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 3ch6_1_D DATA FIRST_RESID 12 DATA SEQUENCE SMTGGQQMGR GSNEEFRPEM LQGKKVIVTG ASKGIGREMA YHLAKMGAHV DATA SEQUENCE VVTARSKETL QKVVSHCLEL GAASAHYIAG TMEDMTFAEQ FVAQAGKLMG DATA SEQUENCE GLDMLILNHI TNTSLNLFHD DIHHVRKSME VNFLSYVVLT VAALPMLKQS DATA SEQUENCE NGSIVVVSSL AGKVAYPMVA AYSASKFALD GFFSSIRKEY SVSRVNVSIT DATA SEQUENCE LCVLGLIDTE TAMKAVSGIV HMQAAPKEEC ALEIIKGGAL RQEEVYYDSS DATA SEQUENCE RWTTLLIRNP CRKILEELYS TSY 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.601 174.600 0.002 0.000 1.055 12 S CA 0.000 58.203 58.200 0.004 0.000 1.107 12 S CB 0.000 63.202 63.200 0.003 0.000 0.593 13 M N 3.144 122.745 119.600 0.002 0.000 2.475 13 M HA 0.250 4.730 4.480 -0.000 0.000 0.261 13 M C -0.501 175.799 176.300 0.000 0.000 1.177 13 M CA 0.600 55.900 55.300 0.000 0.000 0.979 13 M CB 0.240 32.840 32.600 -0.000 0.000 1.482 13 M HN 0.378 nan 8.290 nan 0.000 0.484 14 T N 0.251 114.805 114.554 0.001 0.000 2.925 14 T HA 0.772 5.122 4.350 -0.000 0.000 0.285 14 T C 0.317 175.018 174.700 0.001 0.000 1.021 14 T CA -0.563 61.538 62.100 0.001 0.000 1.042 14 T CB 2.380 71.248 68.868 0.001 0.000 1.037 14 T HN 0.448 nan 8.240 nan 0.000 0.481 15 G N -1.032 107.768 108.800 -0.000 0.000 2.623 15 G HA2 0.722 4.682 3.960 -0.000 0.000 0.290 15 G HA3 0.722 4.682 3.960 -0.000 0.000 0.290 15 G C -0.643 174.256 174.900 -0.002 0.000 1.437 15 G CA -0.078 45.022 45.100 -0.001 0.000 0.798 15 G HN 1.103 nan 8.290 nan 0.000 0.488 16 G N -2.582 106.216 108.800 -0.002 0.000 2.351 16 G HA2 0.669 4.629 3.960 -0.000 0.000 0.353 16 G HA3 0.669 4.629 3.960 -0.000 0.000 0.353 16 G C -0.760 174.137 174.900 -0.005 0.000 1.358 16 G CA 0.725 45.823 45.100 -0.004 0.000 0.995 16 G HN 2.010 nan 8.290 nan 0.000 0.611 17 Q N -0.803 118.993 119.800 -0.007 0.000 2.375 17 Q HA 0.758 5.098 4.340 -0.000 0.000 0.271 17 Q C 0.604 176.596 176.000 -0.014 0.000 1.074 17 Q CA -0.234 55.565 55.803 -0.008 0.000 0.808 17 Q CB 1.559 30.294 28.738 -0.005 0.000 1.327 17 Q HN 0.727 nan 8.270 nan 0.000 0.441 18 Q N 0.633 120.421 119.800 -0.020 0.000 2.402 18 Q HA 0.145 4.485 4.340 -0.000 0.000 0.206 18 Q C -0.001 175.978 176.000 -0.034 0.000 0.919 18 Q CA 0.388 56.170 55.803 -0.034 0.000 0.923 18 Q CB 0.575 29.283 28.738 -0.050 0.000 1.048 18 Q HN 0.707 nan 8.270 nan 0.000 0.515 19 M N 1.268 120.856 119.600 -0.020 0.000 2.589 19 M HA 0.280 4.760 4.480 -0.000 0.000 0.340 19 M C 0.491 176.787 176.300 -0.006 0.000 1.308 19 M CA 0.006 55.298 55.300 -0.012 0.000 1.332 19 M CB 0.412 33.012 32.600 -0.000 0.000 1.219 19 M HN 0.001 nan 8.290 nan 0.000 0.467 20 G N 1.554 110.349 108.800 -0.008 0.000 3.434 20 G HA2 0.529 4.489 3.960 -0.000 0.000 0.197 20 G HA3 0.529 4.489 3.960 -0.000 0.000 0.197 20 G C 0.035 174.935 174.900 0.000 0.000 1.559 20 G CA -0.406 44.691 45.100 -0.004 0.000 0.852 20 G HN 0.632 nan 8.290 nan 0.000 0.682 21 R N -0.353 120.147 120.500 -0.000 0.000 2.401 21 R HA 0.508 4.848 4.340 -0.000 0.000 0.299 21 R C 1.248 177.551 176.300 0.004 0.000 1.064 21 R CA 0.750 56.852 56.100 0.003 0.000 1.000 21 R CB -0.766 29.535 30.300 0.002 0.000 0.973 21 R HN 2.462 nan 8.270 nan 0.000 0.438 22 G N 0.892 109.698 108.800 0.010 0.000 2.143 22 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.249 22 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.249 22 G C 1.026 175.937 174.900 0.019 0.000 0.981 22 G CA 0.888 45.997 45.100 0.015 0.000 0.665 22 G HN 1.334 nan 8.290 nan 0.000 0.528 23 S N 0.362 116.071 115.700 0.016 0.000 2.562 23 S HA 0.024 4.494 4.470 -0.000 0.000 0.221 23 S C 1.778 176.403 174.600 0.042 0.000 0.975 23 S CA 0.736 58.947 58.200 0.019 0.000 0.918 23 S CB -0.197 63.006 63.200 0.004 0.000 0.772 23 S HN 0.856 nan 8.310 nan 0.000 0.531 24 N N 0.898 119.622 118.700 0.040 0.000 2.373 24 N HA 0.067 4.807 4.740 -0.000 0.000 0.181 24 N C 1.274 176.816 175.510 0.052 0.000 1.082 24 N CA 0.922 53.999 53.050 0.045 0.000 0.885 24 N CB -0.051 38.457 38.487 0.035 0.000 0.977 24 N HN 0.616 nan 8.380 nan 0.000 0.462 25 E N 1.303 121.533 120.200 0.051 0.000 2.306 25 E HA 0.110 4.460 4.350 -0.000 0.000 0.201 25 E C 0.160 176.802 176.600 0.069 0.000 0.874 25 E CA 0.206 56.638 56.400 0.053 0.000 0.972 25 E CB 0.175 29.899 29.700 0.040 0.000 0.957 25 E HN 0.204 nan 8.360 nan 0.000 0.492 26 E N -0.167 120.074 120.200 0.068 0.000 2.141 26 E HA 0.468 4.818 4.350 -0.000 0.000 0.259 26 E C -1.263 175.398 176.600 0.101 0.000 0.883 26 E CA -0.991 55.458 56.400 0.081 0.000 0.744 26 E CB 0.250 29.978 29.700 0.047 0.000 1.150 26 E HN 0.331 nan 8.360 nan 0.000 0.420 27 F N 3.498 123.447 119.950 -0.001 0.000 2.459 27 F HA 0.405 4.932 4.527 -0.000 0.000 0.346 27 F C -0.014 175.783 175.800 -0.006 0.000 1.128 27 F CA 0.248 58.244 58.000 -0.006 0.000 1.268 27 F CB 0.512 39.502 39.000 -0.016 0.000 1.161 27 F HN 0.348 nan 8.300 nan 0.000 0.583 28 R N 5.606 125.500 120.500 -1.010 0.000 2.548 28 R HA 0.221 4.561 4.340 -0.000 0.000 0.280 28 R C -2.096 173.486 176.300 -1.197 0.000 1.061 28 R CA -1.680 53.969 56.100 -0.751 0.000 0.915 28 R CB 1.804 31.887 30.300 -0.362 0.000 1.210 28 R HN 0.320 nan 8.270 nan 0.000 0.442 29 P HA -0.231 nan 4.420 nan 0.000 0.218 29 P C 0.336 177.497 177.300 -0.231 0.000 1.152 29 P CA 1.420 64.360 63.100 -0.266 0.000 0.857 29 P CB 0.384 32.063 31.700 -0.036 0.000 0.787 30 E N -1.435 118.625 120.200 -0.234 0.000 2.401 30 E HA -0.110 4.240 4.350 -0.000 0.000 0.199 30 E C 1.849 178.359 176.600 -0.150 0.000 1.023 30 E CA 0.878 57.188 56.400 -0.150 0.000 0.859 30 E CB -0.901 28.726 29.700 -0.122 0.000 0.780 30 E HN 0.341 nan 8.360 nan 0.000 0.523 31 M N -0.525 118.925 119.600 -0.249 0.000 2.374 31 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 31 M C 0.963 177.240 176.300 -0.038 0.000 1.067 31 M CA 0.709 55.919 55.300 -0.151 0.000 1.103 31 M CB 0.206 32.683 32.600 -0.205 0.000 1.402 31 M HN 0.103 nan 8.290 nan 0.000 0.444 32 L N -0.436 120.777 121.223 -0.016 0.000 2.554 32 L HA 0.144 4.484 4.340 -0.000 0.000 0.225 32 L C 1.026 177.911 176.870 0.024 0.000 1.104 32 L CA 0.585 55.453 54.840 0.047 0.000 0.866 32 L CB -0.712 41.411 42.059 0.106 0.000 1.047 32 L HN 0.336 nan 8.230 nan 0.000 0.468 33 Q N 0.626 120.422 119.800 -0.007 0.000 2.275 33 Q HA 0.152 4.492 4.340 -0.000 0.000 0.293 33 Q C 1.161 177.163 176.000 0.003 0.000 1.129 33 Q CA 1.004 56.797 55.803 -0.016 0.000 0.971 33 Q CB 0.126 28.846 28.738 -0.030 0.000 1.098 33 Q HN 0.502 nan 8.270 nan 0.000 0.386 34 G N 3.256 112.054 108.800 -0.004 0.000 2.184 34 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.264 34 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.264 34 G C -0.174 174.838 174.900 0.186 0.000 0.975 34 G CA 0.112 45.256 45.100 0.072 0.000 0.642 34 G HN 0.520 nan 8.290 nan 0.000 0.536 35 K N 0.537 121.008 120.400 0.118 0.000 2.295 35 K HA 0.372 4.692 4.320 -0.000 0.000 0.270 35 K C 0.520 177.219 176.600 0.165 0.000 1.011 35 K CA -0.022 56.334 56.287 0.116 0.000 0.953 35 K CB 0.721 33.269 32.500 0.080 0.000 0.956 35 K HN 0.349 nan 8.250 nan 0.000 0.477 36 K N 1.496 121.966 120.400 0.117 0.000 2.281 36 K HA 0.324 4.644 4.320 -0.000 0.000 0.272 36 K C -0.728 175.917 176.600 0.076 0.000 1.048 36 K CA -0.500 55.847 56.287 0.100 0.000 0.898 36 K CB 1.097 33.605 32.500 0.012 0.000 1.128 36 K HN 0.159 nan 8.250 nan 0.000 0.460 37 V N 4.664 124.637 119.914 0.099 0.000 2.588 37 V HA 0.431 4.551 4.120 -0.000 0.000 0.304 37 V C -0.177 175.975 176.094 0.096 0.000 1.042 37 V CA -0.938 61.414 62.300 0.085 0.000 0.877 37 V CB 1.715 33.592 31.823 0.089 0.000 0.996 37 V HN 0.648 nan 8.190 nan 0.000 0.425 38 I N 4.056 124.679 120.570 0.088 0.000 2.385 38 I HA 0.517 4.687 4.170 -0.000 0.000 0.294 38 I C -0.702 175.489 176.117 0.124 0.000 0.988 38 I CA -0.621 60.763 61.300 0.140 0.000 1.265 38 I CB 1.905 39.999 38.000 0.156 0.000 1.388 38 I HN 0.343 nan 8.210 nan 0.000 0.480 39 V N 4.560 124.560 119.914 0.143 0.000 2.443 39 V HA 0.360 4.480 4.120 -0.000 0.000 0.293 39 V C 0.217 176.360 176.094 0.082 0.000 1.021 39 V CA -0.681 61.671 62.300 0.087 0.000 0.848 39 V CB 1.570 33.431 31.823 0.063 0.000 0.998 39 V HN 0.851 nan 8.190 nan 0.000 0.424 40 T N 0.458 115.046 114.554 0.057 0.000 2.912 40 T HA 0.606 4.956 4.350 -0.000 0.000 0.280 40 T C 1.076 175.823 174.700 0.078 0.000 0.989 40 T CA 0.216 62.340 62.100 0.041 0.000 0.995 40 T CB 1.478 70.419 68.868 0.122 0.000 1.077 40 T HN 1.996 nan 8.240 nan 0.000 0.531 41 G N 0.140 108.986 108.800 0.077 0.000 2.341 41 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.292 41 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.292 41 G C 0.639 175.555 174.900 0.027 0.000 1.021 41 G CA 0.167 45.320 45.100 0.089 0.000 0.905 41 G HN 1.545 nan 8.290 nan 0.000 0.508 42 A N -0.246 122.575 122.820 0.001 0.000 2.415 42 A HA 0.585 4.905 4.320 -0.000 0.000 0.248 42 A C 2.122 179.667 177.584 -0.064 0.000 1.299 42 A CA 1.346 53.365 52.037 -0.029 0.000 0.899 42 A CB -0.151 18.847 19.000 -0.005 0.000 0.997 42 A HN 1.444 nan 8.150 nan 0.000 0.506 43 S N -0.169 115.498 115.700 -0.054 0.000 2.501 43 S HA 0.154 4.624 4.470 -0.000 0.000 0.220 43 S C 0.711 175.266 174.600 -0.075 0.000 0.997 43 S CA 0.205 58.364 58.200 -0.069 0.000 0.919 43 S CB -0.053 63.108 63.200 -0.065 0.000 0.778 43 S HN 0.589 nan 8.310 nan 0.000 0.523 44 K N -0.732 119.627 120.400 -0.068 0.000 2.507 44 K HA 0.626 4.946 4.320 -0.000 0.000 0.284 44 K C 0.678 177.242 176.600 -0.059 0.000 1.038 44 K CA -0.815 55.434 56.287 -0.062 0.000 0.903 44 K CB 0.165 32.644 32.500 -0.034 0.000 1.531 44 K HN 0.111 nan 8.250 nan 0.000 0.430 45 G N 1.023 109.796 108.800 -0.044 0.000 2.652 45 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.318 45 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.318 45 G C 0.884 175.761 174.900 -0.039 0.000 1.295 45 G CA 0.807 45.891 45.100 -0.028 0.000 0.999 45 G HN 0.620 nan 8.290 nan 0.000 0.548 46 I N 1.735 122.296 120.570 -0.016 0.000 2.315 46 I HA 0.010 4.180 4.170 -0.000 0.000 0.248 46 I C 3.076 179.175 176.117 -0.031 0.000 1.117 46 I CA 1.677 62.968 61.300 -0.015 0.000 1.404 46 I CB -0.735 37.266 38.000 0.002 0.000 1.071 46 I HN 0.592 nan 8.210 nan 0.000 0.419 47 G N 0.783 109.565 108.800 -0.030 0.000 2.418 47 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 47 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 47 G C 1.780 176.620 174.900 -0.101 0.000 1.158 47 G CA 0.747 45.825 45.100 -0.037 0.000 0.771 47 G HN 0.289 nan 8.290 nan 0.000 0.545 48 R N 0.265 120.666 120.500 -0.166 0.000 2.081 48 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 48 R C 2.378 178.352 176.300 -0.543 0.000 1.131 48 R CA 1.525 57.402 56.100 -0.371 0.000 0.960 48 R CB -0.147 29.929 30.300 -0.374 0.000 0.856 48 R HN 0.213 nan 8.270 nan 0.000 0.436 49 E N 0.504 120.537 120.200 -0.278 0.000 2.110 49 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 49 E C 2.011 178.592 176.600 -0.031 0.000 0.988 49 E CA 1.445 57.752 56.400 -0.155 0.000 0.804 49 E CB -0.218 29.464 29.700 -0.029 0.000 0.745 49 E HN 0.507 nan 8.360 nan 0.000 0.458 50 M N 0.180 119.785 119.600 0.008 0.000 2.117 50 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 50 M C 2.406 178.752 176.300 0.076 0.000 1.065 50 M CA 1.463 56.814 55.300 0.085 0.000 1.114 50 M CB -0.362 32.258 32.600 0.033 0.000 1.361 50 M HN 0.058 nan 8.290 nan 0.000 0.408 51 A N -0.130 122.684 122.820 -0.011 0.000 1.933 51 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 51 A C 1.833 179.520 177.584 0.172 0.000 1.175 51 A CA 1.487 53.551 52.037 0.045 0.000 0.628 51 A CB -0.893 18.096 19.000 -0.017 0.000 0.814 51 A HN 0.423 nan 8.150 nan 0.000 0.444 52 Y N -0.286 120.015 120.300 0.002 0.000 2.163 52 Y HA -0.152 4.398 4.550 -0.000 0.000 0.288 52 Y C 2.655 178.520 175.900 -0.059 0.000 1.136 52 Y CA 0.913 58.978 58.100 -0.059 0.000 1.147 52 Y CB -1.264 37.139 38.460 -0.095 0.000 0.987 52 Y HN 0.454 nan 8.280 nan 0.000 0.509 53 H N -0.179 118.993 119.070 0.171 0.000 2.319 53 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 53 H C 2.449 177.828 175.328 0.085 0.000 1.092 53 H CA 1.741 57.849 56.048 0.099 0.000 1.302 53 H CB -0.616 29.183 29.762 0.060 0.000 1.373 53 H HN 0.287 nan 8.280 nan 0.000 0.497 54 L N 0.065 121.418 121.223 0.216 0.000 2.083 54 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 54 L C 2.910 179.836 176.870 0.093 0.000 1.083 54 L CA 0.949 55.874 54.840 0.142 0.000 0.752 54 L CB -0.463 41.668 42.059 0.120 0.000 0.899 54 L HN 0.213 nan 8.230 nan 0.000 0.433 55 A N 0.374 123.247 122.820 0.088 0.000 1.858 55 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 55 A C 2.309 179.891 177.584 -0.003 0.000 1.190 55 A CA 1.800 53.855 52.037 0.029 0.000 0.617 55 A CB -0.387 18.628 19.000 0.024 0.000 0.827 55 A HN 0.346 nan 8.150 nan 0.000 0.443 56 K N -0.631 119.776 120.400 0.010 0.000 2.063 56 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 56 K C 1.793 178.406 176.600 0.021 0.000 1.048 56 K CA 1.787 58.076 56.287 0.004 0.000 0.928 56 K CB -0.366 32.154 32.500 0.033 0.000 0.713 56 K HN 0.519 nan 8.250 nan 0.000 0.442 57 M N 0.115 119.748 119.600 0.055 0.000 2.686 57 M HA 0.028 4.508 4.480 -0.000 0.000 0.246 57 M C 0.669 176.971 176.300 0.003 0.000 1.096 57 M CA 0.811 56.137 55.300 0.043 0.000 1.076 57 M CB 0.041 32.694 32.600 0.088 0.000 1.504 57 M HN 0.423 nan 8.290 nan 0.000 0.524 58 G N 1.319 110.109 108.800 -0.017 0.000 2.272 58 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.280 58 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.280 58 G C 0.003 174.849 174.900 -0.091 0.000 1.067 58 G CA 0.074 45.137 45.100 -0.062 0.000 0.902 58 G HN 0.701 nan 8.290 nan 0.000 0.500 59 A N 0.050 122.839 122.820 -0.051 0.000 2.252 59 A HA 0.761 5.081 4.320 -0.000 0.000 0.305 59 A C 0.373 177.900 177.584 -0.096 0.000 1.097 59 A CA -0.611 51.404 52.037 -0.036 0.000 0.849 59 A CB 0.562 19.591 19.000 0.049 0.000 1.142 59 A HN 0.483 nan 8.150 nan 0.000 0.499 60 H N -0.119 118.978 119.070 0.045 0.000 2.580 60 H HA 0.435 4.991 4.556 -0.000 0.000 0.322 60 H C -0.125 175.245 175.328 0.070 0.000 1.082 60 H CA 0.325 56.406 56.048 0.055 0.000 1.383 60 H CB 1.239 31.033 29.762 0.054 0.000 1.450 60 H HN 0.590 nan 8.280 nan 0.000 0.505 61 V N 0.978 121.008 119.914 0.193 0.000 2.962 61 V HA 0.655 4.775 4.120 -0.000 0.000 0.313 61 V C -0.665 175.549 176.094 0.200 0.000 1.099 61 V CA -0.815 61.586 62.300 0.168 0.000 0.971 61 V CB 2.141 34.043 31.823 0.133 0.000 1.028 61 V HN 0.394 nan 8.190 nan 0.000 0.430 62 V N 4.169 124.202 119.914 0.197 0.000 2.482 62 V HA 0.630 4.750 4.120 -0.000 0.000 0.295 62 V C -0.057 176.212 176.094 0.291 0.000 1.026 62 V CA -0.171 62.276 62.300 0.246 0.000 0.856 62 V CB 1.655 33.580 31.823 0.171 0.000 1.001 62 V HN 1.190 nan 8.190 nan 0.000 0.424 63 V N 1.885 121.978 119.914 0.298 0.000 2.732 63 V HA 0.972 5.092 4.120 -0.000 0.000 0.310 63 V C -0.227 176.015 176.094 0.246 0.000 1.053 63 V CA -0.232 62.208 62.300 0.233 0.000 0.957 63 V CB 1.866 33.785 31.823 0.158 0.000 1.018 63 V HN 0.850 nan 8.190 nan 0.000 0.452 64 T N 1.453 116.054 114.554 0.080 0.000 2.883 64 T HA 0.905 5.255 4.350 -0.000 0.000 0.301 64 T C -0.614 174.037 174.700 -0.082 0.000 1.158 64 T CA 0.390 62.453 62.100 -0.063 0.000 1.007 64 T CB 1.601 70.141 68.868 -0.548 0.000 1.186 64 T HN 2.389 nan 8.240 nan 0.000 0.499 65 A N 2.221 124.986 122.820 -0.092 0.000 2.343 65 A HA 0.522 4.842 4.320 -0.000 0.000 0.296 65 A C 0.254 177.764 177.584 -0.123 0.000 1.020 65 A CA -0.441 51.538 52.037 -0.096 0.000 0.579 65 A CB 0.152 19.117 19.000 -0.058 0.000 1.441 65 A HN 0.768 nan 8.150 nan 0.000 0.552 66 R N 0.173 120.602 120.500 -0.118 0.000 2.100 66 R HA 0.109 4.449 4.340 -0.000 0.000 0.220 66 R C 0.980 177.219 176.300 -0.101 0.000 1.091 66 R CA 1.224 57.241 56.100 -0.138 0.000 0.986 66 R CB -0.038 30.192 30.300 -0.117 0.000 0.888 66 R HN 0.591 nan 8.270 nan 0.000 0.444 67 S N 1.518 117.166 115.700 -0.086 0.000 2.423 67 S HA 0.030 4.500 4.470 -0.000 0.000 0.302 67 S C 1.107 175.631 174.600 -0.128 0.000 1.143 67 S CA -0.390 57.758 58.200 -0.087 0.000 1.080 67 S CB 0.607 63.760 63.200 -0.077 0.000 1.081 67 S HN 0.287 nan 8.310 nan 0.000 0.522 68 K N 4.244 124.581 120.400 -0.106 0.000 2.103 68 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 68 K C 1.271 177.694 176.600 -0.295 0.000 1.048 68 K CA 2.010 58.196 56.287 -0.168 0.000 0.930 68 K CB -0.161 32.361 32.500 0.036 0.000 0.716 68 K HN 0.516 nan 8.250 nan 0.000 0.444 69 E N 0.325 120.431 120.200 -0.155 0.000 2.106 69 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 69 E C 1.909 178.418 176.600 -0.152 0.000 0.984 69 E CA 1.871 58.195 56.400 -0.128 0.000 0.806 69 E CB -0.232 29.429 29.700 -0.065 0.000 0.750 69 E HN 0.421 nan 8.360 nan 0.000 0.458 70 T N 0.653 115.117 114.554 -0.149 0.000 2.896 70 T HA 0.025 4.375 4.350 -0.000 0.000 0.263 70 T C 1.877 176.480 174.700 -0.161 0.000 1.050 70 T CA 0.460 62.488 62.100 -0.120 0.000 1.140 70 T CB -0.152 68.665 68.868 -0.085 0.000 0.877 70 T HN 0.035 nan 8.240 nan 0.000 0.457 71 L N 1.017 122.077 121.223 -0.272 0.000 2.042 71 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 71 L C 2.898 179.540 176.870 -0.380 0.000 1.076 71 L CA 1.316 55.952 54.840 -0.341 0.000 0.749 71 L CB -0.485 41.271 42.059 -0.505 0.000 0.893 71 L HN 0.235 nan 8.230 nan 0.000 0.432 72 Q N 0.575 120.054 119.800 -0.534 0.000 2.084 72 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 72 Q C 2.081 178.059 176.000 -0.037 0.000 0.978 72 Q CA 1.698 57.356 55.803 -0.242 0.000 0.844 72 Q CB -0.009 28.643 28.738 -0.143 0.000 0.898 72 Q HN 0.316 nan 8.270 nan 0.000 0.426 73 K N -0.621 119.752 120.400 -0.045 0.000 2.057 73 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 73 K C 2.071 178.733 176.600 0.103 0.000 1.049 73 K CA 1.473 57.772 56.287 0.021 0.000 0.931 73 K CB -0.283 32.217 32.500 -0.000 0.000 0.714 73 K HN 0.124 nan 8.250 nan 0.000 0.440 74 V N 1.475 121.450 119.914 0.102 0.000 2.358 74 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 74 V C 2.434 178.673 176.094 0.243 0.000 1.047 74 V CA 1.284 63.719 62.300 0.225 0.000 1.035 74 V CB -0.308 31.563 31.823 0.079 0.000 0.658 74 V HN 0.039 nan 8.190 nan 0.000 0.452 75 V N -0.251 119.757 119.914 0.157 0.000 2.295 75 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 75 V C 2.590 178.760 176.094 0.126 0.000 1.049 75 V CA 2.374 64.771 62.300 0.162 0.000 1.024 75 V CB -0.571 31.390 31.823 0.230 0.000 0.648 75 V HN 0.557 nan 8.190 nan 0.000 0.447 76 S N -1.558 114.213 115.700 0.119 0.000 2.359 76 S HA -0.262 4.208 4.470 -0.000 0.000 0.224 76 S C 1.955 176.619 174.600 0.107 0.000 1.035 76 S CA 1.652 59.908 58.200 0.092 0.000 1.018 76 S CB -0.519 62.728 63.200 0.078 0.000 0.876 76 S HN 0.719 nan 8.310 nan 0.000 0.448 77 H N -0.450 118.626 119.070 0.010 0.000 2.421 77 H HA -0.092 4.464 4.556 -0.000 0.000 0.298 77 H C 2.150 177.422 175.328 -0.094 0.000 1.087 77 H CA 1.358 57.355 56.048 -0.086 0.000 1.330 77 H CB -0.073 29.574 29.762 -0.192 0.000 1.388 77 H HN 0.400 nan 8.280 nan 0.000 0.526 78 C N 0.544 119.856 119.300 0.021 0.000 2.432 78 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 78 C C 2.956 177.904 174.990 -0.070 0.000 1.249 78 C CA 0.602 59.617 59.018 -0.006 0.000 1.725 78 C CB -1.005 26.802 27.740 0.113 0.000 2.028 78 C HN 0.513 nan 8.230 nan 0.000 0.477 79 L N 0.188 121.387 121.223 -0.040 0.000 2.083 79 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 79 L C 2.670 179.494 176.870 -0.077 0.000 1.083 79 L CA 1.523 56.333 54.840 -0.051 0.000 0.752 79 L CB -0.757 41.284 42.059 -0.029 0.000 0.899 79 L HN 0.458 nan 8.230 nan 0.000 0.433 80 E N 0.304 120.447 120.200 -0.096 0.000 2.051 80 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 80 E C 2.307 178.800 176.600 -0.178 0.000 0.991 80 E CA 1.068 57.399 56.400 -0.114 0.000 0.799 80 E CB -0.044 29.599 29.700 -0.095 0.000 0.748 80 E HN 0.453 nan 8.360 nan 0.000 0.449 81 L N -1.039 120.008 121.223 -0.294 0.000 2.362 81 L HA -0.041 4.299 4.340 -0.000 0.000 0.219 81 L C 1.460 178.241 176.870 -0.149 0.000 1.134 81 L CA 0.851 55.523 54.840 -0.279 0.000 0.807 81 L CB 0.051 41.887 42.059 -0.372 0.000 0.927 81 L HN 0.396 nan 8.230 nan 0.000 0.447 82 G N -0.925 107.806 108.800 -0.116 0.000 2.151 82 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.140 82 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.140 82 G C 0.248 175.102 174.900 -0.076 0.000 1.020 82 G CA -0.307 44.744 45.100 -0.081 0.000 0.688 82 G HN 0.400 nan 8.290 nan 0.000 0.500 83 A N 0.337 123.112 122.820 -0.074 0.000 2.498 83 A HA 0.719 5.039 4.320 -0.000 0.000 0.239 83 A C 1.810 179.321 177.584 -0.122 0.000 1.068 83 A CA 1.120 53.111 52.037 -0.076 0.000 0.766 83 A CB 0.469 19.445 19.000 -0.039 0.000 1.003 83 A HN 1.783 nan 8.150 nan 0.000 0.497 84 A N 1.858 124.541 122.820 -0.228 0.000 2.019 84 A HA 0.314 4.634 4.320 -0.000 0.000 0.219 84 A C 1.172 178.631 177.584 -0.207 0.000 1.164 84 A CA 1.761 53.587 52.037 -0.351 0.000 0.644 84 A CB -0.547 17.958 19.000 -0.826 0.000 0.805 84 A HN 2.330 nan 8.150 nan 0.000 0.449 85 S N -3.553 112.086 115.700 -0.102 0.000 2.586 85 S HA 0.619 5.089 4.470 -0.000 0.000 0.277 85 S C -1.015 173.586 174.600 0.002 0.000 1.131 85 S CA -0.022 58.204 58.200 0.043 0.000 0.848 85 S CB 0.734 64.140 63.200 0.342 0.000 1.091 85 S HN 1.771 nan 8.310 nan 0.000 0.453 86 A N 2.585 125.293 122.820 -0.187 0.000 2.456 86 A HA 0.797 5.117 4.320 -0.000 0.000 0.288 86 A C -1.113 176.248 177.584 -0.370 0.000 1.042 86 A CA -0.628 51.333 52.037 -0.127 0.000 0.738 86 A CB 0.954 19.939 19.000 -0.024 0.000 1.266 86 A HN 0.892 nan 8.150 nan 0.000 0.407 87 H N 0.415 119.564 119.070 0.132 0.000 2.949 87 H HA 0.671 5.227 4.556 -0.000 0.000 0.356 87 H C -1.449 174.009 175.328 0.217 0.000 1.212 87 H CA -0.235 55.881 56.048 0.113 0.000 1.136 87 H CB 2.190 31.970 29.762 0.031 0.000 1.869 87 H HN 0.844 nan 8.280 nan 0.000 0.556 88 Y N -0.756 119.696 120.300 0.253 0.000 2.524 88 Y HA 0.697 5.247 4.550 -0.000 0.000 0.347 88 Y C -1.643 174.399 175.900 0.236 0.000 1.005 88 Y CA -1.177 57.053 58.100 0.217 0.000 1.025 88 Y CB 1.253 39.799 38.460 0.143 0.000 1.275 88 Y HN 0.412 nan 8.280 nan 0.000 0.460 89 I N 3.456 124.300 120.570 0.455 0.000 2.468 89 I HA 0.680 4.850 4.170 -0.000 0.000 0.285 89 I C -0.526 175.856 176.117 0.442 0.000 1.039 89 I CA -1.104 60.444 61.300 0.414 0.000 1.074 89 I CB 1.946 40.251 38.000 0.509 0.000 1.228 89 I HN 0.940 nan 8.210 nan 0.000 0.436 90 A N 4.577 127.614 122.820 0.360 0.000 2.310 90 A HA 0.952 5.272 4.320 -0.000 0.000 0.299 90 A C 0.221 177.690 177.584 -0.191 0.000 1.147 90 A CA -0.052 52.058 52.037 0.121 0.000 0.818 90 A CB 0.823 19.895 19.000 0.121 0.000 1.096 90 A HN 0.948 nan 8.150 nan 0.000 0.495 91 G N -0.587 107.856 108.800 -0.594 0.000 2.338 91 G HA2 0.482 4.441 3.960 -0.000 0.000 0.295 91 G HA3 0.482 4.441 3.960 -0.000 0.000 0.295 91 G C -0.745 173.586 174.900 -0.949 0.000 1.461 91 G CA 0.126 44.420 45.100 -1.343 0.000 0.817 91 G HN 1.067 nan 8.290 nan 0.000 0.556 92 T N 0.670 114.801 114.554 -0.705 0.000 2.799 92 T HA 0.432 4.782 4.350 -0.000 0.000 0.286 92 T C 1.466 176.082 174.700 -0.140 0.000 0.973 92 T CA -0.571 61.345 62.100 -0.308 0.000 1.035 92 T CB 0.636 69.407 68.868 -0.161 0.000 0.932 92 T HN 0.346 nan 8.240 nan 0.000 0.469 93 M N 3.440 123.001 119.600 -0.064 0.000 2.682 93 M HA 0.101 4.581 4.480 -0.000 0.000 0.235 93 M C 1.519 177.876 176.300 0.095 0.000 1.114 93 M CA 0.703 56.017 55.300 0.024 0.000 1.053 93 M CB -0.717 31.762 32.600 -0.200 0.000 1.599 93 M HN 0.761 nan 8.290 nan 0.000 0.520 94 E N 0.028 120.265 120.200 0.062 0.000 2.285 94 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 94 E C 0.415 177.057 176.600 0.071 0.000 0.997 94 E CA 0.325 56.765 56.400 0.066 0.000 0.845 94 E CB 0.192 29.917 29.700 0.042 0.000 0.782 94 E HN 0.304 nan 8.360 nan 0.000 0.491 95 D N 0.535 120.988 120.400 0.088 0.000 2.428 95 D HA 0.031 4.671 4.640 -0.000 0.000 0.221 95 D C 0.927 177.317 176.300 0.150 0.000 1.123 95 D CA -0.136 53.933 54.000 0.114 0.000 0.869 95 D CB 0.805 41.682 40.800 0.127 0.000 1.032 95 D HN -0.106 nan 8.370 nan 0.000 0.506 96 M N 2.127 121.785 119.600 0.096 0.000 2.374 96 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 96 M C 1.702 178.041 176.300 0.065 0.000 1.067 96 M CA 0.823 56.167 55.300 0.073 0.000 1.103 96 M CB -0.990 31.635 32.600 0.041 0.000 1.402 96 M HN 0.276 nan 8.290 nan 0.000 0.444 97 T N 0.765 115.367 114.554 0.081 0.000 2.737 97 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 97 T C 1.522 176.269 174.700 0.078 0.000 1.038 97 T CA 1.121 63.263 62.100 0.069 0.000 1.144 97 T CB -0.405 68.507 68.868 0.074 0.000 0.866 97 T HN 0.329 nan 8.240 nan 0.000 0.434 98 F N 2.545 122.515 119.950 0.033 0.000 2.075 98 F HA -0.024 4.503 4.527 -0.000 0.000 0.297 98 F C 2.455 178.305 175.800 0.084 0.000 1.113 98 F CA 1.079 59.107 58.000 0.048 0.000 1.218 98 F CB -0.914 38.095 39.000 0.016 0.000 0.984 98 F HN 0.139 nan 8.300 nan 0.000 0.472 99 A N 0.064 122.817 122.820 -0.112 0.000 1.892 99 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 99 A C 2.296 179.818 177.584 -0.104 0.000 1.188 99 A CA 2.115 54.070 52.037 -0.136 0.000 0.631 99 A CB -1.236 17.787 19.000 0.039 0.000 0.822 99 A HN 0.643 nan 8.150 nan 0.000 0.447 100 E N -1.072 119.089 120.200 -0.064 0.000 2.047 100 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 100 E C 2.021 178.568 176.600 -0.090 0.000 0.987 100 E CA 1.226 57.596 56.400 -0.050 0.000 0.799 100 E CB -0.111 29.574 29.700 -0.024 0.000 0.752 100 E HN 0.551 nan 8.360 nan 0.000 0.449 101 Q N -0.300 119.432 119.800 -0.113 0.000 2.297 101 Q HA -0.110 4.229 4.340 -0.000 0.000 0.204 101 Q C 1.873 177.760 176.000 -0.188 0.000 0.962 101 Q CA 0.662 56.394 55.803 -0.119 0.000 0.879 101 Q CB -0.383 28.316 28.738 -0.065 0.000 0.947 101 Q HN 0.374 nan 8.270 nan 0.000 0.462 102 F N 0.984 120.670 119.950 -0.440 0.000 2.134 102 F HA -0.192 4.334 4.527 -0.000 0.000 0.299 102 F C 1.871 177.527 175.800 -0.241 0.000 1.097 102 F CA 0.991 58.712 58.000 -0.465 0.000 1.264 102 F CB -0.210 38.294 39.000 -0.827 0.000 1.001 102 F HN -0.162 nan 8.300 nan 0.000 0.479 103 V N 0.910 120.570 119.914 -0.423 0.000 2.307 103 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 103 V C 2.857 178.745 176.094 -0.342 0.000 1.045 103 V CA 1.736 63.783 62.300 -0.422 0.000 1.024 103 V CB -1.751 29.980 31.823 -0.154 0.000 0.651 103 V HN 0.498 nan 8.190 nan 0.000 0.449 104 A N -0.654 122.026 122.820 -0.233 0.000 1.873 104 A HA -0.341 3.979 4.320 -0.000 0.000 0.218 104 A C 2.205 179.656 177.584 -0.222 0.000 1.193 104 A CA 2.342 54.269 52.037 -0.184 0.000 0.629 104 A CB -0.640 18.284 19.000 -0.128 0.000 0.826 104 A HN 0.621 nan 8.150 nan 0.000 0.447 105 Q N -0.923 118.724 119.800 -0.256 0.000 2.045 105 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 105 Q C 2.496 178.312 176.000 -0.306 0.000 0.991 105 Q CA 1.670 57.325 55.803 -0.245 0.000 0.851 105 Q CB -0.438 28.181 28.738 -0.198 0.000 0.911 105 Q HN 0.703 nan 8.270 nan 0.000 0.418 106 A N 0.796 123.325 122.820 -0.485 0.000 1.908 106 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 106 A C 2.279 179.697 177.584 -0.275 0.000 1.181 106 A CA 1.802 53.574 52.037 -0.441 0.000 0.627 106 A CB -1.289 17.273 19.000 -0.730 0.000 0.818 106 A HN 0.526 nan 8.150 nan 0.000 0.445 107 G N -0.546 108.100 108.800 -0.256 0.000 2.440 107 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 107 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 107 G C 1.661 176.466 174.900 -0.158 0.000 1.154 107 G CA 1.329 46.323 45.100 -0.176 0.000 0.767 107 G HN 0.583 nan 8.290 nan 0.000 0.552 108 K N -0.123 120.177 120.400 -0.166 0.000 2.026 108 K HA 0.091 4.411 4.320 -0.000 0.000 0.208 108 K C 2.533 179.032 176.600 -0.168 0.000 1.048 108 K CA 0.757 56.955 56.287 -0.148 0.000 0.929 108 K CB -0.293 32.124 32.500 -0.138 0.000 0.713 108 K HN 0.312 nan 8.250 nan 0.000 0.439 109 L N 0.033 121.127 121.223 -0.216 0.000 2.079 109 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 109 L C 2.349 179.103 176.870 -0.194 0.000 1.081 109 L CA 1.290 55.960 54.840 -0.283 0.000 0.752 109 L CB -0.185 41.609 42.059 -0.442 0.000 0.896 109 L HN 0.316 nan 8.230 nan 0.000 0.433 110 M N -1.631 117.874 119.600 -0.158 0.000 2.414 110 M HA 0.209 4.689 4.480 -0.000 0.000 0.251 110 M C 1.038 177.220 176.300 -0.198 0.000 1.116 110 M CA 0.559 55.757 55.300 -0.170 0.000 1.056 110 M CB 0.754 33.282 32.600 -0.121 0.000 1.388 110 M HN 0.319 nan 8.290 nan 0.000 0.487 111 G N 1.750 110.461 108.800 -0.149 0.000 2.248 111 G HA2 0.024 3.984 3.960 -0.000 0.000 0.263 111 G HA3 0.024 3.984 3.960 -0.000 0.000 0.263 111 G C 0.245 175.080 174.900 -0.108 0.000 1.082 111 G CA 0.062 45.088 45.100 -0.124 0.000 0.863 111 G HN 0.868 nan 8.290 nan 0.000 0.495 112 G N -1.813 106.925 108.800 -0.103 0.000 2.331 112 G HA2 0.502 4.462 3.960 -0.000 0.000 0.402 112 G HA3 0.502 4.462 3.960 -0.000 0.000 0.402 112 G C -1.333 173.523 174.900 -0.073 0.000 1.275 112 G CA -0.091 44.961 45.100 -0.080 0.000 1.003 112 G HN 1.786 nan 8.290 nan 0.000 0.500 113 L N -0.200 120.993 121.223 -0.050 0.000 2.526 113 L HA 0.743 5.083 4.340 -0.000 0.000 0.263 113 L C -0.207 176.657 176.870 -0.010 0.000 0.943 113 L CA -0.448 54.374 54.840 -0.031 0.000 0.859 113 L CB 2.058 44.094 42.059 -0.039 0.000 1.313 113 L HN 0.655 nan 8.230 nan 0.000 0.406 114 D N 3.421 123.827 120.400 0.009 0.000 2.463 114 D HA 0.192 4.832 4.640 -0.000 0.000 0.237 114 D C -0.032 176.285 176.300 0.029 0.000 1.013 114 D CA 0.661 54.674 54.000 0.021 0.000 0.910 114 D CB 0.854 41.675 40.800 0.034 0.000 1.080 114 D HN 0.443 nan 8.370 nan 0.000 0.498 115 M N 1.425 121.045 119.600 0.034 0.000 2.267 115 M HA 0.322 4.802 4.480 -0.000 0.000 0.289 115 M C -2.131 174.189 176.300 0.032 0.000 1.043 115 M CA -0.807 54.515 55.300 0.036 0.000 0.928 115 M CB 2.571 35.196 32.600 0.043 0.000 1.613 115 M HN -0.173 nan 8.290 nan 0.000 0.450 116 L N 7.201 128.439 121.223 0.025 0.000 2.295 116 L HA 0.595 4.935 4.340 -0.000 0.000 0.281 116 L C -1.572 175.287 176.870 -0.018 0.000 1.018 116 L CA -0.094 54.757 54.840 0.019 0.000 0.841 116 L CB 0.957 43.032 42.059 0.027 0.000 1.218 116 L HN 0.675 nan 8.230 nan 0.000 0.424 117 I N 6.651 127.212 120.570 -0.015 0.000 2.306 117 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 117 I C -0.608 175.446 176.117 -0.104 0.000 1.036 117 I CA -0.437 60.830 61.300 -0.055 0.000 1.221 117 I CB 0.933 38.921 38.000 -0.020 0.000 1.385 117 I HN 0.453 nan 8.210 nan 0.000 0.472 118 L N 6.898 127.976 121.223 -0.242 0.000 2.259 118 L HA 0.335 4.675 4.340 -0.000 0.000 0.288 118 L C 1.004 177.651 176.870 -0.372 0.000 1.051 118 L CA -0.018 54.505 54.840 -0.527 0.000 0.824 118 L CB 0.527 41.955 42.059 -1.053 0.000 1.206 118 L HN 0.676 nan 8.230 nan 0.000 0.429 119 N N 1.568 120.183 118.700 -0.142 0.000 2.380 119 N HA -0.048 4.692 4.740 -0.000 0.000 0.227 119 N C 0.504 176.075 175.510 0.101 0.000 1.139 119 N CA -0.249 52.817 53.050 0.026 0.000 0.843 119 N CB 0.518 39.020 38.487 0.025 0.000 1.327 119 N HN 0.774 nan 8.380 nan 0.000 0.470 120 H N 1.134 120.287 119.070 0.139 0.000 2.913 120 H HA 0.377 4.933 4.556 -0.000 0.000 0.365 120 H C 0.541 176.002 175.328 0.222 0.000 1.155 120 H CA 0.135 56.276 56.048 0.155 0.000 1.417 120 H CB 0.416 30.245 29.762 0.112 0.000 1.386 120 H HN 0.189 nan 8.280 nan 0.000 0.614 121 I N -2.587 118.090 120.570 0.179 0.000 3.195 121 I HA 0.426 4.596 4.170 -0.000 0.000 0.313 121 I C -0.404 175.822 176.117 0.182 0.000 1.237 121 I CA -1.359 60.022 61.300 0.134 0.000 0.963 121 I CB 2.266 40.362 38.000 0.160 0.000 1.278 121 I HN 0.689 nan 8.210 nan 0.000 0.460 122 T N 1.609 116.263 114.554 0.166 0.000 2.897 122 T HA 0.267 4.617 4.350 -0.000 0.000 0.294 122 T C 0.096 174.896 174.700 0.167 0.000 1.004 122 T CA -0.267 61.930 62.100 0.162 0.000 1.106 122 T CB -0.038 68.922 68.868 0.154 0.000 0.949 122 T HN 0.608 nan 8.240 nan 0.000 0.520 123 N N 2.878 121.655 118.700 0.127 0.000 2.292 123 N HA 0.104 4.844 4.740 -0.000 0.000 0.258 123 N C -0.055 175.523 175.510 0.113 0.000 1.261 123 N CA 0.533 53.639 53.050 0.092 0.000 0.845 123 N CB 0.566 39.083 38.487 0.051 0.000 1.064 123 N HN 0.712 nan 8.380 nan 0.000 0.471 124 T N -1.151 113.437 114.554 0.057 0.000 2.923 124 T HA 0.630 4.980 4.350 -0.000 0.000 0.311 124 T C -0.773 173.891 174.700 -0.060 0.000 1.183 124 T CA -0.748 61.368 62.100 0.026 0.000 1.020 124 T CB 0.651 69.632 68.868 0.188 0.000 1.165 124 T HN 0.409 nan 8.240 nan 0.000 0.482 125 S N 3.220 118.864 115.700 -0.092 0.000 2.745 125 S HA 0.784 5.254 4.470 -0.000 0.000 0.306 125 S C -0.598 173.962 174.600 -0.068 0.000 1.137 125 S CA -1.193 56.958 58.200 -0.082 0.000 0.900 125 S CB 0.968 64.123 63.200 -0.075 0.000 1.176 125 S HN 0.814 nan 8.310 nan 0.000 0.520 126 L N 1.505 122.698 121.223 -0.049 0.000 2.290 126 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 126 L C -0.404 176.466 176.870 -0.001 0.000 1.078 126 L CA -0.252 54.577 54.840 -0.018 0.000 0.815 126 L CB 0.000 42.051 42.059 -0.013 0.000 1.162 126 L HN 0.771 nan 8.230 nan 0.000 0.435 127 N N 2.154 120.870 118.700 0.028 0.000 2.636 127 N HA 0.427 5.167 4.740 -0.000 0.000 0.261 127 N C -1.186 174.371 175.510 0.078 0.000 1.195 127 N CA -0.796 52.274 53.050 0.032 0.000 0.902 127 N CB 2.120 40.613 38.487 0.009 0.000 1.627 127 N HN 0.387 nan 8.380 nan 0.000 0.491 128 L N 1.589 122.853 121.223 0.068 0.000 2.461 128 L HA 0.290 4.630 4.340 -0.000 0.000 0.272 128 L C -0.094 176.864 176.870 0.146 0.000 1.197 128 L CA -0.050 54.853 54.840 0.104 0.000 0.836 128 L CB 0.189 42.285 42.059 0.062 0.000 1.105 128 L HN 0.494 nan 8.230 nan 0.000 0.477 129 F N 1.696 121.694 119.950 0.080 0.000 2.456 129 F HA 0.140 4.667 4.527 -0.000 0.000 0.358 129 F C 0.642 176.530 175.800 0.146 0.000 1.095 129 F CA 0.248 58.307 58.000 0.098 0.000 1.216 129 F CB 0.559 39.603 39.000 0.074 0.000 1.125 129 F HN 0.489 nan 8.300 nan 0.000 0.549 130 H N 2.845 121.355 119.070 -0.933 0.000 2.258 130 H HA 0.211 4.767 4.556 -0.000 0.000 0.185 130 H C 0.047 174.836 175.328 -0.899 0.000 0.986 130 H CA 0.952 56.602 56.048 -0.664 0.000 1.166 130 H CB 0.389 29.965 29.762 -0.311 0.000 1.161 130 H HN 0.558 nan 8.280 nan 0.000 0.420 131 D N -0.979 118.848 120.400 -0.956 0.000 2.783 131 D HA 0.068 4.708 4.640 -0.000 0.000 0.306 131 D C -0.668 175.433 176.300 -0.333 0.000 1.633 131 D CA -0.256 53.335 54.000 -0.682 0.000 0.796 131 D CB -0.689 39.715 40.800 -0.659 0.000 1.230 131 D HN 0.173 nan 8.370 nan 0.000 0.441 132 D N 1.096 121.324 120.400 -0.287 0.000 2.619 132 D HA 0.091 4.731 4.640 -0.000 0.000 0.224 132 D C 1.110 177.506 176.300 0.160 0.000 1.133 132 D CA -0.427 53.587 54.000 0.023 0.000 1.017 132 D CB 0.049 40.908 40.800 0.097 0.000 1.077 132 D HN 0.129 nan 8.370 nan 0.000 0.503 133 I N 2.620 123.193 120.570 0.004 0.000 2.361 133 I HA -0.248 3.921 4.170 -0.000 0.000 0.251 133 I C 1.881 177.933 176.117 -0.107 0.000 1.133 133 I CA 1.436 62.703 61.300 -0.055 0.000 1.413 133 I CB -0.122 37.775 38.000 -0.171 0.000 1.073 133 I HN 0.415 nan 8.210 nan 0.000 0.424 134 H N -1.433 117.699 119.070 0.104 0.000 2.353 134 H HA -0.213 4.343 4.556 -0.000 0.000 0.300 134 H C 2.083 177.486 175.328 0.125 0.000 1.090 134 H CA 1.977 58.081 56.048 0.094 0.000 1.327 134 H CB -0.709 29.102 29.762 0.083 0.000 1.383 134 H HN 0.517 nan 8.280 nan 0.000 0.508 135 H N 0.959 120.137 119.070 0.180 0.000 2.428 135 H HA -0.026 4.530 4.556 -0.000 0.000 0.296 135 H C 2.167 177.569 175.328 0.123 0.000 1.062 135 H CA 1.113 57.248 56.048 0.146 0.000 1.350 135 H CB -0.120 29.729 29.762 0.144 0.000 1.403 135 H HN -0.010 nan 8.280 nan 0.000 0.533 136 V N 0.753 120.674 119.914 0.012 0.000 2.295 136 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 136 V C 2.672 178.713 176.094 -0.088 0.000 1.049 136 V CA 2.196 64.447 62.300 -0.081 0.000 1.024 136 V CB -0.601 31.213 31.823 -0.015 0.000 0.648 136 V HN 0.384 nan 8.190 nan 0.000 0.447 137 R N 0.263 120.747 120.500 -0.027 0.000 2.073 137 R HA -0.204 4.136 4.340 -0.000 0.000 0.234 137 R C 2.470 178.775 176.300 0.008 0.000 1.134 137 R CA 2.013 58.112 56.100 -0.002 0.000 0.952 137 R CB -0.292 30.025 30.300 0.028 0.000 0.850 137 R HN 0.426 nan 8.270 nan 0.000 0.433 138 K N -0.145 120.268 120.400 0.022 0.000 2.032 138 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 138 K C 2.099 178.697 176.600 -0.003 0.000 1.048 138 K CA 1.962 58.271 56.287 0.037 0.000 0.927 138 K CB -0.070 32.483 32.500 0.089 0.000 0.712 138 K HN 0.135 nan 8.250 nan 0.000 0.441 139 S N 0.606 116.242 115.700 -0.107 0.000 2.365 139 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 139 S C 1.854 176.424 174.600 -0.050 0.000 1.039 139 S CA 1.452 59.582 58.200 -0.116 0.000 1.033 139 S CB -0.136 62.911 63.200 -0.255 0.000 0.887 139 S HN 0.285 nan 8.310 nan 0.000 0.447 140 M N 1.048 120.628 119.600 -0.033 0.000 2.175 140 M HA -0.003 4.477 4.480 -0.000 0.000 0.264 140 M C 2.032 178.393 176.300 0.102 0.000 1.063 140 M CA 1.218 56.547 55.300 0.047 0.000 1.119 140 M CB -1.192 31.430 32.600 0.036 0.000 1.377 140 M HN 0.259 nan 8.290 nan 0.000 0.415 141 E N -0.093 120.142 120.200 0.058 0.000 2.046 141 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 141 E C 2.303 178.939 176.600 0.061 0.000 0.982 141 E CA 1.111 57.544 56.400 0.054 0.000 0.800 141 E CB -0.193 29.540 29.700 0.055 0.000 0.756 141 E HN 0.311 nan 8.360 nan 0.000 0.449 142 V N 2.331 122.291 119.914 0.077 0.000 2.273 142 V HA -0.179 3.941 4.120 -0.000 0.000 0.242 142 V C 1.736 177.875 176.094 0.075 0.000 1.035 142 V CA 1.638 64.024 62.300 0.143 0.000 1.013 142 V CB -0.565 31.355 31.823 0.160 0.000 0.652 142 V HN 0.140 nan 8.190 nan 0.000 0.452 143 N N -0.697 117.963 118.700 -0.066 0.000 2.396 143 N HA -0.056 4.684 4.740 -0.000 0.000 0.180 143 N C 1.246 176.421 175.510 -0.557 0.000 1.028 143 N CA 1.222 54.074 53.050 -0.331 0.000 0.893 143 N CB -0.077 38.273 38.487 -0.229 0.000 0.967 143 N HN 0.612 nan 8.380 nan 0.000 0.440 144 F N -0.346 119.393 119.950 -0.353 0.000 2.423 144 F HA 0.333 4.860 4.527 -0.000 0.000 0.269 144 F C 1.736 177.467 175.800 -0.116 0.000 0.880 144 F CA -0.248 57.579 58.000 -0.288 0.000 1.134 144 F CB -0.613 38.268 39.000 -0.199 0.000 1.143 144 F HN -0.200 nan 8.300 nan 0.000 0.802 145 L N 1.094 121.998 121.223 -0.531 0.000 2.013 145 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 145 L C 2.816 179.520 176.870 -0.277 0.000 1.073 145 L CA 2.300 56.820 54.840 -0.533 0.000 0.753 145 L CB -0.651 41.303 42.059 -0.176 0.000 0.890 145 L HN 0.519 nan 8.230 nan 0.000 0.432 146 S N -1.779 113.902 115.700 -0.031 0.000 2.419 146 S HA -0.231 4.239 4.470 -0.000 0.000 0.233 146 S C 1.995 176.736 174.600 0.235 0.000 1.016 146 S CA 0.915 59.197 58.200 0.138 0.000 0.974 146 S CB -0.651 62.722 63.200 0.289 0.000 0.786 146 S HN 0.392 nan 8.310 nan 0.000 0.492 147 Y N 1.819 122.099 120.300 -0.033 0.000 2.200 147 Y HA 0.068 4.618 4.550 -0.000 0.000 0.290 147 Y C 2.757 178.698 175.900 0.069 0.000 1.137 147 Y CA 0.250 58.385 58.100 0.058 0.000 1.163 147 Y CB -0.860 37.647 38.460 0.079 0.000 0.988 147 Y HN 0.157 nan 8.280 nan 0.000 0.518 148 V N -1.411 118.457 119.914 -0.078 0.000 2.307 148 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 148 V C 2.336 178.372 176.094 -0.097 0.000 1.045 148 V CA 1.433 63.556 62.300 -0.295 0.000 1.024 148 V CB -1.055 30.255 31.823 -0.854 0.000 0.651 148 V HN 0.167 nan 8.190 nan 0.000 0.449 149 V N -0.004 119.860 119.914 -0.084 0.000 2.332 149 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 149 V C 2.331 178.444 176.094 0.031 0.000 1.055 149 V CA 2.107 64.395 62.300 -0.020 0.000 1.038 149 V CB -0.551 31.267 31.823 -0.009 0.000 0.651 149 V HN 0.452 nan 8.190 nan 0.000 0.450 150 L N -0.687 120.576 121.223 0.067 0.000 2.141 150 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 150 L C 2.570 179.497 176.870 0.096 0.000 1.094 150 L CA 1.745 56.635 54.840 0.083 0.000 0.763 150 L CB -0.819 41.298 42.059 0.096 0.000 0.908 150 L HN 0.340 nan 8.230 nan 0.000 0.437 151 T N -0.750 113.891 114.554 0.145 0.000 2.812 151 T HA -0.124 4.226 4.350 -0.000 0.000 0.264 151 T C 2.018 176.806 174.700 0.146 0.000 1.042 151 T CA 1.171 63.391 62.100 0.200 0.000 1.140 151 T CB -0.109 68.972 68.868 0.353 0.000 0.870 151 T HN 0.036 nan 8.240 nan 0.000 0.445 152 V N 1.853 121.832 119.914 0.109 0.000 2.332 152 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 152 V C 2.870 178.992 176.094 0.047 0.000 1.055 152 V CA 1.765 64.113 62.300 0.080 0.000 1.038 152 V CB -1.152 30.703 31.823 0.053 0.000 0.651 152 V HN 0.526 nan 8.190 nan 0.000 0.450 153 A N -0.351 122.488 122.820 0.032 0.000 1.969 153 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 153 A C 2.297 179.877 177.584 -0.007 0.000 1.169 153 A CA 1.868 53.906 52.037 0.002 0.000 0.635 153 A CB -0.495 18.497 19.000 -0.013 0.000 0.810 153 A HN 0.574 nan 8.150 nan 0.000 0.445 154 A N -1.121 121.708 122.820 0.015 0.000 2.030 154 A HA 0.248 4.568 4.320 -0.000 0.000 0.215 154 A C 1.913 179.501 177.584 0.008 0.000 1.164 154 A CA 0.978 53.018 52.037 0.005 0.000 0.697 154 A CB -0.412 18.605 19.000 0.028 0.000 0.827 154 A HN 0.433 nan 8.150 nan 0.000 0.457 155 L N 0.527 121.766 121.223 0.026 0.000 2.043 155 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 155 L C -0.770 176.079 176.870 -0.034 0.000 1.075 155 L CA 2.391 57.233 54.840 0.004 0.000 0.752 155 L CB -0.992 41.078 42.059 0.018 0.000 0.891 155 L HN 0.162 nan 8.230 nan 0.000 0.432 156 P HA -0.172 nan 4.420 nan 0.000 0.215 156 P C 2.075 179.350 177.300 -0.041 0.000 1.157 156 P CA 1.737 64.814 63.100 -0.040 0.000 0.868 156 P CB -0.072 31.608 31.700 -0.034 0.000 0.788 157 M N -1.559 118.018 119.600 -0.039 0.000 2.086 157 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 157 M C 2.161 178.442 176.300 -0.032 0.000 1.067 157 M CA 1.842 57.118 55.300 -0.040 0.000 1.116 157 M CB -1.040 31.531 32.600 -0.048 0.000 1.348 157 M HN -0.106 nan 8.290 nan 0.000 0.407 158 L N -0.279 120.930 121.223 -0.024 0.000 2.083 158 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 158 L C 2.396 179.247 176.870 -0.033 0.000 1.083 158 L CA 1.291 56.121 54.840 -0.016 0.000 0.752 158 L CB -0.670 41.392 42.059 0.006 0.000 0.899 158 L HN 0.236 nan 8.230 nan 0.000 0.433 159 K N -0.055 120.312 120.400 -0.056 0.000 2.063 159 K HA -0.284 4.036 4.320 -0.000 0.000 0.208 159 K C 2.212 178.784 176.600 -0.047 0.000 1.048 159 K CA 1.774 58.018 56.287 -0.071 0.000 0.928 159 K CB -0.128 32.319 32.500 -0.087 0.000 0.713 159 K HN 0.189 nan 8.250 nan 0.000 0.442 160 Q N 0.263 120.040 119.800 -0.039 0.000 2.167 160 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 160 Q C 1.446 177.432 176.000 -0.024 0.000 0.970 160 Q CA 1.880 57.664 55.803 -0.032 0.000 0.855 160 Q CB 0.153 28.871 28.738 -0.033 0.000 0.911 160 Q HN 0.307 nan 8.270 nan 0.000 0.438 161 S N -1.097 114.590 115.700 -0.021 0.000 2.540 161 S HA 0.150 4.620 4.470 -0.000 0.000 0.218 161 S C 0.117 174.714 174.600 -0.006 0.000 0.977 161 S CA -0.021 58.172 58.200 -0.011 0.000 0.918 161 S CB 0.109 63.304 63.200 -0.008 0.000 0.806 161 S HN 0.438 nan 8.310 nan 0.000 0.496 162 N N 2.081 120.774 118.700 -0.011 0.000 2.696 162 N HA -0.102 4.638 4.740 -0.000 0.000 0.256 162 N C 0.324 175.840 175.510 0.009 0.000 1.031 162 N CA 0.928 53.975 53.050 -0.004 0.000 0.730 162 N CB -1.495 36.992 38.487 0.000 0.000 0.894 162 N HN 0.709 nan 8.380 nan 0.000 0.544 163 G N -1.023 107.784 108.800 0.010 0.000 2.509 163 G HA2 0.656 4.616 3.960 -0.000 0.000 0.269 163 G HA3 0.656 4.616 3.960 -0.000 0.000 0.269 163 G C -0.306 174.618 174.900 0.040 0.000 1.416 163 G CA -0.120 44.995 45.100 0.024 0.000 1.052 163 G HN 0.238 nan 8.290 nan 0.000 0.542 164 S N -1.303 114.424 115.700 0.045 0.000 2.549 164 S HA 0.549 5.019 4.470 -0.000 0.000 0.280 164 S C -0.882 173.750 174.600 0.054 0.000 1.109 164 S CA -0.322 57.910 58.200 0.054 0.000 0.905 164 S CB 1.785 65.011 63.200 0.042 0.000 1.081 164 S HN 0.442 nan 8.310 nan 0.000 0.477 165 I N 2.043 122.653 120.570 0.067 0.000 2.362 165 I HA 0.426 4.596 4.170 -0.000 0.000 0.289 165 I C -0.967 175.133 176.117 -0.029 0.000 0.994 165 I CA -0.738 60.586 61.300 0.040 0.000 1.158 165 I CB 1.574 39.647 38.000 0.121 0.000 1.315 165 I HN 0.247 nan 8.210 nan 0.000 0.451 166 V N 7.435 127.305 119.914 -0.074 0.000 2.357 166 V HA 0.343 4.463 4.120 -0.000 0.000 0.284 166 V C -0.077 175.912 176.094 -0.174 0.000 1.018 166 V CA -0.666 61.572 62.300 -0.102 0.000 0.841 166 V CB 1.700 33.481 31.823 -0.070 0.000 0.991 166 V HN 0.382 nan 8.190 nan 0.000 0.437 167 V N 5.990 125.782 119.914 -0.204 0.000 2.347 167 V HA 0.368 4.488 4.120 -0.000 0.000 0.280 167 V C 0.015 176.054 176.094 -0.092 0.000 1.021 167 V CA -0.625 61.542 62.300 -0.222 0.000 0.847 167 V CB 1.818 33.402 31.823 -0.398 0.000 0.990 167 V HN 0.608 nan 8.190 nan 0.000 0.444 168 V N 4.660 124.569 119.914 -0.009 0.000 2.385 168 V HA 0.468 4.588 4.120 -0.000 0.000 0.269 168 V C 0.493 176.606 176.094 0.031 0.000 1.043 168 V CA 0.442 62.748 62.300 0.011 0.000 0.906 168 V CB 1.119 32.956 31.823 0.024 0.000 0.995 168 V HN 0.955 nan 8.190 nan 0.000 0.467 169 S N 3.507 119.203 115.700 -0.007 0.000 2.894 169 S HA 0.862 5.332 4.470 -0.000 0.000 0.298 169 S C -0.230 174.381 174.600 0.017 0.000 1.054 169 S CA 0.125 58.309 58.200 -0.026 0.000 0.903 169 S CB 2.008 65.173 63.200 -0.057 0.000 1.356 169 S HN 0.898 nan 8.310 nan 0.000 0.626 170 S N -0.980 114.730 115.700 0.017 0.000 2.615 170 S HA 0.457 4.927 4.470 -0.000 0.000 0.269 170 S C 0.418 175.071 174.600 0.088 0.000 1.161 170 S CA -0.624 57.627 58.200 0.085 0.000 0.817 170 S CB 0.398 63.706 63.200 0.179 0.000 1.131 170 S HN 0.609 nan 8.310 nan 0.000 0.467 171 L N 1.680 122.985 121.223 0.136 0.000 2.131 171 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 171 L C 2.606 179.661 176.870 0.309 0.000 1.092 171 L CA 1.617 56.587 54.840 0.218 0.000 0.759 171 L CB -0.610 41.623 42.059 0.290 0.000 0.903 171 L HN 0.848 nan 8.230 nan 0.000 0.435 172 A N -0.308 122.664 122.820 0.253 0.000 2.239 172 A HA 0.058 4.378 4.320 -0.000 0.000 0.209 172 A C 1.909 179.680 177.584 0.313 0.000 1.171 172 A CA 1.052 53.308 52.037 0.364 0.000 0.768 172 A CB -0.621 18.511 19.000 0.221 0.000 0.790 172 A HN 0.425 nan 8.150 nan 0.000 0.478 173 G N -1.727 107.121 108.800 0.080 0.000 3.233 173 G HA2 0.270 4.230 3.960 -0.000 0.000 0.234 173 G HA3 0.270 4.230 3.960 -0.000 0.000 0.234 173 G C 1.097 175.605 174.900 -0.653 0.000 1.137 173 G CA 0.024 45.023 45.100 -0.169 0.000 0.763 173 G HN 0.251 nan 8.290 nan 0.000 0.549 174 K N -0.546 119.595 120.400 -0.432 0.000 2.631 174 K HA 0.219 4.539 4.320 -0.000 0.000 0.200 174 K C 0.543 177.070 176.600 -0.121 0.000 1.481 174 K CA 0.493 56.553 56.287 -0.378 0.000 1.087 174 K CB 0.986 33.450 32.500 -0.059 0.000 1.502 174 K HN 0.301 nan 8.250 nan 0.000 0.560 175 V N -1.622 118.383 119.914 0.152 0.000 3.126 175 V HA 0.870 4.990 4.120 -0.000 0.000 0.314 175 V C -0.745 175.582 176.094 0.388 0.000 1.138 175 V CA -1.362 61.084 62.300 0.244 0.000 1.034 175 V CB 1.673 33.540 31.823 0.074 0.000 1.075 175 V HN 0.062 nan 8.190 nan 0.000 0.442 176 A N 1.297 124.247 122.820 0.218 0.000 2.328 176 A HA 0.797 5.116 4.320 -0.000 0.000 0.284 176 A C -1.045 176.554 177.584 0.025 0.000 1.160 176 A CA -0.266 51.870 52.037 0.166 0.000 0.818 176 A CB -0.119 18.920 19.000 0.065 0.000 1.087 176 A HN 0.927 nan 8.150 nan 0.000 0.504 177 Y N 2.156 122.525 120.300 0.115 0.000 2.462 177 Y HA 0.526 5.076 4.550 -0.000 0.000 0.346 177 Y C -1.859 174.088 175.900 0.079 0.000 0.976 177 Y CA -1.865 56.292 58.100 0.095 0.000 1.044 177 Y CB 2.014 40.540 38.460 0.109 0.000 1.230 177 Y HN 0.588 nan 8.280 nan 0.000 0.455 178 P HA 0.295 nan 4.420 nan 0.000 0.276 178 P C -0.156 177.236 177.300 0.154 0.000 1.244 178 P CA -0.259 62.929 63.100 0.147 0.000 0.801 178 P CB 1.315 33.078 31.700 0.105 0.000 1.006 179 M N -1.386 118.294 119.600 0.134 0.000 2.990 179 M HA -0.170 4.310 4.480 -0.000 0.000 0.206 179 M C 0.163 176.533 176.300 0.117 0.000 0.594 179 M CA 1.036 56.406 55.300 0.117 0.000 0.787 179 M CB -2.159 30.491 32.600 0.083 0.000 2.812 179 M HN 0.290 nan 8.290 nan 0.000 0.300 180 V N -3.794 116.209 119.914 0.149 0.000 2.864 180 V HA 0.732 4.852 4.120 -0.000 0.000 0.378 180 V C 1.233 177.457 176.094 0.216 0.000 1.346 180 V CA 0.217 62.626 62.300 0.181 0.000 1.328 180 V CB 0.126 32.031 31.823 0.137 0.000 1.361 180 V HN 0.327 nan 8.190 nan 0.000 0.641 181 A N 1.534 124.448 122.820 0.158 0.000 1.883 181 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 181 A C 2.403 179.994 177.584 0.011 0.000 1.186 181 A CA 2.714 54.782 52.037 0.051 0.000 0.624 181 A CB -0.645 18.335 19.000 -0.033 0.000 0.822 181 A HN 1.326 nan 8.150 nan 0.000 0.444 182 A N -1.653 121.205 122.820 0.063 0.000 1.898 182 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 182 A C 2.173 179.770 177.584 0.020 0.000 1.181 182 A CA 1.657 53.687 52.037 -0.011 0.000 0.620 182 A CB -0.850 18.123 19.000 -0.046 0.000 0.819 182 A HN 0.813 nan 8.150 nan 0.000 0.442 183 Y N 0.593 120.899 120.300 0.010 0.000 2.145 183 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 183 Y C 2.843 178.759 175.900 0.027 0.000 1.145 183 Y CA 1.961 60.073 58.100 0.020 0.000 1.148 183 Y CB -0.443 38.060 38.460 0.071 0.000 0.981 183 Y HN 0.306 nan 8.280 nan 0.000 0.507 184 S N 0.127 115.891 115.700 0.106 0.000 2.356 184 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 184 S C 2.286 176.906 174.600 0.034 0.000 1.032 184 S CA 1.312 59.568 58.200 0.092 0.000 1.005 184 S CB -0.933 62.399 63.200 0.220 0.000 0.867 184 S HN 0.669 nan 8.310 nan 0.000 0.449 185 A N 1.344 124.113 122.820 -0.085 0.000 1.908 185 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 185 A C 2.501 180.008 177.584 -0.128 0.000 1.181 185 A CA 2.527 54.473 52.037 -0.152 0.000 0.627 185 A CB -1.422 17.468 19.000 -0.183 0.000 0.818 185 A HN 0.848 nan 8.150 nan 0.000 0.445 186 S N -0.569 115.040 115.700 -0.153 0.000 2.368 186 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 186 S C 1.905 176.396 174.600 -0.181 0.000 1.030 186 S CA 1.456 59.550 58.200 -0.177 0.000 0.999 186 S CB -0.242 62.858 63.200 -0.167 0.000 0.844 186 S HN 0.447 nan 8.310 nan 0.000 0.459 187 K N 0.589 120.855 120.400 -0.223 0.000 2.062 187 K HA 0.156 4.476 4.320 -0.000 0.000 0.205 187 K C 1.765 178.351 176.600 -0.023 0.000 1.051 187 K CA 0.895 57.074 56.287 -0.181 0.000 0.941 187 K CB -0.904 31.422 32.500 -0.291 0.000 0.719 187 K HN 0.505 nan 8.250 nan 0.000 0.440 188 F N 1.693 121.558 119.950 -0.142 0.000 2.095 188 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 188 F C 2.486 178.218 175.800 -0.113 0.000 1.104 188 F CA 1.386 59.332 58.000 -0.090 0.000 1.232 188 F CB -0.419 38.531 39.000 -0.084 0.000 0.987 188 F HN 0.037 nan 8.300 nan 0.000 0.475 189 A N 0.303 123.105 122.820 -0.030 0.000 1.927 189 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 189 A C 2.197 179.708 177.584 -0.122 0.000 1.185 189 A CA 1.883 53.729 52.037 -0.318 0.000 0.639 189 A CB -1.223 17.255 19.000 -0.871 0.000 0.820 189 A HN 0.437 nan 8.150 nan 0.000 0.451 190 L N -0.797 120.485 121.223 0.099 0.000 2.012 190 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 190 L C 2.520 179.642 176.870 0.420 0.000 1.073 190 L CA 1.697 56.809 54.840 0.454 0.000 0.748 190 L CB -0.655 41.568 42.059 0.273 0.000 0.891 190 L HN 0.415 nan 8.230 nan 0.000 0.431 191 D N 0.177 120.684 120.400 0.178 0.000 2.087 191 D HA -0.170 4.470 4.640 -0.000 0.000 0.192 191 D C 2.073 178.458 176.300 0.141 0.000 0.993 191 D CA 1.704 55.774 54.000 0.116 0.000 0.828 191 D CB -0.281 40.504 40.800 -0.025 0.000 0.968 191 D HN 0.240 nan 8.370 nan 0.000 0.448 192 G N -0.481 108.387 108.800 0.113 0.000 2.491 192 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 192 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 192 G C 1.719 176.674 174.900 0.092 0.000 1.180 192 G CA 0.862 46.012 45.100 0.083 0.000 0.774 192 G HN 0.371 nan 8.290 nan 0.000 0.562 193 F N 0.527 120.507 119.950 0.049 0.000 2.051 193 F HA 0.069 4.596 4.527 -0.000 0.000 0.296 193 F C 2.380 178.102 175.800 -0.131 0.000 1.122 193 F CA 1.481 59.471 58.000 -0.017 0.000 1.201 193 F CB -0.201 38.862 39.000 0.106 0.000 0.978 193 F HN 0.115 nan 8.300 nan 0.000 0.472 194 F N -0.169 119.922 119.950 0.235 0.000 2.293 194 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 194 F C 2.540 178.303 175.800 -0.062 0.000 1.086 194 F CA 1.281 59.334 58.000 0.088 0.000 1.375 194 F CB -0.778 38.333 39.000 0.186 0.000 1.045 194 F HN -0.109 nan 8.300 nan 0.000 0.516 195 S N -1.124 114.632 115.700 0.093 0.000 2.414 195 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 195 S C 2.234 176.789 174.600 -0.076 0.000 1.022 195 S CA 1.093 59.305 58.200 0.020 0.000 0.958 195 S CB -0.310 62.912 63.200 0.036 0.000 0.797 195 S HN 0.380 nan 8.310 nan 0.000 0.493 196 S N 2.319 117.922 115.700 -0.162 0.000 2.357 196 S HA -0.036 4.434 4.470 -0.000 0.000 0.221 196 S C 1.986 176.385 174.600 -0.334 0.000 1.031 196 S CA 1.144 59.205 58.200 -0.231 0.000 0.982 196 S CB -0.529 62.504 63.200 -0.279 0.000 0.853 196 S HN 0.631 nan 8.310 nan 0.000 0.458 197 I N -0.410 119.848 120.570 -0.520 0.000 2.493 197 I HA -0.027 4.143 4.170 -0.000 0.000 0.254 197 I C 2.505 178.208 176.117 -0.691 0.000 1.160 197 I CA 1.298 62.187 61.300 -0.686 0.000 1.445 197 I CB -0.462 37.006 38.000 -0.887 0.000 1.086 197 I HN 0.219 nan 8.210 nan 0.000 0.433 198 R N 1.951 122.230 120.500 -0.368 0.000 2.081 198 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 198 R C 2.200 178.450 176.300 -0.084 0.000 1.131 198 R CA 1.461 57.455 56.100 -0.178 0.000 0.960 198 R CB -0.054 30.224 30.300 -0.037 0.000 0.856 198 R HN 0.431 nan 8.270 nan 0.000 0.436 199 K N 0.163 120.514 120.400 -0.082 0.000 2.148 199 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 199 K C 1.895 178.495 176.600 -0.000 0.000 1.050 199 K CA 1.310 57.593 56.287 -0.007 0.000 0.942 199 K CB 0.026 32.533 32.500 0.012 0.000 0.724 199 K HN 0.395 nan 8.250 nan 0.000 0.446 200 E N 0.114 120.264 120.200 -0.083 0.000 2.072 200 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 200 E C 1.867 178.571 176.600 0.174 0.000 0.985 200 E CA 0.954 57.347 56.400 -0.010 0.000 0.801 200 E CB -0.085 29.558 29.700 -0.095 0.000 0.750 200 E HN 0.274 nan 8.360 nan 0.000 0.452 201 Y N 0.869 121.168 120.300 -0.002 0.000 2.274 201 Y HA -0.162 4.388 4.550 -0.000 0.000 0.290 201 Y C 2.732 178.643 175.900 0.019 0.000 1.145 201 Y CA 0.807 58.914 58.100 0.012 0.000 1.203 201 Y CB -1.088 37.386 38.460 0.023 0.000 0.984 201 Y HN 0.023 nan 8.280 nan 0.000 0.533 202 S N 0.077 115.886 115.700 0.182 0.000 2.348 202 S HA -0.139 4.331 4.470 -0.000 0.000 0.221 202 S C 2.293 176.949 174.600 0.093 0.000 1.033 202 S CA 1.731 60.000 58.200 0.115 0.000 1.010 202 S CB -0.864 62.388 63.200 0.086 0.000 0.891 202 S HN 0.305 nan 8.310 nan 0.000 0.442 203 V N 0.636 120.606 119.914 0.094 0.000 2.626 203 V HA 0.062 4.182 4.120 -0.000 0.000 0.252 203 V C 1.714 177.850 176.094 0.070 0.000 1.067 203 V CA 2.107 64.454 62.300 0.079 0.000 1.081 203 V CB -0.795 31.081 31.823 0.088 0.000 0.686 203 V HN 0.534 nan 8.190 nan 0.000 0.468 204 S N 0.516 116.266 115.700 0.084 0.000 2.575 204 S HA 0.284 4.754 4.470 -0.000 0.000 0.215 204 S C 0.648 175.269 174.600 0.036 0.000 0.966 204 S CA 0.012 58.248 58.200 0.061 0.000 0.911 204 S CB -0.107 63.137 63.200 0.073 0.000 0.780 204 S HN 0.733 nan 8.310 nan 0.000 0.514 205 R N -0.073 120.454 120.500 0.044 0.000 3.423 205 R HA -0.111 4.229 4.340 -0.000 0.000 0.271 205 R C -1.098 175.197 176.300 -0.008 0.000 1.093 205 R CA 0.182 56.295 56.100 0.022 0.000 0.730 205 R CB -2.967 27.340 30.300 0.012 0.000 1.190 205 R HN 0.324 nan 8.270 nan 0.000 0.437 206 V N 2.567 122.469 119.914 -0.020 0.000 2.334 206 V HA 0.112 4.232 4.120 -0.000 0.000 0.267 206 V C 0.848 176.904 176.094 -0.063 0.000 1.040 206 V CA -0.544 61.677 62.300 -0.131 0.000 0.866 206 V CB 1.339 32.923 31.823 -0.399 0.000 1.019 206 V HN 0.220 nan 8.190 nan 0.000 0.468 207 N N 4.579 123.252 118.700 -0.045 0.000 3.254 207 N HA 0.112 4.852 4.740 -0.000 0.000 0.308 207 N C -0.537 174.976 175.510 0.004 0.000 1.281 207 N CA 0.135 53.184 53.050 -0.001 0.000 1.212 207 N CB 0.860 39.348 38.487 0.001 0.000 1.478 207 N HN 0.402 nan 8.380 nan 0.000 0.548 208 V N 0.749 120.677 119.914 0.024 0.000 2.376 208 V HA 0.226 4.346 4.120 -0.000 0.000 0.287 208 V C 0.420 176.608 176.094 0.156 0.000 1.015 208 V CA -0.980 61.359 62.300 0.065 0.000 0.834 208 V CB 1.471 33.310 31.823 0.027 0.000 1.001 208 V HN 0.382 nan 8.190 nan 0.000 0.428 209 S N 5.812 121.581 115.700 0.115 0.000 2.592 209 S HA 0.734 5.204 4.470 -0.000 0.000 0.271 209 S C -0.503 174.172 174.600 0.124 0.000 1.326 209 S CA -0.473 57.795 58.200 0.112 0.000 1.024 209 S CB 1.075 64.319 63.200 0.072 0.000 0.921 209 S HN 0.521 nan 8.310 nan 0.000 0.527 210 I N 1.699 122.334 120.570 0.108 0.000 2.468 210 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 210 I C -0.649 175.488 176.117 0.033 0.000 1.039 210 I CA -0.390 60.966 61.300 0.094 0.000 1.074 210 I CB 2.219 40.312 38.000 0.154 0.000 1.228 210 I HN 0.631 nan 8.210 nan 0.000 0.436 211 T N 6.958 121.505 114.554 -0.013 0.000 2.788 211 T HA 0.413 4.763 4.350 -0.000 0.000 0.296 211 T C -0.506 174.138 174.700 -0.092 0.000 1.009 211 T CA -0.349 61.721 62.100 -0.050 0.000 0.949 211 T CB 1.183 70.020 68.868 -0.052 0.000 0.946 211 T HN 0.207 nan 8.240 nan 0.000 0.453 212 L N 4.617 125.780 121.223 -0.100 0.000 2.257 212 L HA 0.480 4.820 4.340 -0.000 0.000 0.290 212 L C -0.607 176.159 176.870 -0.173 0.000 1.044 212 L CA -0.458 54.309 54.840 -0.121 0.000 0.810 212 L CB -0.032 41.974 42.059 -0.088 0.000 1.193 212 L HN 0.730 nan 8.230 nan 0.000 0.425 213 C N 5.070 124.287 119.300 -0.139 0.000 2.246 213 C HA 0.459 4.919 4.460 -0.000 0.000 0.329 213 C C 0.327 175.259 174.990 -0.097 0.000 1.221 213 C CA -1.129 57.807 59.018 -0.135 0.000 1.697 213 C CB 0.071 27.757 27.740 -0.091 0.000 2.312 213 C HN 0.534 nan 8.230 nan 0.000 0.509 214 V N 6.137 125.974 119.914 -0.128 0.000 2.270 214 V HA 0.254 4.374 4.120 -0.000 0.000 0.263 214 V C 0.137 176.288 176.094 0.096 0.000 1.066 214 V CA 0.101 62.391 62.300 -0.016 0.000 0.857 214 V CB -0.146 31.671 31.823 -0.011 0.000 1.099 214 V HN 0.707 nan 8.190 nan 0.000 0.476 215 L N 3.627 124.914 121.223 0.106 0.000 2.325 215 L HA 0.734 5.074 4.340 -0.000 0.000 0.279 215 L C 1.140 178.087 176.870 0.129 0.000 1.054 215 L CA -0.253 54.682 54.840 0.157 0.000 0.804 215 L CB 1.131 43.280 42.059 0.149 0.000 1.200 215 L HN 0.602 nan 8.230 nan 0.000 0.436 216 G N 1.450 110.317 108.800 0.112 0.000 2.509 216 G HA2 0.359 4.319 3.960 -0.000 0.000 0.269 216 G HA3 0.359 4.319 3.960 -0.000 0.000 0.269 216 G C -0.597 174.329 174.900 0.043 0.000 1.416 216 G CA -0.737 44.402 45.100 0.065 0.000 1.052 216 G HN 0.391 nan 8.290 nan 0.000 0.542 217 L N 0.400 121.629 121.223 0.010 0.000 2.513 217 L HA 0.255 4.595 4.340 -0.000 0.000 0.272 217 L C -0.334 176.552 176.870 0.027 0.000 1.187 217 L CA -0.057 54.783 54.840 -0.001 0.000 0.895 217 L CB -0.006 42.043 42.059 -0.016 0.000 1.147 217 L HN 0.133 nan 8.230 nan 0.000 0.483 218 I N 4.289 124.884 120.570 0.042 0.000 2.509 218 I HA 0.219 4.389 4.170 -0.000 0.000 0.293 218 I C 0.147 176.289 176.117 0.041 0.000 1.020 218 I CA -0.822 60.522 61.300 0.073 0.000 1.088 218 I CB 1.499 39.561 38.000 0.104 0.000 1.267 218 I HN 0.612 nan 8.210 nan 0.000 0.430 219 D N 2.520 122.947 120.400 0.045 0.000 2.813 219 D HA -0.058 4.582 4.640 -0.000 0.000 0.248 219 D C 0.597 176.909 176.300 0.021 0.000 1.254 219 D CA -0.178 53.838 54.000 0.027 0.000 0.921 219 D CB -0.804 40.013 40.800 0.028 0.000 1.118 219 D HN 0.592 nan 8.370 nan 0.000 0.450 220 T N -3.719 110.845 114.554 0.016 0.000 2.899 220 T HA 0.127 4.477 4.350 -0.000 0.000 0.295 220 T C 1.148 175.848 174.700 0.001 0.000 1.033 220 T CA -0.652 61.453 62.100 0.008 0.000 1.084 220 T CB 1.685 70.557 68.868 0.006 0.000 0.979 220 T HN 0.119 nan 8.240 nan 0.000 0.532 221 E N 0.951 121.150 120.200 -0.002 0.000 2.070 221 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 221 E C 2.206 178.800 176.600 -0.009 0.000 1.004 221 E CA 1.710 58.107 56.400 -0.005 0.000 0.805 221 E CB -0.490 29.207 29.700 -0.006 0.000 0.744 221 E HN 0.767 nan 8.360 nan 0.000 0.451 222 T N 0.509 115.056 114.554 -0.011 0.000 2.635 222 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 222 T C 1.894 176.578 174.700 -0.026 0.000 1.040 222 T CA 1.657 63.747 62.100 -0.016 0.000 1.156 222 T CB -0.233 68.629 68.868 -0.011 0.000 0.863 222 T HN 0.305 nan 8.240 nan 0.000 0.430 223 A N 1.214 124.018 122.820 -0.026 0.000 1.898 223 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 223 A C 2.308 179.874 177.584 -0.030 0.000 1.181 223 A CA 1.343 53.356 52.037 -0.039 0.000 0.620 223 A CB -0.507 18.473 19.000 -0.034 0.000 0.819 223 A HN 0.344 nan 8.150 nan 0.000 0.442 224 M N -0.342 119.248 119.600 -0.017 0.000 2.159 224 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 224 M C 1.971 178.265 176.300 -0.010 0.000 1.063 224 M CA 1.623 56.917 55.300 -0.010 0.000 1.110 224 M CB -1.155 31.443 32.600 -0.003 0.000 1.374 224 M HN 0.410 nan 8.290 nan 0.000 0.411 225 K N -0.171 120.221 120.400 -0.014 0.000 2.025 225 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 225 K C 2.053 178.640 176.600 -0.021 0.000 1.049 225 K CA 1.313 57.591 56.287 -0.015 0.000 0.933 225 K CB -0.128 32.362 32.500 -0.016 0.000 0.714 225 K HN 0.277 nan 8.250 nan 0.000 0.438 226 A N 0.709 123.510 122.820 -0.031 0.000 1.940 226 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 226 A C 2.137 179.701 177.584 -0.033 0.000 1.176 226 A CA 1.972 53.984 52.037 -0.041 0.000 0.631 226 A CB -0.657 18.303 19.000 -0.067 0.000 0.814 226 A HN 0.268 nan 8.150 nan 0.000 0.446 227 V N -2.770 117.128 119.914 -0.027 0.000 3.506 227 V HA 0.171 4.291 4.120 -0.000 0.000 0.263 227 V C 1.097 177.195 176.094 0.007 0.000 1.203 227 V CA 0.620 62.913 62.300 -0.011 0.000 1.133 227 V CB -1.060 30.755 31.823 -0.012 0.000 0.802 227 V HN 0.384 nan 8.190 nan 0.000 0.459 228 S N 1.370 117.072 115.700 0.004 0.000 2.596 228 S HA 0.384 4.854 4.470 -0.000 0.000 0.298 228 S C 1.540 176.147 174.600 0.010 0.000 1.255 228 S CA 1.064 59.271 58.200 0.012 0.000 1.083 228 S CB -0.366 62.836 63.200 0.004 0.000 0.837 228 S HN 2.071 nan 8.310 nan 0.000 0.499 229 G N 4.041 112.851 108.800 0.016 0.000 2.205 229 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.261 229 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.261 229 G C 0.555 175.458 174.900 0.006 0.000 0.980 229 G CA 0.612 45.713 45.100 0.002 0.000 0.632 229 G HN 0.718 nan 8.290 nan 0.000 0.533 230 I N -0.783 119.799 120.570 0.020 0.000 3.673 230 I HA 0.274 4.444 4.170 -0.000 0.000 0.281 230 I C 0.630 176.776 176.117 0.048 0.000 1.182 230 I CA 0.257 61.573 61.300 0.026 0.000 1.391 230 I CB 0.583 38.595 38.000 0.019 0.000 1.383 230 I HN 0.005 nan 8.210 nan 0.000 0.456 231 V N 0.802 120.752 119.914 0.059 0.000 2.459 231 V HA 0.312 4.432 4.120 -0.000 0.000 0.295 231 V C -1.067 175.105 176.094 0.130 0.000 1.029 231 V CA -0.548 61.800 62.300 0.081 0.000 0.874 231 V CB 1.325 33.180 31.823 0.052 0.000 0.985 231 V HN 0.216 nan 8.190 nan 0.000 0.438 232 H N 6.138 125.212 119.070 0.007 0.000 2.645 232 H HA 0.726 5.282 4.556 -0.000 0.000 0.257 232 H C -0.525 174.800 175.328 -0.005 0.000 1.269 232 H CA -0.477 55.570 56.048 -0.002 0.000 1.409 232 H CB 0.568 30.329 29.762 -0.003 0.000 1.434 232 H HN 0.728 nan 8.280 nan 0.000 0.505 233 M N 0.890 120.409 119.600 -0.135 0.000 2.644 233 M HA 0.413 4.893 4.480 -0.000 0.000 0.273 233 M C -1.093 175.123 176.300 -0.140 0.000 1.253 233 M CA -1.443 53.774 55.300 -0.139 0.000 0.852 233 M CB 2.027 34.598 32.600 -0.048 0.000 1.708 233 M HN 0.171 nan 8.290 nan 0.000 0.471 234 Q N 1.579 121.300 119.800 -0.131 0.000 2.332 234 Q HA 0.689 5.029 4.340 -0.000 0.000 0.263 234 Q C -1.219 174.739 176.000 -0.071 0.000 0.979 234 Q CA 0.339 56.079 55.803 -0.106 0.000 0.885 234 Q CB 1.347 30.019 28.738 -0.109 0.000 1.218 234 Q HN 0.797 nan 8.270 nan 0.000 0.405 235 A N 3.145 125.936 122.820 -0.049 0.000 2.305 235 A HA 0.801 5.121 4.320 -0.000 0.000 0.322 235 A C -0.620 176.959 177.584 -0.009 0.000 1.187 235 A CA -0.183 51.840 52.037 -0.023 0.000 0.825 235 A CB 0.957 19.952 19.000 -0.008 0.000 1.164 235 A HN 0.913 nan 8.150 nan 0.000 0.498 236 A N 3.273 126.097 122.820 0.007 0.000 2.304 236 A HA 0.735 5.055 4.320 -0.000 0.000 0.271 236 A C -2.501 175.166 177.584 0.139 0.000 1.091 236 A CA -1.602 50.462 52.037 0.045 0.000 0.812 236 A CB -0.164 18.799 19.000 -0.061 0.000 1.056 236 A HN 0.604 nan 8.150 nan 0.000 0.489 237 P HA 0.160 nan 4.420 nan 0.000 0.281 237 P C 0.037 177.424 177.300 0.146 0.000 1.252 237 P CA -0.330 62.854 63.100 0.140 0.000 0.778 237 P CB 0.931 32.702 31.700 0.118 0.000 0.895 238 K N 2.731 123.187 120.400 0.094 0.000 2.209 238 K HA -0.210 4.110 4.320 -0.000 0.000 0.204 238 K C 1.598 178.229 176.600 0.052 0.000 1.048 238 K CA 1.507 57.830 56.287 0.061 0.000 0.940 238 K CB -0.276 32.249 32.500 0.041 0.000 0.729 238 K HN 0.371 nan 8.250 nan 0.000 0.451 239 E N 1.439 121.686 120.200 0.080 0.000 2.072 239 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 239 E C 2.034 178.762 176.600 0.214 0.000 0.982 239 E CA 0.981 57.466 56.400 0.142 0.000 0.803 239 E CB 0.083 29.848 29.700 0.108 0.000 0.755 239 E HN 0.437 nan 8.360 nan 0.000 0.453 240 E N -0.110 120.133 120.200 0.071 0.000 2.076 240 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 240 E C 2.161 178.545 176.600 -0.361 0.000 0.979 240 E CA 0.831 57.198 56.400 -0.055 0.000 0.807 240 E CB -0.175 29.561 29.700 0.060 0.000 0.761 240 E HN 0.399 nan 8.360 nan 0.000 0.454 241 C N 0.734 119.763 119.300 -0.451 0.000 2.393 241 C HA -0.189 4.271 4.460 -0.000 0.000 0.276 241 C C 2.912 177.668 174.990 -0.390 0.000 1.215 241 C CA 1.578 60.155 59.018 -0.735 0.000 1.743 241 C CB -1.079 26.506 27.740 -0.259 0.000 2.044 241 C HN 0.542 nan 8.230 nan 0.000 0.464 242 A N -0.314 122.410 122.820 -0.159 0.000 1.948 242 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 242 A C 2.074 179.549 177.584 -0.183 0.000 1.177 242 A CA 2.141 54.144 52.037 -0.057 0.000 0.636 242 A CB -0.774 18.315 19.000 0.149 0.000 0.815 242 A HN 0.672 nan 8.150 nan 0.000 0.449 243 L N -0.571 120.432 121.223 -0.368 0.000 2.131 243 L HA -0.034 4.306 4.340 -0.000 0.000 0.206 243 L C 2.146 178.731 176.870 -0.474 0.000 1.087 243 L CA 1.895 56.372 54.840 -0.605 0.000 0.767 243 L CB -0.522 41.124 42.059 -0.689 0.000 0.917 243 L HN 0.322 nan 8.230 nan 0.000 0.441 244 E N -0.088 119.859 120.200 -0.421 0.000 2.110 244 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 244 E C 2.327 178.754 176.600 -0.289 0.000 0.988 244 E CA 1.488 57.676 56.400 -0.354 0.000 0.804 244 E CB -0.258 29.227 29.700 -0.360 0.000 0.745 244 E HN 0.563 nan 8.360 nan 0.000 0.458 245 I N 0.947 121.359 120.570 -0.264 0.000 2.142 245 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 245 I C 2.453 178.462 176.117 -0.181 0.000 1.078 245 I CA 1.003 62.194 61.300 -0.183 0.000 1.343 245 I CB -0.288 37.629 38.000 -0.138 0.000 1.046 245 I HN 0.026 nan 8.210 nan 0.000 0.405 246 I N 0.538 120.982 120.570 -0.211 0.000 2.264 246 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 246 I C 2.532 178.482 176.117 -0.278 0.000 1.111 246 I CA 1.471 62.657 61.300 -0.190 0.000 1.382 246 I CB -0.495 37.399 38.000 -0.175 0.000 1.060 246 I HN 0.214 nan 8.210 nan 0.000 0.418 247 K N 0.806 120.901 120.400 -0.509 0.000 2.026 247 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 247 K C 2.229 178.687 176.600 -0.238 0.000 1.048 247 K CA 1.641 57.526 56.287 -0.671 0.000 0.929 247 K CB -0.594 31.476 32.500 -0.717 0.000 0.713 247 K HN 0.449 nan 8.250 nan 0.000 0.439 248 G N 0.866 109.562 108.800 -0.173 0.000 2.422 248 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 248 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 248 G C 1.580 176.456 174.900 -0.041 0.000 1.146 248 G CA 1.084 46.135 45.100 -0.082 0.000 0.769 248 G HN 0.423 nan 8.290 nan 0.000 0.547 249 G N 1.221 109.991 108.800 -0.050 0.000 2.459 249 G HA2 0.002 3.962 3.960 -0.000 0.000 0.217 249 G HA3 0.002 3.962 3.960 -0.000 0.000 0.217 249 G C 2.097 177.018 174.900 0.036 0.000 1.183 249 G CA 1.667 46.761 45.100 -0.010 0.000 0.776 249 G HN 0.652 nan 8.290 nan 0.000 0.552 250 A N 0.462 123.327 122.820 0.076 0.000 1.908 250 A HA 0.077 4.397 4.320 -0.000 0.000 0.218 250 A C 2.287 179.947 177.584 0.128 0.000 1.181 250 A CA 1.276 53.403 52.037 0.150 0.000 0.627 250 A CB -0.381 18.829 19.000 0.350 0.000 0.818 250 A HN 0.363 nan 8.150 nan 0.000 0.445 251 L N -1.504 119.788 121.223 0.115 0.000 2.599 251 L HA 0.077 4.417 4.340 -0.000 0.000 0.230 251 L C 0.315 177.219 176.870 0.058 0.000 1.141 251 L CA 0.004 54.899 54.840 0.092 0.000 0.877 251 L CB -0.267 41.845 42.059 0.089 0.000 1.009 251 L HN 0.411 nan 8.230 nan 0.000 0.447 252 R N 0.336 120.865 120.500 0.048 0.000 3.333 252 R HA -0.196 4.144 4.340 -0.000 0.000 0.256 252 R C -0.206 176.113 176.300 0.032 0.000 1.010 252 R CA 0.351 56.475 56.100 0.040 0.000 0.680 252 R CB -2.060 28.268 30.300 0.046 0.000 1.102 252 R HN 0.520 nan 8.270 nan 0.000 0.440 253 Q N 0.463 120.274 119.800 0.019 0.000 2.259 253 Q HA 0.108 4.448 4.340 -0.000 0.000 0.249 253 Q C 0.933 176.933 176.000 -0.001 0.000 0.914 253 Q CA -0.400 55.411 55.803 0.013 0.000 0.904 253 Q CB 0.960 29.699 28.738 0.002 0.000 1.213 253 Q HN 0.254 nan 8.270 nan 0.000 0.428 254 E N 1.456 121.660 120.200 0.006 0.000 2.072 254 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 254 E C -0.298 176.275 176.600 -0.046 0.000 0.985 254 E CA 1.004 57.404 56.400 0.000 0.000 0.801 254 E CB 0.327 30.039 29.700 0.021 0.000 0.750 254 E HN 0.529 nan 8.360 nan 0.000 0.452 255 E N 0.681 120.835 120.200 -0.077 0.000 2.292 255 E HA 0.408 4.758 4.350 -0.000 0.000 0.272 255 E C -1.223 175.212 176.600 -0.275 0.000 0.881 255 E CA -0.441 55.821 56.400 -0.230 0.000 0.754 255 E CB 3.067 32.584 29.700 -0.306 0.000 1.201 255 E HN -0.163 nan 8.360 nan 0.000 0.425 256 V N 2.703 122.407 119.914 -0.350 0.000 2.581 256 V HA 0.397 4.517 4.120 -0.000 0.000 0.303 256 V C -1.215 174.648 176.094 -0.386 0.000 1.041 256 V CA -0.677 61.483 62.300 -0.235 0.000 0.907 256 V CB 0.969 32.716 31.823 -0.127 0.000 0.994 256 V HN 0.578 nan 8.190 nan 0.000 0.442 257 Y N 3.655 123.995 120.300 0.066 0.000 2.338 257 Y HA 0.571 5.121 4.550 -0.000 0.000 0.333 257 Y C -0.820 175.170 175.900 0.149 0.000 0.968 257 Y CA -0.561 57.589 58.100 0.084 0.000 1.123 257 Y CB 1.808 40.300 38.460 0.053 0.000 1.165 257 Y HN 0.643 nan 8.280 nan 0.000 0.452 258 Y N 3.218 123.597 120.300 0.132 0.000 2.322 258 Y HA 0.519 5.069 4.550 -0.000 0.000 0.324 258 Y C -1.466 174.480 175.900 0.076 0.000 1.027 258 Y CA -0.723 57.424 58.100 0.078 0.000 1.179 258 Y CB 1.284 39.762 38.460 0.029 0.000 1.136 258 Y HN 0.760 nan 8.280 nan 0.000 0.449 259 D N 1.635 121.791 120.400 -0.407 0.000 2.609 259 D HA 0.328 4.968 4.640 -0.000 0.000 0.239 259 D C -0.100 175.987 176.300 -0.355 0.000 1.229 259 D CA -0.377 53.442 54.000 -0.301 0.000 0.808 259 D CB 2.344 43.101 40.800 -0.073 0.000 1.448 259 D HN 0.334 nan 8.370 nan 0.000 0.433 260 S N -0.236 115.318 115.700 -0.244 0.000 2.383 260 S HA 0.001 4.471 4.470 -0.000 0.000 0.227 260 S C 0.846 175.358 174.600 -0.148 0.000 1.026 260 S CA 0.512 58.596 58.200 -0.193 0.000 0.981 260 S CB -0.124 62.992 63.200 -0.139 0.000 0.818 260 S HN 0.426 nan 8.310 nan 0.000 0.472 261 S N 0.681 116.308 115.700 -0.121 0.000 2.523 261 S HA 0.280 4.750 4.470 -0.000 0.000 0.275 261 S C 0.860 175.438 174.600 -0.038 0.000 1.281 261 S CA -0.638 57.489 58.200 -0.121 0.000 1.050 261 S CB 1.013 64.142 63.200 -0.118 0.000 0.937 261 S HN 0.281 nan 8.310 nan 0.000 0.492 262 R N 3.972 124.463 120.500 -0.015 0.000 2.189 262 R HA 0.050 4.390 4.340 -0.000 0.000 0.223 262 R C 1.045 177.558 176.300 0.354 0.000 1.092 262 R CA 1.664 57.852 56.100 0.147 0.000 0.989 262 R CB -0.499 29.915 30.300 0.190 0.000 0.876 262 R HN 0.795 nan 8.270 nan 0.000 0.457 263 W N -0.153 121.127 121.300 -0.034 0.000 2.467 263 W HA 0.159 4.819 4.660 -0.000 0.000 0.275 263 W C 1.875 178.370 176.519 -0.040 0.000 1.239 263 W CA 1.033 58.358 57.345 -0.033 0.000 1.266 263 W CB -1.082 28.363 29.460 -0.025 0.000 1.112 263 W HN 0.048 nan 8.180 nan 0.000 0.576 264 T N -0.069 114.590 114.554 0.176 0.000 2.737 264 T HA -0.184 4.166 4.350 -0.000 0.000 0.265 264 T C 2.006 176.718 174.700 0.020 0.000 1.038 264 T CA 2.643 64.791 62.100 0.081 0.000 1.144 264 T CB -0.656 68.246 68.868 0.058 0.000 0.866 264 T HN 0.254 nan 8.240 nan 0.000 0.434 265 T N 0.724 115.294 114.554 0.027 0.000 2.881 265 T HA -0.048 4.302 4.350 -0.000 0.000 0.270 265 T C 1.912 176.582 174.700 -0.050 0.000 1.068 265 T CA 0.833 62.922 62.100 -0.019 0.000 1.131 265 T CB -0.470 68.407 68.868 0.015 0.000 0.871 265 T HN 0.111 nan 8.240 nan 0.000 0.479 266 L N -0.174 121.045 121.223 -0.006 0.000 2.095 266 L HA 0.394 4.734 4.340 -0.000 0.000 0.204 266 L C 2.344 179.170 176.870 -0.074 0.000 1.080 266 L CA 1.368 56.184 54.840 -0.039 0.000 0.759 266 L CB -0.229 41.807 42.059 -0.038 0.000 0.914 266 L HN 0.302 nan 8.230 nan 0.000 0.439 267 L N -2.105 119.084 121.223 -0.058 0.000 2.513 267 L HA 0.036 4.376 4.340 -0.000 0.000 0.222 267 L C 2.073 178.889 176.870 -0.091 0.000 1.096 267 L CA -0.160 54.641 54.840 -0.065 0.000 0.857 267 L CB -0.053 41.988 42.059 -0.031 0.000 1.026 267 L HN 0.143 nan 8.230 nan 0.000 0.469 268 I N 0.389 120.877 120.570 -0.136 0.000 2.361 268 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 268 I C 1.514 177.463 176.117 -0.280 0.000 1.133 268 I CA 1.024 62.208 61.300 -0.193 0.000 1.413 268 I CB -0.156 37.722 38.000 -0.204 0.000 1.073 268 I HN 0.089 nan 8.210 nan 0.000 0.424 269 R N 0.791 121.078 120.500 -0.355 0.000 2.641 269 R HA 0.096 4.436 4.340 -0.000 0.000 0.269 269 R C 0.359 176.600 176.300 -0.098 0.000 1.074 269 R CA 0.164 56.109 56.100 -0.257 0.000 1.133 269 R CB 0.009 30.172 30.300 -0.228 0.000 1.029 269 R HN 0.255 nan 8.270 nan 0.000 0.488 270 N N 2.760 121.441 118.700 -0.033 0.000 2.813 270 N HA 0.146 4.886 4.740 -0.000 0.000 0.282 270 N C -1.815 173.692 175.510 -0.004 0.000 1.748 270 N CA -1.566 51.477 53.050 -0.012 0.000 0.860 270 N CB 0.808 39.300 38.487 0.007 0.000 1.204 270 N HN 0.374 nan 8.380 nan 0.000 0.490 271 P HA -0.154 nan 4.420 nan 0.000 0.217 271 P C 1.141 178.430 177.300 -0.018 0.000 1.148 271 P CA 1.063 64.155 63.100 -0.013 0.000 0.834 271 P CB 0.165 31.852 31.700 -0.021 0.000 0.783 272 C N -0.293 118.995 119.300 -0.021 0.000 2.435 272 C HA -0.055 4.405 4.460 -0.000 0.000 0.279 272 C C 3.050 178.020 174.990 -0.033 0.000 1.321 272 C CA 0.779 59.779 59.018 -0.029 0.000 1.752 272 C CB -1.697 26.028 27.740 -0.025 0.000 1.959 272 C HN 0.317 nan 8.230 nan 0.000 0.500 273 R N 1.489 121.982 120.500 -0.012 0.000 2.075 273 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 273 R C 2.097 178.390 176.300 -0.011 0.000 1.126 273 R CA 1.424 57.524 56.100 -0.000 0.000 0.963 273 R CB -0.179 30.137 30.300 0.025 0.000 0.858 273 R HN 0.420 nan 8.270 nan 0.000 0.435 274 K N 0.521 120.917 120.400 -0.006 0.000 2.097 274 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 274 K C 2.182 178.759 176.600 -0.038 0.000 1.050 274 K CA 1.267 57.550 56.287 -0.006 0.000 0.938 274 K CB -0.321 32.183 32.500 0.007 0.000 0.718 274 K HN 0.324 nan 8.250 nan 0.000 0.442 275 I N 1.503 122.040 120.570 -0.056 0.000 2.142 275 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 275 I C 2.533 178.556 176.117 -0.156 0.000 1.078 275 I CA 1.056 62.305 61.300 -0.085 0.000 1.343 275 I CB -0.335 37.619 38.000 -0.077 0.000 1.046 275 I HN 0.018 nan 8.210 nan 0.000 0.405 276 L N 0.421 121.521 121.223 -0.205 0.000 2.043 276 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 276 L C 2.580 179.161 176.870 -0.482 0.000 1.075 276 L CA 1.695 56.267 54.840 -0.448 0.000 0.752 276 L CB -0.564 41.271 42.059 -0.372 0.000 0.891 276 L HN 0.347 nan 8.230 nan 0.000 0.432 277 E N -0.630 119.479 120.200 -0.153 0.000 2.110 277 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 277 E C 2.067 178.670 176.600 0.005 0.000 0.988 277 E CA 0.923 57.334 56.400 0.018 0.000 0.804 277 E CB -0.006 29.737 29.700 0.071 0.000 0.745 277 E HN 0.486 nan 8.360 nan 0.000 0.458 278 E N 0.598 120.762 120.200 -0.060 0.000 2.072 278 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 278 E C 2.286 178.837 176.600 -0.082 0.000 0.982 278 E CA 0.502 56.869 56.400 -0.055 0.000 0.803 278 E CB 0.006 29.675 29.700 -0.051 0.000 0.755 278 E HN 0.270 nan 8.360 nan 0.000 0.453 279 L N 0.000 121.137 121.223 -0.144 0.000 2.017 279 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 279 L C 2.453 179.305 176.870 -0.030 0.000 1.073 279 L CA 1.446 56.206 54.840 -0.133 0.000 0.745 279 L CB -0.617 41.309 42.059 -0.222 0.000 0.894 279 L HN 0.224 nan 8.230 nan 0.000 0.432 280 Y N -0.148 120.146 120.300 -0.009 0.000 2.224 280 Y HA -0.274 4.276 4.550 -0.000 0.000 0.289 280 Y C 3.044 178.869 175.900 -0.126 0.000 1.146 280 Y CA 0.700 58.812 58.100 0.020 0.000 1.182 280 Y CB -0.391 38.145 38.460 0.126 0.000 0.983 280 Y HN 0.345 nan 8.280 nan 0.000 0.524 281 S N -0.375 115.263 115.700 -0.104 0.000 2.440 281 S HA -0.213 4.257 4.470 -0.000 0.000 0.240 281 S C 1.712 175.939 174.600 -0.622 0.000 1.014 281 S CA 1.530 59.345 58.200 -0.642 0.000 0.980 281 S CB -1.177 61.870 63.200 -0.256 0.000 0.775 281 S HN 0.564 nan 8.310 nan 0.000 0.499 282 T N -1.911 112.478 114.554 -0.276 0.000 3.169 282 T HA 0.290 4.640 4.350 -0.000 0.000 0.250 282 T C 0.981 175.601 174.700 -0.134 0.000 1.111 282 T CA 0.314 62.307 62.100 -0.179 0.000 1.010 282 T CB -0.248 68.568 68.868 -0.086 0.000 0.984 282 T HN 0.313 nan 8.240 nan 0.000 0.537 283 S N 0.644 116.248 115.700 -0.160 0.000 2.593 283 S HA 0.397 4.867 4.470 -0.000 0.000 0.236 283 S C -0.522 174.132 174.600 0.091 0.000 0.991 283 S CA -0.946 57.252 58.200 -0.003 0.000 0.963 283 S CB -0.250 63.002 63.200 0.087 0.000 0.865 283 S HN 0.866 nan 8.310 nan 0.000 0.488 284 Y N 0.000 120.313 120.300 0.021 0.000 2.660 284 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 284 Y CA 0.000 58.106 58.100 0.009 0.000 1.940 284 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 284 Y HN 0.000 nan 8.280 nan 0.000 0.758