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 3g4s_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 0.000 177.297 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 Q N 0.312 120.109 119.800 -0.004 0.000 2.387 2 Q HA -0.091 4.249 4.340 0.000 0.000 0.342 2 Q C -2.115 173.883 176.000 -0.004 0.000 1.318 2 Q CA 0.516 56.316 55.803 -0.006 0.000 0.909 2 Q CB -1.157 27.576 28.738 -0.009 0.000 1.032 2 Q HN 0.341 nan 8.270 nan 0.000 0.308 3 P HA 0.103 nan 4.420 nan 0.000 0.266 3 P C -0.170 177.130 177.300 -0.001 0.000 1.195 3 P CA 0.122 63.221 63.100 -0.000 0.000 0.768 3 P CB 0.688 32.389 31.700 0.002 0.000 0.838 4 S N 2.545 118.245 115.700 -0.000 0.000 2.589 4 S HA 0.353 4.823 4.470 0.000 0.000 0.265 4 S C 0.232 174.833 174.600 0.002 0.000 1.342 4 S CA -0.181 58.019 58.200 -0.001 0.000 1.005 4 S CB 0.269 63.469 63.200 -0.000 0.000 0.909 4 S HN 0.527 nan 8.310 nan 0.000 0.555 5 R N 1.086 121.587 120.500 0.002 0.000 2.736 5 R HA 0.274 4.614 4.340 0.000 0.000 0.250 5 R C -3.399 172.904 176.300 0.005 0.000 1.098 5 R CA -1.137 54.966 56.100 0.005 0.000 0.978 5 R CB 0.433 30.736 30.300 0.005 0.000 1.263 5 R HN 0.461 nan 8.270 nan 0.000 0.460 6 P HA 0.249 nan 4.420 nan 0.000 0.275 6 P C -1.064 176.245 177.300 0.015 0.000 1.227 6 P CA -0.583 62.525 63.100 0.014 0.000 0.781 6 P CB 0.533 32.246 31.700 0.022 0.000 0.906 7 R N 1.517 122.022 120.500 0.008 0.000 2.640 7 R HA 0.131 4.471 4.340 0.000 0.000 0.270 7 R C -0.176 176.141 176.300 0.027 0.000 1.024 7 R CA 0.067 56.167 56.100 -0.001 0.000 1.085 7 R CB -0.234 30.051 30.300 -0.025 0.000 0.963 7 R HN 0.159 nan 8.270 nan 0.000 0.426 8 K N 2.683 123.097 120.400 0.024 0.000 2.382 8 K HA 0.299 4.619 4.320 0.000 0.000 0.286 8 K C 0.620 177.337 176.600 0.195 0.000 1.062 8 K CA 0.987 57.327 56.287 0.087 0.000 1.000 8 K CB 0.074 32.620 32.500 0.078 0.000 0.954 8 K HN 0.948 nan 8.250 nan 0.000 0.470 9 G N 1.579 110.526 108.800 0.245 0.000 2.758 9 G HA2 -0.225 3.735 3.960 0.000 0.000 0.686 9 G HA3 -0.225 3.735 3.960 0.000 0.000 0.686 9 G C -0.485 174.614 174.900 0.332 0.000 1.389 9 G CA -0.385 44.940 45.100 0.376 0.000 0.845 9 G HN 0.561 nan 8.290 nan 0.000 0.572 10 S N -1.313 114.591 115.700 0.340 0.000 2.616 10 S HA 0.609 5.079 4.470 0.000 0.000 0.277 10 S C 0.666 175.506 174.600 0.399 0.000 1.234 10 S CA -0.287 58.113 58.200 0.333 0.000 1.028 10 S CB 1.267 64.726 63.200 0.432 0.000 0.988 10 S HN 1.398 nan 8.310 nan 0.000 0.522 11 L N 4.405 125.775 121.223 0.244 0.000 3.062 11 L HA 0.494 4.834 4.340 0.000 0.000 0.255 11 L C 1.176 178.095 176.870 0.081 0.000 1.274 11 L CA 0.334 55.282 54.840 0.180 0.000 1.047 11 L CB 0.056 42.162 42.059 0.079 0.000 1.402 11 L HN 0.888 nan 8.230 nan 0.000 0.550 12 G N -1.530 107.294 108.800 0.039 0.000 2.743 12 G HA2 -0.021 3.939 3.960 0.000 0.000 0.206 12 G HA3 -0.021 3.939 3.960 0.000 0.000 0.206 12 G C 0.659 175.325 174.900 -0.390 0.000 1.115 12 G CA 0.063 45.012 45.100 -0.251 0.000 0.782 12 G HN 0.264 nan 8.290 nan 0.000 0.524 13 F N 2.477 122.415 119.950 -0.021 0.000 2.701 13 F HA 0.416 4.943 4.527 0.000 0.000 0.295 13 F C 1.524 177.264 175.800 -0.100 0.000 1.165 13 F CA -0.874 57.077 58.000 -0.082 0.000 1.399 13 F CB 0.242 39.161 39.000 -0.134 0.000 0.996 13 F HN 0.074 nan 8.300 nan 0.000 0.513 14 G N 1.213 110.053 108.800 0.067 0.000 2.448 14 G HA2 0.529 4.489 3.960 0.000 0.000 0.285 14 G HA3 0.529 4.489 3.960 0.000 0.000 0.285 14 G C -2.168 172.750 174.900 0.030 0.000 1.176 14 G CA -0.992 44.150 45.100 0.070 0.000 0.852 14 G HN -0.006 nan 8.290 nan 0.000 0.530 15 P HA 0.419 nan 4.420 nan 0.000 0.284 15 P C -0.602 176.709 177.300 0.018 0.000 1.258 15 P CA -0.860 62.281 63.100 0.067 0.000 0.824 15 P CB 1.671 33.414 31.700 0.072 0.000 1.038 16 R N 1.370 121.873 120.500 0.005 0.000 3.688 16 R HA 0.116 4.456 4.340 0.000 0.000 0.194 16 R C 0.803 177.163 176.300 0.099 0.000 1.677 16 R CA 0.110 56.141 56.100 -0.116 0.000 1.351 16 R CB -0.616 29.556 30.300 -0.215 0.000 1.338 16 R HN 0.462 nan 8.270 nan 0.000 0.731 17 K N -0.498 119.984 120.400 0.136 0.000 2.316 17 K HA 0.490 4.810 4.320 0.000 0.000 0.234 17 K C -0.444 176.291 176.600 0.225 0.000 1.054 17 K CA -1.031 55.349 56.287 0.156 0.000 0.879 17 K CB 1.431 33.990 32.500 0.098 0.000 1.252 17 K HN -0.000 nan 8.250 nan 0.000 0.471 18 R N 0.633 121.214 120.500 0.136 0.000 2.594 18 R HA 0.077 4.417 4.340 0.000 0.000 0.272 18 R C -0.028 176.395 176.300 0.204 0.000 1.074 18 R CA -0.083 56.103 56.100 0.144 0.000 1.105 18 R CB 1.116 31.416 30.300 0.000 0.000 1.008 18 R HN 0.590 nan 8.270 nan 0.000 0.472 19 S N 0.406 116.313 115.700 0.345 0.000 2.580 19 S HA 0.045 4.515 4.470 0.000 0.000 0.274 19 S C 1.029 175.761 174.600 0.220 0.000 1.329 19 S CA -0.637 57.701 58.200 0.230 0.000 1.036 19 S CB 1.109 64.371 63.200 0.105 0.000 0.919 19 S HN 0.625 nan 8.310 nan 0.000 0.515 20 T N 2.878 117.505 114.554 0.122 0.000 2.732 20 T HA 0.047 4.397 4.350 0.000 0.000 0.261 20 T C 0.458 175.217 174.700 0.098 0.000 1.040 20 T CA 0.703 62.860 62.100 0.096 0.000 1.145 20 T CB -0.115 68.790 68.868 0.062 0.000 0.866 20 T HN 0.500 nan 8.240 nan 0.000 0.427 21 S N 0.922 116.660 115.700 0.064 0.000 2.449 21 S HA 0.300 4.770 4.470 0.000 0.000 0.310 21 S C 0.733 175.328 174.600 -0.009 0.000 1.096 21 S CA -0.689 57.535 58.200 0.040 0.000 1.095 21 S CB 2.365 65.577 63.200 0.020 0.000 1.007 21 S HN 0.394 nan 8.310 nan 0.000 0.474 22 E N 2.373 122.572 120.200 -0.003 0.000 2.268 22 E HA -0.073 4.277 4.350 0.000 0.000 0.195 22 E C -0.165 176.350 176.600 -0.141 0.000 0.995 22 E CA 0.674 56.998 56.400 -0.126 0.000 0.836 22 E CB 0.238 29.925 29.700 -0.021 0.000 0.763 22 E HN 0.521 nan 8.360 nan 0.000 0.491 23 T N 3.603 118.112 114.554 -0.076 0.000 2.737 23 T HA 0.202 4.552 4.350 0.000 0.000 0.296 23 T C -2.481 172.150 174.700 -0.114 0.000 0.922 23 T CA -1.354 60.696 62.100 -0.082 0.000 1.079 23 T CB 1.292 70.147 68.868 -0.021 0.000 0.892 23 T HN 0.045 nan 8.240 nan 0.000 0.514 24 P HA 0.160 nan 4.420 nan 0.000 0.268 24 P C -0.371 176.791 177.300 -0.231 0.000 1.204 24 P CA -0.331 62.612 63.100 -0.261 0.000 0.768 24 P CB 0.504 31.975 31.700 -0.383 0.000 0.842 25 R N 3.526 123.884 120.500 -0.236 0.000 2.388 25 R HA 0.382 4.722 4.340 0.000 0.000 0.314 25 R C -0.275 175.890 176.300 -0.225 0.000 0.959 25 R CA -0.677 55.345 56.100 -0.131 0.000 0.851 25 R CB 0.072 30.351 30.300 -0.034 0.000 1.168 25 R HN 0.425 nan 8.270 nan 0.000 0.472 26 F N 1.772 121.596 119.950 -0.209 0.000 2.496 26 F HA 0.003 4.530 4.527 0.000 0.000 0.344 26 F C 1.859 177.435 175.800 -0.374 0.000 1.155 26 F CA 0.573 58.313 58.000 -0.433 0.000 1.302 26 F CB 0.763 39.175 39.000 -0.980 0.000 1.159 26 F HN 0.583 nan 8.300 nan 0.000 0.595 27 N N -1.277 117.338 118.700 -0.143 0.000 2.145 27 N HA 0.136 4.876 4.740 0.000 0.000 0.219 27 N C -0.491 174.928 175.510 -0.152 0.000 1.266 27 N CA -0.218 52.766 53.050 -0.110 0.000 0.902 27 N CB 0.764 39.213 38.487 -0.062 0.000 1.078 27 N HN 0.310 nan 8.380 nan 0.000 0.513 28 S N -0.361 115.174 115.700 -0.274 0.000 2.541 28 S HA 0.570 5.040 4.470 0.000 0.000 0.280 28 S C -2.090 172.265 174.600 -0.409 0.000 1.112 28 S CA -0.692 57.384 58.200 -0.207 0.000 0.925 28 S CB 0.727 63.877 63.200 -0.082 0.000 1.067 28 S HN 0.346 nan 8.310 nan 0.000 0.479 29 W N 2.628 123.901 121.300 -0.045 0.000 2.950 29 W HA 0.501 5.161 4.660 0.000 0.000 0.340 29 W C -2.387 174.087 176.519 -0.075 0.000 1.139 29 W CA -1.926 55.358 57.345 -0.101 0.000 1.188 29 W CB 0.626 30.025 29.460 -0.102 0.000 1.426 29 W HN 0.493 nan 8.180 nan 0.000 0.531 30 P HA 0.033 nan 4.420 nan 0.000 0.270 30 P C -0.170 177.164 177.300 0.058 0.000 1.227 30 P CA -0.077 63.077 63.100 0.090 0.000 0.788 30 P CB 0.475 32.214 31.700 0.065 0.000 0.926 31 S N -0.145 115.573 115.700 0.029 0.000 2.617 31 S HA 0.236 4.706 4.470 0.000 0.000 0.269 31 S C -0.280 174.314 174.600 -0.010 0.000 1.292 31 S CA -0.810 57.396 58.200 0.010 0.000 1.010 31 S CB 0.439 63.643 63.200 0.007 0.000 0.944 31 S HN 0.268 nan 8.310 nan 0.000 0.536 32 D N 1.922 122.309 120.400 -0.021 0.000 2.325 32 D HA 0.275 4.915 4.640 0.000 0.000 0.251 32 D C 0.073 176.352 176.300 -0.034 0.000 1.196 32 D CA -0.105 53.872 54.000 -0.038 0.000 0.866 32 D CB 1.106 41.880 40.800 -0.043 0.000 1.101 32 D HN 0.542 nan 8.370 nan 0.000 0.476 33 D N 1.296 121.671 120.400 -0.042 0.000 3.013 33 D HA 0.103 4.743 4.640 0.000 0.000 0.256 33 D C 1.385 177.657 176.300 -0.046 0.000 1.573 33 D CA 0.160 54.137 54.000 -0.038 0.000 1.197 33 D CB 0.297 41.078 40.800 -0.033 0.000 1.041 33 D HN 0.459 nan 8.370 nan 0.000 0.304 34 G N 0.219 108.983 108.800 -0.059 0.000 2.694 34 G HA2 0.109 4.069 3.960 0.000 0.000 0.212 34 G HA3 0.109 4.069 3.960 0.000 0.000 0.212 34 G C 0.063 174.909 174.900 -0.090 0.000 2.030 34 G CA -0.146 44.915 45.100 -0.065 0.000 0.731 34 G HN 0.049 nan 8.290 nan 0.000 0.795 35 Q N 1.450 121.186 119.800 -0.107 0.000 2.311 35 Q HA 0.233 4.573 4.340 0.000 0.000 0.272 35 Q C -2.312 173.561 176.000 -0.212 0.000 1.012 35 Q CA -1.249 54.464 55.803 -0.149 0.000 0.891 35 Q CB 1.082 29.736 28.738 -0.140 0.000 1.201 35 Q HN 0.136 nan 8.270 nan 0.000 0.391 36 P HA 0.156 nan 4.420 nan 0.000 0.271 36 P C -0.620 176.325 177.300 -0.592 0.000 1.226 36 P CA 0.057 62.922 63.100 -0.390 0.000 0.765 36 P CB 0.934 32.388 31.700 -0.410 0.000 0.835 37 G N 1.124 109.730 108.800 -0.323 0.000 2.600 37 G HA2 0.457 4.417 3.960 0.000 0.000 0.293 37 G HA3 0.457 4.417 3.960 0.000 0.000 0.293 37 G C -1.190 173.642 174.900 -0.115 0.000 1.408 37 G CA -0.631 44.361 45.100 -0.179 0.000 0.782 37 G HN 0.302 nan 8.290 nan 0.000 0.482 38 V N -0.056 119.804 119.914 -0.089 0.000 2.775 38 V HA 0.268 4.388 4.120 0.000 0.000 0.299 38 V C 0.531 176.541 176.094 -0.140 0.000 1.062 38 V CA 0.003 62.229 62.300 -0.123 0.000 1.063 38 V CB 1.372 33.133 31.823 -0.103 0.000 0.994 38 V HN 0.723 nan 8.190 nan 0.000 0.483 39 Q N 2.304 122.006 119.800 -0.163 0.000 2.465 39 Q HA 0.538 4.878 4.340 0.000 0.000 0.361 39 Q C 0.386 176.458 176.000 0.120 0.000 0.957 39 Q CA 0.020 55.769 55.803 -0.090 0.000 1.065 39 Q CB 1.084 29.748 28.738 -0.123 0.000 1.274 39 Q HN 1.056 nan 8.270 nan 0.000 0.421 40 G N 0.212 109.132 108.800 0.200 0.000 2.368 40 G HA2 0.221 4.181 3.960 0.000 0.000 0.301 40 G HA3 0.221 4.181 3.960 0.000 0.000 0.301 40 G C -2.101 173.179 174.900 0.633 0.000 1.640 40 G CA -0.788 44.609 45.100 0.496 0.000 0.941 40 G HN 0.114 nan 8.290 nan 0.000 0.695 41 F N 0.726 121.040 119.950 0.607 0.000 2.679 41 F HA 0.936 5.463 4.527 0.000 0.000 0.341 41 F C 0.033 176.106 175.800 0.454 0.000 1.095 41 F CA -0.054 58.220 58.000 0.457 0.000 1.004 41 F CB 2.302 41.533 39.000 0.384 0.000 1.388 41 F HN 1.256 nan 8.300 nan 0.000 0.505 42 A N 0.569 123.285 122.820 -0.173 0.000 2.594 42 A HA 0.807 5.127 4.320 0.000 0.000 0.295 42 A C -1.143 176.352 177.584 -0.148 0.000 1.071 42 A CA 0.007 52.019 52.037 -0.041 0.000 0.685 42 A CB 1.320 20.212 19.000 -0.179 0.000 1.285 42 A HN 1.385 nan 8.150 nan 0.000 0.405 43 G N -0.789 107.984 108.800 -0.043 0.000 2.782 43 G HA2 0.619 4.579 3.960 0.000 0.000 0.304 43 G HA3 0.619 4.579 3.960 0.000 0.000 0.304 43 G C -2.070 172.602 174.900 -0.381 0.000 1.315 43 G CA -0.466 44.599 45.100 -0.059 0.000 0.791 43 G HN 0.635 nan 8.290 nan 0.000 0.519 44 Y N 0.370 120.714 120.300 0.073 0.000 2.350 44 Y HA 0.502 5.052 4.550 0.000 0.000 0.338 44 Y C 0.594 176.474 175.900 -0.034 0.000 0.961 44 Y CA -0.760 57.359 58.100 0.032 0.000 1.100 44 Y CB 2.264 40.776 38.460 0.088 0.000 1.179 44 Y HN 0.447 nan 8.280 nan 0.000 0.454 45 K N 1.634 122.030 120.400 -0.007 0.000 2.448 45 K HA 0.366 4.686 4.320 0.000 0.000 0.278 45 K C 0.287 176.592 176.600 -0.492 0.000 1.009 45 K CA 0.653 56.830 56.287 -0.183 0.000 0.995 45 K CB 0.686 33.084 32.500 -0.170 0.000 0.917 45 K HN 0.935 nan 8.250 nan 0.000 0.481 46 A N 3.259 125.640 122.820 -0.732 0.000 1.999 46 A HA 0.417 4.737 4.320 0.000 0.000 0.200 46 A C 0.663 177.469 177.584 -1.296 0.000 1.363 46 A CA 0.941 52.107 52.037 -1.452 0.000 0.844 46 A CB 0.346 18.627 19.000 -1.198 0.000 0.954 46 A HN 0.901 nan 8.150 nan 0.000 0.481 47 G N -1.608 106.631 108.800 -0.935 0.000 2.351 47 G HA2 0.415 4.375 3.960 0.000 0.000 0.279 47 G HA3 0.415 4.375 3.960 0.000 0.000 0.279 47 G C -1.315 173.388 174.900 -0.328 0.000 1.297 47 G CA -0.455 44.265 45.100 -0.634 0.000 0.886 47 G HN 0.229 nan 8.290 nan 0.000 0.493 48 M N 0.526 120.126 119.600 0.000 0.000 2.572 48 M HA 0.714 5.194 4.480 0.000 0.000 0.299 48 M C -0.478 175.957 176.300 0.224 0.000 1.205 48 M CA -0.646 54.704 55.300 0.083 0.000 0.876 48 M CB 2.888 35.514 32.600 0.043 0.000 1.728 48 M HN 0.937 nan 8.290 nan 0.000 0.458 49 T N -2.022 112.634 114.554 0.171 0.000 2.802 49 T HA 0.534 4.884 4.350 0.000 0.000 0.311 49 T C -1.214 173.597 174.700 0.185 0.000 1.405 49 T CA -1.119 61.093 62.100 0.187 0.000 1.016 49 T CB 1.264 70.195 68.868 0.106 0.000 1.352 49 T HN 0.747 nan 8.240 nan 0.000 0.498 50 H N -0.429 118.636 119.070 -0.009 0.000 2.502 50 H HA 0.863 5.420 4.556 0.000 0.000 0.338 50 H C -1.099 174.200 175.328 -0.049 0.000 1.155 50 H CA -1.471 54.571 56.048 -0.010 0.000 1.237 50 H CB 1.350 31.119 29.762 0.012 0.000 1.534 50 H HN 0.596 nan 8.280 nan 0.000 0.523 51 V N 2.412 122.327 119.914 0.003 0.000 2.789 51 V HA 0.398 4.518 4.120 0.000 0.000 0.311 51 V C -0.925 175.178 176.094 0.015 0.000 1.073 51 V CA -0.768 61.487 62.300 -0.075 0.000 0.921 51 V CB 2.104 33.900 31.823 -0.045 0.000 1.009 51 V HN 0.680 nan 8.190 nan 0.000 0.426 52 V N 7.008 126.941 119.914 0.030 0.000 2.481 52 V HA 0.607 4.728 4.120 0.000 0.000 0.286 52 V C -0.175 175.956 176.094 0.062 0.000 1.042 52 V CA -0.362 61.989 62.300 0.085 0.000 0.928 52 V CB 1.283 33.193 31.823 0.144 0.000 0.986 52 V HN 0.725 nan 8.190 nan 0.000 0.462 53 L N 3.822 125.078 121.223 0.055 0.000 2.250 53 L HA 0.710 5.050 4.340 0.000 0.000 0.252 53 L C -0.588 176.305 176.870 0.038 0.000 1.054 53 L CA -0.522 54.342 54.840 0.040 0.000 0.856 53 L CB 2.412 44.489 42.059 0.031 0.000 1.443 53 L HN 0.389 nan 8.230 nan 0.000 0.427 54 V N 1.422 121.353 119.914 0.028 0.000 2.448 54 V HA 0.362 4.482 4.120 0.000 0.000 0.295 54 V C -0.097 176.010 176.094 0.022 0.000 1.025 54 V CA -0.989 61.326 62.300 0.025 0.000 0.859 54 V CB 1.485 33.320 31.823 0.020 0.000 0.988 54 V HN 0.694 nan 8.190 nan 0.000 0.431 55 N N 3.385 122.100 118.700 0.024 0.000 2.434 55 N HA -0.017 4.723 4.740 0.000 0.000 0.268 55 N C 0.352 175.875 175.510 0.022 0.000 1.256 55 N CA 0.298 53.363 53.050 0.026 0.000 0.914 55 N CB 1.028 39.531 38.487 0.028 0.000 1.088 55 N HN 0.685 nan 8.380 nan 0.000 0.478 56 D N 1.805 122.217 120.400 0.021 0.000 2.289 56 D HA -0.036 4.604 4.640 0.000 0.000 0.207 56 D C 0.079 176.394 176.300 0.026 0.000 0.966 56 D CA 0.547 54.558 54.000 0.018 0.000 0.868 56 D CB 0.286 41.091 40.800 0.008 0.000 0.943 56 D HN 0.616 nan 8.370 nan 0.000 0.514 57 E N 1.675 121.896 120.200 0.035 0.000 2.265 57 E HA 0.008 4.358 4.350 0.000 0.000 0.272 57 E C -1.510 175.109 176.600 0.032 0.000 1.067 57 E CA -1.423 55.001 56.400 0.041 0.000 0.900 57 E CB 1.061 30.791 29.700 0.050 0.000 1.017 57 E HN 0.063 nan 8.360 nan 0.000 0.431 58 P HA -0.073 nan 4.420 nan 0.000 0.237 58 P C 0.050 177.363 177.300 0.022 0.000 1.178 58 P CA 0.672 63.786 63.100 0.023 0.000 0.766 58 P CB 0.462 32.175 31.700 0.021 0.000 0.876 59 N N -0.716 117.999 118.700 0.025 0.000 2.392 59 N HA 0.002 4.742 4.740 0.000 0.000 0.177 59 N C 0.714 176.237 175.510 0.022 0.000 1.066 59 N CA 0.384 53.447 53.050 0.022 0.000 0.895 59 N CB -0.099 38.403 38.487 0.024 0.000 0.988 59 N HN 0.052 nan 8.380 nan 0.000 0.457 60 S N 1.197 116.912 115.700 0.024 0.000 2.525 60 S HA 0.329 4.799 4.470 0.000 0.000 0.278 60 S C -1.849 172.763 174.600 0.020 0.000 1.234 60 S CA -1.420 56.794 58.200 0.024 0.000 1.058 60 S CB 1.400 64.617 63.200 0.028 0.000 0.983 60 S HN -0.097 nan 8.310 nan 0.000 0.495 61 P HA 0.140 nan 4.420 nan 0.000 0.242 61 P C 0.537 177.847 177.300 0.017 0.000 1.197 61 P CA 0.483 63.593 63.100 0.016 0.000 0.765 61 P CB 0.141 31.850 31.700 0.015 0.000 0.936 62 R N -0.301 120.211 120.500 0.019 0.000 2.334 62 R HA 0.080 4.420 4.340 0.000 0.000 0.220 62 R C 0.515 176.827 176.300 0.021 0.000 0.917 62 R CA -0.119 55.993 56.100 0.020 0.000 1.073 62 R CB -0.010 30.305 30.300 0.023 0.000 1.056 62 R HN 0.314 nan 8.270 nan 0.000 0.506 63 E N 0.761 120.973 120.200 0.020 0.000 2.406 63 E HA -0.069 4.281 4.350 0.000 0.000 0.247 63 E C 0.500 177.110 176.600 0.017 0.000 1.160 63 E CA 0.735 57.147 56.400 0.019 0.000 0.950 63 E CB 0.077 29.788 29.700 0.018 0.000 0.993 63 E HN 0.518 nan 8.360 nan 0.000 0.472 64 G N 3.772 112.582 108.800 0.017 0.000 2.316 64 G HA2 -0.233 3.727 3.960 0.000 0.000 0.203 64 G HA3 -0.233 3.727 3.960 0.000 0.000 0.203 64 G C 0.330 175.241 174.900 0.017 0.000 0.999 64 G CA -0.109 45.001 45.100 0.016 0.000 0.649 64 G HN 0.486 nan 8.290 nan 0.000 0.489 65 M N 1.215 120.827 119.600 0.019 0.000 2.247 65 M HA 0.381 4.861 4.480 0.000 0.000 0.326 65 M C 0.350 176.666 176.300 0.026 0.000 1.134 65 M CA -0.117 55.196 55.300 0.021 0.000 1.136 65 M CB 0.701 33.314 32.600 0.021 0.000 1.454 65 M HN 0.138 nan 8.290 nan 0.000 0.467 66 E N 1.717 121.935 120.200 0.029 0.000 2.344 66 E HA 0.107 4.457 4.350 0.000 0.000 0.270 66 E C -0.861 175.764 176.600 0.042 0.000 1.021 66 E CA 0.232 56.654 56.400 0.037 0.000 0.887 66 E CB 0.738 30.461 29.700 0.038 0.000 0.997 66 E HN 0.417 nan 8.360 nan 0.000 0.429 67 E N 1.796 122.025 120.200 0.049 0.000 2.263 67 E HA 0.190 4.540 4.350 0.000 0.000 0.268 67 E C -1.398 175.242 176.600 0.066 0.000 0.884 67 E CA -0.530 55.901 56.400 0.052 0.000 0.766 67 E CB 1.620 31.347 29.700 0.044 0.000 1.196 67 E HN 0.273 nan 8.360 nan 0.000 0.416 68 T N 2.452 117.053 114.554 0.078 0.000 2.749 68 T HA 0.328 4.678 4.350 0.000 0.000 0.295 68 T C -0.480 174.274 174.700 0.090 0.000 0.936 68 T CA -0.362 61.802 62.100 0.106 0.000 1.060 68 T CB 0.821 69.775 68.868 0.144 0.000 0.904 68 T HN 0.115 nan 8.240 nan 0.000 0.500 69 V N 6.832 126.801 119.914 0.092 0.000 2.540 69 V HA 0.400 4.520 4.120 0.000 0.000 0.302 69 V C -2.332 173.817 176.094 0.091 0.000 1.035 69 V CA -2.315 60.030 62.300 0.075 0.000 0.873 69 V CB 2.166 34.022 31.823 0.056 0.000 0.992 69 V HN 0.660 nan 8.190 nan 0.000 0.428 70 P HA 0.347 nan 4.420 nan 0.000 0.275 70 P C -1.195 176.143 177.300 0.063 0.000 1.227 70 P CA -0.101 63.046 63.100 0.078 0.000 0.781 70 P CB 1.174 32.901 31.700 0.045 0.000 0.906 71 V N 3.113 123.065 119.914 0.065 0.000 2.686 71 V HA 0.301 4.421 4.120 0.000 0.000 0.306 71 V C -0.666 175.446 176.094 0.030 0.000 1.065 71 V CA -0.372 61.956 62.300 0.046 0.000 0.894 71 V CB 2.385 34.235 31.823 0.044 0.000 1.004 71 V HN 0.469 nan 8.190 nan 0.000 0.424 72 T N 5.495 120.056 114.554 0.011 0.000 2.749 72 T HA 0.410 4.760 4.350 0.000 0.000 0.295 72 T C -0.153 174.521 174.700 -0.042 0.000 0.936 72 T CA -0.215 61.865 62.100 -0.033 0.000 1.060 72 T CB 1.080 69.923 68.868 -0.041 0.000 0.904 72 T HN 0.418 nan 8.240 nan 0.000 0.500 73 V N 5.708 125.544 119.914 -0.130 0.000 2.432 73 V HA 0.376 4.496 4.120 0.000 0.000 0.271 73 V C 0.173 176.146 176.094 -0.203 0.000 1.046 73 V CA -0.376 61.829 62.300 -0.157 0.000 0.945 73 V CB 0.293 31.948 31.823 -0.281 0.000 0.992 73 V HN 0.781 nan 8.190 nan 0.000 0.471 74 I N 4.207 124.759 120.570 -0.031 0.000 2.478 74 I HA 0.364 4.534 4.170 0.000 0.000 0.287 74 I C 0.109 176.303 176.117 0.127 0.000 1.042 74 I CA -0.463 60.848 61.300 0.019 0.000 1.067 74 I CB 2.097 40.191 38.000 0.156 0.000 1.233 74 I HN 0.561 nan 8.210 nan 0.000 0.431 75 E N 4.430 124.712 120.200 0.136 0.000 2.290 75 E HA 0.200 4.550 4.350 0.000 0.000 0.277 75 E C -0.342 176.418 176.600 0.266 0.000 1.035 75 E CA -0.077 56.464 56.400 0.235 0.000 0.873 75 E CB 0.969 30.829 29.700 0.267 0.000 1.029 75 E HN 0.555 nan 8.360 nan 0.000 0.419 76 T N 1.263 115.970 114.554 0.255 0.000 3.331 76 T HA 0.378 4.728 4.350 0.000 0.000 0.381 76 T C -2.652 172.245 174.700 0.328 0.000 1.656 76 T CA -2.216 60.073 62.100 0.314 0.000 1.453 76 T CB 0.708 69.750 68.868 0.289 0.000 1.066 76 T HN 0.085 nan 8.240 nan 0.000 0.655 77 P HA 0.386 nan 4.420 nan 0.000 0.277 77 P C -2.576 174.872 177.300 0.247 0.000 1.240 77 P CA -1.571 61.651 63.100 0.204 0.000 0.798 77 P CB -0.161 31.625 31.700 0.144 0.000 0.979 78 P HA 0.053 nan 4.420 nan 0.000 0.264 78 P C -0.219 177.093 177.300 0.020 0.000 1.183 78 P CA 0.947 64.153 63.100 0.177 0.000 0.763 78 P CB 0.213 31.962 31.700 0.082 0.000 0.807 79 M N 3.078 122.593 119.600 -0.141 0.000 2.494 79 M HA 0.411 4.891 4.480 0.000 0.000 0.300 79 M C 0.540 176.723 176.300 -0.196 0.000 1.189 79 M CA -0.590 54.540 55.300 -0.283 0.000 0.982 79 M CB 1.212 33.535 32.600 -0.461 0.000 1.534 79 M HN 0.095 nan 8.290 nan 0.000 0.488 80 R N 0.912 121.493 120.500 0.136 0.000 2.409 80 R HA 0.492 4.832 4.340 0.000 0.000 0.313 80 R C -1.073 175.410 176.300 0.305 0.000 0.953 80 R CA -0.547 55.702 56.100 0.249 0.000 0.849 80 R CB 1.267 31.697 30.300 0.216 0.000 1.171 80 R HN 0.784 nan 8.270 nan 0.000 0.458 81 A N 3.553 126.561 122.820 0.313 0.000 2.805 81 A HA 0.238 4.558 4.320 0.000 0.000 0.301 81 A C 1.192 178.752 177.584 -0.040 0.000 1.557 81 A CA -0.486 51.624 52.037 0.121 0.000 1.254 81 A CB -0.144 18.844 19.000 -0.020 0.000 1.114 81 A HN 0.522 nan 8.150 nan 0.000 0.553 82 V N 0.617 120.480 119.914 -0.086 0.000 2.970 82 V HA 0.195 4.315 4.120 0.000 0.000 0.260 82 V C 1.249 177.068 176.094 -0.459 0.000 1.100 82 V CA 1.529 63.712 62.300 -0.193 0.000 1.122 82 V CB -1.775 30.017 31.823 -0.052 0.000 0.721 82 V HN 1.013 nan 8.190 nan 0.000 0.483 83 A N -0.439 122.046 122.820 -0.558 0.000 2.581 83 A HA 0.771 5.091 4.320 0.000 0.000 0.290 83 A C -1.802 175.518 177.584 -0.441 0.000 1.119 83 A CA -0.417 51.162 52.037 -0.762 0.000 0.670 83 A CB 1.937 19.933 19.000 -1.673 0.000 1.280 83 A HN 0.033 nan 8.150 nan 0.000 0.425 84 L N 0.774 121.770 121.223 -0.377 0.000 2.409 84 L HA 0.705 5.045 4.340 0.000 0.000 0.272 84 L C -0.722 176.046 176.870 -0.169 0.000 0.980 84 L CA -0.328 54.384 54.840 -0.213 0.000 0.826 84 L CB 1.623 43.591 42.059 -0.152 0.000 1.268 84 L HN 0.981 nan 8.230 nan 0.000 0.407 85 R N 3.428 123.860 120.500 -0.113 0.000 2.711 85 R HA 0.858 5.198 4.340 0.000 0.000 0.284 85 R C -1.217 175.041 176.300 -0.071 0.000 0.968 85 R CA -0.392 55.649 56.100 -0.098 0.000 0.924 85 R CB 2.089 32.339 30.300 -0.084 0.000 1.162 85 R HN 0.799 nan 8.270 nan 0.000 0.465 86 A N 3.062 125.795 122.820 -0.146 0.000 2.365 86 A HA 0.582 4.902 4.320 0.000 0.000 0.318 86 A C -1.813 175.624 177.584 -0.245 0.000 1.091 86 A CA -0.529 51.458 52.037 -0.084 0.000 0.763 86 A CB 0.996 19.970 19.000 -0.043 0.000 1.248 86 A HN 0.666 nan 8.150 nan 0.000 0.442 87 Y N 0.955 121.255 120.300 0.001 0.000 2.335 87 Y HA 0.419 4.969 4.550 0.000 0.000 0.338 87 Y C 0.571 176.483 175.900 0.020 0.000 0.977 87 Y CA -0.533 57.579 58.100 0.019 0.000 1.114 87 Y CB 1.674 40.146 38.460 0.020 0.000 1.182 87 Y HN 0.792 nan 8.280 nan 0.000 0.463 88 E N 1.234 121.510 120.200 0.127 0.000 2.266 88 E HA 0.263 4.613 4.350 0.000 0.000 0.277 88 E C -1.222 175.440 176.600 0.104 0.000 1.018 88 E CA -0.926 55.531 56.400 0.095 0.000 0.840 88 E CB 1.120 30.857 29.700 0.062 0.000 1.082 88 E HN 0.372 nan 8.360 nan 0.000 0.395 89 D N 3.531 123.975 120.400 0.072 0.000 2.470 89 D HA 0.058 4.698 4.640 0.000 0.000 0.226 89 D C -0.365 175.943 176.300 0.012 0.000 1.196 89 D CA 0.128 54.156 54.000 0.047 0.000 0.979 89 D CB 0.314 41.133 40.800 0.031 0.000 1.059 89 D HN 0.491 nan 8.370 nan 0.000 0.515 90 T N -0.875 113.688 114.554 0.016 0.000 2.922 90 T HA 0.355 4.705 4.350 0.000 0.000 0.285 90 T C -1.840 172.744 174.700 -0.194 0.000 1.005 90 T CA -1.860 60.209 62.100 -0.051 0.000 1.061 90 T CB 1.834 70.748 68.868 0.076 0.000 1.007 90 T HN -0.114 nan 8.240 nan 0.000 0.502 91 P HA 0.070 nan 4.420 nan 0.000 0.239 91 P C -0.213 176.741 177.300 -0.576 0.000 1.184 91 P CA 0.663 63.436 63.100 -0.544 0.000 0.760 91 P CB -0.316 30.983 31.700 -0.669 0.000 0.884 92 Y N -2.199 118.124 120.300 0.037 0.000 2.555 92 Y HA 0.451 5.001 4.550 0.000 0.000 0.259 92 Y C 1.636 177.564 175.900 0.046 0.000 1.179 92 Y CA -0.132 57.991 58.100 0.039 0.000 1.230 92 Y CB 0.321 38.804 38.460 0.039 0.000 1.146 92 Y HN -0.032 nan 8.280 nan 0.000 0.526 93 G N 0.714 109.565 108.800 0.085 0.000 2.395 93 G HA2 -0.150 3.810 3.960 0.000 0.000 0.201 93 G HA3 -0.150 3.810 3.960 0.000 0.000 0.201 93 G C -1.029 173.930 174.900 0.097 0.000 1.206 93 G CA -0.994 44.157 45.100 0.085 0.000 1.210 93 G HN 0.084 nan 8.290 nan 0.000 0.557 94 Q N 0.972 120.849 119.800 0.127 0.000 2.381 94 Q HA 0.541 4.881 4.340 0.000 0.000 0.263 94 Q C -0.077 176.123 176.000 0.334 0.000 1.030 94 Q CA -0.394 55.526 55.803 0.195 0.000 0.772 94 Q CB 1.571 30.366 28.738 0.094 0.000 1.232 94 Q HN 0.429 nan 8.270 nan 0.000 0.476 95 R N 2.610 123.280 120.500 0.283 0.000 2.474 95 R HA 0.460 4.800 4.340 0.000 0.000 0.295 95 R C -2.473 173.882 176.300 0.091 0.000 0.980 95 R CA -2.053 54.177 56.100 0.217 0.000 0.934 95 R CB 0.952 31.343 30.300 0.153 0.000 1.101 95 R HN 0.313 nan 8.270 nan 0.000 0.469 96 P HA 0.003 nan 4.420 nan 0.000 0.269 96 P C -0.165 177.026 177.300 -0.181 0.000 1.215 96 P CA 0.014 62.867 63.100 -0.411 0.000 0.780 96 P CB 0.823 32.325 31.700 -0.330 0.000 0.898 97 L N 0.833 121.942 121.223 -0.190 0.000 2.783 97 L HA 0.277 4.617 4.340 0.000 0.000 0.174 97 L C 0.211 177.057 176.870 -0.040 0.000 1.235 97 L CA 0.932 55.728 54.840 -0.072 0.000 0.862 97 L CB 0.284 42.315 42.059 -0.046 0.000 1.249 97 L HN 0.451 nan 8.230 nan 0.000 0.518 98 T N -1.896 112.633 114.554 -0.042 0.000 2.821 98 T HA 0.430 4.780 4.350 0.000 0.000 0.306 98 T C -1.238 173.479 174.700 0.028 0.000 1.313 98 T CA -0.812 61.301 62.100 0.023 0.000 1.012 98 T CB 2.297 71.195 68.868 0.051 0.000 1.298 98 T HN 0.025 nan 8.240 nan 0.000 0.502 99 E N 0.367 120.641 120.200 0.124 0.000 2.238 99 E HA 0.618 4.968 4.350 0.000 0.000 0.267 99 E C -1.191 175.545 176.600 0.228 0.000 0.887 99 E CA -1.053 55.412 56.400 0.108 0.000 0.769 99 E CB 2.542 32.348 29.700 0.178 0.000 1.187 99 E HN 0.383 nan 8.360 nan 0.000 0.416 100 V N 2.950 122.892 119.914 0.047 0.000 2.347 100 V HA 0.315 4.435 4.120 0.000 0.000 0.280 100 V C -0.842 175.233 176.094 -0.032 0.000 1.021 100 V CA -0.693 61.694 62.300 0.145 0.000 0.847 100 V CB 0.101 31.944 31.823 0.033 0.000 0.990 100 V HN 0.604 nan 8.190 nan 0.000 0.444 101 W N 2.542 123.917 121.300 0.125 0.000 2.594 101 W HA 0.665 5.325 4.660 0.000 0.000 0.365 101 W C 1.035 177.564 176.519 0.018 0.000 1.196 101 W CA -0.344 57.001 57.345 -0.001 0.000 1.258 101 W CB 1.245 30.608 29.460 -0.162 0.000 1.405 101 W HN 0.653 nan 8.180 nan 0.000 0.640 102 T N -2.623 112.028 114.554 0.162 0.000 2.924 102 T HA 0.293 4.643 4.350 0.000 0.000 0.301 102 T C -0.077 174.575 174.700 -0.081 0.000 1.120 102 T CA 0.336 62.380 62.100 -0.093 0.000 0.940 102 T CB 0.901 69.559 68.868 -0.349 0.000 1.591 102 T HN 0.335 nan 8.240 nan 0.000 0.578 103 D N -0.915 119.370 120.400 -0.193 0.000 2.526 103 D HA 0.185 4.825 4.640 0.000 0.000 0.293 103 D C -0.124 176.138 176.300 -0.065 0.000 1.081 103 D CA 0.005 53.999 54.000 -0.011 0.000 0.924 103 D CB 0.487 41.306 40.800 0.031 0.000 1.498 103 D HN 0.650 nan 8.370 nan 0.000 0.497 104 E N 0.495 120.575 120.200 -0.199 0.000 2.044 104 E HA 0.295 4.645 4.350 0.000 0.000 0.282 104 E C -0.703 175.746 176.600 -0.253 0.000 1.031 104 E CA -0.198 56.136 56.400 -0.109 0.000 0.824 104 E CB 0.799 30.467 29.700 -0.053 0.000 1.076 104 E HN 0.062 nan 8.360 nan 0.000 0.395 105 F N 0.505 120.491 119.950 0.059 0.000 2.518 105 F HA 0.249 4.776 4.527 0.000 0.000 0.338 105 F C 0.827 176.679 175.800 0.088 0.000 1.065 105 F CA -0.834 57.207 58.000 0.069 0.000 1.012 105 F CB 0.919 39.949 39.000 0.050 0.000 1.297 105 F HN 0.396 nan 8.300 nan 0.000 0.489 106 H N 0.197 119.405 119.070 0.230 0.000 2.548 106 H HA 0.094 4.650 4.556 0.000 0.000 0.331 106 H C 1.023 176.436 175.328 0.141 0.000 1.093 106 H CA 0.324 56.467 56.048 0.159 0.000 1.367 106 H CB 1.789 31.656 29.762 0.175 0.000 1.455 106 H HN 0.768 nan 8.280 nan 0.000 0.519 107 S N 2.791 118.340 115.700 -0.252 0.000 2.423 107 S HA -0.187 4.283 4.470 0.000 0.000 0.238 107 S C 0.764 175.365 174.600 0.001 0.000 1.028 107 S CA 1.476 59.603 58.200 -0.120 0.000 1.000 107 S CB -0.034 63.055 63.200 -0.185 0.000 0.797 107 S HN 0.756 nan 8.310 nan 0.000 0.487 108 E N -0.165 120.108 120.200 0.120 0.000 2.869 108 E HA 0.318 4.668 4.350 0.000 0.000 0.207 108 E C 0.388 177.124 176.600 0.226 0.000 0.986 108 E CA -0.211 56.293 56.400 0.174 0.000 1.131 108 E CB 0.669 30.477 29.700 0.180 0.000 1.098 108 E HN 0.289 nan 8.360 nan 0.000 0.459 109 L N 1.368 122.726 121.223 0.225 0.000 2.558 109 L HA 0.046 4.386 4.340 0.000 0.000 0.225 109 L C 1.114 178.039 176.870 0.092 0.000 1.128 109 L CA 1.206 56.167 54.840 0.200 0.000 0.868 109 L CB 0.235 42.423 42.059 0.215 0.000 1.006 109 L HN 0.094 nan 8.230 nan 0.000 0.454 110 D N -1.509 118.917 120.400 0.042 0.000 2.325 110 D HA -0.074 4.566 4.640 0.000 0.000 0.234 110 D C 1.367 177.672 176.300 0.008 0.000 1.122 110 D CA -0.053 53.938 54.000 -0.014 0.000 0.850 110 D CB -0.008 40.761 40.800 -0.053 0.000 0.921 110 D HN 0.359 nan 8.370 nan 0.000 0.513 111 R N -0.211 120.314 120.500 0.043 0.000 2.280 111 R HA 0.099 4.439 4.340 0.000 0.000 0.195 111 R C 0.929 177.255 176.300 0.043 0.000 0.935 111 R CA 0.639 56.764 56.100 0.043 0.000 1.033 111 R CB 0.575 30.910 30.300 0.060 0.000 0.964 111 R HN 0.145 nan 8.270 nan 0.000 0.489 112 T N -0.677 113.908 114.554 0.051 0.000 3.250 112 T HA 0.261 4.611 4.350 0.000 0.000 0.265 112 T C 0.545 175.266 174.700 0.034 0.000 0.973 112 T CA -0.135 61.998 62.100 0.054 0.000 1.040 112 T CB 0.442 69.362 68.868 0.088 0.000 1.167 112 T HN -0.098 nan 8.240 nan 0.000 0.471 113 L N 1.837 123.076 121.223 0.027 0.000 2.416 113 L HA 0.496 4.836 4.340 0.000 0.000 0.262 113 L C -0.373 176.446 176.870 -0.084 0.000 1.093 113 L CA -0.808 54.021 54.840 -0.018 0.000 0.801 113 L CB 0.629 42.684 42.059 -0.007 0.000 1.191 113 L HN 0.081 nan 8.230 nan 0.000 0.459 114 D N 1.424 121.745 120.400 -0.131 0.000 2.499 114 D HA 0.177 4.817 4.640 0.000 0.000 0.225 114 D C -0.470 175.655 176.300 -0.293 0.000 1.124 114 D CA -0.151 53.746 54.000 -0.172 0.000 0.938 114 D CB 1.398 42.113 40.800 -0.142 0.000 1.014 114 D HN 0.055 nan 8.370 nan 0.000 0.517 115 V N 4.361 124.068 119.914 -0.345 0.000 2.509 115 V HA 0.002 4.122 4.120 0.000 0.000 0.297 115 V C -1.697 174.054 176.094 -0.572 0.000 1.014 115 V CA -0.838 61.108 62.300 -0.591 0.000 1.127 115 V CB 0.106 31.536 31.823 -0.654 0.000 0.925 115 V HN 0.322 nan 8.190 nan 0.000 0.480 116 P HA 0.175 nan 4.420 nan 0.000 0.268 116 P C 0.472 177.623 177.300 -0.248 0.000 1.204 116 P CA 0.011 62.866 63.100 -0.408 0.000 0.768 116 P CB 0.815 32.251 31.700 -0.441 0.000 0.842 117 E N 0.503 120.624 120.200 -0.132 0.000 2.290 117 E HA 0.045 4.395 4.350 0.000 0.000 0.199 117 E C -0.268 176.344 176.600 0.020 0.000 0.912 117 E CA 0.398 56.767 56.400 -0.052 0.000 0.924 117 E CB 0.421 30.084 29.700 -0.062 0.000 0.901 117 E HN 0.506 nan 8.360 nan 0.000 0.487 118 D N 0.331 120.744 120.400 0.021 0.000 2.440 118 D HA 0.211 4.851 4.640 0.000 0.000 0.252 118 D C -1.312 175.054 176.300 0.111 0.000 1.180 118 D CA -0.141 53.893 54.000 0.056 0.000 0.894 118 D CB 1.284 42.099 40.800 0.025 0.000 1.111 118 D HN 0.054 nan 8.370 nan 0.000 0.544 119 H N 0.532 119.618 119.070 0.027 0.000 2.821 119 H HA 0.344 4.900 4.556 0.000 0.000 0.373 119 H C -1.537 173.828 175.328 0.062 0.000 1.165 119 H CA -0.696 55.379 56.048 0.045 0.000 1.154 119 H CB 1.889 31.700 29.762 0.081 0.000 1.765 119 H HN 0.060 nan 8.280 nan 0.000 0.549 120 D N 4.199 124.281 120.400 -0.531 0.000 2.477 120 D HA 0.277 4.917 4.640 0.000 0.000 0.239 120 D C -2.019 173.998 176.300 -0.472 0.000 1.102 120 D CA -2.313 51.478 54.000 -0.348 0.000 0.901 120 D CB 1.465 42.146 40.800 -0.198 0.000 1.026 120 D HN 0.361 nan 8.370 nan 0.000 0.515 121 P HA -0.008 nan 4.420 nan 0.000 0.218 121 P C 0.851 178.136 177.300 -0.025 0.000 1.152 121 P CA 0.502 63.578 63.100 -0.039 0.000 0.826 121 P CB 0.474 32.235 31.700 0.101 0.000 0.790 122 D N 0.225 120.606 120.400 -0.033 0.000 2.092 122 D HA -0.165 4.475 4.640 0.000 0.000 0.193 122 D C 1.855 178.143 176.300 -0.019 0.000 0.994 122 D CA 1.822 55.811 54.000 -0.018 0.000 0.828 122 D CB -0.466 40.325 40.800 -0.015 0.000 0.963 122 D HN 0.112 nan 8.370 nan 0.000 0.450 123 A N 0.818 123.617 122.820 -0.034 0.000 2.119 123 A HA 0.189 4.509 4.320 0.000 0.000 0.216 123 A C 2.199 179.774 177.584 -0.015 0.000 1.152 123 A CA 1.318 53.341 52.037 -0.023 0.000 0.708 123 A CB -0.171 18.812 19.000 -0.028 0.000 0.805 123 A HN 0.243 nan 8.150 nan 0.000 0.460 124 A N -0.317 122.490 122.820 -0.022 0.000 1.930 124 A HA -0.054 4.266 4.320 0.000 0.000 0.215 124 A C 1.955 179.551 177.584 0.021 0.000 1.176 124 A CA 1.393 53.437 52.037 0.010 0.000 0.632 124 A CB -0.355 18.666 19.000 0.035 0.000 0.819 124 A HN 0.583 nan 8.150 nan 0.000 0.445 125 E N -0.242 119.968 120.200 0.015 0.000 2.150 125 E HA -0.204 4.146 4.350 0.000 0.000 0.193 125 E C 1.904 178.513 176.600 0.016 0.000 0.985 125 E CA 1.085 57.494 56.400 0.015 0.000 0.814 125 E CB -0.076 29.630 29.700 0.011 0.000 0.752 125 E HN 0.744 nan 8.360 nan 0.000 0.466 126 E N 0.300 120.507 120.200 0.012 0.000 2.106 126 E HA -0.230 4.120 4.350 0.000 0.000 0.192 126 E C 2.086 178.698 176.600 0.020 0.000 0.984 126 E CA 0.870 57.279 56.400 0.014 0.000 0.806 126 E CB 0.068 29.773 29.700 0.007 0.000 0.750 126 E HN 0.249 nan 8.360 nan 0.000 0.458 127 Q N 0.175 119.986 119.800 0.019 0.000 2.167 127 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 127 Q C 2.046 178.063 176.000 0.029 0.000 0.970 127 Q CA 1.145 56.961 55.803 0.022 0.000 0.855 127 Q CB 0.072 28.822 28.738 0.020 0.000 0.911 127 Q HN 0.364 nan 8.270 nan 0.000 0.438 128 I N -0.127 120.460 120.570 0.028 0.000 2.353 128 I HA -0.225 3.945 4.170 0.000 0.000 0.248 128 I C 2.160 178.316 176.117 0.065 0.000 1.119 128 I CA 0.897 62.216 61.300 0.031 0.000 1.417 128 I CB -0.188 37.818 38.000 0.010 0.000 1.078 128 I HN 0.123 nan 8.210 nan 0.000 0.421 129 R N 0.491 121.031 120.500 0.067 0.000 2.148 129 R HA -0.086 4.254 4.340 0.000 0.000 0.223 129 R C 1.412 177.763 176.300 0.085 0.000 1.088 129 R CA 0.929 57.090 56.100 0.101 0.000 0.985 129 R CB -0.221 30.120 30.300 0.068 0.000 0.880 129 R HN 0.336 nan 8.270 nan 0.000 0.451 130 D N 0.673 121.106 120.400 0.055 0.000 2.234 130 D HA 0.004 4.644 4.640 0.000 0.000 0.205 130 D C 1.617 177.943 176.300 0.044 0.000 0.962 130 D CA 0.870 54.892 54.000 0.035 0.000 0.855 130 D CB 0.158 40.972 40.800 0.024 0.000 0.951 130 D HN 0.186 nan 8.370 nan 0.000 0.500 131 A N -0.127 122.732 122.820 0.065 0.000 2.072 131 A HA -0.142 4.178 4.320 0.000 0.000 0.216 131 A C 1.898 179.552 177.584 0.117 0.000 1.156 131 A CA 1.008 53.087 52.037 0.071 0.000 0.701 131 A CB -0.421 18.615 19.000 0.060 0.000 0.816 131 A HN 0.181 nan 8.150 nan 0.000 0.458 132 H N -0.137 118.938 119.070 0.008 0.000 2.415 132 H HA 0.094 4.650 4.556 0.000 0.000 0.297 132 H C 1.798 177.128 175.328 0.004 0.000 1.048 132 H CA 1.674 57.725 56.048 0.006 0.000 1.365 132 H CB -0.097 29.667 29.762 0.004 0.000 1.421 132 H HN 0.558 nan 8.280 nan 0.000 0.533 133 E N -0.332 119.839 120.200 -0.049 0.000 2.150 133 E HA -0.084 4.266 4.350 0.000 0.000 0.193 133 E C 2.089 178.655 176.600 -0.058 0.000 0.985 133 E CA 0.720 57.053 56.400 -0.112 0.000 0.814 133 E CB -0.035 29.631 29.700 -0.058 0.000 0.752 133 E HN 0.547 nan 8.360 nan 0.000 0.466 134 A N -0.050 122.764 122.820 -0.009 0.000 2.014 134 A HA 0.057 4.377 4.320 0.000 0.000 0.218 134 A C 1.848 179.437 177.584 0.008 0.000 1.163 134 A CA 1.384 53.422 52.037 0.003 0.000 0.652 134 A CB -0.375 18.636 19.000 0.018 0.000 0.808 134 A HN 0.436 nan 8.150 nan 0.000 0.449 135 G N -1.296 107.520 108.800 0.027 0.000 2.141 135 G HA2 -0.182 3.778 3.960 0.000 0.000 0.231 135 G HA3 -0.182 3.778 3.960 0.000 0.000 0.231 135 G C 0.129 175.062 174.900 0.054 0.000 0.984 135 G CA 0.495 45.620 45.100 0.042 0.000 0.660 135 G HN 0.421 nan 8.290 nan 0.000 0.525 136 D N -0.440 119.995 120.400 0.059 0.000 2.398 136 D HA 0.199 4.839 4.640 0.000 0.000 0.210 136 D C 1.021 177.360 176.300 0.065 0.000 1.094 136 D CA -0.270 53.760 54.000 0.051 0.000 0.839 136 D CB 0.596 41.419 40.800 0.038 0.000 0.963 136 D HN 0.405 nan 8.370 nan 0.000 0.506 137 L N 1.144 122.417 121.223 0.085 0.000 2.410 137 L HA 0.363 4.703 4.340 0.000 0.000 0.273 137 L C 1.197 178.102 176.870 0.059 0.000 1.144 137 L CA 0.216 55.099 54.840 0.072 0.000 0.863 137 L CB 1.074 43.169 42.059 0.059 0.000 1.140 137 L HN -0.030 nan 8.230 nan 0.000 0.463 138 G N 3.585 112.433 108.800 0.079 0.000 3.287 138 G HA2 0.092 4.052 3.960 0.000 0.000 0.172 138 G HA3 0.092 4.052 3.960 0.000 0.000 0.172 138 G C -0.475 174.444 174.900 0.031 0.000 1.922 138 G CA 0.214 45.354 45.100 0.065 0.000 0.952 138 G HN 0.698 nan 8.290 nan 0.000 0.520 139 D N 0.002 120.415 120.400 0.022 0.000 2.163 139 D HA 0.396 5.036 4.640 0.000 0.000 0.248 139 D C -0.830 175.496 176.300 0.044 0.000 1.035 139 D CA -0.496 53.481 54.000 -0.038 0.000 0.872 139 D CB 2.056 42.779 40.800 -0.128 0.000 1.183 139 D HN 0.095 nan 8.370 nan 0.000 0.445 140 L N 1.805 123.016 121.223 -0.020 0.000 2.272 140 L HA 0.464 4.804 4.340 0.000 0.000 0.289 140 L C 0.616 177.447 176.870 -0.065 0.000 1.032 140 L CA -0.575 54.265 54.840 0.000 0.000 0.810 140 L CB 1.148 43.176 42.059 -0.053 0.000 1.205 140 L HN 0.173 nan 8.230 nan 0.000 0.422 141 R N 3.995 124.497 120.500 0.003 0.000 2.740 141 R HA 0.731 5.071 4.340 0.000 0.000 0.282 141 R C -1.208 175.051 176.300 -0.069 0.000 0.969 141 R CA -0.978 55.076 56.100 -0.077 0.000 0.918 141 R CB 2.184 32.475 30.300 -0.014 0.000 1.175 141 R HN 0.447 nan 8.270 nan 0.000 0.464 142 L N 2.734 123.889 121.223 -0.115 0.000 2.309 142 L HA 0.422 4.762 4.340 0.000 0.000 0.282 142 L C -0.042 176.779 176.870 -0.082 0.000 1.036 142 L CA -1.013 53.754 54.840 -0.122 0.000 0.806 142 L CB 1.400 43.376 42.059 -0.139 0.000 1.220 142 L HN 0.378 nan 8.230 nan 0.000 0.429 143 I N 2.727 123.217 120.570 -0.134 0.000 2.329 143 I HA 0.112 4.282 4.170 0.000 0.000 0.295 143 I C 0.484 176.581 176.117 -0.033 0.000 1.109 143 I CA 0.282 61.533 61.300 -0.083 0.000 1.297 143 I CB 0.191 38.073 38.000 -0.198 0.000 1.433 143 I HN 0.614 nan 8.210 nan 0.000 0.509 144 T N 6.147 120.741 114.554 0.067 0.000 2.902 144 T HA 0.487 4.837 4.350 0.000 0.000 0.280 144 T C -0.065 174.760 174.700 0.208 0.000 0.992 144 T CA -0.412 61.774 62.100 0.144 0.000 1.015 144 T CB 1.849 70.813 68.868 0.160 0.000 1.044 144 T HN 0.639 nan 8.240 nan 0.000 0.520 145 H N -0.383 118.724 119.070 0.062 0.000 3.037 145 H HA 0.506 5.062 4.556 0.000 0.000 0.355 145 H C -1.118 174.208 175.328 -0.003 0.000 1.263 145 H CA -0.724 55.355 56.048 0.051 0.000 1.129 145 H CB 1.287 31.105 29.762 0.093 0.000 1.861 145 H HN 0.757 nan 8.280 nan 0.000 0.546 146 T N -0.598 113.585 114.554 -0.619 0.000 2.948 146 T HA 0.581 4.931 4.350 0.000 0.000 0.285 146 T C -0.273 173.997 174.700 -0.716 0.000 1.019 146 T CA -0.779 61.017 62.100 -0.507 0.000 1.013 146 T CB 1.370 70.160 68.868 -0.129 0.000 1.117 146 T HN 0.326 nan 8.240 nan 0.000 0.533 147 V N 2.651 122.368 119.914 -0.329 0.000 2.266 147 V HA 0.299 4.419 4.120 0.000 0.000 0.266 147 V C -1.960 174.064 176.094 -0.117 0.000 1.036 147 V CA -1.532 60.612 62.300 -0.260 0.000 0.828 147 V CB 0.578 32.275 31.823 -0.210 0.000 1.081 147 V HN 0.744 nan 8.190 nan 0.000 0.449 148 P HA -0.054 nan 4.420 nan 0.000 0.223 148 P C 1.156 178.356 177.300 -0.167 0.000 1.151 148 P CA 0.762 63.719 63.100 -0.238 0.000 0.787 148 P CB 0.413 31.976 31.700 -0.227 0.000 0.788 149 D N -0.527 119.831 120.400 -0.070 0.000 2.310 149 D HA -0.065 4.575 4.640 0.000 0.000 0.212 149 D C 1.864 178.163 176.300 -0.002 0.000 0.965 149 D CA 0.821 54.817 54.000 -0.008 0.000 0.879 149 D CB -0.373 40.483 40.800 0.093 0.000 0.921 149 D HN -0.007 nan 8.370 nan 0.000 0.510 150 A N -0.432 122.381 122.820 -0.012 0.000 2.016 150 A HA 0.067 4.387 4.320 0.000 0.000 0.217 150 A C 0.982 178.570 177.584 0.006 0.000 1.162 150 A CA 0.302 52.349 52.037 0.017 0.000 0.662 150 A CB 0.137 19.156 19.000 0.031 0.000 0.812 150 A HN 0.081 nan 8.150 nan 0.000 0.450 151 V N 1.079 120.967 119.914 -0.043 0.000 2.385 151 V HA 0.184 4.304 4.120 0.000 0.000 0.269 151 V C -1.733 174.302 176.094 -0.098 0.000 1.043 151 V CA -0.847 61.419 62.300 -0.056 0.000 0.906 151 V CB 1.232 32.986 31.823 -0.116 0.000 0.995 151 V HN 0.242 nan 8.190 nan 0.000 0.467 152 P HA 0.012 nan 4.420 nan 0.000 0.227 152 P C 1.353 178.554 177.300 -0.165 0.000 1.161 152 P CA 0.662 63.706 63.100 -0.094 0.000 0.788 152 P CB 0.356 32.023 31.700 -0.055 0.000 0.822 153 S N -1.166 114.367 115.700 -0.279 0.000 2.527 153 S HA 0.061 4.531 4.470 0.000 0.000 0.222 153 S C 0.807 175.145 174.600 -0.436 0.000 0.985 153 S CA 0.230 58.144 58.200 -0.477 0.000 0.921 153 S CB -0.185 62.402 63.200 -1.023 0.000 0.772 153 S HN -0.071 nan 8.310 nan 0.000 0.529 154 V N 3.413 123.140 119.914 -0.311 0.000 2.370 154 V HA 0.229 4.349 4.120 0.000 0.000 0.279 154 V C -1.751 174.240 176.094 -0.172 0.000 1.029 154 V CA -1.526 60.635 62.300 -0.233 0.000 0.870 154 V CB 1.351 32.982 31.823 -0.320 0.000 0.984 154 V HN 0.111 nan 8.190 nan 0.000 0.451 155 P HA -0.044 nan 4.420 nan 0.000 0.225 155 P C 0.359 177.620 177.300 -0.065 0.000 1.156 155 P CA 0.491 63.544 63.100 -0.078 0.000 0.787 155 P CB 0.152 31.821 31.700 -0.051 0.000 0.802 156 K N 1.137 121.490 120.400 -0.079 0.000 2.322 156 K HA 0.098 4.418 4.320 0.000 0.000 0.283 156 K C 0.203 176.761 176.600 -0.070 0.000 1.042 156 K CA 0.170 56.423 56.287 -0.057 0.000 0.958 156 K CB 0.658 33.137 32.500 -0.035 0.000 0.984 156 K HN -0.026 nan 8.250 nan 0.000 0.473 157 K N 2.667 123.053 120.400 -0.023 0.000 2.391 157 K HA 0.028 4.349 4.320 0.000 0.000 0.197 157 K C 0.108 176.729 176.600 0.035 0.000 1.087 157 K CA -0.086 56.201 56.287 0.001 0.000 1.012 157 K CB 0.449 32.963 32.500 0.022 0.000 0.925 157 K HN 0.497 nan 8.250 nan 0.000 0.547 158 K N 3.522 123.944 120.400 0.037 0.000 2.294 158 K HA 0.096 4.416 4.320 0.000 0.000 0.288 158 K C -2.599 174.046 176.600 0.075 0.000 1.072 158 K CA -1.751 54.573 56.287 0.063 0.000 0.960 158 K CB 0.325 32.857 32.500 0.053 0.000 1.043 158 K HN -0.220 nan 8.250 nan 0.000 0.455 159 P HA -0.035 nan 4.420 nan 0.000 0.265 159 P C -1.275 176.096 177.300 0.118 0.000 1.193 159 P CA 0.066 63.228 63.100 0.103 0.000 0.765 159 P CB 0.505 32.338 31.700 0.222 0.000 0.823 160 D N 2.513 122.967 120.400 0.090 0.000 2.347 160 D HA 0.164 4.804 4.640 0.000 0.000 0.235 160 D C -0.110 176.240 176.300 0.084 0.000 1.149 160 D CA -0.010 54.042 54.000 0.088 0.000 0.850 160 D CB 0.653 41.499 40.800 0.077 0.000 1.061 160 D HN -0.010 nan 8.370 nan 0.000 0.487 161 V N 4.181 124.172 119.914 0.128 0.000 2.481 161 V HA 0.567 4.687 4.120 0.000 0.000 0.286 161 V C 0.470 176.643 176.094 0.132 0.000 1.042 161 V CA -0.525 61.873 62.300 0.164 0.000 0.928 161 V CB 1.264 33.210 31.823 0.205 0.000 0.986 161 V HN 0.482 nan 8.190 nan 0.000 0.462 162 M N 1.985 121.669 119.600 0.139 0.000 2.520 162 M HA 0.633 5.113 4.480 0.000 0.000 0.280 162 M C -1.100 175.304 176.300 0.173 0.000 1.232 162 M CA -0.655 54.735 55.300 0.150 0.000 0.892 162 M CB 1.983 34.667 32.600 0.140 0.000 1.728 162 M HN 0.632 nan 8.290 nan 0.000 0.475 163 E N 1.066 121.392 120.200 0.210 0.000 2.283 163 E HA 0.640 4.990 4.350 0.000 0.000 0.278 163 E C -1.126 175.636 176.600 0.270 0.000 1.027 163 E CA -0.017 56.506 56.400 0.205 0.000 0.843 163 E CB 1.260 31.097 29.700 0.228 0.000 1.062 163 E HN 0.732 nan 8.360 nan 0.000 0.401 164 T N 3.847 118.442 114.554 0.069 0.000 2.921 164 T HA 0.277 4.627 4.350 0.000 0.000 0.297 164 T C -0.499 173.880 174.700 -0.536 0.000 1.013 164 T CA -0.702 61.293 62.100 -0.176 0.000 0.990 164 T CB 1.367 70.241 68.868 0.010 0.000 1.023 164 T HN 0.407 nan 8.240 nan 0.000 0.447 165 R N 1.827 121.568 120.500 -1.265 0.000 2.539 165 R HA 0.587 4.927 4.340 0.000 0.000 0.275 165 R C -1.008 174.946 176.300 -0.578 0.000 1.077 165 R CA -0.312 55.203 56.100 -0.976 0.000 1.097 165 R CB 0.486 29.927 30.300 -1.431 0.000 1.018 165 R HN 0.411 nan 8.270 nan 0.000 0.483 166 V N 2.921 122.618 119.914 -0.362 0.000 2.448 166 V HA 0.705 4.825 4.120 0.000 0.000 0.295 166 V C 0.365 176.340 176.094 -0.198 0.000 1.025 166 V CA -0.307 61.856 62.300 -0.229 0.000 0.859 166 V CB 1.586 33.324 31.823 -0.143 0.000 0.988 166 V HN 1.019 nan 8.190 nan 0.000 0.431 167 G N 1.703 110.399 108.800 -0.174 0.000 2.649 167 G HA2 0.687 4.647 3.960 0.000 0.000 0.290 167 G HA3 0.687 4.647 3.960 0.000 0.000 0.290 167 G C 0.174 174.993 174.900 -0.135 0.000 1.426 167 G CA 0.352 45.367 45.100 -0.142 0.000 0.794 167 G HN 1.292 nan 8.290 nan 0.000 0.483 168 G N -1.578 107.154 108.800 -0.112 0.000 3.638 168 G HA2 0.384 4.344 3.960 0.000 0.000 0.196 168 G HA3 0.384 4.344 3.960 0.000 0.000 0.196 168 G C 0.770 175.613 174.900 -0.096 0.000 1.315 168 G CA 0.858 45.893 45.100 -0.110 0.000 0.944 168 G HN 1.836 nan 8.290 nan 0.000 0.434 169 G N 0.453 109.190 108.800 -0.105 0.000 2.736 169 G HA2 0.631 4.591 3.960 0.000 0.000 0.229 169 G HA3 0.631 4.591 3.960 0.000 0.000 0.229 169 G C 0.540 175.404 174.900 -0.059 0.000 1.380 169 G CA 0.908 45.960 45.100 -0.081 0.000 1.040 169 G HN 1.532 nan 8.290 nan 0.000 0.568 170 S N -0.693 114.983 115.700 -0.041 0.000 2.580 170 S HA 0.197 4.667 4.470 0.000 0.000 0.274 170 S C 1.652 176.235 174.600 -0.029 0.000 1.329 170 S CA 0.007 58.196 58.200 -0.018 0.000 1.036 170 S CB 1.448 64.651 63.200 0.006 0.000 0.919 170 S HN 1.250 nan 8.310 nan 0.000 0.515 171 V N 0.643 120.541 119.914 -0.027 0.000 2.527 171 V HA -0.170 3.950 4.120 0.000 0.000 0.255 171 V C 2.126 178.111 176.094 -0.183 0.000 1.081 171 V CA 2.118 64.352 62.300 -0.110 0.000 1.092 171 V CB -1.858 29.897 31.823 -0.113 0.000 0.673 171 V HN 0.826 nan 8.190 nan 0.000 0.470 172 S N 0.240 115.940 115.700 0.000 0.000 2.348 172 S HA -0.104 4.366 4.470 0.000 0.000 0.219 172 S C 1.721 176.331 174.600 0.016 0.000 1.033 172 S CA 1.269 59.520 58.200 0.084 0.000 0.974 172 S CB -0.407 62.916 63.200 0.205 0.000 0.868 172 S HN 0.630 nan 8.310 nan 0.000 0.459 173 D N 1.241 121.645 120.400 0.007 0.000 2.312 173 D HA -0.050 4.590 4.640 0.000 0.000 0.211 173 D C 2.021 178.318 176.300 -0.005 0.000 0.964 173 D CA 0.571 54.571 54.000 -0.000 0.000 0.877 173 D CB -0.076 40.717 40.800 -0.011 0.000 0.924 173 D HN 0.537 nan 8.370 nan 0.000 0.515 174 R N 0.081 120.560 120.500 -0.034 0.000 2.210 174 R HA 0.153 4.493 4.340 0.000 0.000 0.203 174 R C 2.235 178.526 176.300 -0.015 0.000 1.010 174 R CA 0.136 56.219 56.100 -0.028 0.000 1.008 174 R CB -0.610 29.643 30.300 -0.078 0.000 0.923 174 R HN 0.116 nan 8.270 nan 0.000 0.469 175 L N 1.284 122.475 121.223 -0.054 0.000 2.056 175 L HA -0.121 4.219 4.340 0.000 0.000 0.207 175 L C 1.030 177.881 176.870 -0.032 0.000 1.078 175 L CA 1.690 56.490 54.840 -0.065 0.000 0.749 175 L CB -0.164 41.833 42.059 -0.103 0.000 0.901 175 L HN 0.183 nan 8.230 nan 0.000 0.433 176 D N -1.560 118.836 120.400 -0.007 0.000 2.183 176 D HA -0.204 4.436 4.640 0.000 0.000 0.203 176 D C 1.897 178.201 176.300 0.006 0.000 0.969 176 D CA 1.046 55.047 54.000 0.001 0.000 0.842 176 D CB -0.109 40.700 40.800 0.015 0.000 0.957 176 D HN 0.435 nan 8.370 nan 0.000 0.484 177 H N 0.655 119.688 119.070 -0.062 0.000 2.353 177 H HA 0.034 4.590 4.556 0.000 0.000 0.300 177 H C 1.874 177.153 175.328 -0.082 0.000 1.090 177 H CA 1.945 57.951 56.048 -0.070 0.000 1.327 177 H CB -0.061 29.654 29.762 -0.078 0.000 1.383 177 H HN 0.051 nan 8.280 nan 0.000 0.508 178 A N 0.566 123.348 122.820 -0.065 0.000 1.877 178 A HA -0.113 4.207 4.320 0.000 0.000 0.216 178 A C 2.528 180.024 177.584 -0.148 0.000 1.186 178 A CA 1.564 53.526 52.037 -0.126 0.000 0.620 178 A CB -0.992 17.957 19.000 -0.085 0.000 0.822 178 A HN 0.471 nan 8.150 nan 0.000 0.443 179 L N -0.532 120.627 121.223 -0.106 0.000 2.079 179 L HA -0.210 4.130 4.340 0.000 0.000 0.210 179 L C 2.328 179.137 176.870 -0.102 0.000 1.081 179 L CA 1.536 56.322 54.840 -0.090 0.000 0.752 179 L CB -0.483 41.542 42.059 -0.056 0.000 0.896 179 L HN 0.396 nan 8.230 nan 0.000 0.433 180 D N 0.292 120.614 120.400 -0.129 0.000 2.144 180 D HA -0.140 4.500 4.640 0.000 0.000 0.200 180 D C 2.182 178.391 176.300 -0.151 0.000 0.978 180 D CA 1.185 55.105 54.000 -0.133 0.000 0.833 180 D CB 0.133 40.841 40.800 -0.152 0.000 0.961 180 D HN 0.333 nan 8.370 nan 0.000 0.470 181 I N -0.022 120.424 120.570 -0.207 0.000 2.252 181 I HA -0.200 3.970 4.170 0.000 0.000 0.245 181 I C 2.537 178.586 176.117 -0.113 0.000 1.102 181 I CA 0.409 61.604 61.300 -0.174 0.000 1.385 181 I CB -0.323 37.541 38.000 -0.227 0.000 1.064 181 I HN -0.139 nan 8.210 nan 0.000 0.414 182 V N 1.117 120.957 119.914 -0.123 0.000 2.295 182 V HA -0.226 3.894 4.120 0.000 0.000 0.246 182 V C 2.476 178.519 176.094 -0.085 0.000 1.049 182 V CA 1.766 64.001 62.300 -0.110 0.000 1.024 182 V CB -0.706 31.041 31.823 -0.126 0.000 0.648 182 V HN 0.425 nan 8.190 nan 0.000 0.447 183 E N 0.129 120.286 120.200 -0.071 0.000 2.333 183 E HA -0.174 4.176 4.350 0.000 0.000 0.198 183 E C 1.729 178.303 176.600 -0.044 0.000 1.007 183 E CA 1.056 57.426 56.400 -0.050 0.000 0.845 183 E CB -0.335 29.342 29.700 -0.039 0.000 0.766 183 E HN 0.681 nan 8.360 nan 0.000 0.507 184 D N -0.580 119.793 120.400 -0.046 0.000 2.144 184 D HA 0.010 4.651 4.640 0.000 0.000 0.207 184 D C 1.573 177.858 176.300 -0.025 0.000 0.970 184 D CA 1.623 55.605 54.000 -0.030 0.000 0.853 184 D CB 0.359 41.144 40.800 -0.025 0.000 1.007 184 D HN 0.389 nan 8.370 nan 0.000 0.469 185 G N -1.561 107.222 108.800 -0.029 0.000 4.080 185 G HA2 0.147 4.107 3.960 0.000 0.000 0.219 185 G HA3 0.147 4.107 3.960 0.000 0.000 0.219 185 G C 1.003 175.903 174.900 0.002 0.000 0.843 185 G CA 0.423 45.508 45.100 -0.025 0.000 0.856 185 G HN 0.542 nan 8.290 nan 0.000 0.616 186 G N 0.223 109.035 108.800 0.021 0.000 2.143 186 G HA2 -0.261 3.699 3.960 0.000 0.000 0.249 186 G HA3 -0.261 3.699 3.960 0.000 0.000 0.249 186 G C 0.061 175.108 174.900 0.245 0.000 0.981 186 G CA 0.926 46.078 45.100 0.088 0.000 0.665 186 G HN 0.968 nan 8.290 nan 0.000 0.528 187 E N 1.671 121.968 120.200 0.163 0.000 2.351 187 E HA 0.350 4.700 4.350 0.000 0.000 0.266 187 E C 0.308 177.045 176.600 0.229 0.000 1.031 187 E CA -0.298 56.197 56.400 0.158 0.000 0.911 187 E CB 0.122 29.877 29.700 0.092 0.000 0.986 187 E HN 0.641 nan 8.360 nan 0.000 0.446 188 H N 1.779 120.921 119.070 0.121 0.000 2.947 188 H HA 0.598 5.154 4.556 0.000 0.000 0.354 188 H C -1.397 174.038 175.328 0.178 0.000 1.085 188 H CA -0.947 55.173 56.048 0.119 0.000 1.253 188 H CB 0.790 30.627 29.762 0.126 0.000 1.757 188 H HN 0.427 nan 8.280 nan 0.000 0.523 189 A N 2.416 125.252 122.820 0.026 0.000 2.298 189 A HA 0.417 4.737 4.320 0.000 0.000 0.302 189 A C 1.340 178.549 177.584 -0.625 0.000 1.177 189 A CA -0.586 51.334 52.037 -0.194 0.000 0.912 189 A CB 0.863 19.788 19.000 -0.124 0.000 1.331 189 A HN 0.837 nan 8.150 nan 0.000 0.504 190 M N 0.082 119.164 119.600 -0.863 0.000 2.394 190 M HA -0.090 4.390 4.480 0.000 0.000 0.264 190 M C 1.058 177.153 176.300 -0.342 0.000 1.073 190 M CA 1.303 56.085 55.300 -0.863 0.000 1.111 190 M CB -0.285 31.900 32.600 -0.693 0.000 1.401 190 M HN 0.758 nan 8.290 nan 0.000 0.448 191 N N 0.491 119.038 118.700 -0.255 0.000 2.289 191 N HA -0.174 4.566 4.740 0.000 0.000 0.184 191 N C 1.010 176.450 175.510 -0.117 0.000 1.016 191 N CA 1.420 54.381 53.050 -0.149 0.000 0.872 191 N CB -0.627 37.789 38.487 -0.118 0.000 0.973 191 N HN 0.499 nan 8.380 nan 0.000 0.433 192 D N 0.714 121.044 120.400 -0.117 0.000 2.144 192 D HA 0.003 4.643 4.640 0.000 0.000 0.200 192 D C 1.942 178.180 176.300 -0.103 0.000 0.978 192 D CA 0.792 54.751 54.000 -0.069 0.000 0.833 192 D CB 0.304 41.105 40.800 0.001 0.000 0.961 192 D HN 0.366 nan 8.370 nan 0.000 0.470 193 I N -1.412 119.066 120.570 -0.154 0.000 3.194 193 I HA 0.026 4.196 4.170 0.000 0.000 0.271 193 I C 0.280 176.092 176.117 -0.508 0.000 1.150 193 I CA 0.111 61.220 61.300 -0.318 0.000 1.440 193 I CB 0.209 38.004 38.000 -0.342 0.000 1.276 193 I HN -0.251 nan 8.210 nan 0.000 0.457 194 F N 1.331 121.195 119.950 -0.144 0.000 2.450 194 F HA 0.571 5.098 4.527 0.000 0.000 0.332 194 F C 0.380 176.093 175.800 -0.145 0.000 1.093 194 F CA -0.710 57.208 58.000 -0.136 0.000 1.003 194 F CB 1.141 40.033 39.000 -0.180 0.000 1.151 194 F HN -0.162 nan 8.300 nan 0.000 0.474 195 R N 1.874 122.414 120.500 0.067 0.000 2.589 195 R HA 0.794 5.134 4.340 0.000 0.000 0.293 195 R C -0.919 175.380 176.300 -0.000 0.000 0.963 195 R CA -0.600 55.499 56.100 -0.002 0.000 0.905 195 R CB 1.346 31.632 30.300 -0.024 0.000 1.144 195 R HN 0.780 nan 8.270 nan 0.000 0.459 196 A N 2.043 124.838 122.820 -0.043 0.000 2.498 196 A HA 0.433 4.753 4.320 0.000 0.000 0.239 196 A C 1.187 178.731 177.584 -0.066 0.000 1.068 196 A CA 0.705 52.705 52.037 -0.062 0.000 0.766 196 A CB -0.410 18.547 19.000 -0.072 0.000 1.003 196 A HN 1.404 nan 8.150 nan 0.000 0.497 197 G N 1.180 109.923 108.800 -0.095 0.000 2.194 197 G HA2 -0.186 3.774 3.960 0.000 0.000 0.236 197 G HA3 -0.186 3.774 3.960 0.000 0.000 0.236 197 G C 0.075 174.845 174.900 -0.217 0.000 0.987 197 G CA 0.439 45.454 45.100 -0.141 0.000 0.635 197 G HN 0.859 nan 8.290 nan 0.000 0.520 198 E N -0.614 119.507 120.200 -0.132 0.000 2.318 198 E HA 0.522 4.872 4.350 0.000 0.000 0.265 198 E C -0.660 175.869 176.600 -0.118 0.000 1.069 198 E CA -0.678 55.672 56.400 -0.082 0.000 0.893 198 E CB 0.691 30.441 29.700 0.083 0.000 1.076 198 E HN 0.342 nan 8.360 nan 0.000 0.414 199 Y N 0.459 120.823 120.300 0.106 0.000 2.341 199 Y HA 0.436 4.986 4.550 0.000 0.000 0.340 199 Y C 0.332 176.328 175.900 0.160 0.000 0.997 199 Y CA -0.624 57.540 58.100 0.107 0.000 1.149 199 Y CB 1.371 39.879 38.460 0.080 0.000 1.171 199 Y HN 0.461 nan 8.280 nan 0.000 0.494 200 A N 2.180 125.189 122.820 0.315 0.000 2.344 200 A HA 0.712 5.032 4.320 0.000 0.000 0.307 200 A C -1.304 176.426 177.584 0.244 0.000 1.151 200 A CA -0.856 51.365 52.037 0.306 0.000 0.842 200 A CB 1.064 20.194 19.000 0.217 0.000 1.350 200 A HN 0.605 nan 8.150 nan 0.000 0.459 201 D N 0.788 121.329 120.400 0.235 0.000 2.440 201 D HA 0.450 5.090 4.640 0.000 0.000 0.239 201 D C -0.974 175.412 176.300 0.143 0.000 1.084 201 D CA 0.019 54.126 54.000 0.179 0.000 0.843 201 D CB 1.643 42.561 40.800 0.196 0.000 1.097 201 D HN 0.143 nan 8.370 nan 0.000 0.531 202 V N 1.824 121.733 119.914 -0.007 0.000 2.385 202 V HA 0.612 4.732 4.120 0.000 0.000 0.269 202 V C 0.431 176.414 176.094 -0.185 0.000 1.043 202 V CA -0.708 61.461 62.300 -0.219 0.000 0.906 202 V CB 1.005 32.628 31.823 -0.333 0.000 0.995 202 V HN 0.628 nan 8.190 nan 0.000 0.467 203 A N 4.150 126.820 122.820 -0.250 0.000 2.304 203 A HA 0.938 5.258 4.320 0.000 0.000 0.323 203 A C 0.298 177.668 177.584 -0.357 0.000 1.195 203 A CA 0.020 51.835 52.037 -0.370 0.000 0.826 203 A CB 1.255 19.789 19.000 -0.775 0.000 1.184 203 A HN 1.124 nan 8.150 nan 0.000 0.496 204 G N -0.032 108.593 108.800 -0.291 0.000 2.698 204 G HA2 0.523 4.483 3.960 0.000 0.000 0.293 204 G HA3 0.523 4.483 3.960 0.000 0.000 0.293 204 G C -1.482 173.273 174.900 -0.240 0.000 1.437 204 G CA -0.463 44.476 45.100 -0.269 0.000 0.852 204 G HN 0.802 nan 8.290 nan 0.000 0.499 205 V N 2.071 121.824 119.914 -0.268 0.000 2.432 205 V HA 0.384 4.504 4.120 0.000 0.000 0.271 205 V C 1.315 177.238 176.094 -0.285 0.000 1.046 205 V CA -0.074 62.039 62.300 -0.312 0.000 0.945 205 V CB 0.736 32.272 31.823 -0.479 0.000 0.992 205 V HN 1.081 nan 8.190 nan 0.000 0.471 206 T N 3.508 117.929 114.554 -0.220 0.000 2.663 206 T HA 0.156 4.506 4.350 0.000 0.000 0.325 206 T C 0.156 174.761 174.700 -0.158 0.000 1.059 206 T CA -0.524 61.474 62.100 -0.171 0.000 1.039 206 T CB 0.249 69.038 68.868 -0.131 0.000 0.996 206 T HN 0.581 nan 8.240 nan 0.000 0.539 207 K N 0.588 120.923 120.400 -0.107 0.000 2.401 207 K HA 0.364 4.684 4.320 0.000 0.000 0.278 207 K C 0.793 177.369 176.600 -0.041 0.000 1.018 207 K CA -0.148 56.103 56.287 -0.060 0.000 0.981 207 K CB 0.352 32.819 32.500 -0.054 0.000 0.933 207 K HN 0.794 nan 8.250 nan 0.000 0.477 208 G N 2.509 111.326 108.800 0.029 0.000 2.365 208 G HA2 0.037 3.997 3.960 0.000 0.000 0.293 208 G HA3 0.037 3.997 3.960 0.000 0.000 0.293 208 G C 0.100 174.984 174.900 -0.026 0.000 1.128 208 G CA -0.417 44.703 45.100 0.035 0.000 0.971 208 G HN 0.603 nan 8.290 nan 0.000 0.422 209 K N 2.118 122.481 120.400 -0.062 0.000 2.358 209 K HA 0.297 4.617 4.320 0.000 0.000 0.200 209 K C 1.555 178.122 176.600 -0.055 0.000 1.030 209 K CA 0.239 56.492 56.287 -0.057 0.000 1.097 209 K CB 0.697 33.157 32.500 -0.066 0.000 0.862 209 K HN 0.845 nan 8.250 nan 0.000 0.534 210 G N 1.794 110.556 108.800 -0.064 0.000 2.562 210 G HA2 -0.316 3.644 3.960 0.000 0.000 0.250 210 G HA3 -0.316 3.644 3.960 0.000 0.000 0.250 210 G C -0.123 174.749 174.900 -0.046 0.000 1.269 210 G CA -0.056 45.010 45.100 -0.057 0.000 0.919 210 G HN 0.252 nan 8.290 nan 0.000 0.574 211 T N -0.698 113.837 114.554 -0.031 0.000 2.727 211 T HA 0.661 5.011 4.350 0.000 0.000 0.298 211 T C -0.184 174.510 174.700 -0.009 0.000 0.942 211 T CA -0.339 61.753 62.100 -0.014 0.000 0.997 211 T CB 1.637 70.502 68.868 -0.005 0.000 0.917 211 T HN 0.678 nan 8.240 nan 0.000 0.487 212 Q N 2.108 121.903 119.800 -0.009 0.000 2.348 212 Q HA 0.583 4.923 4.340 0.000 0.000 0.271 212 Q C 0.543 176.555 176.000 0.021 0.000 1.067 212 Q CA -0.829 54.972 55.803 -0.003 0.000 0.839 212 Q CB 2.286 31.011 28.738 -0.021 0.000 1.354 212 Q HN 0.891 nan 8.270 nan 0.000 0.447 213 G N 0.971 109.792 108.800 0.035 0.000 2.651 213 G HA2 0.211 4.171 3.960 0.000 0.000 0.260 213 G HA3 0.211 4.171 3.960 0.000 0.000 0.260 213 G C -1.740 173.224 174.900 0.107 0.000 1.216 213 G CA -0.896 44.245 45.100 0.069 0.000 0.913 213 G HN 0.335 nan 8.290 nan 0.000 0.535 214 P HA -0.123 nan 4.420 nan 0.000 0.216 214 P C 2.077 179.502 177.300 0.208 0.000 1.153 214 P CA 0.742 63.998 63.100 0.261 0.000 0.858 214 P CB 0.081 31.897 31.700 0.193 0.000 0.789 215 V N 0.026 120.016 119.914 0.127 0.000 2.295 215 V HA -0.252 3.868 4.120 0.000 0.000 0.246 215 V C 2.465 178.602 176.094 0.072 0.000 1.049 215 V CA 1.890 64.247 62.300 0.095 0.000 1.024 215 V CB -0.902 30.963 31.823 0.069 0.000 0.648 215 V HN 0.150 nan 8.190 nan 0.000 0.447 216 K N -0.123 120.306 120.400 0.048 0.000 2.021 216 K HA -0.112 4.208 4.320 0.000 0.000 0.205 216 K C 2.463 179.050 176.600 -0.022 0.000 1.047 216 K CA 0.990 57.283 56.287 0.010 0.000 0.943 216 K CB -0.100 32.397 32.500 -0.005 0.000 0.725 216 K HN 0.226 nan 8.250 nan 0.000 0.439 217 R N -0.616 119.858 120.500 -0.044 0.000 2.080 217 R HA -0.151 4.189 4.340 0.000 0.000 0.236 217 R C 0.776 176.876 176.300 -0.333 0.000 1.137 217 R CA 2.104 58.070 56.100 -0.224 0.000 0.943 217 R CB -0.095 30.041 30.300 -0.273 0.000 0.846 217 R HN 0.301 nan 8.270 nan 0.000 0.431 218 W N -0.671 120.638 121.300 0.015 0.000 2.846 218 W HA 0.388 5.048 4.660 0.000 0.000 0.391 218 W C 0.516 177.040 176.519 0.008 0.000 1.011 218 W CA 0.037 57.389 57.345 0.011 0.000 1.832 218 W CB 0.643 30.112 29.460 0.015 0.000 1.151 218 W HN 0.300 nan 8.180 nan 0.000 0.582 219 G N 2.143 111.045 108.800 0.170 0.000 2.366 219 G HA2 -0.193 3.767 3.960 0.000 0.000 0.299 219 G HA3 -0.193 3.767 3.960 0.000 0.000 0.299 219 G C 0.059 175.027 174.900 0.114 0.000 1.020 219 G CA 0.329 45.495 45.100 0.111 0.000 1.026 219 G HN 0.461 nan 8.290 nan 0.000 0.512 220 V N -3.065 116.925 119.914 0.127 0.000 3.036 220 V HA 0.686 4.806 4.120 0.000 0.000 0.308 220 V C 0.689 176.825 176.094 0.070 0.000 1.070 220 V CA -0.988 61.368 62.300 0.093 0.000 1.056 220 V CB 1.339 33.216 31.823 0.090 0.000 1.084 220 V HN 0.445 nan 8.190 nan 0.000 0.471 221 Q N 1.597 121.429 119.800 0.054 0.000 2.392 221 Q HA 0.254 4.594 4.340 0.000 0.000 0.262 221 Q C -0.212 175.821 176.000 0.056 0.000 1.003 221 Q CA 0.026 55.859 55.803 0.049 0.000 0.888 221 Q CB 0.774 29.535 28.738 0.039 0.000 1.260 221 Q HN 0.671 nan 8.270 nan 0.000 0.435 222 K N 1.955 122.388 120.400 0.056 0.000 2.126 222 K HA 0.228 4.548 4.320 0.000 0.000 0.257 222 K C -0.106 176.538 176.600 0.073 0.000 1.007 222 K CA -0.657 55.668 56.287 0.064 0.000 0.928 222 K CB 0.635 33.169 32.500 0.056 0.000 1.013 222 K HN 0.349 nan 8.250 nan 0.000 0.473 223 R N 2.258 122.813 120.500 0.093 0.000 2.449 223 R HA 0.045 4.385 4.340 0.000 0.000 0.296 223 R C -0.039 176.331 176.300 0.116 0.000 1.047 223 R CA 0.162 56.331 56.100 0.115 0.000 1.018 223 R CB 0.238 30.633 30.300 0.158 0.000 0.962 223 R HN 0.290 nan 8.270 nan 0.000 0.428 224 K N 1.784 122.262 120.400 0.131 0.000 2.156 224 K HA 0.340 4.660 4.320 0.000 0.000 0.271 224 K C 1.017 177.673 176.600 0.093 0.000 0.995 224 K CA 0.145 56.497 56.287 0.107 0.000 0.890 224 K CB 1.554 34.109 32.500 0.092 0.000 1.073 224 K HN 0.803 nan 8.250 nan 0.000 0.454 225 G N 3.055 111.872 108.800 0.028 0.000 2.561 225 G HA2 -0.421 3.539 3.960 0.000 0.000 0.289 225 G HA3 -0.421 3.539 3.960 0.000 0.000 0.289 225 G C 1.036 175.887 174.900 -0.081 0.000 1.169 225 G CA 0.642 45.719 45.100 -0.038 0.000 0.980 225 G HN 0.619 nan 8.290 nan 0.000 0.550 226 K N -0.071 120.197 120.400 -0.220 0.000 2.147 226 K HA -0.080 4.240 4.320 0.000 0.000 0.205 226 K C 2.210 178.717 176.600 -0.156 0.000 1.049 226 K CA 1.698 57.852 56.287 -0.222 0.000 0.936 226 K CB -0.246 32.065 32.500 -0.315 0.000 0.722 226 K HN 0.635 nan 8.250 nan 0.000 0.446 227 H N -0.789 118.301 119.070 0.034 0.000 2.561 227 H HA 0.009 4.565 4.556 0.000 0.000 0.278 227 H C 1.493 176.874 175.328 0.088 0.000 1.014 227 H CA 1.035 57.110 56.048 0.044 0.000 1.211 227 H CB 0.116 29.886 29.762 0.014 0.000 1.365 227 H HN 0.303 nan 8.280 nan 0.000 0.594 228 A N 0.571 123.478 122.820 0.144 0.000 2.147 228 A HA 0.047 4.367 4.320 0.000 0.000 0.211 228 A C 2.269 179.919 177.584 0.110 0.000 1.160 228 A CA 0.139 52.252 52.037 0.127 0.000 0.781 228 A CB 0.128 19.177 19.000 0.082 0.000 0.842 228 A HN 0.188 nan 8.150 nan 0.000 0.475 229 R N -0.593 119.963 120.500 0.093 0.000 2.334 229 R HA 0.077 4.417 4.340 0.000 0.000 0.212 229 R C 0.950 177.314 176.300 0.107 0.000 0.897 229 R CA 0.110 56.255 56.100 0.076 0.000 1.056 229 R CB 0.223 30.547 30.300 0.041 0.000 1.046 229 R HN 0.363 nan 8.270 nan 0.000 0.513 230 Q N -0.449 119.460 119.800 0.182 0.000 2.482 230 Q HA 0.121 4.461 4.340 0.000 0.000 0.209 230 Q C 1.025 177.223 176.000 0.330 0.000 0.961 230 Q CA 0.949 56.909 55.803 0.261 0.000 0.945 230 Q CB 0.973 29.892 28.738 0.302 0.000 1.012 230 Q HN 0.513 nan 8.270 nan 0.000 0.515 231 G N -1.156 107.761 108.800 0.195 0.000 2.205 231 G HA2 -0.133 3.827 3.960 0.000 0.000 0.180 231 G HA3 -0.133 3.827 3.960 0.000 0.000 0.180 231 G C -0.598 174.131 174.900 -0.285 0.000 1.004 231 G CA -0.665 44.364 45.100 -0.117 0.000 0.670 231 G HN 0.169 nan 8.290 nan 0.000 0.496 232 W N 0.410 121.725 121.300 0.026 0.000 2.475 232 W HA 0.658 5.318 4.660 0.000 0.000 0.320 232 W C 0.571 177.109 176.519 0.032 0.000 1.022 232 W CA -0.710 56.650 57.345 0.025 0.000 1.240 232 W CB 1.339 30.813 29.460 0.024 0.000 1.328 232 W HN 0.086 nan 8.180 nan 0.000 0.439 233 R N 0.826 121.427 120.500 0.168 0.000 2.191 233 R HA 0.168 4.508 4.340 0.000 0.000 0.187 233 R C 1.400 177.767 176.300 0.110 0.000 1.078 233 R CA 0.322 56.494 56.100 0.120 0.000 1.139 233 R CB 0.497 30.834 30.300 0.063 0.000 1.120 233 R HN 0.211 nan 8.270 nan 0.000 0.536 234 R N 0.945 121.499 120.500 0.091 0.000 2.586 234 R HA 0.273 4.613 4.340 0.000 0.000 0.336 234 R C -0.358 176.001 176.300 0.099 0.000 1.060 234 R CA -0.094 56.056 56.100 0.083 0.000 1.079 234 R CB 0.827 31.162 30.300 0.058 0.000 1.317 234 R HN -0.071 nan 8.270 nan 0.000 0.568 235 R N 1.419 122.003 120.500 0.140 0.000 2.460 235 R HA 0.370 4.710 4.340 0.000 0.000 0.303 235 R C 0.366 176.750 176.300 0.141 0.000 0.968 235 R CA -0.737 55.459 56.100 0.160 0.000 0.889 235 R CB 1.676 32.127 30.300 0.252 0.000 1.123 235 R HN 0.092 nan 8.270 nan 0.000 0.455 236 I N -0.953 119.673 120.570 0.093 0.000 2.882 236 I HA 0.242 4.412 4.170 0.000 0.000 0.286 236 I C 1.362 177.482 176.117 0.006 0.000 1.139 236 I CA -0.094 61.231 61.300 0.042 0.000 1.379 236 I CB 0.848 38.858 38.000 0.017 0.000 1.410 236 I HN 0.680 nan 8.210 nan 0.000 0.594 237 G N 3.932 112.709 108.800 -0.038 0.000 2.529 237 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 237 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 237 G C 0.473 175.321 174.900 -0.088 0.000 1.177 237 G CA 1.213 46.260 45.100 -0.089 0.000 0.773 237 G HN 1.012 nan 8.290 nan 0.000 0.573 238 N N -1.824 116.840 118.700 -0.060 0.000 2.823 238 N HA 0.213 4.953 4.740 0.000 0.000 0.251 238 N C -0.085 175.399 175.510 -0.043 0.000 1.392 238 N CA -0.734 52.284 53.050 -0.054 0.000 0.864 238 N CB 1.018 39.468 38.487 -0.062 0.000 1.481 238 N HN -0.017 nan 8.380 nan 0.000 0.508 239 L N -0.131 121.069 121.223 -0.038 0.000 2.591 239 L HA 0.361 4.701 4.340 0.000 0.000 0.228 239 L C 1.066 177.913 176.870 -0.039 0.000 1.133 239 L CA 0.612 55.430 54.840 -0.037 0.000 0.880 239 L CB -0.546 41.497 42.059 -0.027 0.000 1.033 239 L HN 0.938 nan 8.230 nan 0.000 0.450 240 G N -0.591 108.188 108.800 -0.035 0.000 2.368 240 G HA2 0.101 4.061 3.960 0.000 0.000 0.302 240 G HA3 0.101 4.061 3.960 0.000 0.000 0.302 240 G C -2.999 171.898 174.900 -0.006 0.000 1.329 240 G CA -0.849 44.237 45.100 -0.023 0.000 0.935 240 G HN -0.193 nan 8.290 nan 0.000 0.590 241 P HA 0.212 nan 4.420 nan 0.000 0.297 241 P C 0.414 177.790 177.300 0.127 0.000 1.303 241 P CA -0.448 62.694 63.100 0.069 0.000 0.753 241 P CB 1.000 32.740 31.700 0.068 0.000 1.281 242 W N 0.279 121.564 121.300 -0.024 0.000 2.380 242 W HA 0.014 4.674 4.660 0.000 0.000 0.317 242 W C 0.050 176.558 176.519 -0.017 0.000 1.196 242 W CA 1.293 58.626 57.345 -0.020 0.000 1.307 242 W CB -0.610 28.839 29.460 -0.019 0.000 1.157 242 W HN 0.239 nan 8.180 nan 0.000 0.483 243 N N 1.071 119.944 118.700 0.287 0.000 2.372 243 N HA 0.198 4.938 4.740 0.000 0.000 0.285 243 N C -2.505 173.052 175.510 0.080 0.000 1.008 243 N CA -1.187 51.952 53.050 0.149 0.000 0.880 243 N CB 1.670 40.204 38.487 0.078 0.000 1.239 243 N HN -0.134 nan 8.380 nan 0.000 0.484 244 P HA 0.028 nan 4.420 nan 0.000 0.262 244 P C -0.035 177.302 177.300 0.062 0.000 1.199 244 P CA -0.079 63.051 63.100 0.050 0.000 0.763 244 P CB 0.188 31.903 31.700 0.025 0.000 0.790 245 S N 4.251 119.997 115.700 0.076 0.000 3.544 245 S HA 0.143 4.613 4.470 0.000 0.000 0.227 245 S C 0.591 175.208 174.600 0.029 0.000 1.387 245 S CA -0.661 57.579 58.200 0.067 0.000 1.182 245 S CB -0.844 62.413 63.200 0.094 0.000 1.243 245 S HN 0.646 nan 8.310 nan 0.000 0.467 246 R N -1.488 119.023 120.500 0.018 0.000 2.663 246 R HA 0.563 4.903 4.340 0.000 0.000 0.267 246 R C -1.913 174.385 176.300 -0.003 0.000 1.038 246 R CA -1.060 55.043 56.100 0.006 0.000 0.886 246 R CB 0.798 31.103 30.300 0.008 0.000 1.249 246 R HN 0.045 nan 8.270 nan 0.000 0.463 247 V N 2.722 122.631 119.914 -0.009 0.000 2.461 247 V HA 0.335 4.455 4.120 0.000 0.000 0.275 247 V C 0.625 176.707 176.094 -0.019 0.000 1.047 247 V CA -0.560 61.730 62.300 -0.017 0.000 0.955 247 V CB 1.056 32.869 31.823 -0.017 0.000 0.988 247 V HN 0.584 nan 8.190 nan 0.000 0.471 248 R N 2.540 123.022 120.500 -0.030 0.000 2.582 248 R HA 0.193 4.533 4.340 0.000 0.000 0.271 248 R C 1.397 177.668 176.300 -0.050 0.000 1.078 248 R CA 0.265 56.343 56.100 -0.036 0.000 1.127 248 R CB 0.674 30.948 30.300 -0.044 0.000 1.038 248 R HN 0.874 nan 8.270 nan 0.000 0.500 249 S N -0.751 114.925 115.700 -0.041 0.000 2.561 249 S HA -0.115 4.355 4.470 0.000 0.000 0.225 249 S C 1.606 176.151 174.600 -0.092 0.000 0.977 249 S CA 1.050 59.227 58.200 -0.039 0.000 0.926 249 S CB -0.204 62.991 63.200 -0.008 0.000 0.769 249 S HN 0.814 nan 8.310 nan 0.000 0.533 250 T N 0.085 114.568 114.554 -0.119 0.000 3.081 250 T HA 0.180 4.530 4.350 0.000 0.000 0.255 250 T C 0.702 175.221 174.700 -0.302 0.000 1.113 250 T CA 0.248 62.234 62.100 -0.190 0.000 1.082 250 T CB -0.822 67.969 68.868 -0.128 0.000 0.939 250 T HN 0.525 nan 8.240 nan 0.000 0.506 251 V N 1.421 121.186 119.914 -0.247 0.000 2.508 251 V HA 0.433 4.553 4.120 0.000 0.000 0.281 251 V C -2.503 173.339 176.094 -0.420 0.000 1.041 251 V CA -2.451 59.688 62.300 -0.268 0.000 1.016 251 V CB 0.298 32.033 31.823 -0.147 0.000 0.984 251 V HN 0.116 nan 8.190 nan 0.000 0.478 252 P HA 0.166 nan 4.420 nan 0.000 0.259 252 P C -0.573 176.598 177.300 -0.214 0.000 1.211 252 P CA 0.499 63.160 63.100 -0.733 0.000 0.810 252 P CB 0.413 31.853 31.700 -0.434 0.000 0.815 253 Q N 0.873 120.659 119.800 -0.024 0.000 2.552 253 Q HA 0.260 4.600 4.340 0.000 0.000 0.289 253 Q C -0.004 176.197 176.000 0.335 0.000 1.097 253 Q CA -0.945 54.953 55.803 0.159 0.000 0.812 253 Q CB 1.972 30.767 28.738 0.095 0.000 1.460 253 Q HN 0.427 nan 8.270 nan 0.000 0.452 254 Q N -0.035 119.886 119.800 0.201 0.000 2.535 254 Q HA 0.429 4.769 4.340 0.000 0.000 0.228 254 Q C -0.371 175.718 176.000 0.149 0.000 1.062 254 Q CA 0.893 56.790 55.803 0.157 0.000 0.967 254 Q CB 0.627 29.422 28.738 0.096 0.000 1.273 254 Q HN 0.805 nan 8.270 nan 0.000 0.554 255 G N 1.181 110.037 108.800 0.094 0.000 2.350 255 G HA2 -0.073 3.887 3.960 0.000 0.000 0.276 255 G HA3 -0.073 3.887 3.960 0.000 0.000 0.276 255 G C -1.607 173.317 174.900 0.039 0.000 1.313 255 G CA -0.770 44.375 45.100 0.075 0.000 0.903 255 G HN 0.520 nan 8.290 nan 0.000 0.490 256 Q N 1.365 121.191 119.800 0.045 0.000 2.295 256 Q HA 0.480 4.820 4.340 0.000 0.000 0.259 256 Q C 0.129 176.157 176.000 0.046 0.000 0.976 256 Q CA 0.324 56.144 55.803 0.027 0.000 0.923 256 Q CB 0.726 29.484 28.738 0.033 0.000 1.185 256 Q HN 0.842 nan 8.270 nan 0.000 0.410 257 T N -0.079 114.454 114.554 -0.034 0.000 2.855 257 T HA 0.795 5.145 4.350 0.000 0.000 0.281 257 T C 0.354 174.909 174.700 -0.243 0.000 1.007 257 T CA 0.018 62.078 62.100 -0.066 0.000 1.009 257 T CB 1.813 70.635 68.868 -0.077 0.000 0.983 257 T HN 0.793 nan 8.240 nan 0.000 0.455 258 G N 1.200 109.694 108.800 -0.510 0.000 2.757 258 G HA2 0.005 3.965 3.960 0.000 0.000 0.638 258 G HA3 0.005 3.965 3.960 0.000 0.000 0.638 258 G C -0.229 174.273 174.900 -0.663 0.000 1.344 258 G CA -0.104 44.691 45.100 -0.508 0.000 0.855 258 G HN 1.867 nan 8.290 nan 0.000 0.537 259 Y N -0.087 119.954 120.300 -0.433 0.000 3.305 259 Y HA -0.253 4.297 4.550 0.000 0.000 0.212 259 Y C 0.808 176.570 175.900 -0.231 0.000 1.248 259 Y CA 1.928 59.865 58.100 -0.272 0.000 1.359 259 Y CB -1.633 36.715 38.460 -0.187 0.000 1.407 259 Y HN 0.826 nan 8.280 nan 0.000 0.572 260 H N -0.515 118.534 119.070 -0.036 0.000 2.529 260 H HA 0.402 4.958 4.556 0.000 0.000 0.348 260 H C -0.095 175.163 175.328 -0.116 0.000 1.152 260 H CA -0.882 55.138 56.048 -0.047 0.000 1.202 260 H CB 1.137 30.871 29.762 -0.047 0.000 1.562 260 H HN 0.291 nan 8.280 nan 0.000 0.515 261 Q N 2.630 122.448 119.800 0.031 0.000 2.267 261 Q HA 0.236 4.576 4.340 0.000 0.000 0.255 261 Q C -0.686 175.293 176.000 -0.035 0.000 0.923 261 Q CA -0.677 55.082 55.803 -0.073 0.000 0.925 261 Q CB 0.571 29.243 28.738 -0.110 0.000 1.195 261 Q HN 0.513 nan 8.270 nan 0.000 0.417 262 R N 2.040 122.489 120.500 -0.085 0.000 2.744 262 R HA 0.466 4.806 4.340 0.000 0.000 0.279 262 R C -1.174 175.061 176.300 -0.107 0.000 0.977 262 R CA -0.647 55.426 56.100 -0.045 0.000 0.906 262 R CB 2.302 32.564 30.300 -0.065 0.000 1.197 262 R HN 0.572 nan 8.270 nan 0.000 0.463 263 T N 1.637 116.159 114.554 -0.054 0.000 2.977 263 T HA 0.189 4.539 4.350 0.000 0.000 0.346 263 T C -0.331 174.362 174.700 -0.010 0.000 1.140 263 T CA -0.534 61.519 62.100 -0.079 0.000 1.040 263 T CB 0.933 69.754 68.868 -0.079 0.000 1.046 263 T HN 0.288 nan 8.240 nan 0.000 0.494 264 E N 2.904 123.083 120.200 -0.034 0.000 2.217 264 E HA 0.326 4.676 4.350 0.000 0.000 0.279 264 E C -0.333 176.279 176.600 0.020 0.000 1.068 264 E CA -0.455 55.937 56.400 -0.012 0.000 0.882 264 E CB 0.276 29.950 29.700 -0.044 0.000 1.039 264 E HN 0.290 nan 8.360 nan 0.000 0.418 265 L N 3.875 125.119 121.223 0.035 0.000 2.456 265 L HA 0.206 4.546 4.340 0.000 0.000 0.257 265 L C 0.032 176.932 176.870 0.051 0.000 1.162 265 L CA 0.017 54.885 54.840 0.047 0.000 0.808 265 L CB 0.273 42.352 42.059 0.033 0.000 1.136 265 L HN 0.610 nan 8.230 nan 0.000 0.466 266 N N 1.127 119.862 118.700 0.060 0.000 2.666 266 N HA -0.210 4.530 4.740 0.000 0.000 0.274 266 N C -0.958 174.665 175.510 0.188 0.000 1.043 266 N CA 0.778 53.869 53.050 0.068 0.000 0.782 266 N CB -0.916 37.506 38.487 -0.108 0.000 0.912 266 N HN 0.352 nan 8.380 nan 0.000 0.556 267 K N 1.258 121.794 120.400 0.227 0.000 2.253 267 K HA 0.229 4.549 4.320 0.000 0.000 0.277 267 K C 0.583 177.332 176.600 0.248 0.000 1.053 267 K CA -0.500 55.912 56.287 0.209 0.000 0.892 267 K CB 1.731 34.310 32.500 0.131 0.000 1.102 267 K HN 0.268 nan 8.250 nan 0.000 0.469 268 R N 3.544 124.166 120.500 0.203 0.000 2.340 268 R HA 0.211 4.551 4.340 0.000 0.000 0.300 268 R C -0.310 175.974 176.300 -0.026 0.000 1.069 268 R CA -0.381 55.704 56.100 -0.026 0.000 0.984 268 R CB 0.399 30.608 30.300 -0.152 0.000 1.003 268 R HN 0.465 nan 8.270 nan 0.000 0.459 269 L N 6.242 127.421 121.223 -0.073 0.000 2.281 269 L HA 0.158 4.498 4.340 0.000 0.000 0.285 269 L C 1.026 177.850 176.870 -0.077 0.000 1.074 269 L CA -0.537 54.264 54.840 -0.066 0.000 0.817 269 L CB 1.077 43.075 42.059 -0.102 0.000 1.168 269 L HN 0.674 nan 8.230 nan 0.000 0.434 270 I N 1.091 121.636 120.570 -0.042 0.000 2.703 270 I HA 0.112 4.282 4.170 0.000 0.000 0.259 270 I C 0.400 176.499 176.117 -0.031 0.000 1.151 270 I CA 1.019 62.300 61.300 -0.032 0.000 1.470 270 I CB -0.395 37.604 38.000 -0.002 0.000 1.112 270 I HN 0.700 nan 8.210 nan 0.000 0.437 271 D N -0.617 119.765 120.400 -0.031 0.000 2.769 271 D HA 0.427 5.067 4.640 0.000 0.000 0.219 271 D C -1.234 174.995 176.300 -0.118 0.000 1.245 271 D CA -0.330 53.639 54.000 -0.050 0.000 0.801 271 D CB 1.799 42.603 40.800 0.006 0.000 1.598 271 D HN -0.098 nan 8.370 nan 0.000 0.485 272 I N 2.697 123.149 120.570 -0.197 0.000 2.418 272 I HA 0.780 4.950 4.170 0.000 0.000 0.287 272 I C 0.641 176.513 176.117 -0.408 0.000 1.008 272 I CA -0.473 60.636 61.300 -0.319 0.000 1.104 272 I CB 1.779 39.631 38.000 -0.247 0.000 1.264 272 I HN 0.442 nan 8.210 nan 0.000 0.438 273 G N 4.454 112.786 108.800 -0.781 0.000 2.827 273 G HA2 0.614 4.574 3.960 0.000 0.000 0.296 273 G HA3 0.614 4.574 3.960 0.000 0.000 0.296 273 G C -1.964 172.526 174.900 -0.683 0.000 1.362 273 G CA -0.356 44.345 45.100 -0.665 0.000 0.809 273 G HN 0.530 nan 8.290 nan 0.000 0.522 274 E N -1.152 118.919 120.200 -0.215 0.000 2.331 274 E HA 0.555 4.905 4.350 0.000 0.000 0.275 274 E C 0.115 176.837 176.600 0.203 0.000 0.895 274 E CA 0.147 56.567 56.400 0.032 0.000 0.753 274 E CB 2.034 31.733 29.700 -0.001 0.000 1.216 274 E HN 1.696 nan 8.360 nan 0.000 0.434 275 G N 3.411 112.367 108.800 0.260 0.000 2.341 275 G HA2 -0.184 3.776 3.960 0.000 0.000 0.196 275 G HA3 -0.184 3.776 3.960 0.000 0.000 0.196 275 G C -0.826 174.170 174.900 0.159 0.000 1.231 275 G CA -0.022 45.189 45.100 0.184 0.000 1.155 275 G HN 0.716 nan 8.290 nan 0.000 0.529 276 D N -0.751 119.701 120.400 0.088 0.000 2.772 276 D HA 0.491 5.131 4.640 0.000 0.000 0.272 276 D C 0.919 177.203 176.300 -0.027 0.000 1.314 276 D CA 0.138 54.147 54.000 0.015 0.000 0.835 276 D CB 1.044 41.854 40.800 0.016 0.000 1.080 276 D HN 0.396 nan 8.370 nan 0.000 0.482 277 E N 0.815 121.005 120.200 -0.016 0.000 2.216 277 E HA -0.017 4.333 4.350 0.000 0.000 0.192 277 E C -0.658 175.859 176.600 -0.139 0.000 0.988 277 E CA 0.709 57.091 56.400 -0.029 0.000 0.834 277 E CB -0.228 29.527 29.700 0.092 0.000 0.772 277 E HN 0.423 nan 8.360 nan 0.000 0.479 278 P HA 0.105 nan 4.420 nan 0.000 0.275 278 P C -0.444 176.796 177.300 -0.099 0.000 1.310 278 P CA 0.283 63.241 63.100 -0.236 0.000 0.904 278 P CB 0.535 31.969 31.700 -0.443 0.000 1.381 279 T N 0.745 115.230 114.554 -0.114 0.000 2.906 279 T HA 0.169 4.519 4.350 0.000 0.000 0.320 279 T C 0.561 175.054 174.700 -0.344 0.000 1.088 279 T CA 0.158 62.164 62.100 -0.157 0.000 1.120 279 T CB 0.964 69.781 68.868 -0.085 0.000 1.000 279 T HN -0.221 nan 8.240 nan 0.000 0.550 280 V N 1.795 121.323 119.914 -0.644 0.000 2.732 280 V HA 0.223 4.343 4.120 0.000 0.000 0.310 280 V C 0.125 176.032 176.094 -0.311 0.000 1.053 280 V CA -0.936 61.040 62.300 -0.539 0.000 0.957 280 V CB 1.821 33.121 31.823 -0.871 0.000 1.018 280 V HN 0.841 nan 8.190 nan 0.000 0.452 281 D N 2.751 123.033 120.400 -0.197 0.000 2.371 281 D HA 0.391 5.031 4.640 0.000 0.000 0.256 281 D C 1.016 177.253 176.300 -0.105 0.000 1.193 281 D CA 1.420 55.350 54.000 -0.117 0.000 0.881 281 D CB 1.159 41.915 40.800 -0.072 0.000 1.143 281 D HN 0.975 nan 8.370 nan 0.000 0.473 282 G N 1.861 110.613 108.800 -0.080 0.000 2.175 282 G HA2 -0.017 3.943 3.960 0.000 0.000 0.244 282 G HA3 -0.017 3.943 3.960 0.000 0.000 0.244 282 G C 0.667 175.535 174.900 -0.053 0.000 0.982 282 G CA 0.151 45.219 45.100 -0.054 0.000 0.641 282 G HN 1.216 nan 8.290 nan 0.000 0.527 283 G N -1.488 107.254 108.800 -0.096 0.000 2.746 283 G HA2 0.177 4.137 3.960 0.000 0.000 0.685 283 G HA3 0.177 4.137 3.960 0.000 0.000 0.685 283 G C -0.225 174.624 174.900 -0.085 0.000 1.350 283 G CA -0.219 44.841 45.100 -0.067 0.000 0.837 283 G HN 1.178 nan 8.290 nan 0.000 0.564 284 F N -0.163 119.839 119.950 0.087 0.000 2.429 284 F HA 0.416 4.943 4.527 0.000 0.000 0.348 284 F C 1.480 177.343 175.800 0.106 0.000 1.109 284 F CA -0.325 57.734 58.000 0.099 0.000 1.232 284 F CB 1.346 40.437 39.000 0.151 0.000 1.157 284 F HN 0.382 nan 8.300 nan 0.000 0.564 285 V N 4.755 124.844 119.914 0.292 0.000 2.540 285 V HA -0.075 4.045 4.120 0.000 0.000 0.297 285 V C 0.706 176.915 176.094 0.190 0.000 1.024 285 V CA -0.391 62.016 62.300 0.180 0.000 1.105 285 V CB -0.122 31.776 31.823 0.125 0.000 0.938 285 V HN 0.957 nan 8.190 nan 0.000 0.482 286 N N 1.965 120.751 118.700 0.143 0.000 2.713 286 N HA -0.273 4.467 4.740 0.000 0.000 0.251 286 N C 0.028 175.650 175.510 0.188 0.000 1.117 286 N CA 1.961 55.087 53.050 0.126 0.000 0.770 286 N CB -0.734 37.809 38.487 0.094 0.000 1.137 286 N HN 0.941 nan 8.380 nan 0.000 0.566 287 Y N -0.805 119.538 120.300 0.072 0.000 3.213 287 Y HA 0.512 5.062 4.550 0.000 0.000 0.168 287 Y C 1.334 177.281 175.900 0.079 0.000 0.880 287 Y CA 1.598 59.736 58.100 0.064 0.000 1.806 287 Y CB 0.442 38.937 38.460 0.059 0.000 1.369 287 Y HN 0.130 nan 8.280 nan 0.000 0.377 288 G N 0.479 109.425 108.800 0.244 0.000 2.320 288 G HA2 0.058 4.018 3.960 0.000 0.000 0.274 288 G HA3 0.058 4.018 3.960 0.000 0.000 0.274 288 G C -1.663 173.385 174.900 0.246 0.000 1.324 288 G CA -0.872 44.291 45.100 0.104 0.000 0.957 288 G HN 0.164 nan 8.290 nan 0.000 0.481 289 E N -0.172 120.095 120.200 0.111 0.000 2.223 289 E HA 0.417 4.767 4.350 0.000 0.000 0.282 289 E C -0.213 176.487 176.600 0.167 0.000 1.046 289 E CA -0.356 56.119 56.400 0.125 0.000 0.857 289 E CB 2.027 31.753 29.700 0.043 0.000 1.055 289 E HN 0.311 nan 8.360 nan 0.000 0.409 290 V N 3.883 123.946 119.914 0.248 0.000 2.432 290 V HA 0.120 4.240 4.120 0.000 0.000 0.271 290 V C -0.250 175.912 176.094 0.113 0.000 1.046 290 V CA 0.033 62.467 62.300 0.222 0.000 0.945 290 V CB 1.157 33.138 31.823 0.264 0.000 0.992 290 V HN 0.648 nan 8.190 nan 0.000 0.471 291 D N 3.425 123.891 120.400 0.111 0.000 2.365 291 D HA 0.608 5.248 4.640 0.000 0.000 0.235 291 D C -0.055 176.317 176.300 0.119 0.000 1.368 291 D CA 0.890 54.946 54.000 0.094 0.000 1.001 291 D CB 1.146 41.985 40.800 0.065 0.000 1.364 291 D HN 0.846 nan 8.370 nan 0.000 0.577 292 G N 2.798 111.697 108.800 0.166 0.000 2.332 292 G HA2 0.125 4.085 3.960 0.000 0.000 0.265 292 G HA3 0.125 4.085 3.960 0.000 0.000 0.265 292 G C -2.932 172.113 174.900 0.242 0.000 1.329 292 G CA -0.857 44.344 45.100 0.169 0.000 0.949 292 G HN 0.292 nan 8.290 nan 0.000 0.476 293 P HA 0.491 nan 4.420 nan 0.000 0.271 293 P C -0.979 176.449 177.300 0.214 0.000 1.220 293 P CA 0.350 63.522 63.100 0.121 0.000 0.768 293 P CB 0.175 31.927 31.700 0.086 0.000 0.848 294 Y N -0.183 120.135 120.300 0.029 0.000 2.829 294 Y HA 0.860 5.410 4.550 0.000 0.000 0.322 294 Y C -1.044 174.836 175.900 -0.033 0.000 1.357 294 Y CA -1.013 57.101 58.100 0.023 0.000 1.081 294 Y CB 0.682 39.163 38.460 0.035 0.000 1.339 294 Y HN 0.185 nan 8.280 nan 0.000 0.469 295 T N 1.976 116.623 114.554 0.155 0.000 2.894 295 T HA 0.535 4.885 4.350 0.000 0.000 0.309 295 T C -1.543 173.268 174.700 0.185 0.000 1.208 295 T CA -0.713 61.385 62.100 -0.003 0.000 1.016 295 T CB 1.653 70.415 68.868 -0.178 0.000 1.192 295 T HN 0.664 nan 8.240 nan 0.000 0.491 296 L N 2.478 123.766 121.223 0.107 0.000 2.318 296 L HA 0.557 4.897 4.340 0.000 0.000 0.277 296 L C -0.787 176.119 176.870 0.060 0.000 1.008 296 L CA -0.925 53.984 54.840 0.115 0.000 0.846 296 L CB 1.476 43.610 42.059 0.126 0.000 1.220 296 L HN 0.366 nan 8.230 nan 0.000 0.423 297 V N 3.604 123.563 119.914 0.075 0.000 2.383 297 V HA 0.211 4.331 4.120 0.000 0.000 0.275 297 V C 0.492 176.619 176.094 0.054 0.000 1.036 297 V CA -0.777 61.572 62.300 0.081 0.000 0.889 297 V CB 1.623 33.529 31.823 0.137 0.000 0.985 297 V HN 0.625 nan 8.190 nan 0.000 0.459 298 K N 3.575 124.006 120.400 0.052 0.000 2.485 298 K HA 0.393 4.713 4.320 0.000 0.000 0.277 298 K C 1.036 177.664 176.600 0.046 0.000 0.990 298 K CA 1.146 57.463 56.287 0.049 0.000 0.994 298 K CB 0.158 32.692 32.500 0.057 0.000 0.906 298 K HN 1.075 nan 8.250 nan 0.000 0.488 299 G N 2.291 111.113 108.800 0.038 0.000 2.527 299 G HA2 -0.302 3.658 3.960 0.000 0.000 0.268 299 G HA3 -0.302 3.658 3.960 0.000 0.000 0.268 299 G C -0.516 174.389 174.900 0.008 0.000 1.175 299 G CA 0.065 45.180 45.100 0.025 0.000 0.962 299 G HN 0.902 nan 8.290 nan 0.000 0.560 300 S N -1.518 114.179 115.700 -0.006 0.000 2.718 300 S HA 0.817 5.287 4.470 0.000 0.000 0.300 300 S C -0.589 173.985 174.600 -0.043 0.000 1.117 300 S CA -0.173 58.011 58.200 -0.028 0.000 1.002 300 S CB 2.410 65.590 63.200 -0.034 0.000 1.092 300 S HN 1.644 nan 8.310 nan 0.000 0.542 301 V N 2.431 122.303 119.914 -0.069 0.000 2.733 301 V HA 0.485 4.605 4.120 0.000 0.000 0.306 301 V C -2.439 173.585 176.094 -0.116 0.000 1.084 301 V CA -1.921 60.319 62.300 -0.100 0.000 0.905 301 V CB 2.324 34.077 31.823 -0.115 0.000 1.010 301 V HN 0.917 nan 8.190 nan 0.000 0.424 302 P HA 0.339 nan 4.420 nan 0.000 0.266 302 P C 0.169 177.380 177.300 -0.149 0.000 1.195 302 P CA 1.094 64.111 63.100 -0.137 0.000 0.768 302 P CB 0.692 32.301 31.700 -0.150 0.000 0.838 303 G N 2.825 111.544 108.800 -0.135 0.000 2.663 303 G HA2 -0.058 3.902 3.960 0.000 0.000 0.686 303 G HA3 -0.058 3.902 3.960 0.000 0.000 0.686 303 G C -3.197 171.644 174.900 -0.098 0.000 1.288 303 G CA -0.734 44.288 45.100 -0.130 0.000 0.836 303 G HN 0.583 nan 8.290 nan 0.000 0.584 304 P HA 0.374 nan 4.420 nan 0.000 0.281 304 P C -0.861 176.411 177.300 -0.045 0.000 1.281 304 P CA -0.586 62.486 63.100 -0.046 0.000 0.811 304 P CB 0.854 32.546 31.700 -0.014 0.000 1.154 305 D N 1.260 121.638 120.400 -0.037 0.000 2.346 305 D HA 0.097 4.737 4.640 0.000 0.000 0.260 305 D C 0.712 177.072 176.300 0.100 0.000 1.252 305 D CA 0.451 54.418 54.000 -0.054 0.000 0.895 305 D CB 0.417 41.190 40.800 -0.046 0.000 1.097 305 D HN 0.457 nan 8.370 nan 0.000 0.489 306 K N 0.343 120.831 120.400 0.146 0.000 3.428 306 K HA -0.104 4.216 4.320 0.000 0.000 0.220 306 K C 0.543 177.283 176.600 0.233 0.000 1.061 306 K CA 0.030 56.475 56.287 0.263 0.000 0.949 306 K CB -0.316 32.299 32.500 0.191 0.000 1.586 306 K HN 0.246 nan 8.250 nan 0.000 0.651 307 R N 1.632 122.208 120.500 0.126 0.000 2.459 307 R HA 0.320 4.660 4.340 0.000 0.000 0.281 307 R C -0.602 175.714 176.300 0.027 0.000 1.050 307 R CA -0.521 55.629 56.100 0.083 0.000 1.055 307 R CB 0.662 30.944 30.300 -0.030 0.000 1.045 307 R HN 0.071 nan 8.270 nan 0.000 0.495 308 L N 4.906 126.088 121.223 -0.069 0.000 2.410 308 L HA 0.182 4.522 4.340 0.000 0.000 0.273 308 L C -0.784 175.896 176.870 -0.317 0.000 1.144 308 L CA 0.094 54.704 54.840 -0.382 0.000 0.863 308 L CB 1.022 42.849 42.059 -0.387 0.000 1.140 308 L HN 0.361 nan 8.230 nan 0.000 0.463 309 V N 3.187 122.885 119.914 -0.361 0.000 2.864 309 V HA 0.735 4.855 4.120 0.000 0.000 0.314 309 V C -0.228 175.647 176.094 -0.365 0.000 1.073 309 V CA -1.010 61.074 62.300 -0.360 0.000 0.956 309 V CB 1.818 33.407 31.823 -0.391 0.000 1.023 309 V HN 0.765 nan 8.190 nan 0.000 0.435 310 R N 1.757 122.039 120.500 -0.365 0.000 2.599 310 R HA 0.658 4.998 4.340 0.000 0.000 0.295 310 R C -1.756 174.462 176.300 -0.136 0.000 0.963 310 R CA -0.359 55.668 56.100 -0.121 0.000 0.883 310 R CB 2.323 32.676 30.300 0.088 0.000 1.171 310 R HN 0.735 nan 8.270 nan 0.000 0.450 311 F N 1.394 121.478 119.950 0.224 0.000 2.470 311 F HA 0.583 5.110 4.527 0.000 0.000 0.329 311 F C 0.726 176.717 175.800 0.319 0.000 1.072 311 F CA -0.650 57.445 58.000 0.159 0.000 0.989 311 F CB 1.452 40.343 39.000 -0.183 0.000 1.193 311 F HN 0.136 nan 8.300 nan 0.000 0.481 312 R N 2.200 123.000 120.500 0.500 0.000 2.594 312 R HA 0.394 4.734 4.340 0.000 0.000 0.265 312 R C -3.451 173.116 176.300 0.446 0.000 1.070 312 R CA -1.949 54.362 56.100 0.352 0.000 0.909 312 R CB 2.489 32.613 30.300 -0.293 0.000 1.243 312 R HN 0.248 nan 8.270 nan 0.000 0.455 313 P HA 0.079 nan 4.420 nan 0.000 0.271 313 P C -0.750 176.667 177.300 0.194 0.000 1.226 313 P CA 0.091 63.366 63.100 0.292 0.000 0.765 313 P CB 0.892 32.643 31.700 0.084 0.000 0.835 314 A N 4.013 126.960 122.820 0.212 0.000 2.558 314 A HA -0.028 4.292 4.320 0.000 0.000 0.262 314 A C 1.560 179.197 177.584 0.088 0.000 1.049 314 A CA 0.309 52.434 52.037 0.146 0.000 0.804 314 A CB -0.762 18.334 19.000 0.159 0.000 0.957 314 A HN 0.572 nan 8.150 nan 0.000 0.520 315 V N 1.620 121.571 119.914 0.062 0.000 2.626 315 V HA -0.051 4.069 4.120 0.000 0.000 0.252 315 V C 1.039 177.148 176.094 0.024 0.000 1.067 315 V CA 1.676 63.999 62.300 0.039 0.000 1.081 315 V CB -1.084 30.754 31.823 0.025 0.000 0.686 315 V HN 0.918 nan 8.190 nan 0.000 0.468 316 R N 0.232 120.743 120.500 0.017 0.000 2.639 316 R HA 0.586 4.926 4.340 0.000 0.000 0.273 316 R C -3.292 172.988 176.300 -0.033 0.000 1.732 316 R CA -1.481 54.616 56.100 -0.005 0.000 1.586 316 R CB 0.495 30.790 30.300 -0.008 0.000 1.263 316 R HN 0.278 nan 8.270 nan 0.000 0.615 317 P HA 0.368 nan 4.420 nan 0.000 0.284 317 P C -0.501 176.729 177.300 -0.116 0.000 1.258 317 P CA -0.702 62.328 63.100 -0.116 0.000 0.824 317 P CB 1.155 32.825 31.700 -0.050 0.000 1.038 318 N N -0.820 117.766 118.700 -0.190 0.000 2.545 318 N HA 0.059 4.799 4.740 0.000 0.000 0.190 318 N C -0.127 175.329 175.510 -0.090 0.000 1.043 318 N CA 0.805 53.783 53.050 -0.121 0.000 0.879 318 N CB 0.008 38.423 38.487 -0.120 0.000 1.210 318 N HN 0.431 nan 8.380 nan 0.000 0.437 319 D N 0.952 121.270 120.400 -0.136 0.000 2.253 319 D HA 0.130 4.770 4.640 0.000 0.000 0.249 319 D C -0.110 176.246 176.300 0.093 0.000 1.049 319 D CA -0.228 53.771 54.000 -0.001 0.000 0.929 319 D CB 1.451 42.291 40.800 0.066 0.000 1.176 319 D HN -0.076 nan 8.370 nan 0.000 0.437 320 Q N 1.287 121.152 119.800 0.109 0.000 2.314 320 Q HA 0.240 4.580 4.340 0.000 0.000 0.258 320 Q C -2.414 173.682 176.000 0.159 0.000 0.954 320 Q CA -1.146 54.723 55.803 0.111 0.000 0.890 320 Q CB 0.694 29.472 28.738 0.067 0.000 1.210 320 Q HN 0.042 nan 8.270 nan 0.000 0.410 321 P HA -0.024 nan 4.420 nan 0.000 0.261 321 P C -1.118 176.209 177.300 0.045 0.000 1.173 321 P CA 0.530 63.689 63.100 0.098 0.000 0.760 321 P CB 0.464 32.205 31.700 0.068 0.000 0.783 322 R N 2.990 123.490 120.500 0.001 0.000 2.564 322 R HA 0.286 4.626 4.340 0.000 0.000 0.282 322 R C -0.206 176.067 176.300 -0.045 0.000 1.573 322 R CA -0.430 55.663 56.100 -0.012 0.000 1.588 322 R CB 0.087 30.385 30.300 -0.003 0.000 1.154 322 R HN 0.429 nan 8.270 nan 0.000 0.606 323 L N 1.528 122.731 121.223 -0.033 0.000 2.499 323 L HA -0.011 4.329 4.340 0.000 0.000 0.281 323 L C 0.290 177.138 176.870 -0.038 0.000 1.234 323 L CA 0.128 54.944 54.840 -0.040 0.000 0.839 323 L CB 0.280 42.323 42.059 -0.027 0.000 1.104 323 L HN 0.542 nan 8.230 nan 0.000 0.500 324 D N 0.777 121.152 120.400 -0.042 0.000 3.284 324 D HA -0.128 4.512 4.640 0.000 0.000 0.205 324 D C -2.161 174.122 176.300 -0.029 0.000 1.175 324 D CA 0.073 54.051 54.000 -0.037 0.000 0.970 324 D CB -0.569 40.212 40.800 -0.030 0.000 0.803 324 D HN 0.339 nan 8.370 nan 0.000 0.386 325 P HA 0.118 nan 4.420 nan 0.000 0.277 325 P C -0.018 177.277 177.300 -0.008 0.000 1.240 325 P CA -0.276 62.812 63.100 -0.020 0.000 0.798 325 P CB 0.759 32.444 31.700 -0.025 0.000 0.979 326 E N 1.460 121.661 120.200 0.001 0.000 1.865 326 E HA 0.146 4.496 4.350 0.000 0.000 0.269 326 E C -0.790 175.820 176.600 0.016 0.000 1.177 326 E CA -0.325 56.080 56.400 0.008 0.000 0.932 326 E CB 0.063 29.770 29.700 0.011 0.000 1.066 326 E HN 0.126 nan 8.360 nan 0.000 0.405 327 V N 6.747 126.671 119.914 0.016 0.000 2.352 327 V HA 0.092 4.212 4.120 0.000 0.000 0.253 327 V C 1.374 177.491 176.094 0.039 0.000 1.083 327 V CA 0.009 62.323 62.300 0.023 0.000 0.993 327 V CB 0.414 32.246 31.823 0.016 0.000 1.111 327 V HN 0.662 nan 8.190 nan 0.000 0.490 328 R N 2.785 123.319 120.500 0.056 0.000 2.060 328 R HA 0.031 4.371 4.340 0.000 0.000 0.225 328 R C 0.130 176.519 176.300 0.148 0.000 1.155 328 R CA 1.141 57.291 56.100 0.084 0.000 0.930 328 R CB 0.128 30.476 30.300 0.079 0.000 0.829 328 R HN 0.566 nan 8.270 nan 0.000 0.433 329 Y N 0.591 120.883 120.300 -0.013 0.000 2.364 329 Y HA 0.364 4.914 4.550 0.000 0.000 0.340 329 Y C -1.130 174.740 175.900 -0.050 0.000 0.975 329 Y CA -1.376 56.706 58.100 -0.031 0.000 1.089 329 Y CB 1.504 39.941 38.460 -0.039 0.000 1.192 329 Y HN -0.268 nan 8.280 nan 0.000 0.454 330 V N 5.027 124.530 119.914 -0.685 0.000 2.448 330 V HA 0.376 4.496 4.120 0.000 0.000 0.295 330 V C -0.047 175.379 176.094 -1.113 0.000 1.025 330 V CA -0.919 60.997 62.300 -0.639 0.000 0.859 330 V CB 1.484 33.133 31.823 -0.290 0.000 0.988 330 V HN 0.833 nan 8.190 nan 0.000 0.431 331 S N 3.194 118.346 115.700 -0.912 0.000 2.580 331 S HA 0.311 4.781 4.470 0.000 0.000 0.274 331 S C 0.783 175.170 174.600 -0.354 0.000 1.329 331 S CA -0.406 57.364 58.200 -0.716 0.000 1.036 331 S CB 0.418 63.199 63.200 -0.697 0.000 0.919 331 S HN 0.795 nan 8.310 nan 0.000 0.515 332 N N 1.700 120.280 118.700 -0.200 0.000 2.166 332 N HA 0.078 4.818 4.740 0.000 0.000 0.213 332 N C -0.117 175.335 175.510 -0.097 0.000 1.222 332 N CA -0.142 52.824 53.050 -0.140 0.000 0.900 332 N CB 0.283 38.718 38.487 -0.087 0.000 1.055 332 N HN 0.750 nan 8.380 nan 0.000 0.515 333 E N 1.451 121.628 120.200 -0.037 0.000 2.481 333 E HA -0.036 4.314 4.350 0.000 0.000 0.263 333 E C -0.139 176.439 176.600 -0.037 0.000 0.992 333 E CA 0.226 56.625 56.400 -0.001 0.000 0.938 333 E CB 0.628 30.370 29.700 0.070 0.000 0.933 333 E HN -0.063 nan 8.360 nan 0.000 0.453 334 S N 2.844 118.523 115.700 -0.036 0.000 2.549 334 S HA 0.015 4.485 4.470 0.000 0.000 0.286 334 S C 0.492 175.077 174.600 -0.025 0.000 1.314 334 S CA -0.485 57.684 58.200 -0.051 0.000 1.062 334 S CB 0.271 63.450 63.200 -0.035 0.000 0.865 334 S HN 0.500 nan 8.310 nan 0.000 0.498 335 N N 3.490 122.170 118.700 -0.034 0.000 2.362 335 N HA 0.095 4.835 4.740 0.000 0.000 0.211 335 N C -0.037 175.480 175.510 0.010 0.000 1.170 335 N CA 0.241 53.294 53.050 0.005 0.000 0.828 335 N CB 0.376 38.881 38.487 0.031 0.000 1.034 335 N HN 0.649 nan 8.380 nan 0.000 0.475 336 Q N -0.282 119.518 119.800 0.000 0.000 2.211 336 Q HA 0.323 4.663 4.340 0.000 0.000 0.301 336 Q C 0.281 176.283 176.000 0.003 0.000 0.884 336 Q CA -0.407 55.398 55.803 0.004 0.000 1.115 336 Q CB 1.051 29.789 28.738 -0.000 0.000 1.217 336 Q HN 0.181 nan 8.270 nan 0.000 0.451 337 G N 0.000 108.803 108.800 0.005 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 45.103 45.100 0.006 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925