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 1f61_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASVVGTPKSA EQIQQEWDTN PRWKDVTRTY SAEDVVALQG SVVEEHTLAR DATA SEQUENCE RGAEVLWEQL HDLEWVNALG ALTGNMAVQQ VRAGLKAIYL SGWQVAGDAN DATA SEQUENCE LSGHTYPDQS LYPANSVPQV VRRINNALQR ADQIAKIEGD TSVENWLAPI DATA SEQUENCE VADGEAGFGG ALNVYELQKA LIAAGVAGSH WEDQLASEKK CGHLGGKVLI DATA SEQUENCE PTQQHIRTLT SARLAADVAD VPTVVIARTD AEAATLITSD VDERDQPFIT DATA SEQUENCE GERTREGFYR TKNGIEPCIA RAKAYAPFAD LIWMETGTPD LEAARQFSEA DATA SEQUENCE VKAEYPDQML AYNCSPSFNW KKHLDDATIA KFQKELAAMG FKFQFITLAG DATA SEQUENCE FHALNYSMFD LAYGYAQNQM SAYVELQERE FAAEERGYTA TKHQREVGAG DATA SEQUENCE YFDRIATTVD PNSSTTAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 S N -0.287 115.411 115.700 -0.004 0.000 2.586 2 S HA 0.450 4.921 4.470 0.001 0.000 0.274 2 S C 0.728 175.325 174.600 -0.005 0.000 1.281 2 S CA 0.220 58.417 58.200 -0.004 0.000 1.035 2 S CB 1.262 64.460 63.200 -0.004 0.000 0.962 2 S HN 1.908 nan 8.310 nan 0.000 0.512 3 V N 2.720 122.630 119.914 -0.005 0.000 3.483 3 V HA 0.430 4.550 4.120 0.001 0.000 0.301 3 V C 0.190 176.280 176.094 -0.007 0.000 1.389 3 V CA -0.315 61.981 62.300 -0.006 0.000 1.101 3 V CB -0.084 31.736 31.823 -0.005 0.000 0.971 3 V HN 0.533 nan 8.190 nan 0.000 0.434 4 V N 3.093 123.002 119.914 -0.007 0.000 2.493 4 V HA 0.500 4.621 4.120 0.001 0.000 0.292 4 V C 1.738 177.825 176.094 -0.013 0.000 1.016 4 V CA 1.390 63.685 62.300 -0.009 0.000 1.097 4 V CB -0.193 31.625 31.823 -0.009 0.000 0.947 4 V HN 0.973 nan 8.190 nan 0.000 0.479 5 G N 3.800 112.591 108.800 -0.016 0.000 2.155 5 G HA2 -0.269 3.692 3.960 0.001 0.000 0.257 5 G HA3 -0.269 3.692 3.960 0.001 0.000 0.257 5 G C 0.350 175.241 174.900 -0.015 0.000 0.983 5 G CA 0.307 45.394 45.100 -0.020 0.000 0.676 5 G HN 0.754 nan 8.290 nan 0.000 0.528 6 T N 2.533 117.080 114.554 -0.012 0.000 2.908 6 T HA 0.383 4.734 4.350 0.001 0.000 0.301 6 T C -1.407 173.286 174.700 -0.012 0.000 1.019 6 T CA 0.151 62.244 62.100 -0.011 0.000 1.152 6 T CB 0.993 69.854 68.868 -0.011 0.000 0.966 6 T HN 0.232 nan 8.240 nan 0.000 0.540 7 P HA 0.221 nan 4.420 nan 0.000 0.272 7 P C 0.100 177.387 177.300 -0.022 0.000 1.223 7 P CA -0.456 62.636 63.100 -0.014 0.000 0.784 7 P CB 0.597 32.288 31.700 -0.014 0.000 0.923 8 K N 0.461 120.844 120.400 -0.028 0.000 2.138 8 K HA 0.304 4.624 4.320 0.001 0.000 0.251 8 K C 0.708 177.274 176.600 -0.057 0.000 1.015 8 K CA -0.376 55.886 56.287 -0.041 0.000 0.917 8 K CB 0.342 32.812 32.500 -0.050 0.000 1.021 8 K HN 0.563 nan 8.250 nan 0.000 0.485 9 S N 0.006 115.667 115.700 -0.064 0.000 2.632 9 S HA 0.222 4.692 4.470 0.001 0.000 0.267 9 S C 1.119 175.652 174.600 -0.111 0.000 1.276 9 S CA -0.263 57.894 58.200 -0.071 0.000 0.998 9 S CB 1.486 64.651 63.200 -0.059 0.000 0.953 9 S HN 0.646 nan 8.310 nan 0.000 0.547 10 A N 0.800 123.553 122.820 -0.111 0.000 1.972 10 A HA -0.048 4.273 4.320 0.001 0.000 0.219 10 A C 1.935 179.404 177.584 -0.192 0.000 1.169 10 A CA 1.676 53.616 52.037 -0.163 0.000 0.635 10 A CB -1.108 17.823 19.000 -0.115 0.000 0.810 10 A HN 0.889 nan 8.150 nan 0.000 0.446 11 E N 0.311 120.434 120.200 -0.129 0.000 2.110 11 E HA -0.192 4.159 4.350 0.001 0.000 0.193 11 E C 2.173 178.693 176.600 -0.133 0.000 0.988 11 E CA 1.593 57.924 56.400 -0.114 0.000 0.804 11 E CB -0.346 29.313 29.700 -0.070 0.000 0.745 11 E HN 0.783 nan 8.360 nan 0.000 0.458 12 Q N 0.067 119.791 119.800 -0.126 0.000 2.084 12 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 12 Q C 2.289 178.175 176.000 -0.191 0.000 0.978 12 Q CA 1.105 56.838 55.803 -0.117 0.000 0.844 12 Q CB -0.194 28.494 28.738 -0.084 0.000 0.898 12 Q HN 0.329 nan 8.270 nan 0.000 0.426 13 I N 0.619 121.005 120.570 -0.306 0.000 2.179 13 I HA -0.301 3.869 4.170 0.001 0.000 0.242 13 I C 2.590 178.220 176.117 -0.811 0.000 1.088 13 I CA 1.190 62.149 61.300 -0.567 0.000 1.357 13 I CB -0.199 37.382 38.000 -0.699 0.000 1.051 13 I HN 0.212 nan 8.210 nan 0.000 0.409 14 Q N 0.922 120.348 119.800 -0.623 0.000 2.135 14 Q HA -0.295 4.045 4.340 0.001 0.000 0.204 14 Q C 2.046 177.960 176.000 -0.145 0.000 0.981 14 Q CA 1.933 57.493 55.803 -0.404 0.000 0.856 14 Q CB -0.253 28.356 28.738 -0.214 0.000 0.902 14 Q HN 0.405 nan 8.270 nan 0.000 0.425 15 Q N 0.354 120.083 119.800 -0.118 0.000 2.084 15 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 15 Q C 1.652 177.681 176.000 0.048 0.000 0.978 15 Q CA 2.146 57.938 55.803 -0.019 0.000 0.844 15 Q CB -0.112 28.610 28.738 -0.025 0.000 0.898 15 Q HN 0.590 nan 8.270 nan 0.000 0.426 16 E N -1.120 119.098 120.200 0.030 0.000 2.072 16 E HA -0.173 4.177 4.350 0.001 0.000 0.191 16 E C 1.597 178.450 176.600 0.422 0.000 0.985 16 E CA 1.032 57.547 56.400 0.192 0.000 0.801 16 E CB -0.247 29.572 29.700 0.198 0.000 0.750 16 E HN 0.484 nan 8.360 nan 0.000 0.452 17 W N 1.580 122.939 121.300 0.099 0.000 2.363 17 W HA -0.121 4.539 4.660 0.000 0.000 0.296 17 W C 1.670 178.266 176.519 0.128 0.000 1.212 17 W CA 0.595 57.974 57.345 0.057 0.000 1.260 17 W CB -0.755 28.624 29.460 -0.134 0.000 1.131 17 W HN 0.106 nan 8.180 nan 0.000 0.530 18 D N -1.280 119.296 120.400 0.293 0.000 2.149 18 D HA -0.099 4.542 4.640 0.001 0.000 0.201 18 D C 2.133 178.531 176.300 0.163 0.000 0.972 18 D CA 2.371 56.483 54.000 0.188 0.000 0.835 18 D CB -0.530 40.340 40.800 0.116 0.000 0.966 18 D HN 0.259 nan 8.370 nan 0.000 0.476 19 T N -2.682 111.972 114.554 0.167 0.000 3.000 19 T HA 0.013 4.364 4.350 0.001 0.000 0.248 19 T C 0.845 175.615 174.700 0.117 0.000 1.034 19 T CA -0.398 61.775 62.100 0.122 0.000 1.060 19 T CB 0.146 69.065 68.868 0.086 0.000 0.983 19 T HN -0.177 nan 8.240 nan 0.000 0.482 20 N N 3.562 122.361 118.700 0.164 0.000 2.475 20 N HA 0.160 4.901 4.740 0.001 0.000 0.267 20 N C -1.509 173.998 175.510 -0.004 0.000 1.169 20 N CA -1.801 51.289 53.050 0.066 0.000 0.947 20 N CB 1.721 40.242 38.487 0.057 0.000 1.061 20 N HN 0.099 nan 8.380 nan 0.000 0.466 21 P HA -0.143 nan 4.420 nan 0.000 0.223 21 P C 1.047 178.291 177.300 -0.094 0.000 1.144 21 P CA 0.692 63.783 63.100 -0.016 0.000 0.783 21 P CB 0.427 32.130 31.700 0.005 0.000 0.771 22 R N 0.310 120.591 120.500 -0.365 0.000 2.105 22 R HA -0.140 4.200 4.340 0.001 0.000 0.239 22 R C 1.509 177.264 176.300 -0.908 0.000 1.135 22 R CA 1.565 57.119 56.100 -0.910 0.000 0.967 22 R CB -1.440 27.940 30.300 -1.533 0.000 0.861 22 R HN 0.283 nan 8.270 nan 0.000 0.442 23 W N 0.893 122.125 121.300 -0.112 0.000 3.330 23 W HA 0.273 4.933 4.660 0.000 0.000 0.348 23 W C 0.083 176.567 176.519 -0.058 0.000 1.205 23 W CA -1.057 56.217 57.345 -0.118 0.000 1.841 23 W CB 0.063 29.464 29.460 -0.099 0.000 1.084 23 W HN -0.099 nan 8.180 nan 0.000 0.665 24 K N 2.087 122.559 120.400 0.120 0.000 2.472 24 K HA -0.090 4.230 4.320 0.001 0.000 0.280 24 K C 0.505 177.168 176.600 0.106 0.000 1.028 24 K CA 0.818 57.172 56.287 0.113 0.000 1.045 24 K CB 0.115 32.679 32.500 0.107 0.000 0.902 24 K HN 0.049 nan 8.250 nan 0.000 0.478 25 D N 1.492 121.936 120.400 0.073 0.000 2.870 25 D HA -0.149 4.491 4.640 0.001 0.000 0.228 25 D C -1.076 175.217 176.300 -0.012 0.000 1.147 25 D CA 0.825 54.850 54.000 0.042 0.000 0.757 25 D CB -1.186 39.664 40.800 0.084 0.000 1.091 25 D HN 0.219 nan 8.370 nan 0.000 0.429 26 V N 1.106 121.009 119.914 -0.018 0.000 2.347 26 V HA 0.266 4.386 4.120 0.001 0.000 0.280 26 V C 0.686 176.644 176.094 -0.227 0.000 1.021 26 V CA -0.259 61.988 62.300 -0.088 0.000 0.847 26 V CB 1.997 33.846 31.823 0.043 0.000 0.990 26 V HN 0.000 nan 8.190 nan 0.000 0.444 27 T N 6.561 120.905 114.554 -0.349 0.000 2.817 27 T HA 0.512 4.863 4.350 0.001 0.000 0.293 27 T C -0.032 174.443 174.700 -0.375 0.000 0.964 27 T CA -0.380 61.487 62.100 -0.387 0.000 1.085 27 T CB 0.500 69.032 68.868 -0.559 0.000 0.921 27 T HN 0.540 nan 8.240 nan 0.000 0.502 28 R N 1.597 121.830 120.500 -0.444 0.000 2.451 28 R HA 0.313 4.653 4.340 0.001 0.000 0.307 28 R C 1.103 177.085 176.300 -0.530 0.000 0.965 28 R CA -0.464 55.204 56.100 -0.721 0.000 0.865 28 R CB 1.096 30.670 30.300 -1.210 0.000 1.174 28 R HN 0.769 nan 8.270 nan 0.000 0.455 29 T N -1.184 113.154 114.554 -0.360 0.000 3.148 29 T HA 0.024 4.374 4.350 0.001 0.000 0.253 29 T C 0.500 175.151 174.700 -0.082 0.000 1.134 29 T CA 0.399 62.424 62.100 -0.126 0.000 1.051 29 T CB -0.323 68.564 68.868 0.032 0.000 0.959 29 T HN 0.498 nan 8.240 nan 0.000 0.525 30 Y N 0.956 121.263 120.300 0.012 0.000 2.631 30 Y HA 0.802 5.352 4.550 0.001 0.000 0.328 30 Y C 0.244 176.205 175.900 0.102 0.000 1.118 30 Y CA -1.931 56.193 58.100 0.040 0.000 1.206 30 Y CB 0.719 39.199 38.460 0.032 0.000 1.337 30 Y HN 0.077 nan 8.280 nan 0.000 0.515 31 S N -0.234 115.690 115.700 0.373 0.000 2.722 31 S HA 0.672 5.142 4.470 0.001 0.000 0.292 31 S C 0.928 175.782 174.600 0.424 0.000 1.135 31 S CA -0.393 58.007 58.200 0.334 0.000 1.003 31 S CB 1.367 64.672 63.200 0.175 0.000 1.067 31 S HN 1.162 nan 8.310 nan 0.000 0.546 32 A N 0.520 123.468 122.820 0.212 0.000 1.933 32 A HA -0.061 4.259 4.320 0.001 0.000 0.218 32 A C 2.024 179.582 177.584 -0.043 0.000 1.175 32 A CA 1.907 53.843 52.037 -0.167 0.000 0.628 32 A CB -1.187 17.493 19.000 -0.534 0.000 0.814 32 A HN 0.909 nan 8.150 nan 0.000 0.444 33 E N 0.796 120.997 120.200 0.001 0.000 2.150 33 E HA -0.160 4.190 4.350 0.001 0.000 0.193 33 E C 1.254 177.871 176.600 0.029 0.000 0.985 33 E CA 1.451 57.851 56.400 -0.001 0.000 0.814 33 E CB -0.359 29.343 29.700 0.003 0.000 0.752 33 E HN 0.537 nan 8.360 nan 0.000 0.466 34 D N -0.564 119.885 120.400 0.082 0.000 2.144 34 D HA -0.116 4.525 4.640 0.001 0.000 0.199 34 D C 1.942 178.259 176.300 0.029 0.000 0.984 34 D CA 1.066 55.105 54.000 0.065 0.000 0.834 34 D CB -0.065 40.809 40.800 0.124 0.000 0.955 34 D HN 0.124 nan 8.370 nan 0.000 0.465 35 V N 0.600 120.561 119.914 0.078 0.000 2.307 35 V HA -0.190 3.930 4.120 0.001 0.000 0.245 35 V C 2.678 178.780 176.094 0.014 0.000 1.045 35 V CA 0.970 63.299 62.300 0.049 0.000 1.024 35 V CB -0.423 31.491 31.823 0.153 0.000 0.651 35 V HN 0.047 nan 8.190 nan 0.000 0.449 36 V N 0.466 120.378 119.914 -0.005 0.000 2.332 36 V HA -0.269 3.851 4.120 0.001 0.000 0.248 36 V C 2.704 178.791 176.094 -0.012 0.000 1.055 36 V CA 1.978 64.267 62.300 -0.018 0.000 1.038 36 V CB -1.157 30.643 31.823 -0.038 0.000 0.651 36 V HN 0.568 nan 8.190 nan 0.000 0.450 37 A N -0.565 122.248 122.820 -0.012 0.000 2.076 37 A HA -0.117 4.204 4.320 0.001 0.000 0.220 37 A C 2.038 179.609 177.584 -0.021 0.000 1.160 37 A CA 1.562 53.590 52.037 -0.016 0.000 0.653 37 A CB -0.444 18.547 19.000 -0.016 0.000 0.801 37 A HN 0.565 nan 8.150 nan 0.000 0.455 38 L N -1.333 119.878 121.223 -0.020 0.000 2.607 38 L HA 0.064 4.404 4.340 0.001 0.000 0.228 38 L C 1.859 178.733 176.870 0.007 0.000 1.123 38 L CA 0.147 54.973 54.840 -0.023 0.000 0.890 38 L CB -0.029 42.005 42.059 -0.041 0.000 1.103 38 L HN 0.412 nan 8.230 nan 0.000 0.468 39 Q N 0.168 119.974 119.800 0.010 0.000 2.360 39 Q HA 0.192 4.532 4.340 0.001 0.000 0.202 39 Q C 1.305 177.314 176.000 0.015 0.000 0.915 39 Q CA 0.357 56.173 55.803 0.022 0.000 0.943 39 Q CB 0.576 29.325 28.738 0.019 0.000 1.064 39 Q HN 0.482 nan 8.270 nan 0.000 0.511 40 G N 1.485 110.288 108.800 0.005 0.000 2.575 40 G HA2 -0.376 3.584 3.960 0.001 0.000 0.267 40 G HA3 -0.376 3.584 3.960 0.001 0.000 0.267 40 G C 0.483 175.383 174.900 0.000 0.000 1.264 40 G CA 0.340 45.442 45.100 0.003 0.000 0.935 40 G HN 0.490 nan 8.290 nan 0.000 0.568 41 S N -1.653 114.047 115.700 -0.000 0.000 2.559 41 S HA 0.594 5.065 4.470 0.001 0.000 0.226 41 S C 0.193 174.791 174.600 -0.004 0.000 1.000 41 S CA 0.801 58.999 58.200 -0.003 0.000 0.948 41 S CB 0.656 63.854 63.200 -0.004 0.000 0.870 41 S HN 1.527 nan 8.310 nan 0.000 0.497 42 V N 1.416 121.329 119.914 -0.001 0.000 2.733 42 V HA 0.499 4.620 4.120 0.001 0.000 0.306 42 V C -1.040 175.052 176.094 -0.004 0.000 1.084 42 V CA -0.728 61.569 62.300 -0.005 0.000 0.905 42 V CB 2.083 33.902 31.823 -0.006 0.000 1.010 42 V HN 0.171 nan 8.190 nan 0.000 0.424 43 V N 3.800 123.706 119.914 -0.013 0.000 2.334 43 V HA 0.356 4.476 4.120 0.001 0.000 0.281 43 V C 0.239 176.295 176.094 -0.064 0.000 1.016 43 V CA -0.641 61.649 62.300 -0.017 0.000 0.832 43 V CB 1.460 33.281 31.823 -0.004 0.000 0.999 43 V HN 0.919 nan 8.190 nan 0.000 0.439 44 E N 2.827 122.964 120.200 -0.105 0.000 2.384 44 E HA 0.110 4.460 4.350 0.001 0.000 0.266 44 E C -0.060 176.302 176.600 -0.396 0.000 1.012 44 E CA -0.087 56.181 56.400 -0.219 0.000 0.901 44 E CB 0.953 30.506 29.700 -0.244 0.000 0.967 44 E HN 0.678 nan 8.360 nan 0.000 0.435 45 E N 2.822 122.849 120.200 -0.289 0.000 2.338 45 E HA -0.003 4.347 4.350 0.001 0.000 0.272 45 E C -1.009 175.387 176.600 -0.340 0.000 1.029 45 E CA -0.089 56.173 56.400 -0.229 0.000 0.872 45 E CB 0.498 30.144 29.700 -0.090 0.000 1.015 45 E HN 0.372 nan 8.360 nan 0.000 0.417 46 H N 4.706 123.796 119.070 0.034 0.000 2.539 46 H HA 0.179 4.735 4.556 0.001 0.000 0.247 46 H C 0.321 175.672 175.328 0.038 0.000 1.363 46 H CA -0.225 55.844 56.048 0.034 0.000 1.371 46 H CB 0.654 30.437 29.762 0.035 0.000 1.438 46 H HN 0.555 nan 8.280 nan 0.000 0.523 47 T N 2.143 116.761 114.554 0.107 0.000 2.635 47 T HA -0.135 4.215 4.350 0.001 0.000 0.267 47 T C 2.363 177.116 174.700 0.089 0.000 1.040 47 T CA 0.997 63.146 62.100 0.081 0.000 1.156 47 T CB 0.112 69.013 68.868 0.056 0.000 0.863 47 T HN 0.396 nan 8.240 nan 0.000 0.430 48 L N 0.602 121.879 121.223 0.090 0.000 2.093 48 L HA -0.039 4.301 4.340 0.001 0.000 0.208 48 L C 3.057 179.975 176.870 0.080 0.000 1.085 48 L CA 1.107 55.993 54.840 0.078 0.000 0.755 48 L CB -0.738 41.362 42.059 0.068 0.000 0.904 48 L HN 0.267 nan 8.230 nan 0.000 0.435 49 A N 0.453 123.329 122.820 0.093 0.000 1.930 49 A HA -0.215 4.106 4.320 0.001 0.000 0.217 49 A C 2.437 180.076 177.584 0.091 0.000 1.175 49 A CA 1.599 53.683 52.037 0.077 0.000 0.627 49 A CB -0.468 18.567 19.000 0.059 0.000 0.815 49 A HN 0.393 nan 8.150 nan 0.000 0.443 50 R N -0.463 120.102 120.500 0.108 0.000 2.062 50 R HA -0.088 4.252 4.340 0.001 0.000 0.231 50 R C 2.400 178.750 176.300 0.084 0.000 1.136 50 R CA 1.538 57.698 56.100 0.100 0.000 0.948 50 R CB -0.404 29.956 30.300 0.100 0.000 0.845 50 R HN 0.452 nan 8.270 nan 0.000 0.430 51 R N -0.154 120.393 120.500 0.078 0.000 2.091 51 R HA -0.098 4.243 4.340 0.001 0.000 0.238 51 R C 2.239 178.585 176.300 0.076 0.000 1.136 51 R CA 1.880 58.023 56.100 0.072 0.000 0.959 51 R CB -0.703 29.637 30.300 0.067 0.000 0.856 51 R HN 0.467 nan 8.270 nan 0.000 0.437 52 G N -0.090 108.755 108.800 0.075 0.000 2.421 52 G HA2 -0.293 3.667 3.960 0.001 0.000 0.216 52 G HA3 -0.293 3.667 3.960 0.001 0.000 0.216 52 G C 1.515 176.465 174.900 0.084 0.000 1.171 52 G CA 0.837 45.982 45.100 0.074 0.000 0.775 52 G HN 0.493 nan 8.290 nan 0.000 0.543 53 A N 0.848 123.718 122.820 0.084 0.000 1.902 53 A HA -0.032 4.288 4.320 0.001 0.000 0.217 53 A C 2.187 179.844 177.584 0.121 0.000 1.181 53 A CA 1.963 54.058 52.037 0.095 0.000 0.623 53 A CB -0.406 18.643 19.000 0.082 0.000 0.818 53 A HN 0.477 nan 8.150 nan 0.000 0.443 54 E N -0.425 119.835 120.200 0.101 0.000 2.072 54 E HA -0.114 4.236 4.350 0.001 0.000 0.191 54 E C 2.008 178.702 176.600 0.156 0.000 0.985 54 E CA 1.245 57.715 56.400 0.116 0.000 0.801 54 E CB -0.293 29.454 29.700 0.078 0.000 0.750 54 E HN 0.393 nan 8.360 nan 0.000 0.452 55 V N 1.554 121.539 119.914 0.118 0.000 2.295 55 V HA -0.239 3.881 4.120 0.001 0.000 0.246 55 V C 2.316 178.484 176.094 0.124 0.000 1.049 55 V CA 1.387 63.750 62.300 0.104 0.000 1.024 55 V CB -0.387 31.483 31.823 0.078 0.000 0.648 55 V HN 0.215 nan 8.190 nan 0.000 0.447 56 L N -0.252 121.054 121.223 0.137 0.000 2.012 56 L HA -0.195 4.146 4.340 0.001 0.000 0.210 56 L C 2.189 179.178 176.870 0.198 0.000 1.073 56 L CA 2.166 57.091 54.840 0.141 0.000 0.748 56 L CB -0.889 41.238 42.059 0.114 0.000 0.891 56 L HN 0.539 nan 8.230 nan 0.000 0.431 57 W N 0.522 121.854 121.300 0.053 0.000 2.335 57 W HA -0.227 4.433 4.660 0.000 0.000 0.311 57 W C 2.147 178.784 176.519 0.197 0.000 1.213 57 W CA 1.798 59.203 57.345 0.100 0.000 1.274 57 W CB 0.062 29.538 29.460 0.027 0.000 1.148 57 W HN 0.259 nan 8.180 nan 0.000 0.498 58 E N 0.371 120.686 120.200 0.190 0.000 2.077 58 E HA -0.237 4.114 4.350 0.001 0.000 0.193 58 E C 2.009 178.630 176.600 0.035 0.000 0.989 58 E CA 1.506 57.951 56.400 0.076 0.000 0.800 58 E CB -0.832 28.919 29.700 0.084 0.000 0.746 58 E HN 0.565 nan 8.360 nan 0.000 0.452 59 Q N 0.245 120.070 119.800 0.041 0.000 2.124 59 Q HA -0.071 4.269 4.340 0.001 0.000 0.202 59 Q C 2.399 178.382 176.000 -0.028 0.000 0.977 59 Q CA 0.828 56.639 55.803 0.014 0.000 0.850 59 Q CB -0.163 28.599 28.738 0.039 0.000 0.901 59 Q HN 0.260 nan 8.270 nan 0.000 0.429 60 L N -0.231 120.944 121.223 -0.079 0.000 2.265 60 L HA -0.183 4.157 4.340 0.001 0.000 0.215 60 L C 2.014 178.623 176.870 -0.435 0.000 1.117 60 L CA 0.818 55.524 54.840 -0.222 0.000 0.782 60 L CB -0.326 41.532 42.059 -0.335 0.000 0.914 60 L HN 0.364 nan 8.230 nan 0.000 0.441 61 H N -1.475 117.447 119.070 -0.248 0.000 2.557 61 H HA 0.042 4.598 4.556 0.001 0.000 0.281 61 H C 1.241 176.498 175.328 -0.119 0.000 0.990 61 H CA 0.604 56.519 56.048 -0.221 0.000 1.278 61 H CB 0.514 30.091 29.762 -0.307 0.000 1.451 61 H HN 0.301 nan 8.280 nan 0.000 0.516 62 D N 0.805 121.209 120.400 0.007 0.000 2.213 62 D HA 0.051 4.692 4.640 0.001 0.000 0.205 62 D C 0.967 177.253 176.300 -0.023 0.000 0.961 62 D CA 0.374 54.371 54.000 -0.005 0.000 0.853 62 D CB 0.462 41.258 40.800 -0.005 0.000 0.967 62 D HN 0.174 nan 8.370 nan 0.000 0.496 63 L N 0.789 121.991 121.223 -0.036 0.000 2.399 63 L HA 0.243 4.583 4.340 0.001 0.000 0.265 63 L C 1.751 178.610 176.870 -0.018 0.000 1.089 63 L CA -0.471 54.334 54.840 -0.058 0.000 0.802 63 L CB 1.196 43.197 42.059 -0.097 0.000 1.180 63 L HN -0.178 nan 8.230 nan 0.000 0.454 64 E N 0.786 120.976 120.200 -0.018 0.000 2.118 64 E HA -0.143 4.207 4.350 0.001 0.000 0.195 64 E C -0.798 176.008 176.600 0.344 0.000 0.992 64 E CA 1.505 57.993 56.400 0.148 0.000 0.804 64 E CB 0.287 30.111 29.700 0.208 0.000 0.741 64 E HN 0.557 nan 8.360 nan 0.000 0.458 65 W N -2.777 118.505 121.300 -0.031 0.000 3.173 65 W HA 0.435 5.095 4.660 0.000 0.000 0.313 65 W C -2.199 174.318 176.519 -0.003 0.000 1.228 65 W CA -1.031 56.303 57.345 -0.017 0.000 1.185 65 W CB 0.634 30.081 29.460 -0.022 0.000 1.390 65 W HN -0.397 nan 8.180 nan 0.000 0.568 66 V N 4.254 124.275 119.914 0.178 0.000 2.398 66 V HA 0.456 4.576 4.120 0.001 0.000 0.286 66 V C -0.409 175.721 176.094 0.060 0.000 1.026 66 V CA -0.596 61.752 62.300 0.081 0.000 0.868 66 V CB 0.889 32.886 31.823 0.291 0.000 0.982 66 V HN 0.569 nan 8.190 nan 0.000 0.443 67 N N 3.801 122.467 118.700 -0.056 0.000 2.328 67 N HA 0.908 5.648 4.740 0.001 0.000 0.299 67 N C -0.800 174.682 175.510 -0.048 0.000 1.179 67 N CA -0.622 52.399 53.050 -0.049 0.000 0.793 67 N CB 2.582 41.146 38.487 0.128 0.000 1.366 67 N HN 0.755 nan 8.380 nan 0.000 0.493 68 A N 0.029 122.816 122.820 -0.055 0.000 2.602 68 A HA 0.757 5.077 4.320 0.001 0.000 0.290 68 A C -1.735 175.928 177.584 0.131 0.000 1.114 68 A CA -0.772 51.315 52.037 0.083 0.000 0.683 68 A CB 1.110 20.239 19.000 0.215 0.000 1.281 68 A HN 0.556 nan 8.150 nan 0.000 0.416 69 L N 0.708 122.049 121.223 0.197 0.000 2.408 69 L HA 0.605 4.945 4.340 0.001 0.000 0.268 69 L C 0.782 177.843 176.870 0.317 0.000 0.986 69 L CA -0.995 53.973 54.840 0.212 0.000 0.820 69 L CB 2.145 44.289 42.059 0.143 0.000 1.303 69 L HN 0.994 nan 8.230 nan 0.000 0.411 70 G N 1.765 110.806 108.800 0.402 0.000 2.272 70 G HA2 0.401 4.361 3.960 0.001 0.000 0.247 70 G HA3 0.401 4.361 3.960 0.001 0.000 0.247 70 G C -0.182 174.868 174.900 0.250 0.000 1.272 70 G CA 0.047 45.406 45.100 0.432 0.000 0.921 70 G HN 0.705 nan 8.290 nan 0.000 0.495 71 A N 2.434 125.357 122.820 0.172 0.000 2.331 71 A HA 0.631 4.951 4.320 0.001 0.000 0.320 71 A C 0.648 178.288 177.584 0.094 0.000 1.138 71 A CA -0.733 51.382 52.037 0.130 0.000 0.790 71 A CB 1.239 20.305 19.000 0.110 0.000 1.206 71 A HN 1.395 nan 8.150 nan 0.000 0.470 72 L N 0.866 122.150 121.223 0.102 0.000 2.858 72 L HA 0.431 4.771 4.340 0.001 0.000 0.251 72 L C 0.528 177.432 176.870 0.056 0.000 1.149 72 L CA 0.440 55.327 54.840 0.078 0.000 0.955 72 L CB 0.101 42.229 42.059 0.115 0.000 1.289 72 L HN 0.639 nan 8.230 nan 0.000 0.542 73 T N -4.487 110.104 114.554 0.061 0.000 2.896 73 T HA 0.598 4.949 4.350 0.001 0.000 0.297 73 T C 0.951 175.681 174.700 0.050 0.000 1.108 73 T CA -0.098 62.031 62.100 0.047 0.000 1.004 73 T CB 1.503 70.400 68.868 0.048 0.000 1.159 73 T HN 0.019 nan 8.240 nan 0.000 0.499 74 G N 1.444 110.267 108.800 0.038 0.000 2.421 74 G HA2 -0.189 3.771 3.960 0.001 0.000 0.216 74 G HA3 -0.189 3.771 3.960 0.001 0.000 0.216 74 G C 1.264 176.196 174.900 0.053 0.000 1.171 74 G CA 0.656 45.780 45.100 0.040 0.000 0.775 74 G HN 0.712 nan 8.290 nan 0.000 0.543 75 N N 0.256 118.986 118.700 0.050 0.000 2.149 75 N HA -0.043 4.698 4.740 0.001 0.000 0.188 75 N C 2.242 177.807 175.510 0.092 0.000 1.019 75 N CA 0.874 53.961 53.050 0.062 0.000 0.857 75 N CB -0.320 38.201 38.487 0.057 0.000 0.997 75 N HN 0.301 nan 8.380 nan 0.000 0.426 76 M N 0.001 119.656 119.600 0.092 0.000 2.108 76 M HA -0.121 4.359 4.480 0.001 0.000 0.261 76 M C 2.058 178.430 176.300 0.120 0.000 1.066 76 M CA 1.504 56.869 55.300 0.109 0.000 1.107 76 M CB -0.258 32.406 32.600 0.106 0.000 1.356 76 M HN 0.202 nan 8.290 nan 0.000 0.406 77 A N -0.424 122.463 122.820 0.112 0.000 1.898 77 A HA -0.091 4.229 4.320 0.001 0.000 0.216 77 A C 2.174 179.854 177.584 0.160 0.000 1.181 77 A CA 1.364 53.476 52.037 0.125 0.000 0.620 77 A CB -0.919 18.145 19.000 0.108 0.000 0.819 77 A HN 0.303 nan 8.150 nan 0.000 0.442 78 V N 0.231 120.243 119.914 0.163 0.000 2.287 78 V HA -0.288 3.832 4.120 0.001 0.000 0.248 78 V C 2.733 178.990 176.094 0.271 0.000 1.053 78 V CA 2.150 64.590 62.300 0.234 0.000 1.027 78 V CB -0.719 31.180 31.823 0.127 0.000 0.646 78 V HN 0.557 nan 8.190 nan 0.000 0.447 79 Q N -0.454 119.465 119.800 0.198 0.000 2.167 79 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 79 Q C 2.242 178.341 176.000 0.165 0.000 0.970 79 Q CA 1.454 57.378 55.803 0.202 0.000 0.855 79 Q CB -0.363 28.497 28.738 0.203 0.000 0.911 79 Q HN 0.719 nan 8.270 nan 0.000 0.438 80 Q N -0.249 119.636 119.800 0.143 0.000 2.084 80 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 80 Q C 2.218 178.261 176.000 0.072 0.000 0.978 80 Q CA 1.421 57.288 55.803 0.106 0.000 0.844 80 Q CB 0.047 28.852 28.738 0.111 0.000 0.898 80 Q HN 0.163 nan 8.270 nan 0.000 0.426 81 V N 0.696 120.663 119.914 0.089 0.000 2.379 81 V HA -0.214 3.906 4.120 0.001 0.000 0.245 81 V C 2.231 178.246 176.094 -0.132 0.000 1.044 81 V CA 1.740 64.025 62.300 -0.025 0.000 1.036 81 V CB -0.446 31.389 31.823 0.020 0.000 0.664 81 V HN 0.237 nan 8.190 nan 0.000 0.453 82 R N 1.705 122.220 120.500 0.026 0.000 2.127 82 R HA -0.081 4.260 4.340 0.001 0.000 0.238 82 R C 1.862 178.175 176.300 0.021 0.000 1.134 82 R CA 1.894 58.020 56.100 0.042 0.000 0.975 82 R CB -0.828 29.639 30.300 0.279 0.000 0.865 82 R HN 0.436 nan 8.270 nan 0.000 0.447 83 A N -1.352 121.493 122.820 0.043 0.000 2.208 83 A HA 0.330 4.650 4.320 0.001 0.000 0.209 83 A C 1.483 179.057 177.584 -0.018 0.000 1.161 83 A CA 0.734 52.790 52.037 0.033 0.000 0.782 83 A CB -0.340 18.691 19.000 0.052 0.000 0.816 83 A HN 0.607 nan 8.150 nan 0.000 0.477 84 G N -1.675 107.090 108.800 -0.059 0.000 2.184 84 G HA2 -0.157 3.803 3.960 0.001 0.000 0.206 84 G HA3 -0.157 3.803 3.960 0.001 0.000 0.206 84 G C 0.099 174.951 174.900 -0.081 0.000 0.995 84 G CA -0.004 45.045 45.100 -0.086 0.000 0.651 84 G HN 0.349 nan 8.290 nan 0.000 0.511 85 L N 0.288 121.482 121.223 -0.049 0.000 2.436 85 L HA 0.423 4.763 4.340 0.001 0.000 0.265 85 L C 1.342 178.193 176.870 -0.033 0.000 1.168 85 L CA -0.395 54.426 54.840 -0.032 0.000 0.815 85 L CB 0.667 42.734 42.059 0.014 0.000 1.109 85 L HN -0.112 nan 8.230 nan 0.000 0.462 86 K N 1.238 121.627 120.400 -0.017 0.000 2.358 86 K HA 0.432 4.752 4.320 0.001 0.000 0.200 86 K C -0.238 176.398 176.600 0.061 0.000 1.030 86 K CA 0.101 56.386 56.287 -0.004 0.000 1.097 86 K CB 1.138 33.622 32.500 -0.027 0.000 0.862 86 K HN 0.639 nan 8.250 nan 0.000 0.534 87 A N 0.623 123.509 122.820 0.111 0.000 2.609 87 A HA 0.750 5.070 4.320 0.001 0.000 0.291 87 A C -1.403 176.300 177.584 0.197 0.000 1.096 87 A CA -0.689 51.457 52.037 0.182 0.000 0.684 87 A CB 1.124 20.319 19.000 0.325 0.000 1.282 87 A HN 0.071 nan 8.150 nan 0.000 0.412 88 I N 0.749 121.441 120.570 0.202 0.000 2.509 88 I HA 0.405 4.576 4.170 0.001 0.000 0.293 88 I C -1.141 175.128 176.117 0.253 0.000 1.020 88 I CA -0.549 60.868 61.300 0.196 0.000 1.088 88 I CB 1.959 40.035 38.000 0.126 0.000 1.267 88 I HN 0.687 nan 8.210 nan 0.000 0.430 89 Y N 7.199 127.596 120.300 0.162 0.000 2.341 89 Y HA 0.631 5.181 4.550 0.000 0.000 0.337 89 Y C -1.264 174.703 175.900 0.112 0.000 1.014 89 Y CA -1.138 57.047 58.100 0.141 0.000 1.111 89 Y CB 1.459 40.011 38.460 0.155 0.000 1.194 89 Y HN 0.426 nan 8.280 nan 0.000 0.462 90 L N 6.949 127.703 121.223 -0.782 0.000 2.324 90 L HA 0.450 4.790 4.340 0.001 0.000 0.274 90 L C -0.585 175.843 176.870 -0.736 0.000 1.012 90 L CA -0.328 54.204 54.840 -0.513 0.000 0.859 90 L CB 0.545 42.445 42.059 -0.265 0.000 1.224 90 L HN 0.658 nan 8.230 nan 0.000 0.429 91 S N 2.848 118.288 115.700 -0.432 0.000 2.528 91 S HA 0.439 4.910 4.470 0.001 0.000 0.277 91 S C 1.389 176.043 174.600 0.090 0.000 1.297 91 S CA 0.200 58.386 58.200 -0.025 0.000 1.052 91 S CB 0.977 64.389 63.200 0.353 0.000 0.917 91 S HN 0.912 nan 8.310 nan 0.000 0.492 92 G N 3.777 112.690 108.800 0.189 0.000 2.430 92 G HA2 -0.129 3.831 3.960 0.001 0.000 0.216 92 G HA3 -0.129 3.831 3.960 0.001 0.000 0.216 92 G C 1.037 176.107 174.900 0.284 0.000 1.146 92 G CA 0.156 45.384 45.100 0.213 0.000 0.793 92 G HN 0.879 nan 8.290 nan 0.000 0.537 93 W N 1.292 122.697 121.300 0.175 0.000 2.355 93 W HA -0.119 4.541 4.660 0.001 0.000 0.309 93 W C 2.840 179.389 176.519 0.049 0.000 1.206 93 W CA 1.613 59.036 57.345 0.130 0.000 1.284 93 W CB 0.131 29.666 29.460 0.125 0.000 1.145 93 W HN 0.239 nan 8.180 nan 0.000 0.502 94 Q N -0.457 119.693 119.800 0.584 0.000 2.124 94 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 94 Q C 2.112 178.200 176.000 0.147 0.000 0.977 94 Q CA 1.864 57.928 55.803 0.435 0.000 0.850 94 Q CB -0.659 28.291 28.738 0.352 0.000 0.901 94 Q HN 0.232 nan 8.270 nan 0.000 0.429 95 V N 1.080 121.001 119.914 0.013 0.000 2.343 95 V HA -0.289 3.831 4.120 0.001 0.000 0.247 95 V C 2.301 178.229 176.094 -0.277 0.000 1.051 95 V CA 1.865 64.048 62.300 -0.196 0.000 1.036 95 V CB -0.902 30.695 31.823 -0.376 0.000 0.654 95 V HN 0.407 nan 8.190 nan 0.000 0.451 96 A N 0.245 122.917 122.820 -0.247 0.000 1.908 96 A HA -0.128 4.192 4.320 0.001 0.000 0.218 96 A C 2.335 179.884 177.584 -0.058 0.000 1.181 96 A CA 2.057 54.091 52.037 -0.005 0.000 0.627 96 A CB -1.082 17.996 19.000 0.130 0.000 0.818 96 A HN 0.560 nan 8.150 nan 0.000 0.445 97 G N -2.249 106.439 108.800 -0.188 0.000 2.623 97 G HA2 0.144 4.104 3.960 0.001 0.000 0.214 97 G HA3 0.144 4.104 3.960 0.001 0.000 0.214 97 G C 0.688 175.592 174.900 0.006 0.000 1.138 97 G CA 1.300 46.304 45.100 -0.160 0.000 0.794 97 G HN 0.477 nan 8.290 nan 0.000 0.535 98 D N -1.973 118.444 120.400 0.029 0.000 2.672 98 D HA 0.276 4.916 4.640 0.001 0.000 0.321 98 D C 0.565 176.872 176.300 0.012 0.000 1.496 98 D CA 0.397 54.428 54.000 0.051 0.000 0.901 98 D CB 0.231 41.122 40.800 0.151 0.000 1.441 98 D HN 0.141 nan 8.370 nan 0.000 0.423 99 A N 1.280 124.081 122.820 -0.032 0.000 3.368 99 A HA 0.283 4.603 4.320 0.001 0.000 0.211 99 A C -0.460 177.062 177.584 -0.104 0.000 1.004 99 A CA -0.747 51.260 52.037 -0.051 0.000 1.059 99 A CB -0.298 18.687 19.000 -0.025 0.000 1.298 99 A HN 0.194 nan 8.150 nan 0.000 0.613 100 N N -0.299 118.341 118.700 -0.100 0.000 2.381 100 N HA 0.479 5.219 4.740 0.001 0.000 0.294 100 N C 0.246 175.743 175.510 -0.021 0.000 1.216 100 N CA -0.797 52.194 53.050 -0.097 0.000 0.803 100 N CB 1.317 39.745 38.487 -0.098 0.000 1.372 100 N HN 0.053 nan 8.380 nan 0.000 0.500 101 L N 0.486 121.719 121.223 0.017 0.000 2.551 101 L HA -0.082 4.258 4.340 0.001 0.000 0.228 101 L C 2.276 179.167 176.870 0.035 0.000 1.153 101 L CA 0.638 55.489 54.840 0.018 0.000 0.851 101 L CB -0.385 41.686 42.059 0.020 0.000 0.959 101 L HN 0.693 nan 8.230 nan 0.000 0.451 102 S N -0.890 114.863 115.700 0.088 0.000 2.470 102 S HA 0.067 4.537 4.470 0.001 0.000 0.225 102 S C 1.727 176.275 174.600 -0.088 0.000 1.006 102 S CA 0.581 58.844 58.200 0.104 0.000 0.934 102 S CB 0.279 63.675 63.200 0.326 0.000 0.778 102 S HN 0.499 nan 8.310 nan 0.000 0.517 103 G N 0.678 109.395 108.800 -0.139 0.000 2.176 103 G HA2 -0.202 3.758 3.960 0.001 0.000 0.253 103 G HA3 -0.202 3.758 3.960 0.001 0.000 0.253 103 G C 0.041 174.700 174.900 -0.402 0.000 0.979 103 G CA 0.319 45.265 45.100 -0.258 0.000 0.641 103 G HN 0.648 nan 8.290 nan 0.000 0.530 104 H N 0.337 119.255 119.070 -0.253 0.000 2.508 104 H HA 0.558 5.114 4.556 0.001 0.000 0.344 104 H C -0.024 174.969 175.328 -0.559 0.000 1.192 104 H CA 0.458 56.230 56.048 -0.459 0.000 1.290 104 H CB 1.176 30.493 29.762 -0.741 0.000 1.571 104 H HN 0.093 nan 8.280 nan 0.000 0.555 105 T N 3.005 117.379 114.554 -0.300 0.000 2.743 105 T HA 0.337 4.688 4.350 0.001 0.000 0.293 105 T C -0.676 173.866 174.700 -0.263 0.000 0.945 105 T CA -0.252 61.718 62.100 -0.216 0.000 1.030 105 T CB -0.211 68.615 68.868 -0.069 0.000 0.912 105 T HN 0.250 nan 8.240 nan 0.000 0.483 106 Y N 3.054 123.330 120.300 -0.040 0.000 2.576 106 Y HA 0.525 5.075 4.550 0.000 0.000 0.346 106 Y C -2.116 173.649 175.900 -0.225 0.000 1.018 106 Y CA -2.583 55.473 58.100 -0.073 0.000 1.050 106 Y CB 1.384 39.851 38.460 0.012 0.000 1.280 106 Y HN 0.407 nan 8.280 nan 0.000 0.474 107 P HA 0.100 nan 4.420 nan 0.000 0.282 107 P C -0.794 176.369 177.300 -0.228 0.000 1.287 107 P CA -0.337 62.628 63.100 -0.224 0.000 0.792 107 P CB 1.055 32.703 31.700 -0.088 0.000 1.163 108 D N 0.130 120.363 120.400 -0.278 0.000 2.517 108 D HA 0.076 4.716 4.640 0.001 0.000 0.220 108 D C -0.182 176.084 176.300 -0.057 0.000 1.158 108 D CA 0.354 54.273 54.000 -0.135 0.000 0.992 108 D CB -0.552 40.239 40.800 -0.015 0.000 1.058 108 D HN 0.170 nan 8.370 nan 0.000 0.516 109 Q N 1.294 121.039 119.800 -0.092 0.000 2.147 109 Q HA 0.121 4.461 4.340 0.001 0.000 0.287 109 Q C -0.414 175.470 176.000 -0.193 0.000 0.863 109 Q CA -0.321 55.406 55.803 -0.125 0.000 1.073 109 Q CB 0.495 29.166 28.738 -0.112 0.000 1.298 109 Q HN 0.285 nan 8.270 nan 0.000 0.411 110 S N 0.543 116.090 115.700 -0.256 0.000 3.550 110 S HA -0.195 4.275 4.470 0.001 0.000 0.372 110 S C 0.745 175.200 174.600 -0.242 0.000 0.966 110 S CA 0.485 58.446 58.200 -0.399 0.000 1.229 110 S CB -1.053 61.806 63.200 -0.569 0.000 0.917 110 S HN 0.547 nan 8.310 nan 0.000 0.496 111 L N -0.688 120.346 121.223 -0.314 0.000 2.354 111 L HA 0.167 4.508 4.340 0.001 0.000 0.212 111 L C 1.200 177.851 176.870 -0.365 0.000 1.091 111 L CA 0.325 54.901 54.840 -0.440 0.000 0.828 111 L CB -0.031 41.524 42.059 -0.840 0.000 0.973 111 L HN 0.707 nan 8.230 nan 0.000 0.461 112 Y N -0.819 119.468 120.300 -0.021 0.000 2.299 112 Y HA 0.474 5.025 4.550 0.000 0.000 0.335 112 Y C -2.365 173.526 175.900 -0.015 0.000 1.287 112 Y CA -3.882 54.290 58.100 0.121 0.000 1.424 112 Y CB -1.397 37.198 38.460 0.225 0.000 1.326 112 Y HN -0.197 nan 8.280 nan 0.000 0.567 113 P HA 0.084 nan 4.420 nan 0.000 0.267 113 P C 0.084 177.227 177.300 -0.262 0.000 1.205 113 P CA 0.655 63.724 63.100 -0.051 0.000 0.765 113 P CB 1.065 32.785 31.700 0.035 0.000 0.828 114 A N 4.085 126.538 122.820 -0.611 0.000 2.076 114 A HA -0.203 4.118 4.320 0.001 0.000 0.220 114 A C 1.491 178.847 177.584 -0.380 0.000 1.160 114 A CA 1.654 53.096 52.037 -0.991 0.000 0.653 114 A CB -0.965 17.606 19.000 -0.715 0.000 0.801 114 A HN 0.684 nan 8.150 nan 0.000 0.455 115 N N -0.580 118.017 118.700 -0.171 0.000 2.322 115 N HA 0.055 4.795 4.740 0.001 0.000 0.194 115 N C 0.959 176.454 175.510 -0.024 0.000 1.126 115 N CA 0.876 53.888 53.050 -0.064 0.000 0.845 115 N CB -0.450 38.014 38.487 -0.037 0.000 0.976 115 N HN 0.221 nan 8.380 nan 0.000 0.475 116 S N 0.377 116.081 115.700 0.005 0.000 2.356 116 S HA -0.055 4.415 4.470 0.001 0.000 0.223 116 S C 1.960 176.537 174.600 -0.039 0.000 1.032 116 S CA 0.980 59.176 58.200 -0.007 0.000 1.005 116 S CB -0.257 62.928 63.200 -0.025 0.000 0.867 116 S HN 0.190 nan 8.310 nan 0.000 0.449 117 V N 2.778 122.697 119.914 0.008 0.000 2.295 117 V HA -0.103 4.018 4.120 0.001 0.000 0.246 117 V C -0.750 175.328 176.094 -0.027 0.000 1.049 117 V CA 1.744 64.030 62.300 -0.023 0.000 1.024 117 V CB -1.679 30.154 31.823 0.017 0.000 0.648 117 V HN 0.319 nan 8.190 nan 0.000 0.447 118 P HA -0.175 nan 4.420 nan 0.000 0.216 118 P C 1.832 179.123 177.300 -0.015 0.000 1.153 118 P CA 1.268 64.361 63.100 -0.012 0.000 0.858 118 P CB -0.074 31.624 31.700 -0.003 0.000 0.789 119 Q N -0.734 119.057 119.800 -0.016 0.000 2.124 119 Q HA -0.088 4.252 4.340 0.001 0.000 0.202 119 Q C 2.100 178.090 176.000 -0.018 0.000 0.977 119 Q CA 1.226 57.020 55.803 -0.014 0.000 0.850 119 Q CB -1.038 27.690 28.738 -0.016 0.000 0.901 119 Q HN 0.191 nan 8.270 nan 0.000 0.429 120 V N -0.004 119.892 119.914 -0.030 0.000 2.548 120 V HA -0.146 3.974 4.120 0.001 0.000 0.249 120 V C 2.419 178.501 176.094 -0.020 0.000 1.055 120 V CA 0.844 63.127 62.300 -0.028 0.000 1.065 120 V CB -0.392 31.404 31.823 -0.046 0.000 0.681 120 V HN 0.066 nan 8.190 nan 0.000 0.462 121 V N 0.376 120.275 119.914 -0.026 0.000 2.295 121 V HA -0.268 3.852 4.120 0.001 0.000 0.246 121 V C 2.657 178.750 176.094 -0.001 0.000 1.049 121 V CA 2.371 64.659 62.300 -0.018 0.000 1.024 121 V CB -0.730 31.078 31.823 -0.024 0.000 0.648 121 V HN 0.488 nan 8.190 nan 0.000 0.447 122 R N 0.734 121.234 120.500 -0.000 0.000 2.081 122 R HA -0.186 4.154 4.340 0.001 0.000 0.235 122 R C 2.288 178.595 176.300 0.012 0.000 1.131 122 R CA 1.914 58.020 56.100 0.010 0.000 0.960 122 R CB -0.626 29.680 30.300 0.010 0.000 0.856 122 R HN 0.429 nan 8.270 nan 0.000 0.436 123 R N 0.537 121.041 120.500 0.007 0.000 2.073 123 R HA 0.010 4.350 4.340 0.001 0.000 0.234 123 R C 2.109 178.418 176.300 0.015 0.000 1.134 123 R CA 2.021 58.126 56.100 0.009 0.000 0.952 123 R CB -0.801 29.501 30.300 0.004 0.000 0.850 123 R HN 0.417 nan 8.270 nan 0.000 0.433 124 I N 0.817 121.398 120.570 0.018 0.000 2.226 124 I HA -0.285 3.885 4.170 0.001 0.000 0.245 124 I C 1.749 177.889 176.117 0.037 0.000 1.100 124 I CA 1.302 62.621 61.300 0.032 0.000 1.374 124 I CB -0.436 37.584 38.000 0.033 0.000 1.057 124 I HN 0.270 nan 8.210 nan 0.000 0.413 125 N N 1.032 119.752 118.700 0.032 0.000 2.120 125 N HA -0.159 4.581 4.740 0.001 0.000 0.188 125 N C 1.573 177.097 175.510 0.023 0.000 1.024 125 N CA 1.225 54.297 53.050 0.036 0.000 0.852 125 N CB -0.515 37.993 38.487 0.035 0.000 1.003 125 N HN 0.342 nan 8.380 nan 0.000 0.424 126 N N 1.166 119.875 118.700 0.015 0.000 2.120 126 N HA -0.088 4.652 4.740 0.001 0.000 0.188 126 N C 1.633 177.133 175.510 -0.016 0.000 1.024 126 N CA 1.184 54.236 53.050 0.003 0.000 0.852 126 N CB -0.440 38.053 38.487 0.010 0.000 1.003 126 N HN 0.238 nan 8.380 nan 0.000 0.424 127 A N 1.093 123.910 122.820 -0.005 0.000 1.898 127 A HA -0.017 4.303 4.320 0.001 0.000 0.216 127 A C 2.384 179.942 177.584 -0.043 0.000 1.181 127 A CA 0.842 52.868 52.037 -0.019 0.000 0.620 127 A CB -0.688 18.317 19.000 0.009 0.000 0.819 127 A HN 0.205 nan 8.150 nan 0.000 0.442 128 L N -0.868 120.361 121.223 0.010 0.000 2.093 128 L HA -0.236 4.104 4.340 0.001 0.000 0.208 128 L C 2.859 179.706 176.870 -0.038 0.000 1.085 128 L CA 1.425 56.297 54.840 0.053 0.000 0.755 128 L CB -0.580 41.562 42.059 0.140 0.000 0.904 128 L HN 0.486 nan 8.230 nan 0.000 0.435 129 Q N -0.490 119.282 119.800 -0.046 0.000 2.124 129 Q HA -0.239 4.101 4.340 0.001 0.000 0.202 129 Q C 2.282 178.150 176.000 -0.221 0.000 0.977 129 Q CA 1.304 57.051 55.803 -0.094 0.000 0.850 129 Q CB -0.092 28.610 28.738 -0.061 0.000 0.901 129 Q HN 0.234 nan 8.270 nan 0.000 0.429 130 R N 0.847 121.211 120.500 -0.227 0.000 2.092 130 R HA -0.072 4.269 4.340 0.001 0.000 0.231 130 R C 1.974 178.017 176.300 -0.428 0.000 1.119 130 R CA 1.474 57.380 56.100 -0.324 0.000 0.970 130 R CB -0.594 29.589 30.300 -0.196 0.000 0.864 130 R HN 0.245 nan 8.270 nan 0.000 0.440 131 A N 0.254 122.780 122.820 -0.491 0.000 1.902 131 A HA -0.213 4.108 4.320 0.001 0.000 0.217 131 A C 1.951 178.862 177.584 -1.120 0.000 1.181 131 A CA 1.998 53.502 52.037 -0.888 0.000 0.623 131 A CB -0.910 17.336 19.000 -1.257 0.000 0.818 131 A HN 0.536 nan 8.150 nan 0.000 0.443 132 D N -0.839 119.048 120.400 -0.854 0.000 2.097 132 D HA -0.196 4.444 4.640 0.001 0.000 0.195 132 D C 2.108 178.215 176.300 -0.323 0.000 0.989 132 D CA 1.834 55.539 54.000 -0.492 0.000 0.827 132 D CB -0.197 40.539 40.800 -0.107 0.000 0.966 132 D HN 0.589 nan 8.370 nan 0.000 0.456 133 Q N -0.352 119.224 119.800 -0.373 0.000 2.096 133 Q HA -0.113 4.227 4.340 0.001 0.000 0.204 133 Q C 2.467 178.307 176.000 -0.266 0.000 0.982 133 Q CA 1.337 56.907 55.803 -0.389 0.000 0.850 133 Q CB -0.102 28.090 28.738 -0.910 0.000 0.901 133 Q HN 0.446 nan 8.270 nan 0.000 0.422 134 I N 0.447 120.825 120.570 -0.320 0.000 2.226 134 I HA -0.283 3.888 4.170 0.001 0.000 0.245 134 I C 2.399 178.450 176.117 -0.110 0.000 1.100 134 I CA 0.943 62.143 61.300 -0.167 0.000 1.374 134 I CB -0.429 37.447 38.000 -0.206 0.000 1.057 134 I HN 0.184 nan 8.210 nan 0.000 0.413 135 A N 0.671 123.389 122.820 -0.170 0.000 1.908 135 A HA -0.278 4.043 4.320 0.001 0.000 0.218 135 A C 2.408 180.008 177.584 0.027 0.000 1.181 135 A CA 2.006 54.029 52.037 -0.023 0.000 0.627 135 A CB -0.561 18.489 19.000 0.084 0.000 0.818 135 A HN 0.362 nan 8.150 nan 0.000 0.445 136 K N 0.142 120.545 120.400 0.005 0.000 2.057 136 K HA -0.115 4.205 4.320 0.001 0.000 0.207 136 K C 1.873 178.494 176.600 0.035 0.000 1.049 136 K CA 1.717 58.023 56.287 0.033 0.000 0.931 136 K CB -0.385 32.131 32.500 0.026 0.000 0.714 136 K HN 0.691 nan 8.250 nan 0.000 0.440 137 I N -1.887 118.706 120.570 0.039 0.000 2.928 137 I HA -0.028 4.142 4.170 0.001 0.000 0.266 137 I C 0.996 177.130 176.117 0.028 0.000 1.234 137 I CA 0.952 62.276 61.300 0.041 0.000 1.483 137 I CB 0.032 38.071 38.000 0.064 0.000 1.097 137 I HN 0.010 nan 8.210 nan 0.000 0.455 138 E N 1.727 121.943 120.200 0.027 0.000 2.472 138 E HA 0.136 4.486 4.350 0.001 0.000 0.196 138 E C 1.577 178.197 176.600 0.033 0.000 1.033 138 E CA 0.685 57.100 56.400 0.026 0.000 0.886 138 E CB 0.489 30.203 29.700 0.023 0.000 0.944 138 E HN 0.691 nan 8.360 nan 0.000 0.492 139 G N 3.050 111.873 108.800 0.039 0.000 2.160 139 G HA2 -0.265 3.695 3.960 0.001 0.000 0.251 139 G HA3 -0.265 3.695 3.960 0.001 0.000 0.251 139 G C -0.103 174.831 174.900 0.056 0.000 1.008 139 G CA 0.543 45.669 45.100 0.043 0.000 0.724 139 G HN 0.273 nan 8.290 nan 0.000 0.514 140 D N 0.727 121.172 120.400 0.076 0.000 2.325 140 D HA 0.479 5.119 4.640 0.001 0.000 0.251 140 D C 1.522 177.900 176.300 0.130 0.000 1.196 140 D CA 0.515 54.577 54.000 0.104 0.000 0.866 140 D CB 0.581 41.462 40.800 0.134 0.000 1.101 140 D HN 0.315 nan 8.370 nan 0.000 0.476 141 T N -0.403 114.206 114.554 0.092 0.000 3.182 141 T HA 0.067 4.418 4.350 0.001 0.000 0.277 141 T C 1.503 176.227 174.700 0.042 0.000 1.013 141 T CA 0.177 62.322 62.100 0.076 0.000 0.900 141 T CB -0.270 68.626 68.868 0.047 0.000 1.098 141 T HN 0.215 nan 8.240 nan 0.000 0.543 142 S N 0.878 116.609 115.700 0.053 0.000 2.399 142 S HA 0.045 4.516 4.470 0.001 0.000 0.231 142 S C 0.730 175.284 174.600 -0.076 0.000 1.022 142 S CA 0.104 58.307 58.200 0.006 0.000 0.983 142 S CB -0.534 62.686 63.200 0.034 0.000 0.803 142 S HN 0.393 nan 8.310 nan 0.000 0.480 143 V N 2.421 122.252 119.914 -0.138 0.000 2.370 143 V HA 0.312 4.433 4.120 0.001 0.000 0.283 143 V C 1.190 177.100 176.094 -0.307 0.000 1.023 143 V CA -0.583 61.470 62.300 -0.411 0.000 0.857 143 V CB 1.568 32.707 31.823 -1.140 0.000 0.985 143 V HN 0.370 nan 8.190 nan 0.000 0.443 144 E N 4.180 124.240 120.200 -0.235 0.000 2.158 144 E HA -0.045 4.305 4.350 0.001 0.000 0.191 144 E C 0.643 177.173 176.600 -0.117 0.000 0.982 144 E CA 0.546 56.870 56.400 -0.128 0.000 0.823 144 E CB 0.313 29.958 29.700 -0.090 0.000 0.766 144 E HN 0.750 nan 8.360 nan 0.000 0.468 145 N N -0.862 117.721 118.700 -0.195 0.000 2.577 145 N HA 0.042 4.783 4.740 0.001 0.000 0.275 145 N C -0.321 175.110 175.510 -0.131 0.000 1.091 145 N CA -0.349 52.645 53.050 -0.093 0.000 0.843 145 N CB 0.339 38.800 38.487 -0.043 0.000 1.295 145 N HN 0.012 nan 8.380 nan 0.000 0.530 146 W N 2.437 123.743 121.300 0.010 0.000 2.436 146 W HA 0.127 4.787 4.660 0.000 0.000 0.284 146 W C 0.982 177.510 176.519 0.014 0.000 1.225 146 W CA 0.169 57.519 57.345 0.008 0.000 1.271 146 W CB 0.331 29.788 29.460 -0.004 0.000 1.114 146 W HN 0.411 nan 8.180 nan 0.000 0.559 147 L N 1.762 123.114 121.223 0.215 0.000 2.437 147 L HA 0.279 4.619 4.340 0.001 0.000 0.243 147 L C 0.798 177.727 176.870 0.099 0.000 1.346 147 L CA -0.885 54.042 54.840 0.144 0.000 1.233 147 L CB -1.143 40.984 42.059 0.114 0.000 1.436 147 L HN -0.171 nan 8.230 nan 0.000 0.416 148 A N 3.436 126.314 122.820 0.097 0.000 2.462 148 A HA 0.395 4.716 4.320 0.001 0.000 0.243 148 A C -2.046 175.587 177.584 0.083 0.000 1.076 148 A CA -0.984 51.097 52.037 0.074 0.000 0.773 148 A CB -0.287 18.756 19.000 0.071 0.000 1.010 148 A HN 0.264 nan 8.150 nan 0.000 0.493 149 P HA 0.226 nan 4.420 nan 0.000 0.268 149 P C -0.798 176.545 177.300 0.071 0.000 1.205 149 P CA 0.359 63.502 63.100 0.072 0.000 0.771 149 P CB 0.534 32.277 31.700 0.072 0.000 0.858 150 I N 2.380 122.977 120.570 0.045 0.000 2.354 150 I HA 0.246 4.416 4.170 0.001 0.000 0.292 150 I C 0.072 176.178 176.117 -0.018 0.000 0.989 150 I CA -0.987 60.329 61.300 0.028 0.000 1.188 150 I CB 1.834 39.840 38.000 0.011 0.000 1.342 150 I HN 0.001 nan 8.210 nan 0.000 0.457 151 V N 6.061 125.958 119.914 -0.028 0.000 2.370 151 V HA 0.682 4.802 4.120 0.001 0.000 0.283 151 V C 0.248 176.258 176.094 -0.139 0.000 1.023 151 V CA -0.378 61.862 62.300 -0.100 0.000 0.857 151 V CB 1.335 33.005 31.823 -0.256 0.000 0.985 151 V HN 0.840 nan 8.190 nan 0.000 0.443 152 A N 3.361 126.071 122.820 -0.183 0.000 2.356 152 A HA 0.673 4.993 4.320 0.001 0.000 0.323 152 A C -0.558 176.730 177.584 -0.492 0.000 1.119 152 A CA -0.606 51.246 52.037 -0.308 0.000 0.790 152 A CB 1.233 20.104 19.000 -0.215 0.000 1.273 152 A HN 0.709 nan 8.150 nan 0.000 0.452 153 D N 1.510 121.560 120.400 -0.583 0.000 2.336 153 D HA 0.357 4.997 4.640 0.001 0.000 0.249 153 D C 1.050 176.980 176.300 -0.618 0.000 1.213 153 D CA 0.645 54.125 54.000 -0.866 0.000 0.870 153 D CB 1.111 41.763 40.800 -0.247 0.000 1.076 153 D HN 0.529 nan 8.370 nan 0.000 0.483 154 G N 3.482 111.725 108.800 -0.927 0.000 3.189 154 G HA2 0.012 3.973 3.960 0.001 0.000 0.225 154 G HA3 0.012 3.973 3.960 0.001 0.000 0.225 154 G C 0.681 175.287 174.900 -0.489 0.000 1.159 154 G CA -0.132 44.408 45.100 -0.933 0.000 0.763 154 G HN 0.563 nan 8.290 nan 0.000 0.549 155 E N -0.359 119.661 120.200 -0.301 0.000 3.333 155 E HA -0.328 4.022 4.350 0.001 0.000 0.342 155 E C 1.230 177.758 176.600 -0.120 0.000 1.501 155 E CA 1.394 57.671 56.400 -0.205 0.000 1.770 155 E CB -1.585 27.823 29.700 -0.486 0.000 1.817 155 E HN 0.590 nan 8.360 nan 0.000 0.485 156 A N 0.757 123.484 122.820 -0.155 0.000 2.630 156 A HA 0.526 4.846 4.320 0.001 0.000 0.290 156 A C 1.228 178.886 177.584 0.123 0.000 1.267 156 A CA 1.392 53.455 52.037 0.044 0.000 0.950 156 A CB 0.076 19.056 19.000 -0.034 0.000 1.144 156 A HN 1.316 nan 8.150 nan 0.000 0.527 157 G N -1.319 107.582 108.800 0.169 0.000 2.184 157 G HA2 -0.276 3.684 3.960 0.001 0.000 0.264 157 G HA3 -0.276 3.684 3.960 0.001 0.000 0.264 157 G C 0.406 175.495 174.900 0.315 0.000 0.975 157 G CA -0.005 45.328 45.100 0.388 0.000 0.642 157 G HN 1.091 nan 8.290 nan 0.000 0.536 158 F N -1.484 118.501 119.950 0.059 0.000 3.071 158 F HA 0.054 4.581 4.527 0.000 0.000 0.295 158 F C 1.645 177.454 175.800 0.015 0.000 0.919 158 F CA 2.103 60.101 58.000 -0.003 0.000 1.050 158 F CB -1.356 37.630 39.000 -0.024 0.000 1.040 158 F HN 1.774 nan 8.300 nan 0.000 0.692 159 G N -1.174 107.688 108.800 0.104 0.000 2.217 159 G HA2 0.451 4.411 3.960 0.001 0.000 0.126 159 G HA3 0.451 4.411 3.960 0.001 0.000 0.126 159 G C 0.246 175.185 174.900 0.065 0.000 1.293 159 G CA -0.111 45.039 45.100 0.083 0.000 1.219 159 G HN 0.885 nan 8.290 nan 0.000 0.477 160 G N -0.935 107.901 108.800 0.059 0.000 2.641 160 G HA2 0.672 4.632 3.960 0.001 0.000 0.239 160 G HA3 0.672 4.632 3.960 0.001 0.000 0.239 160 G C 1.471 176.392 174.900 0.034 0.000 1.402 160 G CA 1.187 46.309 45.100 0.038 0.000 1.046 160 G HN 1.750 nan 8.290 nan 0.000 0.565 161 A N -1.061 121.763 122.820 0.006 0.000 1.972 161 A HA 0.048 4.369 4.320 0.001 0.000 0.219 161 A C 2.345 179.942 177.584 0.021 0.000 1.169 161 A CA 1.186 53.216 52.037 -0.013 0.000 0.635 161 A CB -0.459 18.517 19.000 -0.040 0.000 0.810 161 A HN 0.417 nan 8.150 nan 0.000 0.446 162 L N -0.448 120.789 121.223 0.023 0.000 2.156 162 L HA -0.118 4.222 4.340 0.001 0.000 0.208 162 L C 2.169 179.104 176.870 0.109 0.000 1.095 162 L CA 0.799 55.664 54.840 0.042 0.000 0.770 162 L CB -0.621 41.433 42.059 -0.008 0.000 0.914 162 L HN 0.410 nan 8.230 nan 0.000 0.439 163 N N 0.375 119.137 118.700 0.103 0.000 2.142 163 N HA -0.134 4.607 4.740 0.001 0.000 0.186 163 N C 1.971 177.595 175.510 0.190 0.000 1.023 163 N CA 1.792 54.931 53.050 0.148 0.000 0.852 163 N CB -0.164 38.421 38.487 0.164 0.000 0.998 163 N HN 0.337 nan 8.380 nan 0.000 0.424 164 V N -0.509 119.493 119.914 0.145 0.000 2.407 164 V HA -0.224 3.896 4.120 0.001 0.000 0.248 164 V C 2.176 178.264 176.094 -0.009 0.000 1.055 164 V CA 1.298 63.654 62.300 0.093 0.000 1.049 164 V CB -1.306 30.425 31.823 -0.153 0.000 0.662 164 V HN 0.149 nan 8.190 nan 0.000 0.455 165 Y N 1.863 122.108 120.300 -0.091 0.000 2.128 165 Y HA -0.159 4.391 4.550 0.000 0.000 0.284 165 Y C 2.689 178.578 175.900 -0.019 0.000 1.154 165 Y CA 2.450 60.492 58.100 -0.097 0.000 1.149 165 Y CB -0.197 38.209 38.460 -0.090 0.000 0.976 165 Y HN 0.239 nan 8.280 nan 0.000 0.505 166 E N -0.046 120.287 120.200 0.221 0.000 2.106 166 E HA -0.174 4.176 4.350 0.001 0.000 0.192 166 E C 2.171 178.824 176.600 0.088 0.000 0.984 166 E CA 1.086 57.581 56.400 0.157 0.000 0.806 166 E CB -0.602 29.194 29.700 0.161 0.000 0.750 166 E HN 0.489 nan 8.360 nan 0.000 0.458 167 L N 1.279 122.597 121.223 0.158 0.000 2.056 167 L HA -0.180 4.161 4.340 0.001 0.000 0.207 167 L C 2.436 179.432 176.870 0.211 0.000 1.078 167 L CA 1.858 56.828 54.840 0.218 0.000 0.749 167 L CB -0.685 41.615 42.059 0.402 0.000 0.901 167 L HN -0.008 nan 8.230 nan 0.000 0.433 168 Q N 0.184 120.113 119.800 0.215 0.000 2.084 168 Q HA -0.275 4.066 4.340 0.001 0.000 0.202 168 Q C 2.354 178.320 176.000 -0.056 0.000 0.978 168 Q CA 2.366 58.253 55.803 0.139 0.000 0.844 168 Q CB -0.333 28.347 28.738 -0.097 0.000 0.898 168 Q HN 0.569 nan 8.270 nan 0.000 0.426 169 K N -0.800 119.488 120.400 -0.186 0.000 2.063 169 K HA -0.143 4.177 4.320 0.001 0.000 0.208 169 K C 1.874 178.407 176.600 -0.112 0.000 1.048 169 K CA 1.377 57.546 56.287 -0.196 0.000 0.928 169 K CB -0.366 32.018 32.500 -0.194 0.000 0.713 169 K HN 0.274 nan 8.250 nan 0.000 0.442 170 A N 1.147 123.943 122.820 -0.041 0.000 1.930 170 A HA -0.068 4.252 4.320 0.001 0.000 0.217 170 A C 2.099 179.663 177.584 -0.033 0.000 1.175 170 A CA 1.113 53.135 52.037 -0.024 0.000 0.627 170 A CB -0.523 18.482 19.000 0.009 0.000 0.815 170 A HN 0.317 nan 8.150 nan 0.000 0.443 171 L N -0.594 120.623 121.223 -0.010 0.000 2.017 171 L HA -0.196 4.144 4.340 0.001 0.000 0.208 171 L C 2.486 179.326 176.870 -0.051 0.000 1.073 171 L CA 1.395 56.228 54.840 -0.012 0.000 0.745 171 L CB -0.552 41.525 42.059 0.029 0.000 0.894 171 L HN 0.366 nan 8.230 nan 0.000 0.432 172 I N -0.143 120.368 120.570 -0.098 0.000 2.226 172 I HA -0.280 3.890 4.170 0.001 0.000 0.245 172 I C 2.815 178.751 176.117 -0.301 0.000 1.100 172 I CA 1.129 62.318 61.300 -0.184 0.000 1.374 172 I CB -0.452 37.401 38.000 -0.244 0.000 1.057 172 I HN 0.205 nan 8.210 nan 0.000 0.413 173 A N 0.719 123.342 122.820 -0.329 0.000 1.940 173 A HA -0.195 4.125 4.320 0.001 0.000 0.219 173 A C 2.424 179.987 177.584 -0.035 0.000 1.176 173 A CA 1.959 53.866 52.037 -0.218 0.000 0.631 173 A CB -0.751 18.209 19.000 -0.067 0.000 0.814 173 A HN 0.456 nan 8.150 nan 0.000 0.446 174 A N -2.096 120.703 122.820 -0.036 0.000 2.167 174 A HA 0.395 4.715 4.320 0.001 0.000 0.214 174 A C 1.720 179.309 177.584 0.009 0.000 1.151 174 A CA 1.337 53.373 52.037 -0.002 0.000 0.735 174 A CB -0.752 18.243 19.000 -0.008 0.000 0.802 174 A HN 1.961 nan 8.150 nan 0.000 0.467 175 G N -1.547 107.252 108.800 -0.000 0.000 2.145 175 G HA2 -0.096 3.865 3.960 0.001 0.000 0.176 175 G HA3 -0.096 3.865 3.960 0.001 0.000 0.176 175 G C 0.154 175.065 174.900 0.019 0.000 1.013 175 G CA 0.026 45.141 45.100 0.024 0.000 0.689 175 G HN 0.876 nan 8.290 nan 0.000 0.506 176 V N 0.264 120.179 119.914 0.001 0.000 2.924 176 V HA 0.568 4.688 4.120 0.001 0.000 0.305 176 V C 1.544 177.652 176.094 0.023 0.000 1.073 176 V CA 1.287 63.589 62.300 0.004 0.000 1.098 176 V CB 1.489 33.307 31.823 -0.008 0.000 1.000 176 V HN 1.137 nan 8.190 nan 0.000 0.484 177 A N 3.825 126.659 122.820 0.023 0.000 2.035 177 A HA 0.656 4.976 4.320 0.001 0.000 0.208 177 A C 0.849 178.458 177.584 0.041 0.000 1.206 177 A CA 0.798 52.859 52.037 0.040 0.000 0.773 177 A CB -0.001 19.022 19.000 0.040 0.000 0.878 177 A HN 1.263 nan 8.150 nan 0.000 0.469 178 G N -1.068 107.739 108.800 0.013 0.000 2.677 178 G HA2 0.527 4.487 3.960 0.001 0.000 0.291 178 G HA3 0.527 4.487 3.960 0.001 0.000 0.291 178 G C -0.974 173.939 174.900 0.022 0.000 1.435 178 G CA 0.293 45.411 45.100 0.031 0.000 0.826 178 G HN 0.920 nan 8.290 nan 0.000 0.491 179 S N -0.852 114.911 115.700 0.106 0.000 2.541 179 S HA 0.747 5.218 4.470 0.001 0.000 0.271 179 S C -0.951 173.668 174.600 0.032 0.000 1.133 179 S CA -0.944 57.255 58.200 -0.003 0.000 0.876 179 S CB 1.642 64.895 63.200 0.088 0.000 1.105 179 S HN 1.418 nan 8.310 nan 0.000 0.470 180 H N -1.075 117.819 119.070 -0.294 0.000 2.529 180 H HA 0.836 5.392 4.556 0.000 0.000 0.348 180 H C -1.920 173.043 175.328 -0.609 0.000 1.152 180 H CA -0.993 54.976 56.048 -0.132 0.000 1.202 180 H CB 0.820 30.728 29.762 0.244 0.000 1.562 180 H HN 0.710 nan 8.280 nan 0.000 0.515 181 W N 1.631 123.155 121.300 0.372 0.000 2.957 181 W HA 0.351 5.011 4.660 0.000 0.000 0.336 181 W C -0.785 175.916 176.519 0.304 0.000 1.087 181 W CA -0.799 56.706 57.345 0.265 0.000 1.235 181 W CB 1.773 31.319 29.460 0.143 0.000 1.399 181 W HN 0.875 nan 8.180 nan 0.000 0.480 182 E N 0.551 120.931 120.200 0.301 0.000 2.263 182 E HA 0.375 4.726 4.350 0.001 0.000 0.264 182 E C -0.346 176.059 176.600 -0.325 0.000 0.923 182 E CA -0.776 55.582 56.400 -0.071 0.000 0.802 182 E CB 1.927 31.546 29.700 -0.135 0.000 1.228 182 E HN 0.397 nan 8.360 nan 0.000 0.417 183 D N 0.967 120.989 120.400 -0.631 0.000 2.706 183 D HA 0.020 4.660 4.640 0.001 0.000 0.236 183 D C -0.110 176.060 176.300 -0.218 0.000 1.231 183 D CA -0.225 53.459 54.000 -0.526 0.000 0.828 183 D CB -0.132 40.356 40.800 -0.520 0.000 1.015 183 D HN 0.518 nan 8.370 nan 0.000 0.484 184 Q N -0.925 118.770 119.800 -0.175 0.000 2.445 184 Q HA 0.531 4.871 4.340 0.001 0.000 0.281 184 Q C -1.212 174.710 176.000 -0.129 0.000 1.101 184 Q CA -1.383 54.330 55.803 -0.150 0.000 0.833 184 Q CB 1.706 30.348 28.738 -0.161 0.000 1.416 184 Q HN 0.082 nan 8.270 nan 0.000 0.451 185 L N 1.834 122.967 121.223 -0.149 0.000 2.426 185 L HA 0.537 4.877 4.340 0.001 0.000 0.255 185 L C 0.472 177.251 176.870 -0.152 0.000 1.080 185 L CA 0.032 54.791 54.840 -0.136 0.000 0.960 185 L CB 0.413 42.390 42.059 -0.136 0.000 1.326 185 L HN 0.929 nan 8.230 nan 0.000 0.441 186 A N 1.840 124.572 122.820 -0.147 0.000 1.948 186 A HA -0.205 4.115 4.320 0.001 0.000 0.220 186 A C 2.114 179.628 177.584 -0.117 0.000 1.177 186 A CA 1.966 53.921 52.037 -0.136 0.000 0.636 186 A CB -0.651 18.259 19.000 -0.149 0.000 0.815 186 A HN 0.864 nan 8.150 nan 0.000 0.449 187 S N -0.900 114.734 115.700 -0.110 0.000 2.537 187 S HA -0.047 4.423 4.470 0.001 0.000 0.240 187 S C 0.869 175.445 174.600 -0.040 0.000 0.981 187 S CA 1.196 59.350 58.200 -0.076 0.000 0.948 187 S CB -0.048 63.116 63.200 -0.060 0.000 0.759 187 S HN 0.535 nan 8.310 nan 0.000 0.531 188 E N 0.740 120.903 120.200 -0.060 0.000 2.603 188 E HA 0.230 4.581 4.350 0.001 0.000 0.211 188 E C -0.180 176.375 176.600 -0.074 0.000 0.995 188 E CA -0.152 56.237 56.400 -0.019 0.000 0.990 188 E CB 0.315 30.008 29.700 -0.011 0.000 1.036 188 E HN 0.603 nan 8.360 nan 0.000 0.475 189 K N 2.166 122.512 120.400 -0.090 0.000 2.491 189 K HA -0.053 4.267 4.320 0.001 0.000 0.279 189 K C -0.059 176.523 176.600 -0.029 0.000 1.026 189 K CA 0.393 56.631 56.287 -0.083 0.000 1.070 189 K CB 0.457 32.916 32.500 -0.069 0.000 0.887 189 K HN -0.345 nan 8.250 nan 0.000 0.481 190 K N 4.027 124.415 120.400 -0.021 0.000 2.227 190 K HA 0.177 4.497 4.320 0.001 0.000 0.280 190 K C -0.377 176.228 176.600 0.008 0.000 1.041 190 K CA -0.486 55.811 56.287 0.017 0.000 0.905 190 K CB 1.165 33.690 32.500 0.042 0.000 1.068 190 K HN 0.606 nan 8.250 nan 0.000 0.470 191 C N 1.315 120.625 119.300 0.017 0.000 2.520 191 C HA 0.635 5.095 4.460 0.001 0.000 0.376 191 C C 1.352 176.361 174.990 0.031 0.000 1.268 191 C CA 0.230 59.260 59.018 0.020 0.000 2.414 191 C CB -0.117 27.637 27.740 0.022 0.000 2.521 191 C HN 1.038 nan 8.230 nan 0.000 0.618 192 G N 0.699 109.523 108.800 0.039 0.000 2.697 192 G HA2 -0.192 3.768 3.960 0.001 0.000 0.240 192 G HA3 -0.192 3.768 3.960 0.001 0.000 0.240 192 G C -0.337 174.616 174.900 0.088 0.000 1.346 192 G CA 0.188 45.327 45.100 0.065 0.000 0.887 192 G HN 1.310 nan 8.290 nan 0.000 0.569 193 H N 0.379 119.454 119.070 0.008 0.000 3.214 193 H HA 0.208 4.764 4.556 0.000 0.000 0.291 193 H C 1.772 177.106 175.328 0.010 0.000 0.926 193 H CA 1.514 57.566 56.048 0.007 0.000 1.409 193 H CB -0.334 29.432 29.762 0.007 0.000 1.406 193 H HN 1.265 nan 8.280 nan 0.000 0.561 194 L N 2.616 123.621 121.223 -0.364 0.000 4.625 194 L HA -0.296 4.044 4.340 0.001 0.000 0.428 194 L C 1.285 178.081 176.870 -0.123 0.000 1.129 194 L CA 0.802 55.454 54.840 -0.313 0.000 0.978 194 L CB -1.779 40.004 42.059 -0.461 0.000 2.043 194 L HN 0.811 nan 8.230 nan 0.000 0.847 195 G N -1.033 107.730 108.800 -0.062 0.000 2.714 195 G HA2 0.739 4.699 3.960 0.001 0.000 0.197 195 G HA3 0.739 4.699 3.960 0.001 0.000 0.197 195 G C 0.433 175.315 174.900 -0.030 0.000 1.449 195 G CA 0.381 45.466 45.100 -0.025 0.000 1.065 195 G HN 0.852 nan 8.290 nan 0.000 0.575 196 G N -1.862 106.919 108.800 -0.031 0.000 0.000 196 G HA2 0.110 4.070 3.960 0.001 0.000 0.000 196 G HA3 0.110 4.070 3.960 0.001 0.000 0.000 196 G C -0.706 174.148 174.900 -0.077 0.000 0.000 196 G CA -0.614 44.458 45.100 -0.048 0.000 0.000 196 G HN 0.609 nan 8.290 nan 0.000 0.000 197 K N -0.811 119.534 120.400 -0.092 0.000 2.319 197 K HA 0.470 4.791 4.320 0.001 0.000 0.265 197 K C -0.083 176.417 176.600 -0.166 0.000 1.000 197 K CA -0.256 55.956 56.287 -0.125 0.000 0.943 197 K CB 1.339 33.767 32.500 -0.120 0.000 0.950 197 K HN 0.371 nan 8.250 nan 0.000 0.485 198 V N 4.588 124.365 119.914 -0.227 0.000 2.357 198 V HA 0.248 4.369 4.120 0.001 0.000 0.284 198 V C 0.099 176.057 176.094 -0.227 0.000 1.018 198 V CA -0.791 61.323 62.300 -0.309 0.000 0.841 198 V CB 0.940 32.402 31.823 -0.601 0.000 0.991 198 V HN 0.576 nan 8.190 nan 0.000 0.437 199 L N 5.105 126.231 121.223 -0.162 0.000 2.456 199 L HA 0.561 4.901 4.340 0.001 0.000 0.257 199 L C -0.053 176.768 176.870 -0.081 0.000 1.162 199 L CA -0.467 54.304 54.840 -0.115 0.000 0.808 199 L CB 1.134 43.144 42.059 -0.081 0.000 1.136 199 L HN 0.579 nan 8.230 nan 0.000 0.466 200 I N -1.353 119.189 120.570 -0.046 0.000 2.947 200 I HA 0.608 4.778 4.170 0.001 0.000 0.314 200 I C -2.547 173.591 176.117 0.034 0.000 1.028 200 I CA -2.896 58.403 61.300 -0.001 0.000 1.077 200 I CB -0.042 37.966 38.000 0.012 0.000 1.274 200 I HN 0.233 nan 8.210 nan 0.000 0.485 201 P HA 0.125 nan 4.420 nan 0.000 0.269 201 P C 0.506 177.874 177.300 0.113 0.000 1.215 201 P CA 0.020 63.154 63.100 0.058 0.000 0.780 201 P CB 0.374 32.094 31.700 0.035 0.000 0.898 202 T N 0.606 115.240 114.554 0.134 0.000 2.699 202 T HA -0.232 4.118 4.350 0.001 0.000 0.268 202 T C 1.686 176.510 174.700 0.207 0.000 1.036 202 T CA 1.678 63.918 62.100 0.233 0.000 1.147 202 T CB -0.461 68.500 68.868 0.155 0.000 0.862 202 T HN 0.480 nan 8.240 nan 0.000 0.446 203 Q N 1.015 120.873 119.800 0.097 0.000 2.170 203 Q HA -0.080 4.260 4.340 0.001 0.000 0.203 203 Q C 2.177 178.173 176.000 -0.006 0.000 0.976 203 Q CA 1.601 57.421 55.803 0.028 0.000 0.858 203 Q CB -0.341 28.402 28.738 0.008 0.000 0.907 203 Q HN 0.653 nan 8.270 nan 0.000 0.433 204 Q N -1.439 118.380 119.800 0.032 0.000 2.119 204 Q HA -0.219 4.122 4.340 0.001 0.000 0.201 204 Q C 1.585 177.591 176.000 0.010 0.000 0.972 204 Q CA 1.472 57.284 55.803 0.015 0.000 0.847 204 Q CB -0.155 28.607 28.738 0.039 0.000 0.903 204 Q HN 0.567 nan 8.270 nan 0.000 0.433 205 H N 0.078 119.113 119.070 -0.059 0.000 2.423 205 H HA 0.004 4.560 4.556 0.000 0.000 0.297 205 H C 1.658 176.819 175.328 -0.278 0.000 1.075 205 H CA 1.505 57.450 56.048 -0.171 0.000 1.342 205 H CB 0.007 29.616 29.762 -0.255 0.000 1.395 205 H HN 0.281 nan 8.280 nan 0.000 0.530 206 I N -0.297 120.103 120.570 -0.284 0.000 2.315 206 I HA -0.241 3.929 4.170 0.001 0.000 0.248 206 I C 2.729 178.548 176.117 -0.497 0.000 1.117 206 I CA 1.098 62.083 61.300 -0.526 0.000 1.404 206 I CB -0.265 37.400 38.000 -0.557 0.000 1.071 206 I HN 0.222 nan 8.210 nan 0.000 0.419 207 R N 0.584 120.900 120.500 -0.307 0.000 2.083 207 R HA -0.178 4.162 4.340 0.001 0.000 0.237 207 R C 2.275 178.424 176.300 -0.253 0.000 1.137 207 R CA 2.194 58.159 56.100 -0.226 0.000 0.951 207 R CB -0.340 29.882 30.300 -0.129 0.000 0.851 207 R HN 0.235 nan 8.270 nan 0.000 0.434 208 T N 1.655 116.038 114.554 -0.285 0.000 2.652 208 T HA -0.145 4.205 4.350 0.001 0.000 0.267 208 T C 1.802 176.209 174.700 -0.490 0.000 1.039 208 T CA 1.660 63.559 62.100 -0.334 0.000 1.153 208 T CB -0.179 68.537 68.868 -0.254 0.000 0.863 208 T HN 0.197 nan 8.240 nan 0.000 0.428 209 L N 0.547 121.440 121.223 -0.550 0.000 2.083 209 L HA -0.104 4.236 4.340 0.001 0.000 0.209 209 L C 2.875 179.581 176.870 -0.274 0.000 1.083 209 L CA 1.129 55.706 54.840 -0.438 0.000 0.752 209 L CB -0.977 40.876 42.059 -0.343 0.000 0.899 209 L HN 0.287 nan 8.230 nan 0.000 0.433 210 T N -1.503 112.905 114.554 -0.244 0.000 2.812 210 T HA -0.170 4.180 4.350 0.001 0.000 0.264 210 T C 2.170 176.844 174.700 -0.044 0.000 1.042 210 T CA 1.594 63.656 62.100 -0.063 0.000 1.140 210 T CB -0.047 68.772 68.868 -0.082 0.000 0.870 210 T HN 0.286 nan 8.240 nan 0.000 0.445 211 S N 0.978 116.585 115.700 -0.156 0.000 2.368 211 S HA -0.023 4.447 4.470 0.001 0.000 0.224 211 S C 2.381 176.833 174.600 -0.248 0.000 1.029 211 S CA 1.230 59.350 58.200 -0.133 0.000 0.988 211 S CB -0.463 62.659 63.200 -0.129 0.000 0.838 211 S HN 0.492 nan 8.310 nan 0.000 0.462 212 A N 1.490 124.025 122.820 -0.475 0.000 1.933 212 A HA -0.034 4.286 4.320 0.001 0.000 0.218 212 A C 2.140 179.555 177.584 -0.281 0.000 1.175 212 A CA 1.836 53.520 52.037 -0.588 0.000 0.628 212 A CB -0.693 17.674 19.000 -1.055 0.000 0.814 212 A HN 0.546 nan 8.150 nan 0.000 0.444 213 R N -0.535 119.865 120.500 -0.167 0.000 2.075 213 R HA -0.056 4.285 4.340 0.001 0.000 0.232 213 R C 1.919 178.205 176.300 -0.024 0.000 1.126 213 R CA 1.545 57.614 56.100 -0.051 0.000 0.963 213 R CB -0.802 29.502 30.300 0.007 0.000 0.858 213 R HN 0.414 nan 8.270 nan 0.000 0.435 214 L N 0.339 121.540 121.223 -0.037 0.000 2.012 214 L HA -0.055 4.285 4.340 0.001 0.000 0.210 214 L C 2.118 178.924 176.870 -0.106 0.000 1.073 214 L CA 2.363 57.081 54.840 -0.202 0.000 0.748 214 L CB -1.015 40.831 42.059 -0.354 0.000 0.891 214 L HN 0.276 nan 8.230 nan 0.000 0.431 215 A N -0.610 122.066 122.820 -0.241 0.000 1.933 215 A HA -0.110 4.210 4.320 0.001 0.000 0.218 215 A C 2.444 179.880 177.584 -0.245 0.000 1.175 215 A CA 1.877 53.576 52.037 -0.564 0.000 0.628 215 A CB -1.170 17.219 19.000 -1.017 0.000 0.814 215 A HN 0.607 nan 8.150 nan 0.000 0.444 216 A N -0.110 122.622 122.820 -0.146 0.000 1.898 216 A HA -0.158 4.162 4.320 0.001 0.000 0.216 216 A C 1.789 179.386 177.584 0.022 0.000 1.181 216 A CA 1.834 53.848 52.037 -0.038 0.000 0.620 216 A CB -0.513 18.492 19.000 0.010 0.000 0.819 216 A HN 0.452 nan 8.150 nan 0.000 0.442 217 D N -0.270 120.143 120.400 0.021 0.000 2.117 217 D HA -0.091 4.549 4.640 0.001 0.000 0.198 217 D C 2.063 178.420 176.300 0.095 0.000 0.982 217 D CA 1.384 55.441 54.000 0.095 0.000 0.828 217 D CB -0.424 40.483 40.800 0.179 0.000 0.967 217 D HN 0.196 nan 8.370 nan 0.000 0.464 218 V N 1.251 121.201 119.914 0.060 0.000 2.407 218 V HA -0.181 3.939 4.120 0.001 0.000 0.248 218 V C 2.260 178.408 176.094 0.090 0.000 1.055 218 V CA 1.703 64.050 62.300 0.079 0.000 1.049 218 V CB -0.616 31.284 31.823 0.128 0.000 0.662 218 V HN 0.189 nan 8.190 nan 0.000 0.455 219 A N -0.888 121.982 122.820 0.082 0.000 2.238 219 A HA 0.037 4.357 4.320 0.001 0.000 0.208 219 A C 1.119 178.812 177.584 0.181 0.000 1.177 219 A CA 0.828 52.956 52.037 0.152 0.000 0.804 219 A CB -0.471 18.578 19.000 0.082 0.000 0.823 219 A HN 0.632 nan 8.150 nan 0.000 0.482 220 D N -1.373 119.105 120.400 0.131 0.000 2.723 220 D HA -0.138 4.502 4.640 0.001 0.000 0.236 220 D C -0.172 176.223 176.300 0.159 0.000 1.138 220 D CA 1.130 55.210 54.000 0.133 0.000 0.676 220 D CB -1.809 39.050 40.800 0.097 0.000 1.069 220 D HN 0.944 nan 8.370 nan 0.000 0.430 221 V N -2.860 117.153 119.914 0.166 0.000 2.876 221 V HA 0.816 4.936 4.120 0.001 0.000 0.312 221 V C -2.308 173.913 176.094 0.212 0.000 1.085 221 V CA -1.464 60.939 62.300 0.172 0.000 0.945 221 V CB 2.276 34.186 31.823 0.144 0.000 1.017 221 V HN -0.045 nan 8.190 nan 0.000 0.428 222 P HA 0.190 nan 4.420 nan 0.000 0.214 222 P C 0.295 177.696 177.300 0.167 0.000 1.807 222 P CA -0.074 63.210 63.100 0.307 0.000 0.921 222 P CB -0.520 31.243 31.700 0.105 0.000 1.835 223 T N 0.377 115.029 114.554 0.164 0.000 2.923 223 T HA 0.024 4.374 4.350 0.001 0.000 0.304 223 T C 0.791 175.569 174.700 0.130 0.000 1.044 223 T CA 0.233 62.406 62.100 0.123 0.000 1.141 223 T CB 0.462 69.397 68.868 0.110 0.000 1.023 223 T HN -0.030 nan 8.240 nan 0.000 0.533 224 V N 4.658 124.645 119.914 0.121 0.000 2.455 224 V HA 0.169 4.290 4.120 0.001 0.000 0.273 224 V C 0.386 176.592 176.094 0.186 0.000 1.045 224 V CA -0.400 61.990 62.300 0.151 0.000 0.976 224 V CB 1.018 32.938 31.823 0.161 0.000 0.993 224 V HN 0.662 nan 8.190 nan 0.000 0.475 225 V N 7.297 127.340 119.914 0.214 0.000 2.370 225 V HA 0.476 4.597 4.120 0.001 0.000 0.283 225 V C -0.010 176.268 176.094 0.307 0.000 1.023 225 V CA -0.333 62.133 62.300 0.277 0.000 0.857 225 V CB 1.498 33.438 31.823 0.196 0.000 0.985 225 V HN 0.643 nan 8.190 nan 0.000 0.443 226 I N 4.007 124.813 120.570 0.393 0.000 2.404 226 I HA 0.714 4.885 4.170 0.001 0.000 0.293 226 I C 0.305 176.708 176.117 0.476 0.000 0.992 226 I CA -0.598 60.941 61.300 0.399 0.000 1.149 226 I CB 1.916 40.146 38.000 0.383 0.000 1.315 226 I HN 0.641 nan 8.210 nan 0.000 0.446 227 A N 6.684 129.760 122.820 0.428 0.000 2.304 227 A HA 0.696 5.016 4.320 0.001 0.000 0.323 227 A C -0.365 177.475 177.584 0.426 0.000 1.195 227 A CA -0.574 51.718 52.037 0.425 0.000 0.826 227 A CB 0.877 20.079 19.000 0.336 0.000 1.184 227 A HN 0.835 nan 8.150 nan 0.000 0.496 228 R N 1.548 122.228 120.500 0.300 0.000 2.562 228 R HA 0.621 4.961 4.340 0.001 0.000 0.298 228 R C -0.941 175.306 176.300 -0.089 0.000 0.961 228 R CA -0.112 55.984 56.100 -0.005 0.000 0.881 228 R CB 1.641 31.703 30.300 -0.398 0.000 1.159 228 R HN 0.621 nan 8.270 nan 0.000 0.450 229 T N 1.502 115.986 114.554 -0.118 0.000 2.823 229 T HA 0.250 4.601 4.350 0.001 0.000 0.279 229 T C -0.485 174.054 174.700 -0.269 0.000 0.998 229 T CA -0.582 61.459 62.100 -0.097 0.000 0.994 229 T CB 1.276 70.165 68.868 0.034 0.000 0.960 229 T HN 0.725 nan 8.240 nan 0.000 0.448 230 D N 2.976 123.231 120.400 -0.243 0.000 2.463 230 D HA 0.364 5.004 4.640 0.001 0.000 0.224 230 D C 1.524 177.701 176.300 -0.205 0.000 1.174 230 D CA -0.067 53.782 54.000 -0.251 0.000 0.829 230 D CB 0.292 40.956 40.800 -0.227 0.000 0.993 230 D HN 0.584 nan 8.370 nan 0.000 0.497 231 A N 0.227 122.929 122.820 -0.197 0.000 2.168 231 A HA -0.124 4.196 4.320 0.001 0.000 0.215 231 A C 1.941 179.405 177.584 -0.201 0.000 1.152 231 A CA 0.610 52.528 52.037 -0.197 0.000 0.716 231 A CB -0.219 18.647 19.000 -0.224 0.000 0.794 231 A HN 0.263 nan 8.150 nan 0.000 0.465 232 E N 0.027 120.105 120.200 -0.203 0.000 2.051 232 E HA -0.155 4.196 4.350 0.001 0.000 0.192 232 E C 1.818 178.330 176.600 -0.147 0.000 0.991 232 E CA 1.308 57.599 56.400 -0.180 0.000 0.799 232 E CB -0.119 29.464 29.700 -0.194 0.000 0.748 232 E HN 0.554 nan 8.360 nan 0.000 0.449 233 A N 0.411 123.146 122.820 -0.142 0.000 2.167 233 A HA 0.476 4.796 4.320 0.001 0.000 0.208 233 A C 1.031 178.555 177.584 -0.101 0.000 1.198 233 A CA 0.412 52.382 52.037 -0.111 0.000 0.863 233 A CB 0.163 19.101 19.000 -0.103 0.000 0.904 233 A HN 0.276 nan 8.150 nan 0.000 0.484 234 A N 0.707 123.456 122.820 -0.118 0.000 2.540 234 A HA 0.383 4.704 4.320 0.001 0.000 0.239 234 A C 1.236 178.769 177.584 -0.085 0.000 1.061 234 A CA 0.928 52.900 52.037 -0.108 0.000 0.758 234 A CB -0.120 18.805 19.000 -0.125 0.000 0.991 234 A HN 0.812 nan 8.150 nan 0.000 0.502 235 T N 0.116 114.630 114.554 -0.067 0.000 3.044 235 T HA 0.495 4.846 4.350 0.001 0.000 0.260 235 T C 0.206 174.898 174.700 -0.014 0.000 1.019 235 T CA 0.037 62.115 62.100 -0.037 0.000 0.921 235 T CB -0.486 68.362 68.868 -0.033 0.000 1.053 235 T HN 0.397 nan 8.240 nan 0.000 0.533 236 L N 0.604 121.804 121.223 -0.038 0.000 2.350 236 L HA 0.758 5.098 4.340 0.001 0.000 0.260 236 L C -1.243 175.608 176.870 -0.031 0.000 1.015 236 L CA -1.489 53.346 54.840 -0.009 0.000 0.821 236 L CB 2.742 44.768 42.059 -0.055 0.000 1.370 236 L HN 0.138 nan 8.230 nan 0.000 0.416 237 I N -0.592 120.013 120.570 0.060 0.000 2.752 237 I HA 0.176 4.346 4.170 0.001 0.000 0.295 237 I C 1.020 177.255 176.117 0.196 0.000 1.219 237 I CA -0.257 61.076 61.300 0.055 0.000 1.030 237 I CB 2.584 40.624 38.000 0.067 0.000 1.259 237 I HN 0.844 nan 8.210 nan 0.000 0.423 238 T N 1.761 116.396 114.554 0.135 0.000 2.833 238 T HA -0.010 4.341 4.350 0.001 0.000 0.269 238 T C 0.707 175.648 174.700 0.402 0.000 1.054 238 T CA 1.064 63.360 62.100 0.326 0.000 1.135 238 T CB -0.136 68.849 68.868 0.194 0.000 0.869 238 T HN 0.465 nan 8.240 nan 0.000 0.466 239 S N 0.676 116.479 115.700 0.171 0.000 2.547 239 S HA 0.416 4.887 4.470 0.001 0.000 0.270 239 S C -1.327 173.019 174.600 -0.422 0.000 1.150 239 S CA -0.399 57.733 58.200 -0.114 0.000 0.850 239 S CB 1.746 64.934 63.200 -0.019 0.000 1.118 239 S HN 0.419 nan 8.310 nan 0.000 0.461 240 D N 2.744 122.638 120.400 -0.843 0.000 2.388 240 D HA 0.079 4.719 4.640 0.001 0.000 0.221 240 D C 1.390 177.533 176.300 -0.261 0.000 1.133 240 D CA -0.136 53.548 54.000 -0.527 0.000 0.831 240 D CB 0.151 40.567 40.800 -0.640 0.000 0.962 240 D HN 0.229 nan 8.370 nan 0.000 0.502 241 V N 0.226 120.025 119.914 -0.193 0.000 2.594 241 V HA -0.123 3.997 4.120 0.001 0.000 0.253 241 V C 0.310 176.372 176.094 -0.053 0.000 1.069 241 V CA 1.341 63.585 62.300 -0.093 0.000 1.082 241 V CB -0.330 31.462 31.823 -0.053 0.000 0.680 241 V HN 0.177 nan 8.190 nan 0.000 0.469 242 D N 0.071 120.446 120.400 -0.042 0.000 2.316 242 D HA 0.083 4.723 4.640 0.001 0.000 0.245 242 D C 1.145 177.438 176.300 -0.011 0.000 1.171 242 D CA -0.050 53.944 54.000 -0.010 0.000 0.856 242 D CB 1.370 42.179 40.800 0.016 0.000 1.090 242 D HN 0.449 nan 8.370 nan 0.000 0.476 243 E N 2.562 122.756 120.200 -0.008 0.000 2.267 243 E HA -0.191 4.160 4.350 0.001 0.000 0.197 243 E C 1.479 178.075 176.600 -0.006 0.000 0.998 243 E CA 0.741 57.132 56.400 -0.014 0.000 0.830 243 E CB 0.289 29.982 29.700 -0.012 0.000 0.751 243 E HN 0.428 nan 8.360 nan 0.000 0.491 244 R N 0.601 121.113 120.500 0.021 0.000 2.189 244 R HA -0.080 4.260 4.340 0.001 0.000 0.223 244 R C 1.206 177.556 176.300 0.083 0.000 1.092 244 R CA 0.926 57.053 56.100 0.045 0.000 0.989 244 R CB 0.134 30.474 30.300 0.067 0.000 0.876 244 R HN 0.130 nan 8.270 nan 0.000 0.457 245 D N 0.063 120.509 120.400 0.076 0.000 2.346 245 D HA -0.048 4.592 4.640 0.001 0.000 0.206 245 D C 1.532 177.887 176.300 0.092 0.000 1.001 245 D CA 0.468 54.555 54.000 0.146 0.000 0.871 245 D CB 0.135 40.989 40.800 0.090 0.000 0.943 245 D HN 0.222 nan 8.370 nan 0.000 0.518 246 Q N 0.421 120.215 119.800 -0.010 0.000 2.197 246 Q HA -0.125 4.215 4.340 0.001 0.000 0.207 246 Q C -0.706 175.218 176.000 -0.128 0.000 0.984 246 Q CA 1.246 57.016 55.803 -0.055 0.000 0.869 246 Q CB -0.743 27.958 28.738 -0.060 0.000 0.906 246 Q HN 0.287 nan 8.270 nan 0.000 0.426 247 P HA -0.133 nan 4.420 nan 0.000 0.225 247 P C 0.105 177.046 177.300 -0.597 0.000 1.148 247 P CA 1.144 63.936 63.100 -0.512 0.000 0.779 247 P CB 0.064 31.294 31.700 -0.782 0.000 0.780 248 F N -2.276 117.674 119.950 -0.000 0.000 2.704 248 F HA 0.170 4.697 4.527 0.000 0.000 0.304 248 F C 1.174 176.983 175.800 0.015 0.000 1.094 248 F CA -0.577 57.425 58.000 0.005 0.000 1.275 248 F CB -0.207 38.792 39.000 -0.001 0.000 1.073 248 F HN -0.235 nan 8.300 nan 0.000 0.586 249 I N 1.772 122.421 120.570 0.131 0.000 2.618 249 I HA -0.049 4.121 4.170 0.001 0.000 0.284 249 I C 1.808 177.984 176.117 0.098 0.000 1.146 249 I CA 0.529 61.898 61.300 0.116 0.000 1.425 249 I CB 0.742 38.782 38.000 0.066 0.000 1.383 249 I HN 0.208 nan 8.210 nan 0.000 0.562 250 T N 1.239 115.860 114.554 0.112 0.000 3.054 250 T HA 0.154 4.504 4.350 0.001 0.000 0.259 250 T C 1.295 176.040 174.700 0.076 0.000 1.092 250 T CA 0.617 62.766 62.100 0.082 0.000 1.121 250 T CB 0.415 69.326 68.868 0.073 0.000 0.912 250 T HN 0.945 nan 8.240 nan 0.000 0.489 251 G N 0.803 109.668 108.800 0.109 0.000 2.213 251 G HA2 -0.179 3.781 3.960 0.001 0.000 0.226 251 G HA3 -0.179 3.781 3.960 0.001 0.000 0.226 251 G C -0.233 174.717 174.900 0.083 0.000 0.992 251 G CA -0.105 45.056 45.100 0.101 0.000 0.632 251 G HN 0.643 nan 8.290 nan 0.000 0.511 252 E N 0.307 120.548 120.200 0.067 0.000 2.266 252 E HA 0.646 4.996 4.350 0.001 0.000 0.277 252 E C 0.199 176.782 176.600 -0.030 0.000 1.018 252 E CA -0.550 55.860 56.400 0.016 0.000 0.840 252 E CB 1.329 31.035 29.700 0.012 0.000 1.082 252 E HN 0.298 nan 8.360 nan 0.000 0.395 253 R N 1.541 121.970 120.500 -0.118 0.000 2.561 253 R HA 0.251 4.591 4.340 0.001 0.000 0.297 253 R C -0.349 175.842 176.300 -0.182 0.000 0.969 253 R CA -0.427 55.508 56.100 -0.275 0.000 0.879 253 R CB 1.337 31.350 30.300 -0.479 0.000 1.178 253 R HN 0.726 nan 8.270 nan 0.000 0.445 254 T N 0.338 114.797 114.554 -0.159 0.000 2.754 254 T HA 0.082 4.432 4.350 0.001 0.000 0.286 254 T C 1.158 175.766 174.700 -0.153 0.000 0.997 254 T CA -0.527 61.506 62.100 -0.111 0.000 0.982 254 T CB 1.099 69.943 68.868 -0.040 0.000 1.027 254 T HN 0.637 nan 8.240 nan 0.000 0.529 255 R N 0.366 120.797 120.500 -0.116 0.000 2.193 255 R HA -0.027 4.313 4.340 0.001 0.000 0.229 255 R C 1.539 177.733 176.300 -0.177 0.000 1.110 255 R CA 1.457 57.484 56.100 -0.120 0.000 0.988 255 R CB -0.793 29.460 30.300 -0.077 0.000 0.871 255 R HN 0.795 nan 8.270 nan 0.000 0.458 256 E N -1.429 118.622 120.200 -0.249 0.000 2.479 256 E HA 0.255 4.605 4.350 0.001 0.000 0.193 256 E C 0.763 176.967 176.600 -0.661 0.000 1.049 256 E CA 0.683 56.830 56.400 -0.421 0.000 0.870 256 E CB 0.600 30.023 29.700 -0.460 0.000 0.944 256 E HN 0.428 nan 8.360 nan 0.000 0.492 257 G N 0.158 108.665 108.800 -0.489 0.000 2.141 257 G HA2 -0.267 3.693 3.960 0.001 0.000 0.242 257 G HA3 -0.267 3.693 3.960 0.001 0.000 0.242 257 G C -0.163 174.470 174.900 -0.445 0.000 0.982 257 G CA -0.220 44.606 45.100 -0.457 0.000 0.662 257 G HN 0.149 nan 8.290 nan 0.000 0.527 258 F N -0.064 119.795 119.950 -0.152 0.000 2.377 258 F HA 0.718 5.246 4.527 0.001 0.000 0.328 258 F C 0.626 176.318 175.800 -0.181 0.000 1.094 258 F CA -1.707 56.250 58.000 -0.072 0.000 1.093 258 F CB 0.534 39.530 39.000 -0.007 0.000 1.214 258 F HN 0.033 nan 8.300 nan 0.000 0.518 259 Y N 0.798 121.225 120.300 0.211 0.000 2.320 259 Y HA 0.470 5.020 4.550 0.001 0.000 0.334 259 Y C 0.494 176.447 175.900 0.089 0.000 1.055 259 Y CA -0.830 57.338 58.100 0.113 0.000 1.143 259 Y CB 0.810 39.324 38.460 0.089 0.000 1.193 259 Y HN 0.397 nan 8.280 nan 0.000 0.477 260 R N 1.179 121.782 120.500 0.172 0.000 2.491 260 R HA 0.348 4.688 4.340 0.001 0.000 0.283 260 R C -0.280 176.101 176.300 0.134 0.000 1.072 260 R CA 0.216 56.384 56.100 0.114 0.000 1.048 260 R CB 0.533 30.872 30.300 0.065 0.000 0.983 260 R HN 0.722 nan 8.270 nan 0.000 0.450 261 T N 2.416 117.029 114.554 0.099 0.000 2.933 261 T HA 0.245 4.595 4.350 0.001 0.000 0.305 261 T C -1.066 173.680 174.700 0.077 0.000 1.092 261 T CA -0.846 61.320 62.100 0.110 0.000 1.008 261 T CB 0.873 69.803 68.868 0.104 0.000 1.102 261 T HN 0.422 nan 8.240 nan 0.000 0.469 262 K N 3.680 124.158 120.400 0.129 0.000 2.412 262 K HA 0.189 4.509 4.320 0.001 0.000 0.284 262 K C 0.519 177.113 176.600 -0.010 0.000 1.046 262 K CA -0.299 56.050 56.287 0.104 0.000 0.999 262 K CB 0.247 32.880 32.500 0.222 0.000 0.941 262 K HN 0.682 nan 8.250 nan 0.000 0.474 263 N N 2.017 120.688 118.700 -0.048 0.000 2.538 263 N HA 0.616 5.356 4.740 0.001 0.000 0.292 263 N C 0.237 175.676 175.510 -0.118 0.000 1.262 263 N CA -0.021 52.957 53.050 -0.121 0.000 0.976 263 N CB 0.950 39.380 38.487 -0.096 0.000 1.161 263 N HN 0.617 nan 8.380 nan 0.000 0.598 264 G N -1.295 107.423 108.800 -0.136 0.000 2.373 264 G HA2 -0.143 3.817 3.960 0.001 0.000 0.634 264 G HA3 -0.143 3.817 3.960 0.001 0.000 0.634 264 G C 0.117 174.946 174.900 -0.118 0.000 1.267 264 G CA -0.238 44.800 45.100 -0.104 0.000 1.008 264 G HN 0.790 nan 8.290 nan 0.000 0.497 265 I N 0.244 120.777 120.570 -0.062 0.000 2.493 265 I HA -0.002 4.168 4.170 0.001 0.000 0.254 265 I C 2.329 178.448 176.117 0.004 0.000 1.160 265 I CA 2.099 63.386 61.300 -0.022 0.000 1.445 265 I CB -0.137 37.884 38.000 0.035 0.000 1.086 265 I HN 0.753 nan 8.210 nan 0.000 0.433 266 E N 1.258 121.451 120.200 -0.011 0.000 2.023 266 E HA -0.199 4.151 4.350 0.001 0.000 0.196 266 E C -0.693 175.843 176.600 -0.107 0.000 1.003 266 E CA 1.776 58.201 56.400 0.042 0.000 0.809 266 E CB -0.808 28.995 29.700 0.172 0.000 0.755 266 E HN 0.444 nan 8.360 nan 0.000 0.449 267 P HA -0.108 nan 4.420 nan 0.000 0.218 267 P C 1.300 178.411 177.300 -0.316 0.000 1.149 267 P CA 1.029 63.602 63.100 -0.878 0.000 0.817 267 P CB -0.087 30.840 31.700 -1.288 0.000 0.785 268 C N -0.307 118.878 119.300 -0.191 0.000 2.429 268 C HA -0.087 4.373 4.460 0.001 0.000 0.277 268 C C 2.942 178.021 174.990 0.148 0.000 1.262 268 C CA 0.487 59.470 59.018 -0.059 0.000 1.733 268 C CB -1.704 25.974 27.740 -0.104 0.000 2.010 268 C HN 0.160 nan 8.230 nan 0.000 0.483 269 I N 1.221 121.906 120.570 0.192 0.000 2.252 269 I HA -0.197 3.974 4.170 0.001 0.000 0.245 269 I C 2.751 178.931 176.117 0.105 0.000 1.102 269 I CA 1.585 63.014 61.300 0.214 0.000 1.385 269 I CB -0.521 37.577 38.000 0.164 0.000 1.064 269 I HN 0.281 nan 8.210 nan 0.000 0.414 270 A N 0.789 123.659 122.820 0.082 0.000 1.902 270 A HA -0.182 4.138 4.320 0.001 0.000 0.217 270 A C 2.408 179.970 177.584 -0.038 0.000 1.181 270 A CA 1.326 53.412 52.037 0.081 0.000 0.623 270 A CB -0.497 18.628 19.000 0.208 0.000 0.818 270 A HN 0.275 nan 8.150 nan 0.000 0.443 271 R N -0.517 119.893 120.500 -0.150 0.000 2.081 271 R HA -0.099 4.242 4.340 0.001 0.000 0.235 271 R C 2.497 178.429 176.300 -0.614 0.000 1.131 271 R CA 1.278 57.074 56.100 -0.507 0.000 0.960 271 R CB -0.735 29.258 30.300 -0.512 0.000 0.856 271 R HN 0.520 nan 8.270 nan 0.000 0.436 272 A N 1.848 124.579 122.820 -0.149 0.000 1.908 272 A HA -0.219 4.101 4.320 0.001 0.000 0.218 272 A C 2.056 179.657 177.584 0.027 0.000 1.181 272 A CA 1.647 53.728 52.037 0.073 0.000 0.627 272 A CB -0.310 18.849 19.000 0.265 0.000 0.818 272 A HN 0.257 nan 8.150 nan 0.000 0.445 273 K N -0.479 119.939 120.400 0.031 0.000 2.057 273 K HA 0.027 4.347 4.320 0.001 0.000 0.206 273 K C 2.271 178.935 176.600 0.108 0.000 1.050 273 K CA 1.025 57.390 56.287 0.130 0.000 0.935 273 K CB -0.299 32.315 32.500 0.189 0.000 0.715 273 K HN 0.430 nan 8.250 nan 0.000 0.439 274 A N 0.571 123.417 122.820 0.044 0.000 1.969 274 A HA -0.145 4.176 4.320 0.001 0.000 0.218 274 A C 1.539 179.318 177.584 0.325 0.000 1.169 274 A CA 1.228 53.345 52.037 0.132 0.000 0.635 274 A CB -0.502 18.529 19.000 0.051 0.000 0.810 274 A HN 0.248 nan 8.150 nan 0.000 0.445 275 Y N -0.580 119.836 120.300 0.192 0.000 2.475 275 Y HA 0.245 4.795 4.550 0.000 0.000 0.289 275 Y C 2.734 178.708 175.900 0.124 0.000 1.121 275 Y CA -0.397 57.848 58.100 0.243 0.000 1.257 275 Y CB -1.227 37.378 38.460 0.242 0.000 1.026 275 Y HN 0.319 nan 8.280 nan 0.000 0.555 276 A N 1.223 124.062 122.820 0.031 0.000 1.903 276 A HA -0.199 4.121 4.320 0.001 0.000 0.219 276 A C -0.108 177.272 177.584 -0.339 0.000 1.191 276 A CA 1.938 53.794 52.037 -0.302 0.000 0.638 276 A CB -1.795 16.593 19.000 -1.020 0.000 0.823 276 A HN 0.283 nan 8.150 nan 0.000 0.451 277 P HA -0.023 nan 4.420 nan 0.000 0.230 277 P C 0.271 177.113 177.300 -0.763 0.000 1.158 277 P CA 0.786 63.528 63.100 -0.597 0.000 0.769 277 P CB -0.077 31.158 31.700 -0.774 0.000 0.807 278 F N -1.502 118.430 119.950 -0.030 0.000 2.688 278 F HA 0.486 5.014 4.527 0.001 0.000 0.310 278 F C 0.856 176.651 175.800 -0.008 0.000 1.098 278 F CA -0.485 57.491 58.000 -0.040 0.000 1.228 278 F CB 0.213 39.178 39.000 -0.058 0.000 1.042 278 F HN -0.235 nan 8.300 nan 0.000 0.557 279 A N -0.207 122.693 122.820 0.134 0.000 2.422 279 A HA 0.491 4.811 4.320 0.001 0.000 0.302 279 A C 0.174 177.858 177.584 0.168 0.000 1.041 279 A CA -0.567 51.574 52.037 0.174 0.000 0.708 279 A CB 0.970 20.110 19.000 0.234 0.000 1.257 279 A HN 0.038 nan 8.150 nan 0.000 0.414 280 D N 0.440 120.968 120.400 0.214 0.000 2.234 280 D HA 0.105 4.745 4.640 0.001 0.000 0.205 280 D C -0.073 176.391 176.300 0.274 0.000 0.962 280 D CA 1.606 55.772 54.000 0.277 0.000 0.855 280 D CB 0.131 41.132 40.800 0.336 0.000 0.951 280 D HN 0.385 nan 8.370 nan 0.000 0.500 281 L N -0.090 121.291 121.223 0.262 0.000 2.424 281 L HA 0.433 4.773 4.340 0.001 0.000 0.258 281 L C -0.729 176.337 176.870 0.326 0.000 0.995 281 L CA -0.529 54.472 54.840 0.267 0.000 0.821 281 L CB 2.908 45.132 42.059 0.275 0.000 1.383 281 L HN -0.268 nan 8.230 nan 0.000 0.410 282 I N 0.653 121.437 120.570 0.358 0.000 2.569 282 I HA 0.451 4.621 4.170 0.001 0.000 0.296 282 I C -1.618 174.868 176.117 0.615 0.000 1.028 282 I CA -0.494 61.082 61.300 0.461 0.000 1.082 282 I CB 2.182 40.433 38.000 0.417 0.000 1.264 282 I HN 0.588 nan 8.210 nan 0.000 0.429 283 W N 8.357 129.864 121.300 0.344 0.000 2.781 283 W HA 0.541 5.201 4.660 0.001 0.000 0.333 283 W C -1.492 175.066 176.519 0.065 0.000 1.047 283 W CA -1.816 55.678 57.345 0.248 0.000 1.236 283 W CB 1.575 31.160 29.460 0.208 0.000 1.394 283 W HN 0.397 nan 8.180 nan 0.000 0.466 284 M N 5.927 125.572 119.600 0.075 0.000 2.063 284 M HA 0.238 4.719 4.480 0.001 0.000 0.348 284 M C 0.052 176.116 176.300 -0.393 0.000 1.180 284 M CA -0.402 54.648 55.300 -0.417 0.000 1.059 284 M CB 0.673 32.648 32.600 -1.043 0.000 1.544 284 M HN 0.569 nan 8.290 nan 0.000 0.447 285 E N 3.681 123.512 120.200 -0.615 0.000 2.376 285 E HA 0.158 4.508 4.350 0.001 0.000 0.266 285 E C -1.223 175.190 176.600 -0.312 0.000 1.009 285 E CA 0.477 56.564 56.400 -0.521 0.000 0.902 285 E CB 0.845 30.197 29.700 -0.581 0.000 0.972 285 E HN 0.665 nan 8.360 nan 0.000 0.439 286 T N 2.555 116.962 114.554 -0.245 0.000 2.933 286 T HA 0.561 4.912 4.350 0.001 0.000 0.305 286 T C 0.617 175.182 174.700 -0.227 0.000 1.092 286 T CA -0.137 61.814 62.100 -0.249 0.000 1.008 286 T CB 1.189 69.888 68.868 -0.283 0.000 1.102 286 T HN 0.500 nan 8.240 nan 0.000 0.469 287 G N 1.744 110.423 108.800 -0.202 0.000 2.539 287 G HA2 0.171 4.131 3.960 0.001 0.000 0.215 287 G HA3 0.171 4.131 3.960 0.001 0.000 0.215 287 G C 0.360 175.093 174.900 -0.278 0.000 1.141 287 G CA 0.278 45.269 45.100 -0.182 0.000 0.806 287 G HN 0.676 nan 8.290 nan 0.000 0.533 288 T N 3.332 117.673 114.554 -0.355 0.000 2.809 288 T HA 0.452 4.802 4.350 0.001 0.000 0.296 288 T C -2.710 171.575 174.700 -0.692 0.000 1.015 288 T CA -1.061 60.667 62.100 -0.621 0.000 0.954 288 T CB 2.338 70.958 68.868 -0.413 0.000 0.950 288 T HN -0.030 nan 8.240 nan 0.000 0.450 289 P HA 0.245 nan 4.420 nan 0.000 0.263 289 P C -0.838 176.238 177.300 -0.373 0.000 1.195 289 P CA 0.164 62.919 63.100 -0.576 0.000 0.762 289 P CB 0.584 31.601 31.700 -1.139 0.000 0.799 290 D N 3.195 123.614 120.400 0.031 0.000 2.452 290 D HA 0.099 4.739 4.640 0.001 0.000 0.226 290 D C 0.991 177.315 176.300 0.041 0.000 1.366 290 D CA -0.484 53.527 54.000 0.018 0.000 0.986 290 D CB 0.813 41.571 40.800 -0.070 0.000 1.420 290 D HN 0.045 nan 8.370 nan 0.000 0.583 291 L N 1.951 123.194 121.223 0.032 0.000 2.079 291 L HA -0.117 4.223 4.340 0.001 0.000 0.210 291 L C 2.123 178.951 176.870 -0.070 0.000 1.081 291 L CA 0.928 55.677 54.840 -0.150 0.000 0.752 291 L CB -0.041 41.922 42.059 -0.160 0.000 0.896 291 L HN 0.437 nan 8.230 nan 0.000 0.433 292 E N 0.201 120.390 120.200 -0.018 0.000 2.047 292 E HA -0.166 4.184 4.350 0.001 0.000 0.191 292 E C 2.277 178.896 176.600 0.032 0.000 0.987 292 E CA 1.416 57.818 56.400 0.004 0.000 0.799 292 E CB -0.159 29.545 29.700 0.007 0.000 0.752 292 E HN 0.419 nan 8.360 nan 0.000 0.449 293 A N 1.137 123.976 122.820 0.031 0.000 1.902 293 A HA -0.118 4.202 4.320 0.001 0.000 0.217 293 A C 2.406 180.073 177.584 0.139 0.000 1.181 293 A CA 2.220 54.294 52.037 0.061 0.000 0.623 293 A CB -0.653 18.358 19.000 0.019 0.000 0.818 293 A HN 0.280 nan 8.150 nan 0.000 0.443 294 A N -0.247 122.643 122.820 0.117 0.000 1.902 294 A HA -0.190 4.130 4.320 0.001 0.000 0.217 294 A C 2.253 180.053 177.584 0.359 0.000 1.181 294 A CA 1.842 54.016 52.037 0.229 0.000 0.623 294 A CB -0.496 18.428 19.000 -0.127 0.000 0.818 294 A HN 0.585 nan 8.150 nan 0.000 0.443 295 R N -0.551 120.052 120.500 0.171 0.000 2.075 295 R HA -0.177 4.163 4.340 0.001 0.000 0.232 295 R C 2.415 178.789 176.300 0.122 0.000 1.126 295 R CA 1.725 57.900 56.100 0.125 0.000 0.963 295 R CB -0.343 29.982 30.300 0.042 0.000 0.858 295 R HN 0.716 nan 8.270 nan 0.000 0.435 296 Q N -0.466 119.413 119.800 0.131 0.000 2.084 296 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 296 Q C 1.844 177.943 176.000 0.165 0.000 0.978 296 Q CA 1.807 57.681 55.803 0.118 0.000 0.844 296 Q CB -0.201 28.601 28.738 0.108 0.000 0.898 296 Q HN 0.405 nan 8.270 nan 0.000 0.426 297 F N 0.534 120.547 119.950 0.105 0.000 2.084 297 F HA -0.156 4.372 4.527 0.001 0.000 0.296 297 F C 2.559 178.418 175.800 0.099 0.000 1.111 297 F CA 1.793 59.867 58.000 0.123 0.000 1.224 297 F CB -0.887 38.234 39.000 0.201 0.000 0.991 297 F HN 0.077 nan 8.300 nan 0.000 0.471 298 S N -0.044 115.667 115.700 0.019 0.000 2.359 298 S HA -0.247 4.224 4.470 0.001 0.000 0.224 298 S C 2.014 176.488 174.600 -0.209 0.000 1.035 298 S CA 1.886 59.947 58.200 -0.232 0.000 1.018 298 S CB -0.584 62.531 63.200 -0.141 0.000 0.876 298 S HN 0.626 nan 8.310 nan 0.000 0.448 299 E N 0.641 120.785 120.200 -0.093 0.000 2.106 299 E HA -0.062 4.288 4.350 0.001 0.000 0.192 299 E C 2.432 178.980 176.600 -0.085 0.000 0.984 299 E CA 0.940 57.294 56.400 -0.076 0.000 0.806 299 E CB -0.326 29.355 29.700 -0.032 0.000 0.750 299 E HN 0.647 nan 8.360 nan 0.000 0.458 300 A N 1.032 123.802 122.820 -0.084 0.000 1.902 300 A HA -0.137 4.183 4.320 0.001 0.000 0.217 300 A C 2.491 180.013 177.584 -0.104 0.000 1.181 300 A CA 1.178 53.174 52.037 -0.068 0.000 0.623 300 A CB -0.546 18.440 19.000 -0.023 0.000 0.818 300 A HN 0.109 nan 8.150 nan 0.000 0.443 301 V N -0.076 119.708 119.914 -0.217 0.000 2.379 301 V HA -0.191 3.929 4.120 0.001 0.000 0.245 301 V C 2.306 178.363 176.094 -0.062 0.000 1.044 301 V CA 2.131 64.329 62.300 -0.170 0.000 1.036 301 V CB -0.591 31.000 31.823 -0.386 0.000 0.664 301 V HN 0.508 nan 8.190 nan 0.000 0.453 302 K N 0.296 120.628 120.400 -0.113 0.000 2.365 302 K HA 0.013 4.334 4.320 0.001 0.000 0.199 302 K C 2.162 178.726 176.600 -0.060 0.000 1.045 302 K CA 1.034 57.282 56.287 -0.065 0.000 0.962 302 K CB -0.255 32.188 32.500 -0.095 0.000 0.759 302 K HN 0.470 nan 8.250 nan 0.000 0.469 303 A N 1.016 123.794 122.820 -0.069 0.000 2.019 303 A HA -0.177 4.144 4.320 0.001 0.000 0.219 303 A C 1.919 179.439 177.584 -0.107 0.000 1.164 303 A CA 1.566 53.559 52.037 -0.072 0.000 0.644 303 A CB -0.107 18.858 19.000 -0.058 0.000 0.805 303 A HN 0.156 nan 8.150 nan 0.000 0.449 304 E N -1.951 118.171 120.200 -0.130 0.000 2.162 304 E HA 0.134 4.484 4.350 0.001 0.000 0.193 304 E C -0.639 175.628 176.600 -0.555 0.000 0.953 304 E CA 0.616 56.833 56.400 -0.306 0.000 0.849 304 E CB 0.125 29.688 29.700 -0.229 0.000 0.810 304 E HN 0.559 nan 8.360 nan 0.000 0.470 305 Y N 0.620 120.892 120.300 -0.046 0.000 2.748 305 Y HA 0.275 4.825 4.550 0.001 0.000 0.359 305 Y C -1.847 174.025 175.900 -0.047 0.000 1.030 305 Y CA -2.225 55.853 58.100 -0.036 0.000 1.169 305 Y CB 1.509 39.953 38.460 -0.027 0.000 1.127 305 Y HN 0.070 nan 8.280 nan 0.000 0.644 306 P HA -0.216 nan 4.420 nan 0.000 0.217 306 P C 0.337 177.648 177.300 0.018 0.000 1.151 306 P CA 1.767 64.870 63.100 0.004 0.000 0.849 306 P CB 0.566 32.257 31.700 -0.014 0.000 0.787 307 D N -1.243 119.191 120.400 0.058 0.000 2.328 307 D HA 0.018 4.659 4.640 0.001 0.000 0.221 307 D C 0.805 177.138 176.300 0.055 0.000 1.072 307 D CA 0.236 54.268 54.000 0.052 0.000 0.850 307 D CB -0.240 40.607 40.800 0.078 0.000 0.922 307 D HN 0.188 nan 8.370 nan 0.000 0.516 308 Q N 1.159 120.997 119.800 0.064 0.000 2.262 308 Q HA 0.093 4.433 4.340 0.001 0.000 0.272 308 Q C -0.181 175.812 176.000 -0.011 0.000 1.076 308 Q CA 0.299 56.127 55.803 0.041 0.000 0.905 308 Q CB 0.325 29.084 28.738 0.035 0.000 1.182 308 Q HN 0.090 nan 8.270 nan 0.000 0.390 309 M N 4.147 123.752 119.600 0.009 0.000 2.255 309 M HA 0.343 4.823 4.480 0.001 0.000 0.336 309 M C -0.495 175.831 176.300 0.043 0.000 1.135 309 M CA -0.167 55.122 55.300 -0.019 0.000 1.145 309 M CB 0.670 33.249 32.600 -0.035 0.000 1.473 309 M HN 0.507 nan 8.290 nan 0.000 0.462 310 L N 0.898 122.135 121.223 0.023 0.000 2.309 310 L HA 0.920 5.260 4.340 0.001 0.000 0.261 310 L C -0.541 176.550 176.870 0.368 0.000 1.021 310 L CA -0.978 53.956 54.840 0.157 0.000 0.823 310 L CB 2.008 43.975 42.059 -0.155 0.000 1.366 310 L HN 0.764 nan 8.230 nan 0.000 0.423 311 A N 0.687 123.834 122.820 0.545 0.000 2.380 311 A HA 0.782 5.103 4.320 0.001 0.000 0.315 311 A C -1.998 175.842 177.584 0.427 0.000 1.101 311 A CA -0.390 51.960 52.037 0.522 0.000 0.771 311 A CB 1.541 20.839 19.000 0.498 0.000 1.287 311 A HN 0.609 nan 8.150 nan 0.000 0.436 312 Y N 1.384 121.645 120.300 -0.066 0.000 2.396 312 Y HA 0.498 5.048 4.550 0.001 0.000 0.332 312 Y C -0.677 174.625 175.900 -0.997 0.000 1.034 312 Y CA -0.855 56.975 58.100 -0.449 0.000 1.057 312 Y CB 1.728 39.874 38.460 -0.523 0.000 1.220 312 Y HN 0.758 nan 8.280 nan 0.000 0.440 313 N N 4.214 122.072 118.700 -1.404 0.000 2.426 313 N HA 0.307 5.047 4.740 0.001 0.000 0.275 313 N C -1.521 173.595 175.510 -0.656 0.000 1.019 313 N CA -0.220 51.944 53.050 -1.477 0.000 0.941 313 N CB 0.702 38.552 38.487 -1.062 0.000 1.123 313 N HN 0.611 nan 8.380 nan 0.000 0.486 314 C N 2.789 121.898 119.300 -0.318 0.000 2.322 314 C HA 0.295 4.756 4.460 0.001 0.000 0.343 314 C C 0.921 175.995 174.990 0.140 0.000 1.190 314 C CA -0.852 58.252 59.018 0.143 0.000 1.704 314 C CB -1.053 26.766 27.740 0.131 0.000 2.293 314 C HN 0.765 nan 8.230 nan 0.000 0.523 315 S N 5.667 121.454 115.700 0.145 0.000 2.737 315 S HA 0.001 4.471 4.470 0.001 0.000 0.315 315 S C -0.408 174.372 174.600 0.299 0.000 1.236 315 S CA -0.423 57.834 58.200 0.095 0.000 1.093 315 S CB 0.512 63.662 63.200 -0.083 0.000 0.832 315 S HN 0.709 nan 8.310 nan 0.000 0.507 316 P HA -0.007 nan 4.420 nan 0.000 0.227 316 P C 1.065 178.420 177.300 0.093 0.000 1.161 316 P CA 0.683 63.853 63.100 0.116 0.000 0.788 316 P CB -0.052 31.684 31.700 0.061 0.000 0.822 317 S N -1.594 114.165 115.700 0.097 0.000 2.486 317 S HA 0.041 4.511 4.470 0.001 0.000 0.220 317 S C 0.629 175.274 174.600 0.075 0.000 1.011 317 S CA -0.517 57.728 58.200 0.074 0.000 0.921 317 S CB -1.232 62.002 63.200 0.056 0.000 0.785 317 S HN -0.034 nan 8.310 nan 0.000 0.517 318 F N 4.142 124.015 119.950 -0.128 0.000 2.578 318 F HA 0.225 4.752 4.527 0.000 0.000 0.376 318 F C 0.558 176.217 175.800 -0.236 0.000 1.085 318 F CA -0.815 57.003 58.000 -0.303 0.000 1.260 318 F CB 0.004 38.593 39.000 -0.685 0.000 1.095 318 F HN 0.177 nan 8.300 nan 0.000 0.573 319 N N 5.838 124.134 118.700 -0.673 0.000 2.549 319 N HA 0.014 4.754 4.740 0.001 0.000 0.267 319 N C 0.347 175.465 175.510 -0.653 0.000 1.182 319 N CA -0.407 52.363 53.050 -0.467 0.000 1.019 319 N CB 0.227 38.480 38.487 -0.390 0.000 1.380 319 N HN 0.699 nan 8.380 nan 0.000 0.505 320 W N 2.296 123.391 121.300 -0.342 0.000 2.332 320 W HA -0.177 4.483 4.660 0.000 0.000 0.321 320 W C 2.343 178.754 176.519 -0.179 0.000 1.219 320 W CA 0.841 58.090 57.345 -0.161 0.000 1.277 320 W CB -0.217 29.208 29.460 -0.059 0.000 1.161 320 W HN 0.451 nan 8.180 nan 0.000 0.476 321 K N 1.107 121.537 120.400 0.051 0.000 2.280 321 K HA -0.212 4.108 4.320 0.001 0.000 0.202 321 K C 2.038 178.551 176.600 -0.144 0.000 1.047 321 K CA 1.531 57.800 56.287 -0.030 0.000 0.942 321 K CB -0.248 32.226 32.500 -0.043 0.000 0.739 321 K HN 0.070 nan 8.250 nan 0.000 0.457 322 K N -0.528 119.690 120.400 -0.304 0.000 2.155 322 K HA -0.132 4.188 4.320 0.001 0.000 0.203 322 K C 1.308 177.562 176.600 -0.576 0.000 1.052 322 K CA 1.200 57.196 56.287 -0.486 0.000 0.948 322 K CB 0.103 32.173 32.500 -0.716 0.000 0.728 322 K HN 0.342 nan 8.250 nan 0.000 0.448 323 H N -0.903 118.030 119.070 -0.229 0.000 2.750 323 H HA 0.248 4.804 4.556 0.000 0.000 0.263 323 H C 0.150 175.475 175.328 -0.006 0.000 0.964 323 H CA 0.192 56.161 56.048 -0.132 0.000 1.205 323 H CB 0.655 30.304 29.762 -0.190 0.000 1.454 323 H HN 0.060 nan 8.280 nan 0.000 0.503 324 L N 1.589 122.876 121.223 0.106 0.000 2.354 324 L HA 0.249 4.589 4.340 0.001 0.000 0.264 324 L C -0.436 176.482 176.870 0.080 0.000 1.008 324 L CA -1.349 53.568 54.840 0.128 0.000 0.819 324 L CB 2.275 44.453 42.059 0.199 0.000 1.339 324 L HN 0.049 nan 8.230 nan 0.000 0.420 325 D N -1.461 118.982 120.400 0.071 0.000 2.354 325 D HA 0.106 4.746 4.640 0.001 0.000 0.247 325 D C 0.216 176.548 176.300 0.054 0.000 1.138 325 D CA -0.543 53.484 54.000 0.045 0.000 0.958 325 D CB 0.815 41.636 40.800 0.035 0.000 1.144 325 D HN 0.361 nan 8.370 nan 0.000 0.458 326 D N 0.084 120.502 120.400 0.030 0.000 2.182 326 D HA -0.164 4.476 4.640 0.001 0.000 0.201 326 D C 1.970 178.290 176.300 0.033 0.000 0.986 326 D CA 1.685 55.699 54.000 0.024 0.000 0.847 326 D CB -0.435 40.368 40.800 0.005 0.000 0.942 326 D HN 0.551 nan 8.370 nan 0.000 0.467 327 A N 0.294 123.135 122.820 0.035 0.000 1.898 327 A HA -0.136 4.184 4.320 0.001 0.000 0.216 327 A C 2.379 180.000 177.584 0.061 0.000 1.181 327 A CA 1.879 53.939 52.037 0.038 0.000 0.620 327 A CB -0.802 18.215 19.000 0.030 0.000 0.819 327 A HN 0.194 nan 8.150 nan 0.000 0.442 328 T N 0.269 114.874 114.554 0.085 0.000 2.821 328 T HA -0.055 4.296 4.350 0.001 0.000 0.267 328 T C 1.751 176.568 174.700 0.195 0.000 1.046 328 T CA 1.443 63.625 62.100 0.136 0.000 1.139 328 T CB -0.378 68.579 68.868 0.148 0.000 0.871 328 T HN 0.417 nan 8.240 nan 0.000 0.454 329 I N 1.258 121.917 120.570 0.147 0.000 2.252 329 I HA -0.133 4.037 4.170 0.001 0.000 0.245 329 I C 2.846 179.001 176.117 0.064 0.000 1.102 329 I CA 1.008 62.375 61.300 0.112 0.000 1.385 329 I CB -0.377 37.657 38.000 0.056 0.000 1.064 329 I HN 0.176 nan 8.210 nan 0.000 0.414 330 A N 1.419 124.268 122.820 0.048 0.000 1.969 330 A HA -0.212 4.109 4.320 0.001 0.000 0.218 330 A C 2.251 179.864 177.584 0.048 0.000 1.169 330 A CA 1.866 53.922 52.037 0.030 0.000 0.635 330 A CB -0.445 18.568 19.000 0.021 0.000 0.810 330 A HN 0.567 nan 8.150 nan 0.000 0.445 331 K N -2.425 118.011 120.400 0.060 0.000 2.367 331 K HA 0.164 4.484 4.320 0.001 0.000 0.194 331 K C 1.501 178.085 176.600 -0.026 0.000 1.027 331 K CA 0.145 56.443 56.287 0.019 0.000 1.075 331 K CB -0.317 32.186 32.500 0.004 0.000 0.845 331 K HN 0.155 nan 8.250 nan 0.000 0.529 332 F N 3.262 123.147 119.950 -0.108 0.000 2.032 332 F HA -0.304 4.224 4.527 0.001 0.000 0.297 332 F C 2.379 177.986 175.800 -0.323 0.000 1.125 332 F CA 2.196 60.099 58.000 -0.162 0.000 1.202 332 F CB -0.193 38.772 39.000 -0.059 0.000 0.958 332 F HN 0.110 nan 8.300 nan 0.000 0.491 333 Q N -0.650 118.996 119.800 -0.257 0.000 2.119 333 Q HA -0.238 4.102 4.340 0.001 0.000 0.201 333 Q C 2.192 177.510 176.000 -1.137 0.000 0.972 333 Q CA 1.551 56.968 55.803 -0.642 0.000 0.847 333 Q CB -0.326 28.202 28.738 -0.350 0.000 0.903 333 Q HN 0.193 nan 8.270 nan 0.000 0.433 334 K N 1.722 121.638 120.400 -0.806 0.000 2.032 334 K HA -0.221 4.099 4.320 0.001 0.000 0.209 334 K C 1.711 178.002 176.600 -0.516 0.000 1.048 334 K CA 1.819 57.689 56.287 -0.695 0.000 0.927 334 K CB -0.253 32.160 32.500 -0.145 0.000 0.712 334 K HN 0.070 nan 8.250 nan 0.000 0.441 335 E N -0.004 119.942 120.200 -0.424 0.000 2.051 335 E HA -0.097 4.253 4.350 0.001 0.000 0.192 335 E C 1.997 178.355 176.600 -0.403 0.000 0.991 335 E CA 1.466 57.656 56.400 -0.350 0.000 0.799 335 E CB -0.208 29.286 29.700 -0.343 0.000 0.748 335 E HN 0.326 nan 8.360 nan 0.000 0.449 336 L N -0.184 120.676 121.223 -0.604 0.000 2.046 336 L HA -0.172 4.168 4.340 0.001 0.000 0.208 336 L C 2.489 179.218 176.870 -0.234 0.000 1.077 336 L CA 1.052 55.598 54.840 -0.490 0.000 0.747 336 L CB -0.539 40.988 42.059 -0.886 0.000 0.896 336 L HN 0.225 nan 8.230 nan 0.000 0.432 337 A N 0.033 122.562 122.820 -0.484 0.000 1.978 337 A HA -0.187 4.134 4.320 0.001 0.000 0.220 337 A C 2.470 179.982 177.584 -0.120 0.000 1.170 337 A CA 1.727 53.585 52.037 -0.297 0.000 0.636 337 A CB -0.616 18.136 19.000 -0.414 0.000 0.810 337 A HN 0.421 nan 8.150 nan 0.000 0.448 338 A N -0.946 121.787 122.820 -0.145 0.000 2.067 338 A HA 0.049 4.369 4.320 0.001 0.000 0.219 338 A C 2.043 179.580 177.584 -0.078 0.000 1.158 338 A CA 1.428 53.414 52.037 -0.086 0.000 0.661 338 A CB -0.459 18.487 19.000 -0.091 0.000 0.801 338 A HN 0.533 nan 8.150 nan 0.000 0.452 339 M N -1.587 117.971 119.600 -0.070 0.000 2.556 339 M HA 0.178 4.658 4.480 0.001 0.000 0.245 339 M C 1.318 177.491 176.300 -0.212 0.000 1.128 339 M CA 0.893 56.148 55.300 -0.076 0.000 1.069 339 M CB 0.402 33.040 32.600 0.064 0.000 1.469 339 M HN 0.592 nan 8.290 nan 0.000 0.494 340 G N 0.166 108.856 108.800 -0.183 0.000 2.184 340 G HA2 -0.209 3.751 3.960 0.001 0.000 0.206 340 G HA3 -0.209 3.751 3.960 0.001 0.000 0.206 340 G C -0.205 174.524 174.900 -0.286 0.000 0.995 340 G CA -0.762 44.194 45.100 -0.241 0.000 0.651 340 G HN 0.344 nan 8.290 nan 0.000 0.511 341 F N 1.867 121.791 119.950 -0.044 0.000 2.566 341 F HA 0.453 4.980 4.527 0.001 0.000 0.349 341 F C 1.575 177.379 175.800 0.007 0.000 1.245 341 F CA -0.446 57.556 58.000 0.004 0.000 1.169 341 F CB 1.044 39.997 39.000 -0.078 0.000 1.470 341 F HN -0.171 nan 8.300 nan 0.000 0.634 342 K N 1.865 122.375 120.400 0.183 0.000 2.365 342 K HA 0.025 4.346 4.320 0.001 0.000 0.197 342 K C -0.093 176.708 176.600 0.335 0.000 1.042 342 K CA 0.467 56.877 56.287 0.206 0.000 0.987 342 K CB 0.028 32.568 32.500 0.068 0.000 0.779 342 K HN 0.375 nan 8.250 nan 0.000 0.484 343 F N 1.910 121.993 119.950 0.222 0.000 2.460 343 F HA 0.283 4.810 4.527 0.000 0.000 0.341 343 F C -0.912 175.077 175.800 0.315 0.000 1.130 343 F CA -0.747 57.401 58.000 0.246 0.000 0.962 343 F CB 1.104 40.213 39.000 0.181 0.000 1.171 343 F HN -0.173 nan 8.300 nan 0.000 0.436 344 Q N 6.607 126.217 119.800 -0.317 0.000 2.375 344 Q HA 0.651 4.991 4.340 0.001 0.000 0.271 344 Q C -1.552 174.273 176.000 -0.291 0.000 1.074 344 Q CA -0.889 54.789 55.803 -0.207 0.000 0.808 344 Q CB 3.137 31.826 28.738 -0.081 0.000 1.327 344 Q HN 0.621 nan 8.270 nan 0.000 0.441 345 F N -1.370 118.288 119.950 -0.487 0.000 2.711 345 F HA 0.676 5.203 4.527 0.000 0.000 0.313 345 F C -1.498 174.129 175.800 -0.288 0.000 1.141 345 F CA -1.390 56.346 58.000 -0.439 0.000 0.941 345 F CB 1.033 39.639 39.000 -0.656 0.000 1.349 345 F HN 0.335 nan 8.300 nan 0.000 0.464 346 I N 2.094 122.622 120.570 -0.070 0.000 2.420 346 I HA 0.196 4.367 4.170 0.001 0.000 0.282 346 I C 0.948 177.123 176.117 0.097 0.000 1.019 346 I CA -0.453 60.804 61.300 -0.071 0.000 1.130 346 I CB 2.009 39.992 38.000 -0.029 0.000 1.262 346 I HN 0.950 nan 8.210 nan 0.000 0.454 347 T N 3.846 118.451 114.554 0.084 0.000 2.635 347 T HA -0.172 4.178 4.350 0.001 0.000 0.267 347 T C 1.165 176.049 174.700 0.307 0.000 1.040 347 T CA 1.310 63.602 62.100 0.320 0.000 1.156 347 T CB -0.223 68.819 68.868 0.290 0.000 0.863 347 T HN 0.528 nan 8.240 nan 0.000 0.430 348 L N 0.873 122.182 121.223 0.142 0.000 2.728 348 L HA 0.529 4.869 4.340 0.001 0.000 0.235 348 L C 2.701 179.757 176.870 0.310 0.000 1.197 348 L CA 0.000 54.929 54.840 0.148 0.000 0.992 348 L CB -0.652 41.325 42.059 -0.136 0.000 1.263 348 L HN 0.309 nan 8.230 nan 0.000 0.484 349 A N 1.189 124.160 122.820 0.253 0.000 1.892 349 A HA -0.177 4.143 4.320 0.001 0.000 0.218 349 A C 2.369 180.096 177.584 0.239 0.000 1.188 349 A CA 2.167 54.336 52.037 0.220 0.000 0.631 349 A CB -0.903 18.192 19.000 0.158 0.000 0.822 349 A HN 0.475 nan 8.150 nan 0.000 0.447 350 G N -1.465 107.480 108.800 0.242 0.000 2.418 350 G HA2 -0.199 3.761 3.960 0.001 0.000 0.217 350 G HA3 -0.199 3.761 3.960 0.001 0.000 0.217 350 G C 1.471 176.508 174.900 0.228 0.000 1.158 350 G CA 1.116 46.345 45.100 0.214 0.000 0.771 350 G HN 0.546 nan 8.290 nan 0.000 0.545 351 F N 1.191 121.208 119.950 0.112 0.000 2.095 351 F HA -0.142 4.386 4.527 0.000 0.000 0.298 351 F C 2.669 178.465 175.800 -0.006 0.000 1.104 351 F CA 2.059 60.093 58.000 0.058 0.000 1.232 351 F CB -0.253 38.764 39.000 0.028 0.000 0.987 351 F HN 0.189 nan 8.300 nan 0.000 0.475 352 H N -0.148 118.997 119.070 0.125 0.000 2.326 352 H HA 0.011 4.567 4.556 0.001 0.000 0.301 352 H C 2.414 177.753 175.328 0.018 0.000 1.081 352 H CA 1.318 57.367 56.048 0.000 0.000 1.334 352 H CB -0.835 28.989 29.762 0.103 0.000 1.385 352 H HN 0.418 nan 8.280 nan 0.000 0.504 353 A N 1.316 124.242 122.820 0.177 0.000 1.877 353 A HA -0.139 4.182 4.320 0.001 0.000 0.216 353 A C 2.621 180.265 177.584 0.099 0.000 1.186 353 A CA 1.394 53.519 52.037 0.148 0.000 0.620 353 A CB -0.986 18.088 19.000 0.123 0.000 0.822 353 A HN 0.365 nan 8.150 nan 0.000 0.443 354 L N -0.256 120.993 121.223 0.044 0.000 2.017 354 L HA -0.214 4.126 4.340 0.001 0.000 0.208 354 L C 2.285 179.123 176.870 -0.053 0.000 1.073 354 L CA 1.945 56.786 54.840 0.003 0.000 0.745 354 L CB -0.441 41.622 42.059 0.007 0.000 0.894 354 L HN 0.417 nan 8.230 nan 0.000 0.432 355 N N -1.125 117.472 118.700 -0.171 0.000 2.142 355 N HA -0.251 4.489 4.740 0.001 0.000 0.186 355 N C 1.835 177.329 175.510 -0.027 0.000 1.023 355 N CA 1.750 54.686 53.050 -0.190 0.000 0.852 355 N CB -0.320 37.856 38.487 -0.519 0.000 0.998 355 N HN 0.423 nan 8.380 nan 0.000 0.424 356 Y N 2.454 122.726 120.300 -0.047 0.000 2.133 356 Y HA -0.204 4.347 4.550 0.000 0.000 0.287 356 Y C 2.802 178.753 175.900 0.085 0.000 1.134 356 Y CA 1.928 60.054 58.100 0.044 0.000 1.133 356 Y CB -0.689 37.792 38.460 0.035 0.000 0.987 356 Y HN 0.082 nan 8.280 nan 0.000 0.502 357 S N -0.267 115.364 115.700 -0.115 0.000 2.383 357 S HA -0.267 4.203 4.470 0.001 0.000 0.229 357 S C 2.006 176.500 174.600 -0.177 0.000 1.030 357 S CA 1.592 59.682 58.200 -0.183 0.000 1.002 357 S CB -0.721 62.471 63.200 -0.013 0.000 0.829 357 S HN 0.535 nan 8.310 nan 0.000 0.467 358 M N 0.997 120.540 119.600 -0.096 0.000 2.236 358 M HA 0.238 4.718 4.480 0.001 0.000 0.266 358 M C 1.675 177.929 176.300 -0.077 0.000 1.070 358 M CA 0.853 56.109 55.300 -0.073 0.000 1.137 358 M CB -1.059 31.520 32.600 -0.034 0.000 1.378 358 M HN 0.378 nan 8.290 nan 0.000 0.426 359 F N 0.659 120.508 119.950 -0.169 0.000 2.095 359 F HA -0.214 4.313 4.527 0.000 0.000 0.298 359 F C 1.909 177.632 175.800 -0.128 0.000 1.104 359 F CA 2.443 60.372 58.000 -0.119 0.000 1.232 359 F CB -0.703 38.226 39.000 -0.118 0.000 0.987 359 F HN 0.324 nan 8.300 nan 0.000 0.475 360 D N 0.070 120.309 120.400 -0.269 0.000 2.104 360 D HA -0.222 4.419 4.640 0.001 0.000 0.194 360 D C 2.151 178.339 176.300 -0.186 0.000 0.994 360 D CA 1.573 55.404 54.000 -0.282 0.000 0.830 360 D CB -0.330 40.193 40.800 -0.463 0.000 0.959 360 D HN 0.311 nan 8.370 nan 0.000 0.452 361 L N 0.360 121.481 121.223 -0.171 0.000 2.027 361 L HA 0.030 4.370 4.340 0.001 0.000 0.206 361 L C 2.174 179.000 176.870 -0.074 0.000 1.074 361 L CA 2.233 57.017 54.840 -0.094 0.000 0.745 361 L CB -1.020 40.986 42.059 -0.088 0.000 0.898 361 L HN 0.073 nan 8.230 nan 0.000 0.433 362 A N -1.422 121.319 122.820 -0.131 0.000 1.902 362 A HA -0.291 4.029 4.320 0.001 0.000 0.217 362 A C 2.315 179.833 177.584 -0.110 0.000 1.181 362 A CA 1.895 53.875 52.037 -0.095 0.000 0.623 362 A CB -1.255 17.672 19.000 -0.122 0.000 0.818 362 A HN 0.666 nan 8.150 nan 0.000 0.443 363 Y N 0.644 120.698 120.300 -0.410 0.000 2.145 363 Y HA -0.065 4.485 4.550 0.000 0.000 0.286 363 Y C 2.497 178.297 175.900 -0.166 0.000 1.145 363 Y CA 1.623 59.485 58.100 -0.395 0.000 1.148 363 Y CB -0.695 37.363 38.460 -0.670 0.000 0.981 363 Y HN 0.245 nan 8.280 nan 0.000 0.507 364 G N -1.187 107.635 108.800 0.036 0.000 2.418 364 G HA2 -0.359 3.601 3.960 0.001 0.000 0.217 364 G HA3 -0.359 3.601 3.960 0.001 0.000 0.217 364 G C 1.540 176.443 174.900 0.005 0.000 1.158 364 G CA 1.026 46.146 45.100 0.034 0.000 0.771 364 G HN 0.550 nan 8.290 nan 0.000 0.545 365 Y N 2.024 122.260 120.300 -0.106 0.000 2.181 365 Y HA -0.006 4.544 4.550 0.000 0.000 0.288 365 Y C 2.940 178.761 175.900 -0.131 0.000 1.146 365 Y CA 1.251 59.295 58.100 -0.092 0.000 1.164 365 Y CB -0.443 37.973 38.460 -0.074 0.000 0.982 365 Y HN 0.248 nan 8.280 nan 0.000 0.515 366 A N -0.087 122.663 122.820 -0.117 0.000 1.940 366 A HA -0.214 4.106 4.320 0.001 0.000 0.219 366 A C 2.057 179.476 177.584 -0.275 0.000 1.176 366 A CA 1.879 53.778 52.037 -0.230 0.000 0.631 366 A CB -0.450 18.405 19.000 -0.242 0.000 0.814 366 A HN 0.550 nan 8.150 nan 0.000 0.446 367 Q N -0.607 119.020 119.800 -0.289 0.000 2.061 367 Q HA -0.012 4.328 4.340 0.001 0.000 0.195 367 Q C 0.533 176.433 176.000 -0.165 0.000 0.967 367 Q CA 1.575 57.235 55.803 -0.238 0.000 0.829 367 Q CB -0.403 28.188 28.738 -0.245 0.000 0.900 367 Q HN 0.854 nan 8.270 nan 0.000 0.450 368 N N -0.296 118.322 118.700 -0.137 0.000 2.299 368 N HA 0.102 4.842 4.740 0.001 0.000 0.246 368 N C -0.492 174.957 175.510 -0.102 0.000 1.254 368 N CA -0.114 52.879 53.050 -0.096 0.000 0.879 368 N CB 1.027 39.490 38.487 -0.040 0.000 1.214 368 N HN -0.038 nan 8.380 nan 0.000 0.510 369 Q N -0.137 119.529 119.800 -0.222 0.000 2.174 369 Q HA -0.315 4.025 4.340 0.001 0.000 0.427 369 Q C 1.124 177.164 176.000 0.066 0.000 0.692 369 Q CA 1.839 57.461 55.803 -0.302 0.000 0.909 369 Q CB -0.900 27.656 28.738 -0.304 0.000 3.026 369 Q HN 0.155 nan 8.270 nan 0.000 0.891 370 M N -0.043 119.605 119.600 0.081 0.000 2.267 370 M HA -0.104 4.377 4.480 0.001 0.000 0.263 370 M C 1.953 178.348 176.300 0.158 0.000 1.063 370 M CA 1.985 57.390 55.300 0.174 0.000 1.090 370 M CB -1.258 31.411 32.600 0.116 0.000 1.392 370 M HN 0.434 nan 8.290 nan 0.000 0.422 371 S N 0.980 116.733 115.700 0.088 0.000 2.383 371 S HA -0.095 4.375 4.470 0.001 0.000 0.229 371 S C 2.113 176.752 174.600 0.066 0.000 1.030 371 S CA 1.341 59.577 58.200 0.061 0.000 1.002 371 S CB -0.341 62.877 63.200 0.029 0.000 0.829 371 S HN 0.613 nan 8.310 nan 0.000 0.467 372 A N 0.442 123.322 122.820 0.100 0.000 1.898 372 A HA -0.083 4.237 4.320 0.001 0.000 0.216 372 A C 1.967 179.599 177.584 0.079 0.000 1.181 372 A CA 1.412 53.503 52.037 0.090 0.000 0.620 372 A CB -0.917 18.160 19.000 0.129 0.000 0.819 372 A HN 0.554 nan 8.150 nan 0.000 0.442 373 Y N 0.665 120.981 120.300 0.028 0.000 2.181 373 Y HA -0.158 4.392 4.550 0.001 0.000 0.288 373 Y C 2.323 178.188 175.900 -0.058 0.000 1.146 373 Y CA 1.704 59.782 58.100 -0.036 0.000 1.164 373 Y CB -0.364 38.075 38.460 -0.035 0.000 0.982 373 Y HN 0.058 nan 8.280 nan 0.000 0.515 374 V N 0.562 120.436 119.914 -0.067 0.000 2.392 374 V HA -0.315 3.806 4.120 0.001 0.000 0.249 374 V C 2.186 178.155 176.094 -0.208 0.000 1.059 374 V CA 2.276 64.490 62.300 -0.145 0.000 1.051 374 V CB -0.581 31.243 31.823 0.002 0.000 0.658 374 V HN 0.431 nan 8.190 nan 0.000 0.455 375 E N -0.386 119.728 120.200 -0.142 0.000 2.077 375 E HA -0.252 4.098 4.350 0.001 0.000 0.193 375 E C 2.115 178.594 176.600 -0.201 0.000 0.989 375 E CA 1.479 57.803 56.400 -0.126 0.000 0.800 375 E CB -0.184 29.477 29.700 -0.064 0.000 0.746 375 E HN 0.473 nan 8.360 nan 0.000 0.452 376 L N 1.064 122.115 121.223 -0.287 0.000 2.072 376 L HA -0.173 4.167 4.340 0.001 0.000 0.205 376 L C 2.336 178.935 176.870 -0.452 0.000 1.079 376 L CA 1.788 56.433 54.840 -0.325 0.000 0.752 376 L CB -0.472 41.387 42.059 -0.333 0.000 0.906 376 L HN 0.047 nan 8.230 nan 0.000 0.436 377 Q N -0.754 118.642 119.800 -0.672 0.000 2.096 377 Q HA -0.226 4.115 4.340 0.001 0.000 0.204 377 Q C 1.958 177.475 176.000 -0.805 0.000 0.982 377 Q CA 1.777 57.097 55.803 -0.804 0.000 0.850 377 Q CB -0.021 28.203 28.738 -0.856 0.000 0.901 377 Q HN 0.539 nan 8.270 nan 0.000 0.422 378 E N 0.424 120.349 120.200 -0.459 0.000 2.110 378 E HA -0.173 4.178 4.350 0.001 0.000 0.193 378 E C 2.022 178.536 176.600 -0.144 0.000 0.988 378 E CA 1.007 57.284 56.400 -0.204 0.000 0.804 378 E CB -0.107 29.553 29.700 -0.065 0.000 0.745 378 E HN 0.403 nan 8.360 nan 0.000 0.458 379 R N 0.615 121.004 120.500 -0.186 0.000 2.096 379 R HA -0.089 4.251 4.340 0.001 0.000 0.235 379 R C 2.281 178.479 176.300 -0.170 0.000 1.127 379 R CA 1.054 57.068 56.100 -0.143 0.000 0.968 379 R CB -0.110 30.100 30.300 -0.151 0.000 0.861 379 R HN 0.268 nan 8.270 nan 0.000 0.440 380 E N -0.125 119.928 120.200 -0.246 0.000 2.072 380 E HA -0.147 4.203 4.350 0.001 0.000 0.191 380 E C 1.690 178.341 176.600 0.085 0.000 0.985 380 E CA 0.964 57.253 56.400 -0.185 0.000 0.801 380 E CB -0.052 29.581 29.700 -0.112 0.000 0.750 380 E HN 0.186 nan 8.360 nan 0.000 0.452 381 F N 0.937 120.903 119.950 0.027 0.000 2.134 381 F HA -0.129 4.398 4.527 0.001 0.000 0.299 381 F C 2.421 178.243 175.800 0.037 0.000 1.097 381 F CA 0.945 58.975 58.000 0.050 0.000 1.264 381 F CB -1.136 37.878 39.000 0.024 0.000 1.001 381 F HN -0.001 nan 8.300 nan 0.000 0.479 382 A N -0.163 122.768 122.820 0.185 0.000 1.969 382 A HA 0.040 4.360 4.320 0.001 0.000 0.218 382 A C 2.376 180.002 177.584 0.070 0.000 1.169 382 A CA 1.486 53.581 52.037 0.098 0.000 0.635 382 A CB -1.133 17.893 19.000 0.043 0.000 0.810 382 A HN 0.263 nan 8.150 nan 0.000 0.445 383 A N -0.177 122.664 122.820 0.034 0.000 2.168 383 A HA -0.052 4.269 4.320 0.001 0.000 0.215 383 A C 1.701 179.379 177.584 0.157 0.000 1.152 383 A CA 1.192 53.238 52.037 0.014 0.000 0.716 383 A CB -0.442 18.427 19.000 -0.219 0.000 0.794 383 A HN 0.651 nan 8.150 nan 0.000 0.465 384 E N -0.278 120.056 120.200 0.223 0.000 2.204 384 E HA -0.222 4.128 4.350 0.001 0.000 0.195 384 E C 1.819 178.503 176.600 0.140 0.000 0.990 384 E CA 1.079 57.615 56.400 0.227 0.000 0.821 384 E CB -0.095 29.729 29.700 0.208 0.000 0.750 384 E HN 0.797 nan 8.360 nan 0.000 0.477 385 E N 0.919 121.182 120.200 0.106 0.000 2.153 385 E HA -0.166 4.184 4.350 0.001 0.000 0.194 385 E C 1.595 178.233 176.600 0.065 0.000 0.988 385 E CA 0.725 57.167 56.400 0.070 0.000 0.811 385 E CB 0.155 29.886 29.700 0.052 0.000 0.746 385 E HN 0.125 nan 8.360 nan 0.000 0.466 386 R N -1.427 119.118 120.500 0.075 0.000 2.310 386 R HA 0.096 4.436 4.340 0.001 0.000 0.202 386 R C 1.039 177.392 176.300 0.088 0.000 0.933 386 R CA 0.511 56.649 56.100 0.064 0.000 1.054 386 R CB 0.776 31.105 30.300 0.048 0.000 0.985 386 R HN 0.280 nan 8.270 nan 0.000 0.489 387 G N 0.112 108.983 108.800 0.118 0.000 2.201 387 G HA2 -0.314 3.647 3.960 0.001 0.000 0.212 387 G HA3 -0.314 3.647 3.960 0.001 0.000 0.212 387 G C -0.185 174.828 174.900 0.189 0.000 0.994 387 G CA -0.390 44.786 45.100 0.127 0.000 0.644 387 G HN 0.361 nan 8.290 nan 0.000 0.508 388 Y N 2.709 123.052 120.300 0.072 0.000 2.717 388 Y HA 0.347 4.897 4.550 0.000 0.000 0.330 388 Y C 1.774 177.731 175.900 0.096 0.000 1.217 388 Y CA 1.699 59.849 58.100 0.083 0.000 1.506 388 Y CB 1.091 39.594 38.460 0.072 0.000 1.268 388 Y HN 0.308 nan 8.280 nan 0.000 0.561 389 T N 0.966 115.320 114.554 -0.334 0.000 3.003 389 T HA 0.267 4.618 4.350 0.001 0.000 0.261 389 T C 1.527 175.982 174.700 -0.409 0.000 1.003 389 T CA 0.220 62.167 62.100 -0.254 0.000 0.917 389 T CB -0.054 68.761 68.868 -0.089 0.000 1.084 389 T HN 0.613 nan 8.240 nan 0.000 0.522 390 A N 2.367 124.643 122.820 -0.908 0.000 2.225 390 A HA 0.035 4.356 4.320 0.001 0.000 0.215 390 A C 2.462 179.954 177.584 -0.153 0.000 1.164 390 A CA 1.635 53.381 52.037 -0.485 0.000 0.710 390 A CB -1.318 17.420 19.000 -0.436 0.000 0.780 390 A HN 0.711 nan 8.150 nan 0.000 0.473 391 T N -1.941 112.566 114.554 -0.077 0.000 2.962 391 T HA -0.043 4.307 4.350 0.001 0.000 0.270 391 T C 0.916 175.734 174.700 0.196 0.000 1.088 391 T CA 1.121 63.326 62.100 0.174 0.000 1.127 391 T CB -0.300 68.770 68.868 0.337 0.000 0.883 391 T HN 0.439 nan 8.240 nan 0.000 0.493 392 K N 2.479 122.945 120.400 0.111 0.000 2.229 392 K HA 0.148 4.468 4.320 0.001 0.000 0.247 392 K C 1.274 177.931 176.600 0.094 0.000 1.117 392 K CA -0.425 55.936 56.287 0.124 0.000 1.036 392 K CB 0.210 32.739 32.500 0.048 0.000 1.654 392 K HN 0.522 nan 8.250 nan 0.000 0.405 393 H N 1.126 120.206 119.070 0.016 0.000 2.353 393 H HA -0.140 4.416 4.556 0.000 0.000 0.300 393 H C 0.993 176.323 175.328 0.004 0.000 1.090 393 H CA 1.198 57.250 56.048 0.007 0.000 1.327 393 H CB 0.228 30.007 29.762 0.028 0.000 1.383 393 H HN 0.408 nan 8.280 nan 0.000 0.508 394 Q N 1.043 120.476 119.800 -0.611 0.000 2.050 394 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 394 Q C 2.620 178.535 176.000 -0.143 0.000 0.980 394 Q CA 1.297 56.876 55.803 -0.372 0.000 0.840 394 Q CB -0.358 28.149 28.738 -0.385 0.000 0.898 394 Q HN 0.576 nan 8.270 nan 0.000 0.424 395 R N 0.989 121.424 120.500 -0.108 0.000 2.091 395 R HA -0.196 4.145 4.340 0.001 0.000 0.238 395 R C 1.981 178.253 176.300 -0.046 0.000 1.136 395 R CA 1.703 57.773 56.100 -0.049 0.000 0.959 395 R CB -0.066 30.212 30.300 -0.036 0.000 0.856 395 R HN 0.102 nan 8.270 nan 0.000 0.437 396 E N 0.262 120.429 120.200 -0.055 0.000 2.160 396 E HA -0.145 4.205 4.350 0.001 0.000 0.195 396 E C 1.525 178.092 176.600 -0.054 0.000 0.991 396 E CA 1.653 58.015 56.400 -0.063 0.000 0.810 396 E CB 0.100 29.768 29.700 -0.053 0.000 0.742 396 E HN 0.387 nan 8.360 nan 0.000 0.466 397 V N -3.718 116.179 119.914 -0.029 0.000 3.444 397 V HA 0.508 4.628 4.120 0.001 0.000 0.308 397 V C 1.160 177.280 176.094 0.044 0.000 1.371 397 V CA 0.391 62.686 62.300 -0.009 0.000 1.141 397 V CB -0.109 31.709 31.823 -0.010 0.000 1.037 397 V HN 0.276 nan 8.190 nan 0.000 0.433 398 G N -0.177 108.660 108.800 0.062 0.000 2.141 398 G HA2 -0.167 3.794 3.960 0.001 0.000 0.231 398 G HA3 -0.167 3.794 3.960 0.001 0.000 0.231 398 G C 0.986 176.062 174.900 0.294 0.000 0.984 398 G CA 0.299 45.520 45.100 0.202 0.000 0.660 398 G HN 1.347 nan 8.290 nan 0.000 0.525 399 A N 0.105 123.006 122.820 0.135 0.000 1.940 399 A HA 0.256 4.576 4.320 0.001 0.000 0.219 399 A C 2.699 180.358 177.584 0.124 0.000 1.176 399 A CA 2.438 54.542 52.037 0.113 0.000 0.631 399 A CB -0.772 18.230 19.000 0.003 0.000 0.814 399 A HN 1.624 nan 8.150 nan 0.000 0.446 400 G N -2.284 106.572 108.800 0.093 0.000 2.421 400 G HA2 -0.160 3.800 3.960 0.001 0.000 0.217 400 G HA3 -0.160 3.800 3.960 0.001 0.000 0.217 400 G C 1.500 176.439 174.900 0.065 0.000 1.143 400 G CA 1.091 46.227 45.100 0.060 0.000 0.784 400 G HN 0.563 nan 8.290 nan 0.000 0.541 401 Y N 0.683 120.968 120.300 -0.025 0.000 2.163 401 Y HA 0.039 4.589 4.550 0.000 0.000 0.288 401 Y C 2.259 178.035 175.900 -0.208 0.000 1.136 401 Y CA 1.191 59.209 58.100 -0.137 0.000 1.147 401 Y CB -0.243 38.100 38.460 -0.195 0.000 0.987 401 Y HN 0.158 nan 8.280 nan 0.000 0.509 402 F N 0.449 120.385 119.950 -0.023 0.000 2.259 402 F HA -0.147 4.380 4.527 0.001 0.000 0.298 402 F C 2.113 177.843 175.800 -0.116 0.000 1.088 402 F CA 1.490 59.430 58.000 -0.099 0.000 1.358 402 F CB -0.466 38.530 39.000 -0.007 0.000 1.040 402 F HN 0.048 nan 8.300 nan 0.000 0.505 403 D N -0.167 120.266 120.400 0.055 0.000 2.144 403 D HA -0.169 4.471 4.640 0.001 0.000 0.199 403 D C 2.322 178.579 176.300 -0.070 0.000 0.984 403 D CA 0.885 54.886 54.000 0.003 0.000 0.834 403 D CB -0.335 40.469 40.800 0.007 0.000 0.955 403 D HN 0.202 nan 8.370 nan 0.000 0.465 404 R N 0.455 120.868 120.500 -0.144 0.000 2.075 404 R HA -0.042 4.299 4.340 0.001 0.000 0.232 404 R C 2.383 178.544 176.300 -0.231 0.000 1.126 404 R CA 0.703 56.691 56.100 -0.186 0.000 0.963 404 R CB -0.259 29.902 30.300 -0.232 0.000 0.858 404 R HN 0.141 nan 8.270 nan 0.000 0.435 405 I N 0.988 121.349 120.570 -0.348 0.000 2.226 405 I HA -0.260 3.910 4.170 0.001 0.000 0.245 405 I C 2.573 178.609 176.117 -0.136 0.000 1.100 405 I CA 1.342 62.465 61.300 -0.294 0.000 1.374 405 I CB -0.374 37.403 38.000 -0.371 0.000 1.057 405 I HN 0.310 nan 8.210 nan 0.000 0.413 406 A N 0.160 122.931 122.820 -0.082 0.000 1.902 406 A HA -0.210 4.111 4.320 0.001 0.000 0.217 406 A C 2.369 179.928 177.584 -0.042 0.000 1.181 406 A CA 2.478 54.495 52.037 -0.033 0.000 0.623 406 A CB -1.046 17.952 19.000 -0.003 0.000 0.818 406 A HN 0.388 nan 8.150 nan 0.000 0.443 407 T N -0.499 114.021 114.554 -0.056 0.000 2.904 407 T HA -0.073 4.278 4.350 0.001 0.000 0.267 407 T C 1.955 176.624 174.700 -0.052 0.000 1.059 407 T CA 1.737 63.808 62.100 -0.048 0.000 1.137 407 T CB -0.378 68.461 68.868 -0.049 0.000 0.879 407 T HN 0.551 nan 8.240 nan 0.000 0.467 408 T N 1.708 116.217 114.554 -0.073 0.000 2.821 408 T HA -0.041 4.309 4.350 0.001 0.000 0.267 408 T C 2.129 176.798 174.700 -0.051 0.000 1.046 408 T CA 0.740 62.799 62.100 -0.069 0.000 1.139 408 T CB -0.373 68.437 68.868 -0.097 0.000 0.871 408 T HN 0.148 nan 8.240 nan 0.000 0.454 409 V N 1.294 121.179 119.914 -0.049 0.000 2.548 409 V HA -0.026 4.095 4.120 0.001 0.000 0.249 409 V C 1.051 177.131 176.094 -0.024 0.000 1.055 409 V CA 0.842 63.122 62.300 -0.033 0.000 1.065 409 V CB -0.270 31.537 31.823 -0.027 0.000 0.681 409 V HN 0.440 nan 8.190 nan 0.000 0.462 410 D N 0.902 121.287 120.400 -0.025 0.000 2.338 410 D HA 0.077 4.717 4.640 0.001 0.000 0.255 410 D C -1.329 174.960 176.300 -0.018 0.000 1.237 410 D CA -2.051 51.938 54.000 -0.018 0.000 0.883 410 D CB 1.735 42.525 40.800 -0.017 0.000 1.087 410 D HN 0.180 nan 8.370 nan 0.000 0.485 411 P HA -0.067 nan 4.420 nan 0.000 0.225 411 P C 0.170 177.463 177.300 -0.012 0.000 1.156 411 P CA 0.673 63.765 63.100 -0.014 0.000 0.787 411 P CB 0.286 31.979 31.700 -0.011 0.000 0.802 412 N N -0.537 118.156 118.700 -0.011 0.000 2.313 412 N HA 0.099 4.840 4.740 0.001 0.000 0.207 412 N C -0.457 175.046 175.510 -0.011 0.000 1.141 412 N CA -0.099 52.945 53.050 -0.010 0.000 0.830 412 N CB 0.173 38.655 38.487 -0.008 0.000 1.008 412 N HN -0.006 nan 8.380 nan 0.000 0.481 413 S N 0.174 115.865 115.700 -0.014 0.000 2.672 413 S HA 0.268 4.739 4.470 0.001 0.000 0.291 413 S C -0.338 174.251 174.600 -0.019 0.000 1.145 413 S CA -0.950 57.240 58.200 -0.016 0.000 1.013 413 S CB 1.669 64.859 63.200 -0.017 0.000 1.017 413 S HN 0.220 nan 8.310 nan 0.000 0.487 414 S N 1.676 117.366 115.700 -0.018 0.000 2.578 414 S HA 0.739 5.209 4.470 0.001 0.000 0.283 414 S C 0.149 174.735 174.600 -0.023 0.000 1.195 414 S CA -0.724 57.464 58.200 -0.019 0.000 1.050 414 S CB 0.927 64.118 63.200 -0.015 0.000 1.012 414 S HN 0.704 nan 8.310 nan 0.000 0.511 415 T N -0.337 114.201 114.554 -0.027 0.000 2.907 415 T HA 0.572 4.922 4.350 0.001 0.000 0.284 415 T C 0.301 174.987 174.700 -0.022 0.000 1.004 415 T CA -0.730 61.352 62.100 -0.031 0.000 1.063 415 T CB 0.692 69.535 68.868 -0.042 0.000 0.992 415 T HN 0.854 nan 8.240 nan 0.000 0.483 416 T N 0.342 114.884 114.554 -0.020 0.000 2.851 416 T HA 0.554 4.904 4.350 0.001 0.000 0.298 416 T C 0.610 175.303 174.700 -0.012 0.000 0.977 416 T CA -0.836 61.256 62.100 -0.013 0.000 1.126 416 T CB 0.339 69.201 68.868 -0.010 0.000 0.916 416 T HN 1.031 nan 8.240 nan 0.000 0.529 417 A N 4.436 127.251 122.820 -0.009 0.000 2.511 417 A HA 0.453 4.773 4.320 0.001 0.000 0.242 417 A C 0.740 178.323 177.584 -0.002 0.000 1.069 417 A CA -0.581 51.452 52.037 -0.006 0.000 0.763 417 A CB -0.232 18.766 19.000 -0.004 0.000 1.001 417 A HN 0.929 nan 8.150 nan 0.000 0.498 418 L N 0.000 121.223 121.223 -0.000 0.000 2.949 418 L HA 0.000 4.340 4.340 0.001 0.000 0.249 418 L CA 0.000 54.843 54.840 0.006 0.000 0.813 418 L CB 0.000 42.065 42.059 0.009 0.000 0.961 418 L HN 0.000 nan 8.230 nan 0.000 0.502