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 1ovw_1_D DATA FIRST_RESID 2 DATA SEQUENCE TPDKAKEQHP KLETYRcTKA SGcKKQTNYI VADAGIHGIR QKNGAGcGDW DATA SEQUENCE GQKPNATAcP DEAScAKNcI LSGMDSNAYK NAGITTSGNK LRLQQLINNQ DATA SEQUENCE LVSPRVYLLE ENKKKYEMLH LTGTEFSFDV EMEKLPcGMN GALYLSEMPQ DATA SEQUENCE DGGKSTSRNS KAGAYYGAGY cDAQcYVTPF INGVGNIKGQ GVccNELDIW DATA SEQUENCE EANSRATHIA PHPcSKPGLY GcTGDEcGSS GIcDKAGcGW NHNRINVTDF DATA SEQUENCE YGRGKQYKVD STRKFTVTSQ FVANKQGDLI ELHRHYIQDN KVIESAVVNI DATA SEQUENCE SGPPKINFIN DKYcAATGAN EYMRLGGTKQ MGDAMSRGMV LAMSVWWSEG DATA SEQUENCE DFMAWLDQGV AGPcDATEGD PKNIVKVQPN PEVTFSNIRI GEIGSTS 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.587 174.700 -0.188 0.000 1.109 2 T CA 0.000 62.029 62.100 -0.118 0.000 1.349 2 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 3 P HA 0.135 nan 4.420 nan 0.000 0.264 3 P C -0.070 177.085 177.300 -0.242 0.000 1.183 3 P CA -0.028 62.798 63.100 -0.457 0.000 0.763 3 P CB 0.436 31.670 31.700 -0.778 0.000 0.807 4 D N 2.713 122.995 120.400 -0.196 0.000 2.440 4 D HA 0.071 4.711 4.640 0.000 0.000 0.269 4 D C 0.512 176.783 176.300 -0.048 0.000 1.249 4 D CA -0.228 53.717 54.000 -0.091 0.000 1.055 4 D CB 0.327 41.091 40.800 -0.059 0.000 1.104 4 D HN 0.089 nan 8.370 nan 0.000 0.561 5 K N -0.828 119.566 120.400 -0.011 0.000 2.458 5 K HA 0.447 4.767 4.320 0.000 0.000 0.194 5 K C 0.440 177.067 176.600 0.045 0.000 1.024 5 K CA -0.173 56.124 56.287 0.017 0.000 1.108 5 K CB -0.463 32.041 32.500 0.006 0.000 0.846 5 K HN 0.465 nan 8.250 nan 0.000 0.518 6 A N 2.438 125.291 122.820 0.055 0.000 2.407 6 A HA 0.236 4.556 4.320 0.000 0.000 0.248 6 A C -0.022 177.636 177.584 0.122 0.000 1.082 6 A CA -0.645 51.436 52.037 0.073 0.000 0.785 6 A CB 0.116 19.154 19.000 0.062 0.000 1.020 6 A HN 0.427 nan 8.150 nan 0.000 0.489 7 K N 1.483 121.941 120.400 0.096 0.000 2.412 7 K HA 0.248 4.568 4.320 0.000 0.000 0.281 7 K C -0.432 176.238 176.600 0.117 0.000 1.027 7 K CA -0.079 56.270 56.287 0.104 0.000 0.989 7 K CB 0.684 33.222 32.500 0.064 0.000 0.935 7 K HN 0.565 nan 8.250 nan 0.000 0.475 8 E N 3.316 123.589 120.200 0.120 0.000 2.115 8 E HA 0.037 4.387 4.350 0.000 0.000 0.282 8 E C -1.109 175.394 176.600 -0.162 0.000 0.987 8 E CA -0.227 56.172 56.400 -0.001 0.000 0.797 8 E CB 1.126 30.741 29.700 -0.141 0.000 1.086 8 E HN 0.555 nan 8.360 nan 0.000 0.397 9 Q N 3.612 123.356 119.800 -0.094 0.000 2.560 9 Q HA 0.207 4.547 4.340 0.000 0.000 0.238 9 Q C -1.107 174.725 176.000 -0.280 0.000 1.079 9 Q CA -0.549 55.178 55.803 -0.128 0.000 0.866 9 Q CB 0.612 29.336 28.738 -0.023 0.000 1.153 9 Q HN 0.649 nan 8.270 nan 0.000 0.530 10 H N 1.837 120.743 119.070 -0.273 0.000 2.929 10 H HA 0.086 4.642 4.556 0.000 0.000 0.317 10 H C -2.088 173.077 175.328 -0.271 0.000 1.031 10 H CA -1.554 54.233 56.048 -0.434 0.000 1.466 10 H CB -0.059 29.539 29.762 -0.274 0.000 1.482 10 H HN 0.323 nan 8.280 nan 0.000 0.561 11 P HA -0.025 nan 4.420 nan 0.000 0.264 11 P C -0.175 177.123 177.300 -0.003 0.000 1.193 11 P CA -0.062 62.946 63.100 -0.152 0.000 0.763 11 P CB 0.555 32.125 31.700 -0.216 0.000 0.810 12 K N 2.869 123.252 120.400 -0.028 0.000 2.270 12 K HA 0.370 4.690 4.320 0.000 0.000 0.276 12 K C -0.907 175.548 176.600 -0.242 0.000 1.023 12 K CA -0.347 55.783 56.287 -0.262 0.000 0.955 12 K CB 0.156 32.536 32.500 -0.199 0.000 0.975 12 K HN 0.271 nan 8.250 nan 0.000 0.471 13 L N 3.652 124.676 121.223 -0.333 0.000 2.439 13 L HA 0.305 4.645 4.340 0.000 0.000 0.270 13 L C -1.408 175.310 176.870 -0.253 0.000 0.972 13 L CA -0.113 54.598 54.840 -0.215 0.000 0.836 13 L CB 1.909 43.880 42.059 -0.146 0.000 1.255 13 L HN 0.716 nan 8.230 nan 0.000 0.404 14 E N 2.381 122.450 120.200 -0.218 0.000 2.283 14 E HA 0.625 4.975 4.350 0.000 0.000 0.278 14 E C -0.417 175.949 176.600 -0.391 0.000 1.027 14 E CA -0.417 55.795 56.400 -0.313 0.000 0.843 14 E CB 1.215 30.741 29.700 -0.289 0.000 1.062 14 E HN 0.659 nan 8.360 nan 0.000 0.401 15 T N -0.556 113.673 114.554 -0.541 0.000 2.865 15 T HA 0.591 4.941 4.350 0.000 0.000 0.294 15 T C -1.192 173.052 174.700 -0.760 0.000 1.119 15 T CA -0.834 60.976 62.100 -0.484 0.000 1.007 15 T CB 0.692 69.438 68.868 -0.204 0.000 1.225 15 T HN 0.332 nan 8.240 nan 0.000 0.515 16 Y N -0.628 119.632 120.300 -0.067 0.000 2.512 16 Y HA 0.755 5.305 4.550 0.000 0.000 0.348 16 Y C 0.168 176.041 175.900 -0.045 0.000 0.990 16 Y CA -1.380 56.689 58.100 -0.052 0.000 1.033 16 Y CB 1.764 40.193 38.460 -0.051 0.000 1.259 16 Y HN 0.411 nan 8.280 nan 0.000 0.461 17 R N 1.457 122.017 120.500 0.101 0.000 2.494 17 R HA 0.722 5.062 4.340 0.000 0.000 0.305 17 R C -1.471 174.872 176.300 0.072 0.000 0.959 17 R CA -0.590 55.551 56.100 0.067 0.000 0.864 17 R CB 1.215 31.542 30.300 0.045 0.000 1.159 17 R HN 0.788 nan 8.270 nan 0.000 0.446 18 c N 0.713 119.346 118.600 0.055 0.000 2.707 18 c HA 0.825 5.395 4.570 0.000 0.000 0.313 18 c C 0.184 174.293 174.090 0.031 0.000 1.209 18 c CA -0.798 55.554 56.329 0.039 0.000 1.635 18 c CB 2.018 44.541 42.510 0.021 0.000 2.206 18 c HN 0.902 nan 8.230 nan 0.000 0.485 19 T N -1.489 113.078 114.554 0.022 0.000 2.909 19 T HA 0.414 4.764 4.350 0.000 0.000 0.299 19 T C 0.418 175.124 174.700 0.009 0.000 1.073 19 T CA -0.774 61.336 62.100 0.017 0.000 0.999 19 T CB 1.544 70.422 68.868 0.017 0.000 1.098 19 T HN 0.645 nan 8.240 nan 0.000 0.477 20 K N 1.046 121.449 120.400 0.006 0.000 2.044 20 K HA -0.147 4.173 4.320 0.000 0.000 0.210 20 K C 2.468 179.068 176.600 -0.000 0.000 1.049 20 K CA 1.648 57.936 56.287 0.001 0.000 0.927 20 K CB -0.611 31.888 32.500 -0.001 0.000 0.713 20 K HN 0.761 nan 8.250 nan 0.000 0.443 21 A N 0.860 123.681 122.820 0.002 0.000 1.969 21 A HA -0.093 4.227 4.320 0.000 0.000 0.218 21 A C 1.904 179.490 177.584 0.003 0.000 1.169 21 A CA 1.838 53.876 52.037 0.002 0.000 0.635 21 A CB -0.061 18.941 19.000 0.003 0.000 0.810 21 A HN 0.282 nan 8.150 nan 0.000 0.445 22 S N -2.179 113.525 115.700 0.006 0.000 2.559 22 S HA 0.484 4.954 4.470 0.000 0.000 0.226 22 S C 1.010 175.614 174.600 0.007 0.000 1.030 22 S CA 0.432 58.636 58.200 0.007 0.000 0.956 22 S CB 0.314 63.521 63.200 0.011 0.000 0.900 22 S HN 1.709 nan 8.310 nan 0.000 0.510 23 G N 1.051 109.853 108.800 0.004 0.000 2.632 23 G HA2 -0.224 3.736 3.960 0.000 0.000 0.224 23 G HA3 -0.224 3.736 3.960 0.000 0.000 0.224 23 G C -0.319 174.588 174.900 0.011 0.000 1.341 23 G CA -0.509 44.590 45.100 -0.001 0.000 0.880 23 G HN 0.544 nan 8.290 nan 0.000 0.566 24 c N 0.193 118.796 118.600 0.004 0.000 2.350 24 c HA 0.783 5.353 4.570 0.000 0.000 0.348 24 c C 0.486 174.639 174.090 0.105 0.000 1.260 24 c CA -0.295 56.062 56.329 0.047 0.000 1.966 24 c CB 0.978 43.474 42.510 -0.022 0.000 2.380 24 c HN 0.722 nan 8.230 nan 0.000 0.535 25 K N 1.901 122.392 120.400 0.151 0.000 2.323 25 K HA 0.348 4.668 4.320 0.000 0.000 0.259 25 K C -0.310 176.376 176.600 0.143 0.000 0.947 25 K CA -0.343 56.026 56.287 0.138 0.000 0.819 25 K CB 0.942 33.480 32.500 0.064 0.000 1.109 25 K HN 0.536 nan 8.250 nan 0.000 0.429 26 K N 2.523 122.999 120.400 0.126 0.000 2.448 26 K HA 0.051 4.371 4.320 0.000 0.000 0.278 26 K C -0.499 176.006 176.600 -0.158 0.000 1.009 26 K CA 0.223 56.445 56.287 -0.110 0.000 0.995 26 K CB 0.487 32.963 32.500 -0.040 0.000 0.917 26 K HN 0.444 nan 8.250 nan 0.000 0.481 27 Q N 1.893 121.530 119.800 -0.273 0.000 2.413 27 Q HA 0.271 4.611 4.340 0.000 0.000 0.276 27 Q C -0.930 174.936 176.000 -0.224 0.000 1.099 27 Q CA -0.801 54.888 55.803 -0.190 0.000 0.814 27 Q CB 2.204 30.844 28.738 -0.162 0.000 1.379 27 Q HN 0.524 nan 8.270 nan 0.000 0.436 28 T N 2.290 116.740 114.554 -0.173 0.000 2.767 28 T HA 0.484 4.834 4.350 0.000 0.000 0.284 28 T C -0.388 174.155 174.700 -0.262 0.000 0.973 28 T CA -0.358 61.597 62.100 -0.241 0.000 0.996 28 T CB 0.363 69.116 68.868 -0.192 0.000 0.927 28 T HN 0.432 nan 8.240 nan 0.000 0.456 29 N N 0.967 119.436 118.700 -0.385 0.000 2.469 29 N HA 0.681 5.421 4.740 0.000 0.000 0.286 29 N C -1.642 173.499 175.510 -0.615 0.000 1.275 29 N CA -0.710 52.152 53.050 -0.314 0.000 0.790 29 N CB 1.651 40.032 38.487 -0.178 0.000 1.446 29 N HN 0.477 nan 8.380 nan 0.000 0.501 30 Y N -0.003 120.234 120.300 -0.106 0.000 2.576 30 Y HA 0.567 5.117 4.550 0.000 0.000 0.346 30 Y C -0.579 175.249 175.900 -0.120 0.000 1.018 30 Y CA -0.832 57.183 58.100 -0.141 0.000 1.050 30 Y CB 1.359 39.673 38.460 -0.242 0.000 1.280 30 Y HN 0.147 nan 8.280 nan 0.000 0.474 31 I N 2.138 122.739 120.570 0.051 0.000 2.530 31 I HA 0.523 4.693 4.170 0.000 0.000 0.297 31 I C -1.102 175.078 176.117 0.105 0.000 1.011 31 I CA -0.883 60.439 61.300 0.037 0.000 1.107 31 I CB 1.802 39.798 38.000 -0.006 0.000 1.285 31 I HN 0.376 nan 8.210 nan 0.000 0.436 32 V N 5.394 125.425 119.914 0.195 0.000 2.760 32 V HA 0.751 4.871 4.120 0.000 0.000 0.309 32 V C -0.177 176.096 176.094 0.299 0.000 1.077 32 V CA -0.511 62.025 62.300 0.395 0.000 0.910 32 V CB 1.970 34.026 31.823 0.388 0.000 1.008 32 V HN 0.885 nan 8.190 nan 0.000 0.424 33 A N 4.270 127.315 122.820 0.375 0.000 2.425 33 A HA 0.451 4.771 4.320 0.000 0.000 0.249 33 A C 0.195 177.883 177.584 0.173 0.000 1.084 33 A CA 0.117 52.202 52.037 0.079 0.000 0.781 33 A CB 0.131 18.981 19.000 -0.249 0.000 1.019 33 A HN 1.088 nan 8.150 nan 0.000 0.490 34 D N 1.443 121.829 120.400 -0.024 0.000 2.429 34 D HA 0.201 4.841 4.640 0.000 0.000 0.233 34 D C 1.381 177.878 176.300 0.328 0.000 1.202 34 D CA 1.026 55.143 54.000 0.195 0.000 0.879 34 D CB 0.585 41.414 40.800 0.048 0.000 1.212 34 D HN 0.603 nan 8.370 nan 0.000 0.465 35 A N 2.534 125.528 122.820 0.289 0.000 1.883 35 A HA -0.077 4.243 4.320 0.000 0.000 0.217 35 A C 2.176 179.827 177.584 0.112 0.000 1.186 35 A CA 2.030 54.148 52.037 0.136 0.000 0.624 35 A CB -1.407 17.620 19.000 0.045 0.000 0.822 35 A HN 0.714 nan 8.150 nan 0.000 0.444 36 G N 0.018 108.879 108.800 0.101 0.000 2.469 36 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 36 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 36 G C 1.446 176.384 174.900 0.063 0.000 1.150 36 G CA 1.227 46.373 45.100 0.076 0.000 0.763 36 G HN 0.509 nan 8.290 nan 0.000 0.561 37 I N -0.026 120.576 120.570 0.052 0.000 2.756 37 I HA -0.075 4.095 4.170 0.000 0.000 0.262 37 I C 2.220 178.293 176.117 -0.073 0.000 1.225 37 I CA 0.574 61.852 61.300 -0.037 0.000 1.472 37 I CB -0.145 37.792 38.000 -0.105 0.000 1.094 37 I HN 0.154 nan 8.210 nan 0.000 0.454 38 H N 0.788 119.810 119.070 -0.079 0.000 2.502 38 H HA 0.185 4.742 4.556 0.000 0.000 0.283 38 H C 0.991 176.276 175.328 -0.072 0.000 1.015 38 H CA 0.759 56.758 56.048 -0.082 0.000 1.298 38 H CB -0.016 29.732 29.762 -0.024 0.000 1.411 38 H HN 0.302 nan 8.280 nan 0.000 0.556 39 G N 0.326 109.162 108.800 0.060 0.000 3.439 39 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 39 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 39 G C -0.720 174.176 174.900 -0.006 0.000 1.075 39 G CA -0.490 44.620 45.100 0.016 0.000 0.926 39 G HN 0.226 nan 8.290 nan 0.000 0.485 40 I N 2.643 123.206 120.570 -0.012 0.000 2.382 40 I HA 0.585 4.755 4.170 0.000 0.000 0.285 40 I C 0.573 176.700 176.117 0.016 0.000 1.007 40 I CA -0.560 60.716 61.300 -0.040 0.000 1.142 40 I CB 1.592 39.531 38.000 -0.102 0.000 1.289 40 I HN 0.507 nan 8.210 nan 0.000 0.453 41 R N 4.020 124.525 120.500 0.007 0.000 2.836 41 R HA 0.510 4.850 4.340 0.000 0.000 0.269 41 R C -0.861 175.455 176.300 0.028 0.000 1.010 41 R CA -0.769 55.347 56.100 0.027 0.000 0.930 41 R CB 2.235 32.544 30.300 0.015 0.000 1.218 41 R HN 0.510 nan 8.270 nan 0.000 0.473 42 Q N 0.982 120.802 119.800 0.033 0.000 2.316 42 Q HA 0.201 4.541 4.340 0.000 0.000 0.215 42 Q C 0.419 176.428 176.000 0.016 0.000 1.020 42 Q CA -0.658 55.162 55.803 0.027 0.000 0.970 42 Q CB 0.737 29.492 28.738 0.029 0.000 1.187 42 Q HN 0.183 nan 8.270 nan 0.000 0.546 43 K N 1.157 121.564 120.400 0.012 0.000 2.296 43 K HA -0.068 4.252 4.320 0.000 0.000 0.200 43 K C 1.038 177.643 176.600 0.008 0.000 1.048 43 K CA 0.644 56.935 56.287 0.007 0.000 0.966 43 K CB -0.155 32.348 32.500 0.005 0.000 0.754 43 K HN 0.600 nan 8.250 nan 0.000 0.466 44 N N -0.204 118.502 118.700 0.010 0.000 2.362 44 N HA 0.002 4.742 4.740 0.000 0.000 0.204 44 N C 1.024 176.541 175.510 0.011 0.000 1.166 44 N CA 0.820 53.876 53.050 0.010 0.000 0.831 44 N CB 0.131 38.625 38.487 0.010 0.000 1.008 44 N HN 0.168 nan 8.380 nan 0.000 0.472 45 G N -1.041 107.766 108.800 0.012 0.000 2.245 45 G HA2 -0.310 3.650 3.960 0.000 0.000 0.264 45 G HA3 -0.310 3.650 3.960 0.000 0.000 0.264 45 G C 0.454 175.365 174.900 0.019 0.000 0.985 45 G CA 0.447 45.555 45.100 0.013 0.000 0.625 45 G HN 0.874 nan 8.290 nan 0.000 0.536 46 A N 0.337 123.169 122.820 0.021 0.000 2.475 46 A HA 0.614 4.934 4.320 0.000 0.000 0.239 46 A C 1.227 178.834 177.584 0.037 0.000 1.087 46 A CA 1.171 53.224 52.037 0.027 0.000 0.779 46 A CB 0.110 19.125 19.000 0.026 0.000 1.036 46 A HN 1.827 nan 8.150 nan 0.000 0.506 47 G N -1.934 106.893 108.800 0.045 0.000 2.477 47 G HA2 0.406 4.366 3.960 0.000 0.000 0.304 47 G HA3 0.406 4.366 3.960 0.000 0.000 0.304 47 G C 0.202 175.150 174.900 0.080 0.000 1.175 47 G CA -0.159 44.980 45.100 0.064 0.000 0.907 47 G HN 0.813 nan 8.290 nan 0.000 0.509 48 c N 0.348 119.024 118.600 0.126 0.000 2.614 48 c HA 0.669 5.239 4.570 0.000 0.000 0.299 48 c C 1.226 175.379 174.090 0.104 0.000 1.293 48 c CA 0.215 56.630 56.329 0.143 0.000 1.713 48 c CB -1.598 41.084 42.510 0.287 0.000 1.890 48 c HN 1.221 nan 8.230 nan 0.000 0.602 49 G N 0.391 109.247 108.800 0.093 0.000 2.317 49 G HA2 0.191 4.151 3.960 0.000 0.000 0.445 49 G HA3 0.191 4.151 3.960 0.000 0.000 0.445 49 G C -2.137 172.821 174.900 0.097 0.000 1.486 49 G CA -0.715 44.418 45.100 0.055 0.000 0.991 49 G HN 0.030 nan 8.290 nan 0.000 0.660 50 D N -0.462 119.988 120.400 0.083 0.000 2.198 50 D HA 0.424 5.064 4.640 0.000 0.000 0.247 50 D C 0.037 176.436 176.300 0.164 0.000 1.010 50 D CA -0.158 53.921 54.000 0.132 0.000 0.880 50 D CB 1.628 42.497 40.800 0.114 0.000 1.209 50 D HN 0.560 nan 8.370 nan 0.000 0.451 51 W N 1.747 123.059 121.300 0.020 0.000 2.409 51 W HA 0.231 4.891 4.660 0.000 0.000 0.338 51 W C 1.318 177.827 176.519 -0.017 0.000 1.273 51 W CA 1.588 58.933 57.345 -0.002 0.000 1.299 51 W CB 0.174 29.608 29.460 -0.042 0.000 1.192 51 W HN 0.661 nan 8.180 nan 0.000 0.565 52 G N 2.653 111.047 108.800 -0.676 0.000 2.194 52 G HA2 -0.287 3.673 3.960 0.000 0.000 0.236 52 G HA3 -0.287 3.673 3.960 0.000 0.000 0.236 52 G C -0.027 174.713 174.900 -0.266 0.000 0.987 52 G CA 0.209 44.920 45.100 -0.649 0.000 0.635 52 G HN 0.672 nan 8.290 nan 0.000 0.520 53 Q N 0.558 120.261 119.800 -0.161 0.000 2.416 53 Q HA 0.568 4.908 4.340 0.000 0.000 0.279 53 Q C 0.098 176.035 176.000 -0.105 0.000 1.101 53 Q CA -0.733 55.014 55.803 -0.093 0.000 0.830 53 Q CB 1.384 30.102 28.738 -0.033 0.000 1.402 53 Q HN 0.504 nan 8.270 nan 0.000 0.445 54 K N 0.944 121.286 120.400 -0.096 0.000 2.117 54 K HA 0.508 4.828 4.320 0.000 0.000 0.240 54 K C -2.336 174.184 176.600 -0.133 0.000 1.031 54 K CA -1.667 54.546 56.287 -0.123 0.000 0.909 54 K CB -0.165 32.269 32.500 -0.111 0.000 1.097 54 K HN 0.321 nan 8.250 nan 0.000 0.492 55 P HA -0.094 nan 4.420 nan 0.000 0.272 55 P C -0.693 176.541 177.300 -0.109 0.000 1.240 55 P CA -0.315 62.659 63.100 -0.211 0.000 0.791 55 P CB 0.290 31.763 31.700 -0.378 0.000 0.978 56 N N 0.709 119.372 118.700 -0.061 0.000 2.411 56 N HA -0.067 4.673 4.740 0.000 0.000 0.265 56 N C 1.202 176.691 175.510 -0.036 0.000 1.266 56 N CA 0.238 53.272 53.050 -0.027 0.000 0.889 56 N CB 0.626 39.115 38.487 0.003 0.000 1.069 56 N HN 0.335 nan 8.380 nan 0.000 0.476 57 A N 3.242 126.043 122.820 -0.032 0.000 1.972 57 A HA -0.162 4.158 4.320 0.000 0.000 0.219 57 A C 2.153 179.724 177.584 -0.021 0.000 1.169 57 A CA 2.108 54.126 52.037 -0.032 0.000 0.635 57 A CB -0.753 18.231 19.000 -0.026 0.000 0.810 57 A HN 0.857 nan 8.150 nan 0.000 0.446 58 T N -2.843 111.704 114.554 -0.012 0.000 2.896 58 T HA 0.227 4.577 4.350 0.000 0.000 0.263 58 T C 1.849 176.547 174.700 -0.003 0.000 1.050 58 T CA 1.480 63.577 62.100 -0.006 0.000 1.140 58 T CB -0.326 68.541 68.868 -0.001 0.000 0.877 58 T HN 0.467 nan 8.240 nan 0.000 0.457 59 A N 0.064 122.884 122.820 -0.000 0.000 2.016 59 A HA 0.285 4.605 4.320 0.000 0.000 0.217 59 A C 1.538 179.123 177.584 0.002 0.000 1.162 59 A CA 0.595 52.637 52.037 0.009 0.000 0.662 59 A CB -0.382 18.632 19.000 0.024 0.000 0.812 59 A HN 0.665 nan 8.150 nan 0.000 0.450 60 c N 0.220 118.809 118.600 -0.019 0.000 3.414 60 c HA 0.363 4.933 4.570 0.000 0.000 0.208 60 c C -1.628 172.436 174.090 -0.044 0.000 1.422 60 c CA -0.793 55.514 56.329 -0.037 0.000 1.437 60 c CB 0.506 42.967 42.510 -0.083 0.000 1.850 60 c HN 0.451 nan 8.230 nan 0.000 0.481 61 P HA -0.044 nan 4.420 nan 0.000 0.220 61 P C -0.037 177.245 177.300 -0.031 0.000 1.152 61 P CA 1.602 64.685 63.100 -0.028 0.000 0.812 61 P CB 0.293 31.982 31.700 -0.019 0.000 0.792 62 D N -3.134 117.250 120.400 -0.028 0.000 2.596 62 D HA 0.146 4.786 4.640 0.000 0.000 0.262 62 D C 0.813 177.099 176.300 -0.023 0.000 1.210 62 D CA -0.901 53.083 54.000 -0.027 0.000 0.873 62 D CB 0.675 41.464 40.800 -0.019 0.000 1.408 62 D HN -0.238 nan 8.370 nan 0.000 0.441 63 E N -0.071 120.117 120.200 -0.021 0.000 2.114 63 E HA -0.317 4.033 4.350 0.000 0.000 0.199 63 E C 1.778 178.385 176.600 0.011 0.000 1.008 63 E CA 1.867 58.263 56.400 -0.007 0.000 0.810 63 E CB -0.178 29.518 29.700 -0.007 0.000 0.739 63 E HN 0.522 nan 8.360 nan 0.000 0.456 64 A N -0.142 122.681 122.820 0.006 0.000 1.930 64 A HA -0.047 4.273 4.320 0.000 0.000 0.215 64 A C 2.311 179.903 177.584 0.013 0.000 1.176 64 A CA 1.268 53.311 52.037 0.010 0.000 0.632 64 A CB -0.250 18.751 19.000 0.003 0.000 0.819 64 A HN 0.230 nan 8.150 nan 0.000 0.445 65 S N -1.034 114.670 115.700 0.007 0.000 2.368 65 S HA -0.191 4.279 4.470 0.000 0.000 0.224 65 S C 1.997 176.610 174.600 0.021 0.000 1.029 65 S CA 1.181 59.386 58.200 0.009 0.000 0.988 65 S CB -0.782 62.419 63.200 0.001 0.000 0.838 65 S HN 0.721 nan 8.310 nan 0.000 0.462 66 c N 1.900 120.514 118.600 0.023 0.000 2.413 66 c HA -0.097 4.473 4.570 0.000 0.000 0.277 66 c C 3.025 177.174 174.090 0.098 0.000 1.228 66 c CA 0.994 57.355 56.329 0.054 0.000 1.731 66 c CB -1.455 41.076 42.510 0.034 0.000 2.042 66 c HN 0.620 nan 8.230 nan 0.000 0.468 67 A N -0.143 122.726 122.820 0.081 0.000 1.940 67 A HA -0.253 4.067 4.320 0.000 0.000 0.219 67 A C 2.252 179.859 177.584 0.039 0.000 1.176 67 A CA 2.238 54.317 52.037 0.070 0.000 0.631 67 A CB -0.690 18.337 19.000 0.045 0.000 0.814 67 A HN 0.797 nan 8.150 nan 0.000 0.446 68 K N -0.779 119.638 120.400 0.029 0.000 2.044 68 K HA -0.104 4.216 4.320 0.000 0.000 0.204 68 K C 1.342 177.952 176.600 0.017 0.000 1.049 68 K CA 1.333 57.629 56.287 0.015 0.000 0.945 68 K CB -0.191 32.315 32.500 0.010 0.000 0.724 68 K HN 0.387 nan 8.250 nan 0.000 0.440 69 N N 0.096 118.814 118.700 0.029 0.000 2.457 69 N HA -0.029 4.711 4.740 0.000 0.000 0.180 69 N C -0.212 175.324 175.510 0.043 0.000 1.050 69 N CA 0.479 53.547 53.050 0.031 0.000 0.906 69 N CB -0.072 38.433 38.487 0.031 0.000 0.968 69 N HN 0.138 nan 8.380 nan 0.000 0.445 70 c N 2.749 121.389 118.600 0.066 0.000 2.271 70 c HA 0.467 5.037 4.570 0.000 0.000 0.323 70 c C 0.048 174.140 174.090 0.003 0.000 1.245 70 c CA -1.224 55.150 56.329 0.074 0.000 1.548 70 c CB -0.250 42.383 42.510 0.204 0.000 2.214 70 c HN 0.124 nan 8.230 nan 0.000 0.477 71 I N 3.987 124.542 120.570 -0.025 0.000 2.385 71 I HA 0.401 4.571 4.170 0.000 0.000 0.294 71 I C 0.051 176.107 176.117 -0.102 0.000 0.988 71 I CA -0.675 60.583 61.300 -0.069 0.000 1.265 71 I CB 0.960 38.929 38.000 -0.052 0.000 1.388 71 I HN 0.582 nan 8.210 nan 0.000 0.480 72 L N 5.135 126.256 121.223 -0.169 0.000 2.282 72 L HA 0.406 4.746 4.340 0.000 0.000 0.288 72 L C 0.094 176.858 176.870 -0.176 0.000 1.033 72 L CA 0.013 54.730 54.840 -0.205 0.000 0.807 72 L CB 1.179 43.035 42.059 -0.339 0.000 1.209 72 L HN 0.568 nan 8.230 nan 0.000 0.423 73 S N 3.226 118.887 115.700 -0.065 0.000 2.475 73 S HA 0.469 4.939 4.470 0.000 0.000 0.281 73 S C 0.335 174.993 174.600 0.097 0.000 1.198 73 S CA -0.426 57.769 58.200 -0.009 0.000 1.063 73 S CB 1.270 64.473 63.200 0.005 0.000 0.972 73 S HN 0.867 nan 8.310 nan 0.000 0.486 74 G N 2.754 111.629 108.800 0.124 0.000 2.441 74 G HA2 0.345 4.305 3.960 0.000 0.000 0.243 74 G HA3 0.345 4.305 3.960 0.000 0.000 0.243 74 G C -0.396 174.626 174.900 0.203 0.000 1.281 74 G CA -0.388 44.911 45.100 0.331 0.000 0.854 74 G HN 0.622 nan 8.290 nan 0.000 0.560 75 M N 2.568 122.274 119.600 0.177 0.000 2.129 75 M HA 0.216 4.696 4.480 0.000 0.000 0.348 75 M C -0.321 176.030 176.300 0.086 0.000 1.116 75 M CA -0.856 54.410 55.300 -0.057 0.000 1.022 75 M CB 1.548 33.806 32.600 -0.568 0.000 1.599 75 M HN 0.740 nan 8.290 nan 0.000 0.449 76 D N 1.367 121.811 120.400 0.074 0.000 2.478 76 D HA 0.261 4.901 4.640 0.000 0.000 0.269 76 D C 0.619 177.023 176.300 0.173 0.000 1.232 76 D CA -0.679 53.384 54.000 0.105 0.000 1.059 76 D CB 0.292 41.127 40.800 0.059 0.000 1.104 76 D HN 0.386 nan 8.370 nan 0.000 0.566 77 S N -0.702 115.066 115.700 0.114 0.000 2.374 77 S HA -0.166 4.304 4.470 0.000 0.000 0.227 77 S C 1.518 176.183 174.600 0.109 0.000 1.037 77 S CA 1.189 59.454 58.200 0.108 0.000 1.024 77 S CB -0.469 62.759 63.200 0.047 0.000 0.861 77 S HN 0.443 nan 8.310 nan 0.000 0.456 78 N N 1.427 120.165 118.700 0.064 0.000 2.270 78 N HA 0.098 4.838 4.740 0.000 0.000 0.181 78 N C 1.726 177.250 175.510 0.023 0.000 1.016 78 N CA 1.024 54.097 53.050 0.040 0.000 0.870 78 N CB -0.544 37.956 38.487 0.022 0.000 0.979 78 N HN 0.399 nan 8.380 nan 0.000 0.431 79 A N -0.099 122.724 122.820 0.006 0.000 1.933 79 A HA -0.145 4.175 4.320 0.000 0.000 0.218 79 A C 1.926 179.423 177.584 -0.145 0.000 1.175 79 A CA 1.004 52.990 52.037 -0.084 0.000 0.628 79 A CB -0.778 18.140 19.000 -0.138 0.000 0.814 79 A HN 0.278 nan 8.150 nan 0.000 0.444 80 Y N -0.144 120.110 120.300 -0.077 0.000 2.163 80 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 80 Y C 2.460 178.328 175.900 -0.053 0.000 1.136 80 Y CA 2.087 60.141 58.100 -0.078 0.000 1.147 80 Y CB -0.168 38.255 38.460 -0.061 0.000 0.987 80 Y HN 0.170 nan 8.280 nan 0.000 0.509 81 K N 0.214 120.687 120.400 0.122 0.000 2.103 81 K HA -0.159 4.161 4.320 0.000 0.000 0.207 81 K C 1.398 178.007 176.600 0.016 0.000 1.048 81 K CA 1.583 57.906 56.287 0.060 0.000 0.930 81 K CB -0.286 32.242 32.500 0.046 0.000 0.716 81 K HN 0.216 nan 8.250 nan 0.000 0.444 82 N N -0.333 118.361 118.700 -0.011 0.000 2.494 82 N HA -0.011 4.729 4.740 0.000 0.000 0.182 82 N C 0.869 176.346 175.510 -0.056 0.000 1.076 82 N CA 0.894 53.925 53.050 -0.032 0.000 0.908 82 N CB 0.230 38.695 38.487 -0.038 0.000 0.967 82 N HN 0.185 nan 8.380 nan 0.000 0.449 83 A N -0.544 122.231 122.820 -0.076 0.000 2.267 83 A HA 0.500 4.820 4.320 0.000 0.000 0.213 83 A C 1.406 178.953 177.584 -0.061 0.000 1.192 83 A CA 0.535 52.511 52.037 -0.102 0.000 0.851 83 A CB -0.067 18.817 19.000 -0.193 0.000 0.881 83 A HN 0.221 nan 8.150 nan 0.000 0.494 84 G N -0.800 107.986 108.800 -0.024 0.000 2.131 84 G HA2 -0.183 3.777 3.960 0.000 0.000 0.223 84 G HA3 -0.183 3.777 3.960 0.000 0.000 0.223 84 G C -0.087 174.829 174.900 0.026 0.000 0.990 84 G CA 0.206 45.302 45.100 -0.006 0.000 0.671 84 G HN 0.449 nan 8.290 nan 0.000 0.521 85 I N 1.751 122.359 120.570 0.063 0.000 2.404 85 I HA 0.680 4.850 4.170 0.000 0.000 0.293 85 I C 0.236 176.412 176.117 0.099 0.000 0.992 85 I CA -0.330 61.034 61.300 0.107 0.000 1.149 85 I CB 2.214 40.344 38.000 0.217 0.000 1.315 85 I HN 0.235 nan 8.210 nan 0.000 0.446 86 T N 0.699 115.289 114.554 0.060 0.000 2.982 86 T HA 0.674 5.025 4.350 0.000 0.000 0.321 86 T C -0.525 174.185 174.700 0.017 0.000 1.229 86 T CA -0.927 61.193 62.100 0.033 0.000 1.044 86 T CB 1.817 70.702 68.868 0.029 0.000 1.184 86 T HN 0.633 nan 8.240 nan 0.000 0.477 87 T N -1.902 112.650 114.554 -0.003 0.000 2.906 87 T HA 0.843 5.193 4.350 0.000 0.000 0.295 87 T C -0.759 173.936 174.700 -0.010 0.000 1.075 87 T CA -0.951 61.144 62.100 -0.007 0.000 1.005 87 T CB 2.032 70.881 68.868 -0.031 0.000 1.136 87 T HN 0.971 nan 8.240 nan 0.000 0.498 88 S N 0.272 115.968 115.700 -0.006 0.000 2.689 88 S HA 0.608 5.078 4.470 0.000 0.000 0.274 88 S C 0.864 175.461 174.600 -0.004 0.000 1.176 88 S CA 0.560 58.757 58.200 -0.005 0.000 1.014 88 S CB 0.347 63.549 63.200 0.003 0.000 1.071 88 S HN 2.119 nan 8.310 nan 0.000 0.478 89 G N 5.469 114.260 108.800 -0.014 0.000 2.665 89 G HA2 -0.399 3.561 3.960 0.000 0.000 0.326 89 G HA3 -0.399 3.561 3.960 0.000 0.000 0.326 89 G C 0.436 175.329 174.900 -0.013 0.000 1.231 89 G CA 1.091 46.186 45.100 -0.008 0.000 0.992 89 G HN 1.453 nan 8.290 nan 0.000 0.549 90 N N 1.063 119.781 118.700 0.030 0.000 2.235 90 N HA 0.250 4.990 4.740 0.000 0.000 0.209 90 N C 0.317 175.859 175.510 0.054 0.000 1.122 90 N CA 0.518 53.596 53.050 0.046 0.000 0.845 90 N CB 0.363 38.953 38.487 0.172 0.000 1.004 90 N HN 0.720 nan 8.380 nan 0.000 0.499 91 K N 0.216 120.639 120.400 0.038 0.000 2.123 91 K HA 0.461 4.781 4.320 0.000 0.000 0.259 91 K C -1.266 175.362 176.600 0.047 0.000 0.960 91 K CA -0.951 55.366 56.287 0.050 0.000 0.872 91 K CB 1.836 34.357 32.500 0.035 0.000 1.079 91 K HN 0.080 nan 8.250 nan 0.000 0.440 92 L N 2.044 123.316 121.223 0.082 0.000 2.406 92 L HA 0.413 4.753 4.340 0.000 0.000 0.272 92 L C -1.091 175.836 176.870 0.094 0.000 0.980 92 L CA -0.357 54.536 54.840 0.088 0.000 0.831 92 L CB 1.540 43.672 42.059 0.121 0.000 1.253 92 L HN 0.574 nan 8.230 nan 0.000 0.406 93 R N 5.552 126.088 120.500 0.060 0.000 2.338 93 R HA 0.713 5.053 4.340 0.000 0.000 0.317 93 R C -1.754 174.577 176.300 0.053 0.000 0.968 93 R CA -0.598 55.526 56.100 0.040 0.000 0.849 93 R CB 0.888 31.201 30.300 0.022 0.000 1.128 93 R HN 0.807 nan 8.270 nan 0.000 0.448 94 L N 4.933 126.186 121.223 0.050 0.000 2.343 94 L HA 0.392 4.732 4.340 0.000 0.000 0.278 94 L C -0.364 176.522 176.870 0.026 0.000 0.996 94 L CA -0.706 54.169 54.840 0.059 0.000 0.831 94 L CB 1.949 44.078 42.059 0.117 0.000 1.232 94 L HN 0.554 nan 8.230 nan 0.000 0.413 95 Q N 1.846 121.651 119.800 0.009 0.000 2.271 95 Q HA 0.163 4.503 4.340 0.000 0.000 0.258 95 Q C 0.205 176.180 176.000 -0.042 0.000 0.936 95 Q CA -0.491 55.305 55.803 -0.011 0.000 0.909 95 Q CB 2.731 31.463 28.738 -0.010 0.000 1.253 95 Q HN 0.458 nan 8.270 nan 0.000 0.440 96 Q N 2.420 122.180 119.800 -0.067 0.000 2.187 96 Q HA 0.032 4.372 4.340 0.000 0.000 0.199 96 Q C -0.567 175.322 176.000 -0.186 0.000 0.957 96 Q CA 1.313 57.017 55.803 -0.165 0.000 0.857 96 Q CB 0.459 29.070 28.738 -0.212 0.000 0.929 96 Q HN 0.583 nan 8.270 nan 0.000 0.453 97 L N 0.279 121.443 121.223 -0.098 0.000 2.388 97 L HA 0.516 4.856 4.340 0.000 0.000 0.264 97 L C -1.059 175.791 176.870 -0.033 0.000 0.998 97 L CA -0.757 54.042 54.840 -0.068 0.000 0.817 97 L CB 2.404 44.453 42.059 -0.017 0.000 1.338 97 L HN -0.037 nan 8.230 nan 0.000 0.414 98 I N 2.673 123.226 120.570 -0.028 0.000 2.534 98 I HA 0.287 4.457 4.170 0.000 0.000 0.288 98 I C -0.554 175.559 176.117 -0.008 0.000 1.077 98 I CA -0.609 60.681 61.300 -0.016 0.000 1.051 98 I CB 1.803 39.791 38.000 -0.021 0.000 1.234 98 I HN 0.681 nan 8.210 nan 0.000 0.425 99 N N 5.812 124.512 118.700 0.000 0.000 2.714 99 N HA -0.239 4.501 4.740 0.000 0.000 0.252 99 N C 0.239 175.755 175.510 0.010 0.000 1.014 99 N CA 0.788 53.841 53.050 0.005 0.000 0.735 99 N CB -1.028 37.460 38.487 0.001 0.000 0.924 99 N HN 0.731 nan 8.380 nan 0.000 0.540 100 N N -1.743 116.967 118.700 0.018 0.000 2.741 100 N HA -0.224 4.516 4.740 0.000 0.000 0.251 100 N C -0.628 174.899 175.510 0.028 0.000 1.112 100 N CA 1.081 54.149 53.050 0.030 0.000 0.750 100 N CB -0.824 37.679 38.487 0.028 0.000 1.119 100 N HN 0.698 nan 8.380 nan 0.000 0.561 101 Q N 0.314 120.120 119.800 0.011 0.000 2.322 101 Q HA 0.404 4.744 4.340 0.000 0.000 0.265 101 Q C 0.131 176.116 176.000 -0.025 0.000 0.985 101 Q CA -0.579 55.224 55.803 -0.000 0.000 0.849 101 Q CB 1.911 30.642 28.738 -0.012 0.000 1.274 101 Q HN 0.238 nan 8.270 nan 0.000 0.449 102 L N 4.769 125.977 121.223 -0.024 0.000 2.597 102 L HA -0.039 4.301 4.340 0.000 0.000 0.271 102 L C 0.793 177.587 176.870 -0.128 0.000 1.157 102 L CA 0.089 54.864 54.840 -0.108 0.000 0.928 102 L CB 0.385 42.398 42.059 -0.077 0.000 1.216 102 L HN 0.687 nan 8.230 nan 0.000 0.481 103 V N 0.624 120.446 119.914 -0.152 0.000 3.212 103 V HA 0.058 4.178 4.120 0.000 0.000 0.244 103 V C 1.361 177.368 176.094 -0.146 0.000 1.151 103 V CA 0.495 62.720 62.300 -0.124 0.000 1.119 103 V CB 0.132 31.898 31.823 -0.095 0.000 0.838 103 V HN 0.925 nan 8.190 nan 0.000 0.470 104 S N 2.804 118.391 115.700 -0.188 0.000 3.229 104 S HA -0.103 4.367 4.470 0.000 0.000 0.319 104 S C -1.294 173.253 174.600 -0.089 0.000 0.897 104 S CA 0.382 58.485 58.200 -0.161 0.000 1.333 104 S CB -1.294 61.766 63.200 -0.235 0.000 0.914 104 S HN 0.807 nan 8.310 nan 0.000 0.498 105 P HA 0.113 nan 4.420 nan 0.000 0.265 105 P C -0.213 177.057 177.300 -0.050 0.000 1.193 105 P CA 0.169 63.234 63.100 -0.059 0.000 0.765 105 P CB 0.410 32.094 31.700 -0.026 0.000 0.823 106 R N 2.477 122.898 120.500 -0.131 0.000 2.439 106 R HA 0.506 4.846 4.340 0.000 0.000 0.310 106 R C -0.608 175.455 176.300 -0.396 0.000 0.955 106 R CA -0.749 55.224 56.100 -0.211 0.000 0.853 106 R CB 1.123 31.263 30.300 -0.266 0.000 1.171 106 R HN 0.398 nan 8.270 nan 0.000 0.449 107 V N 1.029 120.703 119.914 -0.400 0.000 3.046 107 V HA 0.711 4.831 4.120 0.000 0.000 0.316 107 V C -1.426 174.326 176.094 -0.570 0.000 1.104 107 V CA -0.935 61.093 62.300 -0.455 0.000 1.006 107 V CB 1.768 33.519 31.823 -0.119 0.000 1.058 107 V HN 0.623 nan 8.190 nan 0.000 0.440 108 Y N 1.189 121.493 120.300 0.006 0.000 2.536 108 Y HA 0.764 5.314 4.550 0.000 0.000 0.347 108 Y C -0.409 175.486 175.900 -0.007 0.000 1.000 108 Y CA -1.381 56.669 58.100 -0.084 0.000 1.051 108 Y CB 1.839 40.163 38.460 -0.226 0.000 1.259 108 Y HN 0.733 nan 8.280 nan 0.000 0.468 109 L N 3.108 124.402 121.223 0.119 0.000 2.276 109 L HA 0.530 4.870 4.340 0.000 0.000 0.286 109 L C -1.061 175.912 176.870 0.172 0.000 1.061 109 L CA -0.061 54.835 54.840 0.092 0.000 0.807 109 L CB 0.199 42.276 42.059 0.030 0.000 1.177 109 L HN 0.569 nan 8.230 nan 0.000 0.429 110 L N 4.029 125.329 121.223 0.128 0.000 2.344 110 L HA 0.455 4.795 4.340 0.000 0.000 0.272 110 L C 0.528 177.441 176.870 0.072 0.000 1.035 110 L CA -0.764 54.140 54.840 0.107 0.000 0.807 110 L CB 1.220 43.259 42.059 -0.033 0.000 1.237 110 L HN 0.604 nan 8.230 nan 0.000 0.442 111 E N 0.600 120.834 120.200 0.056 0.000 2.428 111 E HA -0.086 4.264 4.350 0.000 0.000 0.257 111 E C 0.550 177.207 176.600 0.095 0.000 1.197 111 E CA -0.025 56.405 56.400 0.051 0.000 0.974 111 E CB 0.620 30.341 29.700 0.034 0.000 0.976 111 E HN 0.572 nan 8.360 nan 0.000 0.463 112 E N 1.032 121.291 120.200 0.099 0.000 2.160 112 E HA -0.246 4.104 4.350 0.000 0.000 0.195 112 E C 1.354 178.056 176.600 0.170 0.000 0.991 112 E CA 1.692 58.206 56.400 0.189 0.000 0.810 112 E CB -0.027 29.736 29.700 0.104 0.000 0.742 112 E HN 0.473 nan 8.360 nan 0.000 0.466 113 N N -0.026 118.712 118.700 0.065 0.000 2.494 113 N HA -0.085 4.655 4.740 0.000 0.000 0.182 113 N C 0.210 175.705 175.510 -0.025 0.000 1.076 113 N CA 0.805 53.864 53.050 0.014 0.000 0.908 113 N CB 0.132 38.625 38.487 0.010 0.000 0.967 113 N HN 0.025 nan 8.380 nan 0.000 0.449 114 K N -2.080 118.283 120.400 -0.061 0.000 3.547 114 K HA -0.170 4.150 4.320 0.000 0.000 0.309 114 K C 0.152 176.735 176.600 -0.028 0.000 1.324 114 K CA 1.244 57.433 56.287 -0.164 0.000 0.988 114 K CB -0.752 31.600 32.500 -0.246 0.000 1.261 114 K HN 0.195 nan 8.250 nan 0.000 0.444 115 K N 0.743 121.136 120.400 -0.011 0.000 2.354 115 K HA 0.110 4.430 4.320 0.000 0.000 0.194 115 K C 0.395 176.931 176.600 -0.106 0.000 1.045 115 K CA 0.554 56.830 56.287 -0.018 0.000 1.026 115 K CB 0.501 32.989 32.500 -0.019 0.000 0.866 115 K HN 0.120 nan 8.250 nan 0.000 0.530 116 K N 0.728 121.061 120.400 -0.113 0.000 2.395 116 K HA 0.322 4.642 4.320 0.000 0.000 0.247 116 K C -0.505 176.013 176.600 -0.136 0.000 0.973 116 K CA -0.951 55.248 56.287 -0.146 0.000 0.828 116 K CB 0.804 33.275 32.500 -0.049 0.000 1.272 116 K HN -0.244 nan 8.250 nan 0.000 0.439 117 Y N 1.007 121.302 120.300 -0.009 0.000 2.411 117 Y HA 0.042 4.592 4.550 0.000 0.000 0.333 117 Y C 0.938 176.826 175.900 -0.020 0.000 1.186 117 Y CA -0.310 57.780 58.100 -0.017 0.000 1.381 117 Y CB 0.480 38.916 38.460 -0.039 0.000 1.273 117 Y HN 0.575 nan 8.280 nan 0.000 0.546 118 E N 3.209 123.503 120.200 0.155 0.000 2.081 118 E HA 0.091 4.441 4.350 0.000 0.000 0.270 118 E C -0.962 175.655 176.600 0.028 0.000 1.180 118 E CA -0.200 56.243 56.400 0.071 0.000 0.926 118 E CB -0.034 29.693 29.700 0.045 0.000 1.035 118 E HN 0.282 nan 8.360 nan 0.000 0.418 119 M N 5.107 124.710 119.600 0.005 0.000 2.188 119 M HA 0.197 4.677 4.480 0.000 0.000 0.354 119 M C -0.523 175.600 176.300 -0.295 0.000 1.342 119 M CA -0.068 55.160 55.300 -0.120 0.000 1.117 119 M CB -0.042 32.511 32.600 -0.078 0.000 1.670 119 M HN 0.446 nan 8.290 nan 0.000 0.466 120 L N 4.456 125.469 121.223 -0.349 0.000 2.309 120 L HA 0.414 4.754 4.340 0.000 0.000 0.282 120 L C 0.194 176.730 176.870 -0.558 0.000 1.036 120 L CA -0.636 54.002 54.840 -0.337 0.000 0.806 120 L CB 0.960 42.944 42.059 -0.126 0.000 1.220 120 L HN 0.530 nan 8.230 nan 0.000 0.429 121 H N 5.155 124.223 119.070 -0.003 0.000 2.683 121 H HA 0.253 4.809 4.556 0.000 0.000 0.270 121 H C 0.519 175.839 175.328 -0.014 0.000 1.201 121 H CA -0.314 55.723 56.048 -0.019 0.000 1.277 121 H CB 1.202 30.964 29.762 -0.001 0.000 1.400 121 H HN 0.617 nan 8.280 nan 0.000 0.504 122 L N 0.694 121.890 121.223 -0.046 0.000 2.270 122 L HA 0.012 4.352 4.340 0.000 0.000 0.210 122 L C 0.858 177.750 176.870 0.038 0.000 1.104 122 L CA 0.453 55.264 54.840 -0.048 0.000 0.804 122 L CB -0.149 41.658 42.059 -0.419 0.000 0.937 122 L HN 0.304 nan 8.230 nan 0.000 0.450 123 T N 1.208 115.768 114.554 0.011 0.000 2.849 123 T HA 0.146 4.496 4.350 0.000 0.000 0.289 123 T C 1.258 176.033 174.700 0.125 0.000 1.010 123 T CA 1.019 63.171 62.100 0.086 0.000 1.161 123 T CB 0.485 69.385 68.868 0.054 0.000 0.989 123 T HN 0.626 nan 8.240 nan 0.000 0.523 124 G N 2.858 111.752 108.800 0.156 0.000 2.189 124 G HA2 -0.282 3.678 3.960 0.000 0.000 0.267 124 G HA3 -0.282 3.678 3.960 0.000 0.000 0.267 124 G C 0.396 175.374 174.900 0.130 0.000 0.975 124 G CA 0.664 45.833 45.100 0.115 0.000 0.644 124 G HN 1.190 nan 8.290 nan 0.000 0.537 125 T N -3.129 111.549 114.554 0.206 0.000 2.762 125 T HA 0.756 5.106 4.350 0.000 0.000 0.272 125 T C -0.397 174.459 174.700 0.260 0.000 0.982 125 T CA 0.004 62.223 62.100 0.198 0.000 1.013 125 T CB 2.855 71.843 68.868 0.200 0.000 1.309 125 T HN 0.427 nan 8.240 nan 0.000 0.572 126 E N -0.738 119.589 120.200 0.212 0.000 2.256 126 E HA 0.598 4.948 4.350 0.000 0.000 0.267 126 E C -2.037 174.742 176.600 0.298 0.000 0.892 126 E CA -1.018 55.489 56.400 0.179 0.000 0.775 126 E CB 1.714 31.448 29.700 0.057 0.000 1.207 126 E HN 0.552 nan 8.360 nan 0.000 0.420 127 F N 2.081 122.120 119.950 0.148 0.000 2.562 127 F HA 0.481 5.008 4.527 0.000 0.000 0.319 127 F C -1.251 174.627 175.800 0.130 0.000 1.154 127 F CA -0.278 57.837 58.000 0.192 0.000 0.931 127 F CB 1.964 41.171 39.000 0.344 0.000 1.198 127 F HN 0.317 nan 8.300 nan 0.000 0.444 128 S N 5.765 121.316 115.700 -0.248 0.000 2.536 128 S HA 0.813 5.283 4.470 0.000 0.000 0.287 128 S C -1.427 173.121 174.600 -0.086 0.000 1.101 128 S CA -0.497 57.636 58.200 -0.111 0.000 0.950 128 S CB 1.586 64.704 63.200 -0.137 0.000 1.056 128 S HN 0.551 nan 8.310 nan 0.000 0.481 129 F N -0.395 119.462 119.950 -0.155 0.000 2.662 129 F HA 0.774 5.301 4.527 0.000 0.000 0.312 129 F C -1.387 174.337 175.800 -0.126 0.000 1.113 129 F CA -1.149 56.780 58.000 -0.119 0.000 0.951 129 F CB 0.779 39.763 39.000 -0.026 0.000 1.344 129 F HN 0.241 nan 8.300 nan 0.000 0.462 130 D N 1.448 121.833 120.400 -0.024 0.000 2.192 130 D HA 0.573 5.213 4.640 0.000 0.000 0.246 130 D C -1.086 175.148 176.300 -0.110 0.000 1.042 130 D CA -0.246 53.648 54.000 -0.177 0.000 0.847 130 D CB 2.368 43.119 40.800 -0.081 0.000 1.186 130 D HN 0.641 nan 8.370 nan 0.000 0.461 131 V N 1.304 120.970 119.914 -0.413 0.000 2.962 131 V HA 0.412 4.533 4.120 0.000 0.000 0.313 131 V C -1.229 174.657 176.094 -0.346 0.000 1.099 131 V CA -0.671 61.436 62.300 -0.321 0.000 0.971 131 V CB 2.296 33.906 31.823 -0.356 0.000 1.028 131 V HN 0.422 nan 8.190 nan 0.000 0.430 132 E N 4.900 124.971 120.200 -0.214 0.000 2.173 132 E HA 0.354 4.704 4.350 0.000 0.000 0.249 132 E C 0.246 176.813 176.600 -0.054 0.000 0.923 132 E CA -0.315 56.020 56.400 -0.109 0.000 0.754 132 E CB 1.205 30.859 29.700 -0.077 0.000 1.177 132 E HN 0.597 nan 8.360 nan 0.000 0.430 133 M N 0.993 120.625 119.600 0.054 0.000 2.502 133 M HA 0.012 4.492 4.480 0.000 0.000 0.243 133 M C 1.639 178.010 176.300 0.119 0.000 1.130 133 M CA 0.531 55.926 55.300 0.160 0.000 1.055 133 M CB -0.075 32.769 32.600 0.407 0.000 1.457 133 M HN 0.489 nan 8.290 nan 0.000 0.488 134 E N 1.780 122.027 120.200 0.079 0.000 2.097 134 E HA -0.207 4.143 4.350 0.000 0.000 0.196 134 E C 0.725 177.343 176.600 0.031 0.000 1.000 134 E CA 1.317 57.746 56.400 0.047 0.000 0.804 134 E CB 0.083 29.801 29.700 0.031 0.000 0.740 134 E HN 0.376 nan 8.360 nan 0.000 0.454 135 K N 0.173 120.589 120.400 0.026 0.000 2.706 135 K HA 0.145 4.465 4.320 0.000 0.000 0.217 135 K C -0.261 176.357 176.600 0.029 0.000 1.019 135 K CA 0.058 56.357 56.287 0.021 0.000 1.181 135 K CB 0.010 32.519 32.500 0.015 0.000 0.940 135 K HN 0.051 nan 8.250 nan 0.000 0.491 136 L N 1.699 122.944 121.223 0.037 0.000 2.388 136 L HA 0.366 4.706 4.340 0.000 0.000 0.267 136 L C -2.445 174.436 176.870 0.018 0.000 0.995 136 L CA -2.329 52.535 54.840 0.040 0.000 0.864 136 L CB 1.351 43.449 42.059 0.065 0.000 1.216 136 L HN -0.085 nan 8.230 nan 0.000 0.430 137 P HA 0.121 nan 4.420 nan 0.000 0.277 137 P C -0.089 177.181 177.300 -0.049 0.000 1.276 137 P CA -0.666 62.418 63.100 -0.027 0.000 0.788 137 P CB 0.523 32.202 31.700 -0.035 0.000 1.114 138 c N -0.580 117.978 118.600 -0.071 0.000 2.692 138 c HA 0.332 4.902 4.570 0.000 0.000 0.409 138 c C 2.123 176.144 174.090 -0.115 0.000 1.284 138 c CA 2.050 58.322 56.329 -0.095 0.000 1.909 138 c CB -1.357 41.099 42.510 -0.090 0.000 2.713 138 c HN 0.984 nan 8.230 nan 0.000 0.649 139 G N 1.743 110.455 108.800 -0.147 0.000 2.363 139 G HA2 -0.203 3.757 3.960 0.000 0.000 0.238 139 G HA3 -0.203 3.757 3.960 0.000 0.000 0.238 139 G C 0.140 174.948 174.900 -0.154 0.000 1.062 139 G CA 0.393 45.401 45.100 -0.152 0.000 0.629 139 G HN 0.553 nan 8.290 nan 0.000 0.514 140 M N 0.525 120.055 119.600 -0.116 0.000 2.227 140 M HA 0.580 5.060 4.480 0.000 0.000 0.316 140 M C 0.140 176.295 176.300 -0.242 0.000 1.144 140 M CA -0.873 54.368 55.300 -0.097 0.000 1.121 140 M CB 1.039 33.639 32.600 -0.001 0.000 1.440 140 M HN 0.295 nan 8.290 nan 0.000 0.473 141 N N 0.231 118.751 118.700 -0.301 0.000 2.572 141 N HA 0.392 5.132 4.740 0.000 0.000 0.287 141 N C -1.339 174.156 175.510 -0.024 0.000 1.136 141 N CA -0.141 52.726 53.050 -0.305 0.000 0.900 141 N CB 1.455 39.509 38.487 -0.722 0.000 1.484 141 N HN 0.764 nan 8.380 nan 0.000 0.526 142 G N 1.554 110.463 108.800 0.182 0.000 2.428 142 G HA2 0.648 4.608 3.960 0.000 0.000 0.320 142 G HA3 0.648 4.608 3.960 0.000 0.000 0.320 142 G C -0.560 174.753 174.900 0.688 0.000 1.098 142 G CA -0.411 44.929 45.100 0.399 0.000 0.984 142 G HN 0.599 nan 8.290 nan 0.000 0.444 143 A N 3.005 126.252 122.820 0.713 0.000 2.304 143 A HA 0.748 5.068 4.320 0.000 0.000 0.323 143 A C -0.583 177.314 177.584 0.522 0.000 1.195 143 A CA -0.670 51.767 52.037 0.666 0.000 0.826 143 A CB 1.318 20.665 19.000 0.579 0.000 1.184 143 A HN 0.952 nan 8.150 nan 0.000 0.496 144 L N 4.164 125.610 121.223 0.372 0.000 2.345 144 L HA 0.767 5.107 4.340 0.000 0.000 0.274 144 L C -1.393 175.572 176.870 0.159 0.000 0.999 144 L CA -0.636 54.119 54.840 -0.142 0.000 0.849 144 L CB 0.772 42.309 42.059 -0.870 0.000 1.220 144 L HN 0.853 nan 8.230 nan 0.000 0.422 145 Y N 3.295 123.548 120.300 -0.080 0.000 2.689 145 Y HA 0.800 5.350 4.550 0.000 0.000 0.333 145 Y C -2.023 173.827 175.900 -0.083 0.000 1.190 145 Y CA -1.818 56.260 58.100 -0.036 0.000 1.063 145 Y CB 1.128 39.638 38.460 0.083 0.000 1.294 145 Y HN 0.325 nan 8.280 nan 0.000 0.466 146 L N 1.578 122.772 121.223 -0.048 0.000 2.362 146 L HA 0.781 5.121 4.340 0.000 0.000 0.271 146 L C -0.337 176.498 176.870 -0.057 0.000 1.002 146 L CA -0.524 54.209 54.840 -0.178 0.000 0.818 146 L CB 2.297 44.226 42.059 -0.218 0.000 1.298 146 L HN 0.725 nan 8.230 nan 0.000 0.420 147 S N 0.244 115.853 115.700 -0.152 0.000 2.526 147 S HA 0.311 4.781 4.470 0.000 0.000 0.293 147 S C -0.473 174.017 174.600 -0.183 0.000 1.092 147 S CA -0.613 57.499 58.200 -0.146 0.000 0.980 147 S CB 1.773 64.840 63.200 -0.222 0.000 1.048 147 S HN 0.606 nan 8.310 nan 0.000 0.483 148 E N 3.348 123.459 120.200 -0.148 0.000 2.110 148 E HA 0.184 4.534 4.350 0.000 0.000 0.300 148 E C -0.654 175.874 176.600 -0.121 0.000 1.278 148 E CA -0.074 56.252 56.400 -0.123 0.000 1.365 148 E CB 0.026 29.676 29.700 -0.084 0.000 1.283 148 E HN 0.515 nan 8.360 nan 0.000 0.490 149 M N 3.358 122.863 119.600 -0.159 0.000 2.250 149 M HA 0.255 4.735 4.480 0.000 0.000 0.344 149 M C -2.011 174.275 176.300 -0.023 0.000 1.150 149 M CA -1.930 53.287 55.300 -0.138 0.000 1.147 149 M CB 0.830 33.265 32.600 -0.274 0.000 1.498 149 M HN 0.149 nan 8.290 nan 0.000 0.461 150 P HA -0.112 nan 4.420 nan 0.000 0.262 150 P C -0.431 176.955 177.300 0.143 0.000 1.182 150 P CA 0.403 63.541 63.100 0.062 0.000 0.761 150 P CB 0.508 32.239 31.700 0.051 0.000 0.795 151 Q N 2.578 122.443 119.800 0.107 0.000 2.170 151 Q HA -0.199 4.141 4.340 0.000 0.000 0.203 151 Q C 1.033 177.008 176.000 -0.043 0.000 0.976 151 Q CA 1.835 57.706 55.803 0.114 0.000 0.858 151 Q CB -0.009 28.763 28.738 0.057 0.000 0.907 151 Q HN 0.514 nan 8.270 nan 0.000 0.433 152 D N -2.249 118.125 120.400 -0.044 0.000 2.363 152 D HA 0.091 4.731 4.640 0.000 0.000 0.214 152 D C 0.944 177.190 176.300 -0.090 0.000 1.093 152 D CA 0.662 54.602 54.000 -0.100 0.000 0.837 152 D CB 0.204 40.977 40.800 -0.044 0.000 0.948 152 D HN 0.362 nan 8.370 nan 0.000 0.507 153 G N -0.177 108.609 108.800 -0.023 0.000 2.162 153 G HA2 -0.159 3.802 3.960 0.000 0.000 0.260 153 G HA3 -0.159 3.802 3.960 0.000 0.000 0.260 153 G C 1.143 176.084 174.900 0.070 0.000 0.976 153 G CA 0.419 45.562 45.100 0.073 0.000 0.655 153 G HN 1.427 nan 8.290 nan 0.000 0.533 154 G N -0.925 107.901 108.800 0.043 0.000 2.184 154 G HA2 -0.233 3.727 3.960 0.000 0.000 0.206 154 G HA3 -0.233 3.727 3.960 0.000 0.000 0.206 154 G C 0.967 175.882 174.900 0.025 0.000 0.995 154 G CA 1.079 46.202 45.100 0.038 0.000 0.651 154 G HN 0.830 nan 8.290 nan 0.000 0.511 155 K N 0.900 121.310 120.400 0.016 0.000 2.074 155 K HA -0.114 4.206 4.320 0.000 0.000 0.209 155 K C 2.712 179.316 176.600 0.007 0.000 1.048 155 K CA 1.943 58.236 56.287 0.010 0.000 0.926 155 K CB -0.206 32.293 32.500 -0.001 0.000 0.713 155 K HN 0.638 nan 8.250 nan 0.000 0.444 156 S N -0.211 115.491 115.700 0.004 0.000 2.607 156 S HA -0.050 4.420 4.470 0.000 0.000 0.224 156 S C 1.532 176.134 174.600 0.003 0.000 0.969 156 S CA 1.146 59.347 58.200 0.001 0.000 0.927 156 S CB -0.169 63.031 63.200 -0.000 0.000 0.772 156 S HN 0.402 nan 8.310 nan 0.000 0.533 157 T N -2.006 112.552 114.554 0.006 0.000 3.057 157 T HA 0.308 4.658 4.350 0.000 0.000 0.254 157 T C 0.599 175.300 174.700 0.002 0.000 1.094 157 T CA 0.395 62.496 62.100 0.003 0.000 1.088 157 T CB -0.050 68.820 68.868 0.004 0.000 0.934 157 T HN 0.382 nan 8.240 nan 0.000 0.497 158 S N -0.742 114.962 115.700 0.006 0.000 2.565 158 S HA 0.549 5.019 4.470 0.000 0.000 0.269 158 S C 0.193 174.797 174.600 0.006 0.000 1.153 158 S CA -0.765 57.439 58.200 0.006 0.000 0.835 158 S CB 1.902 65.108 63.200 0.011 0.000 1.122 158 S HN 0.125 nan 8.310 nan 0.000 0.462 159 R N 1.904 122.406 120.500 0.004 0.000 2.115 159 R HA 0.210 4.550 4.340 0.000 0.000 0.226 159 R C 1.155 177.459 176.300 0.006 0.000 1.100 159 R CA 1.957 58.058 56.100 0.002 0.000 0.980 159 R CB -0.410 29.890 30.300 -0.000 0.000 0.875 159 R HN 0.644 nan 8.270 nan 0.000 0.445 160 N N -0.372 118.335 118.700 0.012 0.000 2.422 160 N HA -0.045 4.695 4.740 0.000 0.000 0.181 160 N C -0.234 175.293 175.510 0.029 0.000 1.080 160 N CA 0.446 53.508 53.050 0.020 0.000 0.893 160 N CB 0.231 38.734 38.487 0.025 0.000 0.973 160 N HN 0.066 nan 8.380 nan 0.000 0.456 161 S N 0.610 116.327 115.700 0.029 0.000 2.430 161 S HA 0.219 4.689 4.470 0.000 0.000 0.282 161 S C 0.885 175.497 174.600 0.020 0.000 1.186 161 S CA -0.221 58.000 58.200 0.035 0.000 1.060 161 S CB 0.615 63.836 63.200 0.035 0.000 0.966 161 S HN 0.066 nan 8.310 nan 0.000 0.501 162 K N 3.505 123.913 120.400 0.013 0.000 2.436 162 K HA 0.352 4.672 4.320 0.000 0.000 0.198 162 K C 2.160 178.773 176.600 0.023 0.000 1.174 162 K CA 0.626 56.915 56.287 0.004 0.000 0.951 162 K CB -0.031 32.457 32.500 -0.019 0.000 1.040 162 K HN 0.609 nan 8.250 nan 0.000 0.536 163 A N 1.597 124.426 122.820 0.015 0.000 1.851 163 A HA 0.125 4.445 4.320 0.000 0.000 0.216 163 A C 1.201 178.897 177.584 0.187 0.000 1.195 163 A CA 1.844 53.926 52.037 0.074 0.000 0.622 163 A CB -1.173 17.824 19.000 -0.005 0.000 0.831 163 A HN 0.394 nan 8.150 nan 0.000 0.444 164 G N -3.245 105.615 108.800 0.100 0.000 2.828 164 G HA2 0.197 4.157 3.960 0.000 0.000 0.463 164 G HA3 0.197 4.157 3.960 0.000 0.000 0.463 164 G C 0.892 175.801 174.900 0.015 0.000 1.394 164 G CA 0.626 45.757 45.100 0.051 0.000 0.862 164 G HN 1.565 nan 8.290 nan 0.000 0.540 165 A N -0.943 121.751 122.820 -0.208 0.000 1.940 165 A HA 0.021 4.341 4.320 0.000 0.000 0.219 165 A C 2.100 179.560 177.584 -0.206 0.000 1.176 165 A CA 2.623 54.300 52.037 -0.601 0.000 0.631 165 A CB -0.573 17.765 19.000 -1.104 0.000 0.814 165 A HN 1.660 nan 8.150 nan 0.000 0.446 166 Y N -1.260 118.914 120.300 -0.211 0.000 2.241 166 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 166 Y C 1.216 177.006 175.900 -0.182 0.000 1.166 166 Y CA 2.035 60.015 58.100 -0.200 0.000 1.203 166 Y CB -0.158 38.139 38.460 -0.272 0.000 0.977 166 Y HN 0.408 nan 8.280 nan 0.000 0.529 167 Y N -0.691 119.723 120.300 0.190 0.000 2.636 167 Y HA 0.362 4.912 4.550 0.000 0.000 0.260 167 Y C 1.317 177.190 175.900 -0.045 0.000 1.177 167 Y CA -0.118 57.951 58.100 -0.052 0.000 1.209 167 Y CB 0.698 39.034 38.460 -0.206 0.000 1.166 167 Y HN 0.106 nan 8.280 nan 0.000 0.531 168 G N 0.428 109.430 108.800 0.337 0.000 2.182 168 G HA2 -0.129 3.831 3.960 0.000 0.000 0.248 168 G HA3 -0.129 3.831 3.960 0.000 0.000 0.248 168 G C 0.303 175.460 174.900 0.428 0.000 1.042 168 G CA 0.059 45.475 45.100 0.526 0.000 0.775 168 G HN 0.628 nan 8.290 nan 0.000 0.501 169 A N -0.957 122.045 122.820 0.302 0.000 2.246 169 A HA 0.935 5.255 4.320 0.000 0.000 0.291 169 A C 1.845 179.565 177.584 0.225 0.000 1.103 169 A CA 0.839 53.002 52.037 0.211 0.000 0.844 169 A CB 0.553 19.628 19.000 0.124 0.000 1.136 169 A HN 2.299 nan 8.150 nan 0.000 0.500 170 G N -1.972 106.931 108.800 0.171 0.000 2.149 170 G HA2 -0.222 3.738 3.960 0.000 0.000 0.235 170 G HA3 -0.222 3.738 3.960 0.000 0.000 0.235 170 G C -0.062 174.871 174.900 0.055 0.000 1.018 170 G CA 0.501 45.674 45.100 0.123 0.000 0.728 170 G HN 1.432 nan 8.290 nan 0.000 0.508 171 Y N 0.728 121.013 120.300 -0.025 0.000 2.379 171 Y HA 0.477 5.027 4.550 0.000 0.000 0.337 171 Y C 1.051 176.954 175.900 0.005 0.000 1.238 171 Y CA -0.002 58.053 58.100 -0.074 0.000 1.405 171 Y CB 0.684 39.187 38.460 0.072 0.000 1.310 171 Y HN 0.953 nan 8.280 nan 0.000 0.569 172 c N 2.539 120.508 118.600 -1.051 0.000 3.295 172 c HA 0.872 5.442 4.570 0.000 0.000 0.341 172 c C -1.484 172.099 174.090 -0.845 0.000 1.418 172 c CA -0.483 55.463 56.329 -0.639 0.000 1.240 172 c CB 1.272 43.608 42.510 -0.290 0.000 1.562 172 c HN 1.000 nan 8.230 nan 0.000 0.457 173 D N -1.212 118.961 120.400 -0.379 0.000 2.865 173 D HA 0.542 5.182 4.640 0.000 0.000 0.343 173 D C 0.188 176.363 176.300 -0.209 0.000 1.372 173 D CA -0.022 53.829 54.000 -0.249 0.000 0.862 173 D CB 0.800 41.540 40.800 -0.100 0.000 1.425 173 D HN 1.150 nan 8.370 nan 0.000 0.501 174 A N -0.880 121.803 122.820 -0.229 0.000 2.235 174 A HA -0.023 4.297 4.320 0.000 0.000 0.208 174 A C 1.336 178.768 177.584 -0.253 0.000 1.172 174 A CA 0.765 52.678 52.037 -0.208 0.000 0.786 174 A CB -0.531 18.360 19.000 -0.183 0.000 0.804 174 A HN 0.341 nan 8.150 nan 0.000 0.479 175 Q N -1.943 117.630 119.800 -0.378 0.000 2.331 175 Q HA 0.026 4.366 4.340 0.000 0.000 0.203 175 Q C 0.808 176.498 176.000 -0.517 0.000 0.944 175 Q CA 0.664 56.118 55.803 -0.581 0.000 0.892 175 Q CB -0.656 27.382 28.738 -1.166 0.000 0.983 175 Q HN 0.653 nan 8.270 nan 0.000 0.482 176 c N 1.228 119.622 118.600 -0.343 0.000 4.529 176 c HA -0.190 4.380 4.570 0.000 0.000 0.296 176 c C -0.310 173.701 174.090 -0.132 0.000 1.353 176 c CA -0.614 55.611 56.329 -0.173 0.000 2.011 176 c CB -2.934 39.511 42.510 -0.108 0.000 1.235 176 c HN 0.310 nan 8.230 nan 0.000 0.784 177 Y N -0.647 119.624 120.300 -0.048 0.000 2.397 177 Y HA 0.366 4.916 4.550 0.000 0.000 0.335 177 Y C 0.840 176.600 175.900 -0.234 0.000 1.213 177 Y CA -0.080 57.919 58.100 -0.168 0.000 1.391 177 Y CB 0.360 38.707 38.460 -0.189 0.000 1.293 177 Y HN 0.148 nan 8.280 nan 0.000 0.557 178 V N 3.926 123.748 119.914 -0.153 0.000 2.421 178 V HA 0.154 4.274 4.120 0.000 0.000 0.271 178 V C 0.217 176.140 176.094 -0.285 0.000 1.031 178 V CA -0.232 61.955 62.300 -0.189 0.000 1.032 178 V CB -0.466 31.246 31.823 -0.185 0.000 1.009 178 V HN 0.896 nan 8.190 nan 0.000 0.477 179 T N 4.099 118.565 114.554 -0.147 0.000 2.885 179 T HA 0.462 4.812 4.350 0.000 0.000 0.285 179 T C -1.737 172.933 174.700 -0.050 0.000 1.019 179 T CA -2.205 59.841 62.100 -0.090 0.000 1.010 179 T CB 2.125 71.036 68.868 0.073 0.000 1.022 179 T HN 0.355 nan 8.240 nan 0.000 0.466 180 P HA -0.015 nan 4.420 nan 0.000 0.218 180 P C -0.241 176.814 177.300 -0.409 0.000 1.146 180 P CA 0.956 63.941 63.100 -0.191 0.000 0.813 180 P CB -0.076 31.554 31.700 -0.115 0.000 0.778 181 F N -0.388 119.579 119.950 0.029 0.000 2.520 181 F HA 0.405 4.932 4.527 0.000 0.000 0.322 181 F C 0.355 176.177 175.800 0.038 0.000 1.103 181 F CA -1.311 56.709 58.000 0.033 0.000 0.926 181 F CB 1.270 40.300 39.000 0.050 0.000 1.154 181 F HN -0.371 nan 8.300 nan 0.000 0.453 182 I N 1.972 122.641 120.570 0.164 0.000 2.465 182 I HA 0.418 4.588 4.170 0.000 0.000 0.291 182 I C 0.055 176.238 176.117 0.109 0.000 1.014 182 I CA -1.078 60.283 61.300 0.102 0.000 1.093 182 I CB 1.261 39.276 38.000 0.025 0.000 1.267 182 I HN 0.541 nan 8.210 nan 0.000 0.431 183 N N 4.286 123.041 118.700 0.093 0.000 2.696 183 N HA -0.222 4.518 4.740 0.000 0.000 0.249 183 N C 1.088 176.657 175.510 0.098 0.000 1.090 183 N CA 1.450 54.547 53.050 0.079 0.000 0.716 183 N CB -0.798 37.716 38.487 0.045 0.000 1.020 183 N HN 1.379 nan 8.380 nan 0.000 0.548 184 G N -2.320 106.560 108.800 0.134 0.000 2.143 184 G HA2 -0.232 3.728 3.960 0.000 0.000 0.248 184 G HA3 -0.232 3.728 3.960 0.000 0.000 0.248 184 G C 0.060 175.066 174.900 0.176 0.000 0.991 184 G CA 0.881 46.050 45.100 0.115 0.000 0.689 184 G HN 1.343 nan 8.290 nan 0.000 0.522 185 V N -2.753 117.313 119.914 0.253 0.000 2.925 185 V HA 0.950 5.070 4.120 0.000 0.000 0.311 185 V C 0.713 176.934 176.094 0.213 0.000 1.104 185 V CA -0.295 62.147 62.300 0.237 0.000 0.954 185 V CB 1.577 33.458 31.823 0.096 0.000 1.022 185 V HN 1.533 nan 8.190 nan 0.000 0.427 186 G N 1.527 110.354 108.800 0.046 0.000 2.321 186 G HA2 0.115 4.075 3.960 0.000 0.000 0.237 186 G HA3 0.115 4.075 3.960 0.000 0.000 0.237 186 G C 0.162 174.928 174.900 -0.223 0.000 1.282 186 G CA 0.124 44.997 45.100 -0.378 0.000 0.886 186 G HN 1.106 nan 8.290 nan 0.000 0.528 187 N N 2.470 121.001 118.700 -0.282 0.000 3.298 187 N HA 0.038 4.778 4.740 0.000 0.000 0.292 187 N C 1.739 177.159 175.510 -0.150 0.000 1.271 187 N CA -0.742 52.210 53.050 -0.163 0.000 1.184 187 N CB -0.090 38.316 38.487 -0.135 0.000 1.452 187 N HN 0.335 nan 8.380 nan 0.000 0.534 188 I N 0.432 120.924 120.570 -0.129 0.000 2.194 188 I HA -0.264 3.906 4.170 0.000 0.000 0.246 188 I C 1.609 177.675 176.117 -0.084 0.000 1.093 188 I CA 1.214 62.452 61.300 -0.103 0.000 1.355 188 I CB -0.568 37.384 38.000 -0.079 0.000 1.046 188 I HN 0.350 nan 8.210 nan 0.000 0.413 189 K N 0.621 120.974 120.400 -0.079 0.000 2.439 189 K HA 0.081 4.401 4.320 0.000 0.000 0.197 189 K C 1.014 177.571 176.600 -0.072 0.000 1.041 189 K CA 0.643 56.888 56.287 -0.069 0.000 0.970 189 K CB -0.253 32.206 32.500 -0.069 0.000 0.773 189 K HN 0.505 nan 8.250 nan 0.000 0.479 190 G N 2.031 110.781 108.800 -0.084 0.000 2.333 190 G HA2 -0.303 3.657 3.960 0.000 0.000 0.296 190 G HA3 -0.303 3.657 3.960 0.000 0.000 0.296 190 G C -0.554 174.301 174.900 -0.075 0.000 1.059 190 G CA 0.034 45.083 45.100 -0.084 0.000 1.050 190 G HN 0.325 nan 8.290 nan 0.000 0.508 191 Q N -0.639 119.116 119.800 -0.076 0.000 2.260 191 Q HA 0.561 4.901 4.340 0.000 0.000 0.238 191 Q C 1.033 176.997 176.000 -0.059 0.000 0.948 191 Q CA -0.136 55.626 55.803 -0.068 0.000 0.895 191 Q CB 1.152 29.839 28.738 -0.086 0.000 1.218 191 Q HN 0.517 nan 8.270 nan 0.000 0.470 192 G N -0.104 108.671 108.800 -0.041 0.000 2.415 192 G HA2 0.351 4.311 3.960 0.000 0.000 0.269 192 G HA3 0.351 4.311 3.960 0.000 0.000 0.269 192 G C -0.562 174.326 174.900 -0.020 0.000 1.209 192 G CA -0.490 44.591 45.100 -0.032 0.000 0.835 192 G HN 0.374 nan 8.290 nan 0.000 0.534 193 V N 2.170 122.076 119.914 -0.014 0.000 2.284 193 V HA 0.155 4.275 4.120 0.000 0.000 0.260 193 V C 0.332 176.407 176.094 -0.032 0.000 1.084 193 V CA -0.843 61.451 62.300 -0.010 0.000 0.894 193 V CB -0.618 31.216 31.823 0.020 0.000 1.119 193 V HN 0.780 nan 8.190 nan 0.000 0.484 194 c N 3.503 122.101 118.600 -0.004 0.000 2.347 194 c HA 0.920 5.490 4.570 0.000 0.000 0.366 194 c C 0.530 174.592 174.090 -0.047 0.000 1.241 194 c CA -0.769 55.542 56.329 -0.029 0.000 2.360 194 c CB 0.738 43.262 42.510 0.023 0.000 2.290 194 c HN 1.116 nan 8.230 nan 0.000 0.587 195 c N 0.243 118.794 118.600 -0.081 0.000 2.925 195 c HA 0.268 4.838 4.570 0.000 0.000 0.364 195 c C -1.119 172.918 174.090 -0.088 0.000 1.118 195 c CA -1.039 55.240 56.329 -0.084 0.000 1.075 195 c CB -0.653 41.791 42.510 -0.108 0.000 1.398 195 c HN 0.924 nan 8.230 nan 0.000 0.543 196 N N 1.914 120.574 118.700 -0.066 0.000 2.294 196 N HA 0.171 4.911 4.740 0.000 0.000 0.248 196 N C -0.255 175.236 175.510 -0.032 0.000 1.242 196 N CA 1.258 54.283 53.050 -0.041 0.000 0.848 196 N CB 0.561 39.023 38.487 -0.042 0.000 1.084 196 N HN 0.864 nan 8.380 nan 0.000 0.457 197 E N 1.949 122.164 120.200 0.025 0.000 2.308 197 E HA 0.262 4.612 4.350 0.000 0.000 0.275 197 E C -1.739 174.948 176.600 0.144 0.000 0.890 197 E CA -0.722 55.712 56.400 0.056 0.000 0.754 197 E CB 1.321 31.017 29.700 -0.006 0.000 1.207 197 E HN 0.246 nan 8.360 nan 0.000 0.426 198 L N 4.418 125.715 121.223 0.123 0.000 2.295 198 L HA 0.423 4.763 4.340 0.000 0.000 0.281 198 L C -1.323 175.674 176.870 0.212 0.000 1.018 198 L CA -0.381 54.537 54.840 0.131 0.000 0.841 198 L CB 1.264 43.306 42.059 -0.028 0.000 1.218 198 L HN 0.427 nan 8.230 nan 0.000 0.424 199 D N 6.261 126.829 120.400 0.280 0.000 2.453 199 D HA 0.212 4.852 4.640 0.000 0.000 0.223 199 D C 1.443 177.917 176.300 0.290 0.000 1.183 199 D CA 0.207 54.386 54.000 0.299 0.000 0.933 199 D CB 1.044 42.033 40.800 0.315 0.000 1.038 199 D HN 0.564 nan 8.370 nan 0.000 0.513 200 I N 0.412 121.158 120.570 0.293 0.000 2.202 200 I HA -0.069 4.101 4.170 0.000 0.000 0.242 200 I C 0.957 177.407 176.117 0.556 0.000 1.091 200 I CA 0.827 62.344 61.300 0.361 0.000 1.368 200 I CB 0.373 38.527 38.000 0.255 0.000 1.058 200 I HN 0.320 nan 8.210 nan 0.000 0.410 201 W N 2.381 123.871 121.300 0.316 0.000 2.687 201 W HA 0.404 5.064 4.660 0.000 0.000 0.328 201 W C -1.310 175.456 176.519 0.411 0.000 1.012 201 W CA -0.483 57.113 57.345 0.419 0.000 1.262 201 W CB 1.474 31.265 29.460 0.552 0.000 1.331 201 W HN -0.047 nan 8.180 nan 0.000 0.433 202 E N 4.157 124.335 120.200 -0.035 0.000 2.255 202 E HA 0.650 5.000 4.350 0.000 0.000 0.256 202 E C -0.712 175.756 176.600 -0.220 0.000 0.887 202 E CA -0.307 56.139 56.400 0.075 0.000 0.782 202 E CB 1.973 31.908 29.700 0.391 0.000 1.214 202 E HN 0.427 nan 8.360 nan 0.000 0.417 203 A N 3.295 125.973 122.820 -0.238 0.000 2.599 203 A HA 0.711 5.031 4.320 0.000 0.000 0.290 203 A C -1.469 176.107 177.584 -0.014 0.000 1.101 203 A CA -0.917 50.971 52.037 -0.248 0.000 0.674 203 A CB 1.563 20.171 19.000 -0.653 0.000 1.277 203 A HN 0.657 nan 8.150 nan 0.000 0.419 204 N N -1.767 116.963 118.700 0.050 0.000 2.902 204 N HA 0.425 5.165 4.740 0.000 0.000 0.268 204 N C 0.376 176.014 175.510 0.214 0.000 1.450 204 N CA 0.034 53.142 53.050 0.096 0.000 0.819 204 N CB 0.714 39.189 38.487 -0.020 0.000 1.540 204 N HN 0.739 nan 8.380 nan 0.000 0.545 205 S N -1.480 114.293 115.700 0.121 0.000 2.555 205 S HA 0.027 4.497 4.470 0.000 0.000 0.230 205 S C 0.769 175.273 174.600 -0.159 0.000 0.978 205 S CA 0.211 58.433 58.200 0.036 0.000 0.934 205 S CB -0.329 62.862 63.200 -0.015 0.000 0.766 205 S HN 0.501 nan 8.310 nan 0.000 0.533 206 R N 1.207 121.671 120.500 -0.059 0.000 2.335 206 R HA 0.593 4.933 4.340 0.000 0.000 0.210 206 R C 0.366 176.671 176.300 0.007 0.000 0.892 206 R CA 0.590 56.619 56.100 -0.118 0.000 1.048 206 R CB -0.174 30.073 30.300 -0.089 0.000 1.067 206 R HN 0.476 nan 8.270 nan 0.000 0.524 207 A N 0.134 123.073 122.820 0.198 0.000 2.594 207 A HA 0.610 4.930 4.320 0.000 0.000 0.296 207 A C -1.010 176.631 177.584 0.095 0.000 1.056 207 A CA -0.515 51.648 52.037 0.210 0.000 0.693 207 A CB 1.289 20.309 19.000 0.033 0.000 1.278 207 A HN 0.023 nan 8.150 nan 0.000 0.408 208 T N 0.505 115.020 114.554 -0.065 0.000 2.908 208 T HA 0.760 5.110 4.350 0.000 0.000 0.290 208 T C -0.953 173.748 174.700 0.003 0.000 1.034 208 T CA -0.324 61.583 62.100 -0.321 0.000 1.010 208 T CB 1.452 69.892 68.868 -0.713 0.000 1.068 208 T HN 0.837 nan 8.240 nan 0.000 0.481 209 H N 0.062 119.059 119.070 -0.121 0.000 2.865 209 H HA 0.665 5.221 4.556 0.000 0.000 0.362 209 H C -1.454 173.966 175.328 0.154 0.000 1.114 209 H CA -0.652 55.460 56.048 0.106 0.000 1.208 209 H CB 0.868 30.781 29.762 0.251 0.000 1.727 209 H HN 0.531 nan 8.280 nan 0.000 0.534 210 I N 3.266 123.789 120.570 -0.080 0.000 2.441 210 I HA 0.705 4.875 4.170 0.000 0.000 0.295 210 I C -0.776 175.268 176.117 -0.123 0.000 0.994 210 I CA -0.700 60.617 61.300 0.027 0.000 1.144 210 I CB 1.907 39.957 38.000 0.083 0.000 1.314 210 I HN 0.756 nan 8.210 nan 0.000 0.445 211 A N 7.129 129.973 122.820 0.041 0.000 2.512 211 A HA 0.541 4.861 4.320 0.000 0.000 0.290 211 A C -2.977 174.635 177.584 0.047 0.000 1.041 211 A CA -1.016 51.002 52.037 -0.032 0.000 0.911 211 A CB 0.852 19.809 19.000 -0.071 0.000 1.407 211 A HN 0.318 nan 8.150 nan 0.000 0.398 212 P HA 0.290 nan 4.420 nan 0.000 0.276 212 P C -0.942 176.433 177.300 0.125 0.000 1.243 212 P CA 0.472 63.665 63.100 0.155 0.000 0.768 212 P CB 0.247 32.102 31.700 0.257 0.000 0.856 213 H N 4.430 123.593 119.070 0.156 0.000 2.736 213 H HA 0.261 4.817 4.556 0.000 0.000 0.271 213 H C -2.216 173.147 175.328 0.058 0.000 1.184 213 H CA -2.026 54.098 56.048 0.128 0.000 1.378 213 H CB 1.384 31.177 29.762 0.052 0.000 1.428 213 H HN 0.339 nan 8.280 nan 0.000 0.500 214 P HA 0.108 nan 4.420 nan 0.000 0.275 214 P C -0.165 177.121 177.300 -0.024 0.000 1.228 214 P CA -0.208 62.885 63.100 -0.011 0.000 0.786 214 P CB 1.094 32.693 31.700 -0.167 0.000 0.927 215 c N 1.271 119.838 118.600 -0.056 0.000 2.707 215 c HA 0.347 4.917 4.570 0.000 0.000 0.313 215 c C 1.943 175.967 174.090 -0.110 0.000 1.209 215 c CA -0.133 56.146 56.329 -0.083 0.000 1.635 215 c CB 1.420 43.875 42.510 -0.092 0.000 2.206 215 c HN 0.659 nan 8.230 nan 0.000 0.485 216 S N 0.155 115.775 115.700 -0.135 0.000 2.562 216 S HA 0.060 4.531 4.470 0.000 0.000 0.221 216 S C 0.262 174.755 174.600 -0.178 0.000 0.975 216 S CA 0.576 58.691 58.200 -0.142 0.000 0.918 216 S CB -0.193 62.924 63.200 -0.138 0.000 0.772 216 S HN 0.702 nan 8.310 nan 0.000 0.531 217 K N 2.691 122.952 120.400 -0.232 0.000 2.244 217 K HA 0.557 4.877 4.320 0.000 0.000 0.260 217 K C -3.122 173.404 176.600 -0.122 0.000 0.951 217 K CA -2.719 53.420 56.287 -0.246 0.000 0.826 217 K CB 1.099 33.271 32.500 -0.547 0.000 1.108 217 K HN 0.075 nan 8.250 nan 0.000 0.433 218 P HA 0.148 nan 4.420 nan 0.000 0.271 218 P C 0.535 177.837 177.300 0.003 0.000 1.218 218 P CA 0.276 63.359 63.100 -0.028 0.000 0.780 218 P CB 0.512 32.204 31.700 -0.013 0.000 0.901 219 G N 1.540 110.336 108.800 -0.006 0.000 2.682 219 G HA2 -0.277 3.683 3.960 0.000 0.000 0.256 219 G HA3 -0.277 3.683 3.960 0.000 0.000 0.256 219 G C -0.630 174.280 174.900 0.017 0.000 1.333 219 G CA -0.372 44.728 45.100 0.001 0.000 0.904 219 G HN 0.728 nan 8.290 nan 0.000 0.569 220 L N 0.244 121.476 121.223 0.015 0.000 2.410 220 L HA 0.605 4.945 4.340 0.000 0.000 0.273 220 L C -0.253 176.673 176.870 0.093 0.000 1.144 220 L CA -0.705 54.148 54.840 0.021 0.000 0.863 220 L CB 0.356 42.408 42.059 -0.012 0.000 1.140 220 L HN 0.696 nan 8.230 nan 0.000 0.463 221 Y N 3.961 124.228 120.300 -0.054 0.000 2.373 221 Y HA 0.492 5.042 4.550 0.000 0.000 0.336 221 Y C 0.307 176.180 175.900 -0.045 0.000 0.979 221 Y CA -0.946 57.127 58.100 -0.044 0.000 1.080 221 Y CB 1.764 40.197 38.460 -0.045 0.000 1.190 221 Y HN 0.581 nan 8.280 nan 0.000 0.446 222 G N 5.536 114.120 108.800 -0.361 0.000 2.508 222 G HA2 0.337 4.297 3.960 0.000 0.000 0.301 222 G HA3 0.337 4.297 3.960 0.000 0.000 0.301 222 G C 0.109 174.826 174.900 -0.304 0.000 0.965 222 G CA -0.162 44.774 45.100 -0.274 0.000 1.339 222 G HN 0.957 nan 8.290 nan 0.000 0.455 223 c N 1.583 120.187 118.600 0.006 0.000 2.580 223 c HA 0.884 5.454 4.570 0.000 0.000 0.371 223 c C 0.550 174.652 174.090 0.020 0.000 1.308 223 c CA -0.724 55.686 56.329 0.135 0.000 2.428 223 c CB 0.947 43.559 42.510 0.169 0.000 2.529 223 c HN 0.562 nan 8.230 nan 0.000 0.657 224 T N 1.328 115.909 114.554 0.045 0.000 2.916 224 T HA 0.667 5.017 4.350 0.000 0.000 0.298 224 T C 0.721 175.433 174.700 0.020 0.000 1.031 224 T CA 0.832 62.937 62.100 0.008 0.000 0.993 224 T CB 1.189 70.052 68.868 -0.008 0.000 1.045 224 T HN 2.042 nan 8.240 nan 0.000 0.454 225 G N 3.163 111.965 108.800 0.005 0.000 2.672 225 G HA2 -0.330 3.630 3.960 0.000 0.000 0.324 225 G HA3 -0.330 3.630 3.960 0.000 0.000 0.324 225 G C 0.655 175.561 174.900 0.010 0.000 1.286 225 G CA 0.810 45.913 45.100 0.005 0.000 1.004 225 G HN 0.726 nan 8.290 nan 0.000 0.548 226 D N 1.394 121.800 120.400 0.010 0.000 2.351 226 D HA 0.002 4.642 4.640 0.000 0.000 0.216 226 D C 2.312 178.617 176.300 0.009 0.000 0.968 226 D CA 1.278 55.283 54.000 0.007 0.000 0.899 226 D CB -0.223 40.580 40.800 0.005 0.000 0.907 226 D HN 0.735 nan 8.370 nan 0.000 0.514 227 E N -0.220 119.994 120.200 0.024 0.000 2.153 227 E HA -0.124 4.226 4.350 0.000 0.000 0.194 227 E C 1.840 178.450 176.600 0.015 0.000 0.988 227 E CA 0.690 57.107 56.400 0.029 0.000 0.811 227 E CB -0.019 29.741 29.700 0.100 0.000 0.746 227 E HN 0.296 nan 8.360 nan 0.000 0.466 228 c N 0.893 119.504 118.600 0.017 0.000 2.500 228 c HA 0.115 4.685 4.570 0.000 0.000 0.273 228 c C 1.587 175.669 174.090 -0.014 0.000 1.428 228 c CA -0.109 56.219 56.329 -0.001 0.000 1.766 228 c CB -1.253 41.257 42.510 -0.001 0.000 1.817 228 c HN 0.374 nan 8.230 nan 0.000 0.543 229 G N -0.079 108.717 108.800 -0.007 0.000 2.494 229 G HA2 0.316 4.277 3.960 0.000 0.000 0.270 229 G HA3 0.316 4.277 3.960 0.000 0.000 0.270 229 G C 1.076 175.971 174.900 -0.009 0.000 1.423 229 G CA 0.082 45.179 45.100 -0.005 0.000 1.055 229 G HN 0.250 nan 8.290 nan 0.000 0.536 230 S N -0.399 115.300 115.700 -0.002 0.000 2.356 230 S HA -0.104 4.366 4.470 0.000 0.000 0.223 230 S C 2.181 176.779 174.600 -0.003 0.000 1.032 230 S CA 1.625 59.825 58.200 0.000 0.000 1.005 230 S CB -0.239 62.964 63.200 0.006 0.000 0.867 230 S HN 0.597 nan 8.310 nan 0.000 0.449 231 S N 1.118 116.815 115.700 -0.005 0.000 2.602 231 S HA 0.445 4.915 4.470 0.000 0.000 0.246 231 S C 0.692 175.282 174.600 -0.017 0.000 1.009 231 S CA -0.381 57.813 58.200 -0.009 0.000 1.052 231 S CB 0.442 63.638 63.200 -0.007 0.000 0.778 231 S HN 0.445 nan 8.310 nan 0.000 0.455 232 G N 2.444 111.232 108.800 -0.021 0.000 2.666 232 G HA2 0.446 4.406 3.960 0.000 0.000 0.207 232 G HA3 0.446 4.406 3.960 0.000 0.000 0.207 232 G C 0.825 175.694 174.900 -0.053 0.000 1.481 232 G CA -0.395 44.687 45.100 -0.029 0.000 1.071 232 G HN 0.487 nan 8.290 nan 0.000 0.572 233 I N -2.462 118.062 120.570 -0.076 0.000 3.419 233 I HA 0.348 4.518 4.170 0.000 0.000 0.286 233 I C 0.205 176.261 176.117 -0.102 0.000 1.268 233 I CA -0.300 60.926 61.300 -0.124 0.000 1.414 233 I CB -0.306 37.554 38.000 -0.233 0.000 1.074 233 I HN 0.007 nan 8.210 nan 0.000 0.457 234 c N 1.048 119.607 118.600 -0.068 0.000 2.561 234 c HA 0.428 4.998 4.570 0.000 0.000 0.319 234 c C -0.117 173.969 174.090 -0.007 0.000 1.198 234 c CA -0.570 55.732 56.329 -0.045 0.000 1.665 234 c CB 1.375 43.850 42.510 -0.058 0.000 2.258 234 c HN 0.370 nan 8.230 nan 0.000 0.493 235 D N 1.356 121.780 120.400 0.040 0.000 2.435 235 D HA 0.147 4.787 4.640 0.000 0.000 0.230 235 D C 1.114 177.516 176.300 0.170 0.000 1.215 235 D CA 0.154 54.211 54.000 0.094 0.000 0.947 235 D CB 0.415 41.293 40.800 0.130 0.000 1.048 235 D HN 0.450 nan 8.370 nan 0.000 0.512 236 K N 2.255 122.705 120.400 0.083 0.000 2.032 236 K HA -0.164 4.156 4.320 0.000 0.000 0.209 236 K C 1.825 178.520 176.600 0.158 0.000 1.048 236 K CA 1.382 57.707 56.287 0.064 0.000 0.927 236 K CB -0.112 32.383 32.500 -0.007 0.000 0.712 236 K HN 0.408 nan 8.250 nan 0.000 0.441 237 A N 1.325 124.202 122.820 0.095 0.000 1.873 237 A HA 0.120 4.441 4.320 0.000 0.000 0.215 237 A C 1.173 178.724 177.584 -0.056 0.000 1.186 237 A CA 1.437 53.493 52.037 0.033 0.000 0.616 237 A CB -0.846 18.155 19.000 0.002 0.000 0.823 237 A HN 0.486 nan 8.150 nan 0.000 0.442 238 G N -2.523 106.190 108.800 -0.144 0.000 2.756 238 G HA2 -0.056 3.904 3.960 0.000 0.000 0.678 238 G HA3 -0.056 3.904 3.960 0.000 0.000 0.678 238 G C -0.085 174.645 174.900 -0.284 0.000 1.349 238 G CA -0.219 44.572 45.100 -0.515 0.000 0.847 238 G HN 1.702 nan 8.290 nan 0.000 0.548 239 c N 2.428 120.785 118.600 -0.406 0.000 2.250 239 c HA 0.800 5.370 4.570 0.000 0.000 0.319 239 c C 1.185 175.138 174.090 -0.229 0.000 1.124 239 c CA 0.689 56.737 56.329 -0.467 0.000 1.527 239 c CB -0.935 40.881 42.510 -1.156 0.000 2.001 239 c HN 1.742 nan 8.230 nan 0.000 0.435 240 G N 4.159 112.899 108.800 -0.101 0.000 2.504 240 G HA2 0.519 4.479 3.960 0.000 0.000 0.288 240 G HA3 0.519 4.479 3.960 0.000 0.000 0.288 240 G C -1.158 173.773 174.900 0.052 0.000 1.182 240 G CA -0.296 44.728 45.100 -0.127 0.000 0.894 240 G HN 0.856 nan 8.290 nan 0.000 0.521 241 W N 2.611 123.731 121.300 -0.300 0.000 2.631 241 W HA 0.398 5.058 4.660 0.000 0.000 0.321 241 W C -1.496 174.916 176.519 -0.179 0.000 1.004 241 W CA -1.015 56.219 57.345 -0.184 0.000 1.291 241 W CB 1.535 30.835 29.460 -0.267 0.000 1.300 241 W HN 0.436 nan 8.180 nan 0.000 0.422 242 N N 3.320 121.914 118.700 -0.176 0.000 2.407 242 N HA 0.135 4.875 4.740 0.000 0.000 0.277 242 N C 0.659 176.003 175.510 -0.276 0.000 0.995 242 N CA -0.058 52.977 53.050 -0.025 0.000 0.903 242 N CB 0.833 39.419 38.487 0.166 0.000 1.218 242 N HN 0.491 nan 8.380 nan 0.000 0.487 243 H N 1.823 120.805 119.070 -0.148 0.000 2.422 243 H HA -0.042 4.514 4.556 0.000 0.000 0.298 243 H C 1.055 176.329 175.328 -0.089 0.000 1.098 243 H CA 1.763 57.716 56.048 -0.159 0.000 1.315 243 H CB 0.460 30.242 29.762 0.033 0.000 1.382 243 H HN 0.570 nan 8.280 nan 0.000 0.523 244 N N 0.474 119.239 118.700 0.109 0.000 2.244 244 N HA -0.098 4.642 4.740 0.000 0.000 0.183 244 N C 1.590 177.096 175.510 -0.008 0.000 1.016 244 N CA 0.870 53.962 53.050 0.070 0.000 0.866 244 N CB -0.106 38.431 38.487 0.083 0.000 0.980 244 N HN 0.427 nan 8.380 nan 0.000 0.430 245 R N 0.600 121.064 120.500 -0.061 0.000 2.193 245 R HA 0.068 4.408 4.340 0.000 0.000 0.213 245 R C 1.181 177.392 176.300 -0.148 0.000 1.055 245 R CA 0.605 56.655 56.100 -0.082 0.000 0.995 245 R CB -0.165 30.098 30.300 -0.061 0.000 0.893 245 R HN 0.328 nan 8.270 nan 0.000 0.459 246 I N -1.793 118.628 120.570 -0.248 0.000 3.874 246 I HA 0.260 4.430 4.170 0.000 0.000 0.331 246 I C -0.192 175.847 176.117 -0.129 0.000 1.489 246 I CA -0.471 60.676 61.300 -0.255 0.000 1.187 246 I CB -0.058 37.632 38.000 -0.518 0.000 1.150 246 I HN -0.073 nan 8.210 nan 0.000 0.412 247 N N 1.144 119.806 118.700 -0.063 0.000 2.727 247 N HA -0.163 4.577 4.740 0.000 0.000 0.251 247 N C -0.866 174.664 175.510 0.034 0.000 1.040 247 N CA 0.827 53.873 53.050 -0.007 0.000 0.712 247 N CB -1.016 37.465 38.487 -0.011 0.000 0.912 247 N HN 0.322 nan 8.380 nan 0.000 0.545 248 V N 1.371 121.331 119.914 0.077 0.000 2.405 248 V HA 0.172 4.292 4.120 0.000 0.000 0.253 248 V C 1.560 177.772 176.094 0.197 0.000 0.963 248 V CA 0.119 62.511 62.300 0.152 0.000 1.003 248 V CB 0.534 32.493 31.823 0.227 0.000 1.251 248 V HN 0.539 nan 8.190 nan 0.000 0.520 249 T N -2.303 112.341 114.554 0.149 0.000 3.155 249 T HA -0.117 4.233 4.350 0.000 0.000 0.264 249 T C 0.942 175.784 174.700 0.236 0.000 1.160 249 T CA 1.259 63.464 62.100 0.174 0.000 1.075 249 T CB -0.223 68.717 68.868 0.119 0.000 0.921 249 T HN 0.700 nan 8.240 nan 0.000 0.533 250 D N -0.835 119.683 120.400 0.196 0.000 2.402 250 D HA 0.071 4.711 4.640 0.000 0.000 0.216 250 D C 1.216 177.642 176.300 0.209 0.000 1.128 250 D CA -0.614 53.478 54.000 0.153 0.000 0.833 250 D CB -0.482 40.295 40.800 -0.037 0.000 0.971 250 D HN 0.400 nan 8.370 nan 0.000 0.503 251 F N 1.202 121.211 119.950 0.097 0.000 2.128 251 F HA 0.054 4.581 4.527 0.000 0.000 0.295 251 F C 0.029 175.827 175.800 -0.002 0.000 1.100 251 F CA 0.606 58.571 58.000 -0.058 0.000 1.260 251 F CB 0.204 38.976 39.000 -0.379 0.000 1.009 251 F HN -0.072 nan 8.300 nan 0.000 0.476 252 Y N 0.410 120.713 120.300 0.005 0.000 2.386 252 Y HA 0.578 5.128 4.550 0.000 0.000 0.334 252 Y C -0.336 175.279 175.900 -0.476 0.000 1.002 252 Y CA -0.414 57.557 58.100 -0.214 0.000 1.068 252 Y CB 1.306 39.740 38.460 -0.043 0.000 1.203 252 Y HN 0.172 nan 8.280 nan 0.000 0.443 253 G N 4.552 112.529 108.800 -1.370 0.000 2.430 253 G HA2 0.313 4.273 3.960 0.000 0.000 0.300 253 G HA3 0.313 4.273 3.960 0.000 0.000 0.300 253 G C -1.918 172.338 174.900 -1.073 0.000 1.330 253 G CA -1.439 42.579 45.100 -1.804 0.000 0.813 253 G HN 0.632 nan 8.290 nan 0.000 0.487 254 R N 0.250 120.326 120.500 -0.707 0.000 2.267 254 R HA 0.595 4.935 4.340 0.000 0.000 0.319 254 R C 0.547 176.881 176.300 0.057 0.000 1.067 254 R CA 0.372 56.335 56.100 -0.229 0.000 0.936 254 R CB 0.722 30.942 30.300 -0.135 0.000 1.006 254 R HN 1.838 nan 8.270 nan 0.000 0.452 255 G N 1.873 110.702 108.800 0.048 0.000 2.373 255 G HA2 -0.178 3.782 3.960 0.000 0.000 0.634 255 G HA3 -0.178 3.782 3.960 0.000 0.000 0.634 255 G C -0.057 174.879 174.900 0.061 0.000 1.267 255 G CA -0.860 44.288 45.100 0.080 0.000 1.008 255 G HN 0.392 nan 8.290 nan 0.000 0.497 256 K N 0.417 120.818 120.400 0.001 0.000 2.366 256 K HA -0.019 4.301 4.320 0.000 0.000 0.198 256 K C 2.310 178.857 176.600 -0.089 0.000 1.044 256 K CA 1.433 57.697 56.287 -0.038 0.000 0.973 256 K CB 0.044 32.519 32.500 -0.042 0.000 0.767 256 K HN 0.711 nan 8.250 nan 0.000 0.475 257 Q N -0.158 119.548 119.800 -0.157 0.000 2.415 257 Q HA -0.027 4.313 4.340 0.000 0.000 0.206 257 Q C -0.535 175.138 176.000 -0.546 0.000 0.946 257 Q CA 0.277 55.872 55.803 -0.346 0.000 0.951 257 Q CB -0.088 28.396 28.738 -0.422 0.000 1.026 257 Q HN 0.150 nan 8.270 nan 0.000 0.510 258 Y N 0.173 120.381 120.300 -0.153 0.000 2.429 258 Y HA 0.339 4.889 4.550 0.000 0.000 0.342 258 Y C 1.047 176.777 175.900 -0.284 0.000 1.004 258 Y CA -1.058 56.914 58.100 -0.213 0.000 1.075 258 Y CB 1.952 40.262 38.460 -0.251 0.000 1.214 258 Y HN -0.217 nan 8.280 nan 0.000 0.455 259 K N 0.832 121.089 120.400 -0.238 0.000 2.057 259 K HA 0.006 4.326 4.320 0.000 0.000 0.207 259 K C -0.305 176.021 176.600 -0.457 0.000 1.049 259 K CA 1.030 57.082 56.287 -0.391 0.000 0.931 259 K CB 0.114 32.255 32.500 -0.599 0.000 0.714 259 K HN 0.288 nan 8.250 nan 0.000 0.440 260 V N 2.025 121.583 119.914 -0.594 0.000 2.384 260 V HA 0.081 4.201 4.120 0.000 0.000 0.287 260 V C -0.879 174.958 176.094 -0.428 0.000 1.020 260 V CA -1.032 60.929 62.300 -0.564 0.000 0.850 260 V CB 1.417 32.745 31.823 -0.825 0.000 0.987 260 V HN 0.093 nan 8.190 nan 0.000 0.436 261 D N 3.271 123.491 120.400 -0.299 0.000 2.347 261 D HA 0.172 4.812 4.640 0.000 0.000 0.235 261 D C 1.310 177.520 176.300 -0.150 0.000 1.149 261 D CA 0.096 53.976 54.000 -0.200 0.000 0.850 261 D CB 1.707 42.458 40.800 -0.082 0.000 1.061 261 D HN 0.559 nan 8.370 nan 0.000 0.487 262 S N 1.622 117.153 115.700 -0.282 0.000 2.547 262 S HA -0.151 4.319 4.470 0.000 0.000 0.235 262 S C 1.572 176.209 174.600 0.060 0.000 0.980 262 S CA 1.118 59.280 58.200 -0.064 0.000 0.941 262 S CB -0.545 62.395 63.200 -0.434 0.000 0.763 262 S HN 0.525 nan 8.310 nan 0.000 0.532 263 T N -1.458 113.097 114.554 0.003 0.000 3.100 263 T HA 0.339 4.689 4.350 0.000 0.000 0.253 263 T C 0.635 175.372 174.700 0.062 0.000 1.118 263 T CA -0.378 61.737 62.100 0.026 0.000 1.058 263 T CB -0.053 68.813 68.868 -0.003 0.000 0.953 263 T HN 0.383 nan 8.240 nan 0.000 0.515 264 R N 0.116 120.679 120.500 0.106 0.000 2.912 264 R HA 0.578 4.918 4.340 0.000 0.000 0.262 264 R C -0.584 175.836 176.300 0.201 0.000 1.057 264 R CA -1.025 55.142 56.100 0.112 0.000 0.981 264 R CB 1.184 31.531 30.300 0.079 0.000 1.201 264 R HN -0.004 nan 8.270 nan 0.000 0.484 265 K N 1.478 121.952 120.400 0.122 0.000 2.414 265 K HA 0.171 4.491 4.320 0.000 0.000 0.272 265 K C -0.970 175.760 176.600 0.216 0.000 0.993 265 K CA 0.447 56.782 56.287 0.080 0.000 0.964 265 K CB 0.356 32.867 32.500 0.018 0.000 0.925 265 K HN 0.461 nan 8.250 nan 0.000 0.487 266 F N -1.791 118.160 119.950 0.001 0.000 2.713 266 F HA 0.353 4.880 4.527 0.000 0.000 0.311 266 F C -0.928 174.833 175.800 -0.066 0.000 1.141 266 F CA -1.090 56.913 58.000 0.004 0.000 0.939 266 F CB 1.205 40.240 39.000 0.058 0.000 1.325 266 F HN 0.177 nan 8.300 nan 0.000 0.453 267 T N 1.724 116.373 114.554 0.159 0.000 2.829 267 T HA 0.624 4.974 4.350 0.000 0.000 0.282 267 T C -0.941 173.741 174.700 -0.030 0.000 0.990 267 T CA -0.545 61.511 62.100 -0.072 0.000 1.028 267 T CB 1.608 70.452 68.868 -0.041 0.000 0.951 267 T HN 0.555 nan 8.240 nan 0.000 0.460 268 V N 4.001 123.649 119.914 -0.444 0.000 2.313 268 V HA 0.378 4.498 4.120 0.000 0.000 0.278 268 V C 0.292 176.112 176.094 -0.458 0.000 1.017 268 V CA -0.688 61.292 62.300 -0.534 0.000 0.823 268 V CB 1.338 32.560 31.823 -1.002 0.000 1.010 268 V HN 0.931 nan 8.190 nan 0.000 0.443 269 T N 3.831 118.088 114.554 -0.495 0.000 2.795 269 T HA 0.539 4.889 4.350 0.000 0.000 0.282 269 T C -0.014 174.451 174.700 -0.392 0.000 0.980 269 T CA -0.298 61.533 62.100 -0.448 0.000 1.012 269 T CB 1.285 69.703 68.868 -0.750 0.000 0.936 269 T HN 0.655 nan 8.240 nan 0.000 0.457 270 S N 3.240 118.822 115.700 -0.197 0.000 2.500 270 S HA 0.506 4.976 4.470 0.000 0.000 0.301 270 S C -0.799 173.474 174.600 -0.546 0.000 1.092 270 S CA -1.020 56.982 58.200 -0.330 0.000 1.030 270 S CB 1.751 64.849 63.200 -0.169 0.000 1.031 270 S HN 0.640 nan 8.310 nan 0.000 0.483 271 Q N 1.502 120.907 119.800 -0.659 0.000 2.309 271 Q HA 0.436 4.776 4.340 0.000 0.000 0.270 271 Q C -1.576 174.054 176.000 -0.617 0.000 1.023 271 Q CA -0.322 55.165 55.803 -0.527 0.000 0.758 271 Q CB 1.438 30.031 28.738 -0.242 0.000 1.247 271 Q HN 0.614 nan 8.270 nan 0.000 0.455 272 F N 1.739 121.720 119.950 0.053 0.000 2.309 272 F HA 0.296 4.823 4.527 0.000 0.000 0.366 272 F C 0.010 175.827 175.800 0.029 0.000 1.104 272 F CA -0.905 57.123 58.000 0.048 0.000 1.179 272 F CB 0.547 39.576 39.000 0.048 0.000 1.437 272 F HN 0.182 nan 8.300 nan 0.000 0.528 273 V N 3.205 123.186 119.914 0.112 0.000 2.530 273 V HA 0.662 4.782 4.120 0.000 0.000 0.282 273 V C 0.456 176.584 176.094 0.056 0.000 1.048 273 V CA -0.559 61.764 62.300 0.039 0.000 0.997 273 V CB 0.979 32.778 31.823 -0.040 0.000 0.987 273 V HN 0.806 nan 8.190 nan 0.000 0.477 274 A N 4.518 127.361 122.820 0.039 0.000 2.330 274 A HA 0.799 5.119 4.320 0.000 0.000 0.329 274 A C -0.013 177.581 177.584 0.017 0.000 1.135 274 A CA -0.833 51.226 52.037 0.038 0.000 0.817 274 A CB 0.984 20.010 19.000 0.043 0.000 1.269 274 A HN 0.915 nan 8.150 nan 0.000 0.469 275 N N 0.533 119.245 118.700 0.020 0.000 2.431 275 N HA 0.207 4.947 4.740 0.000 0.000 0.289 275 N C 0.499 176.015 175.510 0.010 0.000 1.277 275 N CA -0.469 52.589 53.050 0.013 0.000 0.972 275 N CB 0.126 38.623 38.487 0.017 0.000 1.143 275 N HN 0.310 nan 8.380 nan 0.000 0.578 276 K N -0.379 120.026 120.400 0.008 0.000 2.063 276 K HA -0.111 4.209 4.320 0.000 0.000 0.208 276 K C 1.469 178.073 176.600 0.007 0.000 1.048 276 K CA 1.299 57.589 56.287 0.006 0.000 0.928 276 K CB -0.479 32.024 32.500 0.006 0.000 0.713 276 K HN 0.635 nan 8.250 nan 0.000 0.442 277 Q N -0.508 119.297 119.800 0.008 0.000 2.482 277 Q HA -0.010 4.330 4.340 0.000 0.000 0.209 277 Q C 0.349 176.354 176.000 0.009 0.000 0.961 277 Q CA 0.645 56.452 55.803 0.007 0.000 0.945 277 Q CB 0.094 28.837 28.738 0.008 0.000 1.012 277 Q HN 0.551 nan 8.270 nan 0.000 0.515 278 G N 1.347 110.154 108.800 0.012 0.000 2.162 278 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 278 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 278 G C -0.316 174.597 174.900 0.022 0.000 0.976 278 G CA 0.303 45.413 45.100 0.016 0.000 0.655 278 G HN 0.340 nan 8.290 nan 0.000 0.533 279 D N -0.112 120.301 120.400 0.021 0.000 2.304 279 D HA 0.445 5.085 4.640 0.000 0.000 0.247 279 D C 0.744 177.067 176.300 0.039 0.000 1.089 279 D CA -0.542 53.473 54.000 0.025 0.000 0.910 279 D CB 1.490 42.302 40.800 0.020 0.000 1.199 279 D HN 0.218 nan 8.370 nan 0.000 0.426 280 L N 2.448 123.700 121.223 0.049 0.000 2.462 280 L HA 0.072 4.413 4.340 0.000 0.000 0.272 280 L C 0.900 177.815 176.870 0.076 0.000 1.166 280 L CA 0.530 55.416 54.840 0.076 0.000 0.880 280 L CB 0.169 42.282 42.059 0.090 0.000 1.142 280 L HN 0.461 nan 8.230 nan 0.000 0.473 281 I N 0.562 121.177 120.570 0.075 0.000 4.124 281 I HA 0.368 4.538 4.170 0.000 0.000 0.311 281 I C -0.264 175.902 176.117 0.082 0.000 1.259 281 I CA -0.145 61.199 61.300 0.073 0.000 1.315 281 I CB 0.119 38.148 38.000 0.049 0.000 1.223 281 I HN 0.582 nan 8.210 nan 0.000 0.441 282 E N 1.989 122.222 120.200 0.055 0.000 2.352 282 E HA 0.562 4.912 4.350 0.000 0.000 0.280 282 E C -1.622 174.986 176.600 0.014 0.000 0.930 282 E CA -0.899 55.498 56.400 -0.006 0.000 0.765 282 E CB 2.396 31.943 29.700 -0.255 0.000 1.219 282 E HN -0.021 nan 8.360 nan 0.000 0.434 283 L N 3.109 124.313 121.223 -0.031 0.000 2.276 283 L HA 0.343 4.683 4.340 0.000 0.000 0.286 283 L C -0.114 176.603 176.870 -0.255 0.000 1.024 283 L CA -0.320 54.493 54.840 -0.046 0.000 0.826 283 L CB 0.695 42.793 42.059 0.066 0.000 1.211 283 L HN 0.486 nan 8.230 nan 0.000 0.422 284 H N 2.586 121.488 119.070 -0.281 0.000 2.479 284 H HA 0.669 5.225 4.556 0.000 0.000 0.335 284 H C -0.541 174.609 175.328 -0.296 0.000 1.142 284 H CA -0.911 54.984 56.048 -0.256 0.000 1.234 284 H CB 2.440 32.067 29.762 -0.224 0.000 1.503 284 H HN 0.330 nan 8.280 nan 0.000 0.510 285 R N 1.838 122.243 120.500 -0.159 0.000 2.673 285 R HA 0.249 4.589 4.340 0.000 0.000 0.281 285 R C -1.548 174.692 176.300 -0.101 0.000 0.991 285 R CA -0.657 55.311 56.100 -0.220 0.000 0.896 285 R CB 1.100 31.250 30.300 -0.251 0.000 1.201 285 R HN 0.970 nan 8.270 nan 0.000 0.457 286 H N 1.716 120.635 119.070 -0.252 0.000 3.064 286 H HA 0.382 4.938 4.556 0.000 0.000 0.352 286 H C -1.495 173.665 175.328 -0.280 0.000 1.260 286 H CA -0.602 55.382 56.048 -0.107 0.000 1.160 286 H CB 1.051 30.818 29.762 0.008 0.000 1.879 286 H HN 0.507 nan 8.280 nan 0.000 0.544 287 Y N 0.911 121.409 120.300 0.330 0.000 2.621 287 Y HA 0.626 5.176 4.550 0.000 0.000 0.334 287 Y C 0.156 176.202 175.900 0.243 0.000 1.074 287 Y CA -1.089 57.148 58.100 0.229 0.000 1.149 287 Y CB 2.100 40.683 38.460 0.206 0.000 1.302 287 Y HN 0.482 nan 8.280 nan 0.000 0.501 288 I N 1.620 122.394 120.570 0.339 0.000 2.529 288 I HA 0.292 4.462 4.170 0.000 0.000 0.284 288 I C -1.248 174.986 176.117 0.196 0.000 1.088 288 I CA -0.451 60.981 61.300 0.220 0.000 1.062 288 I CB 1.949 40.040 38.000 0.152 0.000 1.218 288 I HN 0.496 nan 8.210 nan 0.000 0.442 289 Q N 5.249 125.133 119.800 0.139 0.000 2.323 289 Q HA 0.292 4.632 4.340 0.000 0.000 0.271 289 Q C -0.883 175.153 176.000 0.060 0.000 1.048 289 Q CA -0.472 55.395 55.803 0.106 0.000 0.792 289 Q CB 1.659 30.435 28.738 0.062 0.000 1.280 289 Q HN 0.590 nan 8.270 nan 0.000 0.441 290 D N 2.985 123.416 120.400 0.051 0.000 2.837 290 D HA -0.214 4.426 4.640 0.000 0.000 0.230 290 D C -0.671 175.645 176.300 0.026 0.000 1.152 290 D CA 1.326 55.344 54.000 0.031 0.000 0.736 290 D CB -0.947 39.864 40.800 0.017 0.000 1.084 290 D HN 0.883 nan 8.370 nan 0.000 0.429 291 N N -1.254 117.466 118.700 0.034 0.000 2.815 291 N HA -0.207 4.533 4.740 0.000 0.000 0.249 291 N C -0.513 175.014 175.510 0.028 0.000 1.114 291 N CA 1.377 54.443 53.050 0.027 0.000 0.717 291 N CB -0.591 37.905 38.487 0.014 0.000 1.074 291 N HN 0.446 nan 8.380 nan 0.000 0.555 292 K N -0.398 120.027 120.400 0.041 0.000 2.426 292 K HA 0.541 4.861 4.320 0.000 0.000 0.254 292 K C -0.702 175.938 176.600 0.066 0.000 0.936 292 K CA -0.630 55.681 56.287 0.039 0.000 0.801 292 K CB 1.852 34.368 32.500 0.027 0.000 1.139 292 K HN -0.062 nan 8.250 nan 0.000 0.424 293 V N 5.503 125.448 119.914 0.051 0.000 2.421 293 V HA 0.110 4.230 4.120 0.000 0.000 0.271 293 V C -0.144 176.016 176.094 0.110 0.000 1.031 293 V CA -0.171 62.170 62.300 0.069 0.000 1.032 293 V CB 0.053 31.846 31.823 -0.050 0.000 1.009 293 V HN 0.543 nan 8.190 nan 0.000 0.477 294 I N 5.637 126.330 120.570 0.205 0.000 2.291 294 I HA 0.280 4.450 4.170 0.000 0.000 0.290 294 I C 0.607 176.947 176.117 0.371 0.000 1.050 294 I CA -0.126 61.309 61.300 0.225 0.000 1.245 294 I CB 0.627 38.726 38.000 0.165 0.000 1.405 294 I HN 0.478 nan 8.210 nan 0.000 0.478 295 E N 3.604 123.982 120.200 0.297 0.000 2.404 295 E HA 0.198 4.548 4.350 0.000 0.000 0.261 295 E C 0.081 176.961 176.600 0.467 0.000 1.074 295 E CA -0.064 56.525 56.400 0.315 0.000 0.917 295 E CB 0.785 30.600 29.700 0.191 0.000 0.965 295 E HN 0.456 nan 8.360 nan 0.000 0.433 296 S N 0.337 116.253 115.700 0.359 0.000 2.584 296 S HA 0.329 4.799 4.470 0.000 0.000 0.270 296 S C -0.041 174.711 174.600 0.253 0.000 1.346 296 S CA -0.410 57.938 58.200 0.247 0.000 1.018 296 S CB 0.774 64.005 63.200 0.052 0.000 0.899 296 S HN 0.547 nan 8.310 nan 0.000 0.542 297 A N 1.967 124.999 122.820 0.354 0.000 2.303 297 A HA 0.614 4.934 4.320 0.000 0.000 0.317 297 A C 0.064 177.820 177.584 0.288 0.000 1.149 297 A CA -0.646 51.575 52.037 0.307 0.000 0.822 297 A CB 0.371 19.572 19.000 0.334 0.000 1.131 297 A HN 0.604 nan 8.150 nan 0.000 0.493 298 V N 1.510 121.538 119.914 0.190 0.000 3.287 298 V HA 0.019 4.139 4.120 0.000 0.000 0.306 298 V C 0.758 176.931 176.094 0.132 0.000 1.103 298 V CA -0.130 62.255 62.300 0.143 0.000 1.159 298 V CB 1.203 33.076 31.823 0.084 0.000 1.036 298 V HN 0.610 nan 8.190 nan 0.000 0.487 299 V N 3.039 123.011 119.914 0.095 0.000 2.585 299 V HA 0.040 4.160 4.120 0.000 0.000 0.296 299 V C 0.807 176.903 176.094 0.002 0.000 1.035 299 V CA 0.306 62.604 62.300 -0.004 0.000 1.084 299 V CB 0.646 32.484 31.823 0.026 0.000 0.953 299 V HN 0.927 nan 8.190 nan 0.000 0.483 300 N N 4.431 123.118 118.700 -0.021 0.000 2.467 300 N HA 0.325 5.065 4.740 0.000 0.000 0.278 300 N C -0.558 174.943 175.510 -0.014 0.000 1.306 300 N CA -0.294 52.756 53.050 0.000 0.000 0.905 300 N CB 0.110 38.610 38.487 0.022 0.000 1.236 300 N HN 0.728 nan 8.380 nan 0.000 0.509 301 I N -2.733 117.821 120.570 -0.026 0.000 2.969 301 I HA 0.627 4.797 4.170 0.000 0.000 0.307 301 I C -0.224 175.879 176.117 -0.022 0.000 1.149 301 I CA -1.216 60.067 61.300 -0.029 0.000 1.008 301 I CB 1.966 39.938 38.000 -0.046 0.000 1.232 301 I HN -0.031 nan 8.210 nan 0.000 0.435 302 S N 2.657 118.344 115.700 -0.020 0.000 2.562 302 S HA 0.874 5.344 4.470 0.000 0.000 0.275 302 S C 0.383 174.968 174.600 -0.025 0.000 1.281 302 S CA 0.467 58.658 58.200 -0.016 0.000 1.045 302 S CB 1.053 64.247 63.200 -0.011 0.000 0.962 302 S HN 1.683 nan 8.310 nan 0.000 0.503 303 G N 2.879 111.666 108.800 -0.022 0.000 2.169 303 G HA2 0.002 3.962 3.960 0.000 0.000 0.173 303 G HA3 0.002 3.962 3.960 0.000 0.000 0.173 303 G C -2.787 172.097 174.900 -0.027 0.000 2.429 303 G CA -0.304 44.776 45.100 -0.033 0.000 1.467 303 G HN 0.760 nan 8.290 nan 0.000 0.454 304 P HA 0.374 nan 4.420 nan 0.000 0.270 304 P C -2.432 174.890 177.300 0.037 0.000 1.223 304 P CA -0.772 62.331 63.100 0.005 0.000 0.785 304 P CB 0.081 31.812 31.700 0.052 0.000 0.923 305 P HA 0.017 nan 4.420 nan 0.000 0.267 305 P C -0.423 176.885 177.300 0.013 0.000 1.200 305 P CA 0.172 63.289 63.100 0.029 0.000 0.772 305 P CB 0.182 31.895 31.700 0.021 0.000 0.855 306 K N 3.775 124.175 120.400 -0.001 0.000 2.155 306 K HA 0.234 4.554 4.320 0.000 0.000 0.240 306 K C 0.534 177.103 176.600 -0.052 0.000 1.193 306 K CA 0.097 56.382 56.287 -0.003 0.000 1.104 306 K CB -1.044 31.463 32.500 0.012 0.000 1.558 306 K HN 0.531 nan 8.250 nan 0.000 0.313 307 I N -1.429 119.063 120.570 -0.130 0.000 3.206 307 I HA 0.432 4.602 4.170 0.000 0.000 0.313 307 I C 0.300 176.248 176.117 -0.282 0.000 1.103 307 I CA -1.081 60.003 61.300 -0.359 0.000 0.985 307 I CB 1.925 39.354 38.000 -0.952 0.000 1.240 307 I HN 0.048 nan 8.210 nan 0.000 0.464 308 N N 1.740 120.195 118.700 -0.408 0.000 2.401 308 N HA 0.248 4.988 4.740 0.000 0.000 0.264 308 N C -0.893 174.109 175.510 -0.847 0.000 1.238 308 N CA -0.381 52.443 53.050 -0.377 0.000 0.889 308 N CB -0.017 38.421 38.487 -0.082 0.000 1.196 308 N HN 0.690 nan 8.380 nan 0.000 0.511 309 F N -1.862 117.537 119.950 -0.918 0.000 2.685 309 F HA 0.657 5.184 4.527 0.000 0.000 0.315 309 F C -1.014 174.281 175.800 -0.842 0.000 1.126 309 F CA -1.801 55.589 58.000 -1.018 0.000 0.950 309 F CB 0.711 39.082 39.000 -1.048 0.000 1.360 309 F HN -0.248 nan 8.300 nan 0.000 0.469 310 I N 2.937 123.315 120.570 -0.321 0.000 2.396 310 I HA 0.409 4.579 4.170 0.000 0.000 0.292 310 I C -0.651 175.562 176.117 0.160 0.000 0.999 310 I CA -0.307 60.895 61.300 -0.162 0.000 1.310 310 I CB 1.317 39.261 38.000 -0.093 0.000 1.404 310 I HN 0.804 nan 8.210 nan 0.000 0.496 311 N N 2.752 121.591 118.700 0.231 0.000 3.039 311 N HA 0.221 4.961 4.740 0.000 0.000 0.257 311 N C -0.250 175.428 175.510 0.280 0.000 1.497 311 N CA -0.711 52.503 53.050 0.274 0.000 0.861 311 N CB 0.701 39.398 38.487 0.350 0.000 1.479 311 N HN 0.279 nan 8.380 nan 0.000 0.547 312 D N 0.013 120.563 120.400 0.249 0.000 2.178 312 D HA -0.090 4.550 4.640 0.000 0.000 0.202 312 D C 1.240 177.646 176.300 0.176 0.000 0.974 312 D CA 1.171 55.315 54.000 0.239 0.000 0.841 312 D CB 0.147 41.057 40.800 0.182 0.000 0.953 312 D HN 0.635 nan 8.370 nan 0.000 0.478 313 K N -0.360 120.137 120.400 0.162 0.000 2.057 313 K HA -0.202 4.118 4.320 0.000 0.000 0.207 313 K C 2.226 178.895 176.600 0.116 0.000 1.049 313 K CA 0.887 57.246 56.287 0.119 0.000 0.931 313 K CB -0.175 32.392 32.500 0.113 0.000 0.714 313 K HN 0.115 nan 8.250 nan 0.000 0.440 314 Y N 0.871 121.190 120.300 0.032 0.000 2.114 314 Y HA -0.317 4.233 4.550 0.000 0.000 0.284 314 Y C 2.223 178.119 175.900 -0.007 0.000 1.143 314 Y CA 1.776 59.879 58.100 0.006 0.000 1.135 314 Y CB -0.655 37.814 38.460 0.014 0.000 0.980 314 Y HN 0.133 nan 8.280 nan 0.000 0.499 315 c N 0.854 119.446 118.600 -0.013 0.000 2.413 315 c HA -0.189 4.381 4.570 0.000 0.000 0.276 315 c C 3.080 177.091 174.090 -0.132 0.000 1.248 315 c CA 1.282 57.508 56.329 -0.173 0.000 1.742 315 c CB -1.910 40.533 42.510 -0.113 0.000 2.017 315 c HN 0.763 nan 8.230 nan 0.000 0.481 316 A N 0.548 123.356 122.820 -0.020 0.000 1.902 316 A HA 0.063 4.383 4.320 0.000 0.000 0.217 316 A C 2.372 179.913 177.584 -0.071 0.000 1.181 316 A CA 2.083 54.113 52.037 -0.011 0.000 0.623 316 A CB -0.937 18.079 19.000 0.027 0.000 0.818 316 A HN 0.602 nan 8.150 nan 0.000 0.443 317 A N -0.418 122.338 122.820 -0.106 0.000 2.019 317 A HA -0.033 4.287 4.320 0.000 0.000 0.219 317 A C 2.054 179.517 177.584 -0.203 0.000 1.164 317 A CA 2.074 54.034 52.037 -0.130 0.000 0.644 317 A CB -1.018 17.912 19.000 -0.117 0.000 0.805 317 A HN 0.746 nan 8.150 nan 0.000 0.449 318 T N -4.079 110.282 114.554 -0.322 0.000 3.163 318 T HA 0.433 4.783 4.350 0.000 0.000 0.252 318 T C 1.117 175.694 174.700 -0.204 0.000 1.056 318 T CA 0.748 62.647 62.100 -0.336 0.000 0.947 318 T CB -0.048 68.455 68.868 -0.608 0.000 1.016 318 T HN 1.602 nan 8.240 nan 0.000 0.554 319 G N 1.214 109.931 108.800 -0.138 0.000 2.198 319 G HA2 -0.079 3.881 3.960 0.000 0.000 0.257 319 G HA3 -0.079 3.881 3.960 0.000 0.000 0.257 319 G C 0.333 175.195 174.900 -0.062 0.000 1.042 319 G CA -0.281 44.772 45.100 -0.080 0.000 0.791 319 G HN 1.182 nan 8.290 nan 0.000 0.502 320 A N 0.145 122.922 122.820 -0.071 0.000 3.118 320 A HA 0.523 4.843 4.320 0.000 0.000 0.256 320 A C 1.602 179.223 177.584 0.062 0.000 1.667 320 A CA 0.488 52.508 52.037 -0.028 0.000 1.338 320 A CB -0.219 18.710 19.000 -0.117 0.000 1.127 320 A HN 0.373 nan 8.150 nan 0.000 0.634 321 N N 0.929 119.650 118.700 0.036 0.000 2.043 321 N HA -0.190 4.550 4.740 0.000 0.000 0.193 321 N C 1.374 176.915 175.510 0.052 0.000 1.037 321 N CA 1.760 54.833 53.050 0.038 0.000 0.851 321 N CB -0.099 38.397 38.487 0.015 0.000 1.027 321 N HN 0.656 nan 8.380 nan 0.000 0.422 322 E N 0.169 120.402 120.200 0.054 0.000 2.106 322 E HA -0.116 4.234 4.350 0.000 0.000 0.192 322 E C 1.808 178.447 176.600 0.065 0.000 0.984 322 E CA 0.503 56.929 56.400 0.045 0.000 0.806 322 E CB -0.432 29.291 29.700 0.038 0.000 0.750 322 E HN 0.427 nan 8.360 nan 0.000 0.458 323 Y N 0.205 120.491 120.300 -0.023 0.000 2.081 323 Y HA -0.324 4.226 4.550 0.000 0.000 0.280 323 Y C 1.919 177.813 175.900 -0.011 0.000 1.163 323 Y CA 2.007 60.095 58.100 -0.020 0.000 1.135 323 Y CB -0.129 38.315 38.460 -0.027 0.000 0.970 323 Y HN 0.052 nan 8.280 nan 0.000 0.498 324 M N -0.095 119.569 119.600 0.107 0.000 2.175 324 M HA -0.154 4.326 4.480 0.000 0.000 0.264 324 M C 2.305 178.580 176.300 -0.041 0.000 1.063 324 M CA 1.554 56.870 55.300 0.026 0.000 1.119 324 M CB -1.245 31.407 32.600 0.087 0.000 1.377 324 M HN 0.302 nan 8.290 nan 0.000 0.415 325 R N 0.331 120.817 120.500 -0.024 0.000 2.148 325 R HA -0.029 4.311 4.340 0.000 0.000 0.227 325 R C 1.301 177.564 176.300 -0.061 0.000 1.103 325 R CA 0.820 56.900 56.100 -0.033 0.000 0.983 325 R CB 0.028 30.318 30.300 -0.017 0.000 0.874 325 R HN 0.330 nan 8.270 nan 0.000 0.451 326 L N -0.615 120.553 121.223 -0.091 0.000 2.741 326 L HA 0.292 4.632 4.340 0.000 0.000 0.237 326 L C 0.822 177.603 176.870 -0.148 0.000 1.178 326 L CA 0.388 55.163 54.840 -0.109 0.000 0.973 326 L CB 1.125 43.125 42.059 -0.099 0.000 1.255 326 L HN 0.476 nan 8.230 nan 0.000 0.498 327 G N -1.272 107.429 108.800 -0.164 0.000 2.184 327 G HA2 -0.141 3.819 3.960 0.000 0.000 0.206 327 G HA3 -0.141 3.819 3.960 0.000 0.000 0.206 327 G C 0.786 175.522 174.900 -0.273 0.000 0.995 327 G CA -0.176 44.818 45.100 -0.177 0.000 0.651 327 G HN 0.649 nan 8.290 nan 0.000 0.511 328 G N -0.356 108.135 108.800 -0.515 0.000 2.602 328 G HA2 -0.193 3.767 3.960 0.000 0.000 0.306 328 G HA3 -0.193 3.767 3.960 0.000 0.000 0.306 328 G C 1.208 175.749 174.900 -0.598 0.000 1.301 328 G CA 1.671 46.253 45.100 -0.864 0.000 0.974 328 G HN 1.327 nan 8.290 nan 0.000 0.547 329 T N 0.589 115.061 114.554 -0.137 0.000 2.833 329 T HA -0.066 4.284 4.350 0.000 0.000 0.269 329 T C 2.242 176.949 174.700 0.011 0.000 1.054 329 T CA 1.966 64.115 62.100 0.082 0.000 1.135 329 T CB -0.162 68.831 68.868 0.209 0.000 0.869 329 T HN 0.621 nan 8.240 nan 0.000 0.466 330 K N 0.797 121.182 120.400 -0.024 0.000 2.057 330 K HA -0.165 4.155 4.320 0.000 0.000 0.206 330 K C 2.489 179.062 176.600 -0.044 0.000 1.050 330 K CA 1.355 57.630 56.287 -0.021 0.000 0.935 330 K CB -0.079 32.408 32.500 -0.022 0.000 0.715 330 K HN 0.199 nan 8.250 nan 0.000 0.439 331 Q N 0.610 120.355 119.800 -0.091 0.000 2.079 331 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 331 Q C 2.029 177.984 176.000 -0.075 0.000 0.974 331 Q CA 1.857 57.603 55.803 -0.094 0.000 0.840 331 Q CB -0.168 28.488 28.738 -0.136 0.000 0.898 331 Q HN 0.325 nan 8.270 nan 0.000 0.430 332 M N -0.676 118.880 119.600 -0.074 0.000 2.086 332 M HA 0.019 4.499 4.480 0.000 0.000 0.261 332 M C 1.837 178.127 176.300 -0.018 0.000 1.067 332 M CA 2.312 57.598 55.300 -0.022 0.000 1.116 332 M CB -0.727 31.902 32.600 0.048 0.000 1.348 332 M HN 0.251 nan 8.290 nan 0.000 0.407 333 G N -0.852 107.946 108.800 -0.003 0.000 2.509 333 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 333 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 333 G C 1.083 175.977 174.900 -0.010 0.000 1.124 333 G CA 0.895 45.993 45.100 -0.003 0.000 0.776 333 G HN 0.464 nan 8.290 nan 0.000 0.547 334 D N 0.986 121.376 120.400 -0.016 0.000 2.149 334 D HA 0.023 4.663 4.640 0.000 0.000 0.201 334 D C 2.768 179.059 176.300 -0.015 0.000 0.972 334 D CA 1.031 55.023 54.000 -0.013 0.000 0.835 334 D CB -0.211 40.578 40.800 -0.020 0.000 0.966 334 D HN 0.292 nan 8.370 nan 0.000 0.476 335 A N 0.548 123.350 122.820 -0.029 0.000 1.930 335 A HA -0.128 4.192 4.320 0.000 0.000 0.217 335 A C 2.228 179.787 177.584 -0.043 0.000 1.175 335 A CA 1.086 53.102 52.037 -0.035 0.000 0.627 335 A CB -0.489 18.483 19.000 -0.047 0.000 0.815 335 A HN 0.131 nan 8.150 nan 0.000 0.443 336 M N -0.307 119.259 119.600 -0.058 0.000 2.108 336 M HA -0.146 4.334 4.480 0.000 0.000 0.261 336 M C 2.396 178.690 176.300 -0.011 0.000 1.066 336 M CA 1.790 57.038 55.300 -0.086 0.000 1.107 336 M CB -0.387 32.129 32.600 -0.140 0.000 1.356 336 M HN 0.371 nan 8.290 nan 0.000 0.406 337 S N 0.116 115.834 115.700 0.029 0.000 2.370 337 S HA -0.114 4.356 4.470 0.000 0.000 0.226 337 S C 1.861 176.557 174.600 0.160 0.000 1.033 337 S CA 1.221 59.472 58.200 0.084 0.000 1.011 337 S CB -0.342 62.881 63.200 0.038 0.000 0.852 337 S HN 0.434 nan 8.310 nan 0.000 0.457 338 R N 0.644 121.206 120.500 0.102 0.000 2.148 338 R HA 0.153 4.493 4.340 0.000 0.000 0.227 338 R C 0.910 177.330 176.300 0.200 0.000 1.103 338 R CA 0.653 56.826 56.100 0.121 0.000 0.983 338 R CB -0.195 30.133 30.300 0.046 0.000 0.874 338 R HN 0.430 nan 8.270 nan 0.000 0.451 339 G N 0.591 109.429 108.800 0.063 0.000 3.187 339 G HA2 -0.058 3.902 3.960 0.000 0.000 0.682 339 G HA3 -0.058 3.902 3.960 0.000 0.000 0.682 339 G C -0.818 173.974 174.900 -0.180 0.000 1.266 339 G CA -0.933 44.026 45.100 -0.236 0.000 0.902 339 G HN -0.028 nan 8.290 nan 0.000 0.589 340 M N 1.207 120.659 119.600 -0.247 0.000 2.550 340 M HA 0.590 5.070 4.480 0.000 0.000 0.292 340 M C 0.107 176.285 176.300 -0.204 0.000 1.221 340 M CA -1.174 54.011 55.300 -0.193 0.000 0.873 340 M CB 2.679 35.167 32.600 -0.187 0.000 1.727 340 M HN 0.362 nan 8.290 nan 0.000 0.459 341 V N 2.419 122.203 119.914 -0.218 0.000 2.465 341 V HA 0.247 4.367 4.120 0.000 0.000 0.279 341 V C -0.418 175.521 176.094 -0.258 0.000 1.045 341 V CA -0.722 61.424 62.300 -0.256 0.000 0.938 341 V CB 1.339 32.890 31.823 -0.455 0.000 0.986 341 V HN 0.606 nan 8.190 nan 0.000 0.467 342 L N 5.753 126.857 121.223 -0.199 0.000 2.361 342 L HA 0.603 4.943 4.340 0.000 0.000 0.278 342 L C 0.383 177.128 176.870 -0.208 0.000 1.113 342 L CA 0.554 55.268 54.840 -0.211 0.000 0.849 342 L CB 0.326 42.314 42.059 -0.118 0.000 1.155 342 L HN 0.780 nan 8.230 nan 0.000 0.452 343 A N 6.715 129.308 122.820 -0.379 0.000 2.350 343 A HA 0.858 5.178 4.320 0.000 0.000 0.324 343 A C -0.692 176.665 177.584 -0.377 0.000 1.118 343 A CA -0.666 51.148 52.037 -0.372 0.000 0.783 343 A CB 1.012 19.627 19.000 -0.642 0.000 1.236 343 A HN 0.750 nan 8.150 nan 0.000 0.457 344 M N 1.953 121.444 119.600 -0.182 0.000 2.393 344 M HA 0.512 4.992 4.480 0.000 0.000 0.299 344 M C -0.224 176.153 176.300 0.129 0.000 1.103 344 M CA -0.228 55.041 55.300 -0.051 0.000 0.910 344 M CB 2.593 35.114 32.600 -0.131 0.000 1.659 344 M HN 0.934 nan 8.290 nan 0.000 0.445 345 S N 1.530 117.432 115.700 0.336 0.000 2.671 345 S HA 0.925 5.395 4.470 0.000 0.000 0.277 345 S C -1.190 173.673 174.600 0.439 0.000 1.165 345 S CA -0.847 57.548 58.200 0.325 0.000 0.822 345 S CB 1.905 65.272 63.200 0.278 0.000 1.150 345 S HN 0.529 nan 8.310 nan 0.000 0.479 346 V N 0.924 121.045 119.914 0.344 0.000 2.588 346 V HA 0.900 5.020 4.120 0.000 0.000 0.304 346 V C -0.654 175.640 176.094 0.333 0.000 1.042 346 V CA -0.530 61.938 62.300 0.280 0.000 0.877 346 V CB 0.781 32.671 31.823 0.111 0.000 0.996 346 V HN 1.158 nan 8.190 nan 0.000 0.425 347 W N 3.745 125.053 121.300 0.015 0.000 2.989 347 W HA 0.774 5.434 4.660 0.000 0.000 0.344 347 W C -2.396 174.184 176.519 0.103 0.000 1.233 347 W CA -1.114 56.198 57.345 -0.054 0.000 1.187 347 W CB 1.244 30.689 29.460 -0.024 0.000 1.443 347 W HN 0.815 nan 8.180 nan 0.000 0.573 348 W N 0.744 122.123 121.300 0.132 0.000 3.060 348 W HA 0.775 5.435 4.660 0.000 0.000 0.346 348 W C -1.599 174.989 176.519 0.115 0.000 1.194 348 W CA -2.610 54.696 57.345 -0.065 0.000 1.105 348 W CB 0.660 30.089 29.460 -0.052 0.000 1.487 348 W HN 0.598 nan 8.180 nan 0.000 0.592 349 S N -0.164 115.792 115.700 0.426 0.000 2.668 349 S HA 0.262 4.732 4.470 0.000 0.000 0.277 349 S C -0.188 174.589 174.600 0.295 0.000 1.170 349 S CA -0.318 58.120 58.200 0.396 0.000 0.994 349 S CB 1.566 64.990 63.200 0.372 0.000 1.051 349 S HN 0.552 nan 8.310 nan 0.000 0.484 350 E N 3.172 123.530 120.200 0.262 0.000 2.427 350 E HA 0.187 4.537 4.350 0.000 0.000 0.196 350 E C 1.627 178.399 176.600 0.287 0.000 1.028 350 E CA 1.192 57.728 56.400 0.227 0.000 0.864 350 E CB -0.119 29.672 29.700 0.152 0.000 0.813 350 E HN 0.822 nan 8.360 nan 0.000 0.514 351 G N 0.174 109.107 108.800 0.221 0.000 2.608 351 G HA2 -0.096 3.864 3.960 0.000 0.000 0.210 351 G HA3 -0.096 3.864 3.960 0.000 0.000 0.210 351 G C 0.905 175.791 174.900 -0.023 0.000 1.139 351 G CA 0.712 45.878 45.100 0.110 0.000 0.812 351 G HN 0.361 nan 8.290 nan 0.000 0.529 352 D N -1.794 118.615 120.400 0.015 0.000 2.516 352 D HA 0.051 4.691 4.640 0.000 0.000 0.241 352 D C 0.583 176.803 176.300 -0.134 0.000 1.246 352 D CA -0.653 53.263 54.000 -0.141 0.000 0.808 352 D CB -0.332 40.499 40.800 0.051 0.000 1.147 352 D HN 0.102 nan 8.370 nan 0.000 0.527 353 F N 0.328 120.269 119.950 -0.016 0.000 3.074 353 F HA -0.236 4.291 4.527 0.000 0.000 0.289 353 F C 0.903 176.594 175.800 -0.181 0.000 0.863 353 F CA 0.395 58.337 58.000 -0.097 0.000 1.121 353 F CB -2.553 36.378 39.000 -0.114 0.000 1.169 353 F HN 0.121 nan 8.300 nan 0.000 0.570 354 M N -2.093 117.468 119.600 -0.065 0.000 2.872 354 M HA -0.267 4.213 4.480 0.000 0.000 0.200 354 M C 1.386 177.326 176.300 -0.599 0.000 0.582 354 M CA 0.954 55.970 55.300 -0.473 0.000 0.706 354 M CB -1.418 30.869 32.600 -0.523 0.000 2.560 354 M HN 0.515 nan 8.290 nan 0.000 0.476 355 A N 0.216 122.873 122.820 -0.272 0.000 1.986 355 A HA -0.180 4.140 4.320 0.000 0.000 0.220 355 A C 1.654 179.124 177.584 -0.189 0.000 1.171 355 A CA 1.990 53.922 52.037 -0.176 0.000 0.640 355 A CB -0.982 17.981 19.000 -0.062 0.000 0.811 355 A HN 1.014 nan 8.150 nan 0.000 0.451 356 W N -1.050 120.217 121.300 -0.054 0.000 2.392 356 W HA -0.037 4.623 4.660 0.000 0.000 0.279 356 W C 1.384 177.820 176.519 -0.140 0.000 1.225 356 W CA 1.043 58.338 57.345 -0.083 0.000 1.233 356 W CB -0.894 28.517 29.460 -0.082 0.000 1.122 356 W HN 0.317 nan 8.180 nan 0.000 0.561 357 L N 2.618 123.267 121.223 -0.956 0.000 2.145 357 L HA 0.012 4.352 4.340 0.000 0.000 0.201 357 L C 0.968 177.626 176.870 -0.353 0.000 1.075 357 L CA 2.490 56.850 54.840 -0.799 0.000 0.773 357 L CB -0.712 40.549 42.059 -1.330 0.000 0.936 357 L HN -0.010 nan 8.230 nan 0.000 0.451 358 D N -2.150 118.065 120.400 -0.308 0.000 2.673 358 D HA 0.181 4.821 4.640 0.000 0.000 0.278 358 D C -0.097 176.142 176.300 -0.101 0.000 1.393 358 D CA -0.217 53.687 54.000 -0.161 0.000 0.805 358 D CB -0.009 40.692 40.800 -0.166 0.000 1.110 358 D HN 0.339 nan 8.370 nan 0.000 0.476 359 Q N -0.272 119.476 119.800 -0.085 0.000 2.451 359 Q HA 0.556 4.896 4.340 0.000 0.000 0.281 359 Q C 0.674 176.661 176.000 -0.022 0.000 1.099 359 Q CA -0.800 54.975 55.803 -0.046 0.000 0.806 359 Q CB 2.548 31.259 28.738 -0.045 0.000 1.419 359 Q HN 0.151 nan 8.270 nan 0.000 0.427 360 G N 0.240 109.034 108.800 -0.010 0.000 2.634 360 G HA2 -0.375 3.585 3.960 0.000 0.000 0.318 360 G HA3 -0.375 3.585 3.960 0.000 0.000 0.318 360 G C 0.808 175.711 174.900 0.004 0.000 1.207 360 G CA 0.848 45.948 45.100 -0.001 0.000 0.987 360 G HN 1.008 nan 8.290 nan 0.000 0.547 361 V N -1.332 118.586 119.914 0.007 0.000 3.217 361 V HA 0.510 4.630 4.120 0.000 0.000 0.264 361 V C 2.751 178.855 176.094 0.017 0.000 1.135 361 V CA 2.190 64.496 62.300 0.009 0.000 1.142 361 V CB -0.590 31.235 31.823 0.003 0.000 0.754 361 V HN 1.953 nan 8.190 nan 0.000 0.484 362 A N 0.092 122.922 122.820 0.017 0.000 2.081 362 A HA 0.658 4.978 4.320 0.000 0.000 0.214 362 A C 1.359 178.953 177.584 0.017 0.000 1.158 362 A CA 1.113 53.164 52.037 0.024 0.000 0.724 362 A CB -0.322 18.685 19.000 0.012 0.000 0.826 362 A HN 1.075 nan 8.150 nan 0.000 0.463 363 G N -1.733 107.070 108.800 0.004 0.000 2.427 363 G HA2 0.437 4.397 3.960 0.000 0.000 0.306 363 G HA3 0.437 4.397 3.960 0.000 0.000 0.306 363 G C -3.024 171.879 174.900 0.004 0.000 1.280 363 G CA 0.203 45.307 45.100 0.007 0.000 0.837 363 G HN -0.158 nan 8.290 nan 0.000 0.482 364 P HA 0.314 nan 4.420 nan 0.000 0.263 364 P C -0.030 177.263 177.300 -0.012 0.000 1.448 364 P CA -0.116 62.986 63.100 0.004 0.000 0.983 364 P CB -0.003 31.707 31.700 0.017 0.000 1.481 365 c N 1.042 119.627 118.600 -0.025 0.000 2.364 365 c HA 0.427 4.997 4.570 0.000 0.000 0.356 365 c C 1.000 175.081 174.090 -0.016 0.000 1.201 365 c CA -0.162 56.149 56.329 -0.029 0.000 2.227 365 c CB 0.948 43.428 42.510 -0.049 0.000 2.387 365 c HN 0.334 nan 8.230 nan 0.000 0.546 366 D N 1.114 121.509 120.400 -0.009 0.000 2.440 366 D HA 0.437 5.077 4.640 0.000 0.000 0.269 366 D C 0.730 177.045 176.300 0.025 0.000 1.249 366 D CA -0.365 53.637 54.000 0.003 0.000 1.055 366 D CB 0.491 41.292 40.800 0.002 0.000 1.104 366 D HN 0.518 nan 8.370 nan 0.000 0.561 367 A N -1.437 121.406 122.820 0.038 0.000 2.238 367 A HA 0.161 4.481 4.320 0.000 0.000 0.208 367 A C 1.449 179.145 177.584 0.186 0.000 1.177 367 A CA 1.309 53.389 52.037 0.073 0.000 0.804 367 A CB -0.835 18.185 19.000 0.033 0.000 0.823 367 A HN 0.683 nan 8.150 nan 0.000 0.482 368 T N -3.864 110.771 114.554 0.134 0.000 3.029 368 T HA 0.042 4.392 4.350 0.000 0.000 0.256 368 T C 1.302 175.960 174.700 -0.070 0.000 0.914 368 T CA 0.576 62.746 62.100 0.117 0.000 0.880 368 T CB -0.430 68.470 68.868 0.053 0.000 1.246 368 T HN 0.554 nan 8.240 nan 0.000 0.523 369 E N 1.792 121.956 120.200 -0.061 0.000 2.204 369 E HA 0.039 4.389 4.350 0.000 0.000 0.195 369 E C 2.190 178.669 176.600 -0.201 0.000 0.990 369 E CA 1.126 57.453 56.400 -0.121 0.000 0.821 369 E CB -0.766 28.887 29.700 -0.079 0.000 0.750 369 E HN 0.550 nan 8.360 nan 0.000 0.477 370 G N 1.613 110.302 108.800 -0.186 0.000 2.572 370 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 370 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 370 G C 0.488 175.029 174.900 -0.599 0.000 1.133 370 G CA 0.082 45.043 45.100 -0.232 0.000 0.791 370 G HN 0.219 nan 8.290 nan 0.000 0.538 371 D N 0.972 120.678 120.400 -1.157 0.000 2.533 371 D HA 0.013 4.653 4.640 0.000 0.000 0.236 371 D C -1.082 174.663 176.300 -0.924 0.000 1.137 371 D CA -1.295 51.690 54.000 -1.692 0.000 0.867 371 D CB 1.667 41.675 40.800 -1.319 0.000 1.170 371 D HN 0.015 nan 8.370 nan 0.000 0.474 372 P HA -0.195 nan 4.420 nan 0.000 0.216 372 P C 1.284 178.093 177.300 -0.817 0.000 1.150 372 P CA 1.508 63.891 63.100 -1.195 0.000 0.843 372 P CB 0.054 30.746 31.700 -1.680 0.000 0.787 373 K N -0.570 119.499 120.400 -0.551 0.000 2.147 373 K HA -0.159 4.162 4.320 0.000 0.000 0.205 373 K C 1.461 177.895 176.600 -0.276 0.000 1.049 373 K CA 1.480 57.565 56.287 -0.336 0.000 0.936 373 K CB -0.383 31.964 32.500 -0.255 0.000 0.722 373 K HN 0.069 nan 8.250 nan 0.000 0.446 374 N N 1.078 119.587 118.700 -0.319 0.000 2.336 374 N HA -0.014 4.726 4.740 0.000 0.000 0.177 374 N C 2.051 177.430 175.510 -0.218 0.000 1.018 374 N CA 0.874 53.784 53.050 -0.234 0.000 0.878 374 N CB -0.145 38.203 38.487 -0.232 0.000 0.997 374 N HN 0.210 nan 8.380 nan 0.000 0.433 375 I N 1.561 121.957 120.570 -0.290 0.000 2.145 375 I HA -0.263 3.907 4.170 0.000 0.000 0.244 375 I C 2.208 178.261 176.117 -0.107 0.000 1.075 375 I CA 1.364 62.544 61.300 -0.200 0.000 1.332 375 I CB -0.584 37.273 38.000 -0.237 0.000 1.033 375 I HN 0.005 nan 8.210 nan 0.000 0.410 376 V N -1.703 118.141 119.914 -0.117 0.000 2.970 376 V HA -0.155 3.965 4.120 0.000 0.000 0.260 376 V C 2.150 178.223 176.094 -0.036 0.000 1.100 376 V CA 1.248 63.532 62.300 -0.026 0.000 1.122 376 V CB -0.863 30.963 31.823 0.005 0.000 0.721 376 V HN 0.365 nan 8.190 nan 0.000 0.483 377 K N 0.756 121.116 120.400 -0.068 0.000 2.007 377 K HA 0.015 4.335 4.320 0.000 0.000 0.206 377 K C 2.167 178.742 176.600 -0.041 0.000 1.047 377 K CA 1.594 57.849 56.287 -0.054 0.000 0.937 377 K CB -0.467 31.992 32.500 -0.069 0.000 0.718 377 K HN 0.417 nan 8.250 nan 0.000 0.438 378 V N 0.668 120.552 119.914 -0.050 0.000 2.295 378 V HA -0.195 3.925 4.120 0.000 0.000 0.246 378 V C 0.862 176.943 176.094 -0.021 0.000 1.049 378 V CA 1.359 63.636 62.300 -0.038 0.000 1.024 378 V CB -0.308 31.486 31.823 -0.048 0.000 0.648 378 V HN 0.370 nan 8.190 nan 0.000 0.447 379 Q N 0.004 119.796 119.800 -0.012 0.000 2.337 379 Q HA 0.300 4.640 4.340 0.000 0.000 0.260 379 Q C -2.119 173.897 176.000 0.027 0.000 0.982 379 Q CA -1.887 53.922 55.803 0.009 0.000 0.734 379 Q CB 2.269 31.016 28.738 0.015 0.000 1.272 379 Q HN 0.116 nan 8.270 nan 0.000 0.461 380 P HA -0.103 nan 4.420 nan 0.000 0.217 380 P C -0.461 176.874 177.300 0.057 0.000 1.150 380 P CA 1.026 64.147 63.100 0.035 0.000 0.832 380 P CB 0.409 32.122 31.700 0.021 0.000 0.787 381 N N 0.041 118.770 118.700 0.047 0.000 2.841 381 N HA 0.262 5.002 4.740 0.000 0.000 0.257 381 N C -2.773 172.763 175.510 0.044 0.000 1.396 381 N CA -1.361 51.717 53.050 0.046 0.000 0.823 381 N CB 1.199 39.702 38.487 0.026 0.000 1.162 381 N HN 0.093 nan 8.380 nan 0.000 0.503 382 P HA 0.020 nan 4.420 nan 0.000 0.267 382 P C -0.225 177.093 177.300 0.029 0.000 1.205 382 P CA 0.470 63.608 63.100 0.063 0.000 0.765 382 P CB 0.691 32.463 31.700 0.120 0.000 0.828 383 E N 1.255 121.467 120.200 0.020 0.000 2.447 383 E HA 0.736 5.086 4.350 0.000 0.000 0.279 383 E C -1.920 174.672 176.600 -0.013 0.000 1.053 383 E CA -1.176 55.226 56.400 0.003 0.000 0.840 383 E CB 1.774 31.474 29.700 -0.001 0.000 1.409 383 E HN 0.196 nan 8.360 nan 0.000 0.461 384 V N 0.187 120.072 119.914 -0.048 0.000 3.000 384 V HA 0.561 4.681 4.120 0.000 0.000 0.300 384 V C -1.790 174.184 176.094 -0.199 0.000 1.251 384 V CA -0.099 62.112 62.300 -0.148 0.000 0.972 384 V CB 2.526 34.219 31.823 -0.217 0.000 1.065 384 V HN 0.867 nan 8.190 nan 0.000 0.431 385 T N 6.905 121.306 114.554 -0.255 0.000 2.847 385 T HA 0.618 4.968 4.350 0.000 0.000 0.291 385 T C -1.033 173.533 174.700 -0.224 0.000 0.998 385 T CA 0.031 62.033 62.100 -0.163 0.000 0.967 385 T CB 0.608 69.436 68.868 -0.066 0.000 0.954 385 T HN 0.403 nan 8.240 nan 0.000 0.441 386 F N 2.761 122.744 119.950 0.054 0.000 2.404 386 F HA 0.658 5.185 4.527 0.000 0.000 0.339 386 F C 1.062 176.893 175.800 0.052 0.000 1.105 386 F CA -0.463 57.576 58.000 0.065 0.000 1.087 386 F CB 1.472 40.485 39.000 0.023 0.000 1.143 386 F HN 0.573 nan 8.300 nan 0.000 0.491 387 S N 0.924 116.776 115.700 0.253 0.000 2.671 387 S HA 0.452 4.923 4.470 0.000 0.000 0.277 387 S C -0.517 174.168 174.600 0.141 0.000 1.165 387 S CA -1.181 57.109 58.200 0.150 0.000 0.822 387 S CB 1.453 64.703 63.200 0.084 0.000 1.150 387 S HN 0.660 nan 8.310 nan 0.000 0.479 388 N N -0.055 118.724 118.700 0.131 0.000 2.705 388 N HA -0.164 4.576 4.740 0.000 0.000 0.255 388 N C -0.933 174.648 175.510 0.119 0.000 1.008 388 N CA 0.468 53.609 53.050 0.153 0.000 0.742 388 N CB -1.636 36.876 38.487 0.041 0.000 0.906 388 N HN 0.702 nan 8.380 nan 0.000 0.541 389 I N 1.446 122.073 120.570 0.095 0.000 2.533 389 I HA 0.051 4.221 4.170 0.000 0.000 0.284 389 I C 0.831 176.918 176.117 -0.050 0.000 1.109 389 I CA 0.208 61.467 61.300 -0.068 0.000 1.412 389 I CB 0.378 38.322 38.000 -0.093 0.000 1.396 389 I HN 0.174 nan 8.210 nan 0.000 0.543 390 R N 6.840 127.210 120.500 -0.217 0.000 2.538 390 R HA 0.667 5.007 4.340 0.000 0.000 0.292 390 R C -1.528 174.641 176.300 -0.219 0.000 1.008 390 R CA -0.835 55.211 56.100 -0.090 0.000 0.896 390 R CB 1.434 31.731 30.300 -0.004 0.000 1.187 390 R HN 0.372 nan 8.270 nan 0.000 0.440 391 I N 1.122 121.635 120.570 -0.094 0.000 2.493 391 I HA 0.795 4.965 4.170 0.000 0.000 0.298 391 I C 0.525 176.677 176.117 0.058 0.000 0.998 391 I CA -0.165 61.142 61.300 0.011 0.000 1.137 391 I CB 2.253 40.324 38.000 0.117 0.000 1.310 391 I HN 0.960 nan 8.210 nan 0.000 0.445 392 G N 3.375 112.227 108.800 0.087 0.000 2.317 392 G HA2 0.255 4.215 3.960 0.000 0.000 0.293 392 G HA3 0.255 4.215 3.960 0.000 0.000 0.293 392 G C -1.716 173.225 174.900 0.068 0.000 1.287 392 G CA -0.986 44.156 45.100 0.069 0.000 0.850 392 G HN 0.576 nan 8.290 nan 0.000 0.515 393 E N -0.079 120.149 120.200 0.047 0.000 2.398 393 E HA 0.386 4.736 4.350 0.000 0.000 0.263 393 E C 0.172 176.790 176.600 0.029 0.000 1.046 393 E CA -0.410 56.014 56.400 0.039 0.000 0.908 393 E CB 1.362 31.077 29.700 0.025 0.000 0.963 393 E HN 0.418 nan 8.360 nan 0.000 0.431 394 I N 2.615 123.199 120.570 0.024 0.000 2.828 394 I HA -0.075 4.095 4.170 0.000 0.000 0.292 394 I C 1.386 177.500 176.117 -0.005 0.000 1.206 394 I CA 1.493 62.794 61.300 0.002 0.000 1.420 394 I CB -0.235 37.751 38.000 -0.024 0.000 1.368 394 I HN 0.998 nan 8.210 nan 0.000 0.556 395 G N 4.150 112.950 108.800 0.001 0.000 2.157 395 G HA2 -0.284 3.677 3.960 0.000 0.000 0.239 395 G HA3 -0.284 3.677 3.960 0.000 0.000 0.239 395 G C 0.647 175.550 174.900 0.005 0.000 0.982 395 G CA 0.425 45.527 45.100 0.003 0.000 0.650 395 G HN 0.770 nan 8.290 nan 0.000 0.527 396 S N -1.267 114.437 115.700 0.006 0.000 2.632 396 S HA 0.233 4.703 4.470 0.000 0.000 0.237 396 S C 1.891 176.485 174.600 -0.009 0.000 1.037 396 S CA 1.349 59.549 58.200 0.000 0.000 1.009 396 S CB 0.245 63.448 63.200 0.005 0.000 0.974 396 S HN 1.188 nan 8.310 nan 0.000 0.544 397 T N 0.293 114.840 114.554 -0.011 0.000 3.031 397 T HA 0.227 4.577 4.350 0.000 0.000 0.254 397 T C 1.088 175.759 174.700 -0.049 0.000 1.060 397 T CA 0.694 62.773 62.100 -0.036 0.000 1.135 397 T CB -0.424 68.418 68.868 -0.043 0.000 0.896 397 T HN 0.459 nan 8.240 nan 0.000 0.472 398 S N 0.000 115.687 115.700 -0.022 0.000 2.498 398 S HA 0.000 4.470 4.470 0.000 0.000 0.327 398 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 398 S CB 0.000 63.213 63.200 0.021 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517