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_B 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 0.000 174.589 174.700 -0.186 0.000 1.109 2 T CA 0.000 62.030 62.100 -0.117 0.000 1.349 2 T CB 0.000 68.830 68.868 -0.064 0.000 0.612 3 P HA 0.161 nan 4.420 nan 0.000 0.264 3 P C -0.084 177.071 177.300 -0.242 0.000 1.183 3 P CA -0.044 62.783 63.100 -0.454 0.000 0.763 3 P CB 0.438 31.681 31.700 -0.761 0.000 0.807 4 D N 2.708 122.989 120.400 -0.199 0.000 2.425 4 D HA 0.080 4.720 4.640 -0.000 0.000 0.274 4 D C 0.559 176.832 176.300 -0.046 0.000 1.242 4 D CA -0.092 53.854 54.000 -0.090 0.000 1.060 4 D CB 0.244 41.009 40.800 -0.058 0.000 1.112 4 D HN 0.089 nan 8.370 nan 0.000 0.561 5 K N -0.863 119.532 120.400 -0.008 0.000 2.404 5 K HA 0.456 4.776 4.320 -0.000 0.000 0.194 5 K C 0.487 177.116 176.600 0.047 0.000 1.023 5 K CA -0.087 56.212 56.287 0.020 0.000 1.094 5 K CB -0.427 32.078 32.500 0.009 0.000 0.841 5 K HN 0.465 nan 8.250 nan 0.000 0.523 6 A N 2.564 125.417 122.820 0.055 0.000 2.445 6 A HA 0.186 4.506 4.320 -0.000 0.000 0.242 6 A C 0.034 177.691 177.584 0.121 0.000 1.075 6 A CA -0.500 51.581 52.037 0.073 0.000 0.777 6 A CB 0.049 19.087 19.000 0.063 0.000 1.013 6 A HN 0.425 nan 8.150 nan 0.000 0.493 7 K N 1.349 121.807 120.400 0.096 0.000 2.350 7 K HA 0.293 4.613 4.320 -0.000 0.000 0.279 7 K C -0.432 176.240 176.600 0.121 0.000 1.027 7 K CA -0.143 56.207 56.287 0.106 0.000 0.969 7 K CB 0.737 33.278 32.500 0.067 0.000 0.954 7 K HN 0.574 nan 8.250 nan 0.000 0.474 8 E N 3.031 123.306 120.200 0.125 0.000 2.109 8 E HA 0.040 4.390 4.350 -0.000 0.000 0.278 8 E C -1.131 175.386 176.600 -0.138 0.000 0.954 8 E CA -0.258 56.144 56.400 0.002 0.000 0.779 8 E CB 1.151 30.756 29.700 -0.159 0.000 1.093 8 E HN 0.532 nan 8.360 nan 0.000 0.401 9 Q N 3.559 123.322 119.800 -0.061 0.000 2.563 9 Q HA 0.211 4.551 4.340 -0.000 0.000 0.232 9 Q C -1.113 174.753 176.000 -0.223 0.000 1.106 9 Q CA -0.573 55.174 55.803 -0.093 0.000 0.913 9 Q CB 0.619 29.358 28.738 0.001 0.000 1.175 9 Q HN 0.633 nan 8.270 nan 0.000 0.540 10 H N 2.028 120.957 119.070 -0.235 0.000 2.848 10 H HA 0.124 4.680 4.556 -0.000 0.000 0.317 10 H C -2.107 173.071 175.328 -0.249 0.000 1.046 10 H CA -1.775 54.029 56.048 -0.407 0.000 1.470 10 H CB -0.037 29.572 29.762 -0.256 0.000 1.483 10 H HN 0.342 nan 8.280 nan 0.000 0.548 11 P HA -0.036 nan 4.420 nan 0.000 0.264 11 P C -0.161 177.133 177.300 -0.011 0.000 1.193 11 P CA -0.031 62.982 63.100 -0.146 0.000 0.763 11 P CB 0.561 32.132 31.700 -0.215 0.000 0.810 12 K N 2.810 123.189 120.400 -0.035 0.000 2.270 12 K HA 0.368 4.688 4.320 -0.000 0.000 0.276 12 K C -0.873 175.579 176.600 -0.247 0.000 1.023 12 K CA -0.375 55.761 56.287 -0.252 0.000 0.955 12 K CB 0.153 32.548 32.500 -0.174 0.000 0.975 12 K HN 0.279 nan 8.250 nan 0.000 0.471 13 L N 3.391 124.411 121.223 -0.340 0.000 2.439 13 L HA 0.298 4.638 4.340 -0.000 0.000 0.270 13 L C -1.081 175.632 176.870 -0.263 0.000 0.972 13 L CA -0.220 54.485 54.840 -0.224 0.000 0.836 13 L CB 1.841 43.807 42.059 -0.156 0.000 1.255 13 L HN 0.741 nan 8.230 nan 0.000 0.404 14 E N 2.527 122.593 120.200 -0.224 0.000 2.259 14 E HA 0.525 4.875 4.350 -0.000 0.000 0.281 14 E C -0.807 175.529 176.600 -0.440 0.000 1.027 14 E CA -0.184 56.025 56.400 -0.318 0.000 0.838 14 E CB 0.840 30.393 29.700 -0.246 0.000 1.066 14 E HN 0.724 nan 8.360 nan 0.000 0.401 15 T N 0.936 115.141 114.554 -0.582 0.000 2.887 15 T HA 0.528 4.878 4.350 -0.000 0.000 0.292 15 T C -1.079 173.115 174.700 -0.844 0.000 1.087 15 T CA -0.713 61.053 62.100 -0.556 0.000 1.009 15 T CB 0.748 69.479 68.868 -0.229 0.000 1.203 15 T HN 0.341 nan 8.240 nan 0.000 0.518 16 Y N -0.620 119.645 120.300 -0.058 0.000 2.512 16 Y HA 0.752 5.302 4.550 -0.000 0.000 0.348 16 Y C 0.139 176.018 175.900 -0.036 0.000 0.990 16 Y CA -1.381 56.692 58.100 -0.045 0.000 1.033 16 Y CB 1.763 40.195 38.460 -0.048 0.000 1.259 16 Y HN 0.392 nan 8.280 nan 0.000 0.461 17 R N 1.423 121.987 120.500 0.108 0.000 2.445 17 R HA 0.722 5.062 4.340 -0.000 0.000 0.308 17 R C -1.419 174.926 176.300 0.074 0.000 0.961 17 R CA -0.731 55.413 56.100 0.072 0.000 0.862 17 R CB 1.173 31.502 30.300 0.049 0.000 1.144 17 R HN 0.780 nan 8.270 nan 0.000 0.447 18 c N 0.705 119.339 118.600 0.057 0.000 2.707 18 c HA 0.841 5.411 4.570 -0.000 0.000 0.313 18 c C 0.055 174.163 174.090 0.031 0.000 1.209 18 c CA -0.696 55.656 56.329 0.040 0.000 1.635 18 c CB 2.136 44.660 42.510 0.024 0.000 2.206 18 c HN 0.911 nan 8.230 nan 0.000 0.485 19 T N -1.388 113.178 114.554 0.021 0.000 2.916 19 T HA 0.406 4.756 4.350 -0.000 0.000 0.305 19 T C 0.386 175.090 174.700 0.007 0.000 1.119 19 T CA -0.768 61.342 62.100 0.015 0.000 1.008 19 T CB 1.546 70.423 68.868 0.015 0.000 1.129 19 T HN 0.624 nan 8.240 nan 0.000 0.480 20 K N 0.926 121.328 120.400 0.004 0.000 2.032 20 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 20 K C 2.460 179.060 176.600 -0.001 0.000 1.048 20 K CA 1.628 57.915 56.287 -0.001 0.000 0.927 20 K CB -0.598 31.901 32.500 -0.003 0.000 0.712 20 K HN 0.755 nan 8.250 nan 0.000 0.441 21 A N 0.845 123.666 122.820 0.001 0.000 1.969 21 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 21 A C 1.885 179.470 177.584 0.002 0.000 1.169 21 A CA 1.763 53.800 52.037 0.001 0.000 0.635 21 A CB -0.049 18.953 19.000 0.002 0.000 0.810 21 A HN 0.277 nan 8.150 nan 0.000 0.445 22 S N -1.990 113.713 115.700 0.005 0.000 2.578 22 S HA 0.483 4.953 4.470 -0.000 0.000 0.228 22 S C 1.024 175.627 174.600 0.005 0.000 1.022 22 S CA 0.414 58.618 58.200 0.006 0.000 0.967 22 S CB 0.260 63.466 63.200 0.011 0.000 0.914 22 S HN 1.684 nan 8.310 nan 0.000 0.515 23 G N 1.079 109.881 108.800 0.003 0.000 2.584 23 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.229 23 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.229 23 G C -0.346 174.559 174.900 0.009 0.000 1.320 23 G CA -0.476 44.621 45.100 -0.003 0.000 0.891 23 G HN 0.565 nan 8.290 nan 0.000 0.573 24 c N 0.194 118.794 118.600 0.001 0.000 2.319 24 c HA 0.786 5.356 4.570 -0.000 0.000 0.335 24 c C 0.455 174.600 174.090 0.092 0.000 1.274 24 c CA -0.440 55.913 56.329 0.041 0.000 1.806 24 c CB 0.958 43.459 42.510 -0.015 0.000 2.329 24 c HN 0.723 nan 8.230 nan 0.000 0.524 25 K N 2.541 123.026 120.400 0.141 0.000 2.292 25 K HA 0.323 4.643 4.320 -0.000 0.000 0.257 25 K C -0.004 176.705 176.600 0.182 0.000 0.940 25 K CA -0.364 56.007 56.287 0.140 0.000 0.811 25 K CB 0.940 33.481 32.500 0.069 0.000 1.120 25 K HN 0.695 nan 8.250 nan 0.000 0.428 26 K N 3.305 123.817 120.400 0.187 0.000 2.436 26 K HA 0.065 4.385 4.320 -0.000 0.000 0.275 26 K C -0.742 175.784 176.600 -0.123 0.000 0.999 26 K CA 0.204 56.464 56.287 -0.044 0.000 0.980 26 K CB 0.650 33.185 32.500 0.059 0.000 0.919 26 K HN 0.418 nan 8.250 nan 0.000 0.484 27 Q N 2.269 121.921 119.800 -0.247 0.000 2.372 27 Q HA 0.240 4.580 4.340 -0.000 0.000 0.273 27 Q C -0.997 174.875 176.000 -0.214 0.000 1.078 27 Q CA -0.816 54.881 55.803 -0.177 0.000 0.806 27 Q CB 2.303 30.949 28.738 -0.153 0.000 1.332 27 Q HN 0.673 nan 8.270 nan 0.000 0.435 28 T N 2.475 116.933 114.554 -0.161 0.000 2.771 28 T HA 0.466 4.816 4.350 -0.000 0.000 0.291 28 T C -0.304 174.249 174.700 -0.244 0.000 0.954 28 T CA -0.278 61.686 62.100 -0.226 0.000 1.045 28 T CB 0.282 69.051 68.868 -0.165 0.000 0.917 28 T HN 0.426 nan 8.240 nan 0.000 0.484 29 N N 0.853 119.320 118.700 -0.389 0.000 2.321 29 N HA 0.608 5.348 4.740 -0.000 0.000 0.290 29 N C -1.636 173.514 175.510 -0.599 0.000 1.212 29 N CA -0.699 52.165 53.050 -0.310 0.000 0.767 29 N CB 1.741 40.118 38.487 -0.184 0.000 1.494 29 N HN 0.480 nan 8.380 nan 0.000 0.479 30 Y N 0.275 120.512 120.300 -0.104 0.000 2.549 30 Y HA 0.564 5.114 4.550 -0.000 0.000 0.339 30 Y C -0.302 175.529 175.900 -0.115 0.000 1.053 30 Y CA -0.828 57.190 58.100 -0.137 0.000 1.105 30 Y CB 1.254 39.575 38.460 -0.232 0.000 1.258 30 Y HN 0.159 nan 8.280 nan 0.000 0.478 31 I N 2.261 122.857 120.570 0.043 0.000 2.441 31 I HA 0.432 4.602 4.170 -0.000 0.000 0.295 31 I C -0.974 175.199 176.117 0.094 0.000 0.994 31 I CA -0.803 60.513 61.300 0.026 0.000 1.144 31 I CB 1.619 39.607 38.000 -0.020 0.000 1.314 31 I HN 0.317 nan 8.210 nan 0.000 0.445 32 V N 5.846 125.872 119.914 0.187 0.000 2.638 32 V HA 0.750 4.870 4.120 -0.000 0.000 0.306 32 V C 0.021 176.326 176.094 0.352 0.000 1.052 32 V CA -0.509 62.031 62.300 0.399 0.000 0.885 32 V CB 1.905 33.964 31.823 0.392 0.000 0.999 32 V HN 0.889 nan 8.190 nan 0.000 0.424 33 A N 4.341 127.436 122.820 0.458 0.000 2.407 33 A HA 0.416 4.736 4.320 -0.000 0.000 0.248 33 A C 0.201 177.935 177.584 0.249 0.000 1.082 33 A CA 0.043 52.175 52.037 0.159 0.000 0.785 33 A CB 0.090 18.977 19.000 -0.188 0.000 1.020 33 A HN 1.066 nan 8.150 nan 0.000 0.489 34 D N 1.235 121.669 120.400 0.057 0.000 2.474 34 D HA 0.206 4.846 4.640 -0.000 0.000 0.232 34 D C 1.385 177.907 176.300 0.370 0.000 1.177 34 D CA 1.074 55.228 54.000 0.257 0.000 0.876 34 D CB 0.614 41.461 40.800 0.078 0.000 1.208 34 D HN 0.612 nan 8.370 nan 0.000 0.464 35 A N 2.919 125.929 122.820 0.316 0.000 1.917 35 A HA -0.106 4.213 4.320 -0.000 0.000 0.219 35 A C 2.179 179.851 177.584 0.147 0.000 1.182 35 A CA 2.137 54.270 52.037 0.161 0.000 0.633 35 A CB -1.400 17.628 19.000 0.046 0.000 0.819 35 A HN 0.719 nan 8.150 nan 0.000 0.448 36 G N 0.124 108.997 108.800 0.123 0.000 2.529 36 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 36 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 36 G C 1.458 176.400 174.900 0.071 0.000 1.177 36 G CA 1.260 46.413 45.100 0.089 0.000 0.773 36 G HN 0.516 nan 8.290 nan 0.000 0.573 37 I N 0.063 120.665 120.570 0.053 0.000 2.700 37 I HA -0.121 4.049 4.170 -0.000 0.000 0.261 37 I C 2.306 178.376 176.117 -0.077 0.000 1.219 37 I CA 0.693 61.969 61.300 -0.040 0.000 1.463 37 I CB -0.196 37.742 38.000 -0.103 0.000 1.092 37 I HN 0.179 nan 8.210 nan 0.000 0.452 38 H N 0.714 119.742 119.070 -0.070 0.000 2.428 38 H HA 0.145 4.700 4.556 -0.000 0.000 0.296 38 H C 0.984 176.268 175.328 -0.072 0.000 1.062 38 H CA 0.964 56.965 56.048 -0.078 0.000 1.350 38 H CB 0.064 29.813 29.762 -0.021 0.000 1.403 38 H HN 0.322 nan 8.280 nan 0.000 0.533 39 G N 0.176 109.013 108.800 0.061 0.000 3.224 39 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.684 39 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.684 39 G C -0.785 174.115 174.900 -0.001 0.000 1.180 39 G CA -0.545 44.565 45.100 0.017 0.000 1.099 39 G HN 0.202 nan 8.290 nan 0.000 0.476 40 I N 2.581 123.149 120.570 -0.003 0.000 2.359 40 I HA 0.558 4.728 4.170 -0.000 0.000 0.284 40 I C 0.648 176.780 176.117 0.027 0.000 1.018 40 I CA -0.498 60.785 61.300 -0.028 0.000 1.173 40 I CB 1.350 39.297 38.000 -0.088 0.000 1.326 40 I HN 0.450 nan 8.210 nan 0.000 0.462 41 R N 4.115 124.624 120.500 0.015 0.000 2.867 41 R HA 0.525 4.865 4.340 -0.000 0.000 0.268 41 R C -0.847 175.472 176.300 0.030 0.000 1.014 41 R CA -0.807 55.311 56.100 0.031 0.000 0.946 41 R CB 2.142 32.453 30.300 0.018 0.000 1.208 41 R HN 0.504 nan 8.270 nan 0.000 0.477 42 Q N 1.029 120.850 119.800 0.035 0.000 2.249 42 Q HA 0.203 4.543 4.340 -0.000 0.000 0.226 42 Q C 0.415 176.425 176.000 0.017 0.000 0.983 42 Q CA -0.700 55.120 55.803 0.029 0.000 0.930 42 Q CB 0.872 29.629 28.738 0.031 0.000 1.193 42 Q HN 0.190 nan 8.270 nan 0.000 0.508 43 K N 1.277 121.685 120.400 0.012 0.000 2.283 43 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 43 K C 1.056 177.661 176.600 0.008 0.000 1.048 43 K CA 0.802 57.093 56.287 0.007 0.000 0.948 43 K CB -0.182 32.321 32.500 0.005 0.000 0.742 43 K HN 0.616 nan 8.250 nan 0.000 0.458 44 N N -0.310 118.397 118.700 0.011 0.000 2.362 44 N HA 0.009 4.749 4.740 -0.000 0.000 0.204 44 N C 0.956 176.473 175.510 0.012 0.000 1.166 44 N CA 0.789 53.845 53.050 0.010 0.000 0.831 44 N CB 0.069 38.562 38.487 0.011 0.000 1.008 44 N HN 0.155 nan 8.380 nan 0.000 0.472 45 G N -1.229 107.578 108.800 0.013 0.000 2.189 45 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.267 45 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.267 45 G C 0.432 175.344 174.900 0.019 0.000 0.975 45 G CA 0.464 45.573 45.100 0.014 0.000 0.644 45 G HN 0.874 nan 8.290 nan 0.000 0.537 46 A N 0.053 122.886 122.820 0.022 0.000 2.366 46 A HA 0.693 5.013 4.320 -0.000 0.000 0.250 46 A C 1.199 178.806 177.584 0.037 0.000 1.099 46 A CA 0.995 53.049 52.037 0.028 0.000 0.794 46 A CB 0.247 19.263 19.000 0.026 0.000 1.056 46 A HN 1.747 nan 8.150 nan 0.000 0.499 47 G N -2.037 106.790 108.800 0.045 0.000 2.488 47 G HA2 0.412 4.372 3.960 -0.000 0.000 0.318 47 G HA3 0.412 4.372 3.960 -0.000 0.000 0.318 47 G C 0.072 175.020 174.900 0.080 0.000 1.188 47 G CA -0.159 44.980 45.100 0.065 0.000 0.944 47 G HN 0.785 nan 8.290 nan 0.000 0.495 48 c N 0.289 118.964 118.600 0.126 0.000 2.589 48 c HA 0.695 5.265 4.570 -0.000 0.000 0.307 48 c C 1.155 175.301 174.090 0.093 0.000 1.328 48 c CA 0.283 56.695 56.329 0.138 0.000 1.742 48 c CB -1.592 41.082 42.510 0.273 0.000 2.037 48 c HN 1.263 nan 8.230 nan 0.000 0.592 49 G N 0.541 109.391 108.800 0.084 0.000 2.334 49 G HA2 0.150 4.110 3.960 -0.000 0.000 0.566 49 G HA3 0.150 4.110 3.960 -0.000 0.000 0.566 49 G C -2.134 172.822 174.900 0.093 0.000 1.413 49 G CA -0.732 44.397 45.100 0.048 0.000 0.993 49 G HN 0.050 nan 8.290 nan 0.000 0.642 50 D N -0.598 119.851 120.400 0.083 0.000 2.252 50 D HA 0.439 5.079 4.640 -0.000 0.000 0.245 50 D C 0.019 176.420 176.300 0.168 0.000 1.009 50 D CA -0.161 53.919 54.000 0.133 0.000 0.870 50 D CB 1.681 42.552 40.800 0.118 0.000 1.251 50 D HN 0.584 nan 8.370 nan 0.000 0.460 51 W N 1.920 123.233 121.300 0.023 0.000 2.409 51 W HA 0.223 4.883 4.660 -0.000 0.000 0.338 51 W C 1.337 177.851 176.519 -0.009 0.000 1.273 51 W CA 1.746 59.095 57.345 0.006 0.000 1.299 51 W CB 0.218 29.658 29.460 -0.033 0.000 1.192 51 W HN 0.669 nan 8.180 nan 0.000 0.565 52 G N 2.489 110.891 108.800 -0.663 0.000 2.194 52 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.236 52 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.236 52 G C -0.021 174.710 174.900 -0.282 0.000 0.987 52 G CA 0.219 44.908 45.100 -0.686 0.000 0.635 52 G HN 0.691 nan 8.290 nan 0.000 0.520 53 Q N 0.606 120.307 119.800 -0.166 0.000 2.416 53 Q HA 0.569 4.909 4.340 -0.000 0.000 0.279 53 Q C 0.147 176.085 176.000 -0.104 0.000 1.101 53 Q CA -0.692 55.053 55.803 -0.095 0.000 0.830 53 Q CB 1.412 30.130 28.738 -0.034 0.000 1.402 53 Q HN 0.510 nan 8.270 nan 0.000 0.445 54 K N 0.924 121.266 120.400 -0.097 0.000 2.155 54 K HA 0.508 4.828 4.320 -0.000 0.000 0.237 54 K C -2.292 174.228 176.600 -0.133 0.000 1.040 54 K CA -1.591 54.621 56.287 -0.124 0.000 0.912 54 K CB -0.183 32.249 32.500 -0.113 0.000 1.137 54 K HN 0.332 nan 8.250 nan 0.000 0.498 55 P HA -0.067 nan 4.420 nan 0.000 0.274 55 P C -0.693 176.538 177.300 -0.116 0.000 1.256 55 P CA -0.429 62.540 63.100 -0.219 0.000 0.795 55 P CB 0.281 31.730 31.700 -0.419 0.000 1.038 56 N N 0.194 118.851 118.700 -0.071 0.000 2.301 56 N HA -0.111 4.629 4.740 -0.000 0.000 0.267 56 N C 1.288 176.773 175.510 -0.041 0.000 1.304 56 N CA 0.294 53.325 53.050 -0.031 0.000 0.851 56 N CB 0.524 39.012 38.487 0.000 0.000 1.070 56 N HN 0.340 nan 8.380 nan 0.000 0.483 57 A N 3.184 125.984 122.820 -0.033 0.000 1.969 57 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 57 A C 2.160 179.731 177.584 -0.022 0.000 1.169 57 A CA 1.997 54.015 52.037 -0.032 0.000 0.635 57 A CB -0.662 18.323 19.000 -0.026 0.000 0.810 57 A HN 0.845 nan 8.150 nan 0.000 0.445 58 T N -2.799 111.747 114.554 -0.013 0.000 2.896 58 T HA 0.217 4.567 4.350 -0.000 0.000 0.263 58 T C 1.845 176.542 174.700 -0.004 0.000 1.050 58 T CA 1.483 63.579 62.100 -0.007 0.000 1.140 58 T CB -0.325 68.542 68.868 -0.001 0.000 0.877 58 T HN 0.458 nan 8.240 nan 0.000 0.457 59 A N 0.014 122.833 122.820 -0.001 0.000 2.016 59 A HA 0.287 4.607 4.320 -0.000 0.000 0.217 59 A C 1.582 179.167 177.584 0.001 0.000 1.162 59 A CA 0.592 52.634 52.037 0.008 0.000 0.662 59 A CB -0.384 18.631 19.000 0.024 0.000 0.812 59 A HN 0.661 nan 8.150 nan 0.000 0.450 60 c N 0.202 118.790 118.600 -0.020 0.000 3.401 60 c HA 0.347 4.917 4.570 -0.000 0.000 0.204 60 c C -1.600 172.463 174.090 -0.045 0.000 1.522 60 c CA -0.749 55.557 56.329 -0.038 0.000 1.409 60 c CB 0.464 42.922 42.510 -0.087 0.000 1.967 60 c HN 0.453 nan 8.230 nan 0.000 0.496 61 P HA -0.052 nan 4.420 nan 0.000 0.221 61 P C -0.038 177.244 177.300 -0.030 0.000 1.150 61 P CA 1.646 64.729 63.100 -0.028 0.000 0.800 61 P CB 0.283 31.972 31.700 -0.019 0.000 0.787 62 D N -3.174 117.210 120.400 -0.027 0.000 2.615 62 D HA 0.125 4.765 4.640 -0.000 0.000 0.267 62 D C 0.774 177.062 176.300 -0.021 0.000 1.236 62 D CA -0.890 53.094 54.000 -0.026 0.000 0.839 62 D CB 0.609 41.398 40.800 -0.018 0.000 1.380 62 D HN -0.229 nan 8.370 nan 0.000 0.433 63 E N -0.027 120.163 120.200 -0.018 0.000 2.130 63 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 63 E C 1.755 178.364 176.600 0.014 0.000 0.998 63 E CA 1.695 58.092 56.400 -0.004 0.000 0.806 63 E CB -0.176 29.521 29.700 -0.005 0.000 0.738 63 E HN 0.518 nan 8.360 nan 0.000 0.459 64 A N -0.048 122.777 122.820 0.008 0.000 1.930 64 A HA -0.051 4.268 4.320 -0.000 0.000 0.215 64 A C 2.307 179.900 177.584 0.014 0.000 1.176 64 A CA 1.275 53.319 52.037 0.011 0.000 0.632 64 A CB -0.236 18.766 19.000 0.004 0.000 0.819 64 A HN 0.235 nan 8.150 nan 0.000 0.445 65 S N -1.109 114.596 115.700 0.009 0.000 2.368 65 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 65 S C 1.989 176.603 174.600 0.022 0.000 1.029 65 S CA 1.173 59.378 58.200 0.010 0.000 0.988 65 S CB -0.752 62.449 63.200 0.001 0.000 0.838 65 S HN 0.722 nan 8.310 nan 0.000 0.462 66 c N 1.890 120.505 118.600 0.026 0.000 2.413 66 c HA -0.059 4.511 4.570 -0.000 0.000 0.276 66 c C 3.004 177.159 174.090 0.107 0.000 1.236 66 c CA 0.903 57.267 56.329 0.059 0.000 1.735 66 c CB -1.446 41.081 42.510 0.030 0.000 2.031 66 c HN 0.619 nan 8.230 nan 0.000 0.474 67 A N -0.192 122.679 122.820 0.085 0.000 1.940 67 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 67 A C 2.267 179.876 177.584 0.041 0.000 1.176 67 A CA 2.178 54.258 52.037 0.072 0.000 0.631 67 A CB -0.639 18.389 19.000 0.048 0.000 0.814 67 A HN 0.783 nan 8.150 nan 0.000 0.446 68 K N -0.970 119.449 120.400 0.031 0.000 2.098 68 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 68 K C 1.393 178.005 176.600 0.019 0.000 1.051 68 K CA 1.156 57.453 56.287 0.016 0.000 0.957 68 K CB -0.158 32.349 32.500 0.011 0.000 0.738 68 K HN 0.365 nan 8.250 nan 0.000 0.447 69 N N 0.303 119.022 118.700 0.031 0.000 2.354 69 N HA -0.034 4.706 4.740 -0.000 0.000 0.179 69 N C -0.073 175.463 175.510 0.044 0.000 1.021 69 N CA 0.499 53.568 53.050 0.032 0.000 0.887 69 N CB -0.114 38.392 38.487 0.031 0.000 0.974 69 N HN 0.139 nan 8.380 nan 0.000 0.437 70 c N 2.922 121.565 118.600 0.072 0.000 2.246 70 c HA 0.426 4.996 4.570 -0.000 0.000 0.329 70 c C 0.061 174.157 174.090 0.010 0.000 1.221 70 c CA -1.128 55.251 56.329 0.084 0.000 1.697 70 c CB -0.850 41.794 42.510 0.224 0.000 2.312 70 c HN 0.132 nan 8.230 nan 0.000 0.509 71 I N 4.123 124.680 120.570 -0.021 0.000 2.392 71 I HA 0.429 4.599 4.170 -0.000 0.000 0.295 71 I C 0.034 176.091 176.117 -0.100 0.000 0.985 71 I CA -1.021 60.240 61.300 -0.066 0.000 1.221 71 I CB 1.045 39.015 38.000 -0.050 0.000 1.366 71 I HN 0.557 nan 8.210 nan 0.000 0.467 72 L N 5.010 126.133 121.223 -0.167 0.000 2.287 72 L HA 0.430 4.769 4.340 -0.000 0.000 0.287 72 L C 0.064 176.828 176.870 -0.177 0.000 1.022 72 L CA -0.012 54.707 54.840 -0.202 0.000 0.814 72 L CB 1.088 42.944 42.059 -0.339 0.000 1.217 72 L HN 0.578 nan 8.230 nan 0.000 0.420 73 S N 3.146 118.807 115.700 -0.065 0.000 2.523 73 S HA 0.457 4.927 4.470 -0.000 0.000 0.275 73 S C 0.408 175.064 174.600 0.094 0.000 1.281 73 S CA -0.360 57.832 58.200 -0.012 0.000 1.050 73 S CB 1.296 64.498 63.200 0.003 0.000 0.937 73 S HN 0.857 nan 8.310 nan 0.000 0.492 74 G N 2.195 111.066 108.800 0.118 0.000 2.544 74 G HA2 0.388 4.348 3.960 -0.000 0.000 0.242 74 G HA3 0.388 4.348 3.960 -0.000 0.000 0.242 74 G C -0.490 174.521 174.900 0.186 0.000 1.247 74 G CA -0.475 44.812 45.100 0.311 0.000 0.840 74 G HN 0.620 nan 8.290 nan 0.000 0.578 75 M N 2.420 122.118 119.600 0.164 0.000 2.114 75 M HA 0.212 4.692 4.480 -0.000 0.000 0.332 75 M C -0.567 175.771 176.300 0.063 0.000 1.014 75 M CA -0.877 54.374 55.300 -0.082 0.000 0.956 75 M CB 1.632 33.867 32.600 -0.609 0.000 1.551 75 M HN 0.736 nan 8.290 nan 0.000 0.427 76 D N 1.363 121.801 120.400 0.063 0.000 2.478 76 D HA 0.260 4.900 4.640 -0.000 0.000 0.269 76 D C 0.664 177.064 176.300 0.167 0.000 1.232 76 D CA -0.653 53.408 54.000 0.102 0.000 1.059 76 D CB 0.342 41.177 40.800 0.058 0.000 1.104 76 D HN 0.369 nan 8.370 nan 0.000 0.566 77 S N -0.576 115.195 115.700 0.120 0.000 2.365 77 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 77 S C 1.511 176.177 174.600 0.110 0.000 1.039 77 S CA 1.336 59.605 58.200 0.115 0.000 1.033 77 S CB -0.481 62.752 63.200 0.055 0.000 0.887 77 S HN 0.456 nan 8.310 nan 0.000 0.447 78 N N 1.448 120.186 118.700 0.063 0.000 2.270 78 N HA 0.093 4.833 4.740 -0.000 0.000 0.181 78 N C 1.743 177.263 175.510 0.017 0.000 1.016 78 N CA 1.036 54.108 53.050 0.036 0.000 0.870 78 N CB -0.601 37.898 38.487 0.020 0.000 0.979 78 N HN 0.405 nan 8.380 nan 0.000 0.431 79 A N 0.113 122.931 122.820 -0.003 0.000 1.902 79 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 79 A C 1.951 179.444 177.584 -0.152 0.000 1.181 79 A CA 1.068 53.047 52.037 -0.096 0.000 0.623 79 A CB -0.858 18.054 19.000 -0.146 0.000 0.818 79 A HN 0.267 nan 8.150 nan 0.000 0.443 80 Y N -0.092 120.163 120.300 -0.075 0.000 2.133 80 Y HA -0.181 4.369 4.550 -0.000 0.000 0.287 80 Y C 2.484 178.354 175.900 -0.051 0.000 1.134 80 Y CA 2.142 60.197 58.100 -0.075 0.000 1.133 80 Y CB -0.229 38.197 38.460 -0.057 0.000 0.987 80 Y HN 0.172 nan 8.280 nan 0.000 0.502 81 K N 0.270 120.747 120.400 0.129 0.000 2.074 81 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 81 K C 1.394 178.004 176.600 0.017 0.000 1.048 81 K CA 1.668 57.992 56.287 0.061 0.000 0.926 81 K CB -0.364 32.164 32.500 0.046 0.000 0.713 81 K HN 0.234 nan 8.250 nan 0.000 0.444 82 N N -0.208 118.487 118.700 -0.010 0.000 2.515 82 N HA -0.022 4.718 4.740 -0.000 0.000 0.185 82 N C 0.933 176.412 175.510 -0.052 0.000 1.109 82 N CA 0.912 53.944 53.050 -0.030 0.000 0.903 82 N CB 0.146 38.611 38.487 -0.036 0.000 0.969 82 N HN 0.197 nan 8.380 nan 0.000 0.450 83 A N -0.425 122.352 122.820 -0.071 0.000 2.238 83 A HA 0.478 4.798 4.320 -0.000 0.000 0.210 83 A C 1.456 179.007 177.584 -0.054 0.000 1.179 83 A CA 0.628 52.607 52.037 -0.096 0.000 0.827 83 A CB -0.067 18.823 19.000 -0.183 0.000 0.856 83 A HN 0.246 nan 8.150 nan 0.000 0.488 84 G N -0.969 107.820 108.800 -0.019 0.000 2.144 84 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 84 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 84 G C -0.076 174.841 174.900 0.029 0.000 0.988 84 G CA 0.122 45.220 45.100 -0.003 0.000 0.659 84 G HN 0.438 nan 8.290 nan 0.000 0.522 85 I N 1.847 122.458 120.570 0.068 0.000 2.404 85 I HA 0.695 4.865 4.170 -0.000 0.000 0.293 85 I C 0.308 176.483 176.117 0.096 0.000 0.992 85 I CA -0.282 61.083 61.300 0.109 0.000 1.149 85 I CB 2.199 40.331 38.000 0.221 0.000 1.315 85 I HN 0.256 nan 8.210 nan 0.000 0.446 86 T N 0.643 115.229 114.554 0.055 0.000 2.942 86 T HA 0.697 5.046 4.350 -0.000 0.000 0.327 86 T C -0.539 174.168 174.700 0.012 0.000 1.360 86 T CA -0.900 61.217 62.100 0.029 0.000 1.055 86 T CB 1.860 70.743 68.868 0.026 0.000 1.261 86 T HN 0.643 nan 8.240 nan 0.000 0.485 87 T N -1.908 112.641 114.554 -0.007 0.000 2.901 87 T HA 0.844 5.194 4.350 -0.000 0.000 0.293 87 T C -0.737 173.956 174.700 -0.012 0.000 1.084 87 T CA -0.953 61.140 62.100 -0.012 0.000 1.008 87 T CB 1.963 70.809 68.868 -0.037 0.000 1.170 87 T HN 1.060 nan 8.240 nan 0.000 0.509 88 S N 0.116 115.811 115.700 -0.008 0.000 2.689 88 S HA 0.610 5.080 4.470 -0.000 0.000 0.274 88 S C 0.842 175.439 174.600 -0.005 0.000 1.176 88 S CA 0.573 58.769 58.200 -0.006 0.000 1.014 88 S CB 0.407 63.608 63.200 0.002 0.000 1.071 88 S HN 2.148 nan 8.310 nan 0.000 0.478 89 G N 5.444 114.237 108.800 -0.013 0.000 2.660 89 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.321 89 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.321 89 G C 0.436 175.329 174.900 -0.012 0.000 1.246 89 G CA 1.069 46.166 45.100 -0.005 0.000 1.000 89 G HN 1.495 nan 8.290 nan 0.000 0.550 90 N N 1.011 119.730 118.700 0.031 0.000 2.268 90 N HA 0.233 4.973 4.740 -0.000 0.000 0.204 90 N C 0.295 175.834 175.510 0.049 0.000 1.124 90 N CA 0.531 53.608 53.050 0.044 0.000 0.838 90 N CB 0.356 38.949 38.487 0.176 0.000 0.994 90 N HN 0.702 nan 8.380 nan 0.000 0.489 91 K N 0.364 120.785 120.400 0.034 0.000 2.159 91 K HA 0.387 4.707 4.320 -0.000 0.000 0.266 91 K C -1.271 175.352 176.600 0.039 0.000 0.975 91 K CA -0.915 55.398 56.287 0.043 0.000 0.865 91 K CB 1.782 34.299 32.500 0.029 0.000 1.087 91 K HN 0.077 nan 8.250 nan 0.000 0.446 92 L N 2.905 124.171 121.223 0.072 0.000 2.349 92 L HA 0.407 4.747 4.340 -0.000 0.000 0.278 92 L C -0.916 176.002 176.870 0.080 0.000 0.996 92 L CA -0.329 54.557 54.840 0.077 0.000 0.825 92 L CB 1.351 43.476 42.059 0.109 0.000 1.243 92 L HN 0.567 nan 8.230 nan 0.000 0.412 93 R N 5.812 126.342 120.500 0.050 0.000 2.295 93 R HA 0.661 5.001 4.340 -0.000 0.000 0.324 93 R C -1.757 174.569 176.300 0.044 0.000 0.968 93 R CA -0.595 55.524 56.100 0.031 0.000 0.837 93 R CB 0.807 31.116 30.300 0.015 0.000 1.133 93 R HN 0.799 nan 8.270 nan 0.000 0.450 94 L N 4.958 126.207 121.223 0.044 0.000 2.305 94 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 94 L C -0.221 176.662 176.870 0.022 0.000 1.013 94 L CA -0.734 54.138 54.840 0.053 0.000 0.819 94 L CB 1.869 43.994 42.059 0.110 0.000 1.227 94 L HN 0.556 nan 8.230 nan 0.000 0.417 95 Q N 1.753 121.558 119.800 0.007 0.000 2.245 95 Q HA 0.188 4.528 4.340 -0.000 0.000 0.256 95 Q C 0.131 176.106 176.000 -0.041 0.000 0.942 95 Q CA -0.574 55.221 55.803 -0.012 0.000 0.896 95 Q CB 2.635 31.367 28.738 -0.011 0.000 1.272 95 Q HN 0.454 nan 8.270 nan 0.000 0.442 96 Q N 1.855 121.615 119.800 -0.067 0.000 2.245 96 Q HA 0.064 4.404 4.340 -0.000 0.000 0.201 96 Q C -0.631 175.255 176.000 -0.190 0.000 0.955 96 Q CA 1.213 56.918 55.803 -0.164 0.000 0.870 96 Q CB 0.481 29.092 28.738 -0.212 0.000 0.945 96 Q HN 0.579 nan 8.270 nan 0.000 0.461 97 L N 0.347 121.510 121.223 -0.100 0.000 2.409 97 L HA 0.510 4.850 4.340 -0.000 0.000 0.262 97 L C -1.089 175.761 176.870 -0.033 0.000 0.992 97 L CA -0.678 54.121 54.840 -0.069 0.000 0.817 97 L CB 2.407 44.455 42.059 -0.019 0.000 1.350 97 L HN -0.039 nan 8.230 nan 0.000 0.411 98 I N 2.832 123.385 120.570 -0.028 0.000 2.499 98 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 98 I C -0.481 175.631 176.117 -0.007 0.000 1.048 98 I CA -0.622 60.668 61.300 -0.016 0.000 1.062 98 I CB 1.864 39.852 38.000 -0.021 0.000 1.238 98 I HN 0.700 nan 8.210 nan 0.000 0.426 99 N N 6.282 124.982 118.700 0.000 0.000 2.699 99 N HA -0.254 4.486 4.740 -0.000 0.000 0.256 99 N C 0.231 175.746 175.510 0.010 0.000 0.993 99 N CA 0.778 53.830 53.050 0.005 0.000 0.759 99 N CB -1.025 37.463 38.487 0.002 0.000 0.906 99 N HN 0.733 nan 8.380 nan 0.000 0.541 100 N N -1.901 116.810 118.700 0.017 0.000 2.753 100 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 100 N C -0.599 174.928 175.510 0.028 0.000 1.097 100 N CA 1.055 54.123 53.050 0.030 0.000 0.786 100 N CB -0.821 37.683 38.487 0.028 0.000 1.137 100 N HN 0.697 nan 8.380 nan 0.000 0.566 101 Q N 0.416 120.222 119.800 0.010 0.000 2.307 101 Q HA 0.391 4.731 4.340 -0.000 0.000 0.262 101 Q C 0.115 176.099 176.000 -0.026 0.000 0.961 101 Q CA -0.560 55.243 55.803 -0.001 0.000 0.882 101 Q CB 1.819 30.550 28.738 -0.011 0.000 1.264 101 Q HN 0.220 nan 8.270 nan 0.000 0.446 102 L N 5.163 126.371 121.223 -0.026 0.000 2.638 102 L HA -0.020 4.320 4.340 -0.000 0.000 0.273 102 L C 0.776 177.574 176.870 -0.121 0.000 1.147 102 L CA 0.180 54.956 54.840 -0.106 0.000 0.941 102 L CB 0.372 42.388 42.059 -0.073 0.000 1.251 102 L HN 0.690 nan 8.230 nan 0.000 0.479 103 V N 0.844 120.673 119.914 -0.142 0.000 3.263 103 V HA 0.051 4.171 4.120 -0.000 0.000 0.248 103 V C 1.400 177.412 176.094 -0.137 0.000 1.145 103 V CA 0.467 62.696 62.300 -0.118 0.000 1.107 103 V CB 0.055 31.823 31.823 -0.091 0.000 0.797 103 V HN 0.916 nan 8.190 nan 0.000 0.467 104 S N 2.947 118.538 115.700 -0.183 0.000 3.298 104 S HA -0.101 4.369 4.470 -0.000 0.000 0.273 104 S C -1.377 173.168 174.600 -0.092 0.000 0.804 104 S CA 0.301 58.407 58.200 -0.157 0.000 1.369 104 S CB -1.125 61.941 63.200 -0.224 0.000 0.993 104 S HN 0.784 nan 8.310 nan 0.000 0.449 105 P HA 0.174 nan 4.420 nan 0.000 0.268 105 P C -0.245 177.021 177.300 -0.056 0.000 1.205 105 P CA 0.023 63.088 63.100 -0.058 0.000 0.771 105 P CB 0.467 32.154 31.700 -0.022 0.000 0.858 106 R N 2.034 122.455 120.500 -0.132 0.000 2.502 106 R HA 0.508 4.848 4.340 -0.000 0.000 0.300 106 R C -0.854 175.207 176.300 -0.397 0.000 0.984 106 R CA -0.748 55.221 56.100 -0.219 0.000 0.882 106 R CB 1.213 31.351 30.300 -0.270 0.000 1.180 106 R HN 0.389 nan 8.270 nan 0.000 0.444 107 V N 1.018 120.682 119.914 -0.417 0.000 2.864 107 V HA 0.709 4.829 4.120 -0.000 0.000 0.314 107 V C -1.392 174.351 176.094 -0.585 0.000 1.073 107 V CA -0.910 61.124 62.300 -0.442 0.000 0.956 107 V CB 1.702 33.458 31.823 -0.113 0.000 1.023 107 V HN 0.631 nan 8.190 nan 0.000 0.435 108 Y N 1.764 122.073 120.300 0.014 0.000 2.570 108 Y HA 0.761 5.311 4.550 -0.000 0.000 0.345 108 Y C -0.335 175.557 175.900 -0.013 0.000 1.014 108 Y CA -1.320 56.729 58.100 -0.084 0.000 1.063 108 Y CB 1.820 40.135 38.460 -0.241 0.000 1.272 108 Y HN 0.728 nan 8.280 nan 0.000 0.477 109 L N 2.910 124.196 121.223 0.106 0.000 2.290 109 L HA 0.496 4.836 4.340 -0.000 0.000 0.284 109 L C -1.039 175.931 176.870 0.165 0.000 1.078 109 L CA -0.021 54.870 54.840 0.085 0.000 0.815 109 L CB 0.135 42.209 42.059 0.024 0.000 1.162 109 L HN 0.551 nan 8.230 nan 0.000 0.435 110 L N 4.012 125.313 121.223 0.129 0.000 2.360 110 L HA 0.454 4.793 4.340 -0.000 0.000 0.271 110 L C 0.538 177.453 176.870 0.076 0.000 1.057 110 L CA -0.757 54.148 54.840 0.110 0.000 0.803 110 L CB 1.122 43.163 42.059 -0.031 0.000 1.207 110 L HN 0.599 nan 8.230 nan 0.000 0.445 111 E N 0.546 120.782 120.200 0.060 0.000 2.410 111 E HA -0.077 4.273 4.350 -0.000 0.000 0.255 111 E C 0.536 177.194 176.600 0.097 0.000 1.194 111 E CA -0.063 56.370 56.400 0.055 0.000 0.955 111 E CB 0.633 30.355 29.700 0.038 0.000 0.988 111 E HN 0.572 nan 8.360 nan 0.000 0.461 112 E N 1.057 121.317 120.200 0.101 0.000 2.160 112 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 112 E C 1.419 178.111 176.600 0.153 0.000 0.991 112 E CA 1.747 58.263 56.400 0.193 0.000 0.810 112 E CB -0.033 29.735 29.700 0.114 0.000 0.742 112 E HN 0.481 nan 8.360 nan 0.000 0.466 113 N N 0.046 118.778 118.700 0.054 0.000 2.396 113 N HA -0.117 4.623 4.740 -0.000 0.000 0.180 113 N C 0.334 175.823 175.510 -0.035 0.000 1.028 113 N CA 1.027 54.080 53.050 0.004 0.000 0.893 113 N CB 0.086 38.575 38.487 0.003 0.000 0.967 113 N HN 0.028 nan 8.380 nan 0.000 0.440 114 K N -2.335 118.026 120.400 -0.065 0.000 3.553 114 K HA -0.157 4.163 4.320 -0.000 0.000 0.303 114 K C 0.191 176.770 176.600 -0.035 0.000 1.327 114 K CA 1.163 57.355 56.287 -0.159 0.000 0.983 114 K CB -0.723 31.653 32.500 -0.207 0.000 1.275 114 K HN 0.155 nan 8.250 nan 0.000 0.453 115 K N 0.824 121.212 120.400 -0.020 0.000 2.348 115 K HA 0.104 4.424 4.320 -0.000 0.000 0.194 115 K C 0.475 177.009 176.600 -0.110 0.000 1.052 115 K CA 0.687 56.957 56.287 -0.028 0.000 1.004 115 K CB 0.420 32.904 32.500 -0.027 0.000 0.873 115 K HN 0.133 nan 8.250 nan 0.000 0.523 116 K N 0.735 121.070 120.400 -0.108 0.000 2.340 116 K HA 0.322 4.642 4.320 -0.000 0.000 0.244 116 K C -0.465 176.072 176.600 -0.106 0.000 0.973 116 K CA -0.934 55.274 56.287 -0.133 0.000 0.828 116 K CB 0.767 33.242 32.500 -0.041 0.000 1.226 116 K HN -0.237 nan 8.250 nan 0.000 0.437 117 Y N 0.890 121.181 120.300 -0.015 0.000 2.346 117 Y HA 0.064 4.614 4.550 -0.000 0.000 0.330 117 Y C 0.906 176.794 175.900 -0.021 0.000 1.178 117 Y CA -0.411 57.677 58.100 -0.021 0.000 1.331 117 Y CB 0.513 38.948 38.460 -0.042 0.000 1.253 117 Y HN 0.575 nan 8.280 nan 0.000 0.529 118 E N 3.160 123.450 120.200 0.150 0.000 2.238 118 E HA 0.068 4.418 4.350 -0.000 0.000 0.264 118 E C -0.978 175.641 176.600 0.032 0.000 1.136 118 E CA -0.095 56.349 56.400 0.073 0.000 0.929 118 E CB 0.007 29.737 29.700 0.049 0.000 1.010 118 E HN 0.281 nan 8.360 nan 0.000 0.440 119 M N 5.152 124.757 119.600 0.007 0.000 2.185 119 M HA 0.247 4.727 4.480 -0.000 0.000 0.357 119 M C -0.538 175.596 176.300 -0.277 0.000 1.260 119 M CA -0.267 54.961 55.300 -0.119 0.000 1.124 119 M CB 0.234 32.780 32.600 -0.090 0.000 1.600 119 M HN 0.433 nan 8.290 nan 0.000 0.467 120 L N 4.375 125.378 121.223 -0.367 0.000 2.322 120 L HA 0.414 4.754 4.340 -0.000 0.000 0.281 120 L C 0.058 176.613 176.870 -0.525 0.000 1.014 120 L CA -0.617 54.029 54.840 -0.324 0.000 0.815 120 L CB 1.077 43.061 42.059 -0.125 0.000 1.247 120 L HN 0.555 nan 8.230 nan 0.000 0.421 121 H N 5.583 124.650 119.070 -0.005 0.000 2.700 121 H HA 0.243 4.799 4.556 -0.000 0.000 0.269 121 H C 0.548 175.869 175.328 -0.012 0.000 1.222 121 H CA -0.321 55.714 56.048 -0.021 0.000 1.254 121 H CB 1.257 31.017 29.762 -0.004 0.000 1.413 121 H HN 0.630 nan 8.280 nan 0.000 0.507 122 L N 0.867 122.067 121.223 -0.039 0.000 2.375 122 L HA 0.019 4.359 4.340 -0.000 0.000 0.215 122 L C 0.806 177.699 176.870 0.040 0.000 1.108 122 L CA 0.377 55.198 54.840 -0.032 0.000 0.830 122 L CB -0.039 41.790 42.059 -0.383 0.000 0.959 122 L HN 0.318 nan 8.230 nan 0.000 0.457 123 T N 1.193 115.747 114.554 0.001 0.000 2.822 123 T HA 0.187 4.537 4.350 -0.000 0.000 0.288 123 T C 1.234 176.004 174.700 0.116 0.000 0.991 123 T CA 0.988 63.132 62.100 0.073 0.000 1.176 123 T CB 0.549 69.440 68.868 0.039 0.000 0.951 123 T HN 0.606 nan 8.240 nan 0.000 0.526 124 G N 2.833 111.721 108.800 0.147 0.000 2.179 124 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 124 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 124 G C 0.384 175.355 174.900 0.118 0.000 0.977 124 G CA 0.531 45.694 45.100 0.104 0.000 0.641 124 G HN 1.181 nan 8.290 nan 0.000 0.533 125 T N -3.044 111.629 114.554 0.198 0.000 2.762 125 T HA 0.758 5.108 4.350 -0.000 0.000 0.272 125 T C -0.458 174.374 174.700 0.220 0.000 0.982 125 T CA 0.048 62.261 62.100 0.188 0.000 1.013 125 T CB 2.869 71.857 68.868 0.200 0.000 1.309 125 T HN 0.468 nan 8.240 nan 0.000 0.572 126 E N -0.669 119.637 120.200 0.177 0.000 2.238 126 E HA 0.583 4.933 4.350 -0.000 0.000 0.267 126 E C -2.042 174.706 176.600 0.246 0.000 0.887 126 E CA -0.976 55.495 56.400 0.118 0.000 0.769 126 E CB 1.723 31.433 29.700 0.017 0.000 1.187 126 E HN 0.552 nan 8.360 nan 0.000 0.416 127 F N 2.262 122.262 119.950 0.083 0.000 2.529 127 F HA 0.530 5.057 4.527 -0.000 0.000 0.320 127 F C -1.143 174.706 175.800 0.081 0.000 1.118 127 F CA -0.283 57.809 58.000 0.153 0.000 0.915 127 F CB 1.998 41.196 39.000 0.329 0.000 1.161 127 F HN 0.328 nan 8.300 nan 0.000 0.445 128 S N 5.622 121.144 115.700 -0.296 0.000 2.536 128 S HA 0.782 5.252 4.470 -0.000 0.000 0.287 128 S C -1.420 173.098 174.600 -0.138 0.000 1.101 128 S CA -0.498 57.598 58.200 -0.173 0.000 0.950 128 S CB 1.544 64.642 63.200 -0.169 0.000 1.056 128 S HN 0.549 nan 8.310 nan 0.000 0.481 129 F N -0.537 119.298 119.950 -0.192 0.000 2.664 129 F HA 0.796 5.323 4.527 -0.000 0.000 0.317 129 F C -1.215 174.500 175.800 -0.142 0.000 1.108 129 F CA -1.229 56.681 58.000 -0.150 0.000 0.957 129 F CB 0.610 39.567 39.000 -0.072 0.000 1.365 129 F HN 0.232 nan 8.300 nan 0.000 0.475 130 D N 1.142 121.535 120.400 -0.013 0.000 2.163 130 D HA 0.573 5.213 4.640 -0.000 0.000 0.248 130 D C -1.087 175.167 176.300 -0.077 0.000 1.035 130 D CA -0.264 53.639 54.000 -0.161 0.000 0.872 130 D CB 2.299 43.054 40.800 -0.074 0.000 1.183 130 D HN 0.634 nan 8.370 nan 0.000 0.445 131 V N 1.181 120.862 119.914 -0.389 0.000 2.925 131 V HA 0.396 4.516 4.120 -0.000 0.000 0.311 131 V C -1.291 174.594 176.094 -0.348 0.000 1.104 131 V CA -0.660 61.451 62.300 -0.315 0.000 0.954 131 V CB 2.243 33.861 31.823 -0.340 0.000 1.022 131 V HN 0.433 nan 8.190 nan 0.000 0.427 132 E N 5.447 125.523 120.200 -0.206 0.000 2.173 132 E HA 0.363 4.713 4.350 -0.000 0.000 0.249 132 E C 0.240 176.817 176.600 -0.038 0.000 0.923 132 E CA -0.297 56.044 56.400 -0.098 0.000 0.754 132 E CB 1.189 30.846 29.700 -0.071 0.000 1.177 132 E HN 0.602 nan 8.360 nan 0.000 0.430 133 M N 1.093 120.740 119.600 0.077 0.000 2.495 133 M HA 0.018 4.498 4.480 -0.000 0.000 0.237 133 M C 1.570 177.951 176.300 0.135 0.000 1.131 133 M CA 0.472 55.881 55.300 0.180 0.000 1.032 133 M CB -0.014 32.850 32.600 0.440 0.000 1.513 133 M HN 0.463 nan 8.290 nan 0.000 0.488 134 E N 1.947 122.200 120.200 0.089 0.000 2.118 134 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 134 E C 0.623 177.247 176.600 0.039 0.000 0.992 134 E CA 1.191 57.625 56.400 0.057 0.000 0.804 134 E CB 0.133 29.857 29.700 0.039 0.000 0.741 134 E HN 0.401 nan 8.360 nan 0.000 0.458 135 K N 0.282 120.702 120.400 0.034 0.000 2.665 135 K HA 0.186 4.506 4.320 -0.000 0.000 0.214 135 K C -0.207 176.415 176.600 0.036 0.000 1.032 135 K CA -0.001 56.303 56.287 0.027 0.000 1.198 135 K CB 0.122 32.633 32.500 0.019 0.000 0.941 135 K HN 0.039 nan 8.250 nan 0.000 0.491 136 L N 2.073 123.324 121.223 0.047 0.000 2.417 136 L HA 0.348 4.688 4.340 -0.000 0.000 0.259 136 L C -2.409 174.478 176.870 0.028 0.000 1.023 136 L CA -2.294 52.576 54.840 0.050 0.000 0.901 136 L CB 1.060 43.166 42.059 0.079 0.000 1.227 136 L HN -0.066 nan 8.230 nan 0.000 0.454 137 P HA 0.057 nan 4.420 nan 0.000 0.275 137 P C -0.022 177.253 177.300 -0.041 0.000 1.270 137 P CA -0.605 62.483 63.100 -0.020 0.000 0.791 137 P CB 0.491 32.174 31.700 -0.029 0.000 1.089 138 c N -0.641 117.920 118.600 -0.065 0.000 2.641 138 c HA 0.338 4.907 4.570 -0.000 0.000 0.412 138 c C 2.110 176.134 174.090 -0.111 0.000 1.312 138 c CA 1.952 58.226 56.329 -0.091 0.000 1.838 138 c CB -1.328 41.130 42.510 -0.088 0.000 2.682 138 c HN 0.982 nan 8.230 nan 0.000 0.627 139 G N 2.132 110.846 108.800 -0.144 0.000 2.320 139 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.242 139 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.242 139 G C 0.147 174.960 174.900 -0.144 0.000 1.033 139 G CA 0.357 45.367 45.100 -0.149 0.000 0.620 139 G HN 0.577 nan 8.290 nan 0.000 0.517 140 M N 0.464 120.003 119.600 -0.103 0.000 2.247 140 M HA 0.512 4.992 4.480 -0.000 0.000 0.326 140 M C 0.048 176.217 176.300 -0.218 0.000 1.134 140 M CA -0.550 54.698 55.300 -0.086 0.000 1.136 140 M CB 1.087 33.693 32.600 0.009 0.000 1.454 140 M HN 0.238 nan 8.290 nan 0.000 0.467 141 N N 0.510 119.039 118.700 -0.284 0.000 2.533 141 N HA 0.417 5.157 4.740 -0.000 0.000 0.289 141 N C -1.226 174.306 175.510 0.037 0.000 1.103 141 N CA -0.134 52.750 53.050 -0.277 0.000 0.877 141 N CB 1.594 39.625 38.487 -0.760 0.000 1.419 141 N HN 0.807 nan 8.380 nan 0.000 0.517 142 G N 1.569 110.501 108.800 0.219 0.000 2.504 142 G HA2 0.632 4.592 3.960 -0.000 0.000 0.326 142 G HA3 0.632 4.592 3.960 -0.000 0.000 0.326 142 G C -0.594 174.728 174.900 0.705 0.000 1.073 142 G CA -0.419 44.940 45.100 0.432 0.000 1.030 142 G HN 0.590 nan 8.290 nan 0.000 0.448 143 A N 3.087 126.339 122.820 0.719 0.000 2.304 143 A HA 0.735 5.055 4.320 -0.000 0.000 0.323 143 A C -0.596 177.297 177.584 0.514 0.000 1.195 143 A CA -0.664 51.767 52.037 0.656 0.000 0.826 143 A CB 1.301 20.631 19.000 0.550 0.000 1.184 143 A HN 0.924 nan 8.150 nan 0.000 0.496 144 L N 4.366 125.815 121.223 0.377 0.000 2.318 144 L HA 0.769 5.109 4.340 -0.000 0.000 0.277 144 L C -1.339 175.651 176.870 0.200 0.000 1.008 144 L CA -0.637 54.129 54.840 -0.123 0.000 0.846 144 L CB 0.684 42.207 42.059 -0.894 0.000 1.220 144 L HN 0.851 nan 8.230 nan 0.000 0.423 145 Y N 3.310 123.574 120.300 -0.060 0.000 2.689 145 Y HA 0.799 5.349 4.550 -0.000 0.000 0.333 145 Y C -2.003 173.851 175.900 -0.076 0.000 1.190 145 Y CA -1.835 56.252 58.100 -0.022 0.000 1.063 145 Y CB 1.119 39.632 38.460 0.089 0.000 1.294 145 Y HN 0.325 nan 8.280 nan 0.000 0.466 146 L N 1.481 122.650 121.223 -0.089 0.000 2.362 146 L HA 0.777 5.117 4.340 -0.000 0.000 0.271 146 L C -0.377 176.427 176.870 -0.111 0.000 1.002 146 L CA -0.504 54.208 54.840 -0.213 0.000 0.818 146 L CB 2.335 44.252 42.059 -0.237 0.000 1.298 146 L HN 0.729 nan 8.230 nan 0.000 0.420 147 S N 0.206 115.789 115.700 -0.195 0.000 2.526 147 S HA 0.300 4.769 4.470 -0.000 0.000 0.293 147 S C -0.442 174.038 174.600 -0.200 0.000 1.092 147 S CA -0.615 57.478 58.200 -0.177 0.000 0.980 147 S CB 1.765 64.810 63.200 -0.258 0.000 1.048 147 S HN 0.597 nan 8.310 nan 0.000 0.483 148 E N 3.107 123.210 120.200 -0.161 0.000 2.148 148 E HA 0.156 4.506 4.350 -0.000 0.000 0.308 148 E C -0.582 175.939 176.600 -0.132 0.000 1.278 148 E CA -0.018 56.302 56.400 -0.134 0.000 1.368 148 E CB -0.026 29.618 29.700 -0.093 0.000 1.229 148 E HN 0.492 nan 8.360 nan 0.000 0.494 149 M N 2.952 122.451 119.600 -0.169 0.000 2.250 149 M HA 0.256 4.736 4.480 -0.000 0.000 0.344 149 M C -2.026 174.255 176.300 -0.032 0.000 1.150 149 M CA -1.963 53.249 55.300 -0.147 0.000 1.147 149 M CB 0.793 33.226 32.600 -0.279 0.000 1.498 149 M HN 0.111 nan 8.290 nan 0.000 0.461 150 P HA -0.087 nan 4.420 nan 0.000 0.263 150 P C -0.378 177.003 177.300 0.135 0.000 1.195 150 P CA 0.358 63.492 63.100 0.057 0.000 0.762 150 P CB 0.520 32.247 31.700 0.045 0.000 0.799 151 Q N 2.954 122.815 119.800 0.103 0.000 2.197 151 Q HA -0.219 4.121 4.340 -0.000 0.000 0.207 151 Q C 1.095 177.072 176.000 -0.039 0.000 0.984 151 Q CA 2.013 57.883 55.803 0.111 0.000 0.869 151 Q CB -0.031 28.738 28.738 0.053 0.000 0.906 151 Q HN 0.515 nan 8.270 nan 0.000 0.426 152 D N -2.301 118.068 120.400 -0.051 0.000 2.340 152 D HA 0.075 4.715 4.640 -0.000 0.000 0.217 152 D C 0.992 177.218 176.300 -0.124 0.000 1.081 152 D CA 0.745 54.676 54.000 -0.115 0.000 0.842 152 D CB 0.223 40.992 40.800 -0.052 0.000 0.934 152 D HN 0.409 nan 8.370 nan 0.000 0.511 153 G N -0.180 108.581 108.800 -0.064 0.000 2.179 153 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.260 153 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.260 153 G C 1.164 176.094 174.900 0.051 0.000 0.977 153 G CA 0.442 45.561 45.100 0.031 0.000 0.641 153 G HN 1.402 nan 8.290 nan 0.000 0.533 154 G N -0.673 108.145 108.800 0.030 0.000 2.195 154 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.224 154 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.224 154 G C 1.044 175.955 174.900 0.019 0.000 0.990 154 G CA 1.095 46.214 45.100 0.030 0.000 0.639 154 G HN 0.896 nan 8.290 nan 0.000 0.514 155 K N 0.982 121.388 120.400 0.010 0.000 2.077 155 K HA -0.207 4.113 4.320 -0.000 0.000 0.213 155 K C 2.836 179.437 176.600 0.002 0.000 1.051 155 K CA 2.317 58.607 56.287 0.005 0.000 0.929 155 K CB -0.271 32.225 32.500 -0.007 0.000 0.715 155 K HN 0.692 nan 8.250 nan 0.000 0.451 156 S N -0.094 115.605 115.700 -0.001 0.000 2.507 156 S HA -0.104 4.366 4.470 -0.000 0.000 0.235 156 S C 1.798 176.399 174.600 0.001 0.000 0.988 156 S CA 1.635 59.834 58.200 -0.002 0.000 0.944 156 S CB -0.480 62.718 63.200 -0.003 0.000 0.762 156 S HN 0.488 nan 8.310 nan 0.000 0.526 157 T N -1.646 112.910 114.554 0.004 0.000 3.023 157 T HA 0.205 4.555 4.350 -0.000 0.000 0.266 157 T C 0.766 175.467 174.700 0.002 0.000 1.093 157 T CA 0.664 62.765 62.100 0.002 0.000 1.129 157 T CB -0.285 68.586 68.868 0.004 0.000 0.899 157 T HN 0.455 nan 8.240 nan 0.000 0.491 158 S N -0.944 114.759 115.700 0.005 0.000 2.596 158 S HA 0.567 5.037 4.470 -0.000 0.000 0.270 158 S C 0.205 174.808 174.600 0.005 0.000 1.155 158 S CA -0.803 57.400 58.200 0.005 0.000 0.827 158 S CB 1.896 65.102 63.200 0.010 0.000 1.130 158 S HN 0.141 nan 8.310 nan 0.000 0.467 159 R N 1.687 122.189 120.500 0.003 0.000 2.119 159 R HA 0.228 4.568 4.340 -0.000 0.000 0.222 159 R C 1.189 177.492 176.300 0.006 0.000 1.088 159 R CA 1.892 57.993 56.100 0.002 0.000 0.984 159 R CB -0.442 29.858 30.300 -0.000 0.000 0.884 159 R HN 0.659 nan 8.270 nan 0.000 0.447 160 N N -0.257 118.450 118.700 0.012 0.000 2.463 160 N HA -0.055 4.685 4.740 -0.000 0.000 0.181 160 N C -0.158 175.368 175.510 0.028 0.000 1.078 160 N CA 0.446 53.508 53.050 0.020 0.000 0.902 160 N CB 0.109 38.612 38.487 0.027 0.000 0.970 160 N HN 0.040 nan 8.380 nan 0.000 0.451 161 S N 0.540 116.256 115.700 0.027 0.000 2.430 161 S HA 0.215 4.685 4.470 -0.000 0.000 0.282 161 S C 0.883 175.494 174.600 0.017 0.000 1.186 161 S CA -0.194 58.025 58.200 0.032 0.000 1.060 161 S CB 0.576 63.796 63.200 0.033 0.000 0.966 161 S HN 0.092 nan 8.310 nan 0.000 0.501 162 K N 3.422 123.828 120.400 0.010 0.000 2.474 162 K HA 0.341 4.661 4.320 -0.000 0.000 0.202 162 K C 2.107 178.721 176.600 0.023 0.000 1.248 162 K CA 0.594 56.882 56.287 0.003 0.000 0.946 162 K CB -0.010 32.480 32.500 -0.017 0.000 1.102 162 K HN 0.570 nan 8.250 nan 0.000 0.541 163 A N 1.658 124.485 122.820 0.012 0.000 1.858 163 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 163 A C 1.241 178.932 177.584 0.178 0.000 1.190 163 A CA 1.803 53.888 52.037 0.080 0.000 0.617 163 A CB -1.104 17.895 19.000 -0.002 0.000 0.827 163 A HN 0.385 nan 8.150 nan 0.000 0.443 164 G N -2.875 105.975 108.800 0.083 0.000 2.750 164 G HA2 0.165 4.125 3.960 -0.000 0.000 0.228 164 G HA3 0.165 4.125 3.960 -0.000 0.000 0.228 164 G C 0.927 175.814 174.900 -0.022 0.000 1.367 164 G CA 0.686 45.802 45.100 0.026 0.000 0.871 164 G HN 1.515 nan 8.290 nan 0.000 0.560 165 A N -1.396 121.280 122.820 -0.242 0.000 1.930 165 A HA 0.126 4.446 4.320 -0.000 0.000 0.217 165 A C 2.098 179.551 177.584 -0.218 0.000 1.175 165 A CA 2.452 54.111 52.037 -0.631 0.000 0.627 165 A CB -0.543 17.749 19.000 -1.179 0.000 0.815 165 A HN 1.598 nan 8.150 nan 0.000 0.443 166 Y N -0.995 119.166 120.300 -0.232 0.000 2.241 166 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 166 Y C 1.154 176.923 175.900 -0.219 0.000 1.166 166 Y CA 2.017 59.989 58.100 -0.213 0.000 1.203 166 Y CB -0.182 38.107 38.460 -0.284 0.000 0.977 166 Y HN 0.412 nan 8.280 nan 0.000 0.529 167 Y N -0.592 119.805 120.300 0.163 0.000 2.681 167 Y HA 0.358 4.908 4.550 -0.000 0.000 0.267 167 Y C 1.373 177.219 175.900 -0.090 0.000 1.166 167 Y CA -0.096 57.944 58.100 -0.101 0.000 1.209 167 Y CB 0.630 38.939 38.460 -0.253 0.000 1.161 167 Y HN 0.124 nan 8.280 nan 0.000 0.534 168 G N 0.234 109.213 108.800 0.297 0.000 2.147 168 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.244 168 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.244 168 G C 0.377 175.506 174.900 0.381 0.000 1.005 168 G CA 0.056 45.446 45.100 0.484 0.000 0.713 168 G HN 0.639 nan 8.290 nan 0.000 0.515 169 A N -0.856 122.116 122.820 0.253 0.000 2.272 169 A HA 0.886 5.206 4.320 -0.000 0.000 0.275 169 A C 1.900 179.603 177.584 0.198 0.000 1.096 169 A CA 0.959 53.104 52.037 0.181 0.000 0.822 169 A CB 0.388 19.448 19.000 0.100 0.000 1.088 169 A HN 2.286 nan 8.150 nan 0.000 0.495 170 G N -1.895 106.997 108.800 0.154 0.000 2.160 170 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 170 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 170 G C -0.024 174.908 174.900 0.054 0.000 1.022 170 G CA 0.523 45.690 45.100 0.113 0.000 0.741 170 G HN 1.396 nan 8.290 nan 0.000 0.508 171 Y N 0.699 120.983 120.300 -0.027 0.000 2.457 171 Y HA 0.416 4.966 4.550 -0.000 0.000 0.341 171 Y C 1.101 177.007 175.900 0.011 0.000 1.240 171 Y CA 0.162 58.224 58.100 -0.064 0.000 1.437 171 Y CB 0.522 39.034 38.460 0.087 0.000 1.328 171 Y HN 0.951 nan 8.280 nan 0.000 0.588 172 c N 2.902 120.939 118.600 -0.938 0.000 3.320 172 c HA 0.889 5.459 4.570 -0.000 0.000 0.335 172 c C -1.413 172.201 174.090 -0.793 0.000 1.430 172 c CA -0.465 55.501 56.329 -0.606 0.000 1.271 172 c CB 1.276 43.623 42.510 -0.271 0.000 1.609 172 c HN 0.988 nan 8.230 nan 0.000 0.457 173 D N -1.076 119.102 120.400 -0.370 0.000 2.865 173 D HA 0.552 5.192 4.640 -0.000 0.000 0.343 173 D C 0.186 176.359 176.300 -0.212 0.000 1.372 173 D CA -0.041 53.806 54.000 -0.254 0.000 0.862 173 D CB 0.837 41.566 40.800 -0.117 0.000 1.425 173 D HN 1.095 nan 8.370 nan 0.000 0.501 174 A N -0.886 121.795 122.820 -0.232 0.000 2.235 174 A HA -0.013 4.307 4.320 -0.000 0.000 0.208 174 A C 1.313 178.737 177.584 -0.266 0.000 1.172 174 A CA 0.677 52.586 52.037 -0.214 0.000 0.786 174 A CB -0.517 18.369 19.000 -0.191 0.000 0.804 174 A HN 0.351 nan 8.150 nan 0.000 0.479 175 Q N -1.922 117.640 119.800 -0.396 0.000 2.331 175 Q HA 0.024 4.364 4.340 -0.000 0.000 0.203 175 Q C 0.816 176.495 176.000 -0.535 0.000 0.944 175 Q CA 0.734 56.181 55.803 -0.593 0.000 0.892 175 Q CB -0.631 27.402 28.738 -1.175 0.000 0.983 175 Q HN 0.667 nan 8.270 nan 0.000 0.482 176 c N 1.048 119.427 118.600 -0.368 0.000 4.529 176 c HA -0.183 4.386 4.570 -0.000 0.000 0.296 176 c C -0.257 173.748 174.090 -0.142 0.000 1.353 176 c CA -0.667 55.551 56.329 -0.184 0.000 2.011 176 c CB -2.981 39.464 42.510 -0.109 0.000 1.235 176 c HN 0.323 nan 8.230 nan 0.000 0.784 177 Y N -0.538 119.741 120.300 -0.034 0.000 2.480 177 Y HA 0.347 4.897 4.550 -0.000 0.000 0.338 177 Y C 0.850 176.612 175.900 -0.230 0.000 1.220 177 Y CA -0.005 58.001 58.100 -0.156 0.000 1.430 177 Y CB 0.342 38.706 38.460 -0.160 0.000 1.311 177 Y HN 0.151 nan 8.280 nan 0.000 0.575 178 V N 4.100 123.918 119.914 -0.159 0.000 2.397 178 V HA 0.164 4.284 4.120 -0.000 0.000 0.262 178 V C 0.221 176.149 176.094 -0.278 0.000 1.047 178 V CA -0.320 61.867 62.300 -0.189 0.000 1.003 178 V CB -0.500 31.216 31.823 -0.178 0.000 1.037 178 V HN 0.900 nan 8.190 nan 0.000 0.480 179 T N 3.976 118.449 114.554 -0.136 0.000 2.918 179 T HA 0.468 4.818 4.350 -0.000 0.000 0.286 179 T C -1.854 172.823 174.700 -0.039 0.000 1.026 179 T CA -2.249 59.807 62.100 -0.073 0.000 1.031 179 T CB 2.102 71.027 68.868 0.094 0.000 1.046 179 T HN 0.342 nan 8.240 nan 0.000 0.479 180 P HA 0.063 nan 4.420 nan 0.000 0.221 180 P C -0.366 176.690 177.300 -0.406 0.000 1.145 180 P CA 0.790 63.783 63.100 -0.178 0.000 0.795 180 P CB -0.096 31.539 31.700 -0.108 0.000 0.775 181 F N -0.384 119.586 119.950 0.034 0.000 2.540 181 F HA 0.402 4.929 4.527 -0.000 0.000 0.317 181 F C 0.213 176.037 175.800 0.041 0.000 1.104 181 F CA -1.349 56.673 58.000 0.036 0.000 0.913 181 F CB 1.362 40.392 39.000 0.051 0.000 1.170 181 F HN -0.388 nan 8.300 nan 0.000 0.450 182 I N 1.536 122.208 120.570 0.171 0.000 2.509 182 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 182 I C 0.128 176.312 176.117 0.111 0.000 1.020 182 I CA -1.145 60.218 61.300 0.105 0.000 1.088 182 I CB 1.283 39.300 38.000 0.028 0.000 1.267 182 I HN 0.555 nan 8.210 nan 0.000 0.430 183 N N 4.068 122.823 118.700 0.091 0.000 2.686 183 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 183 N C 1.087 176.652 175.510 0.093 0.000 1.082 183 N CA 1.461 54.556 53.050 0.075 0.000 0.725 183 N CB -0.775 37.737 38.487 0.042 0.000 1.009 183 N HN 1.394 nan 8.380 nan 0.000 0.545 184 G N -2.369 106.510 108.800 0.131 0.000 2.143 184 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.249 184 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.249 184 G C 0.057 175.059 174.900 0.170 0.000 0.981 184 G CA 0.738 45.901 45.100 0.104 0.000 0.665 184 G HN 1.247 nan 8.290 nan 0.000 0.528 185 V N -2.627 117.435 119.914 0.245 0.000 2.962 185 V HA 0.956 5.076 4.120 -0.000 0.000 0.313 185 V C 0.799 177.029 176.094 0.228 0.000 1.099 185 V CA -0.393 62.053 62.300 0.242 0.000 0.971 185 V CB 1.563 33.447 31.823 0.101 0.000 1.028 185 V HN 1.548 nan 8.190 nan 0.000 0.430 186 G N 1.433 110.275 108.800 0.070 0.000 2.265 186 G HA2 0.047 4.007 3.960 -0.000 0.000 0.240 186 G HA3 0.047 4.007 3.960 -0.000 0.000 0.240 186 G C 0.229 175.002 174.900 -0.212 0.000 1.270 186 G CA 0.209 45.120 45.100 -0.315 0.000 0.901 186 G HN 1.086 nan 8.290 nan 0.000 0.507 187 N N 2.796 121.335 118.700 -0.268 0.000 3.303 187 N HA 0.014 4.754 4.740 -0.000 0.000 0.304 187 N C 1.853 177.278 175.510 -0.142 0.000 1.302 187 N CA -0.722 52.237 53.050 -0.151 0.000 1.213 187 N CB -0.162 38.249 38.487 -0.126 0.000 1.481 187 N HN 0.377 nan 8.380 nan 0.000 0.546 188 I N 0.246 120.741 120.570 -0.125 0.000 2.185 188 I HA -0.315 3.855 4.170 -0.000 0.000 0.246 188 I C 1.615 177.682 176.117 -0.082 0.000 1.088 188 I CA 1.347 62.587 61.300 -0.100 0.000 1.347 188 I CB -0.610 37.344 38.000 -0.076 0.000 1.041 188 I HN 0.362 nan 8.210 nan 0.000 0.415 189 K N 0.567 120.921 120.400 -0.076 0.000 2.504 189 K HA 0.075 4.395 4.320 -0.000 0.000 0.195 189 K C 1.050 177.607 176.600 -0.071 0.000 1.036 189 K CA 0.638 56.885 56.287 -0.068 0.000 0.984 189 K CB -0.277 32.182 32.500 -0.068 0.000 0.788 189 K HN 0.530 nan 8.250 nan 0.000 0.488 190 G N 2.069 110.820 108.800 -0.083 0.000 2.314 190 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.292 190 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.292 190 G C -0.523 174.331 174.900 -0.075 0.000 1.059 190 G CA 0.085 45.135 45.100 -0.084 0.000 0.982 190 G HN 0.336 nan 8.290 nan 0.000 0.505 191 Q N -0.650 119.105 119.800 -0.076 0.000 2.256 191 Q HA 0.567 4.907 4.340 -0.000 0.000 0.232 191 Q C 1.021 176.985 176.000 -0.059 0.000 0.965 191 Q CA -0.205 55.557 55.803 -0.069 0.000 0.908 191 Q CB 1.109 29.794 28.738 -0.088 0.000 1.209 191 Q HN 0.495 nan 8.270 nan 0.000 0.489 192 G N -0.158 108.616 108.800 -0.042 0.000 2.444 192 G HA2 0.367 4.327 3.960 -0.000 0.000 0.268 192 G HA3 0.367 4.327 3.960 -0.000 0.000 0.268 192 G C -0.601 174.287 174.900 -0.021 0.000 1.203 192 G CA -0.478 44.602 45.100 -0.033 0.000 0.835 192 G HN 0.352 nan 8.290 nan 0.000 0.543 193 V N 1.880 121.788 119.914 -0.011 0.000 2.288 193 V HA 0.200 4.320 4.120 -0.000 0.000 0.266 193 V C 0.205 176.281 176.094 -0.030 0.000 1.048 193 V CA -0.857 61.440 62.300 -0.006 0.000 0.842 193 V CB -0.321 31.519 31.823 0.028 0.000 1.064 193 V HN 0.797 nan 8.190 nan 0.000 0.472 194 c N 3.617 122.216 118.600 -0.002 0.000 2.349 194 c HA 0.945 5.515 4.570 -0.000 0.000 0.361 194 c C 0.435 174.502 174.090 -0.038 0.000 1.189 194 c CA -0.846 55.468 56.329 -0.026 0.000 2.155 194 c CB 0.752 43.276 42.510 0.023 0.000 2.336 194 c HN 1.134 nan 8.230 nan 0.000 0.540 195 c N 0.661 119.213 118.600 -0.080 0.000 3.086 195 c HA 0.289 4.859 4.570 -0.000 0.000 0.396 195 c C -1.057 172.979 174.090 -0.091 0.000 1.056 195 c CA -0.977 55.301 56.329 -0.084 0.000 1.078 195 c CB -0.654 41.789 42.510 -0.111 0.000 1.467 195 c HN 0.943 nan 8.230 nan 0.000 0.580 196 N N 2.068 120.727 118.700 -0.069 0.000 2.232 196 N HA 0.127 4.867 4.740 -0.000 0.000 0.251 196 N C -0.224 175.262 175.510 -0.039 0.000 1.242 196 N CA 1.437 54.460 53.050 -0.044 0.000 0.837 196 N CB 0.509 38.968 38.487 -0.048 0.000 1.079 196 N HN 0.886 nan 8.380 nan 0.000 0.461 197 E N 1.990 122.202 120.200 0.019 0.000 2.321 197 E HA 0.258 4.608 4.350 -0.000 0.000 0.278 197 E C -1.782 174.902 176.600 0.140 0.000 0.902 197 E CA -0.734 55.694 56.400 0.047 0.000 0.758 197 E CB 1.270 30.972 29.700 0.003 0.000 1.213 197 E HN 0.265 nan 8.360 nan 0.000 0.426 198 L N 4.380 125.670 121.223 0.110 0.000 2.295 198 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 198 L C -1.330 175.663 176.870 0.204 0.000 1.018 198 L CA -0.354 54.555 54.840 0.116 0.000 0.841 198 L CB 1.228 43.257 42.059 -0.049 0.000 1.218 198 L HN 0.436 nan 8.230 nan 0.000 0.424 199 D N 6.345 126.913 120.400 0.281 0.000 2.468 199 D HA 0.210 4.850 4.640 -0.000 0.000 0.218 199 D C 1.513 177.992 176.300 0.298 0.000 1.155 199 D CA 0.158 54.345 54.000 0.312 0.000 0.924 199 D CB 1.034 42.028 40.800 0.323 0.000 1.029 199 D HN 0.575 nan 8.370 nan 0.000 0.515 200 I N 0.345 121.098 120.570 0.305 0.000 2.179 200 I HA -0.113 4.057 4.170 -0.000 0.000 0.242 200 I C 1.015 177.476 176.117 0.573 0.000 1.088 200 I CA 0.987 62.520 61.300 0.388 0.000 1.357 200 I CB 0.301 38.496 38.000 0.325 0.000 1.051 200 I HN 0.333 nan 8.210 nan 0.000 0.409 201 W N 2.330 123.833 121.300 0.338 0.000 2.687 201 W HA 0.402 5.062 4.660 -0.000 0.000 0.328 201 W C -1.227 175.544 176.519 0.421 0.000 1.012 201 W CA -0.490 57.113 57.345 0.431 0.000 1.262 201 W CB 1.470 31.284 29.460 0.590 0.000 1.331 201 W HN -0.031 nan 8.180 nan 0.000 0.433 202 E N 4.213 124.414 120.200 0.001 0.000 2.235 202 E HA 0.615 4.965 4.350 -0.000 0.000 0.252 202 E C -0.680 175.811 176.600 -0.182 0.000 0.886 202 E CA -0.245 56.215 56.400 0.101 0.000 0.767 202 E CB 1.830 31.778 29.700 0.413 0.000 1.205 202 E HN 0.425 nan 8.360 nan 0.000 0.421 203 A N 3.289 125.976 122.820 -0.222 0.000 2.588 203 A HA 0.729 5.049 4.320 -0.000 0.000 0.290 203 A C -1.282 176.300 177.584 -0.003 0.000 1.136 203 A CA -0.889 51.008 52.037 -0.233 0.000 0.681 203 A CB 1.539 20.192 19.000 -0.579 0.000 1.282 203 A HN 0.635 nan 8.150 nan 0.000 0.421 204 N N -1.743 116.986 118.700 0.049 0.000 3.229 204 N HA 0.406 5.146 4.740 -0.000 0.000 0.315 204 N C 0.387 176.035 175.510 0.231 0.000 1.520 204 N CA 0.049 53.164 53.050 0.108 0.000 0.769 204 N CB 0.520 39.004 38.487 -0.005 0.000 1.766 204 N HN 0.640 nan 8.380 nan 0.000 0.618 205 S N -1.629 114.156 115.700 0.140 0.000 2.603 205 S HA 0.055 4.525 4.470 -0.000 0.000 0.229 205 S C 0.750 175.270 174.600 -0.132 0.000 0.972 205 S CA 0.129 58.368 58.200 0.066 0.000 0.935 205 S CB -0.348 62.853 63.200 0.002 0.000 0.769 205 S HN 0.489 nan 8.310 nan 0.000 0.536 206 R N 1.110 121.585 120.500 -0.041 0.000 2.335 206 R HA 0.588 4.928 4.340 -0.000 0.000 0.210 206 R C 0.378 176.693 176.300 0.025 0.000 0.892 206 R CA 0.627 56.660 56.100 -0.111 0.000 1.048 206 R CB -0.132 30.116 30.300 -0.087 0.000 1.067 206 R HN 0.456 nan 8.270 nan 0.000 0.524 207 A N 0.310 123.259 122.820 0.214 0.000 2.594 207 A HA 0.624 4.944 4.320 -0.000 0.000 0.296 207 A C -0.976 176.644 177.584 0.061 0.000 1.061 207 A CA -0.492 51.667 52.037 0.203 0.000 0.689 207 A CB 1.379 20.395 19.000 0.027 0.000 1.280 207 A HN 0.019 nan 8.150 nan 0.000 0.406 208 T N 0.419 114.908 114.554 -0.107 0.000 2.924 208 T HA 0.774 5.124 4.350 -0.000 0.000 0.291 208 T C -0.954 173.733 174.700 -0.022 0.000 1.045 208 T CA -0.334 61.557 62.100 -0.349 0.000 1.015 208 T CB 1.451 69.870 68.868 -0.749 0.000 1.103 208 T HN 0.862 nan 8.240 nan 0.000 0.496 209 H N -0.174 118.811 119.070 -0.141 0.000 2.894 209 H HA 0.663 5.219 4.556 -0.000 0.000 0.367 209 H C -1.552 173.864 175.328 0.146 0.000 1.144 209 H CA -0.669 55.434 56.048 0.090 0.000 1.180 209 H CB 0.889 30.794 29.762 0.240 0.000 1.758 209 H HN 0.534 nan 8.280 nan 0.000 0.541 210 I N 3.238 123.697 120.570 -0.185 0.000 2.474 210 I HA 0.711 4.881 4.170 -0.000 0.000 0.294 210 I C -0.810 175.201 176.117 -0.177 0.000 1.005 210 I CA -0.711 60.573 61.300 -0.026 0.000 1.113 210 I CB 1.881 39.909 38.000 0.047 0.000 1.289 210 I HN 0.757 nan 8.210 nan 0.000 0.436 211 A N 7.313 130.140 122.820 0.012 0.000 2.512 211 A HA 0.560 4.880 4.320 -0.000 0.000 0.290 211 A C -2.979 174.617 177.584 0.019 0.000 1.041 211 A CA -1.038 50.963 52.037 -0.059 0.000 0.911 211 A CB 0.967 19.910 19.000 -0.095 0.000 1.407 211 A HN 0.314 nan 8.150 nan 0.000 0.398 212 P HA 0.292 nan 4.420 nan 0.000 0.276 212 P C -0.972 176.388 177.300 0.100 0.000 1.243 212 P CA 0.469 63.644 63.100 0.125 0.000 0.768 212 P CB 0.261 32.100 31.700 0.232 0.000 0.856 213 H N 4.392 123.551 119.070 0.148 0.000 2.786 213 H HA 0.264 4.820 4.556 -0.000 0.000 0.284 213 H C -2.219 173.149 175.328 0.066 0.000 1.104 213 H CA -2.061 54.064 56.048 0.128 0.000 1.339 213 H CB 1.524 31.319 29.762 0.055 0.000 1.427 213 H HN 0.333 nan 8.280 nan 0.000 0.497 214 P HA 0.111 nan 4.420 nan 0.000 0.275 214 P C -0.205 177.087 177.300 -0.013 0.000 1.228 214 P CA -0.214 62.889 63.100 0.005 0.000 0.786 214 P CB 1.081 32.693 31.700 -0.146 0.000 0.927 215 c N 1.186 119.756 118.600 -0.050 0.000 2.707 215 c HA 0.347 4.917 4.570 -0.000 0.000 0.313 215 c C 1.919 175.945 174.090 -0.106 0.000 1.209 215 c CA -0.152 56.132 56.329 -0.076 0.000 1.635 215 c CB 1.430 43.890 42.510 -0.084 0.000 2.206 215 c HN 0.656 nan 8.230 nan 0.000 0.485 216 S N 0.152 115.774 115.700 -0.130 0.000 2.603 216 S HA 0.060 4.530 4.470 -0.000 0.000 0.220 216 S C 0.256 174.750 174.600 -0.175 0.000 0.967 216 S CA 0.573 58.689 58.200 -0.140 0.000 0.920 216 S CB -0.223 62.896 63.200 -0.134 0.000 0.773 216 S HN 0.706 nan 8.310 nan 0.000 0.529 217 K N 2.562 122.829 120.400 -0.222 0.000 2.270 217 K HA 0.552 4.872 4.320 -0.000 0.000 0.255 217 K C -3.175 173.350 176.600 -0.124 0.000 0.936 217 K CA -2.586 53.556 56.287 -0.241 0.000 0.809 217 K CB 1.218 33.406 32.500 -0.521 0.000 1.131 217 K HN 0.068 nan 8.250 nan 0.000 0.427 218 P HA 0.185 nan 4.420 nan 0.000 0.275 218 P C 0.511 177.809 177.300 -0.003 0.000 1.228 218 P CA 0.289 63.370 63.100 -0.033 0.000 0.786 218 P CB 0.589 32.277 31.700 -0.020 0.000 0.927 219 G N 1.625 110.417 108.800 -0.013 0.000 2.692 219 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 219 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 219 G C -0.759 174.148 174.900 0.011 0.000 1.340 219 G CA -0.360 44.738 45.100 -0.004 0.000 0.896 219 G HN 0.730 nan 8.290 nan 0.000 0.570 220 L N 0.284 121.515 121.223 0.013 0.000 2.360 220 L HA 0.659 4.999 4.340 -0.000 0.000 0.276 220 L C -0.321 176.603 176.870 0.090 0.000 1.121 220 L CA -0.821 54.031 54.840 0.019 0.000 0.845 220 L CB 0.472 42.524 42.059 -0.011 0.000 1.143 220 L HN 0.700 nan 8.230 nan 0.000 0.452 221 Y N 3.921 124.189 120.300 -0.054 0.000 2.373 221 Y HA 0.531 5.080 4.550 -0.000 0.000 0.336 221 Y C 0.243 176.117 175.900 -0.043 0.000 0.979 221 Y CA -0.894 57.180 58.100 -0.043 0.000 1.080 221 Y CB 1.827 40.260 38.460 -0.045 0.000 1.190 221 Y HN 0.574 nan 8.280 nan 0.000 0.446 222 G N 5.404 113.962 108.800 -0.403 0.000 2.444 222 G HA2 0.378 4.338 3.960 -0.000 0.000 0.303 222 G HA3 0.378 4.338 3.960 -0.000 0.000 0.303 222 G C 0.017 174.716 174.900 -0.334 0.000 1.032 222 G CA -0.289 44.645 45.100 -0.277 0.000 1.137 222 G HN 0.981 nan 8.290 nan 0.000 0.430 223 c N 1.658 120.251 118.600 -0.011 0.000 2.580 223 c HA 0.891 5.461 4.570 -0.000 0.000 0.371 223 c C 0.536 174.637 174.090 0.020 0.000 1.308 223 c CA -0.641 55.769 56.329 0.134 0.000 2.428 223 c CB 0.868 43.486 42.510 0.180 0.000 2.529 223 c HN 0.585 nan 8.230 nan 0.000 0.657 224 T N 1.209 115.791 114.554 0.046 0.000 2.916 224 T HA 0.675 5.025 4.350 -0.000 0.000 0.298 224 T C 0.645 175.356 174.700 0.019 0.000 1.031 224 T CA 0.811 62.915 62.100 0.007 0.000 0.993 224 T CB 1.156 70.018 68.868 -0.009 0.000 1.045 224 T HN 2.105 nan 8.240 nan 0.000 0.454 225 G N 2.952 111.755 108.800 0.005 0.000 2.614 225 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.303 225 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.303 225 G C 0.652 175.559 174.900 0.012 0.000 1.270 225 G CA 0.791 45.895 45.100 0.006 0.000 0.988 225 G HN 0.724 nan 8.290 nan 0.000 0.551 226 D N 1.209 121.616 120.400 0.011 0.000 2.311 226 D HA -0.032 4.607 4.640 -0.000 0.000 0.212 226 D C 2.335 178.642 176.300 0.011 0.000 0.972 226 D CA 1.394 55.400 54.000 0.009 0.000 0.887 226 D CB -0.248 40.555 40.800 0.006 0.000 0.915 226 D HN 0.723 nan 8.370 nan 0.000 0.497 227 E N -0.216 120.000 120.200 0.026 0.000 2.110 227 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 227 E C 1.959 178.572 176.600 0.021 0.000 0.988 227 E CA 0.813 57.233 56.400 0.033 0.000 0.804 227 E CB -0.093 29.671 29.700 0.108 0.000 0.745 227 E HN 0.328 nan 8.360 nan 0.000 0.458 228 c N 0.968 119.582 118.600 0.023 0.000 2.472 228 c HA 0.094 4.664 4.570 -0.000 0.000 0.278 228 c C 1.554 175.638 174.090 -0.011 0.000 1.447 228 c CA -0.099 56.231 56.329 0.002 0.000 1.773 228 c CB -1.377 41.133 42.510 -0.000 0.000 1.793 228 c HN 0.349 nan 8.230 nan 0.000 0.544 229 G N -0.118 108.679 108.800 -0.004 0.000 2.525 229 G HA2 0.348 4.308 3.960 -0.000 0.000 0.287 229 G HA3 0.348 4.308 3.960 -0.000 0.000 0.287 229 G C 1.002 175.899 174.900 -0.004 0.000 1.350 229 G CA 0.018 45.118 45.100 -0.001 0.000 1.039 229 G HN 0.243 nan 8.290 nan 0.000 0.513 230 S N -0.357 115.345 115.700 0.003 0.000 2.370 230 S HA -0.139 4.330 4.470 -0.000 0.000 0.226 230 S C 2.264 176.865 174.600 0.002 0.000 1.033 230 S CA 1.801 60.004 58.200 0.005 0.000 1.011 230 S CB -0.243 62.964 63.200 0.011 0.000 0.852 230 S HN 0.633 nan 8.310 nan 0.000 0.457 231 S N 0.818 116.517 115.700 -0.001 0.000 2.622 231 S HA 0.420 4.890 4.470 -0.000 0.000 0.236 231 S C 0.826 175.418 174.600 -0.014 0.000 0.956 231 S CA -0.274 57.922 58.200 -0.005 0.000 0.971 231 S CB 0.419 63.617 63.200 -0.004 0.000 0.782 231 S HN 0.454 nan 8.310 nan 0.000 0.468 232 G N 2.654 111.444 108.800 -0.016 0.000 2.624 232 G HA2 0.418 4.378 3.960 -0.000 0.000 0.217 232 G HA3 0.418 4.378 3.960 -0.000 0.000 0.217 232 G C 0.844 175.716 174.900 -0.047 0.000 1.506 232 G CA -0.274 44.811 45.100 -0.025 0.000 1.072 232 G HN 0.473 nan 8.290 nan 0.000 0.568 233 I N -2.437 118.092 120.570 -0.067 0.000 3.419 233 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 233 I C 0.297 176.358 176.117 -0.094 0.000 1.268 233 I CA -0.293 60.938 61.300 -0.115 0.000 1.414 233 I CB -0.373 37.495 38.000 -0.221 0.000 1.074 233 I HN 0.003 nan 8.210 nan 0.000 0.457 234 c N 1.057 119.620 118.600 -0.062 0.000 2.529 234 c HA 0.435 5.005 4.570 -0.000 0.000 0.329 234 c C -0.021 174.068 174.090 -0.002 0.000 1.194 234 c CA -0.526 55.779 56.329 -0.040 0.000 1.779 234 c CB 1.377 43.854 42.510 -0.055 0.000 2.322 234 c HN 0.373 nan 8.230 nan 0.000 0.500 235 D N 1.140 121.568 120.400 0.048 0.000 2.453 235 D HA 0.155 4.795 4.640 -0.000 0.000 0.223 235 D C 1.080 177.486 176.300 0.177 0.000 1.183 235 D CA 0.073 54.135 54.000 0.103 0.000 0.933 235 D CB 0.374 41.261 40.800 0.145 0.000 1.038 235 D HN 0.457 nan 8.370 nan 0.000 0.513 236 K N 2.150 122.606 120.400 0.093 0.000 2.063 236 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 236 K C 1.762 178.469 176.600 0.178 0.000 1.048 236 K CA 1.340 57.668 56.287 0.069 0.000 0.928 236 K CB -0.039 32.460 32.500 -0.001 0.000 0.713 236 K HN 0.392 nan 8.250 nan 0.000 0.442 237 A N 1.366 124.260 122.820 0.124 0.000 1.897 237 A HA 0.165 4.485 4.320 -0.000 0.000 0.215 237 A C 1.143 178.709 177.584 -0.029 0.000 1.181 237 A CA 1.199 53.275 52.037 0.065 0.000 0.620 237 A CB -0.712 18.300 19.000 0.020 0.000 0.821 237 A HN 0.454 nan 8.150 nan 0.000 0.443 238 G N -2.303 106.423 108.800 -0.124 0.000 2.795 238 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.664 238 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.664 238 G C -0.036 174.692 174.900 -0.287 0.000 1.381 238 G CA -0.230 44.558 45.100 -0.519 0.000 0.853 238 G HN 1.601 nan 8.290 nan 0.000 0.545 239 c N 2.628 120.977 118.600 -0.419 0.000 2.184 239 c HA 0.770 5.340 4.570 -0.000 0.000 0.328 239 c C 1.279 175.243 174.090 -0.210 0.000 1.081 239 c CA 0.630 56.692 56.329 -0.444 0.000 1.533 239 c CB -1.231 40.636 42.510 -1.071 0.000 1.905 239 c HN 1.669 nan 8.230 nan 0.000 0.439 240 G N 3.954 112.708 108.800 -0.076 0.000 2.537 240 G HA2 0.464 4.424 3.960 -0.000 0.000 0.273 240 G HA3 0.464 4.424 3.960 -0.000 0.000 0.273 240 G C -1.076 173.868 174.900 0.074 0.000 1.189 240 G CA -0.287 44.744 45.100 -0.116 0.000 0.881 240 G HN 0.852 nan 8.290 nan 0.000 0.535 241 W N 2.376 123.498 121.300 -0.298 0.000 2.631 241 W HA 0.403 5.063 4.660 -0.000 0.000 0.321 241 W C -1.513 174.885 176.519 -0.202 0.000 1.004 241 W CA -0.980 56.247 57.345 -0.196 0.000 1.291 241 W CB 1.589 30.870 29.460 -0.299 0.000 1.300 241 W HN 0.444 nan 8.180 nan 0.000 0.422 242 N N 3.417 121.994 118.700 -0.206 0.000 2.442 242 N HA 0.142 4.882 4.740 -0.000 0.000 0.274 242 N C 0.608 175.952 175.510 -0.276 0.000 1.002 242 N CA -0.086 52.932 53.050 -0.053 0.000 0.910 242 N CB 0.769 39.352 38.487 0.159 0.000 1.244 242 N HN 0.508 nan 8.380 nan 0.000 0.492 243 H N 1.743 120.714 119.070 -0.166 0.000 2.426 243 H HA -0.049 4.507 4.556 -0.000 0.000 0.298 243 H C 0.986 176.252 175.328 -0.103 0.000 1.107 243 H CA 1.716 57.656 56.048 -0.181 0.000 1.298 243 H CB 0.470 30.232 29.762 0.001 0.000 1.377 243 H HN 0.559 nan 8.280 nan 0.000 0.519 244 N N 0.428 119.186 118.700 0.096 0.000 2.309 244 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 244 N C 1.452 176.957 175.510 -0.009 0.000 1.018 244 N CA 0.825 53.914 53.050 0.065 0.000 0.876 244 N CB -0.044 38.489 38.487 0.076 0.000 0.972 244 N HN 0.447 nan 8.380 nan 0.000 0.434 245 R N 0.535 120.996 120.500 -0.064 0.000 2.240 245 R HA 0.113 4.453 4.340 -0.000 0.000 0.203 245 R C 0.925 177.140 176.300 -0.140 0.000 1.011 245 R CA 0.499 56.550 56.100 -0.080 0.000 1.007 245 R CB -0.085 30.181 30.300 -0.057 0.000 0.911 245 R HN 0.303 nan 8.270 nan 0.000 0.468 246 I N -2.093 118.341 120.570 -0.227 0.000 3.856 246 I HA 0.301 4.471 4.170 -0.000 0.000 0.333 246 I C -0.042 176.005 176.117 -0.117 0.000 1.525 246 I CA -0.468 60.689 61.300 -0.238 0.000 1.173 246 I CB 0.171 37.885 38.000 -0.477 0.000 1.175 246 I HN -0.084 nan 8.210 nan 0.000 0.424 247 N N 0.879 119.544 118.700 -0.058 0.000 2.776 247 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 247 N C -0.757 174.775 175.510 0.037 0.000 1.111 247 N CA 0.914 53.961 53.050 -0.004 0.000 0.711 247 N CB -1.124 37.358 38.487 -0.008 0.000 1.065 247 N HN 0.322 nan 8.380 nan 0.000 0.556 248 V N 1.674 121.633 119.914 0.075 0.000 2.271 248 V HA 0.197 4.317 4.120 -0.000 0.000 0.259 248 V C 1.586 177.788 176.094 0.180 0.000 1.030 248 V CA 0.229 62.613 62.300 0.139 0.000 0.957 248 V CB 0.483 32.426 31.823 0.201 0.000 1.186 248 V HN 0.482 nan 8.190 nan 0.000 0.471 249 T N -2.196 112.442 114.554 0.139 0.000 3.163 249 T HA -0.092 4.258 4.350 -0.000 0.000 0.260 249 T C 0.948 175.794 174.700 0.242 0.000 1.156 249 T CA 1.018 63.220 62.100 0.170 0.000 1.072 249 T CB -0.207 68.733 68.868 0.119 0.000 0.937 249 T HN 0.707 nan 8.240 nan 0.000 0.528 250 D N -0.736 119.780 120.400 0.194 0.000 2.402 250 D HA 0.060 4.700 4.640 -0.000 0.000 0.216 250 D C 1.207 177.631 176.300 0.206 0.000 1.128 250 D CA -0.583 53.508 54.000 0.152 0.000 0.833 250 D CB -0.391 40.379 40.800 -0.050 0.000 0.971 250 D HN 0.393 nan 8.370 nan 0.000 0.503 251 F N 1.212 121.216 119.950 0.090 0.000 2.163 251 F HA 0.074 4.601 4.527 -0.000 0.000 0.297 251 F C 0.009 175.814 175.800 0.007 0.000 1.094 251 F CA 0.525 58.486 58.000 -0.066 0.000 1.290 251 F CB 0.200 38.954 39.000 -0.411 0.000 1.017 251 F HN -0.080 nan 8.300 nan 0.000 0.483 252 Y N 0.408 120.738 120.300 0.051 0.000 2.373 252 Y HA 0.581 5.131 4.550 -0.000 0.000 0.336 252 Y C -0.330 175.276 175.900 -0.490 0.000 0.979 252 Y CA -0.427 57.566 58.100 -0.178 0.000 1.080 252 Y CB 1.329 39.786 38.460 -0.005 0.000 1.190 252 Y HN 0.173 nan 8.280 nan 0.000 0.446 253 G N 4.556 112.532 108.800 -1.373 0.000 2.342 253 G HA2 0.300 4.259 3.960 -0.000 0.000 0.297 253 G HA3 0.300 4.259 3.960 -0.000 0.000 0.297 253 G C -1.927 172.343 174.900 -1.050 0.000 1.313 253 G CA -1.442 42.613 45.100 -1.742 0.000 0.830 253 G HN 0.651 nan 8.290 nan 0.000 0.506 254 R N 0.213 120.317 120.500 -0.659 0.000 2.298 254 R HA 0.586 4.926 4.340 -0.000 0.000 0.310 254 R C 0.635 176.956 176.300 0.035 0.000 1.068 254 R CA 0.427 56.394 56.100 -0.223 0.000 0.957 254 R CB 0.743 30.965 30.300 -0.129 0.000 1.003 254 R HN 1.935 nan 8.270 nan 0.000 0.454 255 G N 1.923 110.744 108.800 0.036 0.000 2.422 255 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.607 255 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.607 255 G C -0.010 174.925 174.900 0.058 0.000 1.270 255 G CA -0.814 44.327 45.100 0.068 0.000 0.992 255 G HN 0.423 nan 8.290 nan 0.000 0.499 256 K N 0.523 120.926 120.400 0.005 0.000 2.418 256 K HA -0.013 4.307 4.320 -0.000 0.000 0.195 256 K C 2.297 178.847 176.600 -0.084 0.000 1.035 256 K CA 1.427 57.694 56.287 -0.034 0.000 1.003 256 K CB 0.048 32.524 32.500 -0.041 0.000 0.793 256 K HN 0.720 nan 8.250 nan 0.000 0.494 257 Q N -0.155 119.557 119.800 -0.146 0.000 2.415 257 Q HA -0.017 4.323 4.340 -0.000 0.000 0.206 257 Q C -0.496 175.182 176.000 -0.537 0.000 0.946 257 Q CA 0.258 55.857 55.803 -0.340 0.000 0.951 257 Q CB -0.113 28.370 28.738 -0.424 0.000 1.026 257 Q HN 0.169 nan 8.270 nan 0.000 0.510 258 Y N 0.025 120.232 120.300 -0.153 0.000 2.485 258 Y HA 0.342 4.892 4.550 -0.000 0.000 0.345 258 Y C 1.098 176.832 175.900 -0.276 0.000 0.998 258 Y CA -1.073 56.900 58.100 -0.212 0.000 1.059 258 Y CB 1.884 40.196 38.460 -0.247 0.000 1.234 258 Y HN -0.246 nan 8.280 nan 0.000 0.461 259 K N 0.624 120.880 120.400 -0.240 0.000 2.026 259 K HA 0.002 4.322 4.320 -0.000 0.000 0.208 259 K C -0.300 176.033 176.600 -0.444 0.000 1.048 259 K CA 1.099 57.143 56.287 -0.405 0.000 0.929 259 K CB 0.061 32.159 32.500 -0.669 0.000 0.713 259 K HN 0.290 nan 8.250 nan 0.000 0.439 260 V N 2.151 121.717 119.914 -0.581 0.000 2.370 260 V HA 0.066 4.186 4.120 -0.000 0.000 0.283 260 V C -0.809 175.044 176.094 -0.401 0.000 1.023 260 V CA -0.929 61.064 62.300 -0.512 0.000 0.857 260 V CB 1.377 32.766 31.823 -0.723 0.000 0.985 260 V HN 0.122 nan 8.190 nan 0.000 0.443 261 D N 3.429 123.661 120.400 -0.279 0.000 2.411 261 D HA 0.129 4.769 4.640 -0.000 0.000 0.225 261 D C 1.425 177.643 176.300 -0.136 0.000 1.156 261 D CA 0.193 54.081 54.000 -0.187 0.000 0.874 261 D CB 1.447 42.205 40.800 -0.071 0.000 1.034 261 D HN 0.589 nan 8.370 nan 0.000 0.502 262 S N 1.639 117.168 115.700 -0.287 0.000 2.500 262 S HA -0.192 4.278 4.470 -0.000 0.000 0.239 262 S C 1.623 176.267 174.600 0.073 0.000 0.989 262 S CA 1.359 59.520 58.200 -0.064 0.000 0.951 262 S CB -0.595 62.324 63.200 -0.469 0.000 0.759 262 S HN 0.513 nan 8.310 nan 0.000 0.523 263 T N -1.628 112.931 114.554 0.009 0.000 3.113 263 T HA 0.326 4.676 4.350 -0.000 0.000 0.256 263 T C 0.645 175.387 174.700 0.070 0.000 1.131 263 T CA -0.319 61.801 62.100 0.032 0.000 1.074 263 T CB -0.096 68.774 68.868 0.003 0.000 0.944 263 T HN 0.387 nan 8.240 nan 0.000 0.516 264 R N 0.077 120.649 120.500 0.120 0.000 2.888 264 R HA 0.555 4.895 4.340 -0.000 0.000 0.266 264 R C -0.627 175.803 176.300 0.217 0.000 1.020 264 R CA -1.007 55.167 56.100 0.124 0.000 0.963 264 R CB 1.356 31.710 30.300 0.091 0.000 1.197 264 R HN 0.022 nan 8.270 nan 0.000 0.481 265 K N 1.525 122.004 120.400 0.132 0.000 2.414 265 K HA 0.137 4.457 4.320 -0.000 0.000 0.272 265 K C -0.977 175.757 176.600 0.223 0.000 0.993 265 K CA 0.570 56.909 56.287 0.086 0.000 0.964 265 K CB 0.336 32.850 32.500 0.024 0.000 0.925 265 K HN 0.436 nan 8.250 nan 0.000 0.487 266 F N -1.811 118.151 119.950 0.020 0.000 2.713 266 F HA 0.345 4.872 4.527 -0.000 0.000 0.311 266 F C -1.007 174.768 175.800 -0.041 0.000 1.141 266 F CA -1.102 56.913 58.000 0.026 0.000 0.939 266 F CB 1.199 40.250 39.000 0.085 0.000 1.325 266 F HN 0.184 nan 8.300 nan 0.000 0.453 267 T N 1.692 116.348 114.554 0.170 0.000 2.829 267 T HA 0.624 4.974 4.350 -0.000 0.000 0.282 267 T C -0.946 173.762 174.700 0.015 0.000 0.990 267 T CA -0.571 61.499 62.100 -0.050 0.000 1.028 267 T CB 1.640 70.486 68.868 -0.038 0.000 0.951 267 T HN 0.562 nan 8.240 nan 0.000 0.460 268 V N 3.996 123.676 119.914 -0.391 0.000 2.293 268 V HA 0.357 4.477 4.120 -0.000 0.000 0.275 268 V C 0.286 176.087 176.094 -0.488 0.000 1.021 268 V CA -0.692 61.296 62.300 -0.521 0.000 0.815 268 V CB 1.150 32.378 31.823 -0.992 0.000 1.025 268 V HN 0.932 nan 8.190 nan 0.000 0.448 269 T N 3.880 118.125 114.554 -0.514 0.000 2.767 269 T HA 0.515 4.865 4.350 -0.000 0.000 0.284 269 T C 0.061 174.484 174.700 -0.461 0.000 0.973 269 T CA -0.226 61.575 62.100 -0.499 0.000 0.996 269 T CB 1.178 69.563 68.868 -0.806 0.000 0.927 269 T HN 0.646 nan 8.240 nan 0.000 0.456 270 S N 3.460 118.992 115.700 -0.280 0.000 2.513 270 S HA 0.525 4.995 4.470 -0.000 0.000 0.299 270 S C -0.742 173.482 174.600 -0.626 0.000 1.087 270 S CA -1.021 56.937 58.200 -0.402 0.000 1.012 270 S CB 1.775 64.816 63.200 -0.266 0.000 1.044 270 S HN 0.645 nan 8.310 nan 0.000 0.485 271 Q N 1.498 120.877 119.800 -0.702 0.000 2.303 271 Q HA 0.401 4.741 4.340 -0.000 0.000 0.267 271 Q C -1.624 174.045 176.000 -0.551 0.000 1.011 271 Q CA -0.293 55.185 55.803 -0.541 0.000 0.740 271 Q CB 1.365 29.939 28.738 -0.274 0.000 1.250 271 Q HN 0.595 nan 8.270 nan 0.000 0.458 272 F N 1.773 121.742 119.950 0.032 0.000 2.335 272 F HA 0.281 4.808 4.527 -0.000 0.000 0.365 272 F C 0.117 175.922 175.800 0.009 0.000 1.122 272 F CA -0.880 57.139 58.000 0.032 0.000 1.151 272 F CB 0.536 39.557 39.000 0.036 0.000 1.282 272 F HN 0.169 nan 8.300 nan 0.000 0.513 273 V N 3.504 123.484 119.914 0.110 0.000 2.498 273 V HA 0.664 4.784 4.120 -0.000 0.000 0.279 273 V C 0.443 176.564 176.094 0.045 0.000 1.048 273 V CA -0.636 61.678 62.300 0.022 0.000 0.967 273 V CB 0.917 32.693 31.823 -0.079 0.000 0.988 273 V HN 0.831 nan 8.190 nan 0.000 0.473 274 A N 4.620 127.457 122.820 0.029 0.000 2.320 274 A HA 0.774 5.094 4.320 -0.000 0.000 0.334 274 A C 0.101 177.691 177.584 0.010 0.000 1.147 274 A CA -0.818 51.236 52.037 0.030 0.000 0.820 274 A CB 0.864 19.886 19.000 0.036 0.000 1.218 274 A HN 0.916 nan 8.150 nan 0.000 0.482 275 N N 0.806 119.515 118.700 0.014 0.000 2.374 275 N HA 0.168 4.908 4.740 -0.000 0.000 0.284 275 N C 0.524 176.038 175.510 0.006 0.000 1.280 275 N CA -0.376 52.679 53.050 0.009 0.000 0.963 275 N CB 0.151 38.647 38.487 0.014 0.000 1.141 275 N HN 0.349 nan 8.380 nan 0.000 0.565 276 K N -0.334 120.069 120.400 0.005 0.000 2.026 276 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 276 K C 1.610 178.213 176.600 0.004 0.000 1.048 276 K CA 1.243 57.532 56.287 0.004 0.000 0.929 276 K CB -0.565 31.938 32.500 0.003 0.000 0.713 276 K HN 0.618 nan 8.250 nan 0.000 0.439 277 Q N -0.388 119.415 119.800 0.006 0.000 2.561 277 Q HA -0.079 4.261 4.340 -0.000 0.000 0.217 277 Q C 0.464 176.468 176.000 0.006 0.000 0.980 277 Q CA 0.894 56.700 55.803 0.005 0.000 0.927 277 Q CB -0.022 28.719 28.738 0.005 0.000 0.980 277 Q HN 0.589 nan 8.270 nan 0.000 0.525 278 G N 1.222 110.027 108.800 0.009 0.000 2.159 278 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.256 278 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.256 278 G C -0.364 174.546 174.900 0.017 0.000 0.977 278 G CA 0.257 45.364 45.100 0.012 0.000 0.652 278 G HN 0.322 nan 8.290 nan 0.000 0.531 279 D N -0.101 120.309 120.400 0.017 0.000 2.304 279 D HA 0.450 5.090 4.640 -0.000 0.000 0.247 279 D C 0.743 177.063 176.300 0.033 0.000 1.089 279 D CA -0.513 53.499 54.000 0.020 0.000 0.910 279 D CB 1.474 42.283 40.800 0.015 0.000 1.199 279 D HN 0.224 nan 8.370 nan 0.000 0.426 280 L N 2.418 123.666 121.223 0.041 0.000 2.455 280 L HA 0.093 4.433 4.340 -0.000 0.000 0.272 280 L C 0.893 177.805 176.870 0.070 0.000 1.174 280 L CA 0.532 55.412 54.840 0.067 0.000 0.869 280 L CB 0.178 42.283 42.059 0.076 0.000 1.130 280 L HN 0.470 nan 8.230 nan 0.000 0.474 281 I N 0.417 121.030 120.570 0.073 0.000 4.338 281 I HA 0.366 4.536 4.170 -0.000 0.000 0.315 281 I C -0.261 175.910 176.117 0.089 0.000 1.262 281 I CA -0.204 61.141 61.300 0.074 0.000 1.298 281 I CB 0.159 38.189 38.000 0.050 0.000 1.257 281 I HN 0.564 nan 8.210 nan 0.000 0.444 282 E N 2.100 122.338 120.200 0.063 0.000 2.356 282 E HA 0.601 4.951 4.350 -0.000 0.000 0.275 282 E C -1.600 175.044 176.600 0.072 0.000 0.904 282 E CA -0.929 55.485 56.400 0.024 0.000 0.757 282 E CB 2.676 32.242 29.700 -0.223 0.000 1.232 282 E HN -0.012 nan 8.360 nan 0.000 0.442 283 L N 2.876 124.119 121.223 0.034 0.000 2.276 283 L HA 0.332 4.672 4.340 -0.000 0.000 0.286 283 L C -0.160 176.606 176.870 -0.174 0.000 1.024 283 L CA -0.322 54.534 54.840 0.026 0.000 0.826 283 L CB 0.773 42.896 42.059 0.107 0.000 1.211 283 L HN 0.477 nan 8.230 nan 0.000 0.422 284 H N 2.591 121.511 119.070 -0.250 0.000 2.479 284 H HA 0.670 5.226 4.556 -0.000 0.000 0.335 284 H C -0.539 174.611 175.328 -0.298 0.000 1.142 284 H CA -0.916 54.986 56.048 -0.244 0.000 1.234 284 H CB 2.414 32.047 29.762 -0.216 0.000 1.503 284 H HN 0.328 nan 8.280 nan 0.000 0.510 285 R N 1.824 122.219 120.500 -0.175 0.000 2.673 285 R HA 0.252 4.592 4.340 -0.000 0.000 0.281 285 R C -1.553 174.669 176.300 -0.129 0.000 0.991 285 R CA -0.673 55.280 56.100 -0.244 0.000 0.896 285 R CB 1.157 31.294 30.300 -0.272 0.000 1.201 285 R HN 0.975 nan 8.270 nan 0.000 0.457 286 H N 1.441 120.342 119.070 -0.281 0.000 3.064 286 H HA 0.401 4.957 4.556 -0.000 0.000 0.352 286 H C -1.489 173.632 175.328 -0.344 0.000 1.260 286 H CA -0.636 55.327 56.048 -0.143 0.000 1.160 286 H CB 1.143 30.899 29.762 -0.010 0.000 1.879 286 H HN 0.507 nan 8.280 nan 0.000 0.544 287 Y N 0.838 121.363 120.300 0.375 0.000 2.587 287 Y HA 0.603 5.153 4.550 -0.000 0.000 0.337 287 Y C 0.124 176.183 175.900 0.265 0.000 1.065 287 Y CA -1.074 57.189 58.100 0.272 0.000 1.126 287 Y CB 2.211 40.814 38.460 0.238 0.000 1.279 287 Y HN 0.471 nan 8.280 nan 0.000 0.489 288 I N 1.845 122.630 120.570 0.358 0.000 2.497 288 I HA 0.321 4.491 4.170 -0.000 0.000 0.284 288 I C -1.191 175.053 176.117 0.213 0.000 1.060 288 I CA -0.492 60.946 61.300 0.229 0.000 1.071 288 I CB 1.924 40.017 38.000 0.155 0.000 1.216 288 I HN 0.508 nan 8.210 nan 0.000 0.442 289 Q N 5.099 124.991 119.800 0.152 0.000 2.347 289 Q HA 0.291 4.631 4.340 -0.000 0.000 0.271 289 Q C -0.852 175.190 176.000 0.069 0.000 1.064 289 Q CA -0.472 55.404 55.803 0.122 0.000 0.800 289 Q CB 1.725 30.516 28.738 0.088 0.000 1.304 289 Q HN 0.579 nan 8.270 nan 0.000 0.438 290 D N 2.962 123.397 120.400 0.058 0.000 2.837 290 D HA -0.218 4.422 4.640 -0.000 0.000 0.230 290 D C -0.640 175.677 176.300 0.028 0.000 1.152 290 D CA 1.382 55.403 54.000 0.034 0.000 0.736 290 D CB -0.928 39.884 40.800 0.021 0.000 1.084 290 D HN 0.878 nan 8.370 nan 0.000 0.429 291 N N -1.326 117.395 118.700 0.035 0.000 2.776 291 N HA -0.216 4.524 4.740 -0.000 0.000 0.250 291 N C -0.475 175.051 175.510 0.026 0.000 1.112 291 N CA 1.412 54.478 53.050 0.026 0.000 0.733 291 N CB -0.551 37.944 38.487 0.014 0.000 1.097 291 N HN 0.448 nan 8.380 nan 0.000 0.558 292 K N -0.312 120.111 120.400 0.038 0.000 2.376 292 K HA 0.533 4.853 4.320 -0.000 0.000 0.257 292 K C -0.696 175.937 176.600 0.055 0.000 0.939 292 K CA -0.633 55.674 56.287 0.033 0.000 0.809 292 K CB 1.764 34.279 32.500 0.025 0.000 1.121 292 K HN -0.072 nan 8.250 nan 0.000 0.425 293 V N 5.662 125.597 119.914 0.034 0.000 2.415 293 V HA 0.117 4.237 4.120 -0.000 0.000 0.267 293 V C -0.175 175.971 176.094 0.088 0.000 1.042 293 V CA -0.218 62.104 62.300 0.037 0.000 1.000 293 V CB 0.060 31.831 31.823 -0.087 0.000 1.015 293 V HN 0.545 nan 8.190 nan 0.000 0.478 294 I N 5.538 126.222 120.570 0.191 0.000 2.291 294 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 294 I C 0.615 176.954 176.117 0.371 0.000 1.050 294 I CA -0.155 61.280 61.300 0.225 0.000 1.245 294 I CB 0.522 38.621 38.000 0.166 0.000 1.405 294 I HN 0.464 nan 8.210 nan 0.000 0.478 295 E N 3.396 123.769 120.200 0.289 0.000 2.404 295 E HA 0.177 4.527 4.350 -0.000 0.000 0.261 295 E C 0.117 177.000 176.600 0.471 0.000 1.074 295 E CA -0.033 56.553 56.400 0.311 0.000 0.917 295 E CB 0.725 30.541 29.700 0.193 0.000 0.965 295 E HN 0.452 nan 8.360 nan 0.000 0.433 296 S N 0.194 116.105 115.700 0.351 0.000 2.584 296 S HA 0.351 4.821 4.470 -0.000 0.000 0.270 296 S C -0.083 174.679 174.600 0.270 0.000 1.346 296 S CA -0.394 57.960 58.200 0.256 0.000 1.018 296 S CB 0.770 63.993 63.200 0.039 0.000 0.899 296 S HN 0.539 nan 8.310 nan 0.000 0.542 297 A N 2.040 125.075 122.820 0.359 0.000 2.303 297 A HA 0.624 4.944 4.320 -0.000 0.000 0.317 297 A C 0.044 177.816 177.584 0.314 0.000 1.149 297 A CA -0.646 51.580 52.037 0.315 0.000 0.822 297 A CB 0.397 19.586 19.000 0.314 0.000 1.131 297 A HN 0.608 nan 8.150 nan 0.000 0.493 298 V N 1.436 121.474 119.914 0.207 0.000 3.287 298 V HA 0.013 4.133 4.120 -0.000 0.000 0.306 298 V C 0.808 176.996 176.094 0.157 0.000 1.103 298 V CA -0.091 62.305 62.300 0.160 0.000 1.159 298 V CB 1.144 33.024 31.823 0.095 0.000 1.036 298 V HN 0.617 nan 8.190 nan 0.000 0.487 299 V N 3.011 122.999 119.914 0.122 0.000 2.673 299 V HA 0.038 4.158 4.120 -0.000 0.000 0.303 299 V C 0.811 176.916 176.094 0.019 0.000 1.046 299 V CA 0.330 62.645 62.300 0.024 0.000 1.126 299 V CB 0.731 32.585 31.823 0.053 0.000 0.934 299 V HN 0.937 nan 8.190 nan 0.000 0.487 300 N N 4.013 122.707 118.700 -0.010 0.000 2.480 300 N HA 0.330 5.070 4.740 -0.000 0.000 0.281 300 N C -0.606 174.899 175.510 -0.008 0.000 1.381 300 N CA -0.279 52.776 53.050 0.008 0.000 0.903 300 N CB 0.127 38.630 38.487 0.026 0.000 1.274 300 N HN 0.711 nan 8.380 nan 0.000 0.505 301 I N -2.713 117.845 120.570 -0.020 0.000 2.969 301 I HA 0.632 4.802 4.170 -0.000 0.000 0.307 301 I C -0.134 175.972 176.117 -0.019 0.000 1.149 301 I CA -1.214 60.072 61.300 -0.025 0.000 1.008 301 I CB 1.949 39.923 38.000 -0.043 0.000 1.232 301 I HN -0.040 nan 8.210 nan 0.000 0.435 302 S N 2.557 118.246 115.700 -0.018 0.000 2.586 302 S HA 0.874 5.344 4.470 -0.000 0.000 0.274 302 S C 0.436 175.022 174.600 -0.024 0.000 1.281 302 S CA 0.473 58.664 58.200 -0.014 0.000 1.035 302 S CB 1.072 64.267 63.200 -0.009 0.000 0.962 302 S HN 1.772 nan 8.310 nan 0.000 0.512 303 G N 2.661 111.449 108.800 -0.021 0.000 2.163 303 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.207 303 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.207 303 G C -2.731 172.153 174.900 -0.027 0.000 2.263 303 G CA -0.285 44.796 45.100 -0.032 0.000 1.616 303 G HN 0.783 nan 8.290 nan 0.000 0.521 304 P HA 0.367 nan 4.420 nan 0.000 0.269 304 P C -2.378 174.946 177.300 0.039 0.000 1.217 304 P CA -0.701 62.398 63.100 -0.002 0.000 0.783 304 P CB 0.090 31.811 31.700 0.034 0.000 0.898 305 P HA 0.039 nan 4.420 nan 0.000 0.269 305 P C -0.472 176.843 177.300 0.025 0.000 1.215 305 P CA 0.086 63.208 63.100 0.036 0.000 0.780 305 P CB 0.202 31.921 31.700 0.032 0.000 0.898 306 K N 3.286 123.691 120.400 0.009 0.000 2.155 306 K HA 0.254 4.574 4.320 -0.000 0.000 0.240 306 K C 0.485 177.060 176.600 -0.042 0.000 1.193 306 K CA 0.119 56.410 56.287 0.007 0.000 1.104 306 K CB -1.078 31.433 32.500 0.019 0.000 1.558 306 K HN 0.524 nan 8.250 nan 0.000 0.313 307 I N -1.465 119.033 120.570 -0.119 0.000 3.239 307 I HA 0.435 4.605 4.170 -0.000 0.000 0.314 307 I C 0.317 176.265 176.117 -0.283 0.000 1.126 307 I CA -1.067 60.021 61.300 -0.354 0.000 0.973 307 I CB 1.985 39.405 38.000 -0.967 0.000 1.252 307 I HN 0.051 nan 8.210 nan 0.000 0.463 308 N N 1.391 119.833 118.700 -0.430 0.000 2.282 308 N HA 0.222 4.962 4.740 -0.000 0.000 0.240 308 N C -0.838 174.138 175.510 -0.889 0.000 1.182 308 N CA -0.346 52.480 53.050 -0.373 0.000 0.874 308 N CB 0.039 38.486 38.487 -0.067 0.000 1.126 308 N HN 0.677 nan 8.380 nan 0.000 0.516 309 F N -1.458 117.947 119.950 -0.909 0.000 2.643 309 F HA 0.679 5.206 4.527 -0.000 0.000 0.314 309 F C -0.702 174.582 175.800 -0.859 0.000 1.096 309 F CA -1.800 55.587 58.000 -1.022 0.000 0.953 309 F CB 0.761 39.137 39.000 -1.040 0.000 1.345 309 F HN -0.269 nan 8.300 nan 0.000 0.468 310 I N 2.954 123.302 120.570 -0.369 0.000 2.396 310 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 310 I C -0.642 175.571 176.117 0.160 0.000 0.999 310 I CA -0.313 60.870 61.300 -0.195 0.000 1.310 310 I CB 1.181 39.108 38.000 -0.123 0.000 1.404 310 I HN 0.809 nan 8.210 nan 0.000 0.496 311 N N 2.801 121.641 118.700 0.234 0.000 3.039 311 N HA 0.217 4.957 4.740 -0.000 0.000 0.257 311 N C -0.254 175.429 175.510 0.289 0.000 1.497 311 N CA -0.712 52.509 53.050 0.285 0.000 0.861 311 N CB 0.686 39.388 38.487 0.359 0.000 1.479 311 N HN 0.276 nan 8.380 nan 0.000 0.547 312 D N -0.072 120.480 120.400 0.254 0.000 2.178 312 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 312 D C 1.246 177.658 176.300 0.187 0.000 0.974 312 D CA 1.126 55.274 54.000 0.246 0.000 0.841 312 D CB 0.150 41.060 40.800 0.184 0.000 0.953 312 D HN 0.634 nan 8.370 nan 0.000 0.478 313 K N -0.382 120.121 120.400 0.171 0.000 2.057 313 K HA -0.197 4.122 4.320 -0.000 0.000 0.207 313 K C 2.208 178.883 176.600 0.124 0.000 1.049 313 K CA 0.866 57.229 56.287 0.126 0.000 0.931 313 K CB -0.186 32.385 32.500 0.119 0.000 0.714 313 K HN 0.117 nan 8.250 nan 0.000 0.440 314 Y N 0.643 120.968 120.300 0.043 0.000 2.145 314 Y HA -0.296 4.254 4.550 -0.000 0.000 0.286 314 Y C 2.110 178.015 175.900 0.009 0.000 1.145 314 Y CA 1.679 59.790 58.100 0.019 0.000 1.148 314 Y CB -0.498 37.978 38.460 0.026 0.000 0.981 314 Y HN 0.131 nan 8.280 nan 0.000 0.507 315 c N 0.618 119.241 118.600 0.039 0.000 2.429 315 c HA -0.094 4.476 4.570 -0.000 0.000 0.277 315 c C 3.075 177.105 174.090 -0.099 0.000 1.262 315 c CA 1.090 57.351 56.329 -0.114 0.000 1.733 315 c CB -1.783 40.706 42.510 -0.034 0.000 2.010 315 c HN 0.760 nan 8.230 nan 0.000 0.483 316 A N 0.840 123.662 122.820 0.003 0.000 1.865 316 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 316 A C 2.385 179.931 177.584 -0.064 0.000 1.191 316 A CA 2.249 54.286 52.037 0.000 0.000 0.623 316 A CB -1.094 17.927 19.000 0.034 0.000 0.826 316 A HN 0.602 nan 8.150 nan 0.000 0.444 317 A N -0.551 122.212 122.820 -0.096 0.000 2.076 317 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 317 A C 2.039 179.504 177.584 -0.198 0.000 1.160 317 A CA 2.161 54.123 52.037 -0.124 0.000 0.653 317 A CB -1.067 17.864 19.000 -0.114 0.000 0.801 317 A HN 0.800 nan 8.150 nan 0.000 0.455 318 T N -4.273 110.095 114.554 -0.310 0.000 3.145 318 T HA 0.439 4.789 4.350 -0.000 0.000 0.255 318 T C 1.111 175.696 174.700 -0.192 0.000 1.039 318 T CA 0.768 62.672 62.100 -0.326 0.000 0.928 318 T CB 0.009 68.513 68.868 -0.606 0.000 1.029 318 T HN 1.621 nan 8.240 nan 0.000 0.554 319 G N 1.179 109.902 108.800 -0.127 0.000 2.182 319 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.248 319 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.248 319 G C 0.310 175.180 174.900 -0.050 0.000 1.042 319 G CA -0.299 44.758 45.100 -0.071 0.000 0.775 319 G HN 1.183 nan 8.290 nan 0.000 0.501 320 A N 0.156 122.945 122.820 -0.052 0.000 3.126 320 A HA 0.547 4.867 4.320 -0.000 0.000 0.268 320 A C 1.543 179.173 177.584 0.076 0.000 1.605 320 A CA 0.435 52.468 52.037 -0.007 0.000 1.305 320 A CB -0.199 18.757 19.000 -0.074 0.000 1.160 320 A HN 0.358 nan 8.150 nan 0.000 0.609 321 N N 0.904 119.632 118.700 0.046 0.000 2.058 321 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 321 N C 1.372 176.916 175.510 0.058 0.000 1.037 321 N CA 1.632 54.709 53.050 0.045 0.000 0.848 321 N CB -0.134 38.365 38.487 0.021 0.000 1.021 321 N HN 0.646 nan 8.380 nan 0.000 0.422 322 E N 0.414 120.650 120.200 0.060 0.000 2.051 322 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 322 E C 1.833 178.477 176.600 0.074 0.000 0.991 322 E CA 0.672 57.102 56.400 0.051 0.000 0.799 322 E CB -0.527 29.202 29.700 0.048 0.000 0.748 322 E HN 0.410 nan 8.360 nan 0.000 0.449 323 Y N 0.268 120.560 120.300 -0.013 0.000 2.069 323 Y HA -0.344 4.206 4.550 -0.000 0.000 0.278 323 Y C 1.956 177.854 175.900 -0.004 0.000 1.175 323 Y CA 2.109 60.203 58.100 -0.010 0.000 1.134 323 Y CB -0.141 38.310 38.460 -0.015 0.000 0.965 323 Y HN 0.068 nan 8.280 nan 0.000 0.498 324 M N -0.257 119.401 119.600 0.096 0.000 2.200 324 M HA -0.142 4.338 4.480 -0.000 0.000 0.265 324 M C 2.319 178.592 176.300 -0.045 0.000 1.066 324 M CA 1.576 56.883 55.300 0.012 0.000 1.127 324 M CB -1.226 31.424 32.600 0.084 0.000 1.379 324 M HN 0.302 nan 8.290 nan 0.000 0.420 325 R N 0.509 120.997 120.500 -0.021 0.000 2.148 325 R HA -0.047 4.293 4.340 -0.000 0.000 0.227 325 R C 1.292 177.556 176.300 -0.060 0.000 1.103 325 R CA 0.867 56.948 56.100 -0.031 0.000 0.983 325 R CB -0.012 30.280 30.300 -0.014 0.000 0.874 325 R HN 0.332 nan 8.270 nan 0.000 0.451 326 L N -0.405 120.765 121.223 -0.088 0.000 2.685 326 L HA 0.277 4.617 4.340 -0.000 0.000 0.233 326 L C 0.795 177.576 176.870 -0.147 0.000 1.173 326 L CA 0.389 55.166 54.840 -0.105 0.000 0.961 326 L CB 1.029 43.032 42.059 -0.093 0.000 1.217 326 L HN 0.497 nan 8.230 nan 0.000 0.478 327 G N -1.188 107.514 108.800 -0.163 0.000 2.179 327 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.220 327 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.220 327 G C 0.782 175.520 174.900 -0.271 0.000 0.990 327 G CA -0.136 44.859 45.100 -0.174 0.000 0.646 327 G HN 0.679 nan 8.290 nan 0.000 0.517 328 G N -0.471 108.020 108.800 -0.515 0.000 2.582 328 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.300 328 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.300 328 G C 1.215 175.752 174.900 -0.604 0.000 1.300 328 G CA 1.667 46.249 45.100 -0.863 0.000 0.959 328 G HN 1.354 nan 8.290 nan 0.000 0.548 329 T N 0.720 115.188 114.554 -0.144 0.000 2.788 329 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 329 T C 2.239 176.942 174.700 0.006 0.000 1.044 329 T CA 1.960 64.107 62.100 0.078 0.000 1.139 329 T CB -0.182 68.808 68.868 0.204 0.000 0.867 329 T HN 0.649 nan 8.240 nan 0.000 0.454 330 K N 0.868 121.253 120.400 -0.025 0.000 2.097 330 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 330 K C 2.469 179.039 176.600 -0.050 0.000 1.049 330 K CA 1.477 57.750 56.287 -0.023 0.000 0.933 330 K CB -0.094 32.393 32.500 -0.022 0.000 0.717 330 K HN 0.248 nan 8.250 nan 0.000 0.442 331 Q N 0.696 120.437 119.800 -0.098 0.000 2.079 331 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 331 Q C 2.069 178.022 176.000 -0.077 0.000 0.974 331 Q CA 1.900 57.644 55.803 -0.098 0.000 0.840 331 Q CB -0.206 28.451 28.738 -0.136 0.000 0.898 331 Q HN 0.340 nan 8.270 nan 0.000 0.430 332 M N -0.430 119.125 119.600 -0.076 0.000 2.086 332 M HA -0.010 4.470 4.480 -0.000 0.000 0.261 332 M C 1.887 178.168 176.300 -0.031 0.000 1.067 332 M CA 2.368 57.651 55.300 -0.028 0.000 1.116 332 M CB -0.826 31.800 32.600 0.043 0.000 1.348 332 M HN 0.275 nan 8.290 nan 0.000 0.407 333 G N -0.634 108.156 108.800 -0.017 0.000 2.448 333 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 333 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 333 G C 1.144 176.031 174.900 -0.023 0.000 1.127 333 G CA 1.078 46.166 45.100 -0.019 0.000 0.766 333 G HN 0.488 nan 8.290 nan 0.000 0.552 334 D N 1.040 121.424 120.400 -0.026 0.000 2.144 334 D HA -0.017 4.623 4.640 -0.000 0.000 0.200 334 D C 2.802 179.088 176.300 -0.024 0.000 0.978 334 D CA 1.134 55.121 54.000 -0.021 0.000 0.833 334 D CB -0.335 40.449 40.800 -0.026 0.000 0.961 334 D HN 0.306 nan 8.370 nan 0.000 0.470 335 A N 0.524 123.321 122.820 -0.039 0.000 1.930 335 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 335 A C 2.231 179.779 177.584 -0.059 0.000 1.175 335 A CA 1.191 53.200 52.037 -0.047 0.000 0.627 335 A CB -0.491 18.474 19.000 -0.058 0.000 0.815 335 A HN 0.143 nan 8.150 nan 0.000 0.443 336 M N -0.486 119.069 119.600 -0.075 0.000 2.175 336 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 336 M C 2.341 178.620 176.300 -0.034 0.000 1.063 336 M CA 1.546 56.780 55.300 -0.110 0.000 1.119 336 M CB -0.222 32.272 32.600 -0.177 0.000 1.377 336 M HN 0.354 nan 8.290 nan 0.000 0.415 337 S N 0.151 115.858 115.700 0.010 0.000 2.382 337 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 337 S C 1.855 176.550 174.600 0.158 0.000 1.027 337 S CA 1.073 59.319 58.200 0.076 0.000 0.991 337 S CB -0.282 62.939 63.200 0.035 0.000 0.823 337 S HN 0.433 nan 8.310 nan 0.000 0.469 338 R N 0.722 121.280 120.500 0.097 0.000 2.148 338 R HA 0.128 4.468 4.340 -0.000 0.000 0.227 338 R C 0.886 177.297 176.300 0.185 0.000 1.103 338 R CA 0.643 56.814 56.100 0.118 0.000 0.983 338 R CB -0.232 30.092 30.300 0.040 0.000 0.874 338 R HN 0.426 nan 8.270 nan 0.000 0.451 339 G N 0.658 109.471 108.800 0.022 0.000 3.226 339 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.685 339 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.685 339 G C -0.776 173.992 174.900 -0.220 0.000 1.207 339 G CA -0.905 43.996 45.100 -0.331 0.000 0.877 339 G HN -0.022 nan 8.290 nan 0.000 0.585 340 M N 1.118 120.554 119.600 -0.274 0.000 2.619 340 M HA 0.612 5.091 4.480 -0.000 0.000 0.297 340 M C 0.182 176.350 176.300 -0.221 0.000 1.229 340 M CA -1.187 53.985 55.300 -0.213 0.000 0.860 340 M CB 2.658 35.134 32.600 -0.207 0.000 1.741 340 M HN 0.361 nan 8.290 nan 0.000 0.462 341 V N 2.428 122.203 119.914 -0.233 0.000 2.432 341 V HA 0.238 4.358 4.120 -0.000 0.000 0.275 341 V C -0.474 175.460 176.094 -0.267 0.000 1.043 341 V CA -0.710 61.428 62.300 -0.270 0.000 0.925 341 V CB 1.270 32.815 31.823 -0.464 0.000 0.985 341 V HN 0.587 nan 8.190 nan 0.000 0.466 342 L N 5.979 127.081 121.223 -0.202 0.000 2.369 342 L HA 0.622 4.962 4.340 -0.000 0.000 0.279 342 L C 0.392 177.143 176.870 -0.198 0.000 1.108 342 L CA 0.477 55.191 54.840 -0.209 0.000 0.852 342 L CB 0.354 42.340 42.059 -0.121 0.000 1.169 342 L HN 0.760 nan 8.230 nan 0.000 0.452 343 A N 6.814 129.415 122.820 -0.365 0.000 2.337 343 A HA 0.837 5.157 4.320 -0.000 0.000 0.329 343 A C -0.637 176.719 177.584 -0.381 0.000 1.146 343 A CA -0.637 51.171 52.037 -0.382 0.000 0.800 343 A CB 0.921 19.484 19.000 -0.728 0.000 1.220 343 A HN 0.758 nan 8.150 nan 0.000 0.472 344 M N 2.244 121.731 119.600 -0.189 0.000 2.263 344 M HA 0.473 4.953 4.480 -0.000 0.000 0.295 344 M C -0.301 176.071 176.300 0.119 0.000 1.028 344 M CA -0.188 55.079 55.300 -0.056 0.000 0.921 344 M CB 2.499 35.012 32.600 -0.146 0.000 1.601 344 M HN 0.937 nan 8.290 nan 0.000 0.440 345 S N 1.853 117.746 115.700 0.322 0.000 2.671 345 S HA 0.920 5.390 4.470 -0.000 0.000 0.277 345 S C -1.177 173.679 174.600 0.427 0.000 1.165 345 S CA -0.841 57.540 58.200 0.301 0.000 0.822 345 S CB 2.029 65.368 63.200 0.232 0.000 1.150 345 S HN 0.490 nan 8.310 nan 0.000 0.479 346 V N 1.266 121.385 119.914 0.341 0.000 2.525 346 V HA 0.872 4.992 4.120 -0.000 0.000 0.299 346 V C -0.715 175.575 176.094 0.326 0.000 1.034 346 V CA -0.500 61.974 62.300 0.290 0.000 0.863 346 V CB 0.695 32.587 31.823 0.115 0.000 0.999 346 V HN 1.130 nan 8.190 nan 0.000 0.423 347 W N 4.008 125.310 121.300 0.002 0.000 2.989 347 W HA 0.814 5.474 4.660 -0.000 0.000 0.344 347 W C -2.436 174.136 176.519 0.088 0.000 1.233 347 W CA -1.199 56.107 57.345 -0.066 0.000 1.187 347 W CB 1.322 30.765 29.460 -0.029 0.000 1.443 347 W HN 0.788 nan 8.180 nan 0.000 0.573 348 W N 0.715 122.061 121.300 0.076 0.000 3.038 348 W HA 0.738 5.398 4.660 0.000 0.000 0.347 348 W C -1.686 174.865 176.519 0.054 0.000 1.219 348 W CA -2.624 54.652 57.345 -0.114 0.000 1.142 348 W CB 0.671 30.089 29.460 -0.070 0.000 1.484 348 W HN 0.596 nan 8.180 nan 0.000 0.586 349 S N 0.064 115.990 115.700 0.376 0.000 2.672 349 S HA 0.286 4.756 4.470 -0.000 0.000 0.291 349 S C 0.001 174.773 174.600 0.286 0.000 1.145 349 S CA -0.288 58.136 58.200 0.372 0.000 1.013 349 S CB 1.640 65.036 63.200 0.325 0.000 1.017 349 S HN 0.558 nan 8.310 nan 0.000 0.487 350 E N 3.382 123.735 120.200 0.256 0.000 2.358 350 E HA 0.150 4.500 4.350 -0.000 0.000 0.195 350 E C 1.741 178.520 176.600 0.298 0.000 1.010 350 E CA 1.338 57.867 56.400 0.216 0.000 0.856 350 E CB -0.237 29.549 29.700 0.144 0.000 0.795 350 E HN 0.850 nan 8.360 nan 0.000 0.504 351 G N 0.240 109.168 108.800 0.213 0.000 2.459 351 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.213 351 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.213 351 G C 0.944 175.827 174.900 -0.028 0.000 1.155 351 G CA 0.901 46.063 45.100 0.103 0.000 0.811 351 G HN 0.387 nan 8.290 nan 0.000 0.534 352 D N -1.810 118.593 120.400 0.004 0.000 2.516 352 D HA 0.041 4.681 4.640 -0.000 0.000 0.241 352 D C 0.599 176.808 176.300 -0.152 0.000 1.246 352 D CA -0.704 53.206 54.000 -0.150 0.000 0.808 352 D CB -0.438 40.389 40.800 0.045 0.000 1.147 352 D HN 0.112 nan 8.370 nan 0.000 0.527 353 F N 0.333 120.270 119.950 -0.021 0.000 3.100 353 F HA -0.260 4.267 4.527 -0.000 0.000 0.284 353 F C 0.987 176.676 175.800 -0.185 0.000 0.875 353 F CA 0.546 58.485 58.000 -0.102 0.000 1.039 353 F CB -2.514 36.413 39.000 -0.121 0.000 1.111 353 F HN 0.154 nan 8.300 nan 0.000 0.575 354 M N -2.243 117.315 119.600 -0.069 0.000 2.872 354 M HA -0.258 4.222 4.480 -0.000 0.000 0.200 354 M C 1.356 177.286 176.300 -0.616 0.000 0.582 354 M CA 0.906 55.919 55.300 -0.478 0.000 0.706 354 M CB -1.437 30.852 32.600 -0.517 0.000 2.560 354 M HN 0.483 nan 8.290 nan 0.000 0.476 355 A N 0.211 122.867 122.820 -0.273 0.000 1.986 355 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 355 A C 1.634 179.094 177.584 -0.206 0.000 1.171 355 A CA 1.907 53.831 52.037 -0.187 0.000 0.640 355 A CB -0.986 17.972 19.000 -0.071 0.000 0.811 355 A HN 1.027 nan 8.150 nan 0.000 0.451 356 W N -1.101 120.164 121.300 -0.059 0.000 2.465 356 W HA -0.006 4.654 4.660 -0.000 0.000 0.268 356 W C 1.311 177.744 176.519 -0.143 0.000 1.242 356 W CA 1.024 58.317 57.345 -0.087 0.000 1.248 356 W CB -0.765 28.645 29.460 -0.082 0.000 1.118 356 W HN 0.327 nan 8.180 nan 0.000 0.587 357 L N 2.478 123.100 121.223 -1.000 0.000 2.253 357 L HA 0.074 4.414 4.340 -0.000 0.000 0.205 357 L C 0.908 177.547 176.870 -0.384 0.000 1.078 357 L CA 2.286 56.617 54.840 -0.848 0.000 0.805 357 L CB -0.550 40.650 42.059 -1.431 0.000 0.963 357 L HN -0.036 nan 8.230 nan 0.000 0.459 358 D N -1.953 118.252 120.400 -0.326 0.000 2.692 358 D HA 0.178 4.818 4.640 -0.000 0.000 0.290 358 D C -0.105 176.131 176.300 -0.107 0.000 1.455 358 D CA -0.202 53.696 54.000 -0.171 0.000 0.796 358 D CB -0.037 40.660 40.800 -0.173 0.000 1.131 358 D HN 0.355 nan 8.370 nan 0.000 0.467 359 Q N -0.268 119.477 119.800 -0.091 0.000 2.451 359 Q HA 0.579 4.918 4.340 -0.000 0.000 0.281 359 Q C 0.585 176.569 176.000 -0.027 0.000 1.099 359 Q CA -0.765 55.008 55.803 -0.050 0.000 0.806 359 Q CB 2.547 31.258 28.738 -0.046 0.000 1.419 359 Q HN 0.167 nan 8.270 nan 0.000 0.427 360 G N 0.071 108.863 108.800 -0.014 0.000 2.583 360 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.292 360 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.292 360 G C 0.793 175.693 174.900 0.000 0.000 1.203 360 G CA 0.541 45.638 45.100 -0.005 0.000 0.987 360 G HN 1.050 nan 8.290 nan 0.000 0.554 361 V N -1.365 118.551 119.914 0.003 0.000 2.913 361 V HA 0.353 4.473 4.120 -0.000 0.000 0.260 361 V C 2.833 178.934 176.094 0.011 0.000 1.098 361 V CA 2.549 64.852 62.300 0.005 0.000 1.121 361 V CB -1.006 30.817 31.823 0.000 0.000 0.714 361 V HN 2.082 nan 8.190 nan 0.000 0.487 362 A N 0.235 123.061 122.820 0.009 0.000 1.975 362 A HA 0.610 4.930 4.320 -0.000 0.000 0.215 362 A C 1.450 179.038 177.584 0.006 0.000 1.170 362 A CA 1.260 53.304 52.037 0.012 0.000 0.656 362 A CB -0.437 18.556 19.000 -0.011 0.000 0.821 362 A HN 1.044 nan 8.150 nan 0.000 0.449 363 G N -2.046 106.751 108.800 -0.006 0.000 2.570 363 G HA2 0.455 4.415 3.960 -0.000 0.000 0.310 363 G HA3 0.455 4.415 3.960 -0.000 0.000 0.310 363 G C -2.955 171.945 174.900 -0.000 0.000 1.266 363 G CA 0.223 45.323 45.100 0.000 0.000 0.825 363 G HN -0.139 nan 8.290 nan 0.000 0.483 364 P HA 0.306 nan 4.420 nan 0.000 0.263 364 P C 0.012 177.304 177.300 -0.014 0.000 1.448 364 P CA -0.106 62.996 63.100 0.002 0.000 0.983 364 P CB -0.029 31.680 31.700 0.015 0.000 1.481 365 c N 0.876 119.459 118.600 -0.027 0.000 2.351 365 c HA 0.454 5.024 4.570 -0.000 0.000 0.359 365 c C 0.951 175.031 174.090 -0.017 0.000 1.193 365 c CA -0.131 56.180 56.329 -0.030 0.000 2.270 365 c CB 1.080 43.560 42.510 -0.049 0.000 2.369 365 c HN 0.325 nan 8.230 nan 0.000 0.553 366 D N 0.608 121.002 120.400 -0.011 0.000 2.511 366 D HA 0.477 5.117 4.640 -0.000 0.000 0.276 366 D C 0.573 176.887 176.300 0.024 0.000 1.220 366 D CA -0.458 53.543 54.000 0.002 0.000 1.077 366 D CB 0.507 41.307 40.800 0.000 0.000 1.126 366 D HN 0.521 nan 8.370 nan 0.000 0.583 367 A N -1.378 121.464 122.820 0.037 0.000 2.238 367 A HA 0.188 4.508 4.320 -0.000 0.000 0.208 367 A C 1.356 179.051 177.584 0.185 0.000 1.177 367 A CA 1.237 53.318 52.037 0.073 0.000 0.804 367 A CB -0.882 18.138 19.000 0.032 0.000 0.823 367 A HN 0.680 nan 8.150 nan 0.000 0.482 368 T N -3.966 110.666 114.554 0.130 0.000 3.029 368 T HA 0.029 4.379 4.350 -0.000 0.000 0.256 368 T C 1.305 175.960 174.700 -0.076 0.000 0.914 368 T CA 0.588 62.753 62.100 0.109 0.000 0.880 368 T CB -0.493 68.407 68.868 0.052 0.000 1.246 368 T HN 0.543 nan 8.240 nan 0.000 0.523 369 E N 1.793 121.956 120.200 -0.062 0.000 2.265 369 E HA 0.021 4.371 4.350 -0.000 0.000 0.196 369 E C 2.185 178.671 176.600 -0.191 0.000 0.996 369 E CA 1.177 57.505 56.400 -0.120 0.000 0.832 369 E CB -0.822 28.830 29.700 -0.079 0.000 0.756 369 E HN 0.558 nan 8.360 nan 0.000 0.491 370 G N 1.703 110.400 108.800 -0.172 0.000 2.484 370 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 370 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 370 G C 0.544 175.085 174.900 -0.598 0.000 1.130 370 G CA 0.192 45.155 45.100 -0.228 0.000 0.784 370 G HN 0.260 nan 8.290 nan 0.000 0.543 371 D N 0.996 120.716 120.400 -1.133 0.000 2.648 371 D HA -0.015 4.625 4.640 -0.000 0.000 0.229 371 D C -1.107 174.638 176.300 -0.925 0.000 1.119 371 D CA -1.026 51.992 54.000 -1.637 0.000 0.850 371 D CB 1.556 41.635 40.800 -1.202 0.000 1.169 371 D HN 0.031 nan 8.370 nan 0.000 0.489 372 P HA -0.190 nan 4.420 nan 0.000 0.216 372 P C 1.282 178.069 177.300 -0.856 0.000 1.150 372 P CA 1.393 63.741 63.100 -1.253 0.000 0.843 372 P CB 0.061 30.674 31.700 -1.811 0.000 0.787 373 K N -0.554 119.503 120.400 -0.572 0.000 2.147 373 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 373 K C 1.370 177.800 176.600 -0.284 0.000 1.049 373 K CA 1.393 57.474 56.287 -0.344 0.000 0.936 373 K CB -0.373 31.973 32.500 -0.256 0.000 0.722 373 K HN 0.081 nan 8.250 nan 0.000 0.446 374 N N 1.051 119.553 118.700 -0.330 0.000 2.336 374 N HA -0.003 4.737 4.740 -0.000 0.000 0.177 374 N C 2.069 177.449 175.510 -0.216 0.000 1.018 374 N CA 0.784 53.690 53.050 -0.239 0.000 0.878 374 N CB -0.131 38.215 38.487 -0.234 0.000 0.997 374 N HN 0.189 nan 8.380 nan 0.000 0.433 375 I N 1.581 121.976 120.570 -0.292 0.000 2.185 375 I HA -0.256 3.914 4.170 -0.000 0.000 0.246 375 I C 2.194 178.251 176.117 -0.100 0.000 1.088 375 I CA 1.267 62.450 61.300 -0.195 0.000 1.347 375 I CB -0.451 37.416 38.000 -0.223 0.000 1.041 375 I HN -0.001 nan 8.210 nan 0.000 0.415 376 V N -1.775 118.073 119.914 -0.109 0.000 2.970 376 V HA -0.147 3.973 4.120 -0.000 0.000 0.260 376 V C 2.137 178.213 176.094 -0.030 0.000 1.100 376 V CA 1.220 63.511 62.300 -0.015 0.000 1.122 376 V CB -0.858 30.977 31.823 0.019 0.000 0.721 376 V HN 0.354 nan 8.190 nan 0.000 0.483 377 K N 0.813 121.175 120.400 -0.064 0.000 2.007 377 K HA 0.023 4.343 4.320 -0.000 0.000 0.206 377 K C 2.155 178.732 176.600 -0.038 0.000 1.047 377 K CA 1.568 57.824 56.287 -0.051 0.000 0.937 377 K CB -0.506 31.955 32.500 -0.065 0.000 0.718 377 K HN 0.399 nan 8.250 nan 0.000 0.438 378 V N 0.703 120.589 119.914 -0.048 0.000 2.261 378 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 378 V C 0.871 176.954 176.094 -0.018 0.000 1.047 378 V CA 1.409 63.688 62.300 -0.035 0.000 1.015 378 V CB -0.293 31.503 31.823 -0.044 0.000 0.642 378 V HN 0.370 nan 8.190 nan 0.000 0.446 379 Q N 0.081 119.876 119.800 -0.008 0.000 2.337 379 Q HA 0.304 4.644 4.340 -0.000 0.000 0.264 379 Q C -2.159 173.859 176.000 0.031 0.000 1.007 379 Q CA -1.956 53.854 55.803 0.012 0.000 0.727 379 Q CB 2.249 30.998 28.738 0.018 0.000 1.256 379 Q HN 0.125 nan 8.270 nan 0.000 0.467 380 P HA -0.070 nan 4.420 nan 0.000 0.219 380 P C -0.457 176.878 177.300 0.058 0.000 1.150 380 P CA 0.907 64.029 63.100 0.037 0.000 0.814 380 P CB 0.445 32.158 31.700 0.022 0.000 0.787 381 N N -0.133 118.596 118.700 0.048 0.000 2.790 381 N HA 0.253 4.993 4.740 -0.000 0.000 0.256 381 N C -2.820 172.715 175.510 0.042 0.000 1.409 381 N CA -1.363 51.714 53.050 0.045 0.000 0.799 381 N CB 1.234 39.737 38.487 0.026 0.000 1.170 381 N HN 0.057 nan 8.380 nan 0.000 0.507 382 P HA -0.002 nan 4.420 nan 0.000 0.265 382 P C -0.151 177.166 177.300 0.027 0.000 1.193 382 P CA 0.547 63.683 63.100 0.060 0.000 0.765 382 P CB 0.709 32.477 31.700 0.114 0.000 0.823 383 E N 1.226 121.438 120.200 0.020 0.000 2.449 383 E HA 0.742 5.092 4.350 -0.000 0.000 0.278 383 E C -1.895 174.698 176.600 -0.012 0.000 1.059 383 E CA -1.168 55.234 56.400 0.003 0.000 0.854 383 E CB 1.751 31.449 29.700 -0.002 0.000 1.465 383 E HN 0.197 nan 8.360 nan 0.000 0.462 384 V N 0.126 120.009 119.914 -0.051 0.000 3.000 384 V HA 0.517 4.637 4.120 -0.000 0.000 0.300 384 V C -1.800 174.165 176.094 -0.216 0.000 1.251 384 V CA -0.111 62.099 62.300 -0.150 0.000 0.972 384 V CB 2.493 34.187 31.823 -0.214 0.000 1.065 384 V HN 0.855 nan 8.190 nan 0.000 0.431 385 T N 7.148 121.542 114.554 -0.267 0.000 2.833 385 T HA 0.615 4.964 4.350 -0.000 0.000 0.297 385 T C -0.924 173.626 174.700 -0.249 0.000 1.015 385 T CA 0.046 62.035 62.100 -0.186 0.000 0.963 385 T CB 0.456 69.279 68.868 -0.075 0.000 0.955 385 T HN 0.402 nan 8.240 nan 0.000 0.449 386 F N 2.620 122.594 119.950 0.040 0.000 2.399 386 F HA 0.666 5.193 4.527 -0.000 0.000 0.334 386 F C 1.097 176.919 175.800 0.037 0.000 1.097 386 F CA -0.462 57.564 58.000 0.044 0.000 1.076 386 F CB 1.431 40.414 39.000 -0.028 0.000 1.162 386 F HN 0.572 nan 8.300 nan 0.000 0.495 387 S N 0.760 116.609 115.700 0.249 0.000 2.625 387 S HA 0.448 4.918 4.470 -0.000 0.000 0.271 387 S C -0.597 174.087 174.600 0.139 0.000 1.161 387 S CA -1.168 57.120 58.200 0.147 0.000 0.820 387 S CB 1.413 64.663 63.200 0.083 0.000 1.137 387 S HN 0.673 nan 8.310 nan 0.000 0.470 388 N N -0.069 118.712 118.700 0.134 0.000 2.714 388 N HA -0.154 4.586 4.740 -0.000 0.000 0.253 388 N C -0.907 174.678 175.510 0.125 0.000 1.024 388 N CA 0.576 53.724 53.050 0.164 0.000 0.726 388 N CB -1.630 36.887 38.487 0.051 0.000 0.908 388 N HN 0.700 nan 8.380 nan 0.000 0.542 389 I N 1.363 121.989 120.570 0.093 0.000 2.556 389 I HA 0.105 4.275 4.170 -0.000 0.000 0.284 389 I C 0.852 176.944 176.117 -0.042 0.000 1.114 389 I CA 0.142 61.401 61.300 -0.069 0.000 1.418 389 I CB 0.484 38.423 38.000 -0.100 0.000 1.394 389 I HN 0.177 nan 8.210 nan 0.000 0.552 390 R N 6.554 126.930 120.500 -0.206 0.000 2.533 390 R HA 0.652 4.992 4.340 -0.000 0.000 0.288 390 R C -1.647 174.541 176.300 -0.187 0.000 1.039 390 R CA -0.803 55.258 56.100 -0.066 0.000 0.909 390 R CB 1.269 31.590 30.300 0.036 0.000 1.195 390 R HN 0.381 nan 8.270 nan 0.000 0.438 391 I N 1.328 121.856 120.570 -0.069 0.000 2.493 391 I HA 0.801 4.971 4.170 -0.000 0.000 0.298 391 I C 0.569 176.728 176.117 0.070 0.000 0.998 391 I CA -0.190 61.135 61.300 0.040 0.000 1.137 391 I CB 2.196 40.287 38.000 0.151 0.000 1.310 391 I HN 0.970 nan 8.210 nan 0.000 0.445 392 G N 3.462 112.316 108.800 0.090 0.000 2.335 392 G HA2 0.291 4.251 3.960 -0.000 0.000 0.291 392 G HA3 0.291 4.251 3.960 -0.000 0.000 0.291 392 G C -1.713 173.226 174.900 0.065 0.000 1.261 392 G CA -0.898 44.244 45.100 0.069 0.000 0.871 392 G HN 0.560 nan 8.290 nan 0.000 0.491 393 E N 0.135 120.361 120.200 0.043 0.000 2.373 393 E HA 0.413 4.763 4.350 -0.000 0.000 0.267 393 E C 0.151 176.764 176.600 0.021 0.000 1.032 393 E CA -0.467 55.953 56.400 0.034 0.000 0.889 393 E CB 1.452 31.164 29.700 0.020 0.000 0.984 393 E HN 0.407 nan 8.360 nan 0.000 0.425 394 I N 2.646 123.224 120.570 0.014 0.000 2.906 394 I HA -0.101 4.069 4.170 -0.000 0.000 0.301 394 I C 1.381 177.490 176.117 -0.013 0.000 1.221 394 I CA 1.518 62.811 61.300 -0.011 0.000 1.435 394 I CB -0.303 37.675 38.000 -0.037 0.000 1.345 394 I HN 1.026 nan 8.210 nan 0.000 0.558 395 G N 4.241 113.036 108.800 -0.008 0.000 2.176 395 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.232 395 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.232 395 G C 0.628 175.528 174.900 0.000 0.000 0.986 395 G CA 0.357 45.455 45.100 -0.003 0.000 0.643 395 G HN 0.764 nan 8.290 nan 0.000 0.522 396 S N -0.890 114.811 115.700 0.001 0.000 2.666 396 S HA 0.260 4.730 4.470 -0.000 0.000 0.239 396 S C 1.860 176.453 174.600 -0.011 0.000 1.031 396 S CA 1.346 59.544 58.200 -0.003 0.000 1.015 396 S CB 0.293 63.494 63.200 0.001 0.000 0.981 396 S HN 1.180 nan 8.310 nan 0.000 0.547 397 T N 0.175 114.720 114.554 -0.015 0.000 3.010 397 T HA 0.212 4.562 4.350 -0.000 0.000 0.252 397 T C 1.090 175.761 174.700 -0.049 0.000 1.047 397 T CA 0.703 62.780 62.100 -0.038 0.000 1.140 397 T CB -0.443 68.395 68.868 -0.050 0.000 0.885 397 T HN 0.450 nan 8.240 nan 0.000 0.464 398 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 58.195 58.200 -0.008 0.000 1.107 398 S CB 0.000 63.223 63.200 0.038 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517