 I HA -0.149 4.022 4.170 0.002 0.000 0.243 268 I C 2.257 178.483 176.117 0.183 0.000 1.093 268 I CA 1.085 62.487 61.300 0.170 0.000 1.380 268 I CB -0.210 37.956 38.000 0.277 0.000 1.067 268 I HN 0.195 nan 8.210 nan 0.000 0.413 269 K N 0.837 121.316 120.400 0.130 0.000 2.209 269 K HA -0.116 4.205 4.320 0.002 0.000 0.204 269 K C 0.852 177.444 176.600 -0.013 0.000 1.048 269 K CA 1.265 57.551 56.287 -0.001 0.000 0.940 269 K CB -0.324 32.003 32.500 -0.289 0.000 0.729 269 K HN 0.484 nan 8.250 nan 0.000 0.451 270 N N 1.467 120.166 118.700 -0.001 0.000 2.327 270 N HA -0.007 4.734 4.740 0.002 0.000 0.231 270 N C -1.027 174.502 175.510 0.032 0.000 1.130 270 N CA -0.267 52.786 53.050 0.005 0.000 0.845 270 N CB 0.486 38.975 38.487 0.004 0.000 1.073 270 N HN 0.020 nan 8.380 nan 0.000 0.496 271 D N 1.095 121.509 120.400 0.024 0.000 2.713 271 D HA -0.240 4.401 4.640 0.002 0.000 0.231 271 D C 0.118 176.422 176.300 0.006 0.000 1.173 271 D CA 1.198 55.191 54.000 -0.011 0.000 0.628 271 D CB -1.466 39.298 40.800 -0.061 0.000 1.033 271 D HN 0.557 nan 8.370 nan 0.000 0.419 272 H N 0.761 119.818 119.070 -0.021 0.000 2.929 272 H HA -0.011 4.547 4.556 0.002 0.000 0.358 272 H C 1.569 176.903 175.328 0.010 0.000 1.111 272 H CA 0.585 56.629 56.048 -0.006 0.000 1.409 272 H CB 0.878 30.644 29.762 0.006 0.000 1.373 272 H HN -0.119 nan 8.280 nan 0.000 0.610 273 E N 3.207 122.937 120.200 -0.784 0.000 2.097 273 E HA -0.215 4.137 4.350 0.002 0.000 0.196 273 E C 1.207 177.760 176.600 -0.079 0.000 1.000 273 E CA 1.690 57.838 56.400 -0.420 0.000 0.804 273 E CB -0.034 29.379 29.700 -0.479 0.000 0.740 273 E HN 0.755 nan 8.360 nan 0.000 0.454 274 E N 0.173 120.373 120.200 -0.000 0.000 2.494 274 E HA 0.013 4.364 4.350 0.002 0.000 0.193 274 E C -0.001 176.752 176.600 0.255 0.000 1.074 274 E CA -0.195 56.352 56.400 0.244 0.000 0.867 274 E CB 0.288 30.150 29.700 0.270 0.000 0.924 274 E HN 0.075 nan 8.360 nan 0.000 0.502 275 I N 2.108 122.794 120.570 0.193 0.000 2.294 275 I HA 0.159 4.330 4.170 0.002 0.000 0.295 275 I C 0.594 176.686 176.117 -0.042 0.000 1.098 275 I CA -0.386 60.965 61.300 0.084 0.000 1.277 275 I CB -0.366 37.684 38.000 0.085 0.000 1.434 275 I HN -0.092 nan 8.210 nan 0.000 0.498 276 A N 9.139 131.822 122.820 -0.230 0.000 2.313 276 A HA 0.496 4.817 4.320 0.002 0.000 0.261 276 A C -1.381 175.943 177.584 -0.434 0.000 1.090 276 A CA -1.076 50.499 52.037 -0.770 0.000 0.807 276 A CB 0.000 18.651 19.000 -0.582 0.000 1.055 276 A HN 0.459 nan 8.150 nan 0.000 0.492 277 P HA -0.183 nan 4.420 nan 0.000 0.216 277 P C 1.711 178.961 177.300 -0.084 0.000 1.150 277 P CA 2.241 65.124 63.100 -0.362 0.000 0.837 277 P CB 0.039 31.570 31.700 -0.282 0.000 0.786 278 S N -2.084 113.452 115.700 -0.273 0.000 2.402 278 S HA -0.128 4.344 4.470 0.002 0.000 0.229 278 S C 1.831 176.207 174.600 -0.373 0.000 1.021 278 S CA 1.761 59.665 58.200 -0.492 0.000 0.974 278 S CB -1.908 60.501 63.200 -1.318 0.000 0.800 278 S HN 0.117 nan 8.310 nan 0.000 0.484 279 T N 2.981 117.328 114.554 -0.346 0.000 2.708 279 T HA 0.082 4.433 4.350 0.002 0.000 0.266 279 T C 1.733 176.281 174.700 -0.253 0.000 1.037 279 T CA 1.548 63.473 62.100 -0.292 0.000 1.146 279 T CB -0.506 68.249 68.868 -0.188 0.000 0.865 279 T HN 0.408 nan 8.240 nan 0.000 0.435 280 I N -0.084 120.349 120.570 -0.228 0.000 2.315 280 I HA -0.105 4.066 4.170 0.002 0.000 0.248 280 I C 2.032 177.934 176.117 -0.358 0.000 1.117 280 I CA 1.254 62.387 61.300 -0.279 0.000 1.404 280 I CB -0.357 37.459 38.000 -0.306 0.000 1.071 280 I HN 0.122 nan 8.210 nan 0.000 0.419 281 F N 0.975 120.747 119.950 -0.295 0.000 2.134 281 F HA -0.205 4.323 4.527 0.002 0.000 0.299 281 F C 2.601 178.171 175.800 -0.383 0.000 1.097 281 F CA 1.498 59.336 58.000 -0.271 0.000 1.264 281 F CB -0.786 38.172 39.000 -0.070 0.000 1.001 281 F HN -0.005 nan 8.300 nan 0.000 0.479 282 A N -0.001 122.492 122.820 -0.544 0.000 1.865 282 A HA -0.134 4.187 4.320 0.002 0.000 0.217 282 A C 2.431 179.796 177.584 -0.366 0.000 1.191 282 A CA 2.048 53.522 52.037 -0.937 0.000 0.623 282 A CB -1.445 17.029 19.000 -0.877 0.000 0.826 282 A HN 0.320 nan 8.150 nan 0.000 0.444 283 A N -0.207 122.459 122.820 -0.257 0.000 1.883 283 A HA 0.097 4.418 4.320 0.002 0.000 0.217 283 A C 2.538 180.042 177.584 -0.133 0.000 1.186 283 A CA 2.445 54.390 52.037 -0.152 0.000 0.624 283 A CB -1.137 17.778 19.000 -0.141 0.000 0.822 283 A HN 1.160 nan 8.150 nan 0.000 0.444 284 A N -0.670 122.044 122.820 -0.176 0.000 1.902 284 A HA -0.078 4.243 4.320 0.002 0.000 0.217 284 A C 2.457 180.027 177.584 -0.024 0.000 1.181 284 A CA 2.137 54.090 52.037 -0.140 0.000 0.623 284 A CB -0.893 17.987 19.000 -0.200 0.000 0.818 284 A HN 0.466 nan 8.150 nan 0.000 0.443 285 S N -0.085 115.631 115.700 0.027 0.000 2.348 285 S HA -0.137 4.334 4.470 0.002 0.000 0.221 285 S C 1.823 176.484 174.600 0.101 0.000 1.033 285 S CA 1.569 59.852 58.200 0.138 0.000 1.010 285 S CB -0.535 62.832 63.200 0.279 0.000 0.891 285 S HN 0.547 nan 8.310 nan 0.000 0.442 286 I N 1.555 122.160 120.570 0.059 0.000 2.163 286 I HA -0.196 3.975 4.170 0.002 0.000 0.243 286 I C 1.994 178.140 176.117 0.047 0.000 1.085 286 I CA 1.161 62.497 61.300 0.060 0.000 1.347 286 I CB -0.452 37.572 38.000 0.041 0.000 1.044 286 I HN 0.221 nan 8.210 nan 0.000 0.408 287 L N 0.174 121.411 121.223 0.024 0.000 2.265 287 L HA -0.156 4.185 4.340 0.002 0.000 0.215 287 L C 1.987 178.878 176.870 0.035 0.000 1.117 287 L CA 0.916 55.771 54.840 0.026 0.000 0.782 287 L CB -0.429 41.627 42.059 -0.006 0.000 0.914 287 L HN 0.279 nan 8.230 nan 0.000 0.441 288 E N -0.022 120.205 120.200 0.045 0.000 2.474 288 E HA 0.090 4.441 4.350 0.002 0.000 0.195 288 E C 1.317 177.950 176.600 0.055 0.000 1.039 288 E CA 0.596 57.029 56.400 0.056 0.000 0.881 288 E CB 0.473 30.221 29.700 0.081 0.000 0.970 288 E HN 0.402 nan 8.360 nan 0.000 0.486 289 G N 1.265 110.096 108.800 0.051 0.000 2.221 289 G HA2 -0.266 3.695 3.960 0.002 0.000 0.265 289 G HA3 -0.266 3.695 3.960 0.002 0.000 0.265 289 G C 0.181 175.105 174.900 0.041 0.000 1.041 289 G CA 0.472 45.591 45.100 0.031 0.000 0.807 289 G HN 0.158 nan 8.290 nan 0.000 0.502 290 V N 1.240 121.207 119.914 0.088 0.000 2.370 290 V HA 0.422 4.543 4.120 0.002 0.000 0.283 290 V C -1.515 174.681 176.094 0.171 0.000 1.023 290 V CA -1.751 60.622 62.300 0.122 0.000 0.857 290 V CB 1.850 33.771 31.823 0.164 0.000 0.985 290 V HN 0.123 nan 8.190 nan 0.000 0.443 291 P HA 0.021 nan 4.420 nan 0.000 0.266 291 P C -1.384 176.094 177.300 0.298 0.000 1.193 291 P CA 0.363 63.607 63.100 0.240 0.000 0.770 291 P CB 0.165 32.008 31.700 0.237 0.000 0.836 292 Y N 2.942 123.361 120.300 0.198 0.000 2.406 292 Y HA 0.604 5.155 4.550 0.002 0.000 0.340 292 Y C -1.065 175.001 175.900 0.277 0.000 0.975 292 Y CA -0.826 57.413 58.100 0.232 0.000 1.056 292 Y CB 1.157 39.777 38.460 0.267 0.000 1.210 292 Y HN 0.182 nan 8.280 nan 0.000 0.448 293 I N 6.028 126.478 120.570 -0.199 0.000 2.436 293 I HA 0.286 4.457 4.170 0.002 0.000 0.289 293 I C -0.664 175.367 176.117 -0.143 0.000 1.010 293 I CA -0.681 60.608 61.300 -0.020 0.000 1.098 293 I CB 1.774 39.761 38.000 -0.021 0.000 1.266 293 I HN 0.654 nan 8.210 nan 0.000 0.434 294 N N 4.375 123.206 118.700 0.218 0.000 2.439 294 N HA 0.255 4.996 4.740 0.002 0.000 0.249 294 N C 0.727 176.338 175.510 0.168 0.000 1.003 294 N CA -0.198 52.939 53.050 0.145 0.000 0.942 294 N CB 1.313 39.877 38.487 0.128 0.000 1.115 294 N HN 0.896 nan 8.380 nan 0.000 0.505 295 G N 1.682 110.602 108.800 0.199 0.000 3.088 295 G HA2 0.050 4.011 3.960 0.002 0.000 0.217 295 G HA3 0.050 4.011 3.960 0.002 0.000 0.217 295 G C 0.002 175.025 174.900 0.204 0.000 1.159 295 G CA -0.008 45.201 45.100 0.182 0.000 0.760 295 G HN 0.459 nan 8.290 nan 0.000 0.550 296 S N 0.304 116.144 115.700 0.234 0.000 2.718 296 S HA 0.451 4.922 4.470 0.002 0.000 0.300 296 S C -1.533 173.128 174.600 0.100 0.000 1.117 296 S CA -1.067 57.252 58.200 0.198 0.000 1.002 296 S CB 2.630 66.017 63.200 0.312 0.000 1.092 296 S HN -0.024 nan 8.310 nan 0.000 0.542 297 P HA -0.077 nan 4.420 nan 0.000 0.225 297 P C 0.267 177.573 177.300 0.010 0.000 1.156 297 P CA 0.574 63.750 63.100 0.127 0.000 0.787 297 P CB -0.092 31.728 31.700 0.201 0.000 0.802 298 Q N 2.302 122.023 119.800 -0.132 0.000 2.414 298 Q HA -0.061 4.280 4.340 0.002 0.000 0.288 298 Q C 0.156 175.745 176.000 -0.685 0.000 1.086 298 Q CA 0.493 55.958 55.803 -0.564 0.000 0.943 298 Q CB -0.381 28.151 28.738 -0.344 0.000 1.282 298 Q HN 0.170 nan 8.270 nan 0.000 0.438 299 N N 2.243 120.319 118.700 -1.040 0.000 3.243 299 N HA -0.009 4.732 4.740 0.002 0.000 0.310 299 N C 0.005 175.294 175.510 -0.367 0.000 1.313 299 N CA -0.014 52.715 53.050 -0.535 0.000 1.204 299 N CB 0.090 38.329 38.487 -0.412 0.000 1.483 299 N HN 0.505 nan 8.380 nan 0.000 0.553 300 T N 0.133 114.398 114.554 -0.481 0.000 2.720 300 T HA -0.096 4.256 4.350 0.002 0.000 0.268 300 T C 0.353 174.760 174.700 -0.489 0.000 1.037 300 T CA 1.094 62.839 62.100 -0.591 0.000 1.144 300 T CB -0.368 67.957 68.868 -0.906 0.000 0.864 300 T HN 0.451 nan 8.240 nan 0.000 0.444 301 F N 3.436 123.328 119.950 -0.097 0.000 2.662 301 F HA 0.269 4.797 4.527 0.002 0.000 0.365 301 F C 0.842 176.628 175.800 -0.025 0.000 1.222 301 F CA -1.144 56.827 58.000 -0.049 0.000 1.315 301 F CB -0.767 38.230 39.000 -0.004 0.000 1.711 301 F HN -0.051 nan 8.300 nan 0.000 0.651 302 V N 0.281 120.245 119.914 0.083 0.000 3.051 302 V HA 0.128 4.249 4.120 0.002 0.000 0.306 302 V C -1.147 175.003 176.094 0.093 0.000 1.083 302 V CA -1.553 60.789 62.300 0.071 0.000 1.104 302 V CB 0.628 32.471 31.823 0.033 0.000 1.027 302 V HN 0.185 nan 8.190 nan 0.000 0.483 303 P HA -0.212 nan 4.420 nan 0.000 0.218 303 P C 1.600 178.943 177.300 0.072 0.000 1.154 303 P CA 2.529 65.680 63.100 0.084 0.000 0.872 303 P CB -0.247 31.496 31.700 0.071 0.000 0.790 304 G N 0.065 108.897 108.800 0.053 0.000 2.440 304 G HA2 -0.215 3.746 3.960 0.002 0.000 0.218 304 G HA3 -0.215 3.746 3.960 0.002 0.000 0.218 304 G C 1.783 176.709 174.900 0.044 0.000 1.154 304 G CA 0.523 45.646 45.100 0.038 0.000 0.767 304 G HN 0.249 nan 8.290 nan 0.000 0.552 305 L N 0.166 121.423 121.223 0.056 0.000 2.056 305 L HA -0.065 4.276 4.340 0.002 0.000 0.207 305 L C 3.035 179.960 176.870 0.092 0.000 1.078 305 L CA 0.462 55.344 54.840 0.070 0.000 0.749 305 L CB -0.295 41.820 42.059 0.093 0.000 0.901 305 L HN 0.105 nan 8.230 nan 0.000 0.433 306 V N -0.435 119.542 119.914 0.104 0.000 2.392 306 V HA -0.355 3.766 4.120 0.002 0.000 0.249 306 V C 2.374 178.501 176.094 0.054 0.000 1.059 306 V CA 1.979 64.319 62.300 0.068 0.000 1.051 306 V CB -0.589 31.290 31.823 0.092 0.000 0.658 306 V HN 0.546 nan 8.190 nan 0.000 0.455 307 Q N -0.597 119.246 119.800 0.072 0.000 2.083 307 Q HA -0.143 4.198 4.340 0.002 0.000 0.198 307 Q C 2.366 178.412 176.000 0.078 0.000 0.969 307 Q CA 1.343 57.194 55.803 0.079 0.000 0.838 307 Q CB -0.123 28.658 28.738 0.072 0.000 0.900 307 Q HN 0.589 nan 8.270 nan 0.000 0.436 308 L N 0.365 121.618 121.223 0.050 0.000 2.079 308 L HA -0.175 4.166 4.340 0.002 0.000 0.210 308 L C 2.120 179.033 176.870 0.072 0.000 1.081 308 L CA 1.812 56.673 54.840 0.035 0.000 0.752 308 L CB -0.711 41.357 42.059 0.015 0.000 0.896 308 L HN 0.350 nan 8.230 nan 0.000 0.433 309 A N -0.312 122.543 122.820 0.058 0.000 1.929 309 A HA -0.183 4.138 4.320 0.002 0.000 0.216 309 A C 1.984 179.592 177.584 0.039 0.000 1.176 309 A CA 1.218 53.283 52.037 0.047 0.000 0.628 309 A CB -0.341 18.670 19.000 0.017 0.000 0.816 309 A HN 0.574 nan 8.150 nan 0.000 0.444 310 E N -1.088 119.130 120.200 0.030 0.000 2.072 310 E HA -0.215 4.136 4.350 0.002 0.000 0.191 310 E C 2.023 178.677 176.600 0.090 0.000 0.985 310 E CA 1.115 57.534 56.400 0.031 0.000 0.801 310 E CB -0.364 29.374 29.700 0.063 0.000 0.750 310 E HN 0.779 nan 8.360 nan 0.000 0.452 311 H N 1.098 120.181 119.070 0.022 0.000 2.389 311 H HA -0.043 4.515 4.556 0.002 0.000 0.299 311 H C 1.525 176.864 175.328 0.018 0.000 1.081 311 H CA 1.096 57.159 56.048 0.026 0.000 1.345 311 H CB 0.449 30.228 29.762 0.029 0.000 1.393 311 H HN 0.073 nan 8.280 nan 0.000 0.520 312 E N 0.037 120.364 120.200 0.212 0.000 2.371 312 E HA 0.044 4.395 4.350 0.002 0.000 0.194 312 E C 1.148 177.769 176.600 0.035 0.000 1.012 312 E CA 0.689 57.171 56.400 0.136 0.000 0.860 312 E CB -0.051 29.721 29.700 0.120 0.000 0.811 312 E HN 0.667 nan 8.360 nan 0.000 0.502 313 G N 2.620 111.430 108.800 0.016 0.000 2.246 313 G HA2 -0.270 3.691 3.960 0.002 0.000 0.273 313 G HA3 -0.270 3.691 3.960 0.002 0.000 0.273 313 G C 0.389 175.247 174.900 -0.069 0.000 1.055 313 G CA 0.886 45.971 45.100 -0.024 0.000 0.851 313 G HN 0.353 nan 8.290 nan 0.000 0.500 314 T N -2.392 112.149 114.554 -0.022 0.000 2.942 314 T HA 0.758 5.109 4.350 0.002 0.000 0.289 314 T C 0.113 174.881 174.700 0.114 0.000 1.044 314 T CA -1.070 61.011 62.100 -0.031 0.000 1.023 314 T CB 2.084 70.972 68.868 0.033 0.000 1.123 314 T HN 0.275 nan 8.240 nan 0.000 0.512 315 F N 1.201 121.162 119.950 0.020 0.000 2.375 315 F HA 0.636 5.164 4.527 0.002 0.000 0.333 315 F C 0.529 176.344 175.800 0.024 0.000 1.104 315 F CA -1.276 56.731 58.000 0.011 0.000 1.149 315 F CB 1.260 40.283 39.000 0.038 0.000 1.190 315 F HN 0.619 nan 8.300 nan 0.000 0.533 316 I N 0.739 121.379 120.570 0.118 0.000 2.802 316 I HA 0.933 5.104 4.170 0.002 0.000 0.298 316 I C -1.464 174.502 176.117 -0.251 0.000 1.176 316 I CA -0.633 60.623 61.300 -0.073 0.000 1.025 316 I CB 2.159 39.959 38.000 -0.332 0.000 1.243 316 I HN 0.592 nan 8.210 nan 0.000 0.424 317 A N 3.108 125.796 122.820 -0.219 0.000 2.610 317 A HA 1.034 5.355 4.320 0.002 0.000 0.291 317 A C -0.238 177.399 177.584 0.088 0.000 1.086 317 A CA -0.142 51.823 52.037 -0.121 0.000 0.677 317 A CB 1.034 20.039 19.000 0.008 0.000 1.278 317 A HN 2.311 nan 8.150 nan 0.000 0.414 318 G N -0.580 108.307 108.800 0.144 0.000 2.293 318 G HA2 0.506 4.467 3.960 0.002 0.000 0.282 318 G HA3 0.506 4.467 3.960 0.002 0.000 0.282 318 G C -1.227 173.826 174.900 0.255 0.000 1.299 318 G CA 0.720 45.982 45.100 0.270 0.000 1.018 318 G HN 1.975 nan 8.290 nan 0.000 0.478 319 D N -0.455 120.092 120.400 0.245 0.000 3.373 319 D HA 0.362 5.003 4.640 0.002 0.000 0.198 319 D C -0.553 175.836 176.300 0.148 0.000 1.085 319 D CA 1.987 56.091 54.000 0.174 0.000 0.919 319 D CB -0.853 40.052 40.800 0.175 0.000 0.734 319 D HN 1.366 nan 8.370 nan 0.000 0.365 320 D N 0.137 120.622 120.400 0.142 0.000 7.414 320 D HA -0.160 4.481 4.640 0.002 0.000 0.249 320 D C -0.658 175.724 176.300 0.138 0.000 2.075 320 D CA -0.063 54.018 54.000 0.135 0.000 1.907 320 D CB 0.084 40.958 40.800 0.123 0.000 0.774 320 D HN 0.267 nan 8.370 nan 0.000 0.482 321 L N 2.824 124.129 121.223 0.136 0.000 2.540 321 L HA 0.097 4.438 4.340 0.002 0.000 0.276 321 L C 1.123 178.070 176.870 0.128 0.000 1.212 321 L CA 0.918 55.843 54.840 0.142 0.000 0.893 321 L CB 0.364 42.493 42.059 0.117 0.000 1.138 321 L HN 0.360 nan 8.230 nan 0.000 0.491 322 K N 2.789 123.273 120.400 0.141 0.000 2.339 322 K HA 0.256 4.577 4.320 0.002 0.000 0.286 322 K C 0.165 176.815 176.600 0.083 0.000 1.050 322 K CA -0.327 56.014 56.287 0.090 0.000 0.956 322 K CB 0.562 33.092 32.500 0.050 0.000 0.990 322 K HN 0.783 nan 8.250 nan 0.000 0.475 323 S N 2.729 118.463 115.700 0.058 0.000 2.632 323 S HA 0.202 4.674 4.470 0.002 0.000 0.267 323 S C 1.358 175.981 174.600 0.038 0.000 1.276 323 S CA -0.369 57.862 58.200 0.052 0.000 0.998 323 S CB 1.445 64.670 63.200 0.041 0.000 0.953 323 S HN 0.742 nan 8.310 nan 0.000 0.547 324 G N 0.180 109.005 108.800 0.042 0.000 2.422 324 G HA2 -0.201 3.760 3.960 0.002 0.000 0.218 324 G HA3 -0.201 3.760 3.960 0.002 0.000 0.218 324 G C 1.344 176.258 174.900 0.023 0.000 1.146 324 G CA 0.913 46.034 45.100 0.035 0.000 0.769 324 G HN 0.696 nan 8.290 nan 0.000 0.547 325 Q N 0.160 119.974 119.800 0.022 0.000 2.230 325 Q HA 0.003 4.344 4.340 0.002 0.000 0.202 325 Q C 2.559 178.577 176.000 0.030 0.000 0.963 325 Q CA 1.739 57.558 55.803 0.026 0.000 0.866 325 Q CB -0.471 28.278 28.738 0.019 0.000 0.931 325 Q HN 0.393 nan 8.270 nan 0.000 0.452 326 T N 0.123 114.688 114.554 0.019 0.000 2.812 326 T HA -0.053 4.298 4.350 0.002 0.000 0.264 326 T C 1.423 176.116 174.700 -0.012 0.000 1.042 326 T CA 1.218 63.325 62.100 0.011 0.000 1.140 326 T CB -0.032 68.840 68.868 0.007 0.000 0.870 326 T HN 0.298 nan 8.240 nan 0.000 0.445 327 K N 0.514 120.895 120.400 -0.032 0.000 2.057 327 K HA -0.014 4.307 4.320 0.002 0.000 0.207 327 K C 2.133 178.708 176.600 -0.041 0.000 1.049 327 K CA 0.885 57.125 56.287 -0.078 0.000 0.931 327 K CB -0.313 32.136 32.500 -0.085 0.000 0.714 327 K HN 0.117 nan 8.250 nan 0.000 0.440 328 L N 1.873 123.094 121.223 -0.003 0.000 1.994 328 L HA -0.177 4.164 4.340 0.002 0.000 0.208 328 L C 2.045 178.934 176.870 0.033 0.000 1.071 328 L CA 1.768 56.617 54.840 0.014 0.000 0.745 328 L CB -0.332 41.748 42.059 0.036 0.000 0.892 328 L HN 0.052 nan 8.230 nan 0.000 0.431 329 K N -1.337 119.109 120.400 0.076 0.000 2.044 329 K HA -0.221 4.100 4.320 0.002 0.000 0.210 329 K C 2.353 178.995 176.600 0.070 0.000 1.049 329 K CA 1.717 58.092 56.287 0.146 0.000 0.927 329 K CB -0.511 32.101 32.500 0.187 0.000 0.713 329 K HN 0.275 nan 8.250 nan 0.000 0.443 330 S N 0.641 116.359 115.700 0.029 0.000 2.374 330 S HA -0.143 4.328 4.470 0.002 0.000 0.227 330 S C 2.013 176.609 174.600 -0.007 0.000 1.037 330 S CA 1.449 59.649 58.200 0.000 0.000 1.024 330 S CB -0.204 62.972 63.200 -0.040 0.000 0.861 330 S HN 0.116 nan 8.310 nan 0.000 0.456 331 V N 2.129 122.034 119.914 -0.015 0.000 2.358 331 V HA -0.076 4.045 4.120 0.002 0.000 0.246 331 V C 2.488 178.594 176.094 0.020 0.000 1.047 331 V CA 1.329 63.627 62.300 -0.004 0.000 1.035 331 V CB -0.645 31.164 31.823 -0.023 0.000 0.658 331 V HN 0.446 nan 8.190 nan 0.000 0.452 332 L N 0.430 121.640 121.223 -0.022 0.000 1.994 332 L HA -0.127 4.214 4.340 0.002 0.000 0.208 332 L C 2.674 179.507 176.870 -0.062 0.000 1.071 332 L CA 2.634 57.441 54.840 -0.056 0.000 0.745 332 L CB -1.409 40.520 42.059 -0.216 0.000 0.892 332 L HN 0.362 nan 8.230 nan 0.000 0.431 333 A N -0.770 121.973 122.820 -0.128 0.000 1.908 333 A HA -0.299 4.022 4.320 0.002 0.000 0.218 333 A C 2.151 179.727 177.584 -0.013 0.000 1.181 333 A CA 1.912 53.902 52.037 -0.079 0.000 0.627 333 A CB -0.541 18.468 19.000 0.016 0.000 0.818 333 A HN 0.548 nan 8.150 nan 0.000 0.445 334 Q N -0.853 118.958 119.800 0.018 0.000 2.030 334 Q HA -0.194 4.147 4.340 0.002 0.000 0.204 334 Q C 1.745 177.778 176.000 0.056 0.000 0.986 334 Q CA 2.295 58.117 55.803 0.032 0.000 0.843 334 Q CB -0.675 28.087 28.738 0.040 0.000 0.904 334 Q HN 0.610 nan 8.270 nan 0.000 0.420 335 F N 0.277 120.196 119.950 -0.052 0.000 2.091 335 F HA -0.221 4.307 4.527 0.002 0.000 0.299 335 F C 1.576 177.352 175.800 -0.040 0.000 1.103 335 F CA 1.758 59.731 58.000 -0.045 0.000 1.228 335 F CB -0.484 38.481 39.000 -0.058 0.000 0.984 335 F HN 0.175 nan 8.300 nan 0.000 0.477 336 L N -0.630 120.394 121.223 -0.332 0.000 2.017 336 L HA -0.211 4.130 4.340 0.002 0.000 0.208 336 L C 2.453 179.175 176.870 -0.245 0.000 1.073 336 L CA 1.161 55.759 54.840 -0.402 0.000 0.745 336 L CB -0.949 41.005 42.059 -0.175 0.000 0.894 336 L HN 0.028 nan 8.230 nan 0.000 0.432 337 V N -0.220 119.628 119.914 -0.111 0.000 2.407 337 V HA -0.284 3.837 4.120 0.002 0.000 0.248 337 V C 1.943 177.999 176.094 -0.064 0.000 1.055 337 V CA 1.818 64.098 62.300 -0.033 0.000 1.049 337 V CB -0.533 31.297 31.823 0.011 0.000 0.662 337 V HN 0.427 nan 8.190 nan 0.000 0.455 338 D N 0.385 120.728 120.400 -0.096 0.000 2.264 338 D HA -0.031 4.611 4.640 0.002 0.000 0.208 338 D C 1.765 177.993 176.300 -0.120 0.000 0.966 338 D CA 1.321 55.274 54.000 -0.079 0.000 0.864 338 D CB -0.082 40.693 40.800 -0.041 0.000 0.933 338 D HN 0.484 nan 8.370 nan 0.000 0.499 339 A N -0.536 122.152 122.820 -0.219 0.000 2.379 339 A HA 0.495 4.816 4.320 0.002 0.000 0.236 339 A C 1.579 179.070 177.584 -0.155 0.000 1.272 339 A CA 0.563 52.465 52.037 -0.224 0.000 0.886 339 A CB -0.213 18.542 19.000 -0.408 0.000 0.962 339 A HN 0.152 nan 8.150 nan 0.000 0.504 340 G N -0.365 108.368 108.800 -0.111 0.000 2.160 340 G HA2 -0.236 3.725 3.960 0.002 0.000 0.251 340 G HA3 -0.236 3.725 3.960 0.002 0.000 0.251 340 G C 0.040 174.885 174.900 -0.091 0.000 1.008 340 G CA 0.520 45.572 45.100 -0.079 0.000 0.724 340 G HN 0.504 nan 8.290 nan 0.000 0.514 341 I N -0.104 120.401 120.570 -0.108 0.000 2.392 341 I HA 0.321 4.492 4.170 0.002 0.000 0.295 341 I C 0.668 176.754 176.117 -0.051 0.000 0.985 341 I CA -0.681 60.557 61.300 -0.103 0.000 1.221 341 I CB 1.722 39.642 38.000 -0.133 0.000 1.366 341 I HN 0.020 nan 8.210 nan 0.000 0.467 342 K N 8.120 128.474 120.400 -0.077 0.000 2.231 342 K HA 0.358 4.679 4.320 0.002 0.000 0.255 342 K C -2.477 174.137 176.600 0.024 0.000 1.108 342 K CA -1.647 54.592 56.287 -0.079 0.000 0.997 342 K CB 0.575 32.917 32.500 -0.264 0.000 1.549 342 K HN 0.178 nan 8.250 nan 0.000 0.419 343 P HA -0.083 nan 4.420 nan 0.000 0.266 343 P C 0.329 177.763 177.300 0.223 0.000 1.215 343 P CA -0.128 63.090 63.100 0.196 0.000 0.763 343 P CB 1.017 32.863 31.700 0.243 0.000 0.806 344 V N 0.799 120.818 119.914 0.176 0.000 3.643 344 V HA 0.297 4.418 4.120 0.002 0.000 0.280 344 V C 0.470 176.679 176.094 0.191 0.000 1.351 344 V CA 0.339 62.745 62.300 0.177 0.000 1.073 344 V CB 0.232 32.141 31.823 0.143 0.000 0.863 344 V HN 0.448 nan 8.190 nan 0.000 0.436 345 S N -0.053 115.775 115.700 0.213 0.000 2.536 345 S HA 0.803 5.274 4.470 0.002 0.000 0.271 345 S C -1.176 173.482 174.600 0.097 0.000 1.134 345 S CA -0.537 57.762 58.200 0.164 0.000 0.897 345 S CB 1.785 65.117 63.200 0.219 0.000 1.094 345 S HN 0.337 nan 8.310 nan 0.000 0.473 346 I N 3.366 123.915 120.570 -0.035 0.000 2.714 346 I HA 0.319 4.490 4.170 0.002 0.000 0.274 346 I C -0.135 175.812 176.117 -0.284 0.000 1.261 346 I CA -0.559 60.579 61.300 -0.270 0.000 1.008 346 I CB 1.236 39.120 38.000 -0.193 0.000 1.289 346 I HN 0.707 nan 8.210 nan 0.000 0.529 347 A N 3.579 126.246 122.820 -0.254 0.000 2.415 347 A HA 0.555 4.876 4.320 0.002 0.000 0.309 347 A C 0.221 177.519 177.584 -0.477 0.000 1.356 347 A CA 0.009 51.881 52.037 -0.274 0.000 0.998 347 A CB 0.560 19.588 19.000 0.046 0.000 1.145 347 A HN 0.535 nan 8.150 nan 0.000 0.545 348 S N 1.986 117.306 115.700 -0.634 0.000 2.585 348 S HA 0.773 5.244 4.470 0.002 0.000 0.277 348 S C -1.015 173.047 174.600 -0.896 0.000 1.241 348 S CA -0.165 57.725 58.200 -0.516 0.000 1.041 348 S CB 0.224 63.253 63.200 -0.286 0.000 0.987 348 S HN 0.494 nan 8.310 nan 0.000 0.512 349 Y N 1.820 122.120 120.300 0.000 0.000 2.597 349 Y HA 0.580 5.131 4.550 0.002 0.000 0.340 349 Y C 0.266 176.197 175.900 0.053 0.000 1.097 349 Y CA -1.028 57.092 58.100 0.033 0.000 1.037 349 Y CB 1.899 40.388 38.460 0.047 0.000 1.305 349 Y HN 0.631 nan 8.280 nan 0.000 0.463 350 N N 0.858 119.721 118.700 0.272 0.000 2.859 350 N HA 0.322 5.064 4.740 0.002 0.000 0.250 350 N C -2.294 173.395 175.510 0.297 0.000 1.341 350 N CA -0.668 52.495 53.050 0.189 0.000 0.881 350 N CB 2.387 40.925 38.487 0.085 0.000 1.516 350 N HN 0.906 nan 8.380 nan 0.000 0.503 351 H N 0.258 119.355 119.070 0.044 0.000 3.394 351 H HA 0.207 4.764 4.556 0.002 0.000 0.354 351 H C -1.284 174.064 175.328 0.032 0.000 1.495 351 H CA -0.657 55.417 56.048 0.042 0.000 1.652 351 H CB -0.774 29.013 29.762 0.042 0.000 2.204 351 H HN 0.313 nan 8.280 nan 0.000 0.494 352 L N 0.941 122.182 121.223 0.030 0.000 2.567 352 L HA 0.847 5.188 4.340 0.002 0.000 0.238 352 L C 1.236 178.127 176.870 0.036 0.000 1.168 352 L CA -0.196 54.643 54.840 -0.002 0.000 0.817 352 L CB 0.239 42.306 42.059 0.014 0.000 1.409 352 L HN 0.729 nan 8.230 nan 0.000 0.502 353 G N -0.022 108.791 108.800 0.021 0.000 4.432 353 G HA2 0.319 4.280 3.960 0.002 0.000 0.294 353 G HA3 0.319 4.280 3.960 0.002 0.000 0.294 353 G C -0.432 174.478 174.900 0.017 0.000 1.141 353 G CA -0.313 44.802 45.100 0.024 0.000 0.895 353 G HN 0.778 nan 8.290 nan 0.000 0.548 354 N N -1.045 117.672 118.700 0.029 0.000 2.405 354 N HA 0.145 4.886 4.740 0.002 0.000 0.285 354 N C 0.169 175.712 175.510 0.056 0.000 1.262 354 N CA -1.056 52.010 53.050 0.025 0.000 0.773 354 N CB 1.041 39.538 38.487 0.017 0.000 1.490 354 N HN -0.126 nan 8.380 nan 0.000 0.486 355 N N -0.142 118.589 118.700 0.052 0.000 2.651 355 N HA -0.185 4.556 4.740 0.002 0.000 0.193 355 N C 0.665 176.244 175.510 0.115 0.000 1.149 355 N CA 0.794 53.909 53.050 0.108 0.000 0.933 355 N CB -0.149 38.384 38.487 0.077 0.000 0.974 355 N HN 0.562 nan 8.380 nan 0.000 0.448 356 D N -1.236 119.212 120.400 0.080 0.000 2.123 356 D HA -0.008 4.633 4.640 0.002 0.000 0.200 356 D C 1.870 178.223 176.300 0.088 0.000 0.976 356 D CA 1.401 55.444 54.000 0.072 0.000 0.831 356 D CB -0.544 40.289 40.800 0.055 0.000 0.974 356 D HN 0.339 nan 8.370 nan 0.000 0.469 357 G N -1.288 107.573 108.800 0.103 0.000 2.430 357 G HA2 -0.250 3.711 3.960 0.002 0.000 0.216 357 G HA3 -0.250 3.711 3.960 0.002 0.000 0.216 357 G C 1.517 176.502 174.900 0.143 0.000 1.146 357 G CA 0.474 45.640 45.100 0.110 0.000 0.793 357 G HN 0.310 nan 8.290 nan 0.000 0.537 358 Y N 2.067 122.388 120.300 0.035 0.000 2.274 358 Y HA -0.122 4.430 4.550 0.002 0.000 0.290 358 Y C 2.319 178.242 175.900 0.039 0.000 1.145 358 Y CA 1.574 59.693 58.100 0.033 0.000 1.203 358 Y CB -0.242 38.232 38.460 0.023 0.000 0.984 358 Y HN 0.344 nan 8.280 nan 0.000 0.533 359 N N -0.148 118.539 118.700 -0.021 0.000 2.416 359 N HA -0.108 4.633 4.740 0.002 0.000 0.177 359 N C 1.858 177.345 175.510 -0.038 0.000 1.036 359 N CA 0.690 53.691 53.050 -0.080 0.000 0.901 359 N CB -0.468 38.032 38.487 0.021 0.000 0.976 359 N HN 0.411 nan 8.380 nan 0.000 0.444 360 L N 0.526 121.754 121.223 0.008 0.000 2.265 360 L HA 0.013 4.354 4.340 0.002 0.000 0.215 360 L C 0.384 177.256 176.870 0.004 0.000 1.117 360 L CA 1.002 55.859 54.840 0.028 0.000 0.782 360 L CB -1.368 40.724 42.059 0.054 0.000 0.914 360 L HN 0.344 nan 8.230 nan 0.000 0.441 381 I N 2.550 122.948 120.570 -0.287 0.000 2.617 381 I HA 0.108 4.279 4.170 0.002 0.000 0.256 381 I C 2.776 178.731 176.117 -0.270 0.000 1.167 381 I CA 1.671 62.647 61.300 -0.540 0.000 1.469 381 I CB -0.912 36.793 38.000 -0.492 0.000 1.098 381 I HN 0.327 nan 8.210 nan 0.000 0.436 382 A N 0.889 123.636 122.820 -0.123 0.000 2.123 382 A HA -0.061 4.260 4.320 0.002 0.000 0.214 382 A C 2.458 180.043 177.584 0.001 0.000 1.152 382 A CA 1.261 53.280 52.037 -0.030 0.000 0.728 382 A CB -0.338 18.665 19.000 0.004 0.000 0.814 382 A HN 0.505 nan 8.150 nan 0.000 0.464 383 S N 0.113 115.802 115.700 -0.018 0.000 2.348 383 S HA -0.028 4.443 4.470 0.002 0.000 0.219 383 S C 0.930 175.549 174.600 0.032 0.000 1.033 383 S CA 0.613 58.816 58.200 0.005 0.000 0.974 383 S CB -0.480 62.716 63.200 -0.007 0.000 0.868 383 S HN 0.406 nan 8.310 nan 0.000 0.459 384 N N 2.847 121.580 118.700 0.054 0.000 2.482 384 N HA 0.108 4.849 4.740 0.002 0.000 0.242 384 N C -0.025 175.611 175.510 0.210 0.000 1.100 384 N CA 0.157 53.291 53.050 0.140 0.000 0.946 384 N CB 0.807 39.431 38.487 0.229 0.000 1.227 384 N HN 0.588 nan 8.380 nan 0.000 0.508 385 D N 3.243 123.726 120.400 0.138 0.000 2.333 385 D HA -0.066 4.575 4.640 0.002 0.000 0.208 385 D C 1.697 178.059 176.300 0.104 0.000 0.984 385 D CA 0.207 54.288 54.000 0.134 0.000 0.873 385 D CB 0.392 41.260 40.800 0.113 0.000 0.935 385 D HN 0.459 nan 8.370 nan 0.000 0.521 386 I N 0.139 120.757 120.570 0.080 0.000 2.142 386 I HA -0.239 3.932 4.170 0.002 0.000 0.240 386 I C 2.044 178.152 176.117 -0.014 0.000 1.078 386 I CA 0.896 62.215 61.300 0.031 0.000 1.343 386 I CB -0.114 37.897 38.000 0.017 0.000 1.046 386 I HN -0.029 nan 8.210 nan 0.000 0.405 387 L N -0.792 120.409 121.223 -0.036 0.000 2.375 387 L HA 0.030 4.372 4.340 0.002 0.000 0.215 387 L C -0.019 176.593 176.870 -0.429 0.000 1.108 387 L CA 0.992 55.688 54.840 -0.239 0.000 0.830 387 L CB -0.362 41.509 42.059 -0.313 0.000 0.959 387 L HN 0.122 nan 8.230 nan 0.000 0.457 388 Y N 0.408 120.711 120.300 0.005 0.000 2.575 388 Y HA 0.424 4.975 4.550 0.002 0.000 0.326 388 Y C 0.184 176.093 175.900 0.015 0.000 0.979 388 Y CA -1.152 56.955 58.100 0.011 0.000 1.286 388 Y CB 0.210 38.679 38.460 0.014 0.000 1.093 388 Y HN 0.163 nan 8.280 nan 0.000 0.501 389 N N -0.738 118.015 118.700 0.088 0.000 3.316 389 N HA 0.442 5.183 4.740 0.002 0.000 0.300 389 N C -1.510 174.028 175.510 0.046 0.000 1.567 389 N CA -0.980 52.109 53.050 0.066 0.000 0.821 389 N CB 1.040 39.550 38.487 0.039 0.000 1.748 389 N HN 0.111 nan 8.380 nan 0.000 0.603 411 S N 1.638 117.336 115.700 -0.003 0.000 2.671 411 S HA 0.056 4.527 4.470 0.002 0.000 0.331 411 S C 0.147 174.723 174.600 -0.040 0.000 1.182 411 S CA -0.160 58.034 58.200 -0.011 0.000 1.276 411 S CB -0.320 62.880 63.200 -0.000 0.000 1.360 411 S HN 0.208 nan 8.310 nan 0.000 0.563 412 K N 4.015 124.381 120.400 -0.057 0.000 2.185 412 K HA 0.412 4.733 4.320 0.002 0.000 0.271 412 K C -1.072 175.411 176.600 -0.196 0.000 1.013 412 K CA -0.570 55.647 56.287 -0.117 0.000 0.943 412 K CB 0.850 33.307 32.500 -0.072 0.000 0.998 412 K HN 0.399 nan 8.250 nan 0.000 0.468 413 V N 2.741 122.417 119.914 -0.397 0.000 2.444 413 V HA 0.555 4.676 4.120 0.002 0.000 0.294 413 V C -0.562 175.292 176.094 -0.400 0.000 1.022 413 V CA -0.876 61.152 62.300 -0.454 0.000 0.850 413 V CB 1.149 32.618 31.823 -0.590 0.000 0.992 413 V HN 0.923 nan 8.190 nan 0.000 0.426 414 A N 5.364 128.024 122.820 -0.266 0.000 2.374 414 A HA 1.028 5.349 4.320 0.002 0.000 0.317 414 A C -0.877 176.635 177.584 -0.121 0.000 1.094 414 A CA -0.692 51.273 52.037 -0.120 0.000 0.765 414 A CB 1.820 20.782 19.000 -0.062 0.000 1.268 414 A HN 0.900 nan 8.150 nan 0.000 0.438 415 M N 1.875 121.503 119.600 0.047 0.000 2.277 415 M HA 0.559 5.040 4.480 0.002 0.000 0.282 415 M C -2.360 174.063 176.300 0.205 0.000 1.074 415 M CA -0.203 55.174 55.300 0.127 0.000 0.954 415 M CB 1.943 34.652 32.600 0.182 0.000 1.672 415 M HN 0.606 nan 8.290 nan 0.000 0.471 416 D N 2.682 123.176 120.400 0.157 0.000 2.787 416 D HA 0.475 5.116 4.640 0.002 0.000 0.246 416 D C -1.616 174.723 176.300 0.066 0.000 1.150 416 D CA -0.305 53.730 54.000 0.059 0.000 0.864 416 D CB 1.823 42.637 40.800 0.024 0.000 1.481 416 D HN 0.625 nan 8.370 nan 0.000 0.509 417 E N 1.613 121.786 120.200 -0.045 0.000 2.199 417 E HA 0.372 4.723 4.350 0.002 0.000 0.265 417 E C -1.404 175.119 176.600 -0.128 0.000 0.882 417 E CA -0.754 55.667 56.400 0.035 0.000 0.759 417 E CB 0.829 30.600 29.700 0.118 0.000 1.148 417 E HN 0.336 nan 8.360 nan 0.000 0.412 418 Y N 2.928 123.321 120.300 0.155 0.000 2.341 418 Y HA 0.350 4.902 4.550 0.002 0.000 0.337 418 Y C -0.905 175.136 175.900 0.236 0.000 1.014 418 Y CA -0.775 57.424 58.100 0.165 0.000 1.111 418 Y CB 1.114 39.652 38.460 0.131 0.000 1.194 418 Y HN 0.489 nan 8.280 nan 0.000 0.462 419 Y N 2.303 122.721 120.300 0.198 0.000 2.338 419 Y HA 0.599 5.151 4.550 0.002 0.000 0.328 419 Y C -0.717 175.291 175.900 0.179 0.000 0.965 419 Y CA -0.912 57.285 58.100 0.161 0.000 1.208 419 Y CB 1.043 39.564 38.460 0.102 0.000 1.132 419 Y HN 0.584 nan 8.280 nan 0.000 0.469 420 S N 4.751 120.382 115.700 -0.114 0.000 2.566 420 S HA 0.428 4.900 4.470 0.002 0.000 0.298 420 S C -1.206 173.251 174.600 -0.240 0.000 1.083 420 S CA -1.139 57.000 58.200 -0.102 0.000 0.978 420 S CB 1.433 64.621 63.200 -0.019 0.000 1.073 420 S HN 0.644 nan 8.310 nan 0.000 0.491 421 E N 2.074 122.156 120.200 -0.197 0.000 2.227 421 E HA 0.555 4.907 4.350 0.002 0.000 0.282 421 E C -0.761 175.686 176.600 -0.256 0.000 1.015 421 E CA -0.643 55.568 56.400 -0.315 0.000 0.823 421 E CB 0.752 30.291 29.700 -0.268 0.000 1.081 421 E HN 0.370 nan 8.360 nan 0.000 0.396 422 L N 2.153 123.202 121.223 -0.291 0.000 2.544 422 L HA 0.439 4.781 4.340 0.002 0.000 0.256 422 L C 0.868 177.629 176.870 -0.181 0.000 1.097 422 L CA -1.500 53.226 54.840 -0.190 0.000 0.812 422 L CB 0.628 42.599 42.059 -0.147 0.000 1.440 422 L HN 0.648 nan 8.230 nan 0.000 0.496 423 M N -0.182 119.342 119.600 -0.126 0.000 2.207 423 M HA 0.265 4.747 4.480 0.002 0.000 0.311 423 M C 0.197 176.435 176.300 -0.102 0.000 1.127 423 M CA -0.148 55.089 55.300 -0.105 0.000 1.181 423 M CB 0.262 32.817 32.600 -0.075 0.000 1.409 423 M HN 0.432 nan 8.290 nan 0.000 0.461 424 L N 1.181 122.355 121.223 -0.083 0.000 3.781 424 L HA -0.284 4.057 4.340 0.002 0.000 0.426 424 L C 0.978 177.803 176.870 -0.075 0.000 1.197 424 L CA 0.785 55.586 54.840 -0.065 0.000 0.907 424 L CB -2.688 39.344 42.059 -0.044 0.000 1.812 424 L HN 1.332 nan 8.230 nan 0.000 0.956 425 G N -1.805 106.923 108.800 -0.120 0.000 2.184 425 G HA2 -0.220 3.741 3.960 0.002 0.000 0.264 425 G HA3 -0.220 3.741 3.960 0.002 0.000 0.264 425 G C 0.639 175.402 174.900 -0.228 0.000 0.975 425 G CA 0.298 45.312 45.100 -0.142 0.000 0.642 425 G HN 1.059 nan 8.290 nan 0.000 0.536 426 G N -1.124 107.543 108.800 -0.223 0.000 2.616 426 G HA2 0.599 4.561 3.960 0.002 0.000 0.268 426 G HA3 0.599 4.561 3.960 0.002 0.000 0.268 426 G C -0.411 174.221 174.900 -0.447 0.000 1.213 426 G CA -0.059 44.938 45.100 -0.172 0.000 0.926 426 G HN 0.601 nan 8.290 nan 0.000 0.523 427 H N -1.672 117.351 119.070 -0.078 0.000 2.946 427 H HA 0.530 5.087 4.556 0.002 0.000 0.365 427 H C -0.562 174.688 175.328 -0.129 0.000 1.197 427 H CA -0.701 55.232 56.048 -0.192 0.000 1.131 427 H CB 2.146 31.736 29.762 -0.286 0.000 1.849 427 H HN 0.560 nan 8.280 nan 0.000 0.555 428 N N 0.449 119.113 118.700 -0.060 0.000 2.295 428 N HA 0.326 5.067 4.740 0.002 0.000 0.293 428 N C -1.599 173.959 175.510 0.079 0.000 1.040 428 N CA -0.825 52.234 53.050 0.016 0.000 0.840 428 N CB 1.746 40.229 38.487 -0.007 0.000 1.468 428 N HN 0.559 nan 8.380 nan 0.000 0.478 429 R N 4.614 125.221 120.500 0.178 0.000 2.435 429 R HA 0.510 4.852 4.340 0.002 0.000 0.308 429 R C -1.257 175.172 176.300 0.215 0.000 0.975 429 R CA -0.458 55.805 56.100 0.271 0.000 0.867 429 R CB 0.437 30.923 30.300 0.309 0.000 1.171 429 R HN 0.596 nan 8.270 nan 0.000 0.470 430 I N 3.105 123.827 120.570 0.253 0.000 2.474 430 I HA 0.321 4.493 4.170 0.002 0.000 0.294 430 I C -0.288 176.007 176.117 0.297 0.000 1.005 430 I CA -0.817 60.624 61.300 0.235 0.000 1.113 430 I CB 2.246 40.368 38.000 0.203 0.000 1.289 430 I HN 0.621 nan 8.210 nan 0.000 0.436 431 S N 6.718 122.556 115.700 0.229 0.000 2.532 431 S HA 0.667 5.138 4.470 0.002 0.000 0.299 431 S C -0.930 173.798 174.600 0.214 0.000 1.105 431 S CA -0.784 57.554 58.200 0.229 0.000 1.018 431 S CB 1.767 65.072 63.200 0.175 0.000 1.021 431 S HN 0.353 nan 8.310 nan 0.000 0.483 432 I N 4.535 125.247 120.570 0.238 0.000 2.355 432 I HA 0.368 4.539 4.170 0.002 0.000 0.288 432 I C 0.092 176.327 176.117 0.197 0.000 0.999 432 I CA -0.332 61.089 61.300 0.201 0.000 1.163 432 I CB 0.771 38.892 38.000 0.202 0.000 1.316 432 I HN 0.868 nan 8.210 nan 0.000 0.454 433 H N 7.208 126.331 119.070 0.088 0.000 2.476 433 H HA 0.420 4.978 4.556 0.002 0.000 0.328 433 H C -1.260 174.101 175.328 0.055 0.000 1.073 433 H CA -0.283 55.809 56.048 0.073 0.000 1.229 433 H CB 1.886 31.686 29.762 0.063 0.000 1.432 433 H HN 0.718 nan 8.280 nan 0.000 0.477 434 N N 4.626 123.213 118.700 -0.189 0.000 2.430 434 N HA 0.298 5.039 4.740 0.002 0.000 0.290 434 N C -1.884 173.538 175.510 -0.147 0.000 1.063 434 N CA -0.510 52.494 53.050 -0.076 0.000 0.883 434 N CB 1.715 40.184 38.487 -0.030 0.000 1.465 434 N HN 0.155 nan 8.380 nan 0.000 0.493 435 V N 3.342 123.234 119.914 -0.037 0.000 2.487 435 V HA 0.687 4.808 4.120 0.002 0.000 0.298 435 V C -0.102 175.993 176.094 0.002 0.000 1.028 435 V CA -0.486 61.797 62.300 -0.028 0.000 0.860 435 V CB 0.627 32.479 31.823 0.049 0.000 0.991 435 V HN 0.955 nan 8.190 nan 0.000 0.427 436 C N 3.083 122.376 119.300 -0.011 0.000 3.045 436 C HA 0.452 4.914 4.460 0.002 0.000 0.338 436 C C -1.006 173.986 174.990 0.002 0.000 1.267 436 C CA -0.905 58.118 59.018 0.009 0.000 1.177 436 C CB 1.604 29.357 27.740 0.023 0.000 1.380 436 C HN 0.911 nan 8.230 nan 0.000 0.469 437 E N 1.456 121.664 120.200 0.014 0.000 2.003 437 E HA 0.159 4.510 4.350 0.002 0.000 0.279 437 E C 0.238 176.848 176.600 0.017 0.000 1.132 437 E CA 0.136 56.543 56.400 0.011 0.000 0.888 437 E CB 0.594 30.302 29.700 0.014 0.000 1.056 437 E HN 0.724 nan 8.360 nan 0.000 0.399 438 D N 2.970 123.378 120.400 0.012 0.000 2.311 438 D HA -0.176 4.465 4.640 0.002 0.000 0.212 438 D C 1.020 177.338 176.300 0.030 0.000 0.972 438 D CA 0.654 54.668 54.000 0.023 0.000 0.887 438 D CB -0.180 40.632 40.800 0.020 0.000 0.915 438 D HN 0.244 nan 8.370 nan 0.000 0.497 439 S N -0.083 115.629 115.700 0.021 0.000 2.428 439 S HA -0.020 4.451 4.470 0.002 0.000 0.230 439 S C 1.653 176.269 174.600 0.027 0.000 1.014 439 S CA 0.045 58.256 58.200 0.018 0.000 0.957 439 S CB -0.095 63.106 63.200 0.003 0.000 0.784 439 S HN 0.126 nan 8.310 nan 0.000 0.499 440 L N 0.969 122.210 121.223 0.031 0.000 2.376 440 L HA 0.192 4.533 4.340 0.002 0.000 0.219 440 L C 1.671 178.581 176.870 0.067 0.000 1.133 440 L CA 1.175 56.042 54.840 0.044 0.000 0.816 440 L CB -0.586 41.498 42.059 0.042 0.000 0.933 440 L HN 0.316 nan 8.230 nan 0.000 0.449 441 L N -2.318 118.944 121.223 0.066 0.000 2.316 441 L HA 0.103 4.444 4.340 0.002 0.000 0.207 441 L C 2.390 179.314 176.870 0.090 0.000 1.070 441 L CA 0.705 55.595 54.840 0.084 0.000 0.820 441 L CB -0.255 41.850 42.059 0.077 0.000 0.992 441 L HN 0.175 nan 8.230 nan 0.000 0.466 442 A N -0.269 122.594 122.820 0.072 0.000 1.930 442 A HA -0.153 4.168 4.320 0.002 0.000 0.217 442 A C 2.250 179.869 177.584 0.059 0.000 1.175 442 A CA 2.085 54.164 52.037 0.070 0.000 0.627 442 A CB -0.736 18.295 19.000 0.052 0.000 0.815 442 A HN 0.316 nan 8.150 nan 0.000 0.443 443 T N 0.837 115.423 114.554 0.053 0.000 2.684 443 T HA -0.094 4.257 4.350 0.002 0.000 0.267 443 T C -0.240 174.498 174.700 0.063 0.000 1.036 443 T CA 1.810 63.941 62.100 0.052 0.000 1.148 443 T CB -1.053 67.848 68.868 0.054 0.000 0.863 443 T HN 0.508 nan 8.240 nan 0.000 0.436 444 P HA 0.037 nan 4.420 nan 0.000 0.221 444 P C 1.749 179.064 177.300 0.025 0.000 1.150 444 P CA 0.732 63.878 63.100 0.076 0.000 0.800 444 P CB -0.146 31.628 31.700 0.123 0.000 0.787 445 L N -0.790 120.467 121.223 0.057 0.000 2.109 445 L HA -0.044 4.298 4.340 0.002 0.000 0.207 445 L C 2.486 179.283 176.870 -0.120 0.000 1.086 445 L CA 1.194 56.063 54.840 0.048 0.000 0.760 445 L CB -0.508 41.661 42.059 0.184 0.000 0.910 445 L HN -0.222 nan 8.230 nan 0.000 0.437 446 I N -0.207 120.331 120.570 -0.053 0.000 2.315 446 I HA -0.300 3.871 4.170 0.002 0.000 0.248 446 I C 2.325 178.379 176.117 -0.104 0.000 1.117 446 I CA 1.263 62.517 61.300 -0.078 0.000 1.404 446 I CB -0.155 37.827 38.000 -0.030 0.000 1.071 446 I HN 0.247 nan 8.210 nan 0.000 0.419 447 I N 0.637 121.177 120.570 -0.051 0.000 2.179 447 I HA -0.302 3.869 4.170 0.002 0.000 0.242 447 I C 2.070 178.110 176.117 -0.128 0.000 1.088 447 I CA 1.358 62.665 61.300 0.011 0.000 1.357 447 I CB -0.476 37.493 38.000 -0.051 0.000 1.051 447 I HN 0.231 nan 8.210 nan 0.000 0.409 448 D N 0.883 121.099 120.400 -0.307 0.000 2.117 448 D HA -0.149 4.492 4.640 0.002 0.000 0.197 448 D C 2.353 178.182 176.300 -0.785 0.000 0.987 448 D CA 1.230 54.902 54.000 -0.548 0.000 0.829 448 D CB -0.278 40.089 40.800 -0.723 0.000 0.961 448 D HN 0.298 nan 8.370 nan 0.000 0.460 449 L N 0.265 121.009 121.223 -0.797 0.000 2.046 449 L HA -0.153 4.188 4.340 0.002 0.000 0.208 449 L C 2.543 179.250 176.870 -0.271 0.000 1.077 449 L CA 0.727 55.213 54.840 -0.590 0.000 0.747 449 L CB -0.269 41.592 42.059 -0.329 0.000 0.896 449 L HN 0.047 nan 8.230 nan 0.000 0.432 450 L N -1.446 119.662 121.223 -0.192 0.000 2.109 450 L HA -0.157 4.184 4.340 0.002 0.000 0.207 450 L C 2.451 179.314 176.870 -0.012 0.000 1.086 450 L CA 0.629 55.393 54.840 -0.127 0.000 0.760 450 L CB -0.486 41.417 42.059 -0.261 0.000 0.910 450 L HN 0.051 nan 8.230 nan 0.000 0.437 451 V N -0.682 119.254 119.914 0.037 0.000 2.358 451 V HA -0.255 3.866 4.120 0.002 0.000 0.246 451 V C 2.545 178.696 176.094 0.095 0.000 1.047 451 V CA 1.408 63.768 62.300 0.099 0.000 1.035 451 V CB -0.365 31.476 31.823 0.029 0.000 0.658 451 V HN 0.352 nan 8.190 nan 0.000 0.452 452 M N -0.384 119.217 119.600 0.003 0.000 2.200 452 M HA -0.090 4.391 4.480 0.002 0.000 0.265 452 M C 2.269 178.700 176.300 0.219 0.000 1.066 452 M CA 1.665 57.041 55.300 0.127 0.000 1.127 452 M CB -1.615 31.024 32.600 0.066 0.000 1.379 452 M HN 0.372 nan 8.290 nan 0.000 0.420 453 T N 0.267 114.896 114.554 0.125 0.000 2.708 453 T HA -0.151 4.200 4.350 0.002 0.000 0.266 453 T C 1.832 176.663 174.700 0.219 0.000 1.037 453 T CA 1.366 63.571 62.100 0.175 0.000 1.146 453 T CB -0.139 68.797 68.868 0.114 0.000 0.865 453 T HN 0.335 nan 8.240 nan 0.000 0.435 454 E N 0.593 120.891 120.200 0.163 0.000 2.058 454 E HA -0.136 4.215 4.350 0.002 0.000 0.194 454 E C 1.990 178.685 176.600 0.158 0.000 0.997 454 E CA 1.109 57.593 56.400 0.141 0.000 0.801 454 E CB -0.398 29.379 29.700 0.128 0.000 0.746 454 E HN 0.489 nan 8.360 nan 0.000 0.450 455 F N 1.259 121.256 119.950 0.079 0.000 2.065 455 F HA -0.276 4.252 4.527 0.002 0.000 0.298 455 F C 2.633 178.476 175.800 0.073 0.000 1.112 455 F CA 1.956 59.994 58.000 0.062 0.000 1.212 455 F CB -0.674 38.364 39.000 0.063 0.000 0.975 455 F HN 0.109 nan 8.300 nan 0.000 0.476 456 C N 0.304 119.733 119.300 0.215 0.000 2.410 456 C HA -0.176 4.285 4.460 0.002 0.000 0.281 456 C C 2.777 177.748 174.990 -0.032 0.000 1.318 456 C CA 1.647 60.714 59.018 0.082 0.000 1.776 456 C CB -1.961 25.938 27.740 0.264 0.000 1.942 456 C HN 0.727 nan 8.230 nan 0.000 0.508 457 T N -1.623 112.966 114.554 0.058 0.000 3.072 457 T HA -0.049 4.302 4.350 0.002 0.000 0.266 457 T C 1.483 176.061 174.700 -0.204 0.000 1.127 457 T CA 0.818 62.841 62.100 -0.128 0.000 1.107 457 T CB -0.344 68.458 68.868 -0.110 0.000 0.910 457 T HN 0.596 nan 8.240 nan 0.000 0.513 458 R N 0.398 120.755 120.500 -0.238 0.000 2.427 458 R HA 0.393 4.735 4.340 0.002 0.000 0.262 458 R C -0.671 175.468 176.300 -0.269 0.000 0.943 458 R CA -0.145 55.804 56.100 -0.252 0.000 1.081 458 R CB 0.748 30.888 30.300 -0.267 0.000 1.166 458 R HN 0.278 nan 8.270 nan 0.000 0.534 459 V N 1.201 120.962 119.914 -0.255 0.000 2.495 459 V HA 0.351 4.472 4.120 0.002 0.000 0.298 459 V C -0.179 175.978 176.094 0.105 0.000 1.031 459 V CA -0.657 61.605 62.300 -0.063 0.000 0.871 459 V CB 1.802 33.660 31.823 0.059 0.000 0.988 459 V HN 0.236 nan 8.190 nan 0.000 0.432 460 S N 4.190 120.066 115.700 0.293 0.000 2.595 460 S HA 0.916 5.387 4.470 0.002 0.000 0.281 460 S C -1.101 173.875 174.600 0.626 0.000 1.117 460 S CA -0.773 57.669 58.200 0.402 0.000 0.873 460 S CB 2.220 65.533 63.200 0.189 0.000 1.108 460 S HN 0.910 nan 8.310 nan 0.000 0.477 461 Y N -0.828 119.743 120.300 0.451 0.000 2.669 461 Y HA 0.834 5.385 4.550 0.002 0.000 0.335 461 Y C -0.993 174.914 175.900 0.011 0.000 1.116 461 Y CA -1.194 57.017 58.100 0.185 0.000 1.081 461 Y CB 1.429 39.746 38.460 -0.239 0.000 1.297 461 Y HN 0.857 nan 8.280 nan 0.000 0.484 462 K N 1.966 122.328 120.400 -0.064 0.000 2.565 462 K HA 0.275 4.596 4.320 0.002 0.000 0.249 462 K C -1.738 174.885 176.600 0.038 0.000 0.958 462 K CA -0.821 55.308 56.287 -0.264 0.000 0.806 462 K CB 1.746 33.834 32.500 -0.687 0.000 1.194 462 K HN 0.821 nan 8.250 nan 0.000 0.434 463 K N 4.309 124.750 120.400 0.069 0.000 2.273 463 K HA 0.150 4.471 4.320 0.002 0.000 0.287 463 K C -0.520 175.964 176.600 -0.192 0.000 1.089 463 K CA -0.482 55.730 56.287 -0.125 0.000 0.909 463 K CB 0.746 33.230 32.500 -0.026 0.000 1.123 463 K HN 0.312 nan 8.250 nan 0.000 0.473 464 V N 4.238 124.016 119.914 -0.226 0.000 2.585 464 V HA -0.056 4.065 4.120 0.002 0.000 0.296 464 V C 0.383 176.396 176.094 -0.134 0.000 1.035 464 V CA 0.119 62.328 62.300 -0.150 0.000 1.084 464 V CB 0.879 32.638 31.823 -0.106 0.000 0.953 464 V HN 0.779 nan 8.190 nan 0.000 0.483 465 D N 6.479 126.821 120.400 -0.096 0.000 2.280 465 D HA 0.327 4.968 4.640 0.002 0.000 0.236 465 D C -1.709 174.558 176.300 -0.057 0.000 1.082 465 D CA -2.001 51.955 54.000 -0.073 0.000 0.834 465 D CB 2.394 43.158 40.800 -0.060 0.000 1.100 465 D HN 0.200 nan 8.370 nan 0.000 0.486 466 P HA -0.099 nan 4.420 nan 0.000 0.215 466 P C 1.238 178.520 177.300 -0.028 0.000 1.157 466 P CA 0.289 63.367 63.100 -0.036 0.000 0.863 466 P CB 0.430 32.110 31.700 -0.033 0.000 0.787 467 V N -0.730 119.168 119.914 -0.028 0.000 3.563 467 V HA 0.080 4.202 4.120 0.002 0.000 0.299 467 V C 0.806 176.886 176.094 -0.023 0.000 1.290 467 V CA 0.525 62.812 62.300 -0.022 0.000 1.201 467 V CB -1.232 30.579 31.823 -0.019 0.000 1.045 467 V HN 0.022 nan 8.190 nan 0.000 0.425 468 K N 1.629 122.012 120.400 -0.028 0.000 3.157 468 K HA 0.228 4.549 4.320 0.002 0.000 0.173 468 K C -0.013 176.567 176.600 -0.032 0.000 1.127 468 K CA -0.454 55.816 56.287 -0.029 0.000 0.849 468 K CB 0.495 32.975 32.500 -0.033 0.000 1.038 468 K HN 0.444 nan 8.250 nan 0.000 0.603 469 E N 1.297 121.482 120.200 -0.025 0.000 2.467 469 E HA 0.034 4.385 4.350 0.002 0.000 0.264 469 E C -0.334 176.250 176.600 -0.026 0.000 1.020 469 E CA 0.199 56.585 56.400 -0.023 0.000 0.945 469 E CB 0.127 29.819 29.700 -0.014 0.000 0.942 469 E HN 0.354 nan 8.360 nan 0.000 0.449 470 D N 0.691 121.074 120.400 -0.028 0.000 9.888 470 D HA 0.037 4.678 4.640 0.002 0.000 0.356 470 D C -0.218 176.056 176.300 -0.044 0.000 2.948 470 D CA 2.291 56.274 54.000 -0.029 0.000 2.242 470 D CB -0.976 39.816 40.800 -0.014 0.000 1.138 470 D HN 1.499 nan 8.370 nan 0.000 1.101 471 A N -1.085 121.707 122.820 -0.047 0.000 2.436 471 A HA 0.464 4.785 4.320 0.002 0.000 0.686 471 A C 0.740 178.265 177.584 -0.098 0.000 0.139 471 A CA 0.838 52.841 52.037 -0.056 0.000 0.025 471 A CB -1.337 17.637 19.000 -0.042 0.000 3.974 471 A HN 2.464 nan 8.150 nan 0.000 0.548 472 G N 1.662 110.399 108.800 -0.105 0.000 2.599 472 G HA2 0.416 4.377 3.960 0.002 0.000 0.440 472 G HA3 0.416 4.377 3.960 0.002 0.000 0.440 472 G C -0.339 174.429 174.900 -0.220 0.000 1.018 472 G CA 0.473 45.482 45.100 -0.153 0.000 1.311 472 G HN 2.164 nan 8.290 nan 0.000 0.604 473 K N 1.571 121.892 120.400 -0.131 0.000 2.489 473 K HA 0.244 4.565 4.320 0.002 0.000 0.278 473 K C 0.047 176.562 176.600 -0.141 0.000 1.000 473 K CA -0.166 56.076 56.287 -0.076 0.000 1.012 473 K CB 0.745 33.240 32.500 -0.007 0.000 0.903 473 K HN 0.146 nan 8.250 nan 0.000 0.485 474 F N 1.984 121.881 119.950 -0.088 0.000 2.623 474 F HA -0.052 4.476 4.527 0.002 0.000 0.383 474 F C 1.156 176.842 175.800 -0.190 0.000 1.077 474 F CA 0.752 58.672 58.000 -0.135 0.000 1.268 474 F CB 0.284 39.241 39.000 -0.072 0.000 1.053 474 F HN 0.446 nan 8.300 nan 0.000 0.571 475 E N 2.476 122.529 120.200 -0.246 0.000 2.212 475 E HA 0.285 4.637 4.350 0.002 0.000 0.270 475 E C -0.634 175.879 176.600 -0.146 0.000 0.956 475 E CA -0.868 55.358 56.400 -0.289 0.000 0.825 475 E CB 1.266 30.665 29.700 -0.503 0.000 1.167 475 E HN 0.582 nan 8.360 nan 0.000 0.400 476 N N 0.725 119.469 118.700 0.074 0.000 2.493 476 N HA 0.258 4.999 4.740 0.002 0.000 0.275 476 N C 0.083 175.982 175.510 0.648 0.000 1.186 476 N CA -0.495 52.718 53.050 0.272 0.000 0.978 476 N CB 0.791 39.325 38.487 0.078 0.000 1.184 476 N HN 0.264 nan 8.380 nan 0.000 0.487 477 F N 0.645 120.952 119.950 0.595 0.000 2.640 477 F HA -0.139 4.390 4.527 0.002 0.000 0.329 477 F C 0.891 176.971 175.800 0.466 0.000 1.224 477 F CA -0.427 57.906 58.000 0.555 0.000 1.373 477 F CB 0.268 39.517 39.000 0.416 0.000 1.129 477 F HN 0.448 nan 8.300 nan 0.000 0.610 478 Y N 4.649 125.170 120.300 0.368 0.000 2.526 478 Y HA 0.043 4.594 4.550 0.002 0.000 0.330 478 Y C -1.289 174.749 175.900 0.230 0.000 1.156 478 Y CA -1.771 56.452 58.100 0.206 0.000 1.419 478 Y CB 0.670 39.140 38.460 0.017 0.000 1.250 478 Y HN 0.188 nan 8.280 nan 0.000 0.540 479 P HA -0.263 nan 4.420 nan 0.000 0.219 479 P C -0.063 177.102 177.300 -0.225 0.000 1.151 479 P CA 1.338 64.353 63.100 -0.142 0.000 0.850 479 P CB -0.108 31.412 31.700 -0.299 0.000 0.784 480 V N 1.815 121.492 119.914 -0.394 0.000 2.368 480 V HA 0.099 4.220 4.120 0.002 0.000 0.266 480 V C 0.881 176.904 176.094 -0.118 0.000 1.045 480 V CA -0.318 61.872 62.300 -0.183 0.000 0.899 480 V CB 0.570 32.396 31.823 0.005 0.000 1.006 480 V HN -0.066 nan 8.190 nan 0.000 0.470 481 L N 5.663 126.768 121.223 -0.197 0.000 2.356 481 L HA 0.194 4.536 4.340 0.002 0.000 0.282 481 L C 1.644 178.485 176.870 -0.048 0.000 1.132 481 L CA -0.158 54.592 54.840 -0.150 0.000 0.923 481 L CB 0.545 42.486 42.059 -0.196 0.000 1.278 481 L HN 0.833 nan 8.230 nan 0.000 0.436 482 T N -2.389 112.090 114.554 -0.126 0.000 3.160 482 T HA -0.044 4.308 4.350 0.002 0.000 0.257 482 T C 1.333 175.996 174.700 -0.061 0.000 1.147 482 T CA 0.355 62.385 62.100 -0.117 0.000 1.064 482 T CB -0.210 68.529 68.868 -0.215 0.000 0.949 482 T HN 0.265 nan 8.240 nan 0.000 0.526 483 F N 1.426 121.388 119.950 0.019 0.000 2.502 483 F HA 0.363 4.891 4.527 0.002 0.000 0.298 483 F C 1.738 177.676 175.800 0.229 0.000 1.111 483 F CA -0.162 57.888 58.000 0.083 0.000 1.445 483 F CB -0.297 38.782 39.000 0.131 0.000 1.081 483 F HN 0.214 nan 8.300 nan 0.000 0.558 484 L N -1.713 119.792 121.223 0.470 0.000 2.592 484 L HA 0.036 4.377 4.340 0.002 0.000 0.227 484 L C 2.039 179.187 176.870 0.463 0.000 1.127 484 L CA 0.058 55.301 54.840 0.671 0.000 0.884 484 L CB -0.703 41.654 42.059 0.497 0.000 1.065 484 L HN -0.084 nan 8.230 nan 0.000 0.457 485 S N -0.069 115.766 115.700 0.226 0.000 2.420 485 S HA -0.254 4.218 4.470 0.002 0.000 0.237 485 S C 1.828 176.452 174.600 0.040 0.000 1.023 485 S CA 1.341 59.611 58.200 0.116 0.000 0.991 485 S CB -0.362 62.866 63.200 0.046 0.000 0.792 485 S HN 0.515 nan 8.310 nan 0.000 0.488 486 Y N 1.100 121.263 120.300 -0.229 0.000 2.151 486 Y HA -0.193 4.358 4.550 0.002 0.000 0.284 486 Y C 1.673 177.326 175.900 -0.411 0.000 1.166 486 Y CA 1.616 59.409 58.100 -0.511 0.000 1.163 486 Y CB -0.238 37.553 38.460 -1.115 0.000 0.974 486 Y HN 0.380 nan 8.280 nan 0.000 0.511 487 W N 0.066 121.529 121.300 0.272 0.000 3.290 487 W HA 0.301 4.962 4.660 0.002 0.000 0.287 487 W C -0.761 175.815 176.519 0.095 0.000 1.288 487 W CA -0.033 57.422 57.345 0.184 0.000 1.725 487 W CB -0.231 29.350 29.460 0.202 0.000 1.103 487 W HN -0.044 nan 8.180 nan 0.000 0.670 488 L N 0.862 122.231 121.223 0.244 0.000 2.343 488 L HA 0.285 4.626 4.340 0.002 0.000 0.278 488 L C 1.551 178.480 176.870 0.098 0.000 0.996 488 L CA -0.386 54.561 54.840 0.179 0.000 0.831 488 L CB 2.234 44.410 42.059 0.196 0.000 1.232 488 L HN -0.260 nan 8.230 nan 0.000 0.413 489 K N 2.895 123.347 120.400 0.087 0.000 2.113 489 K HA -0.084 4.237 4.320 0.002 0.000 0.208 489 K C 0.658 177.294 176.600 0.060 0.000 1.047 489 K CA 1.594 57.914 56.287 0.056 0.000 0.928 489 K CB 0.190 32.729 32.500 0.064 0.000 0.716 489 K HN 0.700 nan 8.250 nan 0.000 0.446 490 A N 2.020 124.892 122.820 0.087 0.000 2.802 490 A HA 0.372 4.693 4.320 0.002 0.000 0.344 490 A C -2.650 174.995 177.584 0.101 0.000 1.215 490 A CA -1.620 50.471 52.037 0.090 0.000 0.821 490 A CB 0.694 19.762 19.000 0.112 0.000 1.099 490 A HN 0.059 nan 8.150 nan 0.000 0.479 491 P HA -0.006 nan 4.420 nan 0.000 0.263 491 P C -0.147 177.202 177.300 0.081 0.000 1.175 491 P CA 0.269 63.415 63.100 0.078 0.000 0.761 491 P CB 0.499 32.230 31.700 0.053 0.000 0.794 492 L N 4.208 125.475 121.223 0.074 0.000 2.290 492 L HA 0.425 4.766 4.340 0.002 0.000 0.284 492 L C 0.242 177.137 176.870 0.041 0.000 1.078 492 L CA 0.109 54.990 54.840 0.067 0.000 0.815 492 L CB 0.460 42.535 42.059 0.026 0.000 1.162 492 L HN 0.492 nan 8.230 nan 0.000 0.435 493 T N 1.657 116.249 114.554 0.063 0.000 2.864 493 T HA 0.521 4.872 4.350 0.002 0.000 0.289 493 T C 0.027 174.766 174.700 0.065 0.000 1.082 493 T CA -1.063 61.064 62.100 0.044 0.000 1.009 493 T CB 1.304 70.216 68.868 0.074 0.000 1.234 493 T HN 0.548 nan 8.240 nan 0.000 0.526 494 R N 0.767 121.259 120.500 -0.013 0.000 2.774 494 R HA 0.232 4.574 4.340 0.002 0.000 0.269 494 R C -1.483 174.923 176.300 0.176 0.000 1.068 494 R CA -1.347 54.755 56.100 0.003 0.000 1.180 494 R CB -0.246 29.893 30.300 -0.269 0.000 1.077 494 R HN 0.481 nan 8.270 nan 0.000 0.513 495 P HA -0.197 nan 4.420 nan 0.000 0.217 495 P C 0.834 178.237 177.300 0.172 0.000 1.158 495 P CA 1.659 64.852 63.100 0.155 0.000 0.887 495 P CB 0.125 31.898 31.700 0.122 0.000 0.792 496 G N -3.667 105.265 108.800 0.219 0.000 3.159 496 G HA2 0.162 4.123 3.960 0.002 0.000 0.232 496 G HA3 0.162 4.123 3.960 0.002 0.000 0.232 496 G C -0.054 174.809 174.900 -0.062 0.000 1.116 496 G CA -0.131 44.996 45.100 0.046 0.000 0.767 496 G HN 0.086 nan 8.290 nan 0.000 0.547 497 F N 0.535 120.499 119.950 0.024 0.000 2.399 497 F HA 0.466 4.994 4.527 0.002 0.000 0.328 497 F C 0.653 176.558 175.800 0.174 0.000 1.084 497 F CA -1.199 56.806 58.000 0.010 0.000 1.053 497 F CB 0.843 39.819 39.000 -0.041 0.000 1.209 497 F HN 0.022 nan 8.300 nan 0.000 0.502 498 H N 2.058 121.215 119.070 0.144 0.000 2.489 498 H HA 0.238 4.796 4.556 0.002 0.000 0.322 498 H C -2.006 173.370 175.328 0.080 0.000 1.091 498 H CA -2.031 54.066 56.048 0.082 0.000 1.291 498 H CB 0.956 30.741 29.762 0.037 0.000 1.436 498 H HN 0.296 nan 8.280 nan 0.000 0.480 499 P HA -0.007 nan 4.420 nan 0.000 0.273 499 P C -0.017 177.324 177.300 0.070 0.000 1.319 499 P CA -0.114 63.044 63.100 0.095 0.000 0.885 499 P CB 0.279 32.024 31.700 0.075 0.000 1.015 500 V N 4.394 124.343 119.914 0.058 0.000 2.763 500 V HA -0.027 4.094 4.120 0.002 0.000 0.306 500 V C 1.498 177.599 176.094 0.012 0.000 1.059 500 V CA 0.605 62.926 62.300 0.035 0.000 1.138 500 V CB 0.018 31.855 31.823 0.023 0.000 0.940 500 V HN 0.582 nan 8.190 nan 0.000 0.489 501 N N 2.287 120.987 118.700 -0.000 0.000 2.143 501 N HA 0.098 4.840 4.740 0.002 0.000 0.222 501 N C 0.923 176.405 175.510 -0.046 0.000 1.264 501 N CA 0.315 53.350 53.050 -0.024 0.000 0.897 501 N CB 1.116 39.594 38.487 -0.015 0.000 1.092 501 N HN 0.780 nan 8.380 nan 0.000 0.516 502 G N 1.962 110.745 108.800 -0.029 0.000 2.363 502 G HA2 0.068 4.029 3.960 0.002 0.000 0.285 502 G HA3 0.068 4.029 3.960 0.002 0.000 0.285 502 G C 1.258 176.125 174.900 -0.057 0.000 1.084 502 G CA -0.251 44.831 45.100 -0.031 0.000 1.216 502 G HN 0.095 nan 8.290 nan 0.000 0.429 503 L N 3.321 124.481 121.223 -0.105 0.000 2.013 503 L HA -0.187 4.154 4.340 0.002 0.000 0.212 503 L C 2.466 179.301 176.870 -0.058 0.000 1.073 503 L CA 1.897 56.620 54.840 -0.194 0.000 0.753 503 L CB -0.310 41.595 42.059 -0.257 0.000 0.890 503 L HN 0.532 nan 8.230 nan 0.000 0.432 504 N N -0.179 118.517 118.700 -0.007 0.000 2.036 504 N HA -0.204 4.538 4.740 0.002 0.000 0.195 504 N C 1.693 177.239 175.510 0.060 0.000 1.037 504 N CA 1.574 54.651 53.050 0.044 0.000 0.855 504 N CB -0.342 38.167 38.487 0.037 0.000 1.033 504 N HN 0.365 nan 8.380 nan 0.000 0.423 505 K N 1.591 122.015 120.400 0.039 0.000 2.057 505 K HA -0.094 4.228 4.320 0.002 0.000 0.207 505 K C 2.043 178.684 176.600 0.069 0.000 1.049 505 K CA 1.008 57.324 56.287 0.047 0.000 0.931 505 K CB -0.581 31.937 32.500 0.030 0.000 0.714 505 K HN 0.471 nan 8.250 nan 0.000 0.440 506 Q N 0.245 120.085 119.800 0.067 0.000 2.170 506 Q HA -0.101 4.240 4.340 0.002 0.000 0.203 506 Q C 2.269 178.374 176.000 0.175 0.000 0.976 506 Q CA 1.210 57.076 55.803 0.106 0.000 0.858 506 Q CB -0.140 28.625 28.738 0.044 0.000 0.907 506 Q HN 0.270 nan 8.270 nan 0.000 0.433 507 R N 0.033 120.664 120.500 0.218 0.000 2.119 507 R HA -0.049 4.292 4.340 0.002 0.000 0.222 507 R C 1.937 178.290 176.300 0.088 0.000 1.088 507 R CA 1.296 57.460 56.100 0.106 0.000 0.984 507 R CB 0.108 30.481 30.300 0.123 0.000 0.884 507 R HN 0.123 nan 8.270 nan 0.000 0.447 508 T N 0.693 115.303 114.554 0.093 0.000 2.746 508 T HA -0.105 4.247 4.350 0.002 0.000 0.267 508 T C 1.804 176.555 174.700 0.084 0.000 1.039 508 T CA 1.354 63.498 62.100 0.074 0.000 1.142 508 T CB -0.271 68.636 68.868 0.064 0.000 0.866 508 T HN 0.423 nan 8.240 nan 0.000 0.444 509 A N 1.217 124.108 122.820 0.118 0.000 1.908 509 A HA -0.050 4.271 4.320 0.002 0.000 0.218 509 A C 2.303 180.004 177.584 0.195 0.000 1.181 509 A CA 1.365 53.512 52.037 0.183 0.000 0.627 509 A CB -0.893 18.240 19.000 0.222 0.000 0.818 509 A HN 0.481 nan 8.150 nan 0.000 0.445 510 L N -1.055 120.254 121.223 0.144 0.000 2.056 510 L HA -0.182 4.160 4.340 0.002 0.000 0.207 510 L C 2.701 179.553 176.870 -0.029 0.000 1.078 510 L CA 1.782 56.656 54.840 0.056 0.000 0.749 510 L CB -0.455 41.681 42.059 0.129 0.000 0.901 510 L HN 0.604 nan 8.230 nan 0.000 0.433 511 E N 0.585 120.776 120.200 -0.015 0.000 2.072 511 E HA -0.228 4.123 4.350 0.002 0.000 0.191 511 E C 1.797 178.325 176.600 -0.120 0.000 0.985 511 E CA 1.477 57.810 56.400 -0.111 0.000 0.801 511 E CB 0.001 29.680 29.700 -0.035 0.000 0.750 511 E HN 0.548 nan 8.360 nan 0.000 0.452 512 N N -0.590 118.087 118.700 -0.038 0.000 2.331 512 N HA -0.093 4.648 4.740 0.002 0.000 0.180 512 N C 1.628 177.102 175.510 -0.060 0.000 1.019 512 N CA 0.523 53.552 53.050 -0.035 0.000 0.881 512 N CB -0.106 38.396 38.487 0.025 0.000 0.972 512 N HN 0.188 nan 8.380 nan 0.000 0.435 513 F N 1.553 121.346 119.950 -0.263 0.000 2.084 513 F HA -0.121 4.407 4.527 0.002 0.000 0.296 513 F C 1.888 177.471 175.800 -0.362 0.000 1.111 513 F CA 0.842 58.613 58.000 -0.382 0.000 1.224 513 F CB 0.022 38.681 39.000 -0.569 0.000 0.991 513 F HN -0.050 nan 8.300 nan 0.000 0.471 514 L N 0.301 121.254 121.223 -0.451 0.000 2.079 514 L HA -0.230 4.111 4.340 0.002 0.000 0.210 514 L C 2.597 179.245 176.870 -0.371 0.000 1.081 514 L CA 1.259 55.773 54.840 -0.543 0.000 0.752 514 L CB -0.657 41.041 42.059 -0.601 0.000 0.896 514 L HN 0.127 nan 8.230 nan 0.000 0.433 515 R N 0.195 120.531 120.500 -0.274 0.000 2.070 515 R HA -0.171 4.170 4.340 0.002 0.000 0.233 515 R C 2.293 178.496 176.300 -0.161 0.000 1.137 515 R CA 1.675 57.664 56.100 -0.185 0.000 0.945 515 R CB -0.690 29.533 30.300 -0.128 0.000 0.845 515 R HN 0.305 nan 8.270 nan 0.000 0.430 516 L N -0.345 120.755 121.223 -0.206 0.000 2.191 516 L HA -0.061 4.281 4.340 0.002 0.000 0.212 516 L C 1.859 178.608 176.870 -0.202 0.000 1.103 516 L CA 1.632 56.342 54.840 -0.218 0.000 0.769 516 L CB -0.663 41.046 42.059 -0.583 0.000 0.908 516 L HN 0.052 nan 8.230 nan 0.000 0.438 517 L N 0.333 121.378 121.223 -0.296 0.000 2.275 517 L HA -0.037 4.304 4.340 0.002 0.000 0.215 517 L C 2.101 178.907 176.870 -0.106 0.000 1.119 517 L CA 1.142 55.844 54.840 -0.230 0.000 0.790 517 L CB -0.363 41.499 42.059 -0.329 0.000 0.919 517 L HN 0.552 nan 8.230 nan 0.000 0.443 518 I N -4.427 116.084 120.570 -0.099 0.000 3.974 518 I HA 0.446 4.617 4.170 0.002 0.000 0.334 518 I C 1.067 177.174 176.117 -0.017 0.000 1.437 518 I CA 0.322 61.595 61.300 -0.045 0.000 1.113 518 I CB 0.258 38.231 38.000 -0.044 0.000 1.063 518 I HN 0.113 nan 8.210 nan 0.000 0.400 519 G N 1.678 110.479 108.800 0.001 0.000 2.132 519 G HA2 -0.178 3.783 3.960 0.002 0.000 0.234 519 G HA3 -0.178 3.783 3.960 0.002 0.000 0.234 519 G C -0.404 174.520 174.900 0.040 0.000 0.989 519 G CA -0.213 44.911 45.100 0.041 0.000 0.676 519 G HN 0.245 nan 8.290 nan 0.000 0.522 520 L N 1.924 123.155 121.223 0.014 0.000 2.322 520 L HA 0.661 5.002 4.340 0.002 0.000 0.279 520 L C -1.132 175.763 176.870 0.042 0.000 1.036 520 L CA -2.396 52.449 54.840 0.009 0.000 0.807 520 L CB 1.223 43.261 42.059 -0.035 0.000 1.226 520 L HN 0.002 nan 8.230 nan 0.000 0.433 521 P HA 0.234 nan 4.420 nan 0.000 0.277 521 P C -0.661 176.669 177.300 0.051 0.000 1.271 521 P CA -0.508 62.645 63.100 0.087 0.000 0.795 521 P CB 0.669 32.403 31.700 0.056 0.000 1.101 522 S N -0.355 115.388 115.700 0.072 0.000 2.608 522 S HA 0.126 4.597 4.470 0.002 0.000 0.261 522 S C 0.409 175.009 174.600 0.001 0.000 1.314 522 S CA -0.705 57.519 58.200 0.039 0.000 0.992 522 S CB -0.083 63.158 63.200 0.069 0.000 0.935 522 S HN 0.357 nan 8.310 nan 0.000 0.564 523 Q N 2.038 121.831 119.800 -0.012 0.000 2.293 523 Q HA 0.155 4.497 4.340 0.002 0.000 0.263 523 Q C 0.478 176.456 176.000 -0.036 0.000 1.002 523 Q CA -0.044 55.740 55.803 -0.032 0.000 0.910 523 Q CB 0.747 29.468 28.738 -0.028 0.000 1.185 523 Q HN 0.937 nan 8.270 nan 0.000 0.401 524 N N 1.282 119.942 118.700 -0.066 0.000 2.432 524 N HA -0.081 4.660 4.740 0.002 0.000 0.174 524 N C -0.204 175.246 175.510 -0.100 0.000 1.037 524 N CA 0.190 53.186 53.050 -0.090 0.000 0.892 524 N CB 0.413 38.814 38.487 -0.142 0.000 1.049 524 N HN 0.373 nan 8.380 nan 0.000 0.442 525 E N -0.798 119.342 120.200 -0.100 0.000 3.628 525 E HA -0.188 4.163 4.350 0.002 0.000 0.309 525 E C 0.772 177.301 176.600 -0.118 0.000 0.839 525 E CA 0.598 56.950 56.400 -0.080 0.000 1.123 525 E CB -1.916 27.761 29.700 -0.039 0.000 1.568 525 E HN 0.479 nan 8.360 nan 0.000 0.440 526 L N 0.030 121.112 121.223 -0.235 0.000 2.141 526 L HA -0.010 4.331 4.340 0.002 0.000 0.209 526 L C 1.287 177.992 176.870 -0.275 0.000 1.094 526 L CA 1.276 55.869 54.840 -0.411 0.000 0.763 526 L CB -0.301 41.174 42.059 -0.974 0.000 0.908 526 L HN 0.129 nan 8.230 nan 0.000 0.437 527 R N -1.114 119.273 120.500 -0.188 0.000 3.387 527 R HA -0.231 4.111 4.340 0.002 0.000 0.254 527 R C 0.789 177.160 176.300 0.118 0.000 1.006 527 R CA 0.304 56.385 56.100 -0.032 0.000 0.677 527 R CB -2.369 27.937 30.300 0.009 0.000 1.063 527 R HN 0.343 nan 8.270 nan 0.000 0.453 528 F N 0.691 120.642 119.950 0.002 0.000 2.529 528 F HA -0.163 4.365 4.527 0.002 0.000 0.297 528 F C 2.075 177.876 175.800 0.002 0.000 1.114 528 F CA 0.050 58.051 58.000 0.002 0.000 1.467 528 F CB 0.079 39.080 39.000 0.002 0.000 1.096 528 F HN 0.199 nan 8.300 nan 0.000 0.586 529 E N 0.835 121.140 120.200 0.175 0.000 2.204 529 E HA -0.166 4.185 4.350 0.002 0.000 0.195 529 E C 1.237 177.887 176.600 0.083 0.000 0.990 529 E CA 1.084 57.544 56.400 0.099 0.000 0.821 529 E CB -0.182 29.552 29.700 0.058 0.000 0.750 529 E HN 0.641 nan 8.360 nan 0.000 0.477 530 E N 0.446 120.706 120.200 0.098 0.000 2.205 530 E HA 0.152 4.503 4.350 0.002 0.000 0.219 530 E C 1.947 178.592 176.600 0.074 0.000 0.948 530 E CA -0.491 55.952 56.400 0.073 0.000 0.993 530 E CB -0.126 29.613 29.700 0.065 0.000 1.441 530 E HN -0.063 nan 8.360 nan 0.000 0.511 531 R N 0.389 120.949 120.500 0.100 0.000 2.311 531 R HA -0.219 4.122 4.340 0.002 0.000 0.255 531 R C 0.184 176.487 176.300 0.004 0.000 1.101 531 R CA 1.258 57.405 56.100 0.078 0.000 0.948 531 R CB -0.789 29.610 30.300 0.165 0.000 0.943 531 R HN 0.067 nan 8.270 nan 0.000 0.448 532 L N 0.960 122.170 121.223 -0.021 0.000 2.264 532 L HA 0.428 4.769 4.340 0.002 0.000 0.289 532 L C -0.005 176.842 176.870 -0.038 0.000 1.044 532 L CA 0.346 55.123 54.840 -0.105 0.000 0.807 532 L CB 1.317 43.217 42.059 -0.266 0.000 1.192 532 L HN 0.168 nan 8.230 nan 0.000 0.425 533 L N 0.000 121.200 121.223 -0.038 0.000 2.949 533 L HA 0.000 4.341 4.340 0.002 0.000 0.249 533 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 533 L CB 0.000 42.060 42.059 0.001 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502