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 1vq8_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 Q N 0.297 120.096 119.800 -0.002 0.000 2.416 2 Q HA -0.087 4.253 4.340 0.000 0.000 0.353 2 Q C -2.137 173.862 176.000 -0.003 0.000 1.408 2 Q CA 0.593 56.393 55.803 -0.004 0.000 0.939 2 Q CB -1.675 27.059 28.738 -0.006 0.000 1.112 2 Q HN 0.353 nan 8.270 nan 0.000 0.321 3 P HA 0.164 nan 4.420 nan 0.000 0.269 3 P C 0.069 177.369 177.300 -0.000 0.000 1.215 3 P CA -0.048 63.052 63.100 0.001 0.000 0.780 3 P CB 0.716 32.418 31.700 0.003 0.000 0.898 4 S N 1.431 117.132 115.700 0.001 0.000 2.608 4 S HA 0.469 4.939 4.470 0.000 0.000 0.261 4 S C 0.119 174.721 174.600 0.003 0.000 1.314 4 S CA -0.272 57.928 58.200 0.001 0.000 0.992 4 S CB 0.242 63.443 63.200 0.002 0.000 0.935 4 S HN 0.518 nan 8.310 nan 0.000 0.564 5 R N 1.035 121.537 120.500 0.004 0.000 2.979 5 R HA 0.240 4.580 4.340 0.000 0.000 0.245 5 R C -3.296 173.009 176.300 0.009 0.000 1.104 5 R CA -0.988 55.116 56.100 0.007 0.000 1.056 5 R CB 0.196 30.500 30.300 0.006 0.000 1.265 5 R HN 0.470 nan 8.270 nan 0.000 0.470 6 P HA 0.142 nan 4.420 nan 0.000 0.271 6 P C -0.674 176.638 177.300 0.019 0.000 1.233 6 P CA -0.372 62.739 63.100 0.018 0.000 0.789 6 P CB 0.454 32.169 31.700 0.025 0.000 0.951 7 R N 0.682 121.194 120.500 0.019 0.000 2.726 7 R HA 0.311 4.651 4.340 0.000 0.000 0.272 7 R C -0.326 176.000 176.300 0.044 0.000 1.097 7 R CA -0.578 55.531 56.100 0.014 0.000 1.198 7 R CB 0.141 30.439 30.300 -0.002 0.000 1.114 7 R HN 0.145 nan 8.270 nan 0.000 0.550 8 K N 1.292 121.718 120.400 0.044 0.000 2.250 8 K HA 0.271 4.591 4.320 0.000 0.000 0.285 8 K C 0.184 176.930 176.600 0.243 0.000 1.097 8 K CA 0.589 56.945 56.287 0.114 0.000 0.913 8 K CB 0.544 33.107 32.500 0.105 0.000 1.179 8 K HN 0.926 nan 8.250 nan 0.000 0.462 9 G N 1.273 110.220 108.800 0.246 0.000 2.699 9 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 9 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 9 G C -0.585 174.507 174.900 0.321 0.000 1.301 9 G CA -0.560 44.749 45.100 0.348 0.000 0.816 9 G HN 0.478 nan 8.290 nan 0.000 0.595 10 S N -0.849 115.032 115.700 0.302 0.000 2.586 10 S HA 0.559 5.029 4.470 0.000 0.000 0.274 10 S C 1.034 175.863 174.600 0.382 0.000 1.281 10 S CA -0.629 57.754 58.200 0.306 0.000 1.035 10 S CB 1.058 64.482 63.200 0.373 0.000 0.962 10 S HN 0.996 nan 8.310 nan 0.000 0.512 11 L N 4.718 126.092 121.223 0.251 0.000 2.628 11 L HA 0.384 4.724 4.340 0.000 0.000 0.229 11 L C 1.873 178.825 176.870 0.136 0.000 1.137 11 L CA 0.665 55.624 54.840 0.197 0.000 0.909 11 L CB -0.325 41.789 42.059 0.093 0.000 1.137 11 L HN 0.915 nan 8.230 nan 0.000 0.470 12 G N -2.406 106.473 108.800 0.133 0.000 3.088 12 G HA2 -0.040 3.920 3.960 0.000 0.000 0.217 12 G HA3 -0.040 3.920 3.960 0.000 0.000 0.217 12 G C 0.577 175.311 174.900 -0.277 0.000 1.159 12 G CA 0.003 45.048 45.100 -0.091 0.000 0.760 12 G HN 0.258 nan 8.290 nan 0.000 0.550 13 F N 1.193 121.138 119.950 -0.007 0.000 2.855 13 F HA 0.473 5.000 4.527 0.000 0.000 0.317 13 F C 1.174 176.914 175.800 -0.099 0.000 1.169 13 F CA -0.859 57.100 58.000 -0.068 0.000 1.299 13 F CB 1.043 39.978 39.000 -0.109 0.000 0.962 13 F HN 0.094 nan 8.300 nan 0.000 0.506 14 G N 0.142 108.991 108.800 0.082 0.000 2.735 14 G HA2 0.626 4.586 3.960 0.000 0.000 0.301 14 G HA3 0.626 4.586 3.960 0.000 0.000 0.301 14 G C -2.356 172.559 174.900 0.025 0.000 1.279 14 G CA -1.278 43.855 45.100 0.056 0.000 1.019 14 G HN -0.071 nan 8.290 nan 0.000 0.497 15 P HA 0.307 nan 4.420 nan 0.000 0.271 15 P C -0.580 176.720 177.300 0.000 0.000 1.218 15 P CA -0.485 62.648 63.100 0.056 0.000 0.780 15 P CB 1.121 32.857 31.700 0.061 0.000 0.901 16 R N 1.491 121.991 120.500 -0.000 0.000 4.154 16 R HA 0.083 4.423 4.340 0.000 0.000 0.186 16 R C 0.817 177.144 176.300 0.046 0.000 1.750 16 R CA 0.128 56.124 56.100 -0.174 0.000 1.431 16 R CB -0.699 29.506 30.300 -0.158 0.000 1.383 16 R HN 0.489 nan 8.270 nan 0.000 0.788 17 K N -0.675 119.777 120.400 0.086 0.000 2.245 17 K HA 0.471 4.791 4.320 0.000 0.000 0.234 17 K C -0.464 176.312 176.600 0.293 0.000 1.021 17 K CA -0.995 55.400 56.287 0.180 0.000 0.898 17 K CB 1.358 33.925 32.500 0.112 0.000 1.163 17 K HN -0.021 nan 8.250 nan 0.000 0.459 18 R N 0.871 121.501 120.500 0.216 0.000 2.442 18 R HA 0.051 4.391 4.340 0.000 0.000 0.291 18 R C 0.039 176.468 176.300 0.215 0.000 1.069 18 R CA -0.171 56.083 56.100 0.256 0.000 1.022 18 R CB 1.002 31.424 30.300 0.204 0.000 0.976 18 R HN 0.614 nan 8.270 nan 0.000 0.443 19 S N 1.161 116.961 115.700 0.166 0.000 2.560 19 S HA -0.034 4.436 4.470 0.000 0.000 0.284 19 S C 1.134 175.773 174.600 0.064 0.000 1.327 19 S CA -0.243 57.965 58.200 0.013 0.000 1.055 19 S CB 0.912 63.969 63.200 -0.239 0.000 0.868 19 S HN 0.606 nan 8.310 nan 0.000 0.506 20 T N 3.564 118.138 114.554 0.034 0.000 2.896 20 T HA 0.068 4.418 4.350 0.000 0.000 0.263 20 T C 0.315 175.036 174.700 0.035 0.000 1.050 20 T CA 0.843 62.970 62.100 0.046 0.000 1.140 20 T CB 0.021 68.908 68.868 0.032 0.000 0.877 20 T HN 0.521 nan 8.240 nan 0.000 0.457 21 S N 0.532 116.227 115.700 -0.009 0.000 2.502 21 S HA 0.303 4.773 4.470 0.000 0.000 0.304 21 S C 0.668 175.226 174.600 -0.070 0.000 1.097 21 S CA -0.726 57.465 58.200 -0.015 0.000 1.045 21 S CB 2.529 65.716 63.200 -0.022 0.000 1.019 21 S HN 0.363 nan 8.310 nan 0.000 0.481 22 E N 2.248 122.430 120.200 -0.031 0.000 2.208 22 E HA -0.052 4.298 4.350 0.000 0.000 0.193 22 E C -0.042 176.493 176.600 -0.108 0.000 0.988 22 E CA 0.687 57.036 56.400 -0.084 0.000 0.828 22 E CB 0.247 29.980 29.700 0.055 0.000 0.763 22 E HN 0.514 nan 8.360 nan 0.000 0.478 23 T N 3.485 117.998 114.554 -0.070 0.000 2.779 23 T HA 0.180 4.530 4.350 0.000 0.000 0.296 23 T C -2.477 172.139 174.700 -0.139 0.000 0.938 23 T CA -1.378 60.667 62.100 -0.091 0.000 1.119 23 T CB 1.281 70.126 68.868 -0.040 0.000 0.891 23 T HN 0.065 nan 8.240 nan 0.000 0.526 24 P HA 0.180 nan 4.420 nan 0.000 0.269 24 P C -0.439 176.684 177.300 -0.296 0.000 1.209 24 P CA -0.334 62.589 63.100 -0.295 0.000 0.776 24 P CB 0.519 31.970 31.700 -0.415 0.000 0.876 25 R N 2.797 123.123 120.500 -0.290 0.000 2.468 25 R HA 0.355 4.695 4.340 0.000 0.000 0.302 25 R C -0.455 175.696 176.300 -0.249 0.000 1.041 25 R CA -0.639 55.347 56.100 -0.190 0.000 0.899 25 R CB 0.134 30.396 30.300 -0.064 0.000 1.167 25 R HN 0.450 nan 8.270 nan 0.000 0.483 26 F N 1.963 121.794 119.950 -0.199 0.000 2.563 26 F HA -0.048 4.479 4.527 0.000 0.000 0.363 26 F C 1.874 177.447 175.800 -0.378 0.000 1.123 26 F CA 0.462 58.218 58.000 -0.407 0.000 1.307 26 F CB 0.645 39.116 39.000 -0.882 0.000 1.115 26 F HN 0.559 nan 8.300 nan 0.000 0.592 27 N N -0.248 118.383 118.700 -0.115 0.000 2.238 27 N HA 0.224 4.964 4.740 0.000 0.000 0.222 27 N C -0.739 174.668 175.510 -0.171 0.000 1.133 27 N CA -0.172 52.809 53.050 -0.114 0.000 0.854 27 N CB 0.588 39.033 38.487 -0.069 0.000 1.041 27 N HN 0.351 nan 8.380 nan 0.000 0.510 28 S N -0.760 114.721 115.700 -0.366 0.000 2.567 28 S HA 0.430 4.900 4.470 0.000 0.000 0.270 28 S C -2.079 172.110 174.600 -0.685 0.000 1.152 28 S CA -0.776 57.216 58.200 -0.346 0.000 0.835 28 S CB 0.753 63.853 63.200 -0.167 0.000 1.115 28 S HN 0.352 nan 8.310 nan 0.000 0.459 29 W N 1.215 122.479 121.300 -0.060 0.000 2.950 29 W HA 0.553 5.213 4.660 0.000 0.000 0.340 29 W C -2.570 173.900 176.519 -0.082 0.000 1.139 29 W CA -1.786 55.498 57.345 -0.102 0.000 1.188 29 W CB 0.318 29.728 29.460 -0.084 0.000 1.426 29 W HN 0.428 nan 8.180 nan 0.000 0.531 30 P HA 0.056 nan 4.420 nan 0.000 0.271 30 P C -0.084 177.261 177.300 0.076 0.000 1.238 30 P CA -0.178 62.975 63.100 0.089 0.000 0.794 30 P CB 0.474 32.217 31.700 0.071 0.000 0.959 31 S N -0.374 115.349 115.700 0.039 0.000 2.632 31 S HA 0.213 4.683 4.470 0.000 0.000 0.267 31 S C -0.222 174.381 174.600 0.004 0.000 1.276 31 S CA -0.739 57.474 58.200 0.022 0.000 0.998 31 S CB 0.350 63.558 63.200 0.013 0.000 0.953 31 S HN 0.275 nan 8.310 nan 0.000 0.547 32 D N 1.807 122.203 120.400 -0.007 0.000 2.317 32 D HA 0.347 4.987 4.640 0.000 0.000 0.252 32 D C -0.140 176.145 176.300 -0.025 0.000 1.174 32 D CA -0.033 53.953 54.000 -0.025 0.000 0.866 32 D CB 1.156 41.937 40.800 -0.031 0.000 1.127 32 D HN 0.564 nan 8.370 nan 0.000 0.467 33 D N 0.943 121.323 120.400 -0.033 0.000 2.874 33 D HA 0.102 4.742 4.640 0.000 0.000 0.165 33 D C 1.171 177.444 176.300 -0.045 0.000 1.410 33 D CA -0.189 53.792 54.000 -0.032 0.000 1.561 33 D CB -0.601 40.185 40.800 -0.024 0.000 1.417 33 D HN 0.389 nan 8.370 nan 0.000 0.196 34 G N 0.912 109.681 108.800 -0.052 0.000 2.593 34 G HA2 0.069 4.029 3.960 0.000 0.000 0.279 34 G HA3 0.069 4.029 3.960 0.000 0.000 0.279 34 G C 0.110 174.956 174.900 -0.090 0.000 1.329 34 G CA -0.150 44.910 45.100 -0.066 0.000 1.036 34 G HN 0.154 nan 8.290 nan 0.000 0.555 35 Q N 0.212 119.947 119.800 -0.109 0.000 2.469 35 Q HA 0.060 4.400 4.340 0.000 0.000 0.279 35 Q C -2.018 173.858 176.000 -0.207 0.000 1.097 35 Q CA -0.738 54.972 55.803 -0.154 0.000 0.951 35 Q CB -0.188 28.447 28.738 -0.171 0.000 1.297 35 Q HN 0.248 nan 8.270 nan 0.000 0.465 36 P HA 0.051 nan 4.420 nan 0.000 0.269 36 P C -0.583 176.496 177.300 -0.368 0.000 1.211 36 P CA 0.373 63.298 63.100 -0.292 0.000 0.781 36 P CB 0.463 31.972 31.700 -0.318 0.000 0.877 37 G N -0.495 108.234 108.800 -0.118 0.000 2.473 37 G HA2 0.340 4.300 3.960 0.000 0.000 0.298 37 G HA3 0.340 4.300 3.960 0.000 0.000 0.298 37 G C -1.357 173.538 174.900 -0.008 0.000 1.575 37 G CA -0.671 44.426 45.100 -0.006 0.000 0.846 37 G HN 0.333 nan 8.290 nan 0.000 0.585 38 V N 0.816 120.735 119.914 0.008 0.000 2.655 38 V HA 0.147 4.267 4.120 0.000 0.000 0.300 38 V C 0.863 176.921 176.094 -0.060 0.000 1.044 38 V CA 0.361 62.636 62.300 -0.041 0.000 1.095 38 V CB 1.181 33.012 31.823 0.012 0.000 0.952 38 V HN 0.742 nan 8.190 nan 0.000 0.485 39 Q N 3.172 122.923 119.800 -0.083 0.000 2.579 39 Q HA 0.515 4.855 4.340 0.000 0.000 0.344 39 Q C 0.552 176.674 176.000 0.204 0.000 0.997 39 Q CA 0.086 55.887 55.803 -0.004 0.000 0.991 39 Q CB 0.873 29.614 28.738 0.004 0.000 1.279 39 Q HN 1.033 nan 8.270 nan 0.000 0.420 40 G N 0.067 109.014 108.800 0.245 0.000 2.325 40 G HA2 0.357 4.317 3.960 0.000 0.000 0.297 40 G HA3 0.357 4.317 3.960 0.000 0.000 0.297 40 G C -2.137 173.140 174.900 0.629 0.000 1.448 40 G CA -0.675 44.736 45.100 0.518 0.000 0.838 40 G HN 0.115 nan 8.290 nan 0.000 0.579 41 F N -0.246 120.033 119.950 0.548 0.000 3.090 41 F HA 0.894 5.421 4.527 0.000 0.000 0.324 41 F C -0.599 175.462 175.800 0.435 0.000 1.189 41 F CA 0.203 58.454 58.000 0.418 0.000 0.907 41 F CB 1.567 40.806 39.000 0.397 0.000 1.445 41 F HN 1.472 nan 8.300 nan 0.000 0.500 42 A N 0.419 123.178 122.820 -0.101 0.000 2.610 42 A HA 0.877 5.197 4.320 0.000 0.000 0.291 42 A C -1.122 176.467 177.584 0.009 0.000 1.086 42 A CA -0.109 51.928 52.037 -0.001 0.000 0.677 42 A CB 1.346 20.217 19.000 -0.215 0.000 1.278 42 A HN 1.726 nan 8.150 nan 0.000 0.414 43 G N -1.263 107.504 108.800 -0.055 0.000 2.548 43 G HA2 0.584 4.544 3.960 0.000 0.000 0.301 43 G HA3 0.584 4.544 3.960 0.000 0.000 0.301 43 G C -2.203 172.488 174.900 -0.348 0.000 1.349 43 G CA -0.462 44.617 45.100 -0.035 0.000 0.792 43 G HN 0.700 nan 8.290 nan 0.000 0.481 44 Y N 0.500 120.843 120.300 0.073 0.000 2.341 44 Y HA 0.521 5.071 4.550 0.000 0.000 0.338 44 Y C 0.694 176.565 175.900 -0.047 0.000 0.965 44 Y CA -0.739 57.378 58.100 0.029 0.000 1.108 44 Y CB 2.188 40.702 38.460 0.089 0.000 1.180 44 Y HN 0.498 nan 8.280 nan 0.000 0.458 45 K N 1.786 122.187 120.400 0.003 0.000 2.448 45 K HA 0.361 4.681 4.320 0.000 0.000 0.278 45 K C 0.244 176.573 176.600 -0.451 0.000 1.009 45 K CA 0.606 56.793 56.287 -0.166 0.000 0.995 45 K CB 0.675 33.092 32.500 -0.138 0.000 0.917 45 K HN 0.924 nan 8.250 nan 0.000 0.481 46 A N 3.474 125.848 122.820 -0.744 0.000 1.988 46 A HA 0.437 4.757 4.320 0.000 0.000 0.201 46 A C 0.693 177.586 177.584 -1.151 0.000 1.410 46 A CA 0.941 52.023 52.037 -1.593 0.000 0.832 46 A CB 0.221 18.320 19.000 -1.501 0.000 0.981 46 A HN 0.885 nan 8.150 nan 0.000 0.492 47 G N -1.765 106.569 108.800 -0.778 0.000 2.323 47 G HA2 0.449 4.409 3.960 0.000 0.000 0.291 47 G HA3 0.449 4.409 3.960 0.000 0.000 0.291 47 G C -1.240 173.623 174.900 -0.062 0.000 1.278 47 G CA -0.496 44.435 45.100 -0.282 0.000 0.860 47 G HN 0.210 nan 8.290 nan 0.000 0.504 48 M N 0.336 120.049 119.600 0.189 0.000 2.690 48 M HA 0.761 5.241 4.480 0.000 0.000 0.302 48 M C 0.197 176.634 176.300 0.228 0.000 1.234 48 M CA -0.651 54.747 55.300 0.163 0.000 0.853 48 M CB 2.712 35.367 32.600 0.092 0.000 1.748 48 M HN 1.103 nan 8.290 nan 0.000 0.469 49 T N -2.838 111.806 114.554 0.151 0.000 2.665 49 T HA 0.571 4.921 4.350 0.000 0.000 0.303 49 T C -1.435 173.345 174.700 0.132 0.000 1.334 49 T CA -0.962 61.199 62.100 0.103 0.000 1.011 49 T CB 1.709 70.567 68.868 -0.017 0.000 1.573 49 T HN 0.851 nan 8.240 nan 0.000 0.492 50 H N -1.081 117.984 119.070 -0.009 0.000 2.834 50 H HA 0.892 5.448 4.556 0.000 0.000 0.369 50 H C -1.355 173.957 175.328 -0.028 0.000 1.174 50 H CA -1.123 54.927 56.048 0.003 0.000 1.165 50 H CB 1.383 31.165 29.762 0.032 0.000 1.820 50 H HN 0.704 nan 8.280 nan 0.000 0.558 51 V N 0.966 120.909 119.914 0.048 0.000 3.141 51 V HA 0.529 4.649 4.120 0.000 0.000 0.312 51 V C -1.222 174.944 176.094 0.120 0.000 1.157 51 V CA -0.757 61.532 62.300 -0.020 0.000 1.041 51 V CB 2.322 34.131 31.823 -0.022 0.000 1.071 51 V HN 0.647 nan 8.190 nan 0.000 0.441 52 V N 5.131 125.126 119.914 0.136 0.000 2.409 52 V HA 0.575 4.695 4.120 0.000 0.000 0.291 52 V C -0.653 175.501 176.094 0.100 0.000 1.020 52 V CA -0.459 61.934 62.300 0.155 0.000 0.848 52 V CB 1.176 33.120 31.823 0.202 0.000 0.990 52 V HN 0.650 nan 8.190 nan 0.000 0.430 53 L N 4.720 125.989 121.223 0.077 0.000 2.319 53 L HA 0.629 4.969 4.340 0.000 0.000 0.267 53 L C -0.092 176.806 176.870 0.047 0.000 1.011 53 L CA -0.509 54.364 54.840 0.055 0.000 0.818 53 L CB 2.169 44.255 42.059 0.045 0.000 1.316 53 L HN 0.364 nan 8.230 nan 0.000 0.432 54 V N 2.522 122.458 119.914 0.037 0.000 2.406 54 V HA 0.221 4.341 4.120 0.000 0.000 0.272 54 V C 0.463 176.574 176.094 0.028 0.000 1.043 54 V CA -0.838 61.480 62.300 0.031 0.000 0.915 54 V CB 0.921 32.759 31.823 0.025 0.000 0.988 54 V HN 0.742 nan 8.190 nan 0.000 0.466 55 N N 4.370 123.087 118.700 0.029 0.000 2.294 55 N HA -0.077 4.663 4.740 0.000 0.000 0.263 55 N C 0.490 176.016 175.510 0.026 0.000 1.281 55 N CA 0.519 53.587 53.050 0.029 0.000 0.846 55 N CB 0.877 39.381 38.487 0.028 0.000 1.061 55 N HN 0.663 nan 8.380 nan 0.000 0.478 56 D N 2.062 122.479 120.400 0.028 0.000 2.338 56 D HA -0.077 4.563 4.640 0.000 0.000 0.224 56 D C -0.100 176.218 176.300 0.030 0.000 0.967 56 D CA 0.304 54.319 54.000 0.025 0.000 0.896 56 D CB 0.140 40.954 40.800 0.022 0.000 1.028 56 D HN 0.681 nan 8.370 nan 0.000 0.493 57 E N 2.898 123.121 120.200 0.038 0.000 2.924 57 E HA -0.092 4.258 4.350 0.000 0.000 0.236 57 E C -1.607 175.011 176.600 0.030 0.000 1.028 57 E CA -0.793 55.631 56.400 0.040 0.000 0.952 57 E CB 0.965 30.691 29.700 0.043 0.000 0.918 57 E HN 0.079 nan 8.360 nan 0.000 0.536 58 P HA -0.074 nan 4.420 nan 0.000 0.242 58 P C -0.151 177.160 177.300 0.020 0.000 1.197 58 P CA 0.678 63.791 63.100 0.022 0.000 0.765 58 P CB 0.399 32.112 31.700 0.021 0.000 0.936 59 N N -0.820 117.893 118.700 0.022 0.000 2.187 59 N HA 0.035 4.775 4.740 0.000 0.000 0.212 59 N C 0.190 175.711 175.510 0.019 0.000 1.152 59 N CA 0.131 53.192 53.050 0.019 0.000 0.872 59 N CB 0.645 39.144 38.487 0.019 0.000 1.025 59 N HN 0.039 nan 8.380 nan 0.000 0.514 60 S N 1.416 117.128 115.700 0.021 0.000 2.508 60 S HA 0.369 4.839 4.470 0.000 0.000 0.284 60 S C -1.750 172.861 174.600 0.017 0.000 1.192 60 S CA -1.364 56.848 58.200 0.020 0.000 1.070 60 S CB 1.559 64.774 63.200 0.025 0.000 1.004 60 S HN -0.123 nan 8.310 nan 0.000 0.493 61 P HA 0.069 nan 4.420 nan 0.000 0.228 61 P C 0.434 177.742 177.300 0.014 0.000 1.151 61 P CA 0.772 63.880 63.100 0.013 0.000 0.770 61 P CB 0.120 31.828 31.700 0.012 0.000 0.786 62 R N -0.662 119.848 120.500 0.016 0.000 2.468 62 R HA 0.126 4.466 4.340 0.000 0.000 0.280 62 R C 0.423 176.734 176.300 0.019 0.000 0.963 62 R CA -0.261 55.849 56.100 0.017 0.000 1.083 62 R CB 0.111 30.423 30.300 0.019 0.000 1.200 62 R HN 0.280 nan 8.270 nan 0.000 0.541 63 E N 0.856 121.067 120.200 0.018 0.000 2.558 63 E HA -0.066 4.284 4.350 0.000 0.000 0.255 63 E C 0.598 177.208 176.600 0.017 0.000 0.968 63 E CA 1.047 57.459 56.400 0.019 0.000 0.939 63 E CB 0.219 29.929 29.700 0.018 0.000 0.921 63 E HN 0.457 nan 8.360 nan 0.000 0.477 64 G N 3.862 112.673 108.800 0.018 0.000 2.132 64 G HA2 -0.248 3.712 3.960 0.000 0.000 0.234 64 G HA3 -0.248 3.712 3.960 0.000 0.000 0.234 64 G C 0.018 174.928 174.900 0.017 0.000 0.989 64 G CA 0.325 45.435 45.100 0.017 0.000 0.676 64 G HN 0.467 nan 8.290 nan 0.000 0.522 65 M N 0.228 119.840 119.600 0.020 0.000 2.664 65 M HA 0.464 4.944 4.480 0.000 0.000 0.314 65 M C -0.015 176.300 176.300 0.026 0.000 1.200 65 M CA -1.024 54.288 55.300 0.020 0.000 0.916 65 M CB 1.348 33.959 32.600 0.018 0.000 1.717 65 M HN -0.031 nan 8.290 nan 0.000 0.470 66 E N 2.045 122.261 120.200 0.027 0.000 2.442 66 E HA 0.077 4.427 4.350 0.000 0.000 0.262 66 E C -0.952 175.672 176.600 0.040 0.000 1.004 66 E CA 0.583 57.004 56.400 0.035 0.000 0.928 66 E CB 0.590 30.309 29.700 0.032 0.000 0.937 66 E HN 0.490 nan 8.360 nan 0.000 0.446 67 E N 0.798 121.029 120.200 0.052 0.000 2.311 67 E HA 0.179 4.529 4.350 0.000 0.000 0.281 67 E C -1.437 175.207 176.600 0.075 0.000 0.905 67 E CA -0.309 56.124 56.400 0.054 0.000 0.778 67 E CB 1.304 31.032 29.700 0.047 0.000 1.240 67 E HN 0.220 nan 8.360 nan 0.000 0.410 68 T N 2.445 117.047 114.554 0.079 0.000 2.832 68 T HA 0.379 4.729 4.350 0.000 0.000 0.296 68 T C -0.565 174.191 174.700 0.093 0.000 0.968 68 T CA -0.283 61.886 62.100 0.115 0.000 1.107 68 T CB 0.789 69.719 68.868 0.102 0.000 0.916 68 T HN 0.158 nan 8.240 nan 0.000 0.517 69 V N 6.590 126.574 119.914 0.116 0.000 2.638 69 V HA 0.377 4.497 4.120 0.000 0.000 0.306 69 V C -2.434 173.727 176.094 0.112 0.000 1.052 69 V CA -2.304 60.050 62.300 0.091 0.000 0.885 69 V CB 1.992 33.859 31.823 0.073 0.000 0.999 69 V HN 0.657 nan 8.190 nan 0.000 0.424 70 P HA 0.355 nan 4.420 nan 0.000 0.271 70 P C -0.988 176.358 177.300 0.078 0.000 1.216 70 P CA -0.050 63.106 63.100 0.093 0.000 0.776 70 P CB 0.988 32.722 31.700 0.057 0.000 0.881 71 V N 2.964 122.925 119.914 0.078 0.000 2.760 71 V HA 0.357 4.477 4.120 0.000 0.000 0.309 71 V C -0.350 175.772 176.094 0.048 0.000 1.077 71 V CA -0.366 61.968 62.300 0.056 0.000 0.910 71 V CB 2.683 34.531 31.823 0.043 0.000 1.008 71 V HN 0.443 nan 8.190 nan 0.000 0.424 72 T N 3.867 118.439 114.554 0.030 0.000 2.767 72 T HA 0.483 4.833 4.350 0.000 0.000 0.284 72 T C -0.309 174.377 174.700 -0.023 0.000 0.973 72 T CA -0.314 61.785 62.100 -0.002 0.000 0.996 72 T CB 1.410 70.269 68.868 -0.015 0.000 0.927 72 T HN 0.356 nan 8.240 nan 0.000 0.456 73 V N 5.584 125.438 119.914 -0.100 0.000 2.432 73 V HA 0.372 4.492 4.120 0.000 0.000 0.271 73 V C 0.101 176.086 176.094 -0.183 0.000 1.046 73 V CA -0.412 61.798 62.300 -0.149 0.000 0.945 73 V CB 0.301 31.958 31.823 -0.276 0.000 0.992 73 V HN 0.764 nan 8.190 nan 0.000 0.471 74 I N 4.432 124.994 120.570 -0.013 0.000 2.389 74 I HA 0.370 4.540 4.170 0.000 0.000 0.288 74 I C 0.255 176.453 176.117 0.135 0.000 0.999 74 I CA -0.509 60.822 61.300 0.051 0.000 1.129 74 I CB 1.785 39.914 38.000 0.214 0.000 1.288 74 I HN 0.567 nan 8.210 nan 0.000 0.444 75 E N 4.944 125.225 120.200 0.135 0.000 2.217 75 E HA 0.144 4.494 4.350 0.000 0.000 0.279 75 E C -0.173 176.583 176.600 0.261 0.000 1.068 75 E CA -0.036 56.494 56.400 0.217 0.000 0.882 75 E CB 0.781 30.630 29.700 0.248 0.000 1.039 75 E HN 0.566 nan 8.360 nan 0.000 0.418 76 T N 0.917 115.615 114.554 0.240 0.000 3.427 76 T HA 0.330 4.680 4.350 0.000 0.000 0.306 76 T C -2.535 172.341 174.700 0.293 0.000 1.733 76 T CA -2.094 60.188 62.100 0.304 0.000 1.599 76 T CB 0.368 69.385 68.868 0.248 0.000 0.964 76 T HN 0.096 nan 8.240 nan 0.000 0.701 77 P HA 0.298 nan 4.420 nan 0.000 0.274 77 P C -2.534 174.909 177.300 0.238 0.000 1.260 77 P CA -1.265 61.944 63.100 0.183 0.000 0.793 77 P CB -0.402 31.384 31.700 0.144 0.000 1.048 78 P HA 0.149 nan 4.420 nan 0.000 0.269 78 P C -0.329 176.979 177.300 0.013 0.000 1.209 78 P CA 0.736 63.923 63.100 0.146 0.000 0.776 78 P CB 0.308 32.051 31.700 0.071 0.000 0.876 79 M N 1.935 121.449 119.600 -0.143 0.000 2.821 79 M HA 0.486 4.966 4.480 0.000 0.000 0.304 79 M C 0.164 176.363 176.300 -0.170 0.000 1.233 79 M CA -0.873 54.224 55.300 -0.339 0.000 0.851 79 M CB 1.630 33.857 32.600 -0.621 0.000 1.723 79 M HN 0.034 nan 8.290 nan 0.000 0.493 80 R N 0.913 121.281 120.500 -0.222 0.000 2.337 80 R HA 0.503 4.843 4.340 0.000 0.000 0.319 80 R C -1.069 175.264 176.300 0.056 0.000 0.954 80 R CA -0.560 55.513 56.100 -0.045 0.000 0.840 80 R CB 1.151 31.366 30.300 -0.142 0.000 1.164 80 R HN 0.797 nan 8.270 nan 0.000 0.472 81 A N 3.287 126.141 122.820 0.056 0.000 2.666 81 A HA 0.119 4.439 4.320 0.000 0.000 0.301 81 A C 1.178 178.683 177.584 -0.131 0.000 1.470 81 A CA -0.307 51.647 52.037 -0.138 0.000 1.159 81 A CB 0.148 18.893 19.000 -0.424 0.000 1.116 81 A HN 0.552 nan 8.150 nan 0.000 0.548 82 V N 1.741 121.596 119.914 -0.098 0.000 3.129 82 V HA 0.337 4.457 4.120 0.000 0.000 0.259 82 V C 1.069 176.856 176.094 -0.513 0.000 1.116 82 V CA 1.951 64.161 62.300 -0.150 0.000 1.127 82 V CB -0.421 31.452 31.823 0.083 0.000 0.742 82 V HN 1.083 nan 8.190 nan 0.000 0.474 83 A N -0.500 121.958 122.820 -0.604 0.000 2.610 83 A HA 0.657 4.977 4.320 0.000 0.000 0.291 83 A C -1.797 175.534 177.584 -0.421 0.000 1.086 83 A CA -0.414 51.148 52.037 -0.792 0.000 0.677 83 A CB 1.537 19.479 19.000 -1.764 0.000 1.278 83 A HN 0.028 nan 8.150 nan 0.000 0.414 84 L N 1.504 122.547 121.223 -0.301 0.000 2.342 84 L HA 0.621 4.961 4.340 0.000 0.000 0.276 84 L C -0.286 176.533 176.870 -0.086 0.000 0.997 84 L CA -0.267 54.480 54.840 -0.155 0.000 0.838 84 L CB 1.004 42.998 42.059 -0.108 0.000 1.224 84 L HN 0.960 nan 8.230 nan 0.000 0.416 85 R N 4.195 124.661 120.500 -0.056 0.000 2.407 85 R HA 0.795 5.135 4.340 0.000 0.000 0.303 85 R C -1.014 175.281 176.300 -0.007 0.000 0.981 85 R CA -0.318 55.761 56.100 -0.035 0.000 0.905 85 R CB 1.669 31.945 30.300 -0.039 0.000 1.099 85 R HN 0.775 nan 8.270 nan 0.000 0.459 86 A N 3.942 126.731 122.820 -0.052 0.000 2.337 86 A HA 0.527 4.847 4.320 0.000 0.000 0.329 86 A C -1.674 175.863 177.584 -0.079 0.000 1.146 86 A CA -0.556 51.486 52.037 0.009 0.000 0.800 86 A CB 0.799 19.807 19.000 0.015 0.000 1.220 86 A HN 0.712 nan 8.150 nan 0.000 0.472 87 Y N 0.627 120.932 120.300 0.008 0.000 2.377 87 Y HA 0.461 5.011 4.550 0.000 0.000 0.339 87 Y C 0.596 176.510 175.900 0.024 0.000 1.011 87 Y CA -0.461 57.652 58.100 0.023 0.000 1.093 87 Y CB 1.786 40.259 38.460 0.022 0.000 1.201 87 Y HN 0.826 nan 8.280 nan 0.000 0.455 88 E N 0.990 121.285 120.200 0.158 0.000 2.221 88 E HA 0.399 4.749 4.350 0.000 0.000 0.268 88 E C -1.461 175.211 176.600 0.120 0.000 0.933 88 E CA -1.070 55.398 56.400 0.113 0.000 0.809 88 E CB 1.431 31.177 29.700 0.077 0.000 1.190 88 E HN 0.356 nan 8.360 nan 0.000 0.406 89 D N 2.124 122.577 120.400 0.089 0.000 2.277 89 D HA 0.211 4.851 4.640 0.000 0.000 0.249 89 D C -0.400 175.937 176.300 0.061 0.000 1.134 89 D CA 0.156 54.199 54.000 0.073 0.000 0.863 89 D CB 1.604 42.433 40.800 0.049 0.000 1.143 89 D HN 0.592 nan 8.370 nan 0.000 0.458 90 T N -1.018 113.573 114.554 0.063 0.000 2.901 90 T HA 0.454 4.804 4.350 0.000 0.000 0.293 90 T C -2.192 172.486 174.700 -0.038 0.000 1.084 90 T CA -1.916 60.212 62.100 0.048 0.000 1.008 90 T CB 1.985 70.933 68.868 0.133 0.000 1.170 90 T HN -0.149 nan 8.240 nan 0.000 0.509 91 P HA -0.016 nan 4.420 nan 0.000 0.220 91 P C -0.163 176.803 177.300 -0.557 0.000 1.144 91 P CA 1.118 63.952 63.100 -0.445 0.000 0.800 91 P CB -0.231 31.053 31.700 -0.694 0.000 0.772 92 Y N -1.380 118.940 120.300 0.033 0.000 2.774 92 Y HA 0.519 5.069 4.550 0.000 0.000 0.305 92 Y C 1.496 177.422 175.900 0.043 0.000 1.067 92 Y CA -0.172 57.949 58.100 0.035 0.000 1.304 92 Y CB -0.058 38.422 38.460 0.034 0.000 1.209 92 Y HN -0.064 nan 8.280 nan 0.000 0.543 93 G N 0.537 109.403 108.800 0.110 0.000 2.660 93 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 93 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 93 G C -0.806 174.169 174.900 0.125 0.000 1.345 93 G CA -1.082 44.080 45.100 0.104 0.000 0.877 93 G HN 0.239 nan 8.290 nan 0.000 0.549 94 Q N 0.211 120.090 119.800 0.131 0.000 2.288 94 Q HA 0.595 4.935 4.340 0.000 0.000 0.254 94 Q C 0.383 176.548 176.000 0.274 0.000 0.932 94 Q CA 0.079 55.998 55.803 0.193 0.000 0.902 94 Q CB 1.127 29.956 28.738 0.152 0.000 1.203 94 Q HN 0.508 nan 8.270 nan 0.000 0.415 95 R N 2.414 123.080 120.500 0.276 0.000 2.673 95 R HA 0.418 4.758 4.340 0.000 0.000 0.281 95 R C -2.712 173.599 176.300 0.019 0.000 0.991 95 R CA -2.297 53.912 56.100 0.182 0.000 0.896 95 R CB 1.641 32.010 30.300 0.115 0.000 1.201 95 R HN 0.391 nan 8.270 nan 0.000 0.457 96 P HA -0.022 nan 4.420 nan 0.000 0.264 96 P C -0.114 177.073 177.300 -0.189 0.000 1.193 96 P CA 0.235 63.066 63.100 -0.449 0.000 0.763 96 P CB 0.734 32.242 31.700 -0.321 0.000 0.810 97 L N 2.679 123.800 121.223 -0.170 0.000 2.347 97 L HA 0.232 4.572 4.340 0.000 0.000 0.196 97 L C 0.350 177.202 176.870 -0.030 0.000 1.072 97 L CA 1.094 55.901 54.840 -0.056 0.000 0.817 97 L CB 0.313 42.361 42.059 -0.019 0.000 1.029 97 L HN 0.500 nan 8.230 nan 0.000 0.478 98 T N -3.017 111.519 114.554 -0.031 0.000 2.700 98 T HA 0.423 4.773 4.350 0.000 0.000 0.307 98 T C -1.302 173.431 174.700 0.054 0.000 1.580 98 T CA -0.926 61.193 62.100 0.031 0.000 0.992 98 T CB 2.090 70.996 68.868 0.062 0.000 1.577 98 T HN 0.071 nan 8.240 nan 0.000 0.496 99 E N -0.263 120.029 120.200 0.152 0.000 2.317 99 E HA 0.648 4.998 4.350 0.000 0.000 0.270 99 E C -1.461 175.333 176.600 0.323 0.000 0.885 99 E CA -1.092 55.426 56.400 0.196 0.000 0.760 99 E CB 2.831 32.719 29.700 0.314 0.000 1.227 99 E HN 0.469 nan 8.360 nan 0.000 0.434 100 V N 2.491 122.528 119.914 0.206 0.000 2.334 100 V HA 0.331 4.451 4.120 0.000 0.000 0.281 100 V C -0.887 175.317 176.094 0.183 0.000 1.016 100 V CA -0.701 61.776 62.300 0.295 0.000 0.832 100 V CB 0.023 31.917 31.823 0.118 0.000 0.999 100 V HN 0.604 nan 8.190 nan 0.000 0.439 101 W N 2.818 124.258 121.300 0.234 0.000 2.380 101 W HA 0.712 5.372 4.660 0.000 0.000 0.441 101 W C 1.024 177.637 176.519 0.157 0.000 1.762 101 W CA -0.077 57.327 57.345 0.099 0.000 1.905 101 W CB 0.916 30.307 29.460 -0.115 0.000 1.624 101 W HN 0.613 nan 8.180 nan 0.000 0.717 102 T N -3.392 111.368 114.554 0.342 0.000 2.644 102 T HA 0.392 4.742 4.350 0.000 0.000 0.253 102 T C -0.145 174.514 174.700 -0.068 0.000 0.910 102 T CA -0.435 61.690 62.100 0.041 0.000 1.066 102 T CB 1.396 70.154 68.868 -0.183 0.000 1.484 102 T HN 0.377 nan 8.240 nan 0.000 0.560 103 D N -0.501 119.715 120.400 -0.307 0.000 2.504 103 D HA 0.130 4.770 4.640 0.000 0.000 0.276 103 D C -0.050 175.970 176.300 -0.466 0.000 1.073 103 D CA 0.099 53.966 54.000 -0.221 0.000 0.905 103 D CB 0.621 41.398 40.800 -0.038 0.000 1.350 103 D HN 0.601 nan 8.370 nan 0.000 0.496 104 E N 0.834 120.740 120.200 -0.490 0.000 2.105 104 E HA 0.328 4.678 4.350 0.000 0.000 0.285 104 E C -0.903 175.431 176.600 -0.444 0.000 1.055 104 E CA -0.052 56.161 56.400 -0.312 0.000 0.843 104 E CB 0.701 30.319 29.700 -0.136 0.000 1.067 104 E HN 0.001 nan 8.360 nan 0.000 0.398 105 F N 1.058 121.085 119.950 0.128 0.000 2.532 105 F HA 0.170 4.697 4.527 0.000 0.000 0.321 105 F C 0.785 176.682 175.800 0.161 0.000 1.089 105 F CA -1.109 56.993 58.000 0.170 0.000 0.926 105 F CB 1.112 40.200 39.000 0.147 0.000 1.168 105 F HN 0.439 nan 8.300 nan 0.000 0.459 106 H N 1.555 120.825 119.070 0.334 0.000 2.972 106 H HA -0.054 4.502 4.556 0.000 0.000 0.343 106 H C 1.271 176.705 175.328 0.178 0.000 1.054 106 H CA 0.955 57.147 56.048 0.240 0.000 1.412 106 H CB 1.377 31.328 29.762 0.316 0.000 1.385 106 H HN 0.845 nan 8.280 nan 0.000 0.600 107 S N 2.715 118.128 115.700 -0.479 0.000 2.462 107 S HA -0.179 4.291 4.470 0.000 0.000 0.243 107 S C 0.925 175.490 174.600 -0.058 0.000 1.003 107 S CA 1.709 59.765 58.200 -0.239 0.000 0.970 107 S CB -0.001 63.028 63.200 -0.284 0.000 0.762 107 S HN 0.785 nan 8.310 nan 0.000 0.510 108 E N -0.401 119.874 120.200 0.126 0.000 2.693 108 E HA 0.307 4.657 4.350 0.000 0.000 0.214 108 E C 0.778 177.461 176.600 0.138 0.000 0.990 108 E CA -0.237 56.264 56.400 0.168 0.000 1.047 108 E CB 0.409 30.229 29.700 0.199 0.000 1.039 108 E HN 0.284 nan 8.360 nan 0.000 0.475 109 L N 2.101 123.397 121.223 0.121 0.000 2.353 109 L HA -0.118 4.222 4.340 0.000 0.000 0.220 109 L C 1.485 178.322 176.870 -0.055 0.000 1.133 109 L CA 1.667 56.481 54.840 -0.043 0.000 0.798 109 L CB -0.133 41.879 42.059 -0.078 0.000 0.922 109 L HN 0.157 nan 8.230 nan 0.000 0.445 110 D N -1.536 118.845 120.400 -0.031 0.000 2.352 110 D HA -0.161 4.479 4.640 0.000 0.000 0.232 110 D C 1.600 177.880 176.300 -0.034 0.000 1.055 110 D CA 0.217 54.184 54.000 -0.055 0.000 0.891 110 D CB -0.204 40.565 40.800 -0.052 0.000 0.897 110 D HN 0.387 nan 8.370 nan 0.000 0.529 111 R N -0.369 120.122 120.500 -0.014 0.000 2.317 111 R HA 0.124 4.464 4.340 0.000 0.000 0.208 111 R C 0.881 177.176 176.300 -0.008 0.000 0.914 111 R CA 0.563 56.660 56.100 -0.004 0.000 1.060 111 R CB 0.539 30.849 30.300 0.016 0.000 1.015 111 R HN 0.182 nan 8.270 nan 0.000 0.498 112 T N -1.211 113.330 114.554 -0.021 0.000 3.177 112 T HA 0.266 4.616 4.350 0.000 0.000 0.262 112 T C 0.428 175.111 174.700 -0.028 0.000 0.959 112 T CA -0.066 62.026 62.100 -0.014 0.000 0.996 112 T CB 0.450 69.316 68.868 -0.002 0.000 1.185 112 T HN -0.089 nan 8.240 nan 0.000 0.486 113 L N 1.129 122.320 121.223 -0.055 0.000 2.304 113 L HA 0.649 4.989 4.340 0.000 0.000 0.268 113 L C -0.935 175.856 176.870 -0.131 0.000 1.010 113 L CA -1.205 53.585 54.840 -0.084 0.000 0.813 113 L CB 1.028 43.036 42.059 -0.085 0.000 1.315 113 L HN -0.098 nan 8.230 nan 0.000 0.445 114 D N 1.494 121.794 120.400 -0.167 0.000 2.500 114 D HA 0.241 4.881 4.640 0.000 0.000 0.219 114 D C -0.246 175.874 176.300 -0.300 0.000 1.137 114 D CA -0.122 53.765 54.000 -0.189 0.000 0.946 114 D CB 1.275 41.979 40.800 -0.161 0.000 1.022 114 D HN 0.088 nan 8.370 nan 0.000 0.518 115 V N 3.532 123.242 119.914 -0.340 0.000 2.814 115 V HA -0.024 4.096 4.120 0.000 0.000 0.307 115 V C -1.720 174.068 176.094 -0.509 0.000 1.089 115 V CA -0.821 61.144 62.300 -0.558 0.000 1.212 115 V CB -0.191 31.258 31.823 -0.623 0.000 0.912 115 V HN 0.336 nan 8.190 nan 0.000 0.497 116 P HA 0.176 nan 4.420 nan 0.000 0.267 116 P C 0.350 177.565 177.300 -0.142 0.000 1.205 116 P CA 0.073 62.951 63.100 -0.369 0.000 0.765 116 P CB 0.675 32.137 31.700 -0.397 0.000 0.828 117 E N 0.532 120.686 120.200 -0.077 0.000 2.332 117 E HA 0.055 4.405 4.350 0.000 0.000 0.202 117 E C -0.319 176.307 176.600 0.042 0.000 0.877 117 E CA 0.346 56.744 56.400 -0.002 0.000 0.979 117 E CB 0.426 30.111 29.700 -0.026 0.000 0.969 117 E HN 0.495 nan 8.360 nan 0.000 0.495 118 D N 0.356 120.774 120.400 0.030 0.000 2.469 118 D HA 0.251 4.891 4.640 0.000 0.000 0.251 118 D C -1.252 175.116 176.300 0.113 0.000 1.173 118 D CA -0.178 53.857 54.000 0.058 0.000 0.882 118 D CB 1.441 42.256 40.800 0.025 0.000 1.129 118 D HN 0.045 nan 8.370 nan 0.000 0.549 119 H N 0.409 119.492 119.070 0.022 0.000 2.961 119 H HA 0.408 4.964 4.556 0.000 0.000 0.371 119 H C -1.824 173.536 175.328 0.054 0.000 1.190 119 H CA -0.724 55.344 56.048 0.033 0.000 1.138 119 H CB 1.963 31.766 29.762 0.068 0.000 1.816 119 H HN 0.094 nan 8.280 nan 0.000 0.551 120 D N 3.979 124.012 120.400 -0.612 0.000 2.408 120 D HA 0.309 4.949 4.640 0.000 0.000 0.261 120 D C -2.096 173.860 176.300 -0.572 0.000 1.190 120 D CA -2.273 51.475 54.000 -0.420 0.000 0.910 120 D CB 1.666 42.352 40.800 -0.189 0.000 1.097 120 D HN 0.327 nan 8.370 nan 0.000 0.522 121 P HA -0.021 nan 4.420 nan 0.000 0.222 121 P C 0.098 177.364 177.300 -0.056 0.000 1.147 121 P CA 0.915 63.934 63.100 -0.135 0.000 0.790 121 P CB 0.439 32.152 31.700 0.021 0.000 0.780 122 D N -0.709 119.649 120.400 -0.070 0.000 2.216 122 D HA -0.000 4.640 4.640 0.000 0.000 0.208 122 D C 2.052 178.336 176.300 -0.026 0.000 0.960 122 D CA 0.854 54.834 54.000 -0.032 0.000 0.861 122 D CB -0.707 40.077 40.800 -0.027 0.000 0.985 122 D HN 0.003 nan 8.370 nan 0.000 0.493 123 A N 1.201 123.995 122.820 -0.045 0.000 1.902 123 A HA 0.008 4.328 4.320 0.000 0.000 0.217 123 A C 2.265 179.848 177.584 -0.003 0.000 1.181 123 A CA 1.825 53.848 52.037 -0.024 0.000 0.623 123 A CB -0.931 18.049 19.000 -0.032 0.000 0.818 123 A HN 0.235 nan 8.150 nan 0.000 0.443 124 A N -0.323 122.496 122.820 -0.002 0.000 1.858 124 A HA -0.202 4.118 4.320 0.000 0.000 0.216 124 A C 2.058 179.668 177.584 0.042 0.000 1.190 124 A CA 1.838 53.903 52.037 0.046 0.000 0.617 124 A CB -0.651 18.413 19.000 0.108 0.000 0.827 124 A HN 0.654 nan 8.150 nan 0.000 0.443 125 E N -0.360 119.859 120.200 0.032 0.000 2.085 125 E HA -0.268 4.082 4.350 0.000 0.000 0.194 125 E C 2.046 178.663 176.600 0.028 0.000 0.994 125 E CA 1.433 57.850 56.400 0.029 0.000 0.801 125 E CB -0.184 29.529 29.700 0.020 0.000 0.743 125 E HN 0.739 nan 8.360 nan 0.000 0.453 126 E N 0.411 120.622 120.200 0.020 0.000 2.033 126 E HA -0.316 4.034 4.350 0.000 0.000 0.199 126 E C 2.215 178.831 176.600 0.026 0.000 1.011 126 E CA 1.679 58.090 56.400 0.019 0.000 0.815 126 E CB -0.135 29.571 29.700 0.010 0.000 0.755 126 E HN 0.307 nan 8.360 nan 0.000 0.451 127 Q N 0.235 120.051 119.800 0.027 0.000 2.112 127 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 127 Q C 2.292 178.316 176.000 0.040 0.000 0.987 127 Q CA 1.843 57.664 55.803 0.031 0.000 0.858 127 Q CB -0.108 28.648 28.738 0.031 0.000 0.905 127 Q HN 0.413 nan 8.270 nan 0.000 0.420 128 I N 0.201 120.796 120.570 0.043 0.000 2.113 128 I HA -0.327 3.843 4.170 0.000 0.000 0.238 128 I C 2.410 178.571 176.117 0.073 0.000 1.070 128 I CA 1.461 62.791 61.300 0.049 0.000 1.332 128 I CB -0.361 37.662 38.000 0.039 0.000 1.044 128 I HN 0.230 nan 8.210 nan 0.000 0.402 129 R N 0.634 121.177 120.500 0.071 0.000 2.127 129 R HA -0.173 4.167 4.340 0.000 0.000 0.238 129 R C 1.747 178.097 176.300 0.084 0.000 1.134 129 R CA 1.456 57.615 56.100 0.098 0.000 0.975 129 R CB -0.555 29.786 30.300 0.067 0.000 0.865 129 R HN 0.428 nan 8.270 nan 0.000 0.447 130 D N 1.044 121.477 120.400 0.055 0.000 2.117 130 D HA -0.085 4.555 4.640 0.000 0.000 0.198 130 D C 1.911 178.242 176.300 0.052 0.000 0.982 130 D CA 1.467 55.490 54.000 0.038 0.000 0.828 130 D CB -0.203 40.614 40.800 0.028 0.000 0.967 130 D HN 0.244 nan 8.370 nan 0.000 0.464 131 A N 0.486 123.348 122.820 0.070 0.000 1.933 131 A HA -0.234 4.086 4.320 0.000 0.000 0.218 131 A C 2.035 179.695 177.584 0.127 0.000 1.175 131 A CA 1.742 53.827 52.037 0.080 0.000 0.628 131 A CB -0.734 18.311 19.000 0.073 0.000 0.814 131 A HN 0.263 nan 8.150 nan 0.000 0.444 132 H N 0.089 119.170 119.070 0.017 0.000 2.363 132 H HA -0.005 4.551 4.556 0.000 0.000 0.301 132 H C 1.835 177.170 175.328 0.011 0.000 1.074 132 H CA 1.856 57.913 56.048 0.015 0.000 1.354 132 H CB -0.267 29.502 29.762 0.013 0.000 1.397 132 H HN 0.618 nan 8.280 nan 0.000 0.516 133 E N -0.163 120.008 120.200 -0.049 0.000 2.085 133 E HA -0.151 4.199 4.350 0.000 0.000 0.194 133 E C 2.257 178.824 176.600 -0.055 0.000 0.994 133 E CA 1.025 57.353 56.400 -0.120 0.000 0.801 133 E CB -0.149 29.514 29.700 -0.061 0.000 0.743 133 E HN 0.572 nan 8.360 nan 0.000 0.453 134 A N 0.164 122.984 122.820 0.000 0.000 2.067 134 A HA 0.072 4.392 4.320 0.000 0.000 0.219 134 A C 1.829 179.429 177.584 0.026 0.000 1.158 134 A CA 1.166 53.211 52.037 0.013 0.000 0.661 134 A CB -0.451 18.565 19.000 0.026 0.000 0.801 134 A HN 0.384 nan 8.150 nan 0.000 0.452 135 G N -0.860 107.974 108.800 0.056 0.000 2.149 135 G HA2 -0.181 3.779 3.960 0.000 0.000 0.235 135 G HA3 -0.181 3.779 3.960 0.000 0.000 0.235 135 G C -0.060 174.885 174.900 0.075 0.000 1.018 135 G CA 0.399 45.547 45.100 0.080 0.000 0.728 135 G HN 0.473 nan 8.290 nan 0.000 0.508 136 D N -0.538 119.909 120.400 0.078 0.000 2.462 136 D HA 0.187 4.827 4.640 0.000 0.000 0.221 136 D C 0.793 177.137 176.300 0.074 0.000 1.173 136 D CA -0.312 53.727 54.000 0.065 0.000 0.831 136 D CB 0.794 41.627 40.800 0.055 0.000 1.001 136 D HN 0.385 nan 8.370 nan 0.000 0.499 137 L N 1.516 122.790 121.223 0.085 0.000 2.319 137 L HA 0.467 4.807 4.340 0.000 0.000 0.280 137 L C 0.718 177.619 176.870 0.052 0.000 1.099 137 L CA 0.002 54.882 54.840 0.066 0.000 0.828 137 L CB 1.147 43.229 42.059 0.039 0.000 1.150 137 L HN -0.051 nan 8.230 nan 0.000 0.442 138 G N 3.204 112.052 108.800 0.080 0.000 2.557 138 G HA2 0.292 4.252 3.960 0.000 0.000 0.302 138 G HA3 0.292 4.252 3.960 0.000 0.000 0.302 138 G C -0.714 174.212 174.900 0.043 0.000 1.311 138 G CA -0.360 44.782 45.100 0.071 0.000 1.030 138 G HN 0.800 nan 8.290 nan 0.000 0.509 139 D N -1.152 119.238 120.400 -0.016 0.000 2.303 139 D HA -0.043 4.597 4.640 0.000 0.000 0.233 139 D C -0.198 176.099 176.300 -0.006 0.000 1.313 139 D CA 0.434 54.397 54.000 -0.062 0.000 0.883 139 D CB 0.515 41.229 40.800 -0.143 0.000 1.220 139 D HN 0.167 nan 8.370 nan 0.000 0.490 140 L N -0.304 120.885 121.223 -0.055 0.000 2.362 140 L HA 0.545 4.885 4.340 0.000 0.000 0.275 140 L C 0.357 177.176 176.870 -0.086 0.000 0.998 140 L CA -0.837 53.990 54.840 -0.021 0.000 0.820 140 L CB 1.758 43.785 42.059 -0.054 0.000 1.270 140 L HN 0.316 nan 8.230 nan 0.000 0.415 141 R N 3.257 123.743 120.500 -0.023 0.000 2.771 141 R HA 0.709 5.049 4.340 0.000 0.000 0.274 141 R C -1.484 174.769 176.300 -0.078 0.000 0.987 141 R CA -0.976 55.065 56.100 -0.099 0.000 0.908 141 R CB 2.564 32.826 30.300 -0.063 0.000 1.213 141 R HN 0.440 nan 8.270 nan 0.000 0.468 142 L N 2.645 123.794 121.223 -0.125 0.000 2.307 142 L HA 0.457 4.797 4.340 0.000 0.000 0.284 142 L C -0.170 176.644 176.870 -0.093 0.000 1.023 142 L CA -1.078 53.681 54.840 -0.135 0.000 0.810 142 L CB 1.340 43.295 42.059 -0.174 0.000 1.231 142 L HN 0.363 nan 8.230 nan 0.000 0.423 143 I N 2.465 122.952 120.570 -0.139 0.000 2.379 143 I HA 0.187 4.357 4.170 0.000 0.000 0.290 143 I C 0.372 176.451 176.117 -0.063 0.000 1.063 143 I CA 0.408 61.654 61.300 -0.090 0.000 1.351 143 I CB 0.688 38.572 38.000 -0.194 0.000 1.410 143 I HN 0.591 nan 8.210 nan 0.000 0.505 144 T N 6.587 121.161 114.554 0.033 0.000 2.908 144 T HA 0.561 4.911 4.350 0.000 0.000 0.290 144 T C -0.332 174.447 174.700 0.133 0.000 1.034 144 T CA -0.502 61.639 62.100 0.069 0.000 1.010 144 T CB 2.105 71.021 68.868 0.080 0.000 1.068 144 T HN 0.682 nan 8.240 nan 0.000 0.481 145 H N -0.597 118.496 119.070 0.039 0.000 2.980 145 H HA 0.657 5.213 4.556 0.000 0.000 0.367 145 H C -0.880 174.436 175.328 -0.020 0.000 1.206 145 H CA -0.859 55.204 56.048 0.025 0.000 1.126 145 H CB 1.285 31.086 29.762 0.065 0.000 1.838 145 H HN 0.697 nan 8.280 nan 0.000 0.552 146 T N -0.985 113.605 114.554 0.060 0.000 2.912 146 T HA 0.479 4.829 4.350 0.000 0.000 0.280 146 T C 0.059 174.803 174.700 0.073 0.000 0.989 146 T CA -0.783 61.307 62.100 -0.016 0.000 0.995 146 T CB 1.297 70.225 68.868 0.100 0.000 1.077 146 T HN 0.361 nan 8.240 nan 0.000 0.531 147 V N 2.773 122.685 119.914 -0.003 0.000 2.271 147 V HA 0.270 4.390 4.120 0.000 0.000 0.259 147 V C -1.794 174.288 176.094 -0.021 0.000 1.030 147 V CA -1.551 60.687 62.300 -0.105 0.000 0.957 147 V CB 0.245 31.957 31.823 -0.186 0.000 1.186 147 V HN 0.717 nan 8.190 nan 0.000 0.471 148 P HA -0.179 nan 4.420 nan 0.000 0.217 148 P C 1.251 178.496 177.300 -0.092 0.000 1.151 148 P CA 1.365 64.394 63.100 -0.118 0.000 0.849 148 P CB 0.375 32.006 31.700 -0.116 0.000 0.787 149 D N -0.992 119.393 120.400 -0.024 0.000 2.158 149 D HA -0.156 4.484 4.640 0.000 0.000 0.197 149 D C 1.880 178.196 176.300 0.026 0.000 0.995 149 D CA 1.418 55.434 54.000 0.026 0.000 0.846 149 D CB -0.667 40.210 40.800 0.129 0.000 0.941 149 D HN 0.045 nan 8.370 nan 0.000 0.456 150 A N -0.417 122.422 122.820 0.032 0.000 2.172 150 A HA 0.041 4.361 4.320 0.000 0.000 0.216 150 A C 0.687 178.291 177.584 0.034 0.000 1.154 150 A CA 0.417 52.483 52.037 0.048 0.000 0.701 150 A CB 0.218 19.256 19.000 0.064 0.000 0.789 150 A HN 0.083 nan 8.150 nan 0.000 0.465 151 V N 0.573 120.482 119.914 -0.008 0.000 2.293 151 V HA 0.200 4.320 4.120 0.000 0.000 0.275 151 V C -1.875 174.169 176.094 -0.084 0.000 1.021 151 V CA -1.035 61.248 62.300 -0.029 0.000 0.815 151 V CB 1.354 33.140 31.823 -0.062 0.000 1.025 151 V HN 0.169 nan 8.190 nan 0.000 0.448 152 P HA -0.069 nan 4.420 nan 0.000 0.216 152 P C 1.740 178.936 177.300 -0.174 0.000 1.153 152 P CA 1.078 64.123 63.100 -0.092 0.000 0.848 152 P CB 0.288 31.954 31.700 -0.057 0.000 0.787 153 S N -1.018 114.513 115.700 -0.280 0.000 2.440 153 S HA -0.039 4.431 4.470 0.000 0.000 0.238 153 S C 0.910 175.244 174.600 -0.444 0.000 1.010 153 S CA 0.656 58.531 58.200 -0.541 0.000 0.972 153 S CB -0.628 61.796 63.200 -1.293 0.000 0.774 153 S HN -0.051 nan 8.310 nan 0.000 0.501 154 V N 2.914 122.650 119.914 -0.296 0.000 2.350 154 V HA 0.196 4.316 4.120 0.000 0.000 0.276 154 V C -1.617 174.369 176.094 -0.180 0.000 1.028 154 V CA -1.613 60.546 62.300 -0.235 0.000 0.860 154 V CB 1.226 32.826 31.823 -0.371 0.000 0.990 154 V HN 0.104 nan 8.190 nan 0.000 0.453 155 P HA -0.115 nan 4.420 nan 0.000 0.216 155 P C 0.528 177.786 177.300 -0.071 0.000 1.153 155 P CA 0.828 63.877 63.100 -0.084 0.000 0.848 155 P CB 0.086 31.752 31.700 -0.057 0.000 0.787 156 K N 0.385 120.738 120.400 -0.079 0.000 2.397 156 K HA 0.026 4.346 4.320 0.000 0.000 0.265 156 K C 0.315 176.884 176.600 -0.052 0.000 0.982 156 K CA 0.449 56.704 56.287 -0.053 0.000 0.931 156 K CB 0.560 33.036 32.500 -0.039 0.000 0.943 156 K HN -0.022 nan 8.250 nan 0.000 0.501 157 K N 0.259 120.653 120.400 -0.011 0.000 2.544 157 K HA 0.040 4.360 4.320 0.000 0.000 0.213 157 K C -0.183 176.441 176.600 0.041 0.000 1.392 157 K CA -0.215 56.084 56.287 0.019 0.000 0.980 157 K CB 0.674 33.196 32.500 0.036 0.000 1.177 157 K HN 0.537 nan 8.250 nan 0.000 0.570 158 K N 3.502 123.922 120.400 0.033 0.000 2.382 158 K HA 0.093 4.413 4.320 0.000 0.000 0.286 158 K C -2.616 174.019 176.600 0.059 0.000 1.062 158 K CA -1.556 54.755 56.287 0.041 0.000 1.000 158 K CB 0.384 32.904 32.500 0.033 0.000 0.954 158 K HN -0.234 nan 8.250 nan 0.000 0.470 159 P HA 0.003 nan 4.420 nan 0.000 0.269 159 P C -1.154 176.219 177.300 0.122 0.000 1.215 159 P CA -0.002 63.168 63.100 0.117 0.000 0.780 159 P CB 0.549 32.307 31.700 0.096 0.000 0.898 160 D N 0.985 121.485 120.400 0.166 0.000 2.233 160 D HA 0.263 4.903 4.640 0.000 0.000 0.240 160 D C -0.537 175.838 176.300 0.126 0.000 1.074 160 D CA -0.073 54.002 54.000 0.125 0.000 0.838 160 D CB 1.310 42.179 40.800 0.114 0.000 1.124 160 D HN -0.028 nan 8.370 nan 0.000 0.475 161 V N 4.320 124.299 119.914 0.108 0.000 2.398 161 V HA 0.514 4.634 4.120 0.000 0.000 0.286 161 V C 0.368 176.523 176.094 0.101 0.000 1.026 161 V CA -0.592 61.784 62.300 0.128 0.000 0.868 161 V CB 1.377 33.278 31.823 0.130 0.000 0.982 161 V HN 0.482 nan 8.190 nan 0.000 0.443 162 M N 2.436 122.100 119.600 0.107 0.000 2.531 162 M HA 0.686 5.166 4.480 0.000 0.000 0.286 162 M C -1.051 175.334 176.300 0.141 0.000 1.232 162 M CA -0.681 54.691 55.300 0.119 0.000 0.877 162 M CB 2.280 34.946 32.600 0.109 0.000 1.726 162 M HN 0.631 nan 8.290 nan 0.000 0.463 163 E N 1.091 121.398 120.200 0.179 0.000 2.197 163 E HA 0.584 4.934 4.350 0.000 0.000 0.281 163 E C -1.261 175.463 176.600 0.207 0.000 0.995 163 E CA -0.202 56.295 56.400 0.162 0.000 0.808 163 E CB 1.405 31.217 29.700 0.187 0.000 1.093 163 E HN 0.747 nan 8.360 nan 0.000 0.394 164 T N 4.326 118.899 114.554 0.032 0.000 2.840 164 T HA 0.263 4.613 4.350 0.000 0.000 0.287 164 T C -0.253 174.116 174.700 -0.552 0.000 0.991 164 T CA -0.664 61.327 62.100 -0.181 0.000 0.964 164 T CB 1.127 70.016 68.868 0.034 0.000 0.954 164 T HN 0.485 nan 8.240 nan 0.000 0.438 165 R N 2.226 121.942 120.500 -1.306 0.000 2.734 165 R HA 0.383 4.723 4.340 0.000 0.000 0.266 165 R C -0.892 175.062 176.300 -0.576 0.000 1.044 165 R CA -0.087 55.408 56.100 -1.007 0.000 1.128 165 R CB 0.296 29.666 30.300 -1.550 0.000 1.010 165 R HN 0.403 nan 8.270 nan 0.000 0.461 166 V N 3.520 123.224 119.914 -0.349 0.000 2.384 166 V HA 0.532 4.652 4.120 0.000 0.000 0.287 166 V C 0.613 176.607 176.094 -0.166 0.000 1.020 166 V CA -0.289 61.892 62.300 -0.199 0.000 0.850 166 V CB 1.371 33.123 31.823 -0.119 0.000 0.987 166 V HN 0.995 nan 8.190 nan 0.000 0.436 167 G N 2.110 110.831 108.800 -0.130 0.000 2.735 167 G HA2 0.926 4.886 3.960 0.000 0.000 0.301 167 G HA3 0.926 4.886 3.960 0.000 0.000 0.301 167 G C -0.112 174.737 174.900 -0.086 0.000 1.279 167 G CA -0.215 44.824 45.100 -0.100 0.000 1.019 167 G HN 1.331 nan 8.290 nan 0.000 0.497 168 G N -1.798 106.955 108.800 -0.079 0.000 2.302 168 G HA2 0.507 4.467 3.960 0.000 0.000 0.264 168 G HA3 0.507 4.467 3.960 0.000 0.000 0.264 168 G C 0.710 175.565 174.900 -0.075 0.000 1.335 168 G CA 0.304 45.350 45.100 -0.091 0.000 0.982 168 G HN 1.556 nan 8.290 nan 0.000 0.473 169 G N 0.232 108.983 108.800 -0.083 0.000 2.272 169 G HA2 0.406 4.366 3.960 0.000 0.000 0.157 169 G HA3 0.406 4.366 3.960 0.000 0.000 0.157 169 G C 1.178 176.051 174.900 -0.046 0.000 1.677 169 G CA 2.057 47.121 45.100 -0.060 0.000 0.982 169 G HN 2.107 nan 8.290 nan 0.000 0.382 170 S N -0.505 115.174 115.700 -0.035 0.000 2.610 170 S HA 0.317 4.787 4.470 0.000 0.000 0.273 170 S C 1.546 176.122 174.600 -0.040 0.000 1.274 170 S CA -0.034 58.154 58.200 -0.020 0.000 1.023 170 S CB 1.672 64.876 63.200 0.006 0.000 0.962 170 S HN 1.247 nan 8.310 nan 0.000 0.523 171 V N 0.147 120.021 119.914 -0.066 0.000 2.332 171 V HA -0.146 3.974 4.120 0.000 0.000 0.248 171 V C 2.149 178.159 176.094 -0.140 0.000 1.055 171 V CA 2.117 64.325 62.300 -0.153 0.000 1.038 171 V CB -1.868 29.767 31.823 -0.313 0.000 0.651 171 V HN 0.833 nan 8.190 nan 0.000 0.450 172 S N 0.375 116.051 115.700 -0.040 0.000 2.368 172 S HA -0.208 4.262 4.470 0.000 0.000 0.225 172 S C 1.804 176.417 174.600 0.022 0.000 1.030 172 S CA 1.819 60.051 58.200 0.053 0.000 0.999 172 S CB -0.585 62.709 63.200 0.156 0.000 0.844 172 S HN 0.725 nan 8.310 nan 0.000 0.459 173 D N 1.216 121.621 120.400 0.008 0.000 2.117 173 D HA -0.092 4.548 4.640 0.000 0.000 0.198 173 D C 2.228 178.534 176.300 0.010 0.000 0.982 173 D CA 1.006 55.008 54.000 0.002 0.000 0.828 173 D CB -0.161 40.629 40.800 -0.018 0.000 0.967 173 D HN 0.525 nan 8.370 nan 0.000 0.464 174 R N 0.914 121.407 120.500 -0.011 0.000 2.148 174 R HA 0.047 4.387 4.340 0.000 0.000 0.223 174 R C 2.453 178.771 176.300 0.029 0.000 1.088 174 R CA 0.445 56.557 56.100 0.021 0.000 0.985 174 R CB -0.723 29.562 30.300 -0.025 0.000 0.880 174 R HN 0.149 nan 8.270 nan 0.000 0.451 175 L N 1.206 122.419 121.223 -0.016 0.000 2.046 175 L HA -0.160 4.180 4.340 0.000 0.000 0.208 175 L C 1.346 178.214 176.870 -0.004 0.000 1.077 175 L CA 1.721 56.545 54.840 -0.026 0.000 0.747 175 L CB -0.279 41.755 42.059 -0.042 0.000 0.896 175 L HN 0.266 nan 8.230 nan 0.000 0.432 176 D N -1.339 119.072 120.400 0.019 0.000 2.144 176 D HA -0.239 4.401 4.640 0.000 0.000 0.200 176 D C 1.885 178.203 176.300 0.030 0.000 0.978 176 D CA 1.343 55.356 54.000 0.022 0.000 0.833 176 D CB -0.125 40.693 40.800 0.031 0.000 0.961 176 D HN 0.492 nan 8.370 nan 0.000 0.470 177 H N 1.160 120.200 119.070 -0.050 0.000 2.353 177 H HA -0.015 4.541 4.556 0.000 0.000 0.300 177 H C 1.888 177.171 175.328 -0.076 0.000 1.090 177 H CA 2.009 58.021 56.048 -0.061 0.000 1.327 177 H CB -0.147 29.575 29.762 -0.067 0.000 1.383 177 H HN 0.050 nan 8.280 nan 0.000 0.508 178 A N 0.674 123.424 122.820 -0.116 0.000 1.858 178 A HA -0.119 4.201 4.320 0.000 0.000 0.216 178 A C 2.601 180.076 177.584 -0.181 0.000 1.190 178 A CA 1.608 53.533 52.037 -0.187 0.000 0.617 178 A CB -1.046 17.890 19.000 -0.107 0.000 0.827 178 A HN 0.473 nan 8.150 nan 0.000 0.443 179 L N -0.332 120.825 121.223 -0.111 0.000 2.079 179 L HA -0.238 4.102 4.340 0.000 0.000 0.210 179 L C 2.202 179.009 176.870 -0.105 0.000 1.081 179 L CA 1.483 56.271 54.840 -0.087 0.000 0.752 179 L CB -0.731 41.302 42.059 -0.044 0.000 0.896 179 L HN 0.421 nan 8.230 nan 0.000 0.433 180 D N 0.371 120.696 120.400 -0.125 0.000 2.088 180 D HA -0.196 4.444 4.640 0.000 0.000 0.191 180 D C 2.229 178.434 176.300 -0.158 0.000 0.992 180 D CA 1.548 55.474 54.000 -0.122 0.000 0.831 180 D CB -0.201 40.528 40.800 -0.119 0.000 0.973 180 D HN 0.300 nan 8.370 nan 0.000 0.447 181 I N 1.107 121.527 120.570 -0.250 0.000 2.068 181 I HA -0.313 3.857 4.170 0.000 0.000 0.238 181 I C 2.637 178.642 176.117 -0.187 0.000 1.046 181 I CA 1.007 62.159 61.300 -0.247 0.000 1.306 181 I CB -0.728 37.057 38.000 -0.358 0.000 1.023 181 I HN -0.110 nan 8.210 nan 0.000 0.399 182 V N 0.968 120.765 119.914 -0.195 0.000 2.218 182 V HA -0.345 3.775 4.120 0.000 0.000 0.251 182 V C 2.582 178.605 176.094 -0.118 0.000 1.057 182 V CA 2.325 64.526 62.300 -0.164 0.000 1.022 182 V CB -0.917 30.810 31.823 -0.159 0.000 0.645 182 V HN 0.453 nan 8.190 nan 0.000 0.451 183 E N 0.196 120.342 120.200 -0.091 0.000 2.086 183 E HA -0.255 4.095 4.350 0.000 0.000 0.200 183 E C 1.879 178.440 176.600 -0.066 0.000 1.012 183 E CA 1.716 58.079 56.400 -0.062 0.000 0.812 183 E CB -0.830 28.843 29.700 -0.044 0.000 0.743 183 E HN 0.704 nan 8.360 nan 0.000 0.453 184 D N -0.521 119.838 120.400 -0.068 0.000 2.242 184 D HA -0.182 4.458 4.640 0.000 0.000 0.193 184 D C 1.679 177.946 176.300 -0.054 0.000 1.005 184 D CA 2.268 56.236 54.000 -0.053 0.000 0.856 184 D CB -0.184 40.587 40.800 -0.049 0.000 1.001 184 D HN 0.458 nan 8.370 nan 0.000 0.452 185 G N -2.956 105.810 108.800 -0.057 0.000 4.225 185 G HA2 0.292 4.252 3.960 0.000 0.000 0.177 185 G HA3 0.292 4.252 3.960 0.000 0.000 0.177 185 G C 0.990 175.870 174.900 -0.033 0.000 0.949 185 G CA 0.620 45.688 45.100 -0.054 0.000 0.796 185 G HN 0.635 nan 8.290 nan 0.000 0.504 186 G N 0.302 109.075 108.800 -0.045 0.000 2.199 186 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 186 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 186 G C 0.164 175.112 174.900 0.080 0.000 0.982 186 G CA 0.712 45.783 45.100 -0.050 0.000 0.632 186 G HN 0.848 nan 8.290 nan 0.000 0.529 187 E N 2.001 122.264 120.200 0.104 0.000 2.406 187 E HA 0.342 4.692 4.350 0.000 0.000 0.258 187 E C 0.572 177.323 176.600 0.252 0.000 1.043 187 E CA -0.086 56.419 56.400 0.175 0.000 0.929 187 E CB 0.093 29.849 29.700 0.093 0.000 0.969 187 E HN 0.670 nan 8.360 nan 0.000 0.462 188 H N 1.608 120.715 119.070 0.062 0.000 2.985 188 H HA 0.789 5.345 4.556 0.000 0.000 0.360 188 H C -1.373 174.056 175.328 0.169 0.000 1.221 188 H CA -1.043 55.055 56.048 0.083 0.000 1.121 188 H CB 1.037 30.850 29.762 0.084 0.000 1.854 188 H HN 0.411 nan 8.280 nan 0.000 0.551 189 A N 0.844 123.661 122.820 -0.005 0.000 2.437 189 A HA 0.468 4.788 4.320 0.000 0.000 0.288 189 A C 1.129 178.242 177.584 -0.785 0.000 1.201 189 A CA -0.445 51.432 52.037 -0.266 0.000 0.795 189 A CB 1.510 20.415 19.000 -0.159 0.000 1.359 189 A HN 0.747 nan 8.150 nan 0.000 0.435 190 M N 0.623 119.572 119.600 -1.085 0.000 2.159 190 M HA -0.140 4.340 4.480 0.000 0.000 0.263 190 M C 1.309 177.356 176.300 -0.422 0.000 1.063 190 M CA 2.087 56.782 55.300 -1.008 0.000 1.110 190 M CB -0.537 31.650 32.600 -0.689 0.000 1.374 190 M HN 0.753 nan 8.290 nan 0.000 0.411 191 N N 0.767 119.284 118.700 -0.305 0.000 2.069 191 N HA -0.183 4.557 4.740 0.000 0.000 0.191 191 N C 1.147 176.568 175.510 -0.148 0.000 1.031 191 N CA 1.869 54.811 53.050 -0.181 0.000 0.852 191 N CB -0.914 37.487 38.487 -0.142 0.000 1.018 191 N HN 0.468 nan 8.380 nan 0.000 0.423 192 D N 0.502 120.816 120.400 -0.143 0.000 2.315 192 D HA -0.081 4.559 4.640 0.000 0.000 0.211 192 D C 1.798 178.027 176.300 -0.118 0.000 0.977 192 D CA 0.696 54.643 54.000 -0.087 0.000 0.894 192 D CB 0.109 40.898 40.800 -0.017 0.000 0.910 192 D HN 0.448 nan 8.370 nan 0.000 0.490 193 I N -1.950 118.501 120.570 -0.198 0.000 3.673 193 I HA 0.052 4.222 4.170 0.000 0.000 0.281 193 I C 0.219 176.003 176.117 -0.556 0.000 1.182 193 I CA 0.090 61.166 61.300 -0.375 0.000 1.391 193 I CB 0.406 38.158 38.000 -0.414 0.000 1.383 193 I HN -0.247 nan 8.210 nan 0.000 0.456 194 F N 0.673 120.528 119.950 -0.158 0.000 2.523 194 F HA 0.606 5.133 4.527 0.000 0.000 0.329 194 F C 0.190 175.897 175.800 -0.155 0.000 1.061 194 F CA -0.791 57.120 58.000 -0.147 0.000 0.967 194 F CB 1.271 40.157 39.000 -0.190 0.000 1.218 194 F HN -0.205 nan 8.300 nan 0.000 0.480 195 R N 1.269 121.815 120.500 0.077 0.000 2.599 195 R HA 0.790 5.130 4.340 0.000 0.000 0.295 195 R C -1.043 175.241 176.300 -0.026 0.000 0.963 195 R CA -0.723 55.371 56.100 -0.009 0.000 0.883 195 R CB 1.542 31.826 30.300 -0.028 0.000 1.171 195 R HN 0.835 nan 8.270 nan 0.000 0.450 196 A N 2.280 125.064 122.820 -0.060 0.000 2.587 196 A HA 0.375 4.695 4.320 0.000 0.000 0.235 196 A C 1.275 178.809 177.584 -0.084 0.000 1.044 196 A CA 1.130 53.121 52.037 -0.077 0.000 0.754 196 A CB -0.572 18.386 19.000 -0.070 0.000 0.968 196 A HN 1.449 nan 8.150 nan 0.000 0.509 197 G N 1.560 110.288 108.800 -0.121 0.000 2.213 197 G HA2 -0.180 3.780 3.960 0.000 0.000 0.226 197 G HA3 -0.180 3.780 3.960 0.000 0.000 0.226 197 G C 0.096 174.832 174.900 -0.273 0.000 0.992 197 G CA 0.375 45.373 45.100 -0.170 0.000 0.632 197 G HN 0.868 nan 8.290 nan 0.000 0.511 198 E N -0.605 119.481 120.200 -0.189 0.000 2.342 198 E HA 0.549 4.899 4.350 0.000 0.000 0.257 198 E C -0.692 175.750 176.600 -0.264 0.000 1.150 198 E CA -0.631 55.672 56.400 -0.162 0.000 0.926 198 E CB 0.710 30.435 29.700 0.041 0.000 1.074 198 E HN 0.343 nan 8.360 nan 0.000 0.449 199 Y N 0.026 120.377 120.300 0.085 0.000 2.330 199 Y HA 0.481 5.031 4.550 0.000 0.000 0.336 199 Y C 0.167 176.137 175.900 0.117 0.000 1.036 199 Y CA -0.701 57.445 58.100 0.077 0.000 1.125 199 Y CB 1.644 40.140 38.460 0.061 0.000 1.194 199 Y HN 0.450 nan 8.280 nan 0.000 0.469 200 A N 2.492 125.458 122.820 0.242 0.000 2.384 200 A HA 0.642 4.962 4.320 0.000 0.000 0.312 200 A C -1.368 176.331 177.584 0.192 0.000 1.113 200 A CA -0.915 51.248 52.037 0.210 0.000 0.779 200 A CB 1.022 20.043 19.000 0.036 0.000 1.307 200 A HN 0.634 nan 8.150 nan 0.000 0.436 201 D N 0.853 121.359 120.400 0.177 0.000 2.193 201 D HA 0.492 5.132 4.640 0.000 0.000 0.244 201 D C -0.586 175.830 176.300 0.193 0.000 1.064 201 D CA 0.095 54.185 54.000 0.151 0.000 0.845 201 D CB 1.764 42.630 40.800 0.110 0.000 1.148 201 D HN 0.173 nan 8.370 nan 0.000 0.464 202 V N 1.103 121.082 119.914 0.108 0.000 2.483 202 V HA 0.781 4.901 4.120 0.000 0.000 0.295 202 V C 0.139 176.209 176.094 -0.039 0.000 1.035 202 V CA -0.808 61.479 62.300 -0.022 0.000 0.896 202 V CB 1.582 33.323 31.823 -0.138 0.000 0.986 202 V HN 0.687 nan 8.190 nan 0.000 0.447 203 A N 2.813 125.531 122.820 -0.170 0.000 2.386 203 A HA 1.027 5.347 4.320 0.000 0.000 0.311 203 A C -0.025 177.369 177.584 -0.317 0.000 1.068 203 A CA -0.047 51.813 52.037 -0.294 0.000 0.743 203 A CB 1.925 20.520 19.000 -0.676 0.000 1.258 203 A HN 1.402 nan 8.150 nan 0.000 0.429 204 G N -0.648 108.001 108.800 -0.252 0.000 2.601 204 G HA2 0.532 4.492 3.960 0.000 0.000 0.291 204 G HA3 0.532 4.492 3.960 0.000 0.000 0.291 204 G C -1.724 173.054 174.900 -0.204 0.000 1.456 204 G CA -0.443 44.517 45.100 -0.233 0.000 0.804 204 G HN 0.995 nan 8.290 nan 0.000 0.499 205 V N 2.053 121.834 119.914 -0.222 0.000 2.385 205 V HA 0.429 4.549 4.120 0.000 0.000 0.269 205 V C 1.260 177.232 176.094 -0.203 0.000 1.043 205 V CA -0.031 62.102 62.300 -0.278 0.000 0.906 205 V CB 0.678 32.219 31.823 -0.469 0.000 0.995 205 V HN 1.119 nan 8.190 nan 0.000 0.467 206 T N 3.319 117.778 114.554 -0.159 0.000 2.788 206 T HA 0.105 4.455 4.350 0.000 0.000 0.333 206 T C 0.156 174.823 174.700 -0.054 0.000 1.090 206 T CA -0.440 61.599 62.100 -0.101 0.000 1.094 206 T CB 0.191 69.005 68.868 -0.090 0.000 0.999 206 T HN 0.595 nan 8.240 nan 0.000 0.549 207 K N 1.146 121.526 120.400 -0.034 0.000 2.412 207 K HA 0.367 4.687 4.320 0.000 0.000 0.281 207 K C 0.911 177.508 176.600 -0.005 0.000 1.027 207 K CA -0.184 56.104 56.287 0.001 0.000 0.989 207 K CB 0.313 32.804 32.500 -0.016 0.000 0.935 207 K HN 0.796 nan 8.250 nan 0.000 0.475 208 G N 2.005 110.827 108.800 0.037 0.000 2.432 208 G HA2 0.112 4.072 3.960 0.000 0.000 0.257 208 G HA3 0.112 4.072 3.960 0.000 0.000 0.257 208 G C -0.084 174.782 174.900 -0.056 0.000 1.238 208 G CA -0.470 44.620 45.100 -0.017 0.000 0.838 208 G HN 0.625 nan 8.290 nan 0.000 0.547 209 K N 1.223 121.578 120.400 -0.074 0.000 2.533 209 K HA 0.325 4.645 4.320 0.000 0.000 0.202 209 K C 1.288 177.855 176.600 -0.054 0.000 1.096 209 K CA 0.135 56.387 56.287 -0.059 0.000 1.056 209 K CB 1.009 33.475 32.500 -0.056 0.000 0.890 209 K HN 0.953 nan 8.250 nan 0.000 0.552 210 G N 1.903 110.663 108.800 -0.066 0.000 2.582 210 G HA2 -0.379 3.581 3.960 0.000 0.000 0.288 210 G HA3 -0.379 3.581 3.960 0.000 0.000 0.288 210 G C 0.073 174.957 174.900 -0.028 0.000 1.247 210 G CA 0.335 45.404 45.100 -0.052 0.000 0.972 210 G HN 0.337 nan 8.290 nan 0.000 0.557 211 T N -1.204 113.342 114.554 -0.013 0.000 2.856 211 T HA 0.655 5.005 4.350 0.000 0.000 0.292 211 T C -0.209 174.494 174.700 0.005 0.000 0.980 211 T CA 0.059 62.162 62.100 0.005 0.000 1.091 211 T CB 1.786 70.663 68.868 0.014 0.000 0.936 211 T HN 0.757 nan 8.240 nan 0.000 0.503 212 Q N 1.544 121.352 119.800 0.014 0.000 2.456 212 Q HA 0.594 4.934 4.340 0.000 0.000 0.283 212 Q C 0.203 176.229 176.000 0.043 0.000 1.084 212 Q CA -0.779 55.033 55.803 0.014 0.000 0.801 212 Q CB 2.233 30.966 28.738 -0.008 0.000 1.434 212 Q HN 1.004 nan 8.270 nan 0.000 0.419 213 G N 0.601 109.432 108.800 0.052 0.000 2.547 213 G HA2 0.378 4.338 3.960 0.000 0.000 0.291 213 G HA3 0.378 4.338 3.960 0.000 0.000 0.291 213 G C -1.803 173.175 174.900 0.130 0.000 1.211 213 G CA -1.144 44.008 45.100 0.087 0.000 0.950 213 G HN 0.310 nan 8.290 nan 0.000 0.504 214 P HA -0.129 nan 4.420 nan 0.000 0.216 214 P C 2.049 179.481 177.300 0.221 0.000 1.150 214 P CA 0.619 63.894 63.100 0.291 0.000 0.843 214 P CB 0.072 31.893 31.700 0.202 0.000 0.787 215 V N 0.380 120.374 119.914 0.133 0.000 2.255 215 V HA -0.269 3.851 4.120 0.000 0.000 0.247 215 V C 2.568 178.706 176.094 0.074 0.000 1.051 215 V CA 2.180 64.539 62.300 0.098 0.000 1.018 215 V CB -0.998 30.867 31.823 0.070 0.000 0.641 215 V HN 0.160 nan 8.190 nan 0.000 0.445 216 K N -0.165 120.264 120.400 0.049 0.000 2.076 216 K HA -0.130 4.190 4.320 0.000 0.000 0.204 216 K C 2.428 179.007 176.600 -0.035 0.000 1.051 216 K CA 1.146 57.438 56.287 0.008 0.000 0.949 216 K CB -0.117 32.382 32.500 -0.001 0.000 0.726 216 K HN 0.239 nan 8.250 nan 0.000 0.443 217 R N -0.958 119.514 120.500 -0.048 0.000 2.090 217 R HA -0.106 4.234 4.340 0.000 0.000 0.228 217 R C 0.834 176.876 176.300 -0.430 0.000 1.110 217 R CA 1.675 57.634 56.100 -0.235 0.000 0.973 217 R CB 0.022 30.188 30.300 -0.222 0.000 0.869 217 R HN 0.315 nan 8.270 nan 0.000 0.440 218 W N -1.418 119.888 121.300 0.010 0.000 2.871 218 W HA 0.357 5.017 4.660 0.000 0.000 0.340 218 W C 0.707 177.228 176.519 0.002 0.000 1.058 218 W CA 0.256 57.604 57.345 0.005 0.000 1.633 218 W CB 0.925 30.391 29.460 0.010 0.000 1.067 218 W HN 0.254 nan 8.180 nan 0.000 0.554 219 G N 1.778 110.679 108.800 0.168 0.000 2.198 219 G HA2 -0.214 3.746 3.960 0.000 0.000 0.257 219 G HA3 -0.214 3.746 3.960 0.000 0.000 0.257 219 G C 0.030 174.998 174.900 0.115 0.000 1.042 219 G CA 0.068 45.234 45.100 0.110 0.000 0.791 219 G HN 0.369 nan 8.290 nan 0.000 0.502 220 V N -2.863 117.131 119.914 0.132 0.000 2.953 220 V HA 0.678 4.798 4.120 0.000 0.000 0.304 220 V C 0.807 176.942 176.094 0.068 0.000 1.073 220 V CA -0.919 61.436 62.300 0.092 0.000 1.064 220 V CB 1.086 32.960 31.823 0.085 0.000 1.047 220 V HN 0.459 nan 8.190 nan 0.000 0.478 221 Q N 1.219 121.049 119.800 0.050 0.000 2.492 221 Q HA 0.308 4.648 4.340 0.000 0.000 0.238 221 Q C -0.360 175.672 176.000 0.052 0.000 1.045 221 Q CA -0.222 55.609 55.803 0.046 0.000 0.934 221 Q CB 0.655 29.415 28.738 0.036 0.000 1.276 221 Q HN 0.693 nan 8.270 nan 0.000 0.521 222 K N 1.131 121.564 120.400 0.054 0.000 2.090 222 K HA 0.337 4.657 4.320 0.000 0.000 0.249 222 K C -0.110 176.532 176.600 0.070 0.000 0.995 222 K CA -0.805 55.520 56.287 0.063 0.000 0.914 222 K CB 0.801 33.337 32.500 0.059 0.000 1.057 222 K HN 0.355 nan 8.250 nan 0.000 0.462 223 R N 1.558 122.112 120.500 0.091 0.000 2.679 223 R HA 0.095 4.435 4.340 0.000 0.000 0.268 223 R C 0.022 176.393 176.300 0.118 0.000 1.044 223 R CA 0.045 56.212 56.100 0.111 0.000 1.105 223 R CB 0.279 30.674 30.300 0.158 0.000 0.989 223 R HN 0.314 nan 8.270 nan 0.000 0.447 224 K N 0.893 121.382 120.400 0.148 0.000 2.203 224 K HA 0.353 4.673 4.320 0.000 0.000 0.251 224 K C 0.773 177.430 176.600 0.096 0.000 0.944 224 K CA -0.041 56.317 56.287 0.117 0.000 0.829 224 K CB 1.746 34.308 32.500 0.104 0.000 1.125 224 K HN 0.790 nan 8.250 nan 0.000 0.430 225 G N 2.543 111.365 108.800 0.037 0.000 2.651 225 G HA2 -0.436 3.524 3.960 0.000 0.000 0.315 225 G HA3 -0.436 3.524 3.960 0.000 0.000 0.315 225 G C 1.044 175.912 174.900 -0.053 0.000 1.258 225 G CA 0.989 46.079 45.100 -0.017 0.000 1.002 225 G HN 0.674 nan 8.290 nan 0.000 0.551 226 K N -0.169 120.135 120.400 -0.160 0.000 2.147 226 K HA -0.127 4.193 4.320 0.000 0.000 0.205 226 K C 2.229 178.749 176.600 -0.133 0.000 1.049 226 K CA 1.696 57.881 56.287 -0.169 0.000 0.936 226 K CB -0.263 32.093 32.500 -0.240 0.000 0.722 226 K HN 0.647 nan 8.250 nan 0.000 0.446 227 H N -0.620 118.475 119.070 0.041 0.000 2.543 227 H HA -0.033 4.523 4.556 0.000 0.000 0.286 227 H C 1.470 176.857 175.328 0.097 0.000 1.037 227 H CA 1.130 57.211 56.048 0.054 0.000 1.250 227 H CB 0.100 29.876 29.762 0.023 0.000 1.373 227 H HN 0.316 nan 8.280 nan 0.000 0.580 228 A N 0.546 123.460 122.820 0.156 0.000 2.275 228 A HA 0.072 4.393 4.320 0.000 0.000 0.212 228 A C 2.048 179.699 177.584 0.111 0.000 1.201 228 A CA 0.012 52.131 52.037 0.136 0.000 0.843 228 A CB 0.123 19.178 19.000 0.092 0.000 0.873 228 A HN 0.215 nan 8.150 nan 0.000 0.492 229 R N -0.790 119.771 120.500 0.102 0.000 2.437 229 R HA 0.109 4.449 4.340 0.000 0.000 0.257 229 R C 0.819 177.180 176.300 0.101 0.000 0.927 229 R CA -0.018 56.127 56.100 0.076 0.000 1.078 229 R CB 0.288 30.613 30.300 0.042 0.000 1.161 229 R HN 0.335 nan 8.270 nan 0.000 0.529 230 Q N -0.456 119.458 119.800 0.190 0.000 2.424 230 Q HA 0.160 4.500 4.340 0.000 0.000 0.204 230 Q C 1.140 177.284 176.000 0.239 0.000 0.933 230 Q CA 1.025 56.987 55.803 0.264 0.000 0.929 230 Q CB 1.207 30.172 28.738 0.378 0.000 1.037 230 Q HN 0.510 nan 8.270 nan 0.000 0.511 231 G N -1.313 107.549 108.800 0.102 0.000 2.425 231 G HA2 -0.106 3.854 3.960 0.000 0.000 0.177 231 G HA3 -0.106 3.854 3.960 0.000 0.000 0.177 231 G C -0.637 173.966 174.900 -0.496 0.000 0.999 231 G CA -0.721 44.170 45.100 -0.348 0.000 0.723 231 G HN 0.110 nan 8.290 nan 0.000 0.491 232 W N 0.551 121.867 121.300 0.025 0.000 2.538 232 W HA 0.660 5.320 4.660 0.000 0.000 0.322 232 W C 0.514 177.052 176.519 0.032 0.000 1.028 232 W CA -0.724 56.635 57.345 0.024 0.000 1.228 232 W CB 1.300 30.773 29.460 0.022 0.000 1.356 232 W HN 0.045 nan 8.180 nan 0.000 0.452 233 R N 0.805 121.415 120.500 0.183 0.000 2.320 233 R HA 0.162 4.502 4.340 0.000 0.000 0.193 233 R C 0.989 177.358 176.300 0.116 0.000 0.885 233 R CA 0.238 56.415 56.100 0.128 0.000 1.085 233 R CB 0.632 30.974 30.300 0.070 0.000 1.253 233 R HN 0.234 nan 8.270 nan 0.000 0.636 234 R N 1.065 121.628 120.500 0.106 0.000 2.748 234 R HA 0.311 4.651 4.340 0.000 0.000 0.395 234 R C -0.565 175.800 176.300 0.107 0.000 1.128 234 R CA -0.143 56.012 56.100 0.092 0.000 1.042 234 R CB 0.970 31.309 30.300 0.066 0.000 1.392 234 R HN -0.128 nan 8.270 nan 0.000 0.582 235 R N 1.147 121.734 120.500 0.145 0.000 2.670 235 R HA 0.427 4.767 4.340 0.000 0.000 0.289 235 R C 0.324 176.684 176.300 0.100 0.000 0.965 235 R CA -0.845 55.345 56.100 0.150 0.000 0.899 235 R CB 1.977 32.437 30.300 0.266 0.000 1.173 235 R HN 0.132 nan 8.270 nan 0.000 0.456 236 I N -1.052 119.554 120.570 0.059 0.000 3.004 236 I HA 0.233 4.403 4.170 0.000 0.000 0.287 236 I C 1.317 177.416 176.117 -0.030 0.000 1.144 236 I CA -0.075 61.231 61.300 0.011 0.000 1.353 236 I CB 0.664 38.659 38.000 -0.008 0.000 1.417 236 I HN 0.684 nan 8.210 nan 0.000 0.602 237 G N 3.198 111.959 108.800 -0.065 0.000 2.480 237 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 237 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 237 G C 0.488 175.319 174.900 -0.114 0.000 1.200 237 G CA 1.081 46.112 45.100 -0.115 0.000 0.782 237 G HN 1.002 nan 8.290 nan 0.000 0.554 238 N N -1.668 116.982 118.700 -0.083 0.000 2.823 238 N HA 0.211 4.951 4.740 0.000 0.000 0.251 238 N C -0.077 175.396 175.510 -0.062 0.000 1.392 238 N CA -0.723 52.281 53.050 -0.077 0.000 0.864 238 N CB 0.951 39.389 38.487 -0.082 0.000 1.481 238 N HN 0.006 nan 8.380 nan 0.000 0.508 239 L N -0.149 121.039 121.223 -0.058 0.000 2.611 239 L HA 0.383 4.723 4.340 0.000 0.000 0.229 239 L C 0.988 177.827 176.870 -0.052 0.000 1.137 239 L CA 0.303 55.111 54.840 -0.054 0.000 0.901 239 L CB -0.743 41.289 42.059 -0.045 0.000 1.098 239 L HN 0.939 nan 8.230 nan 0.000 0.456 240 G N -0.001 108.770 108.800 -0.048 0.000 2.359 240 G HA2 0.050 4.010 3.960 0.000 0.000 0.314 240 G HA3 0.050 4.010 3.960 0.000 0.000 0.314 240 G C -3.048 171.844 174.900 -0.014 0.000 1.364 240 G CA -0.944 44.137 45.100 -0.032 0.000 0.978 240 G HN -0.159 nan 8.290 nan 0.000 0.615 241 P HA 0.149 nan 4.420 nan 0.000 0.277 241 P C 0.511 177.883 177.300 0.121 0.000 1.276 241 P CA -0.441 62.699 63.100 0.066 0.000 0.788 241 P CB 0.853 32.592 31.700 0.066 0.000 1.114 242 W N 0.517 121.801 121.300 -0.026 0.000 2.358 242 W HA -0.039 4.621 4.660 0.000 0.000 0.303 242 W C -0.218 176.290 176.519 -0.019 0.000 1.208 242 W CA 1.314 58.646 57.345 -0.021 0.000 1.274 242 W CB -0.373 29.075 29.460 -0.020 0.000 1.138 242 W HN 0.288 nan 8.180 nan 0.000 0.515 243 N N 0.424 119.300 118.700 0.293 0.000 2.249 243 N HA 0.208 4.948 4.740 0.000 0.000 0.296 243 N C -2.602 172.959 175.510 0.084 0.000 1.051 243 N CA -1.186 51.961 53.050 0.161 0.000 0.815 243 N CB 1.892 40.438 38.487 0.099 0.000 1.487 243 N HN -0.223 nan 8.380 nan 0.000 0.475 244 P HA 0.090 nan 4.420 nan 0.000 0.268 244 P C -0.296 177.044 177.300 0.066 0.000 1.204 244 P CA -0.069 63.064 63.100 0.054 0.000 0.768 244 P CB 0.504 32.220 31.700 0.028 0.000 0.842 245 S N 3.695 119.442 115.700 0.079 0.000 4.085 245 S HA 0.111 4.581 4.470 0.000 0.000 0.189 245 S C 0.699 175.314 174.600 0.026 0.000 1.392 245 S CA -0.365 57.875 58.200 0.067 0.000 0.972 245 S CB -0.962 62.293 63.200 0.091 0.000 1.482 245 S HN 0.522 nan 8.310 nan 0.000 0.446 246 R N -1.817 118.690 120.500 0.013 0.000 2.712 246 R HA 0.470 4.810 4.340 0.000 0.000 0.272 246 R C -1.987 174.307 176.300 -0.010 0.000 1.032 246 R CA -0.983 55.117 56.100 -0.001 0.000 0.874 246 R CB 0.553 30.856 30.300 0.004 0.000 1.256 246 R HN -0.002 nan 8.270 nan 0.000 0.468 247 V N 2.212 122.116 119.914 -0.017 0.000 2.406 247 V HA 0.370 4.490 4.120 0.000 0.000 0.272 247 V C 0.617 176.695 176.094 -0.027 0.000 1.043 247 V CA -0.575 61.709 62.300 -0.026 0.000 0.915 247 V CB 1.088 32.895 31.823 -0.027 0.000 0.988 247 V HN 0.543 nan 8.190 nan 0.000 0.466 248 R N 2.508 122.986 120.500 -0.036 0.000 2.539 248 R HA 0.159 4.499 4.340 0.000 0.000 0.275 248 R C 1.444 177.711 176.300 -0.056 0.000 1.077 248 R CA 0.311 56.387 56.100 -0.040 0.000 1.097 248 R CB 0.885 31.159 30.300 -0.044 0.000 1.018 248 R HN 0.897 nan 8.270 nan 0.000 0.483 249 S N -0.364 115.308 115.700 -0.046 0.000 2.547 249 S HA -0.114 4.356 4.470 0.000 0.000 0.235 249 S C 1.514 176.052 174.600 -0.103 0.000 0.980 249 S CA 1.185 59.355 58.200 -0.051 0.000 0.941 249 S CB -0.225 62.964 63.200 -0.019 0.000 0.763 249 S HN 0.805 nan 8.310 nan 0.000 0.532 250 T N -0.009 114.474 114.554 -0.119 0.000 3.100 250 T HA 0.207 4.557 4.350 0.000 0.000 0.253 250 T C 0.672 175.207 174.700 -0.274 0.000 1.118 250 T CA 0.214 62.208 62.100 -0.177 0.000 1.058 250 T CB -0.717 68.082 68.868 -0.115 0.000 0.953 250 T HN 0.513 nan 8.240 nan 0.000 0.515 251 V N 1.294 121.065 119.914 -0.238 0.000 2.498 251 V HA 0.490 4.610 4.120 0.000 0.000 0.279 251 V C -2.576 173.273 176.094 -0.408 0.000 1.048 251 V CA -2.660 59.482 62.300 -0.263 0.000 0.967 251 V CB 0.708 32.439 31.823 -0.154 0.000 0.988 251 V HN 0.081 nan 8.190 nan 0.000 0.473 252 P HA 0.186 nan 4.420 nan 0.000 0.261 252 P C -0.741 176.392 177.300 -0.279 0.000 1.203 252 P CA 0.418 63.062 63.100 -0.760 0.000 0.767 252 P CB 0.398 31.810 31.700 -0.480 0.000 0.785 253 Q N 0.695 120.422 119.800 -0.121 0.000 2.528 253 Q HA 0.271 4.611 4.340 0.000 0.000 0.289 253 Q C -0.059 176.107 176.000 0.277 0.000 1.091 253 Q CA -1.036 54.824 55.803 0.095 0.000 0.797 253 Q CB 1.780 30.548 28.738 0.049 0.000 1.466 253 Q HN 0.470 nan 8.270 nan 0.000 0.436 254 Q N 0.224 120.135 119.800 0.184 0.000 2.584 254 Q HA 0.399 4.739 4.340 0.000 0.000 0.235 254 Q C -0.313 175.784 176.000 0.162 0.000 1.079 254 Q CA 1.031 56.932 55.803 0.164 0.000 0.977 254 Q CB 0.536 29.335 28.738 0.102 0.000 1.293 254 Q HN 0.806 nan 8.270 nan 0.000 0.553 255 G N 1.079 109.950 108.800 0.119 0.000 2.356 255 G HA2 -0.059 3.901 3.960 0.000 0.000 0.288 255 G HA3 -0.059 3.901 3.960 0.000 0.000 0.288 255 G C -1.532 173.415 174.900 0.077 0.000 1.302 255 G CA -0.826 44.337 45.100 0.105 0.000 0.887 255 G HN 0.540 nan 8.290 nan 0.000 0.521 256 Q N 0.918 120.771 119.800 0.088 0.000 2.274 256 Q HA 0.435 4.775 4.340 0.000 0.000 0.280 256 Q C 0.305 176.366 176.000 0.102 0.000 1.047 256 Q CA 0.946 56.797 55.803 0.081 0.000 0.907 256 Q CB 0.686 29.497 28.738 0.121 0.000 1.171 256 Q HN 0.987 nan 8.270 nan 0.000 0.381 257 T N -0.079 114.482 114.554 0.010 0.000 2.879 257 T HA 0.734 5.084 4.350 0.000 0.000 0.290 257 T C 0.074 174.670 174.700 -0.174 0.000 0.993 257 T CA 0.131 62.226 62.100 -0.009 0.000 0.975 257 T CB 1.669 70.507 68.868 -0.051 0.000 0.981 257 T HN 0.821 nan 8.240 nan 0.000 0.439 258 G N 2.033 110.584 108.800 -0.416 0.000 2.655 258 G HA2 0.204 4.164 3.960 0.000 0.000 0.680 258 G HA3 0.204 4.164 3.960 0.000 0.000 0.680 258 G C -0.362 174.140 174.900 -0.663 0.000 1.302 258 G CA -0.064 44.773 45.100 -0.438 0.000 0.872 258 G HN 2.062 nan 8.290 nan 0.000 0.540 259 Y N 0.121 120.156 120.300 -0.442 0.000 3.168 259 Y HA -0.220 4.330 4.550 0.000 0.000 0.207 259 Y C 0.545 176.271 175.900 -0.290 0.000 1.280 259 Y CA 1.831 59.753 58.100 -0.297 0.000 1.235 259 Y CB -1.723 36.610 38.460 -0.212 0.000 1.370 259 Y HN 0.882 nan 8.280 nan 0.000 0.537 260 H N -0.494 118.496 119.070 -0.132 0.000 2.679 260 H HA 0.443 4.999 4.556 0.000 0.000 0.367 260 H C -0.184 175.045 175.328 -0.167 0.000 1.162 260 H CA -0.814 55.159 56.048 -0.126 0.000 1.181 260 H CB 1.231 30.958 29.762 -0.059 0.000 1.693 260 H HN 0.373 nan 8.280 nan 0.000 0.538 261 Q N 2.450 122.240 119.800 -0.016 0.000 2.327 261 Q HA 0.256 4.596 4.340 0.000 0.000 0.254 261 Q C -0.707 175.284 176.000 -0.015 0.000 0.952 261 Q CA -0.524 55.229 55.803 -0.083 0.000 0.884 261 Q CB 0.580 29.249 28.738 -0.114 0.000 1.224 261 Q HN 0.495 nan 8.270 nan 0.000 0.422 262 R N 2.340 122.811 120.500 -0.048 0.000 2.651 262 R HA 0.415 4.755 4.340 0.000 0.000 0.278 262 R C -1.377 174.901 176.300 -0.036 0.000 1.010 262 R CA -0.673 55.435 56.100 0.013 0.000 0.896 262 R CB 2.389 32.696 30.300 0.012 0.000 1.211 262 R HN 0.643 nan 8.270 nan 0.000 0.456 263 T N 1.789 116.352 114.554 0.015 0.000 2.809 263 T HA 0.224 4.574 4.350 0.000 0.000 0.296 263 T C -0.400 174.331 174.700 0.052 0.000 1.015 263 T CA -0.478 61.632 62.100 0.016 0.000 0.954 263 T CB 1.196 70.089 68.868 0.041 0.000 0.950 263 T HN 0.369 nan 8.240 nan 0.000 0.450 264 E N 3.474 123.695 120.200 0.036 0.000 2.130 264 E HA 0.387 4.737 4.350 0.000 0.000 0.284 264 E C -0.481 176.153 176.600 0.057 0.000 1.018 264 E CA -0.693 55.731 56.400 0.040 0.000 0.817 264 E CB 0.352 30.060 29.700 0.013 0.000 1.078 264 E HN 0.271 nan 8.360 nan 0.000 0.396 265 L N 3.833 125.087 121.223 0.052 0.000 2.466 265 L HA 0.169 4.509 4.340 0.000 0.000 0.257 265 L C 0.357 177.255 176.870 0.046 0.000 1.189 265 L CA 0.026 54.894 54.840 0.048 0.000 0.813 265 L CB 0.132 42.205 42.059 0.024 0.000 1.118 265 L HN 0.646 nan 8.230 nan 0.000 0.471 266 N N 0.478 119.208 118.700 0.050 0.000 2.686 266 N HA -0.197 4.543 4.740 0.000 0.000 0.261 266 N C -0.727 174.888 175.510 0.174 0.000 1.001 266 N CA 0.657 53.737 53.050 0.051 0.000 0.764 266 N CB -0.924 37.471 38.487 -0.153 0.000 0.898 266 N HN 0.399 nan 8.380 nan 0.000 0.544 267 K N 1.087 121.616 120.400 0.214 0.000 2.262 267 K HA 0.186 4.506 4.320 0.000 0.000 0.282 267 K C 0.844 177.594 176.600 0.251 0.000 1.066 267 K CA -0.350 56.057 56.287 0.201 0.000 0.901 267 K CB 1.394 33.973 32.500 0.132 0.000 1.089 267 K HN 0.261 nan 8.250 nan 0.000 0.476 268 R N 3.620 124.268 120.500 0.246 0.000 2.442 268 R HA 0.150 4.490 4.340 0.000 0.000 0.291 268 R C -0.305 175.967 176.300 -0.047 0.000 1.069 268 R CA -0.306 55.790 56.100 -0.007 0.000 1.022 268 R CB 0.341 30.621 30.300 -0.034 0.000 0.976 268 R HN 0.491 nan 8.270 nan 0.000 0.443 269 L N 6.647 127.795 121.223 -0.126 0.000 2.283 269 L HA 0.117 4.457 4.340 0.000 0.000 0.287 269 L C 1.237 178.050 176.870 -0.094 0.000 1.073 269 L CA -0.542 54.232 54.840 -0.109 0.000 0.822 269 L CB 1.055 43.013 42.059 -0.169 0.000 1.186 269 L HN 0.692 nan 8.230 nan 0.000 0.436 270 I N 1.156 121.698 120.570 -0.046 0.000 2.480 270 I HA 0.048 4.218 4.170 0.000 0.000 0.251 270 I C 0.472 176.577 176.117 -0.019 0.000 1.124 270 I CA 1.136 62.421 61.300 -0.026 0.000 1.444 270 I CB -0.522 37.483 38.000 0.008 0.000 1.098 270 I HN 0.670 nan 8.210 nan 0.000 0.428 271 D N -0.508 119.885 120.400 -0.011 0.000 2.787 271 D HA 0.368 5.008 4.640 0.000 0.000 0.215 271 D C -1.226 175.046 176.300 -0.045 0.000 1.246 271 D CA -0.337 53.659 54.000 -0.008 0.000 0.798 271 D CB 1.491 42.326 40.800 0.059 0.000 1.649 271 D HN -0.071 nan 8.370 nan 0.000 0.507 272 I N 2.916 123.402 120.570 -0.140 0.000 2.382 272 I HA 0.772 4.942 4.170 0.000 0.000 0.286 272 I C 0.820 176.702 176.117 -0.393 0.000 1.002 272 I CA -0.454 60.686 61.300 -0.267 0.000 1.135 272 I CB 1.646 39.508 38.000 -0.230 0.000 1.288 272 I HN 0.447 nan 8.210 nan 0.000 0.448 273 G N 4.692 113.003 108.800 -0.816 0.000 2.947 273 G HA2 0.682 4.642 3.960 0.000 0.000 0.293 273 G HA3 0.682 4.642 3.960 0.000 0.000 0.293 273 G C -1.724 172.669 174.900 -0.844 0.000 1.243 273 G CA -0.315 44.316 45.100 -0.781 0.000 0.802 273 G HN 0.561 nan 8.290 nan 0.000 0.560 274 E N -1.627 118.304 120.200 -0.450 0.000 2.363 274 E HA 0.522 4.872 4.350 0.000 0.000 0.281 274 E C -0.163 176.510 176.600 0.122 0.000 0.953 274 E CA 0.114 56.447 56.400 -0.112 0.000 0.778 274 E CB 1.618 31.274 29.700 -0.073 0.000 1.220 274 E HN 1.866 nan 8.360 nan 0.000 0.431 275 G N 2.953 111.890 108.800 0.229 0.000 2.255 275 G HA2 -0.030 3.930 3.960 0.000 0.000 0.216 275 G HA3 -0.030 3.930 3.960 0.000 0.000 0.216 275 G C -0.888 174.134 174.900 0.203 0.000 1.307 275 G CA 0.136 45.350 45.100 0.189 0.000 1.162 275 G HN 0.698 nan 8.290 nan 0.000 0.494 276 D N -0.674 119.801 120.400 0.125 0.000 2.599 276 D HA 0.232 4.872 4.640 0.000 0.000 0.249 276 D C 1.038 177.335 176.300 -0.006 0.000 1.313 276 D CA 0.459 54.495 54.000 0.060 0.000 0.815 276 D CB 0.285 41.117 40.800 0.053 0.000 1.077 276 D HN 0.588 nan 8.370 nan 0.000 0.492 277 E N 1.128 121.330 120.200 0.003 0.000 2.085 277 E HA -0.101 4.249 4.350 0.000 0.000 0.194 277 E C -0.635 175.869 176.600 -0.159 0.000 0.994 277 E CA 1.561 57.933 56.400 -0.047 0.000 0.801 277 E CB -0.585 29.136 29.700 0.036 0.000 0.743 277 E HN 0.381 nan 8.360 nan 0.000 0.453 278 P HA -0.040 nan 4.420 nan 0.000 0.235 278 P C 0.526 177.761 177.300 -0.108 0.000 1.177 278 P CA 0.619 63.547 63.100 -0.287 0.000 0.785 278 P CB 0.141 31.506 31.700 -0.559 0.000 0.885 279 T N 0.556 115.082 114.554 -0.046 0.000 2.854 279 T HA 0.075 4.425 4.350 0.000 0.000 0.336 279 T C 0.065 174.618 174.700 -0.244 0.000 1.095 279 T CA 0.311 62.432 62.100 0.035 0.000 1.118 279 T CB 0.092 68.996 68.868 0.060 0.000 1.025 279 T HN -0.257 nan 8.240 nan 0.000 0.549 280 V N 3.962 123.555 119.914 -0.535 0.000 2.715 280 V HA 0.308 4.428 4.120 0.000 0.000 0.310 280 V C -0.038 175.880 176.094 -0.293 0.000 1.054 280 V CA -0.969 61.025 62.300 -0.511 0.000 0.928 280 V CB 2.054 33.371 31.823 -0.844 0.000 1.007 280 V HN 0.895 nan 8.190 nan 0.000 0.437 281 D N 2.467 122.753 120.400 -0.190 0.000 2.472 281 D HA 0.303 4.943 4.640 0.000 0.000 0.237 281 D C 1.223 177.463 176.300 -0.100 0.000 1.141 281 D CA 1.742 55.675 54.000 -0.111 0.000 0.875 281 D CB 1.144 41.900 40.800 -0.074 0.000 1.192 281 D HN 0.993 nan 8.370 nan 0.000 0.450 282 G N 1.161 109.924 108.800 -0.060 0.000 2.284 282 G HA2 -0.104 3.856 3.960 0.000 0.000 0.261 282 G HA3 -0.104 3.856 3.960 0.000 0.000 0.261 282 G C 0.690 175.573 174.900 -0.028 0.000 0.997 282 G CA 0.352 45.430 45.100 -0.038 0.000 0.621 282 G HN 1.423 nan 8.290 nan 0.000 0.534 283 G N -1.481 107.285 108.800 -0.058 0.000 2.675 283 G HA2 0.260 4.220 3.960 0.000 0.000 0.686 283 G HA3 0.260 4.220 3.960 0.000 0.000 0.686 283 G C -0.278 174.623 174.900 0.000 0.000 1.215 283 G CA -0.157 44.943 45.100 0.001 0.000 0.777 283 G HN 1.201 nan 8.290 nan 0.000 0.638 284 F N 0.258 120.264 119.950 0.094 0.000 2.578 284 F HA 0.320 4.847 4.527 0.000 0.000 0.376 284 F C 1.661 177.527 175.800 0.111 0.000 1.085 284 F CA 0.079 58.140 58.000 0.101 0.000 1.260 284 F CB 0.948 40.036 39.000 0.147 0.000 1.095 284 F HN 0.370 nan 8.300 nan 0.000 0.573 285 V N 5.668 125.718 119.914 0.226 0.000 2.557 285 V HA -0.106 4.014 4.120 0.000 0.000 0.301 285 V C 0.750 176.953 176.094 0.181 0.000 1.026 285 V CA -0.067 62.325 62.300 0.154 0.000 1.137 285 V CB -0.153 31.729 31.823 0.099 0.000 0.917 285 V HN 0.943 nan 8.190 nan 0.000 0.484 286 N N 2.554 121.338 118.700 0.139 0.000 2.741 286 N HA -0.257 4.483 4.740 0.000 0.000 0.251 286 N C -0.035 175.591 175.510 0.194 0.000 1.112 286 N CA 1.774 54.900 53.050 0.126 0.000 0.750 286 N CB -0.862 37.686 38.487 0.101 0.000 1.119 286 N HN 0.921 nan 8.380 nan 0.000 0.561 287 Y N -0.889 119.458 120.300 0.078 0.000 3.266 287 Y HA 0.495 5.045 4.550 0.000 0.000 0.189 287 Y C 1.361 177.302 175.900 0.068 0.000 0.895 287 Y CA 1.735 59.873 58.100 0.063 0.000 1.706 287 Y CB 0.402 38.899 38.460 0.063 0.000 1.449 287 Y HN 0.152 nan 8.280 nan 0.000 0.391 288 G N 0.568 109.440 108.800 0.120 0.000 2.302 288 G HA2 0.131 4.091 3.960 0.000 0.000 0.264 288 G HA3 0.131 4.091 3.960 0.000 0.000 0.264 288 G C -1.664 173.376 174.900 0.234 0.000 1.335 288 G CA -0.747 44.360 45.100 0.011 0.000 0.982 288 G HN 0.165 nan 8.290 nan 0.000 0.473 289 E N -0.868 119.413 120.200 0.136 0.000 2.191 289 E HA 0.580 4.930 4.350 0.000 0.000 0.274 289 E C -0.721 176.014 176.600 0.226 0.000 0.948 289 E CA -0.819 55.706 56.400 0.208 0.000 0.802 289 E CB 2.835 32.596 29.700 0.102 0.000 1.137 289 E HN 0.324 nan 8.360 nan 0.000 0.397 290 V N 2.368 122.451 119.914 0.283 0.000 2.427 290 V HA 0.258 4.378 4.120 0.000 0.000 0.286 290 V C -0.482 175.702 176.094 0.151 0.000 1.034 290 V CA -0.227 62.206 62.300 0.222 0.000 0.893 290 V CB 1.471 33.417 31.823 0.205 0.000 0.982 290 V HN 0.694 nan 8.190 nan 0.000 0.452 291 D N 3.061 123.547 120.400 0.144 0.000 2.634 291 D HA 0.526 5.166 4.640 0.000 0.000 0.236 291 D C -0.181 176.199 176.300 0.133 0.000 1.323 291 D CA 0.595 54.670 54.000 0.126 0.000 0.884 291 D CB 0.890 41.743 40.800 0.088 0.000 1.496 291 D HN 0.840 nan 8.370 nan 0.000 0.525 292 G N 1.494 110.402 108.800 0.180 0.000 2.323 292 G HA2 0.309 4.269 3.960 0.000 0.000 0.291 292 G HA3 0.309 4.269 3.960 0.000 0.000 0.291 292 G C -3.065 171.938 174.900 0.171 0.000 1.278 292 G CA -0.762 44.425 45.100 0.146 0.000 0.860 292 G HN 0.064 nan 8.290 nan 0.000 0.504 293 P HA 0.390 nan 4.420 nan 0.000 0.264 293 P C -1.138 176.226 177.300 0.107 0.000 1.193 293 P CA 0.564 63.675 63.100 0.019 0.000 0.763 293 P CB 0.026 31.741 31.700 0.024 0.000 0.810 294 Y N -0.248 120.060 120.300 0.014 0.000 2.625 294 Y HA 0.810 5.360 4.550 0.000 0.000 0.338 294 Y C -1.160 174.719 175.900 -0.035 0.000 1.123 294 Y CA -1.170 56.937 58.100 0.011 0.000 1.046 294 Y CB 0.716 39.188 38.460 0.019 0.000 1.299 294 Y HN 0.134 nan 8.280 nan 0.000 0.464 295 T N 3.278 117.975 114.554 0.239 0.000 2.921 295 T HA 0.530 4.880 4.350 0.000 0.000 0.297 295 T C -1.103 173.700 174.700 0.172 0.000 1.013 295 T CA -0.623 61.525 62.100 0.079 0.000 0.990 295 T CB 1.167 69.945 68.868 -0.150 0.000 1.023 295 T HN 0.664 nan 8.240 nan 0.000 0.447 296 L N 3.235 124.543 121.223 0.141 0.000 2.262 296 L HA 0.550 4.890 4.340 0.000 0.000 0.288 296 L C -0.346 176.556 176.870 0.053 0.000 1.035 296 L CA -0.923 53.977 54.840 0.100 0.000 0.820 296 L CB 1.127 43.248 42.059 0.103 0.000 1.204 296 L HN 0.333 nan 8.230 nan 0.000 0.424 297 V N 3.744 123.699 119.914 0.068 0.000 2.481 297 V HA 0.187 4.307 4.120 0.000 0.000 0.286 297 V C 0.472 176.600 176.094 0.057 0.000 1.042 297 V CA -0.762 61.581 62.300 0.072 0.000 0.928 297 V CB 1.787 33.685 31.823 0.125 0.000 0.986 297 V HN 0.626 nan 8.190 nan 0.000 0.462 298 K N 3.602 124.036 120.400 0.056 0.000 2.416 298 K HA 0.448 4.768 4.320 0.000 0.000 0.283 298 K C 0.778 177.414 176.600 0.060 0.000 1.037 298 K CA 1.070 57.392 56.287 0.060 0.000 0.995 298 K CB 0.015 32.557 32.500 0.071 0.000 0.938 298 K HN 1.074 nan 8.250 nan 0.000 0.475 299 G N 2.583 111.414 108.800 0.052 0.000 2.512 299 G HA2 -0.275 3.685 3.960 0.000 0.000 0.240 299 G HA3 -0.275 3.685 3.960 0.000 0.000 0.240 299 G C -0.614 174.302 174.900 0.028 0.000 1.246 299 G CA -0.111 45.013 45.100 0.041 0.000 0.919 299 G HN 0.864 nan 8.290 nan 0.000 0.577 300 S N -1.312 114.398 115.700 0.016 0.000 2.651 300 S HA 0.805 5.275 4.470 0.000 0.000 0.291 300 S C -0.441 174.151 174.600 -0.013 0.000 1.141 300 S CA -0.149 58.050 58.200 -0.001 0.000 1.027 300 S CB 2.311 65.507 63.200 -0.008 0.000 1.043 300 S HN 1.638 nan 8.310 nan 0.000 0.530 301 V N 2.595 122.488 119.914 -0.034 0.000 2.760 301 V HA 0.517 4.637 4.120 0.000 0.000 0.309 301 V C -2.353 173.697 176.094 -0.074 0.000 1.077 301 V CA -1.934 60.329 62.300 -0.061 0.000 0.910 301 V CB 2.090 33.863 31.823 -0.083 0.000 1.008 301 V HN 0.905 nan 8.190 nan 0.000 0.424 302 P HA 0.420 nan 4.420 nan 0.000 0.269 302 P C 0.106 177.348 177.300 -0.096 0.000 1.209 302 P CA 0.809 63.857 63.100 -0.087 0.000 0.776 302 P CB 0.831 32.475 31.700 -0.094 0.000 0.876 303 G N 2.502 111.257 108.800 -0.076 0.000 2.619 303 G HA2 -0.017 3.943 3.960 0.000 0.000 0.686 303 G HA3 -0.017 3.943 3.960 0.000 0.000 0.686 303 G C -3.281 171.596 174.900 -0.038 0.000 1.256 303 G CA -0.839 44.224 45.100 -0.060 0.000 0.826 303 G HN 0.560 nan 8.290 nan 0.000 0.619 304 P HA 0.375 nan 4.420 nan 0.000 0.281 304 P C -0.680 176.621 177.300 0.002 0.000 1.281 304 P CA -0.558 62.544 63.100 0.004 0.000 0.811 304 P CB 0.891 32.609 31.700 0.029 0.000 1.154 305 D N 0.990 121.394 120.400 0.006 0.000 2.443 305 D HA 0.000 4.640 4.640 0.000 0.000 0.239 305 D C 0.867 177.232 176.300 0.109 0.000 1.136 305 D CA 0.608 54.601 54.000 -0.011 0.000 0.879 305 D CB 0.339 41.148 40.800 0.016 0.000 1.195 305 D HN 0.454 nan 8.370 nan 0.000 0.443 306 K N -0.500 119.994 120.400 0.158 0.000 3.595 306 K HA -0.181 4.139 4.320 0.000 0.000 0.264 306 K C 0.712 177.474 176.600 0.271 0.000 1.163 306 K CA 0.632 57.087 56.287 0.279 0.000 1.011 306 K CB -0.695 31.933 32.500 0.214 0.000 1.297 306 K HN 0.397 nan 8.250 nan 0.000 0.520 307 R N 1.619 122.212 120.500 0.155 0.000 2.582 307 R HA 0.256 4.596 4.340 0.000 0.000 0.271 307 R C -0.288 176.053 176.300 0.068 0.000 1.078 307 R CA -0.378 55.793 56.100 0.119 0.000 1.127 307 R CB 0.406 30.723 30.300 0.028 0.000 1.038 307 R HN 0.102 nan 8.270 nan 0.000 0.500 308 L N 5.035 126.242 121.223 -0.026 0.000 2.361 308 L HA 0.182 4.522 4.340 0.000 0.000 0.278 308 L C -0.717 175.975 176.870 -0.297 0.000 1.113 308 L CA 0.015 54.660 54.840 -0.326 0.000 0.849 308 L CB 1.063 42.947 42.059 -0.292 0.000 1.155 308 L HN 0.369 nan 8.230 nan 0.000 0.452 309 V N 3.364 123.061 119.914 -0.362 0.000 2.667 309 V HA 0.719 4.839 4.120 0.000 0.000 0.308 309 V C -0.168 175.659 176.094 -0.446 0.000 1.048 309 V CA -0.942 61.124 62.300 -0.389 0.000 0.928 309 V CB 1.763 33.333 31.823 -0.421 0.000 1.004 309 V HN 0.752 nan 8.190 nan 0.000 0.444 310 R N 2.322 122.562 120.500 -0.433 0.000 2.637 310 R HA 0.663 5.003 4.340 0.000 0.000 0.291 310 R C -1.655 174.574 176.300 -0.119 0.000 0.963 310 R CA -0.353 55.622 56.100 -0.209 0.000 0.901 310 R CB 2.228 32.445 30.300 -0.138 0.000 1.160 310 R HN 0.753 nan 8.270 nan 0.000 0.457 311 F N 1.432 121.574 119.950 0.320 0.000 2.507 311 F HA 0.586 5.113 4.527 0.000 0.000 0.327 311 F C 0.712 176.763 175.800 0.417 0.000 1.068 311 F CA -0.757 57.395 58.000 0.254 0.000 0.965 311 F CB 1.393 40.331 39.000 -0.103 0.000 1.192 311 F HN 0.174 nan 8.300 nan 0.000 0.476 312 R N 1.989 122.782 120.500 0.488 0.000 2.604 312 R HA 0.437 4.777 4.340 0.000 0.000 0.270 312 R C -3.529 173.014 176.300 0.404 0.000 1.052 312 R CA -1.960 54.309 56.100 0.282 0.000 0.902 312 R CB 2.436 32.368 30.300 -0.613 0.000 1.233 312 R HN 0.261 nan 8.270 nan 0.000 0.455 313 P HA 0.056 nan 4.420 nan 0.000 0.267 313 P C -0.640 176.766 177.300 0.177 0.000 1.205 313 P CA 0.188 63.480 63.100 0.320 0.000 0.765 313 P CB 0.788 32.552 31.700 0.108 0.000 0.828 314 A N 3.542 126.479 122.820 0.194 0.000 2.584 314 A HA 0.038 4.358 4.320 0.000 0.000 0.239 314 A C 1.376 179.000 177.584 0.066 0.000 1.043 314 A CA 0.389 52.499 52.037 0.123 0.000 0.756 314 A CB -0.460 18.632 19.000 0.154 0.000 0.963 314 A HN 0.565 nan 8.150 nan 0.000 0.511 315 V N 0.504 120.432 119.914 0.024 0.000 3.650 315 V HA 0.260 4.380 4.120 0.000 0.000 0.271 315 V C 0.779 176.876 176.094 0.005 0.000 1.281 315 V CA 1.000 63.305 62.300 0.008 0.000 1.120 315 V CB -0.961 30.849 31.823 -0.022 0.000 0.856 315 V HN 0.947 nan 8.190 nan 0.000 0.443 316 R N -0.159 120.342 120.500 0.003 0.000 2.734 316 R HA 0.513 4.853 4.340 0.000 0.000 0.242 316 R C -3.313 172.970 176.300 -0.029 0.000 1.617 316 R CA -1.235 54.859 56.100 -0.010 0.000 1.572 316 R CB -0.032 30.259 30.300 -0.016 0.000 1.477 316 R HN 0.257 nan 8.270 nan 0.000 0.707 317 P HA 0.225 nan 4.420 nan 0.000 0.275 317 P C -0.255 176.984 177.300 -0.102 0.000 1.228 317 P CA -0.528 62.521 63.100 -0.085 0.000 0.786 317 P CB 0.865 32.564 31.700 -0.001 0.000 0.927 318 N N 0.427 119.021 118.700 -0.178 0.000 2.415 318 N HA 0.037 4.777 4.740 0.000 0.000 0.174 318 N C -0.149 175.303 175.510 -0.097 0.000 1.048 318 N CA 0.875 53.853 53.050 -0.120 0.000 0.895 318 N CB 0.254 38.666 38.487 -0.125 0.000 1.036 318 N HN 0.495 nan 8.380 nan 0.000 0.449 319 D N 0.273 120.586 120.400 -0.145 0.000 2.423 319 D HA 0.187 4.827 4.640 0.000 0.000 0.235 319 D C -0.162 176.194 176.300 0.094 0.000 1.011 319 D CA -0.433 53.553 54.000 -0.024 0.000 0.963 319 D CB 1.558 42.357 40.800 -0.002 0.000 1.349 319 D HN -0.187 nan 8.370 nan 0.000 0.508 320 Q N 0.525 120.394 119.800 0.115 0.000 2.368 320 Q HA 0.332 4.672 4.340 0.000 0.000 0.237 320 Q C -2.463 173.648 176.000 0.186 0.000 0.987 320 Q CA -1.056 54.822 55.803 0.125 0.000 0.896 320 Q CB 0.549 29.331 28.738 0.074 0.000 1.241 320 Q HN 0.049 nan 8.270 nan 0.000 0.485 321 P HA 0.314 nan 4.420 nan 0.000 0.279 321 P C -1.333 175.982 177.300 0.026 0.000 1.239 321 P CA -0.223 62.918 63.100 0.068 0.000 0.789 321 P CB 0.822 32.544 31.700 0.037 0.000 0.933 322 R N 2.268 122.758 120.500 -0.016 0.000 2.494 322 R HA 0.323 4.663 4.340 0.000 0.000 0.284 322 R C -0.360 175.914 176.300 -0.044 0.000 1.525 322 R CA -0.340 55.752 56.100 -0.013 0.000 1.460 322 R CB 0.042 30.344 30.300 0.004 0.000 1.134 322 R HN 0.426 nan 8.270 nan 0.000 0.592 323 L N 1.706 122.906 121.223 -0.038 0.000 2.499 323 L HA 0.028 4.368 4.340 0.000 0.000 0.281 323 L C 0.033 176.880 176.870 -0.038 0.000 1.234 323 L CA 0.144 54.957 54.840 -0.045 0.000 0.839 323 L CB 0.123 42.162 42.059 -0.034 0.000 1.104 323 L HN 0.638 nan 8.230 nan 0.000 0.500 324 D N 0.395 120.769 120.400 -0.044 0.000 3.003 324 D HA -0.131 4.509 4.640 0.000 0.000 0.223 324 D C -2.355 173.930 176.300 -0.024 0.000 1.204 324 D CA 0.085 54.064 54.000 -0.035 0.000 0.828 324 D CB -0.946 39.837 40.800 -0.028 0.000 0.918 324 D HN 0.358 nan 8.370 nan 0.000 0.401 325 P HA 0.046 nan 4.420 nan 0.000 0.269 325 P C -0.156 177.143 177.300 -0.001 0.000 1.209 325 P CA -0.200 62.893 63.100 -0.012 0.000 0.776 325 P CB 0.643 32.334 31.700 -0.014 0.000 0.876 326 E N 1.856 122.061 120.200 0.008 0.000 2.180 326 E HA 0.198 4.548 4.350 0.000 0.000 0.283 326 E C -1.013 175.601 176.600 0.024 0.000 1.061 326 E CA -0.466 55.943 56.400 0.014 0.000 0.861 326 E CB 0.328 30.038 29.700 0.017 0.000 1.056 326 E HN 0.096 nan 8.360 nan 0.000 0.407 327 V N 6.914 126.843 119.914 0.025 0.000 2.348 327 V HA 0.194 4.314 4.120 0.000 0.000 0.270 327 V C 1.115 177.238 176.094 0.047 0.000 1.037 327 V CA -0.238 62.082 62.300 0.033 0.000 0.872 327 V CB 1.052 32.889 31.823 0.022 0.000 1.002 327 V HN 0.767 nan 8.190 nan 0.000 0.464 328 R N 2.961 123.504 120.500 0.071 0.000 2.223 328 R HA 0.169 4.509 4.340 0.000 0.000 0.198 328 R C -0.388 176.017 176.300 0.175 0.000 0.984 328 R CA 0.497 56.654 56.100 0.096 0.000 1.018 328 R CB 0.483 30.833 30.300 0.083 0.000 0.945 328 R HN 0.640 nan 8.270 nan 0.000 0.479 329 Y N -0.583 119.715 120.300 -0.005 0.000 2.482 329 Y HA 0.299 4.849 4.550 0.000 0.000 0.334 329 Y C -1.703 174.166 175.900 -0.051 0.000 1.091 329 Y CA -1.303 56.783 58.100 -0.024 0.000 1.027 329 Y CB 1.689 40.136 38.460 -0.021 0.000 1.306 329 Y HN -0.373 nan 8.280 nan 0.000 0.446 330 V N 5.007 124.419 119.914 -0.836 0.000 2.380 330 V HA 0.321 4.441 4.120 0.000 0.000 0.286 330 V C -0.054 175.400 176.094 -1.068 0.000 1.015 330 V CA -0.836 61.042 62.300 -0.703 0.000 0.834 330 V CB 1.378 32.991 31.823 -0.349 0.000 1.009 330 V HN 0.832 nan 8.190 nan 0.000 0.428 331 S N 4.000 119.081 115.700 -1.032 0.000 2.549 331 S HA 0.163 4.633 4.470 0.000 0.000 0.286 331 S C 0.905 175.254 174.600 -0.418 0.000 1.314 331 S CA -0.009 57.739 58.200 -0.753 0.000 1.062 331 S CB 0.142 62.868 63.200 -0.791 0.000 0.865 331 S HN 0.776 nan 8.310 nan 0.000 0.498 332 N N 2.555 121.101 118.700 -0.258 0.000 2.160 332 N HA 0.076 4.816 4.740 0.000 0.000 0.226 332 N C -0.222 175.209 175.510 -0.132 0.000 1.256 332 N CA -0.201 52.732 53.050 -0.195 0.000 0.890 332 N CB 0.473 38.871 38.487 -0.147 0.000 1.116 332 N HN 0.751 nan 8.380 nan 0.000 0.517 333 E N 1.457 121.611 120.200 -0.078 0.000 2.413 333 E HA 0.008 4.358 4.350 0.000 0.000 0.263 333 E C -0.018 176.540 176.600 -0.070 0.000 1.015 333 E CA 0.101 56.483 56.400 -0.030 0.000 0.916 333 E CB 0.739 30.462 29.700 0.038 0.000 0.947 333 E HN -0.030 nan 8.360 nan 0.000 0.440 334 S N 2.814 118.479 115.700 -0.058 0.000 2.558 334 S HA -0.060 4.410 4.470 0.000 0.000 0.291 334 S C 0.662 175.225 174.600 -0.062 0.000 1.306 334 S CA -0.216 57.940 58.200 -0.074 0.000 1.056 334 S CB 0.259 63.433 63.200 -0.043 0.000 0.836 334 S HN 0.540 nan 8.310 nan 0.000 0.504 335 N N 2.667 121.316 118.700 -0.084 0.000 2.336 335 N HA 0.111 4.851 4.740 0.000 0.000 0.189 335 N C -0.394 175.109 175.510 -0.011 0.000 1.113 335 N CA 0.307 53.330 53.050 -0.044 0.000 0.858 335 N CB 0.241 38.694 38.487 -0.056 0.000 0.970 335 N HN 0.639 nan 8.380 nan 0.000 0.471 336 Q N -0.163 119.628 119.800 -0.015 0.000 2.314 336 Q HA 0.613 4.953 4.340 0.000 0.000 0.259 336 Q C 0.250 176.249 176.000 -0.002 0.000 0.951 336 Q CA -0.579 55.222 55.803 -0.002 0.000 0.909 336 Q CB 1.811 30.547 28.738 -0.003 0.000 1.236 336 Q HN 0.202 nan 8.270 nan 0.000 0.444 337 G N 0.000 108.802 108.800 0.003 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.102 45.100 0.004 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925