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 1k0u_1_G DATA FIRST_RESID 2 DATA SEQUENCE DKLPYKVADI GLAAWGRKAL DIAENEMPGL MRMREMYSAS KPLKGARIAG DATA SEQUENCE CLHMTVETAV LIETLVALGA EVRWSSCNIF STQDHAAAAI AKAGIPVFAW DATA SEQUENCE KGETDEEYLW CIEQTLHFKD GPLNMILDDG GDLTNLIHTK HPQLLSGIRG DATA SEQUENCE ISEETTTGVH NLYKMMANGI LKVPAINVND SVTKSKFDNL YGCRESLIDG DATA SEQUENCE IKRATDVMIA GKVAVVAGYG DVGKGCAQAL RGFGARVIIT EIDPINALQA DATA SEQUENCE AMEGYEVTTM DEACKEGNIF VTTTGCVDII LGRHFEQMKD DAIVCNIGHF DATA SEQUENCE DVEIDVKWLN ENAVEKVNIK PQVDRYLLKN GHRIILLAEG RLVNLGCAMG DATA SEQUENCE HPSFVMSNSF TNQVMAQIEL WTHPDKYPVG VHFLPKKLDE AVAEAHLGKL DATA SEQUENCE NVKLTKLTEK QAQYLGMPIN GPFKPDHYRY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.344 176.300 0.073 0.000 2.045 2 D CA 0.000 54.032 54.000 0.054 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 3 K N 0.140 120.606 120.400 0.111 0.000 2.772 3 K HA 0.544 4.862 4.320 -0.004 0.000 0.312 3 K C -0.546 176.159 176.600 0.176 0.000 0.981 3 K CA -0.447 55.935 56.287 0.158 0.000 1.289 3 K CB -0.538 32.107 32.500 0.242 0.000 1.516 3 K HN 0.337 nan 8.250 nan 0.000 0.674 4 L N 1.271 122.598 121.223 0.174 0.000 2.677 4 L HA -0.095 4.243 4.340 -0.004 0.000 0.320 4 L C -1.527 175.344 176.870 0.002 0.000 1.275 4 L CA 0.014 54.878 54.840 0.039 0.000 0.854 4 L CB -1.065 40.991 42.059 -0.005 0.000 1.086 4 L HN 0.535 nan 8.230 nan 0.000 0.533 5 P HA -0.099 nan 4.420 nan 0.000 0.222 5 P C -0.420 176.857 177.300 -0.039 0.000 1.147 5 P CA 1.747 64.810 63.100 -0.062 0.000 0.790 5 P CB -0.070 31.559 31.700 -0.119 0.000 0.780 6 Y N -3.020 117.037 120.300 -0.405 0.000 3.069 6 Y HA 0.557 5.105 4.550 -0.004 0.000 0.401 6 Y C -1.854 173.663 175.900 -0.637 0.000 1.245 6 Y CA -2.146 55.413 58.100 -0.901 0.000 1.142 6 Y CB -0.065 38.157 38.460 -0.398 0.000 1.904 6 Y HN -0.151 nan 8.280 nan 0.000 0.431 7 K N 0.583 120.853 120.400 -0.217 0.000 2.575 7 K HA 0.739 5.057 4.320 -0.004 0.000 0.255 7 K C -1.813 174.950 176.600 0.273 0.000 0.953 7 K CA -0.091 56.227 56.287 0.051 0.000 0.840 7 K CB 2.093 34.652 32.500 0.100 0.000 1.303 7 K HN 1.558 nan 8.250 nan 0.000 0.438 8 V N -1.498 118.562 119.914 0.242 0.000 3.112 8 V HA 0.868 4.986 4.120 -0.004 0.000 0.310 8 V C 0.685 176.847 176.094 0.113 0.000 1.364 8 V CA -0.376 62.093 62.300 0.282 0.000 1.058 8 V CB 1.171 33.125 31.823 0.218 0.000 1.079 8 V HN 0.830 nan 8.190 nan 0.000 0.463 9 A N -0.602 122.313 122.820 0.159 0.000 1.898 9 A HA 0.267 4.584 4.320 -0.004 0.000 0.214 9 A C 0.729 178.338 177.584 0.041 0.000 1.183 9 A CA 1.949 54.007 52.037 0.034 0.000 0.622 9 A CB -0.422 18.662 19.000 0.139 0.000 0.824 9 A HN 0.979 nan 8.150 nan 0.000 0.444 10 D N -1.848 118.610 120.400 0.097 0.000 2.616 10 D HA 0.339 4.977 4.640 -0.004 0.000 0.238 10 D C -0.170 176.189 176.300 0.099 0.000 1.354 10 D CA -0.510 53.543 54.000 0.088 0.000 0.970 10 D CB 1.306 42.166 40.800 0.100 0.000 1.369 10 D HN -0.045 nan 8.370 nan 0.000 0.585 11 I N 2.543 123.167 120.570 0.090 0.000 2.928 11 I HA 0.133 4.301 4.170 -0.004 0.000 0.266 11 I C 2.117 178.278 176.117 0.073 0.000 1.234 11 I CA 0.853 62.199 61.300 0.076 0.000 1.483 11 I CB 0.064 38.128 38.000 0.106 0.000 1.097 11 I HN 0.574 nan 8.210 nan 0.000 0.455 12 G N -0.064 108.783 108.800 0.079 0.000 2.625 12 G HA2 -0.147 3.810 3.960 -0.004 0.000 0.214 12 G HA3 -0.147 3.810 3.960 -0.004 0.000 0.214 12 G C 1.290 176.260 174.900 0.116 0.000 1.132 12 G CA 0.175 45.322 45.100 0.078 0.000 0.782 12 G HN 0.294 nan 8.290 nan 0.000 0.538 13 L N 0.616 121.930 121.223 0.151 0.000 2.592 13 L HA 0.409 4.746 4.340 -0.004 0.000 0.227 13 L C 2.739 179.741 176.870 0.220 0.000 1.127 13 L CA 0.334 55.325 54.840 0.252 0.000 0.884 13 L CB -0.362 41.875 42.059 0.297 0.000 1.065 13 L HN 0.230 nan 8.230 nan 0.000 0.457 14 A N -0.128 122.761 122.820 0.116 0.000 1.902 14 A HA -0.166 4.152 4.320 -0.004 0.000 0.217 14 A C 2.520 180.152 177.584 0.080 0.000 1.181 14 A CA 1.661 53.730 52.037 0.053 0.000 0.623 14 A CB -0.530 18.475 19.000 0.008 0.000 0.818 14 A HN 0.370 nan 8.150 nan 0.000 0.443 15 A N -1.425 121.468 122.820 0.121 0.000 1.908 15 A HA -0.173 4.144 4.320 -0.004 0.000 0.218 15 A C 1.984 179.694 177.584 0.210 0.000 1.181 15 A CA 1.791 53.907 52.037 0.131 0.000 0.627 15 A CB -0.804 18.266 19.000 0.117 0.000 0.818 15 A HN 0.901 nan 8.150 nan 0.000 0.445 16 W N 0.569 121.904 121.300 0.057 0.000 2.413 16 W HA 0.071 4.728 4.660 -0.004 0.000 0.315 16 W C 2.223 178.819 176.519 0.128 0.000 1.186 16 W CA 1.431 58.828 57.345 0.087 0.000 1.326 16 W CB -1.005 28.510 29.460 0.093 0.000 1.153 16 W HN 0.229 nan 8.180 nan 0.000 0.489 17 G N 0.757 109.576 108.800 0.032 0.000 2.503 17 G HA2 -0.378 3.580 3.960 -0.004 0.000 0.221 17 G HA3 -0.378 3.580 3.960 -0.004 0.000 0.221 17 G C 1.599 176.390 174.900 -0.182 0.000 1.131 17 G CA 1.509 46.449 45.100 -0.268 0.000 0.756 17 G HN 0.235 nan 8.290 nan 0.000 0.572 18 R N 0.899 121.364 120.500 -0.060 0.000 2.092 18 R HA 0.063 4.401 4.340 -0.004 0.000 0.231 18 R C 2.395 178.681 176.300 -0.023 0.000 1.119 18 R CA 1.494 57.566 56.100 -0.047 0.000 0.970 18 R CB -0.523 29.771 30.300 -0.010 0.000 0.864 18 R HN 0.370 nan 8.270 nan 0.000 0.440 19 K N -0.436 119.982 120.400 0.030 0.000 2.057 19 K HA -0.001 4.317 4.320 -0.004 0.000 0.206 19 K C 2.015 178.623 176.600 0.015 0.000 1.050 19 K CA 1.318 57.642 56.287 0.062 0.000 0.935 19 K CB -0.199 32.399 32.500 0.165 0.000 0.715 19 K HN 0.233 nan 8.250 nan 0.000 0.439 20 A N 1.108 123.889 122.820 -0.065 0.000 1.940 20 A HA -0.165 4.153 4.320 -0.004 0.000 0.219 20 A C 2.043 179.563 177.584 -0.107 0.000 1.176 20 A CA 1.371 53.333 52.037 -0.125 0.000 0.631 20 A CB -0.443 18.370 19.000 -0.312 0.000 0.814 20 A HN 0.108 nan 8.150 nan 0.000 0.446 21 L N 0.024 121.171 121.223 -0.126 0.000 2.072 21 L HA -0.135 4.203 4.340 -0.004 0.000 0.205 21 L C 2.051 178.888 176.870 -0.055 0.000 1.079 21 L CA 1.883 56.659 54.840 -0.106 0.000 0.752 21 L CB -0.616 41.370 42.059 -0.122 0.000 0.906 21 L HN 0.349 nan 8.230 nan 0.000 0.436 22 D N -0.170 120.209 120.400 -0.035 0.000 2.126 22 D HA -0.239 4.399 4.640 -0.004 0.000 0.190 22 D C 2.299 178.599 176.300 -0.000 0.000 1.001 22 D CA 1.737 55.730 54.000 -0.012 0.000 0.841 22 D CB -0.107 40.696 40.800 0.005 0.000 0.949 22 D HN 0.334 nan 8.370 nan 0.000 0.446 23 I N 1.109 121.684 120.570 0.009 0.000 2.315 23 I HA -0.214 3.954 4.170 -0.004 0.000 0.248 23 I C 2.581 178.710 176.117 0.020 0.000 1.117 23 I CA 0.696 62.009 61.300 0.022 0.000 1.404 23 I CB -0.225 37.798 38.000 0.038 0.000 1.071 23 I HN -0.084 nan 8.210 nan 0.000 0.419 24 A N 0.994 123.817 122.820 0.005 0.000 1.858 24 A HA -0.225 4.093 4.320 -0.004 0.000 0.216 24 A C 2.181 179.769 177.584 0.006 0.000 1.190 24 A CA 1.667 53.709 52.037 0.009 0.000 0.617 24 A CB -0.677 18.313 19.000 -0.016 0.000 0.827 24 A HN 0.441 nan 8.150 nan 0.000 0.443 25 E N -0.370 119.824 120.200 -0.011 0.000 2.171 25 E HA -0.247 4.100 4.350 -0.004 0.000 0.197 25 E C 1.688 178.282 176.600 -0.010 0.000 0.997 25 E CA 1.312 57.702 56.400 -0.016 0.000 0.810 25 E CB -0.399 29.286 29.700 -0.024 0.000 0.738 25 E HN 0.783 nan 8.360 nan 0.000 0.467 26 N N 0.332 119.034 118.700 0.004 0.000 2.515 26 N HA -0.104 4.634 4.740 -0.004 0.000 0.185 26 N C 1.159 176.687 175.510 0.031 0.000 1.109 26 N CA 0.205 53.263 53.050 0.013 0.000 0.903 26 N CB 0.330 38.828 38.487 0.019 0.000 0.969 26 N HN 0.068 nan 8.380 nan 0.000 0.450 27 E N -0.028 120.197 120.200 0.042 0.000 2.548 27 E HA 0.132 4.479 4.350 -0.004 0.000 0.206 27 E C -0.505 176.118 176.600 0.037 0.000 1.005 27 E CA 0.074 56.535 56.400 0.101 0.000 0.951 27 E CB 0.594 30.371 29.700 0.129 0.000 1.035 27 E HN 0.426 nan 8.360 nan 0.000 0.470 28 M N 0.337 119.902 119.600 -0.058 0.000 2.389 28 M HA 0.254 4.731 4.480 -0.004 0.000 0.206 28 M C -2.303 173.860 176.300 -0.229 0.000 0.976 28 M CA -1.637 53.557 55.300 -0.177 0.000 0.648 28 M CB 1.414 33.973 32.600 -0.069 0.000 1.474 28 M HN -0.253 nan 8.290 nan 0.000 0.398 29 P HA -0.155 nan 4.420 nan 0.000 0.216 29 P C 1.614 178.764 177.300 -0.249 0.000 1.150 29 P CA 1.688 64.630 63.100 -0.264 0.000 0.843 29 P CB 0.130 31.669 31.700 -0.269 0.000 0.787 30 G N -0.031 108.516 108.800 -0.421 0.000 2.480 30 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.216 30 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.216 30 G C 1.517 176.419 174.900 0.003 0.000 1.200 30 G CA 0.719 45.774 45.100 -0.074 0.000 0.782 30 G HN 0.231 nan 8.290 nan 0.000 0.554 31 L N -0.402 120.815 121.223 -0.011 0.000 2.046 31 L HA -0.066 4.272 4.340 -0.004 0.000 0.208 31 L C 2.970 179.846 176.870 0.009 0.000 1.077 31 L CA 0.739 55.593 54.840 0.023 0.000 0.747 31 L CB -0.306 41.768 42.059 0.024 0.000 0.896 31 L HN 0.138 nan 8.230 nan 0.000 0.432 32 M N -0.964 118.622 119.600 -0.022 0.000 2.296 32 M HA -0.139 4.338 4.480 -0.004 0.000 0.265 32 M C 2.241 178.541 176.300 0.001 0.000 1.064 32 M CA 1.407 56.697 55.300 -0.016 0.000 1.109 32 M CB -0.966 31.614 32.600 -0.034 0.000 1.396 32 M HN 0.017 nan 8.290 nan 0.000 0.430 33 R N -0.162 120.341 120.500 0.006 0.000 2.057 33 R HA 0.081 4.419 4.340 -0.004 0.000 0.229 33 R C 1.987 178.330 176.300 0.072 0.000 1.136 33 R CA 1.116 57.231 56.100 0.025 0.000 0.952 33 R CB -0.690 29.628 30.300 0.030 0.000 0.848 33 R HN 0.286 nan 8.270 nan 0.000 0.430 34 M N 0.639 120.328 119.600 0.148 0.000 2.260 34 M HA -0.168 4.310 4.480 -0.004 0.000 0.261 34 M C 1.878 178.364 176.300 0.309 0.000 1.066 34 M CA 1.490 56.991 55.300 0.335 0.000 1.082 34 M CB -0.713 32.026 32.600 0.231 0.000 1.388 34 M HN 0.090 nan 8.290 nan 0.000 0.419 35 R N 0.185 120.766 120.500 0.136 0.000 2.073 35 R HA -0.093 4.244 4.340 -0.004 0.000 0.229 35 R C 2.057 178.389 176.300 0.053 0.000 1.120 35 R CA 1.151 57.305 56.100 0.090 0.000 0.967 35 R CB -0.367 29.956 30.300 0.039 0.000 0.862 35 R HN 0.556 nan 8.270 nan 0.000 0.436 36 E N 1.110 121.318 120.200 0.014 0.000 2.031 36 E HA -0.178 4.170 4.350 -0.004 0.000 0.193 36 E C 2.056 178.610 176.600 -0.077 0.000 0.994 36 E CA 1.755 58.140 56.400 -0.025 0.000 0.800 36 E CB -0.117 29.564 29.700 -0.032 0.000 0.752 36 E HN 0.371 nan 8.360 nan 0.000 0.447 37 M N -1.165 118.327 119.600 -0.179 0.000 2.558 37 M HA 0.056 4.533 4.480 -0.004 0.000 0.255 37 M C 0.563 176.565 176.300 -0.496 0.000 1.113 37 M CA 1.223 56.293 55.300 -0.383 0.000 1.097 37 M CB 0.128 32.379 32.600 -0.582 0.000 1.426 37 M HN 0.023 nan 8.290 nan 0.000 0.488 38 Y N -0.346 119.967 120.300 0.021 0.000 2.527 38 Y HA 0.392 4.940 4.550 -0.004 0.000 0.247 38 Y C 2.312 178.224 175.900 0.019 0.000 1.138 38 Y CA -0.357 57.758 58.100 0.025 0.000 1.228 38 Y CB 0.090 38.568 38.460 0.029 0.000 1.252 38 Y HN 0.148 nan 8.280 nan 0.000 0.531 39 S N 0.425 116.192 115.700 0.113 0.000 2.356 39 S HA -0.202 4.266 4.470 -0.004 0.000 0.223 39 S C 2.281 176.919 174.600 0.064 0.000 1.032 39 S CA 1.646 59.891 58.200 0.074 0.000 1.005 39 S CB -0.205 63.017 63.200 0.038 0.000 0.867 39 S HN 0.553 nan 8.310 nan 0.000 0.449 40 A N 0.957 123.808 122.820 0.051 0.000 1.850 40 A HA 0.029 4.347 4.320 -0.004 0.000 0.212 40 A C 2.258 179.880 177.584 0.063 0.000 1.208 40 A CA 1.559 53.623 52.037 0.045 0.000 0.609 40 A CB -1.071 17.944 19.000 0.026 0.000 0.860 40 A HN 0.515 nan 8.150 nan 0.000 0.448 41 S N 0.466 116.214 115.700 0.081 0.000 2.392 41 S HA -0.188 4.279 4.470 -0.004 0.000 0.232 41 S C 0.646 175.314 174.600 0.113 0.000 1.041 41 S CA 1.312 59.574 58.200 0.104 0.000 1.026 41 S CB -0.397 62.895 63.200 0.153 0.000 0.845 41 S HN 0.510 nan 8.310 nan 0.000 0.465 42 K N -0.000 120.475 120.400 0.125 0.000 3.257 42 K HA -0.129 4.189 4.320 -0.004 0.000 0.270 42 K C -2.209 174.457 176.600 0.110 0.000 0.984 42 K CA 0.862 57.211 56.287 0.103 0.000 0.739 42 K CB -1.874 30.672 32.500 0.077 0.000 1.351 42 K HN 0.422 nan 8.250 nan 0.000 0.463 43 P HA -0.142 nan 4.420 nan 0.000 0.234 43 P C 1.034 178.441 177.300 0.178 0.000 1.162 43 P CA 0.877 64.041 63.100 0.107 0.000 0.759 43 P CB 0.164 31.885 31.700 0.036 0.000 0.813 44 L N -1.602 119.688 121.223 0.111 0.000 2.664 44 L HA 0.165 4.503 4.340 -0.004 0.000 0.233 44 L C 1.134 178.017 176.870 0.021 0.000 1.113 44 L CA -0.446 54.406 54.840 0.019 0.000 0.896 44 L CB -0.178 41.817 42.059 -0.105 0.000 1.163 44 L HN -0.114 nan 8.230 nan 0.000 0.497 45 K N 1.292 121.768 120.400 0.126 0.000 2.530 45 K HA 0.041 4.358 4.320 -0.004 0.000 0.280 45 K C 1.106 177.833 176.600 0.211 0.000 1.004 45 K CA 1.314 57.673 56.287 0.121 0.000 1.071 45 K CB 0.139 32.710 32.500 0.118 0.000 0.876 45 K HN 0.228 nan 8.250 nan 0.000 0.487 46 G N 1.618 110.482 108.800 0.108 0.000 2.179 46 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.260 46 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.260 46 G C 0.133 175.020 174.900 -0.023 0.000 0.977 46 G CA 0.168 45.360 45.100 0.153 0.000 0.641 46 G HN 1.030 nan 8.290 nan 0.000 0.533 47 A N 0.259 122.827 122.820 -0.420 0.000 2.301 47 A HA 0.785 5.103 4.320 -0.004 0.000 0.298 47 A C 0.630 177.869 177.584 -0.576 0.000 1.185 47 A CA -0.373 51.044 52.037 -1.034 0.000 0.830 47 A CB 0.490 18.654 19.000 -1.393 0.000 1.112 47 A HN 0.383 nan 8.150 nan 0.000 0.508 48 R N 2.922 123.036 120.500 -0.643 0.000 2.477 48 R HA 0.301 4.638 4.340 -0.004 0.000 0.285 48 R C -1.358 174.504 176.300 -0.731 0.000 1.415 48 R CA -0.234 55.425 56.100 -0.736 0.000 1.446 48 R CB 0.667 30.293 30.300 -1.124 0.000 1.110 48 R HN 0.688 nan 8.270 nan 0.000 0.590 49 I N 1.860 122.250 120.570 -0.301 0.000 2.396 49 I HA 0.135 4.303 4.170 -0.004 0.000 0.289 49 I C 0.601 176.742 176.117 0.039 0.000 1.056 49 I CA 0.122 61.321 61.300 -0.169 0.000 1.365 49 I CB 1.443 39.383 38.000 -0.101 0.000 1.407 49 I HN 0.427 nan 8.210 nan 0.000 0.509 50 A N 5.987 128.742 122.820 -0.108 0.000 2.444 50 A HA 0.666 4.983 4.320 -0.004 0.000 0.332 50 A C 0.384 177.657 177.584 -0.517 0.000 1.430 50 A CA -0.457 51.490 52.037 -0.150 0.000 0.975 50 A CB -0.141 18.777 19.000 -0.136 0.000 1.147 50 A HN 0.798 nan 8.150 nan 0.000 0.524 51 G N 0.212 108.429 108.800 -0.971 0.000 2.338 51 G HA2 0.438 4.396 3.960 -0.004 0.000 0.298 51 G HA3 0.438 4.396 3.960 -0.004 0.000 0.298 51 G C -0.453 173.306 174.900 -1.900 0.000 1.140 51 G CA -0.271 43.603 45.100 -2.043 0.000 0.860 51 G HN 0.835 nan 8.290 nan 0.000 0.470 52 C N 4.853 123.539 119.300 -1.023 0.000 2.409 52 C HA 0.774 5.231 4.460 -0.004 0.000 0.297 52 C C -0.422 174.464 174.990 -0.174 0.000 1.083 52 C CA -0.672 58.042 59.018 -0.506 0.000 1.515 52 C CB -1.826 25.727 27.740 -0.311 0.000 1.869 52 C HN 0.659 nan 8.230 nan 0.000 0.413 53 L N 5.636 126.959 121.223 0.166 0.000 2.472 53 L HA 0.526 4.864 4.340 -0.004 0.000 0.260 53 L C -0.246 176.810 176.870 0.310 0.000 0.963 53 L CA -0.396 54.617 54.840 0.290 0.000 0.829 53 L CB 1.613 44.032 42.059 0.600 0.000 1.348 53 L HN 0.600 nan 8.230 nan 0.000 0.408 54 H N 3.248 122.475 119.070 0.260 0.000 3.177 54 H HA -0.117 4.436 4.556 -0.004 0.000 0.313 54 H C -0.006 175.418 175.328 0.161 0.000 0.983 54 H CA 0.373 56.524 56.048 0.173 0.000 1.358 54 H CB 0.432 30.258 29.762 0.106 0.000 1.294 54 H HN 0.435 nan 8.280 nan 0.000 0.587 55 M N 4.035 123.766 119.600 0.219 0.000 3.176 55 M HA 0.093 4.571 4.480 -0.004 0.000 0.284 55 M C -0.394 175.928 176.300 0.038 0.000 1.392 55 M CA -0.253 55.102 55.300 0.091 0.000 1.520 55 M CB -0.578 32.086 32.600 0.107 0.000 1.100 55 M HN 0.622 nan 8.290 nan 0.000 0.555 56 T N -1.056 113.511 114.554 0.021 0.000 2.949 56 T HA 0.476 4.824 4.350 -0.004 0.000 0.287 56 T C 1.077 175.724 174.700 -0.088 0.000 1.034 56 T CA -1.016 61.080 62.100 -0.006 0.000 1.018 56 T CB 1.090 69.992 68.868 0.057 0.000 1.135 56 T HN 0.107 nan 8.240 nan 0.000 0.532 57 V N 1.067 120.908 119.914 -0.121 0.000 2.453 57 V HA -0.172 3.945 4.120 -0.004 0.000 0.252 57 V C 2.578 178.626 176.094 -0.075 0.000 1.068 57 V CA 2.158 64.359 62.300 -0.166 0.000 1.070 57 V CB -1.076 30.655 31.823 -0.154 0.000 0.664 57 V HN 0.863 nan 8.190 nan 0.000 0.461 58 E N -0.219 120.010 120.200 0.048 0.000 2.046 58 E HA -0.124 4.223 4.350 -0.004 0.000 0.190 58 E C 2.333 179.033 176.600 0.168 0.000 0.982 58 E CA 1.614 58.144 56.400 0.217 0.000 0.800 58 E CB -0.764 29.150 29.700 0.357 0.000 0.756 58 E HN 0.522 nan 8.360 nan 0.000 0.449 59 T N 0.687 115.268 114.554 0.045 0.000 2.803 59 T HA -0.191 4.156 4.350 -0.004 0.000 0.269 59 T C 1.863 176.161 174.700 -0.671 0.000 1.052 59 T CA 1.293 63.041 62.100 -0.588 0.000 1.136 59 T CB -0.341 68.321 68.868 -0.342 0.000 0.864 59 T HN 0.277 nan 8.240 nan 0.000 0.467 60 A N 0.892 123.466 122.820 -0.411 0.000 1.930 60 A HA -0.011 4.306 4.320 -0.004 0.000 0.217 60 A C 2.511 179.901 177.584 -0.323 0.000 1.175 60 A CA 1.146 52.954 52.037 -0.381 0.000 0.627 60 A CB -0.755 18.075 19.000 -0.283 0.000 0.815 60 A HN 0.393 nan 8.150 nan 0.000 0.443 61 V N -0.140 119.627 119.914 -0.245 0.000 2.759 61 V HA -0.177 3.941 4.120 -0.004 0.000 0.256 61 V C 2.399 178.354 176.094 -0.231 0.000 1.080 61 V CA 1.658 63.853 62.300 -0.175 0.000 1.101 61 V CB -0.747 31.029 31.823 -0.079 0.000 0.698 61 V HN 0.606 nan 8.190 nan 0.000 0.477 62 L N 0.158 121.134 121.223 -0.412 0.000 2.044 62 L HA -0.006 4.331 4.340 -0.004 0.000 0.205 62 L C 2.182 178.780 176.870 -0.454 0.000 1.075 62 L CA 1.739 56.268 54.840 -0.519 0.000 0.747 62 L CB -0.474 40.930 42.059 -1.091 0.000 0.903 62 L HN 0.177 nan 8.230 nan 0.000 0.435 63 I N 0.038 120.259 120.570 -0.582 0.000 2.208 63 I HA -0.273 3.894 4.170 -0.004 0.000 0.245 63 I C 2.210 178.186 176.117 -0.235 0.000 1.097 63 I CA 1.544 62.569 61.300 -0.459 0.000 1.363 63 I CB -0.484 37.213 38.000 -0.504 0.000 1.051 63 I HN 0.400 nan 8.210 nan 0.000 0.413 64 E N 0.012 120.082 120.200 -0.217 0.000 2.418 64 E HA -0.103 4.244 4.350 -0.004 0.000 0.197 64 E C 1.951 178.493 176.600 -0.097 0.000 1.026 64 E CA 1.111 57.431 56.400 -0.133 0.000 0.862 64 E CB -0.083 29.543 29.700 -0.123 0.000 0.799 64 E HN 0.522 nan 8.360 nan 0.000 0.518 65 T N 1.517 116.002 114.554 -0.115 0.000 2.852 65 T HA 0.007 4.355 4.350 -0.004 0.000 0.256 65 T C 2.089 176.757 174.700 -0.054 0.000 1.038 65 T CA 0.382 62.441 62.100 -0.067 0.000 1.141 65 T CB -0.098 68.730 68.868 -0.066 0.000 0.869 65 T HN 0.044 nan 8.240 nan 0.000 0.439 66 L N 0.943 122.119 121.223 -0.078 0.000 2.079 66 L HA -0.091 4.247 4.340 -0.004 0.000 0.210 66 L C 2.622 179.466 176.870 -0.043 0.000 1.081 66 L CA 0.854 55.660 54.840 -0.057 0.000 0.752 66 L CB -0.773 41.263 42.059 -0.038 0.000 0.896 66 L HN 0.114 nan 8.230 nan 0.000 0.433 67 V N -0.031 119.858 119.914 -0.041 0.000 2.358 67 V HA -0.276 3.842 4.120 -0.004 0.000 0.246 67 V C 2.708 178.794 176.094 -0.013 0.000 1.047 67 V CA 1.822 64.108 62.300 -0.024 0.000 1.035 67 V CB -0.704 31.101 31.823 -0.031 0.000 0.658 67 V HN 0.490 nan 8.190 nan 0.000 0.452 68 A N -0.553 122.259 122.820 -0.013 0.000 2.019 68 A HA -0.097 4.220 4.320 -0.004 0.000 0.219 68 A C 1.804 179.404 177.584 0.025 0.000 1.164 68 A CA 1.319 53.359 52.037 0.005 0.000 0.644 68 A CB -0.392 18.611 19.000 0.006 0.000 0.805 68 A HN 0.446 nan 8.150 nan 0.000 0.449 69 L N -0.929 120.306 121.223 0.020 0.000 2.627 69 L HA 0.250 4.587 4.340 -0.004 0.000 0.233 69 L C 1.715 178.600 176.870 0.025 0.000 1.144 69 L CA 0.973 55.836 54.840 0.038 0.000 0.892 69 L CB -0.747 41.318 42.059 0.010 0.000 1.039 69 L HN 0.602 nan 8.230 nan 0.000 0.442 70 G N -1.659 107.149 108.800 0.014 0.000 2.175 70 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.244 70 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.244 70 G C 0.584 175.473 174.900 -0.018 0.000 0.982 70 G CA 0.110 45.218 45.100 0.013 0.000 0.641 70 G HN 0.658 nan 8.290 nan 0.000 0.527 71 A N -0.246 122.542 122.820 -0.053 0.000 2.313 71 A HA 0.695 5.013 4.320 -0.004 0.000 0.261 71 A C 0.292 177.858 177.584 -0.030 0.000 1.090 71 A CA 0.077 52.051 52.037 -0.105 0.000 0.807 71 A CB 0.514 19.422 19.000 -0.154 0.000 1.055 71 A HN 0.379 nan 8.150 nan 0.000 0.492 72 E N 0.066 120.262 120.200 -0.007 0.000 2.145 72 E HA 0.514 4.862 4.350 -0.004 0.000 0.270 72 E C -1.309 175.460 176.600 0.281 0.000 0.906 72 E CA -0.409 56.072 56.400 0.135 0.000 0.761 72 E CB 1.653 31.478 29.700 0.209 0.000 1.116 72 E HN 0.418 nan 8.360 nan 0.000 0.408 73 V N 3.671 123.715 119.914 0.218 0.000 2.815 73 V HA 0.579 4.697 4.120 -0.004 0.000 0.314 73 V C -0.184 175.932 176.094 0.037 0.000 1.064 73 V CA -0.886 61.557 62.300 0.238 0.000 0.952 73 V CB 2.051 34.000 31.823 0.210 0.000 1.020 73 V HN 0.621 nan 8.190 nan 0.000 0.439 74 R N 2.012 122.527 120.500 0.025 0.000 2.512 74 R HA 0.346 4.683 4.340 -0.004 0.000 0.291 74 R C -1.718 174.597 176.300 0.025 0.000 1.097 74 R CA -0.417 55.593 56.100 -0.151 0.000 0.940 74 R CB 2.170 32.084 30.300 -0.644 0.000 1.198 74 R HN 0.757 nan 8.270 nan 0.000 0.429 75 W N 1.617 122.879 121.300 -0.064 0.000 2.762 75 W HA 0.566 5.223 4.660 -0.004 0.000 0.355 75 W C -0.512 175.995 176.519 -0.021 0.000 1.124 75 W CA -0.286 57.029 57.345 -0.050 0.000 1.141 75 W CB 2.372 31.809 29.460 -0.038 0.000 1.432 75 W HN 0.610 nan 8.180 nan 0.000 0.586 76 S N 0.687 116.444 115.700 0.096 0.000 2.543 76 S HA 0.292 4.759 4.470 -0.004 0.000 0.274 76 S C -1.018 173.691 174.600 0.182 0.000 1.149 76 S CA -0.744 57.521 58.200 0.108 0.000 0.866 76 S CB 1.542 64.662 63.200 -0.133 0.000 1.111 76 S HN 0.373 nan 8.310 nan 0.000 0.457 77 S N 0.081 115.903 115.700 0.202 0.000 2.592 77 S HA 0.332 4.800 4.470 -0.004 0.000 0.271 77 S C 1.048 175.757 174.600 0.182 0.000 1.326 77 S CA -0.201 58.119 58.200 0.199 0.000 1.024 77 S CB 0.085 63.380 63.200 0.159 0.000 0.921 77 S HN 1.605 nan 8.310 nan 0.000 0.527 78 C N 4.245 123.553 119.300 0.013 0.000 2.353 78 C HA 0.578 5.036 4.460 -0.004 0.000 0.338 78 C C 0.114 175.012 174.990 -0.153 0.000 1.343 78 C CA -0.931 58.094 59.018 0.012 0.000 1.760 78 C CB -2.268 25.384 27.740 -0.147 0.000 2.111 78 C HN 0.709 nan 8.230 nan 0.000 0.576 79 N N 0.726 119.346 118.700 -0.134 0.000 2.647 79 N HA 0.191 4.929 4.740 -0.004 0.000 0.259 79 N C 0.212 175.546 175.510 -0.293 0.000 1.098 79 N CA -0.286 52.608 53.050 -0.259 0.000 0.984 79 N CB 1.423 39.931 38.487 0.036 0.000 1.683 79 N HN 0.463 nan 8.380 nan 0.000 0.501 80 I N -0.702 119.543 120.570 -0.542 0.000 3.444 80 I HA 0.155 4.323 4.170 -0.004 0.000 0.287 80 I C -0.237 175.522 176.117 -0.595 0.000 1.302 80 I CA 0.932 61.865 61.300 -0.612 0.000 1.368 80 I CB -0.177 37.336 38.000 -0.812 0.000 1.048 80 I HN 0.207 nan 8.210 nan 0.000 0.487 81 F N 0.481 120.402 119.950 -0.049 0.000 2.876 81 F HA 0.182 4.706 4.527 -0.004 0.000 0.344 81 F C 2.502 178.321 175.800 0.031 0.000 1.029 81 F CA 0.171 58.172 58.000 0.002 0.000 1.154 81 F CB -0.313 38.689 39.000 0.004 0.000 1.040 81 F HN 0.120 nan 8.300 nan 0.000 0.576 82 S N -0.750 115.068 115.700 0.197 0.000 2.481 82 S HA -0.039 4.429 4.470 -0.004 0.000 0.231 82 S C 0.940 175.639 174.600 0.165 0.000 0.996 82 S CA 0.477 58.782 58.200 0.175 0.000 0.942 82 S CB -1.111 62.272 63.200 0.304 0.000 0.768 82 S HN 0.142 nan 8.310 nan 0.000 0.520 83 T N 2.912 117.557 114.554 0.153 0.000 2.940 83 T HA 0.158 4.506 4.350 -0.004 0.000 0.309 83 T C -0.278 174.518 174.700 0.159 0.000 1.056 83 T CA 0.155 62.343 62.100 0.145 0.000 1.137 83 T CB 0.567 69.508 68.868 0.122 0.000 0.976 83 T HN 0.427 nan 8.240 nan 0.000 0.547 84 Q N 1.827 121.710 119.800 0.138 0.000 2.413 84 Q HA 0.161 4.498 4.340 -0.004 0.000 0.258 84 Q C 0.145 176.257 176.000 0.186 0.000 1.037 84 Q CA -0.679 55.228 55.803 0.174 0.000 0.764 84 Q CB 1.295 30.109 28.738 0.126 0.000 1.217 84 Q HN 0.566 nan 8.270 nan 0.000 0.490 85 D N 1.326 121.880 120.400 0.257 0.000 2.172 85 D HA -0.241 4.396 4.640 -0.004 0.000 0.196 85 D C 1.711 178.144 176.300 0.221 0.000 0.999 85 D CA 1.707 55.855 54.000 0.246 0.000 0.856 85 D CB 0.170 41.127 40.800 0.262 0.000 0.934 85 D HN 0.672 nan 8.370 nan 0.000 0.453 86 H N -0.085 118.991 119.070 0.010 0.000 2.428 86 H HA 0.233 4.787 4.556 -0.004 0.000 0.296 86 H C 1.862 177.105 175.328 -0.140 0.000 1.062 86 H CA 1.277 57.288 56.048 -0.061 0.000 1.350 86 H CB -0.645 28.934 29.762 -0.305 0.000 1.403 86 H HN 0.090 nan 8.280 nan 0.000 0.533 87 A N 1.856 124.296 122.820 -0.633 0.000 1.854 87 A HA 0.163 4.481 4.320 -0.004 0.000 0.214 87 A C 2.776 180.217 177.584 -0.240 0.000 1.192 87 A CA 1.784 53.512 52.037 -0.515 0.000 0.611 87 A CB -1.113 17.592 19.000 -0.491 0.000 0.832 87 A HN 0.562 nan 8.150 nan 0.000 0.442 88 A N -0.114 122.633 122.820 -0.123 0.000 1.978 88 A HA 0.144 4.462 4.320 -0.004 0.000 0.220 88 A C 2.427 179.961 177.584 -0.084 0.000 1.170 88 A CA 2.062 54.067 52.037 -0.052 0.000 0.636 88 A CB -0.871 18.169 19.000 0.066 0.000 0.810 88 A HN 1.010 nan 8.150 nan 0.000 0.448 89 A N -0.222 122.564 122.820 -0.057 0.000 1.898 89 A HA 0.210 4.528 4.320 -0.004 0.000 0.216 89 A C 2.492 180.002 177.584 -0.123 0.000 1.181 89 A CA 1.937 53.937 52.037 -0.061 0.000 0.620 89 A CB -0.925 18.097 19.000 0.036 0.000 0.819 89 A HN 0.978 nan 8.150 nan 0.000 0.442 90 A N -0.150 122.595 122.820 -0.126 0.000 1.873 90 A HA 0.003 4.321 4.320 -0.004 0.000 0.215 90 A C 2.010 179.498 177.584 -0.159 0.000 1.186 90 A CA 1.517 53.475 52.037 -0.130 0.000 0.616 90 A CB -0.499 18.413 19.000 -0.146 0.000 0.823 90 A HN 0.355 nan 8.150 nan 0.000 0.442 91 I N 0.273 120.735 120.570 -0.179 0.000 2.127 91 I HA -0.270 3.898 4.170 -0.004 0.000 0.241 91 I C 2.946 178.942 176.117 -0.201 0.000 1.075 91 I CA 1.489 62.684 61.300 -0.175 0.000 1.334 91 I CB -1.495 36.401 38.000 -0.173 0.000 1.040 91 I HN 0.368 nan 8.210 nan 0.000 0.405 92 A N 0.290 122.930 122.820 -0.301 0.000 1.902 92 A HA -0.266 4.051 4.320 -0.004 0.000 0.217 92 A C 2.324 179.586 177.584 -0.538 0.000 1.181 92 A CA 2.096 53.790 52.037 -0.572 0.000 0.623 92 A CB -0.586 17.777 19.000 -1.061 0.000 0.818 92 A HN 0.340 nan 8.150 nan 0.000 0.443 93 K N 0.344 120.516 120.400 -0.380 0.000 2.211 93 K HA -0.010 4.308 4.320 -0.004 0.000 0.204 93 K C 1.697 178.228 176.600 -0.116 0.000 1.047 93 K CA 1.536 57.703 56.287 -0.200 0.000 0.935 93 K CB -0.454 31.977 32.500 -0.116 0.000 0.728 93 K HN 0.347 nan 8.250 nan 0.000 0.452 94 A N -0.827 121.918 122.820 -0.125 0.000 2.067 94 A HA 0.236 4.554 4.320 -0.004 0.000 0.217 94 A C 1.613 179.166 177.584 -0.051 0.000 1.156 94 A CA 1.046 53.038 52.037 -0.076 0.000 0.683 94 A CB -0.388 18.563 19.000 -0.082 0.000 0.808 94 A HN 0.565 nan 8.150 nan 0.000 0.455 95 G N -1.424 107.337 108.800 -0.064 0.000 2.192 95 G HA2 -0.138 3.820 3.960 -0.004 0.000 0.193 95 G HA3 -0.138 3.820 3.960 -0.004 0.000 0.193 95 G C 0.078 174.980 174.900 0.004 0.000 0.999 95 G CA -0.085 45.013 45.100 -0.003 0.000 0.659 95 G HN 0.394 nan 8.290 nan 0.000 0.503 96 I N 2.384 122.932 120.570 -0.037 0.000 2.347 96 I HA 0.218 4.385 4.170 -0.004 0.000 0.294 96 I C -2.032 174.106 176.117 0.035 0.000 1.090 96 I CA -1.862 59.432 61.300 -0.009 0.000 1.314 96 I CB 0.912 38.890 38.000 -0.037 0.000 1.423 96 I HN -0.154 nan 8.210 nan 0.000 0.503 97 P HA -0.035 nan 4.420 nan 0.000 0.257 97 P C -0.391 177.131 177.300 0.371 0.000 1.227 97 P CA 0.373 63.627 63.100 0.257 0.000 0.981 97 P CB 0.164 32.012 31.700 0.247 0.000 1.044 98 V N 5.272 125.361 119.914 0.291 0.000 2.555 98 V HA 0.544 4.661 4.120 -0.004 0.000 0.302 98 V C -1.097 175.255 176.094 0.429 0.000 1.038 98 V CA -0.831 61.696 62.300 0.378 0.000 0.887 98 V CB 0.878 32.796 31.823 0.158 0.000 0.991 98 V HN 0.255 nan 8.190 nan 0.000 0.434 99 F N 6.426 126.481 119.950 0.176 0.000 2.449 99 F HA 0.807 5.332 4.527 -0.004 0.000 0.344 99 F C 0.334 176.289 175.800 0.258 0.000 1.180 99 F CA -0.271 57.886 58.000 0.263 0.000 1.209 99 F CB 1.298 40.386 39.000 0.147 0.000 1.440 99 F HN 0.720 nan 8.300 nan 0.000 0.526 100 A N 2.307 125.377 122.820 0.418 0.000 2.488 100 A HA 0.777 5.095 4.320 -0.004 0.000 0.298 100 A C -2.037 175.766 177.584 0.364 0.000 1.044 100 A CA -0.654 51.547 52.037 0.274 0.000 0.693 100 A CB 1.090 20.217 19.000 0.212 0.000 1.272 100 A HN 0.672 nan 8.150 nan 0.000 0.402 101 W N 1.657 123.070 121.300 0.188 0.000 3.372 101 W HA 0.698 5.356 4.660 -0.004 0.000 0.315 101 W C -0.785 175.832 176.519 0.163 0.000 1.223 101 W CA -1.008 56.432 57.345 0.159 0.000 1.202 101 W CB 0.928 30.475 29.460 0.145 0.000 1.367 101 W HN 0.763 nan 8.180 nan 0.000 0.531 102 K N 2.570 123.172 120.400 0.337 0.000 2.451 102 K HA 0.423 4.741 4.320 -0.004 0.000 0.280 102 K C 0.962 177.781 176.600 0.364 0.000 1.020 102 K CA 1.319 57.770 56.287 0.272 0.000 1.008 102 K CB 0.190 32.857 32.500 0.279 0.000 0.917 102 K HN 1.504 nan 8.250 nan 0.000 0.478 103 G N 3.123 112.104 108.800 0.301 0.000 2.341 103 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.278 103 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.278 103 G C -0.579 174.475 174.900 0.257 0.000 1.111 103 G CA 0.313 45.646 45.100 0.388 0.000 0.982 103 G HN 0.695 nan 8.290 nan 0.000 0.502 104 E N -0.041 120.062 120.200 -0.160 0.000 2.292 104 E HA 0.696 5.043 4.350 -0.004 0.000 0.258 104 E C 0.766 177.344 176.600 -0.037 0.000 1.115 104 E CA -0.375 55.946 56.400 -0.132 0.000 0.929 104 E CB 0.733 29.903 29.700 -0.884 0.000 1.161 104 E HN 0.454 nan 8.360 nan 0.000 0.453 105 T N -1.872 112.744 114.554 0.104 0.000 2.934 105 T HA 0.133 4.481 4.350 -0.004 0.000 0.283 105 T C 0.410 175.151 174.700 0.069 0.000 1.005 105 T CA -0.802 61.345 62.100 0.079 0.000 1.041 105 T CB 1.155 70.104 68.868 0.135 0.000 1.042 105 T HN 0.251 nan 8.240 nan 0.000 0.505 106 D N 0.910 121.339 120.400 0.048 0.000 2.172 106 D HA -0.119 4.519 4.640 -0.004 0.000 0.196 106 D C 1.770 178.158 176.300 0.146 0.000 0.999 106 D CA 1.528 55.580 54.000 0.087 0.000 0.856 106 D CB -0.024 40.809 40.800 0.056 0.000 0.934 106 D HN 0.732 nan 8.370 nan 0.000 0.453 107 E N 0.408 120.684 120.200 0.128 0.000 2.107 107 E HA -0.060 4.287 4.350 -0.004 0.000 0.191 107 E C 1.966 178.687 176.600 0.201 0.000 0.982 107 E CA 0.611 57.096 56.400 0.143 0.000 0.809 107 E CB -0.100 29.669 29.700 0.115 0.000 0.756 107 E HN 0.398 nan 8.360 nan 0.000 0.459 108 E N -0.590 119.738 120.200 0.215 0.000 2.208 108 E HA -0.170 4.177 4.350 -0.004 0.000 0.193 108 E C 1.517 178.248 176.600 0.217 0.000 0.988 108 E CA 0.535 57.115 56.400 0.300 0.000 0.828 108 E CB -0.101 29.834 29.700 0.391 0.000 0.763 108 E HN 0.275 nan 8.360 nan 0.000 0.478 109 Y N 1.360 121.658 120.300 -0.003 0.000 2.163 109 Y HA -0.171 4.376 4.550 -0.004 0.000 0.288 109 Y C 1.967 177.863 175.900 -0.007 0.000 1.136 109 Y CA 1.122 59.177 58.100 -0.074 0.000 1.147 109 Y CB -0.229 38.166 38.460 -0.110 0.000 0.987 109 Y HN 0.003 nan 8.280 nan 0.000 0.509 110 L N -1.050 120.090 121.223 -0.138 0.000 2.072 110 L HA -0.202 4.135 4.340 -0.004 0.000 0.205 110 L C 2.291 179.085 176.870 -0.127 0.000 1.079 110 L CA 2.032 56.750 54.840 -0.203 0.000 0.752 110 L CB -0.862 41.176 42.059 -0.035 0.000 0.906 110 L HN 0.571 nan 8.230 nan 0.000 0.436 111 W N 0.603 121.854 121.300 -0.082 0.000 2.321 111 W HA -0.299 4.359 4.660 -0.004 0.000 0.306 111 W C 2.605 179.094 176.519 -0.050 0.000 1.217 111 W CA 2.210 59.544 57.345 -0.018 0.000 1.257 111 W CB -0.585 28.924 29.460 0.081 0.000 1.145 111 W HN 0.211 nan 8.180 nan 0.000 0.509 112 C N 0.046 119.329 119.300 -0.028 0.000 2.446 112 C HA -0.169 4.289 4.460 -0.004 0.000 0.277 112 C C 2.727 177.435 174.990 -0.470 0.000 1.275 112 C CA 1.194 60.092 59.018 -0.201 0.000 1.727 112 C CB -1.452 26.314 27.740 0.044 0.000 2.010 112 C HN 0.373 nan 8.230 nan 0.000 0.486 113 I N 0.918 121.204 120.570 -0.473 0.000 2.142 113 I HA -0.196 3.971 4.170 -0.004 0.000 0.240 113 I C 2.440 178.246 176.117 -0.517 0.000 1.078 113 I CA 1.538 62.539 61.300 -0.498 0.000 1.343 113 I CB -0.642 37.051 38.000 -0.511 0.000 1.046 113 I HN 0.424 nan 8.210 nan 0.000 0.405 114 E N 0.451 120.355 120.200 -0.493 0.000 2.401 114 E HA -0.206 4.142 4.350 -0.004 0.000 0.199 114 E C 1.745 178.002 176.600 -0.572 0.000 1.023 114 E CA 0.586 56.705 56.400 -0.468 0.000 0.859 114 E CB -0.126 29.389 29.700 -0.309 0.000 0.780 114 E HN 0.506 nan 8.360 nan 0.000 0.523 115 Q N -0.151 119.166 119.800 -0.804 0.000 2.451 115 Q HA -0.020 4.317 4.340 -0.004 0.000 0.206 115 Q C 1.744 177.149 176.000 -0.992 0.000 0.947 115 Q CA 0.953 56.135 55.803 -1.034 0.000 0.937 115 Q CB 0.287 28.030 28.738 -1.658 0.000 1.025 115 Q HN 0.386 nan 8.270 nan 0.000 0.511 116 T N -3.971 110.143 114.554 -0.733 0.000 3.023 116 T HA 0.220 4.568 4.350 -0.004 0.000 0.253 116 T C 1.795 176.326 174.700 -0.282 0.000 1.038 116 T CA -0.196 61.574 62.100 -0.550 0.000 0.962 116 T CB -0.025 68.573 68.868 -0.450 0.000 1.018 116 T HN 0.064 nan 8.240 nan 0.000 0.521 117 L N 0.425 121.412 121.223 -0.395 0.000 2.083 117 L HA 0.039 4.376 4.340 -0.004 0.000 0.209 117 L C 0.925 177.607 176.870 -0.314 0.000 1.083 117 L CA 0.985 55.565 54.840 -0.433 0.000 0.752 117 L CB -0.608 41.015 42.059 -0.727 0.000 0.899 117 L HN 0.408 nan 8.230 nan 0.000 0.433 118 H N -0.735 118.372 119.070 0.061 0.000 2.481 118 H HA 0.410 4.964 4.556 -0.004 0.000 0.333 118 H C -0.778 174.688 175.328 0.231 0.000 1.066 118 H CA -0.711 55.435 56.048 0.163 0.000 1.209 118 H CB 1.242 31.027 29.762 0.038 0.000 1.445 118 H HN -0.185 nan 8.280 nan 0.000 0.488 119 F N 1.801 121.781 119.950 0.049 0.000 2.541 119 F HA 0.204 4.729 4.527 -0.004 0.000 0.331 119 F C 1.862 177.680 175.800 0.030 0.000 1.057 119 F CA -1.334 56.677 58.000 0.017 0.000 0.975 119 F CB 1.017 40.008 39.000 -0.016 0.000 1.246 119 F HN 0.323 nan 8.300 nan 0.000 0.484 120 K N 0.085 120.603 120.400 0.197 0.000 2.044 120 K HA -0.192 4.126 4.320 -0.004 0.000 0.210 120 K C 0.157 176.820 176.600 0.105 0.000 1.049 120 K CA 2.098 58.455 56.287 0.117 0.000 0.927 120 K CB -0.776 31.776 32.500 0.086 0.000 0.713 120 K HN 0.608 nan 8.250 nan 0.000 0.443 121 D N 0.405 120.877 120.400 0.120 0.000 2.370 121 D HA 0.326 4.963 4.640 -0.004 0.000 0.230 121 D C 0.730 177.066 176.300 0.060 0.000 1.143 121 D CA 0.284 54.329 54.000 0.076 0.000 0.834 121 D CB 0.483 41.321 40.800 0.064 0.000 0.944 121 D HN 0.476 nan 8.370 nan 0.000 0.504 122 G N 0.282 109.134 108.800 0.086 0.000 2.355 122 G HA2 0.058 4.016 3.960 -0.004 0.000 0.619 122 G HA3 0.058 4.016 3.960 -0.004 0.000 0.619 122 G C -3.123 171.827 174.900 0.083 0.000 1.337 122 G CA -1.104 44.033 45.100 0.062 0.000 0.993 122 G HN -0.032 nan 8.290 nan 0.000 0.599 123 P HA 0.422 nan 4.420 nan 0.000 0.274 123 P C 0.729 177.906 177.300 -0.204 0.000 1.260 123 P CA -0.506 62.638 63.100 0.075 0.000 0.793 123 P CB 0.411 32.180 31.700 0.116 0.000 1.048 124 L N -0.268 120.782 121.223 -0.288 0.000 2.455 124 L HA 0.245 4.583 4.340 -0.004 0.000 0.272 124 L C 0.629 177.303 176.870 -0.325 0.000 1.174 124 L CA -0.173 54.371 54.840 -0.492 0.000 0.869 124 L CB -0.405 41.448 42.059 -0.342 0.000 1.130 124 L HN 0.320 nan 8.230 nan 0.000 0.474 125 N N 2.710 121.193 118.700 -0.363 0.000 2.177 125 N HA 0.280 5.018 4.740 -0.004 0.000 0.218 125 N C -0.459 174.946 175.510 -0.175 0.000 1.182 125 N CA -0.202 52.737 53.050 -0.185 0.000 0.882 125 N CB 0.667 39.099 38.487 -0.091 0.000 1.052 125 N HN 0.559 nan 8.380 nan 0.000 0.519 126 M N 0.674 120.111 119.600 -0.271 0.000 2.465 126 M HA 0.449 4.926 4.480 -0.004 0.000 0.284 126 M C -1.718 174.446 176.300 -0.227 0.000 1.212 126 M CA -0.551 54.612 55.300 -0.229 0.000 0.910 126 M CB 2.345 34.750 32.600 -0.325 0.000 1.725 126 M HN -0.043 nan 8.290 nan 0.000 0.477 127 I N 2.759 123.219 120.570 -0.184 0.000 2.466 127 I HA 0.478 4.646 4.170 -0.004 0.000 0.289 127 I C -1.012 174.988 176.117 -0.195 0.000 1.026 127 I CA -0.628 60.549 61.300 -0.204 0.000 1.078 127 I CB 2.449 40.348 38.000 -0.168 0.000 1.249 127 I HN 0.515 nan 8.210 nan 0.000 0.429 128 L N 6.167 127.229 121.223 -0.269 0.000 2.337 128 L HA 0.459 4.797 4.340 -0.004 0.000 0.269 128 L C -0.897 175.812 176.870 -0.268 0.000 1.018 128 L CA -0.184 54.527 54.840 -0.215 0.000 0.876 128 L CB 0.563 42.505 42.059 -0.194 0.000 1.236 128 L HN 0.552 nan 8.230 nan 0.000 0.436 129 D N 2.069 122.373 120.400 -0.160 0.000 2.326 129 D HA 0.316 4.953 4.640 -0.004 0.000 0.248 129 D C -1.288 174.975 176.300 -0.063 0.000 1.001 129 D CA -0.137 53.778 54.000 -0.141 0.000 0.961 129 D CB 2.201 42.927 40.800 -0.123 0.000 1.183 129 D HN 0.326 nan 8.370 nan 0.000 0.502 130 D N -0.386 119.978 120.400 -0.060 0.000 2.323 130 D HA 0.418 5.056 4.640 -0.004 0.000 0.242 130 D C 0.503 176.729 176.300 -0.124 0.000 1.347 130 D CA -0.070 53.903 54.000 -0.046 0.000 0.988 130 D CB 0.354 41.172 40.800 0.029 0.000 1.314 130 D HN 0.580 nan 8.370 nan 0.000 0.564 131 G N 1.829 110.434 108.800 -0.324 0.000 2.278 131 G HA2 -0.019 3.939 3.960 -0.004 0.000 0.210 131 G HA3 -0.019 3.939 3.960 -0.004 0.000 0.210 131 G C 1.027 175.909 174.900 -0.029 0.000 1.000 131 G CA 0.420 45.183 45.100 -0.562 0.000 0.635 131 G HN 1.515 nan 8.290 nan 0.000 0.495 132 G N -0.211 108.587 108.800 -0.003 0.000 2.132 132 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.234 132 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.234 132 G C 0.670 175.614 174.900 0.074 0.000 0.989 132 G CA 1.174 46.291 45.100 0.029 0.000 0.676 132 G HN 0.595 nan 8.290 nan 0.000 0.522 133 D N -0.222 120.252 120.400 0.123 0.000 2.123 133 D HA 0.016 4.654 4.640 -0.004 0.000 0.200 133 D C 2.492 178.779 176.300 -0.022 0.000 0.976 133 D CA 0.861 54.927 54.000 0.109 0.000 0.831 133 D CB 0.039 40.974 40.800 0.225 0.000 0.974 133 D HN 0.434 nan 8.370 nan 0.000 0.469 134 L N 1.030 122.201 121.223 -0.086 0.000 2.023 134 L HA -0.140 4.198 4.340 -0.004 0.000 0.205 134 L C 2.595 179.397 176.870 -0.114 0.000 1.073 134 L CA 1.815 56.556 54.840 -0.163 0.000 0.745 134 L CB -0.706 41.214 42.059 -0.231 0.000 0.900 134 L HN 0.114 nan 8.230 nan 0.000 0.435 135 T N -2.640 111.870 114.554 -0.073 0.000 2.822 135 T HA -0.238 4.110 4.350 -0.004 0.000 0.270 135 T C 1.387 176.139 174.700 0.087 0.000 1.064 135 T CA 2.171 64.276 62.100 0.008 0.000 1.131 135 T CB -0.492 68.363 68.868 -0.021 0.000 0.858 135 T HN 0.404 nan 8.240 nan 0.000 0.483 136 N N -0.110 118.597 118.700 0.011 0.000 2.336 136 N HA 0.187 4.924 4.740 -0.004 0.000 0.177 136 N C 1.579 177.114 175.510 0.043 0.000 1.018 136 N CA 0.617 53.680 53.050 0.021 0.000 0.878 136 N CB -0.224 38.257 38.487 -0.010 0.000 0.997 136 N HN 0.213 nan 8.380 nan 0.000 0.433 137 L N 1.386 122.598 121.223 -0.017 0.000 1.989 137 L HA -0.088 4.249 4.340 -0.004 0.000 0.211 137 L C 1.586 178.456 176.870 -0.000 0.000 1.071 137 L CA 1.656 56.471 54.840 -0.042 0.000 0.749 137 L CB -0.719 41.244 42.059 -0.160 0.000 0.890 137 L HN 0.214 nan 8.230 nan 0.000 0.431 138 I N -1.224 119.299 120.570 -0.078 0.000 2.179 138 I HA -0.339 3.829 4.170 -0.004 0.000 0.242 138 I C 2.445 178.578 176.117 0.027 0.000 1.088 138 I CA 1.576 62.848 61.300 -0.047 0.000 1.357 138 I CB -0.707 37.214 38.000 -0.132 0.000 1.051 138 I HN 0.354 nan 8.210 nan 0.000 0.409 139 H N 0.467 119.528 119.070 -0.016 0.000 2.352 139 H HA -0.167 4.387 4.556 -0.004 0.000 0.299 139 H C 2.428 177.761 175.328 0.008 0.000 1.097 139 H CA 2.433 58.476 56.048 -0.008 0.000 1.311 139 H CB -0.042 29.706 29.762 -0.024 0.000 1.377 139 H HN 0.460 nan 8.280 nan 0.000 0.504 140 T N -3.280 111.357 114.554 0.137 0.000 3.037 140 T HA 0.118 4.465 4.350 -0.004 0.000 0.252 140 T C 1.643 176.384 174.700 0.069 0.000 1.073 140 T CA 0.549 62.699 62.100 0.084 0.000 1.091 140 T CB 0.400 69.305 68.868 0.061 0.000 0.935 140 T HN 0.026 nan 8.240 nan 0.000 0.488 141 K N -0.393 120.082 120.400 0.125 0.000 2.474 141 K HA 0.279 4.597 4.320 -0.004 0.000 0.204 141 K C -0.117 176.477 176.600 -0.009 0.000 1.220 141 K CA 0.154 56.506 56.287 0.108 0.000 0.966 141 K CB 0.714 33.342 32.500 0.214 0.000 1.049 141 K HN 0.356 nan 8.250 nan 0.000 0.554 142 H N -1.137 117.900 119.070 -0.054 0.000 2.591 142 H HA 0.260 4.814 4.556 -0.004 0.000 0.241 142 H C -2.264 173.011 175.328 -0.088 0.000 1.292 142 H CA -2.046 53.962 56.048 -0.067 0.000 1.022 142 H CB 0.545 30.254 29.762 -0.088 0.000 1.875 142 H HN 0.001 nan 8.280 nan 0.000 0.570 143 P HA -0.225 nan 4.420 nan 0.000 0.217 143 P C 1.194 178.459 177.300 -0.059 0.000 1.151 143 P CA 1.525 64.589 63.100 -0.061 0.000 0.849 143 P CB 0.390 32.063 31.700 -0.043 0.000 0.787 144 Q N -0.546 119.233 119.800 -0.035 0.000 2.181 144 Q HA -0.129 4.209 4.340 -0.004 0.000 0.205 144 Q C 2.014 178.002 176.000 -0.020 0.000 0.980 144 Q CA 1.268 57.055 55.803 -0.027 0.000 0.862 144 Q CB -1.311 27.414 28.738 -0.021 0.000 0.905 144 Q HN 0.296 nan 8.270 nan 0.000 0.429 145 L N -0.646 120.572 121.223 -0.008 0.000 2.217 145 L HA -0.079 4.258 4.340 -0.004 0.000 0.211 145 L C 1.754 178.584 176.870 -0.066 0.000 1.107 145 L CA 0.023 54.851 54.840 -0.020 0.000 0.783 145 L CB -0.528 41.526 42.059 -0.008 0.000 0.919 145 L HN 0.189 nan 8.230 nan 0.000 0.442 146 L N 0.870 122.030 121.223 -0.105 0.000 1.997 146 L HA -0.324 4.013 4.340 -0.004 0.000 0.227 146 L C 2.919 179.734 176.870 -0.091 0.000 1.087 146 L CA 2.473 57.222 54.840 -0.151 0.000 0.797 146 L CB -1.228 40.702 42.059 -0.215 0.000 0.902 146 L HN 0.407 nan 8.230 nan 0.000 0.441 147 S N -1.468 114.192 115.700 -0.066 0.000 2.441 147 S HA -0.168 4.299 4.470 -0.004 0.000 0.242 147 S C 1.791 176.375 174.600 -0.027 0.000 1.018 147 S CA 1.068 59.245 58.200 -0.039 0.000 0.988 147 S CB -1.036 62.146 63.200 -0.029 0.000 0.778 147 S HN 0.557 nan 8.310 nan 0.000 0.498 148 G N 0.218 108.999 108.800 -0.032 0.000 2.921 148 G HA2 0.376 4.334 3.960 -0.004 0.000 0.213 148 G HA3 0.376 4.334 3.960 -0.004 0.000 0.213 148 G C 0.344 175.234 174.900 -0.016 0.000 1.143 148 G CA -0.514 44.575 45.100 -0.018 0.000 0.764 148 G HN 0.501 nan 8.290 nan 0.000 0.542 149 I N 1.461 122.007 120.570 -0.040 0.000 2.421 149 I HA 0.123 4.291 4.170 -0.004 0.000 0.291 149 I C 1.739 177.860 176.117 0.007 0.000 1.089 149 I CA -0.364 60.909 61.300 -0.046 0.000 1.354 149 I CB 1.394 39.344 38.000 -0.083 0.000 1.413 149 I HN 0.063 nan 8.210 nan 0.000 0.513 150 R N 5.090 125.636 120.500 0.076 0.000 2.241 150 R HA 0.046 4.384 4.340 -0.004 0.000 0.224 150 R C 0.549 176.898 176.300 0.081 0.000 1.101 150 R CA 0.922 57.102 56.100 0.133 0.000 0.995 150 R CB 0.121 30.639 30.300 0.363 0.000 0.870 150 R HN 0.898 nan 8.270 nan 0.000 0.463 151 G N -1.111 107.705 108.800 0.027 0.000 2.347 151 G HA2 0.213 4.171 3.960 -0.004 0.000 0.303 151 G HA3 0.213 4.171 3.960 -0.004 0.000 0.303 151 G C -1.358 173.510 174.900 -0.053 0.000 1.481 151 G CA -0.875 44.220 45.100 -0.008 0.000 0.914 151 G HN 0.057 nan 8.290 nan 0.000 0.638 152 I N 0.065 120.594 120.570 -0.069 0.000 2.676 152 I HA 0.690 4.858 4.170 -0.004 0.000 0.309 152 I C 0.464 176.515 176.117 -0.110 0.000 0.990 152 I CA -0.885 60.359 61.300 -0.093 0.000 1.168 152 I CB 2.214 40.161 38.000 -0.088 0.000 1.343 152 I HN 0.383 nan 8.210 nan 0.000 0.482 153 S N 2.704 118.340 115.700 -0.106 0.000 2.524 153 S HA 0.240 4.708 4.470 -0.004 0.000 0.227 153 S C -0.840 173.716 174.600 -0.074 0.000 1.304 153 S CA -0.477 57.670 58.200 -0.088 0.000 1.185 153 S CB 0.129 63.294 63.200 -0.059 0.000 1.104 153 S HN 0.495 nan 8.310 nan 0.000 0.475 154 E N 2.094 122.237 120.200 -0.094 0.000 2.229 154 E HA 0.286 4.634 4.350 -0.004 0.000 0.283 154 E C 0.615 177.192 176.600 -0.038 0.000 1.030 154 E CA -0.102 56.248 56.400 -0.083 0.000 0.836 154 E CB 0.977 30.601 29.700 -0.127 0.000 1.068 154 E HN 0.617 nan 8.360 nan 0.000 0.401 155 E N 2.496 122.694 120.200 -0.003 0.000 2.413 155 E HA 0.066 4.414 4.350 -0.004 0.000 0.203 155 E C -0.234 176.387 176.600 0.035 0.000 0.957 155 E CA 0.196 56.624 56.400 0.046 0.000 0.950 155 E CB 0.705 30.478 29.700 0.122 0.000 0.957 155 E HN 0.469 nan 8.360 nan 0.000 0.497 156 T N -0.530 114.012 114.554 -0.020 0.000 2.945 156 T HA 0.200 4.547 4.350 -0.004 0.000 0.286 156 T C 0.956 175.630 174.700 -0.043 0.000 1.025 156 T CA -0.338 61.738 62.100 -0.039 0.000 1.039 156 T CB 1.736 70.522 68.868 -0.137 0.000 1.068 156 T HN -0.032 nan 8.240 nan 0.000 0.497 157 T N 1.826 116.378 114.554 -0.004 0.000 2.520 157 T HA -0.137 4.211 4.350 -0.004 0.000 0.258 157 T C 2.063 176.790 174.700 0.045 0.000 1.125 157 T CA 1.913 64.041 62.100 0.046 0.000 1.206 157 T CB -0.946 67.960 68.868 0.063 0.000 0.864 157 T HN 0.708 nan 8.240 nan 0.000 0.400 158 T N 0.849 115.402 114.554 -0.002 0.000 2.718 158 T HA -0.180 4.168 4.350 -0.004 0.000 0.266 158 T C 2.021 176.729 174.700 0.013 0.000 1.033 158 T CA 1.791 63.892 62.100 0.003 0.000 1.151 158 T CB -0.934 67.906 68.868 -0.047 0.000 0.853 158 T HN 0.568 nan 8.240 nan 0.000 0.466 159 G N -0.253 108.472 108.800 -0.124 0.000 2.402 159 G HA2 -0.117 3.841 3.960 -0.004 0.000 0.216 159 G HA3 -0.117 3.841 3.960 -0.004 0.000 0.216 159 G C 1.668 176.555 174.900 -0.022 0.000 1.162 159 G CA 0.716 45.763 45.100 -0.089 0.000 0.777 159 G HN 0.470 nan 8.290 nan 0.000 0.539 160 V N 0.299 120.206 119.914 -0.011 0.000 2.626 160 V HA -0.153 3.965 4.120 -0.004 0.000 0.252 160 V C 2.335 178.491 176.094 0.102 0.000 1.067 160 V CA 2.230 64.511 62.300 -0.032 0.000 1.081 160 V CB -0.478 31.361 31.823 0.028 0.000 0.686 160 V HN 0.660 nan 8.190 nan 0.000 0.468 161 H N 1.088 120.216 119.070 0.096 0.000 2.321 161 H HA -0.196 4.358 4.556 -0.003 0.000 0.300 161 H C 2.221 177.623 175.328 0.124 0.000 1.087 161 H CA 2.206 58.352 56.048 0.163 0.000 1.319 161 H CB 0.010 29.838 29.762 0.110 0.000 1.379 161 H HN 0.717 nan 8.280 nan 0.000 0.501 162 N N -0.224 118.642 118.700 0.277 0.000 2.331 162 N HA -0.110 4.628 4.740 -0.004 0.000 0.180 162 N C 1.920 177.445 175.510 0.025 0.000 1.019 162 N CA 0.750 53.895 53.050 0.159 0.000 0.881 162 N CB -0.280 38.265 38.487 0.097 0.000 0.972 162 N HN 0.340 nan 8.380 nan 0.000 0.435 163 L N -0.540 120.648 121.223 -0.059 0.000 2.042 163 L HA -0.218 4.120 4.340 -0.004 0.000 0.210 163 L C 1.747 178.488 176.870 -0.214 0.000 1.076 163 L CA 1.462 56.178 54.840 -0.208 0.000 0.749 163 L CB -0.400 41.453 42.059 -0.345 0.000 0.893 163 L HN 0.266 nan 8.230 nan 0.000 0.432 164 Y N -0.259 119.994 120.300 -0.078 0.000 2.200 164 Y HA -0.240 4.308 4.550 -0.004 0.000 0.290 164 Y C 2.563 178.422 175.900 -0.068 0.000 1.137 164 Y CA 1.223 59.270 58.100 -0.088 0.000 1.163 164 Y CB -0.348 38.045 38.460 -0.112 0.000 0.988 164 Y HN 0.021 nan 8.280 nan 0.000 0.518 165 K N -0.311 120.157 120.400 0.112 0.000 2.152 165 K HA -0.211 4.107 4.320 -0.004 0.000 0.206 165 K C 2.026 178.641 176.600 0.025 0.000 1.048 165 K CA 1.509 57.839 56.287 0.072 0.000 0.933 165 K CB -0.211 32.353 32.500 0.106 0.000 0.721 165 K HN 0.278 nan 8.250 nan 0.000 0.447 166 M N -0.652 118.937 119.600 -0.017 0.000 2.062 166 M HA -0.177 4.301 4.480 -0.004 0.000 0.259 166 M C 2.161 178.442 176.300 -0.033 0.000 1.076 166 M CA 1.409 56.673 55.300 -0.060 0.000 1.122 166 M CB -0.254 32.255 32.600 -0.152 0.000 1.312 166 M HN 0.155 nan 8.290 nan 0.000 0.412 167 M N 0.176 119.755 119.600 -0.034 0.000 2.195 167 M HA -0.190 4.288 4.480 -0.004 0.000 0.260 167 M C 2.299 178.610 176.300 0.018 0.000 1.066 167 M CA 1.851 57.145 55.300 -0.010 0.000 1.089 167 M CB -1.159 31.433 32.600 -0.012 0.000 1.377 167 M HN 0.399 nan 8.290 nan 0.000 0.411 168 A N -0.261 122.578 122.820 0.031 0.000 2.015 168 A HA -0.136 4.181 4.320 -0.004 0.000 0.219 168 A C 1.592 179.187 177.584 0.020 0.000 1.163 168 A CA 1.597 53.652 52.037 0.030 0.000 0.646 168 A CB -0.526 18.494 19.000 0.032 0.000 0.806 168 A HN 0.527 nan 8.150 nan 0.000 0.448 169 N N -1.033 117.675 118.700 0.014 0.000 2.230 169 N HA 0.269 5.007 4.740 -0.004 0.000 0.202 169 N C 0.843 176.360 175.510 0.012 0.000 1.119 169 N CA 0.813 53.870 53.050 0.012 0.000 0.851 169 N CB 0.486 38.978 38.487 0.009 0.000 0.990 169 N HN 0.514 nan 8.380 nan 0.000 0.497 170 G N 0.884 109.691 108.800 0.013 0.000 2.246 170 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.273 170 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.273 170 G C 0.601 175.514 174.900 0.022 0.000 1.055 170 G CA 0.382 45.492 45.100 0.017 0.000 0.851 170 G HN 0.242 nan 8.290 nan 0.000 0.500 171 I N -0.787 119.790 120.570 0.012 0.000 3.194 171 I HA 0.284 4.452 4.170 -0.004 0.000 0.271 171 I C 1.925 178.066 176.117 0.040 0.000 1.150 171 I CA -0.231 61.082 61.300 0.021 0.000 1.440 171 I CB -1.219 36.770 38.000 -0.018 0.000 1.276 171 I HN 0.322 nan 8.210 nan 0.000 0.457 172 L N 2.965 124.169 121.223 -0.032 0.000 2.615 172 L HA -0.128 4.210 4.340 -0.004 0.000 0.284 172 L C 1.105 178.076 176.870 0.169 0.000 1.237 172 L CA 0.689 55.517 54.840 -0.020 0.000 0.905 172 L CB 0.474 42.489 42.059 -0.074 0.000 1.149 172 L HN 0.227 nan 8.230 nan 0.000 0.499 173 K N 3.958 124.610 120.400 0.421 0.000 2.438 173 K HA 0.199 4.517 4.320 -0.004 0.000 0.206 173 K C -0.473 176.173 176.600 0.076 0.000 1.081 173 K CA 0.195 56.589 56.287 0.178 0.000 1.053 173 K CB 0.904 33.428 32.500 0.040 0.000 0.908 173 K HN 0.495 nan 8.250 nan 0.000 0.556 174 V N 0.587 120.564 119.914 0.104 0.000 2.841 174 V HA 0.559 4.676 4.120 -0.004 0.000 0.310 174 V C -2.991 173.119 176.094 0.027 0.000 1.090 174 V CA -2.493 59.835 62.300 0.046 0.000 0.930 174 V CB 2.654 34.489 31.823 0.020 0.000 1.014 174 V HN -0.121 nan 8.190 nan 0.000 0.425 175 P HA 0.319 nan 4.420 nan 0.000 0.265 175 P C -0.352 176.934 177.300 -0.023 0.000 1.222 175 P CA 0.555 63.684 63.100 0.049 0.000 0.767 175 P CB 0.779 32.574 31.700 0.160 0.000 0.801 176 A N 4.917 127.673 122.820 -0.106 0.000 2.330 176 A HA 0.765 5.083 4.320 -0.004 0.000 0.329 176 A C -0.313 177.153 177.584 -0.196 0.000 1.135 176 A CA -0.947 50.996 52.037 -0.157 0.000 0.817 176 A CB 1.056 19.938 19.000 -0.196 0.000 1.269 176 A HN 0.491 nan 8.150 nan 0.000 0.469 177 I N 1.270 121.724 120.570 -0.193 0.000 2.569 177 I HA 0.233 4.401 4.170 -0.004 0.000 0.296 177 I C -0.433 175.555 176.117 -0.215 0.000 1.028 177 I CA -0.774 60.413 61.300 -0.189 0.000 1.082 177 I CB 2.035 39.937 38.000 -0.163 0.000 1.264 177 I HN 0.690 nan 8.210 nan 0.000 0.429 178 N N 5.645 124.167 118.700 -0.297 0.000 2.719 178 N HA 0.127 4.864 4.740 -0.004 0.000 0.243 178 N C 0.373 175.855 175.510 -0.045 0.000 1.104 178 N CA 0.038 52.927 53.050 -0.268 0.000 0.981 178 N CB 1.090 39.227 38.487 -0.584 0.000 1.290 178 N HN 0.396 nan 8.380 nan 0.000 0.513 179 V N 3.456 123.368 119.914 -0.005 0.000 2.488 179 V HA -0.143 3.975 4.120 -0.004 0.000 0.246 179 V C 2.191 178.342 176.094 0.094 0.000 1.046 179 V CA 1.393 63.730 62.300 0.061 0.000 1.053 179 V CB -0.775 31.080 31.823 0.054 0.000 0.679 179 V HN 0.688 nan 8.190 nan 0.000 0.458 180 N N 0.490 119.237 118.700 0.078 0.000 2.192 180 N HA -0.218 4.520 4.740 -0.004 0.000 0.188 180 N C 1.144 176.731 175.510 0.128 0.000 1.013 180 N CA 1.562 54.666 53.050 0.090 0.000 0.863 180 N CB -0.101 38.429 38.487 0.072 0.000 0.990 180 N HN 0.348 nan 8.380 nan 0.000 0.430 181 D N -0.002 120.518 120.400 0.201 0.000 2.538 181 D HA 0.131 4.769 4.640 -0.004 0.000 0.234 181 D C -0.610 175.835 176.300 0.243 0.000 1.191 181 D CA 0.121 54.282 54.000 0.268 0.000 0.828 181 D CB 0.116 41.222 40.800 0.511 0.000 0.981 181 D HN 0.193 nan 8.370 nan 0.000 0.490 182 S N -0.764 115.037 115.700 0.169 0.000 2.585 182 S HA 0.155 4.623 4.470 -0.004 0.000 0.277 182 S C 1.895 176.532 174.600 0.061 0.000 1.241 182 S CA -0.800 57.472 58.200 0.120 0.000 1.041 182 S CB 2.495 65.752 63.200 0.096 0.000 0.987 182 S HN -0.066 nan 8.310 nan 0.000 0.512 183 V N 2.173 122.079 119.914 -0.013 0.000 2.332 183 V HA -0.185 3.932 4.120 -0.004 0.000 0.248 183 V C 2.505 178.682 176.094 0.139 0.000 1.055 183 V CA 2.261 64.511 62.300 -0.083 0.000 1.038 183 V CB -1.511 30.031 31.823 -0.469 0.000 0.651 183 V HN 1.066 nan 8.190 nan 0.000 0.450 184 T N -3.028 111.571 114.554 0.076 0.000 3.160 184 T HA -0.028 4.320 4.350 -0.004 0.000 0.257 184 T C 1.591 176.357 174.700 0.110 0.000 1.147 184 T CA 0.640 62.757 62.100 0.027 0.000 1.064 184 T CB 0.168 68.883 68.868 -0.256 0.000 0.949 184 T HN 0.250 nan 8.240 nan 0.000 0.526 185 K N 1.246 121.724 120.400 0.130 0.000 2.183 185 K HA 0.322 4.640 4.320 -0.004 0.000 0.218 185 K C 2.596 179.264 176.600 0.113 0.000 1.025 185 K CA 0.619 56.968 56.287 0.104 0.000 0.944 185 K CB -0.626 31.925 32.500 0.084 0.000 0.936 185 K HN 0.191 nan 8.250 nan 0.000 0.460 186 S N 1.170 116.915 115.700 0.074 0.000 2.368 186 S HA -0.064 4.404 4.470 -0.004 0.000 0.225 186 S C 1.587 176.148 174.600 -0.066 0.000 1.030 186 S CA 1.270 59.479 58.200 0.016 0.000 0.999 186 S CB -0.021 63.186 63.200 0.012 0.000 0.844 186 S HN 0.190 nan 8.310 nan 0.000 0.459 187 K N 0.001 120.347 120.400 -0.090 0.000 2.362 187 K HA 0.068 4.386 4.320 -0.004 0.000 0.200 187 K C 1.133 177.418 176.600 -0.525 0.000 1.046 187 K CA 0.860 56.956 56.287 -0.319 0.000 0.952 187 K CB -0.309 31.977 32.500 -0.356 0.000 0.753 187 K HN 0.466 nan 8.250 nan 0.000 0.466 188 F N -0.050 119.862 119.950 -0.063 0.000 2.532 188 F HA 0.049 4.573 4.527 -0.004 0.000 0.278 188 F C 2.170 178.010 175.800 0.068 0.000 0.975 188 F CA 0.135 58.211 58.000 0.126 0.000 1.292 188 F CB -0.218 38.880 39.000 0.164 0.000 1.112 188 F HN -0.047 nan 8.300 nan 0.000 0.703 189 D N 0.938 121.456 120.400 0.198 0.000 2.088 189 D HA -0.176 4.462 4.640 -0.004 0.000 0.196 189 D C 1.409 177.688 176.300 -0.035 0.000 0.983 189 D CA 1.867 55.921 54.000 0.089 0.000 0.846 189 D CB -0.351 40.510 40.800 0.101 0.000 0.992 189 D HN 0.081 nan 8.370 nan 0.000 0.448 190 N N 0.420 119.122 118.700 0.004 0.000 2.192 190 N HA -0.148 4.590 4.740 -0.004 0.000 0.188 190 N C 1.666 177.089 175.510 -0.146 0.000 1.013 190 N CA 0.585 53.627 53.050 -0.014 0.000 0.863 190 N CB -0.441 38.039 38.487 -0.011 0.000 0.990 190 N HN 0.266 nan 8.380 nan 0.000 0.430 191 L N -0.909 120.165 121.223 -0.248 0.000 2.062 191 L HA 0.033 4.371 4.340 -0.004 0.000 0.202 191 L C 1.553 178.197 176.870 -0.376 0.000 1.079 191 L CA 1.385 55.979 54.840 -0.410 0.000 0.755 191 L CB -0.517 41.123 42.059 -0.697 0.000 0.913 191 L HN 0.010 nan 8.230 nan 0.000 0.445 192 Y N -0.290 119.936 120.300 -0.123 0.000 2.337 192 Y HA 0.132 4.680 4.550 -0.004 0.000 0.293 192 Y C 2.421 178.209 175.900 -0.187 0.000 1.123 192 Y CA 0.717 58.758 58.100 -0.097 0.000 1.201 192 Y CB -1.400 37.059 38.460 -0.002 0.000 1.011 192 Y HN 0.219 nan 8.280 nan 0.000 0.545 193 G N -0.546 108.101 108.800 -0.255 0.000 2.480 193 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.216 193 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.216 193 G C 1.723 176.186 174.900 -0.728 0.000 1.200 193 G CA 1.505 46.106 45.100 -0.832 0.000 0.782 193 G HN 0.466 nan 8.290 nan 0.000 0.554 194 C N -0.227 118.737 119.300 -0.559 0.000 2.422 194 C HA 0.085 4.543 4.460 -0.004 0.000 0.279 194 C C 2.814 177.808 174.990 0.006 0.000 1.305 194 C CA 0.719 59.715 59.018 -0.038 0.000 1.757 194 C CB -0.931 26.829 27.740 0.033 0.000 1.962 194 C HN 0.560 nan 8.230 nan 0.000 0.499 195 R N 1.003 121.489 120.500 -0.024 0.000 2.091 195 R HA -0.171 4.167 4.340 -0.004 0.000 0.238 195 R C 1.973 178.325 176.300 0.086 0.000 1.136 195 R CA 1.772 57.897 56.100 0.042 0.000 0.959 195 R CB -0.146 30.192 30.300 0.064 0.000 0.856 195 R HN 0.621 nan 8.270 nan 0.000 0.437 196 E N -1.062 119.184 120.200 0.076 0.000 2.216 196 E HA -0.062 4.286 4.350 -0.004 0.000 0.192 196 E C 1.804 178.477 176.600 0.123 0.000 0.973 196 E CA 0.966 57.430 56.400 0.107 0.000 0.851 196 E CB 0.343 30.098 29.700 0.092 0.000 0.804 196 E HN 0.340 nan 8.360 nan 0.000 0.477 197 S N 0.735 116.518 115.700 0.137 0.000 2.470 197 S HA -0.060 4.407 4.470 -0.004 0.000 0.225 197 S C 2.016 176.694 174.600 0.130 0.000 1.006 197 S CA 0.143 58.445 58.200 0.170 0.000 0.934 197 S CB 0.023 63.418 63.200 0.325 0.000 0.778 197 S HN 0.173 nan 8.310 nan 0.000 0.517 198 L N 2.178 123.472 121.223 0.119 0.000 1.961 198 L HA 0.061 4.398 4.340 -0.004 0.000 0.210 198 L C 2.154 179.067 176.870 0.071 0.000 1.072 198 L CA 1.831 56.725 54.840 0.090 0.000 0.749 198 L CB -0.895 41.213 42.059 0.081 0.000 0.889 198 L HN 0.256 nan 8.230 nan 0.000 0.432 199 I N 0.221 120.839 120.570 0.080 0.000 2.315 199 I HA -0.294 3.874 4.170 -0.004 0.000 0.251 199 I C 2.237 178.357 176.117 0.005 0.000 1.125 199 I CA 1.370 62.690 61.300 0.034 0.000 1.392 199 I CB -1.597 36.435 38.000 0.054 0.000 1.065 199 I HN 0.418 nan 8.210 nan 0.000 0.424 200 D N 1.114 121.538 120.400 0.041 0.000 2.087 200 D HA -0.131 4.507 4.640 -0.004 0.000 0.192 200 D C 2.282 178.595 176.300 0.022 0.000 0.993 200 D CA 1.824 55.845 54.000 0.034 0.000 0.828 200 D CB -0.478 40.359 40.800 0.062 0.000 0.968 200 D HN 0.331 nan 8.370 nan 0.000 0.448 201 G N 0.739 109.558 108.800 0.031 0.000 2.446 201 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.217 201 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.217 201 G C 1.901 176.809 174.900 0.014 0.000 1.168 201 G CA 0.656 45.769 45.100 0.022 0.000 0.771 201 G HN 0.296 nan 8.290 nan 0.000 0.551 202 I N 0.300 120.879 120.570 0.015 0.000 2.113 202 I HA -0.177 3.991 4.170 -0.004 0.000 0.238 202 I C 2.889 179.002 176.117 -0.008 0.000 1.070 202 I CA 1.330 62.636 61.300 0.011 0.000 1.332 202 I CB -0.272 37.735 38.000 0.012 0.000 1.044 202 I HN 0.104 nan 8.210 nan 0.000 0.402 203 K N 0.714 121.096 120.400 -0.030 0.000 2.009 203 K HA -0.184 4.133 4.320 -0.004 0.000 0.210 203 K C 2.218 178.803 176.600 -0.026 0.000 1.049 203 K CA 1.464 57.722 56.287 -0.048 0.000 0.929 203 K CB -0.397 32.052 32.500 -0.085 0.000 0.714 203 K HN 0.301 nan 8.250 nan 0.000 0.440 204 R N 0.213 120.706 120.500 -0.013 0.000 2.159 204 R HA -0.127 4.211 4.340 -0.004 0.000 0.237 204 R C 2.254 178.551 176.300 -0.006 0.000 1.131 204 R CA 1.211 57.308 56.100 -0.004 0.000 0.982 204 R CB -0.175 30.131 30.300 0.009 0.000 0.868 204 R HN 0.229 nan 8.270 nan 0.000 0.453 205 A N -0.061 122.755 122.820 -0.007 0.000 1.850 205 A HA -0.099 4.218 4.320 -0.004 0.000 0.212 205 A C 2.165 179.745 177.584 -0.007 0.000 1.208 205 A CA 1.635 53.667 52.037 -0.009 0.000 0.609 205 A CB -0.487 18.510 19.000 -0.006 0.000 0.860 205 A HN 0.426 nan 8.150 nan 0.000 0.448 206 T N -5.109 109.443 114.554 -0.003 0.000 3.040 206 T HA 0.158 4.506 4.350 -0.004 0.000 0.252 206 T C 0.521 175.216 174.700 -0.009 0.000 1.064 206 T CA 1.126 63.225 62.100 -0.001 0.000 1.110 206 T CB -0.048 68.827 68.868 0.012 0.000 0.921 206 T HN 0.337 nan 8.240 nan 0.000 0.480 207 D N 0.037 120.425 120.400 -0.019 0.000 3.012 207 D HA -0.137 4.501 4.640 -0.004 0.000 0.222 207 D C -0.178 176.102 176.300 -0.032 0.000 1.167 207 D CA 0.695 54.677 54.000 -0.029 0.000 0.854 207 D CB -1.719 39.069 40.800 -0.020 0.000 1.107 207 D HN 0.529 nan 8.370 nan 0.000 0.421 208 V N 0.522 120.418 119.914 -0.030 0.000 2.775 208 V HA 0.324 4.441 4.120 -0.004 0.000 0.299 208 V C 0.674 176.738 176.094 -0.051 0.000 1.062 208 V CA -0.368 61.917 62.300 -0.025 0.000 1.063 208 V CB 1.301 33.121 31.823 -0.005 0.000 0.994 208 V HN 0.290 nan 8.190 nan 0.000 0.483 209 M N 6.626 126.203 119.600 -0.037 0.000 2.188 209 M HA 0.261 4.739 4.480 -0.004 0.000 0.354 209 M C 0.447 176.724 176.300 -0.039 0.000 1.342 209 M CA 0.038 55.310 55.300 -0.047 0.000 1.117 209 M CB 0.697 33.288 32.600 -0.016 0.000 1.670 209 M HN 0.629 nan 8.290 nan 0.000 0.466 210 I N 3.363 123.891 120.570 -0.071 0.000 2.277 210 I HA 0.051 4.218 4.170 -0.004 0.000 0.243 210 I C 1.327 177.472 176.117 0.046 0.000 1.094 210 I CA 0.597 61.886 61.300 -0.018 0.000 1.393 210 I CB -1.766 36.214 38.000 -0.034 0.000 1.078 210 I HN 0.826 nan 8.210 nan 0.000 0.417 211 A N 0.792 123.656 122.820 0.073 0.000 2.587 211 A HA 0.274 4.592 4.320 -0.004 0.000 0.233 211 A C 1.584 179.198 177.584 0.051 0.000 1.049 211 A CA 0.978 53.066 52.037 0.086 0.000 0.754 211 A CB -0.604 18.451 19.000 0.092 0.000 0.977 211 A HN 0.865 nan 8.150 nan 0.000 0.509 212 G N 1.103 109.931 108.800 0.046 0.000 2.155 212 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.257 212 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.257 212 G C 0.237 175.152 174.900 0.026 0.000 0.983 212 G CA 1.185 46.303 45.100 0.031 0.000 0.676 212 G HN 0.924 nan 8.290 nan 0.000 0.528 213 K N -0.920 119.497 120.400 0.028 0.000 2.238 213 K HA 0.673 4.990 4.320 -0.004 0.000 0.239 213 K C -0.090 176.515 176.600 0.008 0.000 0.987 213 K CA -0.848 55.451 56.287 0.019 0.000 0.857 213 K CB 2.329 34.842 32.500 0.021 0.000 1.154 213 K HN 0.012 nan 8.250 nan 0.000 0.439 214 V N 2.187 122.093 119.914 -0.014 0.000 2.294 214 V HA 0.361 4.478 4.120 -0.004 0.000 0.272 214 V C -0.390 175.638 176.094 -0.110 0.000 1.027 214 V CA -0.902 61.370 62.300 -0.047 0.000 0.823 214 V CB 0.733 32.522 31.823 -0.057 0.000 1.030 214 V HN 0.796 nan 8.190 nan 0.000 0.457 215 A N 5.139 127.905 122.820 -0.089 0.000 2.289 215 A HA 0.729 5.046 4.320 -0.004 0.000 0.298 215 A C -0.328 177.130 177.584 -0.210 0.000 1.208 215 A CA -0.387 51.569 52.037 -0.135 0.000 0.845 215 A CB 0.902 19.877 19.000 -0.042 0.000 1.125 215 A HN 0.608 nan 8.150 nan 0.000 0.517 216 V N 3.947 123.626 119.914 -0.391 0.000 2.370 216 V HA 0.366 4.484 4.120 -0.004 0.000 0.279 216 V C -0.267 175.700 176.094 -0.212 0.000 1.029 216 V CA -0.302 61.767 62.300 -0.384 0.000 0.870 216 V CB 1.380 32.777 31.823 -0.711 0.000 0.984 216 V HN 0.613 nan 8.190 nan 0.000 0.451 217 V N 4.461 124.293 119.914 -0.138 0.000 2.378 217 V HA 0.652 4.770 4.120 -0.004 0.000 0.288 217 V C 0.439 176.502 176.094 -0.052 0.000 1.016 217 V CA -0.768 61.487 62.300 -0.074 0.000 0.840 217 V CB 1.581 33.360 31.823 -0.074 0.000 0.994 217 V HN 0.929 nan 8.190 nan 0.000 0.431 218 A N 4.024 126.833 122.820 -0.018 0.000 2.354 218 A HA 0.753 5.071 4.320 -0.004 0.000 0.281 218 A C 0.827 178.417 177.584 0.011 0.000 1.174 218 A CA 0.513 52.546 52.037 -0.007 0.000 0.828 218 A CB -0.216 18.788 19.000 0.007 0.000 1.099 218 A HN 2.179 nan 8.150 nan 0.000 0.516 219 G N 0.548 109.359 108.800 0.019 0.000 2.767 219 G HA2 -0.107 3.851 3.960 -0.004 0.000 0.686 219 G HA3 -0.107 3.851 3.960 -0.004 0.000 0.686 219 G C -0.509 174.450 174.900 0.099 0.000 1.213 219 G CA 0.062 45.190 45.100 0.048 0.000 0.803 219 G HN 1.594 nan 8.290 nan 0.000 0.603 220 Y N 2.797 123.059 120.300 -0.064 0.000 2.736 220 Y HA 0.505 5.052 4.550 -0.004 0.000 0.293 220 Y C 1.481 177.342 175.900 -0.065 0.000 1.062 220 Y CA 0.231 58.279 58.100 -0.085 0.000 1.247 220 Y CB -0.081 38.325 38.460 -0.089 0.000 1.200 220 Y HN 0.950 nan 8.280 nan 0.000 0.552 221 G N 0.157 108.891 108.800 -0.109 0.000 2.479 221 G HA2 -0.080 3.878 3.960 -0.004 0.000 0.275 221 G HA3 -0.080 3.878 3.960 -0.004 0.000 0.275 221 G C 0.725 175.466 174.900 -0.266 0.000 1.421 221 G CA 0.184 45.198 45.100 -0.143 0.000 1.059 221 G HN 0.285 nan 8.290 nan 0.000 0.535 222 D N -1.304 118.977 120.400 -0.199 0.000 2.144 222 D HA -0.118 4.520 4.640 -0.004 0.000 0.199 222 D C 2.685 178.848 176.300 -0.229 0.000 0.984 222 D CA 0.757 54.614 54.000 -0.239 0.000 0.834 222 D CB -0.207 40.487 40.800 -0.176 0.000 0.955 222 D HN 0.056 nan 8.370 nan 0.000 0.465 223 V N 1.062 120.890 119.914 -0.144 0.000 2.229 223 V HA -0.136 3.982 4.120 -0.004 0.000 0.243 223 V C 2.614 178.636 176.094 -0.121 0.000 1.042 223 V CA 2.073 64.314 62.300 -0.098 0.000 1.000 223 V CB -1.021 30.789 31.823 -0.021 0.000 0.637 223 V HN 0.234 nan 8.190 nan 0.000 0.446 224 G N -0.333 108.397 108.800 -0.117 0.000 2.550 224 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.222 224 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.222 224 G C 1.626 176.420 174.900 -0.177 0.000 1.113 224 G CA 1.220 46.260 45.100 -0.101 0.000 0.748 224 G HN 0.498 nan 8.290 nan 0.000 0.585 225 K N -0.061 120.116 120.400 -0.372 0.000 2.057 225 K HA -0.027 4.291 4.320 -0.004 0.000 0.206 225 K C 2.805 179.291 176.600 -0.191 0.000 1.050 225 K CA 0.919 56.941 56.287 -0.442 0.000 0.935 225 K CB -0.360 31.791 32.500 -0.582 0.000 0.715 225 K HN 0.288 nan 8.250 nan 0.000 0.439 226 G N 0.807 109.502 108.800 -0.175 0.000 2.421 226 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.217 226 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.217 226 G C 1.605 176.489 174.900 -0.027 0.000 1.143 226 G CA 0.695 45.734 45.100 -0.103 0.000 0.784 226 G HN 0.283 nan 8.290 nan 0.000 0.541 227 C N 0.837 120.120 119.300 -0.028 0.000 2.489 227 C HA 0.257 4.715 4.460 -0.004 0.000 0.279 227 C C 3.523 178.528 174.990 0.024 0.000 1.266 227 C CA 0.774 59.800 59.018 0.012 0.000 1.707 227 C CB -0.908 26.834 27.740 0.004 0.000 2.059 227 C HN 0.550 nan 8.230 nan 0.000 0.481 228 A N -0.062 122.746 122.820 -0.020 0.000 1.892 228 A HA -0.302 4.015 4.320 -0.004 0.000 0.218 228 A C 2.155 179.813 177.584 0.124 0.000 1.188 228 A CA 2.086 54.097 52.037 -0.044 0.000 0.631 228 A CB -0.882 17.934 19.000 -0.307 0.000 0.822 228 A HN 0.738 nan 8.150 nan 0.000 0.447 229 Q N -0.902 118.976 119.800 0.130 0.000 2.030 229 Q HA -0.196 4.142 4.340 -0.004 0.000 0.204 229 Q C 2.403 178.474 176.000 0.118 0.000 0.986 229 Q CA 1.696 57.596 55.803 0.161 0.000 0.843 229 Q CB -0.357 28.439 28.738 0.097 0.000 0.904 229 Q HN 0.665 nan 8.270 nan 0.000 0.420 230 A N 0.630 123.513 122.820 0.106 0.000 1.865 230 A HA -0.217 4.101 4.320 -0.004 0.000 0.217 230 A C 2.067 179.785 177.584 0.225 0.000 1.191 230 A CA 1.507 53.632 52.037 0.147 0.000 0.623 230 A CB -0.922 18.177 19.000 0.165 0.000 0.826 230 A HN 0.392 nan 8.150 nan 0.000 0.444 231 L N -1.119 120.219 121.223 0.192 0.000 1.989 231 L HA -0.220 4.118 4.340 -0.004 0.000 0.211 231 L C 2.842 179.827 176.870 0.191 0.000 1.071 231 L CA 1.851 56.809 54.840 0.197 0.000 0.749 231 L CB -0.561 41.569 42.059 0.119 0.000 0.890 231 L HN 0.402 nan 8.230 nan 0.000 0.431 232 R N 0.426 121.032 120.500 0.177 0.000 2.112 232 R HA -0.196 4.141 4.340 -0.004 0.000 0.242 232 R C 2.106 178.448 176.300 0.070 0.000 1.137 232 R CA 1.940 58.129 56.100 0.148 0.000 0.944 232 R CB -0.870 29.555 30.300 0.208 0.000 0.857 232 R HN 0.480 nan 8.270 nan 0.000 0.435 233 G N -1.005 107.808 108.800 0.023 0.000 2.535 233 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.218 233 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.218 233 G C 0.806 175.567 174.900 -0.231 0.000 1.122 233 G CA 0.186 45.212 45.100 -0.124 0.000 0.769 233 G HN 0.278 nan 8.290 nan 0.000 0.549 234 F N 0.215 120.184 119.950 0.032 0.000 2.639 234 F HA 0.386 4.911 4.527 -0.004 0.000 0.302 234 F C 1.690 177.502 175.800 0.020 0.000 1.097 234 F CA -0.309 57.706 58.000 0.025 0.000 1.294 234 F CB 0.686 39.702 39.000 0.027 0.000 1.027 234 F HN 0.188 nan 8.300 nan 0.000 0.550 235 G N 0.566 109.455 108.800 0.149 0.000 2.132 235 G HA2 -0.040 3.918 3.960 -0.004 0.000 0.228 235 G HA3 -0.040 3.918 3.960 -0.004 0.000 0.228 235 G C 0.188 175.141 174.900 0.089 0.000 1.000 235 G CA -0.063 45.096 45.100 0.098 0.000 0.693 235 G HN 0.637 nan 8.290 nan 0.000 0.515 236 A N -0.467 122.416 122.820 0.105 0.000 2.295 236 A HA 0.863 5.181 4.320 -0.004 0.000 0.318 236 A C 0.503 178.127 177.584 0.067 0.000 1.134 236 A CA -0.225 51.860 52.037 0.079 0.000 0.827 236 A CB 0.726 19.780 19.000 0.090 0.000 1.136 236 A HN 0.707 nan 8.150 nan 0.000 0.493 237 R N 1.915 122.440 120.500 0.042 0.000 2.287 237 R HA 0.446 4.783 4.340 -0.004 0.000 0.327 237 R C -1.271 175.060 176.300 0.052 0.000 1.109 237 R CA -0.200 55.923 56.100 0.038 0.000 1.013 237 R CB -0.009 30.298 30.300 0.010 0.000 1.126 237 R HN 0.483 nan 8.270 nan 0.000 0.503 238 V N 6.656 126.654 119.914 0.139 0.000 2.508 238 V HA 0.217 4.335 4.120 -0.004 0.000 0.281 238 V C 0.530 176.711 176.094 0.145 0.000 1.041 238 V CA -0.138 62.249 62.300 0.144 0.000 1.016 238 V CB 0.857 32.831 31.823 0.253 0.000 0.984 238 V HN 0.643 nan 8.190 nan 0.000 0.478 239 I N 5.918 126.482 120.570 -0.011 0.000 2.433 239 I HA 0.525 4.692 4.170 -0.004 0.000 0.292 239 I C -0.390 175.662 176.117 -0.109 0.000 1.001 239 I CA -0.399 60.878 61.300 -0.039 0.000 1.119 239 I CB 1.964 39.918 38.000 -0.077 0.000 1.289 239 I HN 0.449 nan 8.210 nan 0.000 0.438 240 I N 4.159 124.654 120.570 -0.124 0.000 2.603 240 I HA 0.373 4.541 4.170 -0.004 0.000 0.300 240 I C 0.044 176.094 176.117 -0.111 0.000 1.017 240 I CA -0.314 60.892 61.300 -0.157 0.000 1.098 240 I CB 2.394 40.225 38.000 -0.280 0.000 1.279 240 I HN 0.565 nan 8.210 nan 0.000 0.437 241 T N 2.825 117.329 114.554 -0.083 0.000 2.807 241 T HA 0.599 4.947 4.350 -0.004 0.000 0.279 241 T C -0.659 174.021 174.700 -0.034 0.000 0.993 241 T CA -0.554 61.510 62.100 -0.060 0.000 0.970 241 T CB 1.660 70.493 68.868 -0.059 0.000 0.950 241 T HN 0.470 nan 8.240 nan 0.000 0.441 242 E N 2.145 122.329 120.200 -0.027 0.000 2.408 242 E HA 0.442 4.790 4.350 -0.004 0.000 0.275 242 E C 0.226 176.827 176.600 0.001 0.000 0.935 242 E CA -0.652 55.747 56.400 -0.002 0.000 0.775 242 E CB 2.038 31.739 29.700 0.001 0.000 1.277 242 E HN 0.786 nan 8.360 nan 0.000 0.455 243 I N -2.269 118.309 120.570 0.013 0.000 4.288 243 I HA 0.339 4.506 4.170 -0.004 0.000 0.331 243 I C 0.462 176.588 176.117 0.016 0.000 1.322 243 I CA -0.140 61.168 61.300 0.013 0.000 1.149 243 I CB 0.487 38.498 38.000 0.018 0.000 1.112 243 I HN 0.064 nan 8.210 nan 0.000 0.403 244 D N 2.918 123.331 120.400 0.022 0.000 2.232 244 D HA 0.291 4.929 4.640 -0.004 0.000 0.242 244 D C -1.626 174.685 176.300 0.018 0.000 1.093 244 D CA -2.481 51.533 54.000 0.023 0.000 0.845 244 D CB 2.257 43.077 40.800 0.033 0.000 1.124 244 D HN -0.070 nan 8.370 nan 0.000 0.467 245 P HA -0.072 nan 4.420 nan 0.000 0.217 245 P C 1.881 179.188 177.300 0.011 0.000 1.151 245 P CA 0.669 63.773 63.100 0.007 0.000 0.828 245 P CB 0.690 32.393 31.700 0.005 0.000 0.788 246 I N 0.159 120.740 120.570 0.019 0.000 2.113 246 I HA -0.221 3.947 4.170 -0.004 0.000 0.238 246 I C 2.388 178.532 176.117 0.046 0.000 1.070 246 I CA 1.386 62.702 61.300 0.026 0.000 1.332 246 I CB -0.688 37.326 38.000 0.024 0.000 1.044 246 I HN -0.054 nan 8.210 nan 0.000 0.402 247 N N 0.978 119.717 118.700 0.066 0.000 2.223 247 N HA -0.131 4.607 4.740 -0.004 0.000 0.185 247 N C 1.808 177.372 175.510 0.090 0.000 1.016 247 N CA 1.515 54.648 53.050 0.139 0.000 0.863 247 N CB -0.155 38.424 38.487 0.154 0.000 0.983 247 N HN 0.342 nan 8.380 nan 0.000 0.429 248 A N 0.690 123.520 122.820 0.016 0.000 2.067 248 A HA -0.058 4.260 4.320 -0.004 0.000 0.219 248 A C 2.157 179.701 177.584 -0.066 0.000 1.158 248 A CA 0.679 52.684 52.037 -0.053 0.000 0.661 248 A CB -0.297 18.683 19.000 -0.033 0.000 0.801 248 A HN 0.166 nan 8.150 nan 0.000 0.452 249 L N -0.303 120.907 121.223 -0.022 0.000 2.095 249 L HA -0.082 4.256 4.340 -0.004 0.000 0.204 249 L C 2.479 179.343 176.870 -0.012 0.000 1.080 249 L CA 1.837 56.667 54.840 -0.016 0.000 0.759 249 L CB -0.654 41.406 42.059 0.002 0.000 0.914 249 L HN 0.478 nan 8.230 nan 0.000 0.439 250 Q N -0.659 119.157 119.800 0.027 0.000 2.084 250 Q HA -0.190 4.148 4.340 -0.004 0.000 0.202 250 Q C 2.221 178.220 176.000 -0.002 0.000 0.978 250 Q CA 1.629 57.485 55.803 0.088 0.000 0.844 250 Q CB -0.429 28.456 28.738 0.245 0.000 0.898 250 Q HN 0.627 nan 8.270 nan 0.000 0.426 251 A N 1.613 124.254 122.820 -0.298 0.000 1.845 251 A HA -0.152 4.165 4.320 -0.004 0.000 0.215 251 A C 2.416 179.922 177.584 -0.130 0.000 1.195 251 A CA 1.789 53.479 52.037 -0.578 0.000 0.616 251 A CB -1.037 17.429 19.000 -0.890 0.000 0.832 251 A HN 0.402 nan 8.150 nan 0.000 0.443 252 A N -1.040 121.715 122.820 -0.109 0.000 1.917 252 A HA -0.187 4.131 4.320 -0.004 0.000 0.219 252 A C 2.126 179.690 177.584 -0.034 0.000 1.182 252 A CA 2.125 54.131 52.037 -0.051 0.000 0.633 252 A CB -0.532 18.440 19.000 -0.047 0.000 0.819 252 A HN 0.444 nan 8.150 nan 0.000 0.448 253 M N -0.228 119.359 119.600 -0.022 0.000 2.460 253 M HA -0.045 4.432 4.480 -0.004 0.000 0.263 253 M C 0.805 177.099 176.300 -0.009 0.000 1.071 253 M CA 0.966 56.261 55.300 -0.008 0.000 1.096 253 M CB -0.839 31.767 32.600 0.010 0.000 1.408 253 M HN 0.373 nan 8.290 nan 0.000 0.463 254 E N -0.442 119.759 120.200 0.003 0.000 2.465 254 E HA 0.263 4.611 4.350 -0.004 0.000 0.195 254 E C 0.981 177.454 176.600 -0.212 0.000 1.028 254 E CA 0.256 56.640 56.400 -0.027 0.000 0.899 254 E CB 0.153 29.937 29.700 0.140 0.000 1.032 254 E HN 0.562 nan 8.360 nan 0.000 0.468 255 G N 1.482 110.184 108.800 -0.164 0.000 2.160 255 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.244 255 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.244 255 G C -0.468 174.261 174.900 -0.285 0.000 1.022 255 G CA -0.064 44.906 45.100 -0.217 0.000 0.741 255 G HN 0.186 nan 8.290 nan 0.000 0.508 256 Y N 0.201 120.441 120.300 -0.101 0.000 2.331 256 Y HA 0.509 5.057 4.550 -0.004 0.000 0.338 256 Y C 0.610 176.438 175.900 -0.121 0.000 0.992 256 Y CA -1.260 56.769 58.100 -0.118 0.000 1.121 256 Y CB 1.315 39.665 38.460 -0.183 0.000 1.184 256 Y HN 0.292 nan 8.280 nan 0.000 0.469 257 E N 3.130 123.371 120.200 0.068 0.000 2.290 257 E HA 0.357 4.705 4.350 -0.004 0.000 0.277 257 E C -1.384 175.204 176.600 -0.020 0.000 1.035 257 E CA -0.279 56.124 56.400 0.005 0.000 0.873 257 E CB 0.636 30.332 29.700 -0.007 0.000 1.029 257 E HN 0.434 nan 8.360 nan 0.000 0.419 258 V N 5.201 125.090 119.914 -0.043 0.000 2.370 258 V HA 0.404 4.521 4.120 -0.004 0.000 0.283 258 V C 0.047 176.111 176.094 -0.049 0.000 1.023 258 V CA -0.430 61.831 62.300 -0.065 0.000 0.857 258 V CB 1.283 33.055 31.823 -0.084 0.000 0.985 258 V HN 0.865 nan 8.190 nan 0.000 0.443 259 T N 0.966 115.489 114.554 -0.052 0.000 2.647 259 T HA 0.525 4.873 4.350 -0.004 0.000 0.295 259 T C -0.137 174.534 174.700 -0.048 0.000 1.126 259 T CA -0.697 61.377 62.100 -0.043 0.000 1.040 259 T CB 1.748 70.593 68.868 -0.039 0.000 1.472 259 T HN 0.683 nan 8.240 nan 0.000 0.500 260 T N -0.721 113.807 114.554 -0.043 0.000 2.909 260 T HA 0.427 4.775 4.350 -0.004 0.000 0.286 260 T C 1.121 175.771 174.700 -0.082 0.000 1.002 260 T CA -0.750 61.321 62.100 -0.048 0.000 1.074 260 T CB 1.025 69.877 68.868 -0.026 0.000 0.984 260 T HN 0.511 nan 8.240 nan 0.000 0.495 261 M N 1.256 120.775 119.600 -0.135 0.000 2.435 261 M HA -0.046 4.432 4.480 -0.004 0.000 0.262 261 M C 0.991 177.084 176.300 -0.345 0.000 1.065 261 M CA 1.468 56.602 55.300 -0.278 0.000 1.076 261 M CB -0.989 31.343 32.600 -0.446 0.000 1.403 261 M HN 0.691 nan 8.290 nan 0.000 0.454 262 D N -0.062 120.253 120.400 -0.142 0.000 2.219 262 D HA -0.122 4.516 4.640 -0.004 0.000 0.205 262 D C 1.863 178.163 176.300 -0.000 0.000 0.970 262 D CA 1.072 55.078 54.000 0.011 0.000 0.851 262 D CB 0.017 40.858 40.800 0.068 0.000 0.943 262 D HN 0.517 nan 8.370 nan 0.000 0.488 263 E N -0.045 120.140 120.200 -0.025 0.000 2.132 263 E HA 0.144 4.491 4.350 -0.004 0.000 0.193 263 E C 2.092 178.688 176.600 -0.007 0.000 0.951 263 E CA 0.424 56.819 56.400 -0.008 0.000 0.843 263 E CB -0.096 29.598 29.700 -0.011 0.000 0.807 263 E HN 0.128 nan 8.360 nan 0.000 0.467 264 A N 2.054 124.856 122.820 -0.031 0.000 1.940 264 A HA -0.218 4.100 4.320 -0.004 0.000 0.219 264 A C 2.594 180.214 177.584 0.059 0.000 1.176 264 A CA 1.698 53.719 52.037 -0.027 0.000 0.631 264 A CB -1.337 17.615 19.000 -0.080 0.000 0.814 264 A HN 0.535 nan 8.150 nan 0.000 0.446 265 C N -0.081 119.275 119.300 0.094 0.000 2.398 265 C HA -0.144 4.314 4.460 -0.004 0.000 0.279 265 C C 2.166 177.291 174.990 0.226 0.000 1.250 265 C CA 1.316 60.470 59.018 0.227 0.000 1.786 265 C CB -1.438 26.294 27.740 -0.014 0.000 2.018 265 C HN 0.622 nan 8.230 nan 0.000 0.494 266 K N 0.867 121.342 120.400 0.125 0.000 2.487 266 K HA 0.071 4.389 4.320 -0.004 0.000 0.192 266 K C 1.883 178.554 176.600 0.118 0.000 1.027 266 K CA 1.088 57.443 56.287 0.113 0.000 1.054 266 K CB -0.040 32.501 32.500 0.068 0.000 0.824 266 K HN 0.773 nan 8.250 nan 0.000 0.510 267 E N 0.948 121.212 120.200 0.108 0.000 2.367 267 E HA 0.056 4.403 4.350 -0.004 0.000 0.204 267 E C 0.791 177.410 176.600 0.031 0.000 0.840 267 E CA -0.096 56.339 56.400 0.058 0.000 1.051 267 E CB 0.412 30.118 29.700 0.011 0.000 1.051 267 E HN 0.240 nan 8.360 nan 0.000 0.509 268 G N 0.318 109.086 108.800 -0.054 0.000 2.636 268 G HA2 0.019 3.977 3.960 -0.004 0.000 0.246 268 G HA3 0.019 3.977 3.960 -0.004 0.000 0.246 268 G C 0.269 175.180 174.900 0.018 0.000 1.216 268 G CA -0.190 44.753 45.100 -0.261 0.000 0.854 268 G HN 0.242 nan 8.290 nan 0.000 0.572 269 N N -0.759 117.933 118.700 -0.013 0.000 2.360 269 N HA 0.085 4.823 4.740 -0.004 0.000 0.211 269 N C 0.040 175.668 175.510 0.198 0.000 1.147 269 N CA 0.211 53.356 53.050 0.158 0.000 0.866 269 N CB 1.285 39.822 38.487 0.084 0.000 1.206 269 N HN 0.331 nan 8.380 nan 0.000 0.478 270 I N 1.513 122.100 120.570 0.028 0.000 2.410 270 I HA 0.323 4.491 4.170 -0.004 0.000 0.286 270 I C -1.290 174.792 176.117 -0.059 0.000 1.009 270 I CA -0.592 60.755 61.300 0.078 0.000 1.111 270 I CB 1.191 39.205 38.000 0.024 0.000 1.262 270 I HN -0.241 nan 8.210 nan 0.000 0.443 271 F N 6.083 126.048 119.950 0.025 0.000 2.426 271 F HA 0.548 5.073 4.527 -0.004 0.000 0.348 271 F C -0.105 175.701 175.800 0.009 0.000 1.124 271 F CA -0.854 57.146 58.000 -0.000 0.000 1.008 271 F CB 1.742 40.729 39.000 -0.022 0.000 1.139 271 F HN -0.021 nan 8.300 nan 0.000 0.452 272 V N 1.703 121.678 119.914 0.103 0.000 2.483 272 V HA 0.475 4.593 4.120 -0.004 0.000 0.297 272 V C -0.198 175.932 176.094 0.060 0.000 1.027 272 V CA -0.927 61.420 62.300 0.078 0.000 0.855 272 V CB 1.698 33.545 31.823 0.041 0.000 0.995 272 V HN 0.767 nan 8.190 nan 0.000 0.424 273 T N 0.326 114.922 114.554 0.069 0.000 2.743 273 T HA 0.400 4.747 4.350 -0.004 0.000 0.292 273 T C 0.697 175.424 174.700 0.046 0.000 0.972 273 T CA 0.272 62.404 62.100 0.053 0.000 0.967 273 T CB 1.205 70.108 68.868 0.058 0.000 0.926 273 T HN 0.911 nan 8.240 nan 0.000 0.459 274 T N 0.484 115.058 114.554 0.033 0.000 3.084 274 T HA 0.258 4.606 4.350 -0.004 0.000 0.270 274 T C 0.776 175.494 174.700 0.031 0.000 1.008 274 T CA -0.297 61.820 62.100 0.029 0.000 0.900 274 T CB -0.066 68.809 68.868 0.011 0.000 1.084 274 T HN 0.586 nan 8.240 nan 0.000 0.538 275 T N 1.110 115.685 114.554 0.035 0.000 2.732 275 T HA 0.517 4.865 4.350 -0.004 0.000 0.287 275 T C 1.296 176.024 174.700 0.046 0.000 0.993 275 T CA 0.140 62.262 62.100 0.037 0.000 0.966 275 T CB 0.652 69.540 68.868 0.034 0.000 1.047 275 T HN 0.384 nan 8.240 nan 0.000 0.527 276 G N -0.848 107.977 108.800 0.041 0.000 3.735 276 G HA2 0.322 4.280 3.960 -0.004 0.000 0.283 276 G HA3 0.322 4.280 3.960 -0.004 0.000 0.283 276 G C 0.139 175.060 174.900 0.036 0.000 1.007 276 G CA -0.174 44.956 45.100 0.050 0.000 0.821 276 G HN 0.796 nan 8.290 nan 0.000 0.505 277 C N 1.244 120.563 119.300 0.032 0.000 2.358 277 C HA 0.774 5.232 4.460 -0.004 0.000 0.354 277 C C 0.864 175.875 174.990 0.035 0.000 1.183 277 C CA -0.657 58.374 59.018 0.023 0.000 2.150 277 C CB 0.925 28.676 27.740 0.019 0.000 2.361 277 C HN 0.405 nan 8.230 nan 0.000 0.535 278 V N 2.306 122.237 119.914 0.028 0.000 2.834 278 V HA 0.505 4.623 4.120 -0.004 0.000 0.301 278 V C -0.230 175.878 176.094 0.024 0.000 1.066 278 V CA -0.174 62.144 62.300 0.030 0.000 1.052 278 V CB 1.022 32.858 31.823 0.022 0.000 1.021 278 V HN 0.991 nan 8.190 nan 0.000 0.480 279 D N 0.841 121.254 120.400 0.022 0.000 2.739 279 D HA -0.154 4.484 4.640 -0.004 0.000 0.240 279 D C 0.361 176.673 176.300 0.020 0.000 1.114 279 D CA 0.673 54.678 54.000 0.008 0.000 0.695 279 D CB -1.067 39.731 40.800 -0.003 0.000 1.078 279 D HN 0.435 nan 8.370 nan 0.000 0.434 280 I N -0.394 120.192 120.570 0.027 0.000 2.385 280 I HA 0.071 4.239 4.170 -0.004 0.000 0.244 280 I C 1.475 177.625 176.117 0.055 0.000 1.089 280 I CA 0.758 62.079 61.300 0.035 0.000 1.410 280 I CB -0.130 37.885 38.000 0.024 0.000 1.117 280 I HN 0.212 nan 8.210 nan 0.000 0.429 281 I N 2.957 123.520 120.570 -0.011 0.000 2.359 281 I HA 0.192 4.360 4.170 -0.004 0.000 0.284 281 I C -0.689 175.278 176.117 -0.250 0.000 1.018 281 I CA -0.391 60.842 61.300 -0.112 0.000 1.173 281 I CB 1.250 39.046 38.000 -0.340 0.000 1.326 281 I HN -0.062 nan 8.210 nan 0.000 0.462 282 L N 4.396 125.417 121.223 -0.336 0.000 2.421 282 L HA 0.551 4.889 4.340 -0.004 0.000 0.267 282 L C 1.714 178.132 176.870 -0.752 0.000 1.036 282 L CA -0.158 54.386 54.840 -0.493 0.000 0.829 282 L CB 0.458 42.217 42.059 -0.501 0.000 1.437 282 L HN 0.514 nan 8.230 nan 0.000 0.488 283 G N -0.315 107.883 108.800 -1.005 0.000 2.470 283 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.220 283 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.220 283 G C 1.438 175.750 174.900 -0.980 0.000 1.121 283 G CA 0.829 44.784 45.100 -1.908 0.000 0.766 283 G HN 0.718 nan 8.290 nan 0.000 0.553 284 R N -0.742 119.358 120.500 -0.666 0.000 2.148 284 R HA 0.068 4.406 4.340 -0.004 0.000 0.223 284 R C 1.914 178.032 176.300 -0.303 0.000 1.088 284 R CA 1.517 57.378 56.100 -0.399 0.000 0.985 284 R CB -0.685 29.397 30.300 -0.364 0.000 0.880 284 R HN 0.520 nan 8.270 nan 0.000 0.451 285 H N -1.042 117.807 119.070 -0.369 0.000 2.399 285 H HA 0.087 4.641 4.556 -0.004 0.000 0.300 285 H C 1.347 176.443 175.328 -0.388 0.000 1.048 285 H CA 0.745 56.575 56.048 -0.363 0.000 1.370 285 H CB 0.045 29.525 29.762 -0.470 0.000 1.428 285 H HN 0.042 nan 8.280 nan 0.000 0.534 286 F N 1.794 121.524 119.950 -0.368 0.000 2.075 286 F HA -0.144 4.380 4.527 -0.004 0.000 0.297 286 F C 2.009 177.704 175.800 -0.176 0.000 1.113 286 F CA 1.386 59.172 58.000 -0.357 0.000 1.218 286 F CB -0.430 38.205 39.000 -0.608 0.000 0.984 286 F HN 0.137 nan 8.300 nan 0.000 0.472 287 E N -0.795 119.416 120.200 0.019 0.000 2.510 287 E HA -0.208 4.140 4.350 -0.004 0.000 0.202 287 E C 1.552 178.164 176.600 0.019 0.000 1.072 287 E CA 0.351 56.814 56.400 0.105 0.000 0.883 287 E CB -0.116 29.662 29.700 0.131 0.000 0.818 287 E HN 0.345 nan 8.360 nan 0.000 0.548 288 Q N -0.617 119.185 119.800 0.003 0.000 2.280 288 Q HA 0.189 4.526 4.340 -0.004 0.000 0.228 288 Q C 0.086 176.115 176.000 0.049 0.000 0.857 288 Q CA 0.022 55.830 55.803 0.009 0.000 0.939 288 Q CB 0.641 29.386 28.738 0.012 0.000 1.114 288 Q HN 0.129 nan 8.270 nan 0.000 0.514 289 M N 1.252 120.886 119.600 0.057 0.000 2.241 289 M HA 0.181 4.658 4.480 -0.004 0.000 0.335 289 M C 0.201 176.653 176.300 0.254 0.000 1.122 289 M CA -0.041 55.328 55.300 0.116 0.000 1.164 289 M CB 0.731 33.322 32.600 -0.014 0.000 1.459 289 M HN -0.108 nan 8.290 nan 0.000 0.461 290 K N 0.781 121.340 120.400 0.265 0.000 2.156 290 K HA 0.049 4.367 4.320 -0.004 0.000 0.242 290 K C -0.570 176.155 176.600 0.209 0.000 1.033 290 K CA -0.395 56.048 56.287 0.259 0.000 0.878 290 K CB 0.114 32.714 32.500 0.167 0.000 1.057 290 K HN 0.521 nan 8.250 nan 0.000 0.505 291 D N 0.986 121.370 120.400 -0.027 0.000 2.455 291 D HA -0.046 4.591 4.640 -0.004 0.000 0.241 291 D C -0.213 176.103 176.300 0.026 0.000 1.138 291 D CA 0.671 54.609 54.000 -0.103 0.000 0.877 291 D CB 0.248 40.889 40.800 -0.266 0.000 1.187 291 D HN 0.445 nan 8.370 nan 0.000 0.451 292 D N 1.057 121.492 120.400 0.059 0.000 2.837 292 D HA -0.196 4.441 4.640 -0.004 0.000 0.230 292 D C -0.670 175.698 176.300 0.114 0.000 1.152 292 D CA 0.954 55.000 54.000 0.077 0.000 0.736 292 D CB -1.198 39.629 40.800 0.044 0.000 1.084 292 D HN 0.515 nan 8.370 nan 0.000 0.429 293 A N 0.325 123.238 122.820 0.154 0.000 2.488 293 A HA 0.394 4.711 4.320 -0.004 0.000 0.249 293 A C 0.764 178.473 177.584 0.209 0.000 1.083 293 A CA 0.064 52.226 52.037 0.210 0.000 0.768 293 A CB 0.356 19.487 19.000 0.218 0.000 1.017 293 A HN 0.322 nan 8.150 nan 0.000 0.496 294 I N 3.207 123.920 120.570 0.238 0.000 2.301 294 I HA 0.211 4.378 4.170 -0.004 0.000 0.292 294 I C -0.389 175.889 176.117 0.269 0.000 1.046 294 I CA -0.056 61.370 61.300 0.209 0.000 1.282 294 I CB 1.200 39.292 38.000 0.154 0.000 1.409 294 I HN 0.296 nan 8.210 nan 0.000 0.484 295 V N 7.221 127.275 119.914 0.234 0.000 2.384 295 V HA 0.484 4.602 4.120 -0.004 0.000 0.287 295 V C -0.224 175.989 176.094 0.198 0.000 1.020 295 V CA -0.266 62.176 62.300 0.236 0.000 0.850 295 V CB 1.403 33.381 31.823 0.258 0.000 0.987 295 V HN 0.991 nan 8.190 nan 0.000 0.436 296 C N 3.333 122.736 119.300 0.172 0.000 3.241 296 C HA 0.861 5.318 4.460 -0.004 0.000 0.312 296 C C -0.773 174.285 174.990 0.112 0.000 1.350 296 C CA -1.210 57.886 59.018 0.130 0.000 1.415 296 C CB 1.249 29.050 27.740 0.102 0.000 1.770 296 C HN 0.868 nan 8.230 nan 0.000 0.466 297 N N -0.357 118.399 118.700 0.093 0.000 2.249 297 N HA 0.638 5.376 4.740 -0.004 0.000 0.296 297 N C -0.577 174.968 175.510 0.059 0.000 1.051 297 N CA -0.752 52.345 53.050 0.079 0.000 0.815 297 N CB 1.868 40.405 38.487 0.084 0.000 1.487 297 N HN 0.911 nan 8.380 nan 0.000 0.475 298 I N 1.512 122.112 120.570 0.051 0.000 4.082 298 I HA 0.462 4.630 4.170 -0.004 0.000 0.337 298 I C 0.727 176.864 176.117 0.034 0.000 1.352 298 I CA -0.332 60.990 61.300 0.038 0.000 1.097 298 I CB 0.002 38.030 38.000 0.047 0.000 1.048 298 I HN 0.682 nan 8.210 nan 0.000 0.393 299 G N -0.397 108.431 108.800 0.045 0.000 2.491 299 G HA2 -0.053 3.905 3.960 -0.004 0.000 0.242 299 G HA3 -0.053 3.905 3.960 -0.004 0.000 0.242 299 G C 0.444 175.369 174.900 0.042 0.000 1.266 299 G CA 0.164 45.298 45.100 0.056 0.000 0.844 299 G HN 0.437 nan 8.290 nan 0.000 0.571 300 H N 1.803 120.837 119.070 -0.060 0.000 2.296 300 H HA -0.136 4.418 4.556 -0.004 0.000 0.291 300 H C 0.372 175.585 175.328 -0.192 0.000 1.074 300 H CA 1.731 57.667 56.048 -0.186 0.000 1.176 300 H CB -0.186 29.350 29.762 -0.377 0.000 1.357 300 H HN 0.335 nan 8.280 nan 0.000 0.520 301 F N 1.474 121.494 119.950 0.117 0.000 2.384 301 F HA 0.126 4.651 4.527 -0.004 0.000 0.338 301 F C 0.293 176.105 175.800 0.020 0.000 1.103 301 F CA -1.015 57.006 58.000 0.035 0.000 1.157 301 F CB 0.707 39.775 39.000 0.114 0.000 1.167 301 F HN 0.336 nan 8.300 nan 0.000 0.529 302 D N 2.467 122.998 120.400 0.218 0.000 2.551 302 D HA 0.090 4.728 4.640 -0.004 0.000 0.223 302 D C 0.685 177.062 176.300 0.129 0.000 1.144 302 D CA 0.104 54.189 54.000 0.142 0.000 1.025 302 D CB 0.331 41.204 40.800 0.122 0.000 1.085 302 D HN 0.404 nan 8.370 nan 0.000 0.506 303 V N -1.613 118.378 119.914 0.128 0.000 3.502 303 V HA 0.077 4.194 4.120 -0.004 0.000 0.288 303 V C 1.594 177.733 176.094 0.076 0.000 1.461 303 V CA -0.094 62.261 62.300 0.092 0.000 1.029 303 V CB 0.096 31.971 31.823 0.086 0.000 0.843 303 V HN 0.230 nan 8.190 nan 0.000 0.438 304 E N 2.073 122.322 120.200 0.082 0.000 2.042 304 E HA 0.156 4.503 4.350 -0.004 0.000 0.189 304 E C 0.659 177.295 176.600 0.059 0.000 0.974 304 E CA 0.683 57.122 56.400 0.064 0.000 0.806 304 E CB 0.077 29.815 29.700 0.063 0.000 0.769 304 E HN 0.578 nan 8.360 nan 0.000 0.451 305 I N 2.755 123.374 120.570 0.081 0.000 2.395 305 I HA 0.059 4.227 4.170 -0.004 0.000 0.289 305 I C -0.096 176.105 176.117 0.140 0.000 1.023 305 I CA -0.499 60.860 61.300 0.099 0.000 1.350 305 I CB 0.845 38.931 38.000 0.144 0.000 1.409 305 I HN -0.119 nan 8.210 nan 0.000 0.507 306 D N 6.162 126.661 120.400 0.164 0.000 2.551 306 D HA 0.112 4.750 4.640 -0.004 0.000 0.223 306 D C 1.021 177.476 176.300 0.258 0.000 1.144 306 D CA -0.008 54.105 54.000 0.188 0.000 1.025 306 D CB 0.618 41.508 40.800 0.151 0.000 1.085 306 D HN 0.279 nan 8.370 nan 0.000 0.506 307 V N 3.025 123.052 119.914 0.189 0.000 2.332 307 V HA -0.330 3.788 4.120 -0.004 0.000 0.248 307 V C 2.117 178.261 176.094 0.084 0.000 1.055 307 V CA 1.726 64.103 62.300 0.127 0.000 1.038 307 V CB -0.328 31.583 31.823 0.146 0.000 0.651 307 V HN 0.425 nan 8.190 nan 0.000 0.450 308 K N -0.461 120.009 120.400 0.117 0.000 2.015 308 K HA -0.293 4.025 4.320 -0.004 0.000 0.216 308 K C 1.734 178.380 176.600 0.077 0.000 1.052 308 K CA 2.279 58.620 56.287 0.091 0.000 0.937 308 K CB -0.937 31.621 32.500 0.096 0.000 0.719 308 K HN 0.620 nan 8.250 nan 0.000 0.446 309 W N 1.496 122.769 121.300 -0.045 0.000 2.304 309 W HA -0.257 4.401 4.660 -0.004 0.000 0.315 309 W C 1.642 178.059 176.519 -0.171 0.000 1.233 309 W CA 1.621 58.926 57.345 -0.066 0.000 1.261 309 W CB -0.345 29.109 29.460 -0.011 0.000 1.150 309 W HN 0.062 nan 8.180 nan 0.000 0.494 310 L N 0.797 122.040 121.223 0.034 0.000 2.042 310 L HA -0.298 4.040 4.340 -0.004 0.000 0.210 310 L C 2.061 178.645 176.870 -0.476 0.000 1.076 310 L CA 1.748 56.280 54.840 -0.513 0.000 0.749 310 L CB -0.765 40.664 42.059 -1.050 0.000 0.893 310 L HN 0.056 nan 8.230 nan 0.000 0.432 311 N N -0.616 117.972 118.700 -0.188 0.000 2.494 311 N HA -0.108 4.630 4.740 -0.004 0.000 0.182 311 N C 1.343 176.791 175.510 -0.103 0.000 1.076 311 N CA 0.736 53.782 53.050 -0.005 0.000 0.908 311 N CB 0.173 38.711 38.487 0.084 0.000 0.967 311 N HN 0.451 nan 8.380 nan 0.000 0.449 312 E N -0.555 119.512 120.200 -0.221 0.000 2.431 312 E HA 0.189 4.537 4.350 -0.004 0.000 0.200 312 E C 0.532 176.915 176.600 -0.361 0.000 0.995 312 E CA 0.074 56.337 56.400 -0.230 0.000 0.915 312 E CB 0.387 29.977 29.700 -0.182 0.000 0.930 312 E HN 0.305 nan 8.360 nan 0.000 0.496 313 N N 0.085 118.419 118.700 -0.611 0.000 2.159 313 N HA 0.133 4.871 4.740 -0.004 0.000 0.217 313 N C -0.167 175.036 175.510 -0.513 0.000 1.223 313 N CA -0.059 52.581 53.050 -0.684 0.000 0.896 313 N CB 1.380 39.113 38.487 -1.258 0.000 1.064 313 N HN -0.078 nan 8.380 nan 0.000 0.518 314 A N 0.822 123.406 122.820 -0.394 0.000 2.425 314 A HA 0.236 4.554 4.320 -0.004 0.000 0.249 314 A C 1.497 179.022 177.584 -0.099 0.000 1.084 314 A CA -0.163 51.763 52.037 -0.185 0.000 0.781 314 A CB 0.725 19.737 19.000 0.021 0.000 1.019 314 A HN -0.032 nan 8.150 nan 0.000 0.490 315 V N 1.282 121.163 119.914 -0.055 0.000 2.548 315 V HA -0.002 4.115 4.120 -0.004 0.000 0.249 315 V C 1.070 177.152 176.094 -0.020 0.000 1.055 315 V CA 2.077 64.355 62.300 -0.037 0.000 1.065 315 V CB -0.531 31.283 31.823 -0.015 0.000 0.681 315 V HN 0.905 nan 8.190 nan 0.000 0.462 316 E N -0.659 119.540 120.200 -0.001 0.000 2.372 316 E HA 0.455 4.803 4.350 -0.004 0.000 0.279 316 E C -1.160 175.434 176.600 -0.011 0.000 0.946 316 E CA -0.704 55.691 56.400 -0.009 0.000 0.769 316 E CB 2.300 31.994 29.700 -0.011 0.000 1.230 316 E HN 0.184 nan 8.360 nan 0.000 0.442 317 K N 2.298 122.663 120.400 -0.059 0.000 2.471 317 K HA 0.533 4.851 4.320 -0.004 0.000 0.252 317 K C -1.932 174.575 176.600 -0.155 0.000 0.938 317 K CA -0.586 55.600 56.287 -0.168 0.000 0.796 317 K CB 1.728 34.108 32.500 -0.200 0.000 1.161 317 K HN 0.185 nan 8.250 nan 0.000 0.425 318 V N 4.022 123.826 119.914 -0.184 0.000 2.577 318 V HA 0.300 4.418 4.120 -0.004 0.000 0.303 318 V C -0.483 175.521 176.094 -0.149 0.000 1.042 318 V CA -1.048 61.175 62.300 -0.128 0.000 0.872 318 V CB 1.594 33.367 31.823 -0.083 0.000 0.998 318 V HN 0.899 nan 8.190 nan 0.000 0.423 319 N N 3.886 122.515 118.700 -0.119 0.000 2.458 319 N HA 0.196 4.933 4.740 -0.004 0.000 0.270 319 N C 0.324 175.787 175.510 -0.078 0.000 1.102 319 N CA -0.666 52.319 53.050 -0.109 0.000 0.967 319 N CB 1.084 39.521 38.487 -0.084 0.000 1.078 319 N HN 0.532 nan 8.380 nan 0.000 0.471 320 I N 2.655 123.180 120.570 -0.075 0.000 2.270 320 I HA -0.019 4.149 4.170 -0.004 0.000 0.239 320 I C 1.045 177.136 176.117 -0.043 0.000 1.080 320 I CA 1.524 62.793 61.300 -0.052 0.000 1.383 320 I CB -0.957 37.016 38.000 -0.044 0.000 1.097 320 I HN 0.705 nan 8.210 nan 0.000 0.420 321 K N 0.297 120.668 120.400 -0.047 0.000 2.617 321 K HA 0.351 4.669 4.320 -0.004 0.000 0.293 321 K C -3.164 173.405 176.600 -0.051 0.000 1.034 321 K CA -1.420 54.843 56.287 -0.039 0.000 0.884 321 K CB 1.301 33.784 32.500 -0.029 0.000 1.541 321 K HN -0.313 nan 8.250 nan 0.000 0.409 322 P HA -0.039 nan 4.420 nan 0.000 0.259 322 P C -0.844 176.390 177.300 -0.110 0.000 1.163 322 P CA 0.943 64.005 63.100 -0.064 0.000 0.760 322 P CB 0.212 31.894 31.700 -0.031 0.000 0.762 323 Q N -0.528 119.165 119.800 -0.179 0.000 2.489 323 Q HA -0.141 4.197 4.340 -0.004 0.000 0.259 323 Q C -0.785 175.138 176.000 -0.129 0.000 0.934 323 Q CA 1.058 56.721 55.803 -0.232 0.000 1.131 323 Q CB -2.074 26.505 28.738 -0.266 0.000 1.472 323 Q HN 0.305 nan 8.270 nan 0.000 0.560 324 V N 0.143 119.999 119.914 -0.097 0.000 2.509 324 V HA 0.533 4.651 4.120 -0.004 0.000 0.289 324 V C -0.418 175.625 176.094 -0.085 0.000 1.026 324 V CA -0.867 61.393 62.300 -0.066 0.000 0.872 324 V CB 2.145 33.940 31.823 -0.047 0.000 1.017 324 V HN 0.066 nan 8.190 nan 0.000 0.436 325 D N 3.201 123.540 120.400 -0.102 0.000 2.619 325 D HA 0.503 5.141 4.640 -0.004 0.000 0.241 325 D C -0.591 175.578 176.300 -0.218 0.000 1.087 325 D CA -0.707 53.170 54.000 -0.205 0.000 0.851 325 D CB 3.189 43.794 40.800 -0.325 0.000 1.474 325 D HN 0.368 nan 8.370 nan 0.000 0.478 326 R N 1.966 122.326 120.500 -0.234 0.000 2.288 326 R HA 0.305 4.643 4.340 -0.004 0.000 0.326 326 R C -0.803 175.388 176.300 -0.183 0.000 0.959 326 R CA -0.468 55.554 56.100 -0.130 0.000 0.834 326 R CB 0.556 30.821 30.300 -0.058 0.000 1.157 326 R HN 0.347 nan 8.270 nan 0.000 0.470 327 Y N 2.627 122.908 120.300 -0.032 0.000 2.295 327 Y HA 0.338 4.886 4.550 -0.004 0.000 0.331 327 Y C -0.019 175.866 175.900 -0.026 0.000 1.311 327 Y CA -0.594 57.476 58.100 -0.050 0.000 1.430 327 Y CB 0.878 39.281 38.460 -0.094 0.000 1.339 327 Y HN 0.353 nan 8.280 nan 0.000 0.552 328 L N 2.393 123.709 121.223 0.154 0.000 2.518 328 L HA 0.458 4.796 4.340 -0.004 0.000 0.262 328 L C -1.646 175.264 176.870 0.067 0.000 0.982 328 L CA -0.311 54.584 54.840 0.092 0.000 0.873 328 L CB 0.430 42.519 42.059 0.050 0.000 1.198 328 L HN 0.517 nan 8.230 nan 0.000 0.427 329 L N 3.930 125.202 121.223 0.082 0.000 2.453 329 L HA 0.331 4.669 4.340 -0.004 0.000 0.261 329 L C 1.361 178.255 176.870 0.040 0.000 1.179 329 L CA -0.433 54.435 54.840 0.048 0.000 0.813 329 L CB 0.534 42.660 42.059 0.112 0.000 1.110 329 L HN 0.625 nan 8.230 nan 0.000 0.466 330 K N 0.937 121.342 120.400 0.008 0.000 2.360 330 K HA -0.170 4.148 4.320 -0.004 0.000 0.201 330 K C 1.075 177.691 176.600 0.026 0.000 1.046 330 K CA 1.347 57.639 56.287 0.008 0.000 0.940 330 K CB -0.386 32.107 32.500 -0.011 0.000 0.748 330 K HN 0.607 nan 8.250 nan 0.000 0.465 331 N N -0.052 118.667 118.700 0.032 0.000 2.383 331 N HA 0.004 4.741 4.740 -0.004 0.000 0.192 331 N C 1.002 176.568 175.510 0.092 0.000 1.141 331 N CA 0.785 53.843 53.050 0.013 0.000 0.851 331 N CB 0.604 39.038 38.487 -0.090 0.000 0.976 331 N HN 0.225 nan 8.380 nan 0.000 0.465 332 G N -0.991 107.882 108.800 0.122 0.000 2.241 332 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.244 332 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.244 332 G C -0.138 174.900 174.900 0.229 0.000 0.998 332 G CA 0.205 45.401 45.100 0.159 0.000 0.621 332 G HN 0.624 nan 8.290 nan 0.000 0.519 333 H N 0.395 119.499 119.070 0.056 0.000 2.615 333 H HA 0.522 5.076 4.556 -0.004 0.000 0.363 333 H C 0.669 176.040 175.328 0.071 0.000 1.148 333 H CA -0.173 55.915 56.048 0.066 0.000 1.401 333 H CB 0.843 30.653 29.762 0.079 0.000 1.461 333 H HN 0.194 nan 8.280 nan 0.000 0.588 334 R N 1.301 121.892 120.500 0.151 0.000 2.643 334 R HA 0.415 4.753 4.340 -0.004 0.000 0.272 334 R C -0.807 175.581 176.300 0.146 0.000 0.995 334 R CA -0.455 55.718 56.100 0.122 0.000 1.032 334 R CB 0.900 31.241 30.300 0.068 0.000 1.126 334 R HN 0.434 nan 8.270 nan 0.000 0.505 335 I N 3.195 123.860 120.570 0.158 0.000 2.686 335 I HA 0.353 4.521 4.170 -0.004 0.000 0.295 335 I C -0.590 175.641 176.117 0.190 0.000 1.114 335 I CA -0.515 60.891 61.300 0.177 0.000 1.038 335 I CB 2.084 40.171 38.000 0.145 0.000 1.238 335 I HN 0.581 nan 8.210 nan 0.000 0.420 336 I N 5.829 126.503 120.570 0.174 0.000 2.371 336 I HA 0.314 4.482 4.170 -0.004 0.000 0.282 336 I C -0.336 175.888 176.117 0.178 0.000 1.031 336 I CA -0.441 60.946 61.300 0.145 0.000 1.180 336 I CB 1.615 39.678 38.000 0.104 0.000 1.336 336 I HN 0.242 nan 8.210 nan 0.000 0.467 337 L N 7.291 128.639 121.223 0.208 0.000 2.292 337 L HA 0.536 4.873 4.340 -0.004 0.000 0.284 337 L C -0.710 176.237 176.870 0.128 0.000 1.065 337 L CA -0.560 54.415 54.840 0.225 0.000 0.806 337 L CB 1.365 43.662 42.059 0.397 0.000 1.175 337 L HN 0.512 nan 8.230 nan 0.000 0.431 338 L N 4.798 126.088 121.223 0.112 0.000 2.325 338 L HA 0.429 4.767 4.340 -0.004 0.000 0.278 338 L C 1.170 178.059 176.870 0.031 0.000 1.023 338 L CA -0.517 54.356 54.840 0.054 0.000 0.811 338 L CB 1.573 43.665 42.059 0.055 0.000 1.249 338 L HN 0.863 nan 8.230 nan 0.000 0.431 339 A N 2.001 124.794 122.820 -0.044 0.000 2.750 339 A HA -0.280 4.037 4.320 -0.004 0.000 0.298 339 A C 1.037 178.599 177.584 -0.037 0.000 1.500 339 A CA 1.516 53.481 52.037 -0.119 0.000 0.891 339 A CB -1.725 17.242 19.000 -0.055 0.000 0.972 339 A HN 1.013 nan 8.150 nan 0.000 0.531 340 E N -4.585 115.628 120.200 0.022 0.000 3.253 340 E HA -0.343 4.004 4.350 -0.004 0.000 0.284 340 E C 1.347 178.036 176.600 0.148 0.000 0.958 340 E CA 1.468 57.933 56.400 0.109 0.000 0.917 340 E CB -1.736 28.043 29.700 0.130 0.000 1.466 340 E HN 2.462 nan 8.360 nan 0.000 0.455 341 G N -0.018 108.861 108.800 0.131 0.000 2.352 341 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.204 341 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.204 341 G C 0.359 175.333 174.900 0.123 0.000 1.004 341 G CA -0.043 45.138 45.100 0.135 0.000 0.648 341 G HN 0.137 nan 8.290 nan 0.000 0.491 342 R N 0.462 121.051 120.500 0.148 0.000 2.863 342 R HA 0.418 4.756 4.340 -0.004 0.000 0.273 342 R C 0.448 176.798 176.300 0.083 0.000 1.057 342 R CA -0.500 55.680 56.100 0.134 0.000 1.191 342 R CB 0.140 30.593 30.300 0.255 0.000 1.104 342 R HN 0.200 nan 8.270 nan 0.000 0.519 343 L N 0.927 122.169 121.223 0.032 0.000 2.667 343 L HA -0.151 4.187 4.340 -0.004 0.000 0.296 343 L C 1.619 178.500 176.870 0.019 0.000 1.252 343 L CA 0.759 55.599 54.840 -0.001 0.000 0.891 343 L CB 0.045 42.063 42.059 -0.067 0.000 1.141 343 L HN 0.572 nan 8.230 nan 0.000 0.501 344 V N 3.877 123.802 119.914 0.018 0.000 2.426 344 V HA -0.104 4.013 4.120 -0.004 0.000 0.242 344 V C 2.038 178.139 176.094 0.011 0.000 1.036 344 V CA 1.341 63.654 62.300 0.022 0.000 1.044 344 V CB -0.253 31.593 31.823 0.037 0.000 0.688 344 V HN 1.118 nan 8.190 nan 0.000 0.462 345 N N 0.612 119.317 118.700 0.008 0.000 2.149 345 N HA -0.213 4.525 4.740 -0.004 0.000 0.188 345 N C 1.780 177.278 175.510 -0.020 0.000 1.019 345 N CA 2.295 55.351 53.050 0.010 0.000 0.857 345 N CB -0.635 37.871 38.487 0.032 0.000 0.997 345 N HN 0.527 nan 8.380 nan 0.000 0.426 346 L N -0.163 121.023 121.223 -0.062 0.000 2.168 346 L HA 0.182 4.519 4.340 -0.004 0.000 0.203 346 L C 2.633 179.509 176.870 0.012 0.000 1.078 346 L CA 0.862 55.663 54.840 -0.065 0.000 0.780 346 L CB -0.551 41.400 42.059 -0.179 0.000 0.939 346 L HN 0.286 nan 8.230 nan 0.000 0.451 347 G N -1.220 107.596 108.800 0.026 0.000 2.432 347 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.219 347 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.219 347 G C 1.272 176.169 174.900 -0.005 0.000 1.135 347 G CA 1.102 46.231 45.100 0.048 0.000 0.767 347 G HN 0.478 nan 8.290 nan 0.000 0.550 348 C N -0.879 118.419 119.300 -0.002 0.000 3.403 348 C HA 0.774 5.231 4.460 -0.004 0.000 0.317 348 C C 1.380 176.379 174.990 0.015 0.000 1.346 348 C CA -0.161 58.854 59.018 -0.006 0.000 1.743 348 C CB -0.440 27.293 27.740 -0.010 0.000 2.308 348 C HN 0.598 nan 8.230 nan 0.000 0.675 349 A N 0.127 122.962 122.820 0.024 0.000 2.985 349 A HA 0.782 5.100 4.320 -0.004 0.000 0.248 349 A C 0.199 177.809 177.584 0.044 0.000 1.195 349 A CA -0.177 51.883 52.037 0.037 0.000 0.798 349 A CB 0.299 19.323 19.000 0.039 0.000 1.376 349 A HN 0.053 nan 8.150 nan 0.000 0.574 350 M N 0.727 120.358 119.600 0.052 0.000 2.475 350 M HA 0.282 4.760 4.480 -0.004 0.000 0.261 350 M C 0.860 177.178 176.300 0.030 0.000 1.177 350 M CA 0.978 56.312 55.300 0.055 0.000 0.979 350 M CB -0.806 31.839 32.600 0.075 0.000 1.482 350 M HN 1.405 nan 8.290 nan 0.000 0.484 351 G N 1.015 109.816 108.800 0.002 0.000 2.814 351 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.677 351 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.677 351 G C -0.637 174.291 174.900 0.048 0.000 1.429 351 G CA -0.700 44.362 45.100 -0.062 0.000 0.868 351 G HN 0.674 nan 8.290 nan 0.000 0.553 352 H N 0.918 119.988 119.070 -0.001 0.000 3.073 352 H HA 0.212 4.766 4.556 -0.004 0.000 0.340 352 H C -1.732 173.616 175.328 0.034 0.000 1.054 352 H CA -0.093 55.968 56.048 0.022 0.000 1.372 352 H CB 0.094 29.860 29.762 0.008 0.000 1.314 352 H HN 0.414 nan 8.280 nan 0.000 0.603 353 P HA -0.072 nan 4.420 nan 0.000 0.269 353 P C 0.655 178.039 177.300 0.140 0.000 1.209 353 P CA -0.066 63.123 63.100 0.147 0.000 0.776 353 P CB 0.815 32.601 31.700 0.143 0.000 0.876 354 S N 1.739 117.508 115.700 0.116 0.000 2.407 354 S HA -0.285 4.183 4.470 -0.004 0.000 0.235 354 S C 1.738 176.391 174.600 0.088 0.000 1.036 354 S CA 1.165 59.419 58.200 0.090 0.000 1.013 354 S CB -1.563 61.685 63.200 0.081 0.000 0.820 354 S HN 0.457 nan 8.310 nan 0.000 0.476 355 F N 1.965 121.929 119.950 0.024 0.000 2.075 355 F HA -0.041 4.483 4.527 -0.004 0.000 0.297 355 F C 2.495 178.328 175.800 0.056 0.000 1.113 355 F CA 1.662 59.677 58.000 0.024 0.000 1.218 355 F CB -0.661 38.352 39.000 0.022 0.000 0.984 355 F HN 0.141 nan 8.300 nan 0.000 0.472 356 V N 0.588 120.641 119.914 0.232 0.000 2.913 356 V HA -0.230 3.888 4.120 -0.004 0.000 0.260 356 V C 1.983 178.059 176.094 -0.030 0.000 1.098 356 V CA 1.333 63.714 62.300 0.135 0.000 1.121 356 V CB -0.301 31.640 31.823 0.196 0.000 0.714 356 V HN 0.370 nan 8.190 nan 0.000 0.487 357 M N -1.087 118.453 119.600 -0.099 0.000 2.388 357 M HA 0.008 4.486 4.480 -0.004 0.000 0.265 357 M C 2.398 178.486 176.300 -0.353 0.000 1.088 357 M CA 1.457 56.541 55.300 -0.360 0.000 1.134 357 M CB -1.263 31.085 32.600 -0.419 0.000 1.384 357 M HN 0.407 nan 8.290 nan 0.000 0.447 358 S N 0.817 116.427 115.700 -0.150 0.000 2.400 358 S HA -0.158 4.309 4.470 -0.004 0.000 0.232 358 S C 1.771 176.437 174.600 0.110 0.000 1.025 358 S CA 1.486 59.664 58.200 -0.035 0.000 0.993 358 S CB -0.121 62.933 63.200 -0.242 0.000 0.808 358 S HN 0.438 nan 8.310 nan 0.000 0.478 359 N N 1.036 119.767 118.700 0.052 0.000 2.013 359 N HA -0.029 4.709 4.740 -0.004 0.000 0.195 359 N C 1.984 177.455 175.510 -0.065 0.000 1.051 359 N CA 1.853 54.838 53.050 -0.110 0.000 0.851 359 N CB -0.713 37.601 38.487 -0.287 0.000 1.044 359 N HN 0.270 nan 8.380 nan 0.000 0.422 360 S N 0.038 115.681 115.700 -0.095 0.000 2.351 360 S HA -0.102 4.365 4.470 -0.004 0.000 0.220 360 S C 1.771 176.423 174.600 0.087 0.000 1.035 360 S CA 0.988 59.156 58.200 -0.052 0.000 1.031 360 S CB -0.515 62.590 63.200 -0.158 0.000 0.928 360 S HN 0.278 nan 8.310 nan 0.000 0.433 361 F N 2.071 122.041 119.950 0.034 0.000 2.192 361 F HA -0.106 4.419 4.527 -0.004 0.000 0.301 361 F C 2.750 178.560 175.800 0.017 0.000 1.079 361 F CA 0.837 58.850 58.000 0.021 0.000 1.303 361 F CB -1.787 37.209 39.000 -0.007 0.000 1.024 361 F HN 0.181 nan 8.300 nan 0.000 0.494 362 T N -0.542 114.134 114.554 0.204 0.000 2.867 362 T HA -0.137 4.211 4.350 -0.004 0.000 0.268 362 T C 1.870 176.628 174.700 0.097 0.000 1.057 362 T CA 1.000 63.180 62.100 0.133 0.000 1.136 362 T CB -0.253 68.695 68.868 0.133 0.000 0.874 362 T HN 0.248 nan 8.240 nan 0.000 0.466 363 N N 0.856 119.609 118.700 0.088 0.000 2.381 363 N HA -0.034 4.703 4.740 -0.004 0.000 0.182 363 N C 1.942 177.499 175.510 0.079 0.000 1.025 363 N CA 0.679 53.772 53.050 0.071 0.000 0.888 363 N CB 0.034 38.557 38.487 0.061 0.000 0.965 363 N HN 0.428 nan 8.380 nan 0.000 0.438 364 Q N 0.303 120.171 119.800 0.113 0.000 2.123 364 Q HA 0.043 4.380 4.340 -0.004 0.000 0.196 364 Q C 2.204 178.232 176.000 0.047 0.000 0.958 364 Q CA 0.562 56.424 55.803 0.099 0.000 0.841 364 Q CB -0.053 28.788 28.738 0.172 0.000 0.915 364 Q HN 0.175 nan 8.270 nan 0.000 0.455 365 V N 0.899 120.839 119.914 0.043 0.000 2.490 365 V HA -0.228 3.889 4.120 -0.004 0.000 0.250 365 V C 2.249 178.317 176.094 -0.045 0.000 1.061 365 V CA 1.417 63.709 62.300 -0.013 0.000 1.064 365 V CB -0.473 31.344 31.823 -0.009 0.000 0.670 365 V HN 0.287 nan 8.190 nan 0.000 0.461 366 M N -0.450 119.146 119.600 -0.007 0.000 2.236 366 M HA -0.019 4.459 4.480 -0.004 0.000 0.266 366 M C 2.281 178.585 176.300 0.006 0.000 1.070 366 M CA 1.709 57.007 55.300 -0.004 0.000 1.137 366 M CB -0.312 32.312 32.600 0.040 0.000 1.378 366 M HN 0.378 nan 8.290 nan 0.000 0.426 367 A N -0.328 122.493 122.820 0.003 0.000 1.898 367 A HA -0.157 4.161 4.320 -0.004 0.000 0.216 367 A C 2.032 179.583 177.584 -0.054 0.000 1.181 367 A CA 1.138 53.154 52.037 -0.035 0.000 0.620 367 A CB -0.524 18.455 19.000 -0.036 0.000 0.819 367 A HN 0.405 nan 8.150 nan 0.000 0.442 368 Q N -0.089 119.688 119.800 -0.037 0.000 2.084 368 Q HA -0.122 4.215 4.340 -0.004 0.000 0.202 368 Q C 2.099 178.100 176.000 0.002 0.000 0.978 368 Q CA 1.528 57.306 55.803 -0.041 0.000 0.844 368 Q CB -0.481 28.221 28.738 -0.060 0.000 0.898 368 Q HN 0.792 nan 8.270 nan 0.000 0.426 369 I N 0.703 121.262 120.570 -0.020 0.000 2.394 369 I HA -0.219 3.948 4.170 -0.004 0.000 0.251 369 I C 2.203 178.345 176.117 0.042 0.000 1.136 369 I CA 0.710 62.008 61.300 -0.002 0.000 1.425 369 I CB -0.173 37.752 38.000 -0.125 0.000 1.079 369 I HN 0.106 nan 8.210 nan 0.000 0.425 370 E N 0.845 121.085 120.200 0.066 0.000 1.996 370 E HA -0.179 4.169 4.350 -0.004 0.000 0.197 370 E C 2.231 178.905 176.600 0.123 0.000 1.002 370 E CA 1.137 57.645 56.400 0.180 0.000 0.840 370 E CB -0.633 29.134 29.700 0.111 0.000 0.786 370 E HN 0.169 nan 8.360 nan 0.000 0.469 371 L N 0.638 121.807 121.223 -0.089 0.000 2.054 371 L HA -0.245 4.092 4.340 -0.004 0.000 0.220 371 L C 2.225 179.172 176.870 0.128 0.000 1.081 371 L CA 1.680 56.487 54.840 -0.054 0.000 0.780 371 L CB -1.359 40.648 42.059 -0.087 0.000 0.893 371 L HN 0.406 nan 8.230 nan 0.000 0.438 372 W N 0.252 121.497 121.300 -0.092 0.000 2.381 372 W HA -0.238 4.420 4.660 -0.004 0.000 0.323 372 W C 2.406 178.852 176.519 -0.122 0.000 1.194 372 W CA 1.863 59.150 57.345 -0.096 0.000 1.296 372 W CB -0.252 29.143 29.460 -0.108 0.000 1.175 372 W HN 0.140 nan 8.180 nan 0.000 0.465 373 T N 0.068 114.530 114.554 -0.153 0.000 2.635 373 T HA -0.261 4.087 4.350 -0.004 0.000 0.267 373 T C -0.116 174.246 174.700 -0.563 0.000 1.040 373 T CA 1.668 63.481 62.100 -0.479 0.000 1.156 373 T CB -0.663 67.777 68.868 -0.713 0.000 0.863 373 T HN 0.198 nan 8.240 nan 0.000 0.430 374 H N 0.583 119.666 119.070 0.022 0.000 2.439 374 H HA 0.273 4.827 4.556 -0.003 0.000 0.239 374 H C -1.837 173.541 175.328 0.083 0.000 1.432 374 H CA -2.128 53.936 56.048 0.028 0.000 1.373 374 H CB 0.890 30.684 29.762 0.053 0.000 1.463 374 H HN 0.201 nan 8.280 nan 0.000 0.530 375 P HA -0.175 nan 4.420 nan 0.000 0.212 375 P C 0.721 178.077 177.300 0.095 0.000 1.180 375 P CA 1.075 64.214 63.100 0.065 0.000 0.906 375 P CB 0.483 32.142 31.700 -0.068 0.000 0.782 376 D N -0.519 119.898 120.400 0.029 0.000 2.420 376 D HA -0.120 4.518 4.640 -0.004 0.000 0.233 376 D C 1.612 177.897 176.300 -0.024 0.000 1.017 376 D CA 0.720 54.724 54.000 0.008 0.000 0.951 376 D CB -0.328 40.463 40.800 -0.014 0.000 0.877 376 D HN 0.308 nan 8.370 nan 0.000 0.528 377 K N -0.117 120.263 120.400 -0.035 0.000 2.367 377 K HA -0.015 4.303 4.320 -0.004 0.000 0.194 377 K C -0.530 175.757 176.600 -0.521 0.000 1.027 377 K CA 0.056 56.190 56.287 -0.254 0.000 1.075 377 K CB 0.464 32.781 32.500 -0.307 0.000 0.845 377 K HN 0.067 nan 8.250 nan 0.000 0.529 378 Y N 1.527 121.774 120.300 -0.088 0.000 2.488 378 Y HA 0.323 4.871 4.550 -0.003 0.000 0.330 378 Y C -2.353 173.600 175.900 0.087 0.000 1.013 378 Y CA -2.536 55.477 58.100 -0.146 0.000 1.304 378 Y CB 1.348 39.774 38.460 -0.057 0.000 1.098 378 Y HN 0.063 nan 8.280 nan 0.000 0.498 379 P HA 0.081 nan 4.420 nan 0.000 0.274 379 P C -0.244 177.216 177.300 0.267 0.000 1.256 379 P CA -0.442 62.786 63.100 0.213 0.000 0.795 379 P CB 0.853 32.646 31.700 0.156 0.000 1.038 380 V N 0.935 120.931 119.914 0.137 0.000 2.557 380 V HA 0.380 4.498 4.120 -0.004 0.000 0.301 380 V C 1.009 177.112 176.094 0.015 0.000 1.026 380 V CA 1.817 64.161 62.300 0.074 0.000 1.137 380 V CB -0.775 31.076 31.823 0.047 0.000 0.917 380 V HN 1.037 nan 8.190 nan 0.000 0.484 381 G N 3.227 111.962 108.800 -0.108 0.000 2.317 381 G HA2 0.231 4.189 3.960 -0.004 0.000 0.445 381 G HA3 0.231 4.189 3.960 -0.004 0.000 0.445 381 G C -1.132 173.426 174.900 -0.569 0.000 1.486 381 G CA -0.302 44.651 45.100 -0.245 0.000 0.991 381 G HN 1.261 nan 8.290 nan 0.000 0.660 382 V N 0.780 120.379 119.914 -0.526 0.000 2.583 382 V HA 0.813 4.930 4.120 -0.004 0.000 0.287 382 V C 0.294 175.995 176.094 -0.655 0.000 1.051 382 V CA 0.090 62.010 62.300 -0.634 0.000 1.010 382 V CB 0.297 31.635 31.823 -0.809 0.000 0.988 382 V HN 0.942 nan 8.190 nan 0.000 0.478 383 H N 4.762 123.693 119.070 -0.231 0.000 2.824 383 H HA 0.748 5.301 4.556 -0.004 0.000 0.345 383 H C -1.235 173.885 175.328 -0.347 0.000 1.252 383 H CA -0.522 55.458 56.048 -0.114 0.000 1.246 383 H CB 1.661 31.557 29.762 0.223 0.000 1.908 383 H HN 0.638 nan 8.280 nan 0.000 0.601 384 F N -0.034 120.100 119.950 0.306 0.000 2.598 384 F HA 0.345 4.870 4.527 -0.004 0.000 0.327 384 F C -0.767 175.154 175.800 0.201 0.000 1.057 384 F CA -1.103 57.017 58.000 0.200 0.000 0.957 384 F CB 1.007 40.106 39.000 0.166 0.000 1.278 384 F HN 0.099 nan 8.300 nan 0.000 0.484 385 L N 3.489 124.918 121.223 0.343 0.000 2.326 385 L HA 0.401 4.739 4.340 -0.004 0.000 0.278 385 L C -2.020 174.966 176.870 0.194 0.000 1.092 385 L CA -2.751 52.231 54.840 0.238 0.000 0.810 385 L CB -0.222 41.937 42.059 0.166 0.000 1.153 385 L HN 0.290 nan 8.230 nan 0.000 0.439 386 P HA -0.068 nan 4.420 nan 0.000 0.258 386 P C 0.550 177.899 177.300 0.081 0.000 1.172 386 P CA 0.040 63.200 63.100 0.099 0.000 0.762 386 P CB 0.440 32.180 31.700 0.066 0.000 0.764 387 K N 4.340 124.785 120.400 0.075 0.000 2.163 387 K HA -0.249 4.069 4.320 -0.004 0.000 0.210 387 K C 1.800 178.426 176.600 0.044 0.000 1.048 387 K CA 1.678 58.009 56.287 0.072 0.000 0.928 387 K CB -0.082 32.463 32.500 0.075 0.000 0.716 387 K HN 0.235 nan 8.250 nan 0.000 0.459 388 K N 0.230 120.640 120.400 0.017 0.000 2.147 388 K HA -0.110 4.207 4.320 -0.004 0.000 0.205 388 K C 2.040 178.656 176.600 0.027 0.000 1.049 388 K CA 1.244 57.529 56.287 -0.004 0.000 0.936 388 K CB -0.081 32.408 32.500 -0.018 0.000 0.722 388 K HN 0.289 nan 8.250 nan 0.000 0.446 389 L N 0.153 121.404 121.223 0.048 0.000 2.044 389 L HA -0.182 4.156 4.340 -0.004 0.000 0.205 389 L C 1.900 178.797 176.870 0.045 0.000 1.075 389 L CA 1.205 56.081 54.840 0.061 0.000 0.747 389 L CB -0.366 41.742 42.059 0.080 0.000 0.903 389 L HN 0.132 nan 8.230 nan 0.000 0.435 390 D N 0.099 120.524 120.400 0.041 0.000 2.106 390 D HA -0.232 4.406 4.640 -0.004 0.000 0.191 390 D C 2.066 178.358 176.300 -0.015 0.000 0.997 390 D CA 1.439 55.444 54.000 0.007 0.000 0.834 390 D CB 0.114 40.919 40.800 0.007 0.000 0.956 390 D HN 0.282 nan 8.370 nan 0.000 0.448 391 E N 0.017 120.234 120.200 0.027 0.000 2.130 391 E HA -0.239 4.109 4.350 -0.004 0.000 0.196 391 E C 2.120 178.744 176.600 0.040 0.000 0.998 391 E CA 0.965 57.401 56.400 0.059 0.000 0.806 391 E CB -0.175 29.582 29.700 0.096 0.000 0.738 391 E HN 0.308 nan 8.360 nan 0.000 0.459 392 A N 1.071 123.914 122.820 0.039 0.000 1.908 392 A HA -0.176 4.141 4.320 -0.004 0.000 0.218 392 A C 2.549 180.149 177.584 0.025 0.000 1.181 392 A CA 1.435 53.502 52.037 0.050 0.000 0.627 392 A CB -0.758 18.283 19.000 0.069 0.000 0.818 392 A HN 0.129 nan 8.150 nan 0.000 0.445 393 V N -0.167 119.734 119.914 -0.022 0.000 2.287 393 V HA -0.272 3.846 4.120 -0.004 0.000 0.248 393 V C 3.034 178.946 176.094 -0.304 0.000 1.053 393 V CA 2.096 64.333 62.300 -0.105 0.000 1.027 393 V CB -1.376 30.366 31.823 -0.135 0.000 0.646 393 V HN 0.637 nan 8.190 nan 0.000 0.447 394 A N -0.758 121.890 122.820 -0.286 0.000 1.855 394 A HA -0.212 4.106 4.320 -0.004 0.000 0.215 394 A C 2.284 179.777 177.584 -0.153 0.000 1.191 394 A CA 1.593 53.411 52.037 -0.365 0.000 0.613 394 A CB -0.596 18.258 19.000 -0.244 0.000 0.829 394 A HN 0.465 nan 8.150 nan 0.000 0.442 395 E N 0.011 120.199 120.200 -0.019 0.000 2.171 395 E HA -0.222 4.125 4.350 -0.004 0.000 0.197 395 E C 2.161 178.822 176.600 0.102 0.000 0.997 395 E CA 1.166 57.602 56.400 0.059 0.000 0.810 395 E CB -0.285 29.465 29.700 0.083 0.000 0.738 395 E HN 0.537 nan 8.360 nan 0.000 0.467 396 A N 0.296 123.209 122.820 0.155 0.000 1.972 396 A HA -0.172 4.146 4.320 -0.004 0.000 0.219 396 A C 1.493 179.229 177.584 0.253 0.000 1.169 396 A CA 1.489 53.659 52.037 0.222 0.000 0.635 396 A CB -0.529 18.630 19.000 0.264 0.000 0.810 396 A HN 0.235 nan 8.150 nan 0.000 0.446 397 H N -1.399 117.642 119.070 -0.048 0.000 2.563 397 H HA 0.247 4.801 4.556 -0.004 0.000 0.264 397 H C 1.511 176.906 175.328 0.113 0.000 0.957 397 H CA 0.154 56.199 56.048 -0.005 0.000 1.173 397 H CB -0.258 29.410 29.762 -0.156 0.000 1.420 397 H HN 0.316 nan 8.280 nan 0.000 0.551 398 L N 0.448 121.785 121.223 0.189 0.000 2.012 398 L HA -0.086 4.252 4.340 -0.004 0.000 0.210 398 L C 2.626 179.562 176.870 0.110 0.000 1.073 398 L CA 2.021 56.939 54.840 0.131 0.000 0.748 398 L CB -1.098 41.014 42.059 0.088 0.000 0.891 398 L HN 0.428 nan 8.230 nan 0.000 0.431 399 G N -0.857 108.000 108.800 0.095 0.000 2.446 399 G HA2 -0.374 3.584 3.960 -0.004 0.000 0.217 399 G HA3 -0.374 3.584 3.960 -0.004 0.000 0.217 399 G C 1.716 176.657 174.900 0.067 0.000 1.168 399 G CA 1.153 46.293 45.100 0.067 0.000 0.771 399 G HN 0.381 nan 8.290 nan 0.000 0.551 400 K N 0.331 120.787 120.400 0.094 0.000 2.032 400 K HA 0.045 4.363 4.320 -0.004 0.000 0.209 400 K C 2.328 178.968 176.600 0.066 0.000 1.048 400 K CA 1.033 57.376 56.287 0.094 0.000 0.927 400 K CB -0.463 32.136 32.500 0.165 0.000 0.712 400 K HN 0.316 nan 8.250 nan 0.000 0.441 401 L N 0.500 121.771 121.223 0.081 0.000 2.633 401 L HA -0.001 4.337 4.340 -0.004 0.000 0.235 401 L C 0.356 177.229 176.870 0.004 0.000 1.163 401 L CA 0.753 55.591 54.840 -0.003 0.000 0.859 401 L CB -0.827 41.228 42.059 -0.008 0.000 0.973 401 L HN 0.479 nan 8.230 nan 0.000 0.451 402 N N -1.543 117.173 118.700 0.027 0.000 2.776 402 N HA -0.163 4.574 4.740 -0.004 0.000 0.250 402 N C -0.109 175.412 175.510 0.018 0.000 1.112 402 N CA -0.032 53.029 53.050 0.019 0.000 0.733 402 N CB -0.667 37.823 38.487 0.005 0.000 1.097 402 N HN 0.016 nan 8.380 nan 0.000 0.558 403 V N 1.129 121.061 119.914 0.030 0.000 2.637 403 V HA 0.038 4.156 4.120 -0.004 0.000 0.296 403 V C 0.666 176.775 176.094 0.025 0.000 1.046 403 V CA 0.539 62.855 62.300 0.028 0.000 1.066 403 V CB 1.277 33.125 31.823 0.043 0.000 0.968 403 V HN 0.040 nan 8.190 nan 0.000 0.483 404 K N 5.518 125.927 120.400 0.015 0.000 2.347 404 K HA 0.383 4.701 4.320 -0.004 0.000 0.262 404 K C -0.745 175.858 176.600 0.005 0.000 1.052 404 K CA -0.747 55.546 56.287 0.011 0.000 0.946 404 K CB 1.383 33.886 32.500 0.005 0.000 1.220 404 K HN 0.366 nan 8.250 nan 0.000 0.450 405 L N 2.195 123.422 121.223 0.007 0.000 2.417 405 L HA 0.161 4.499 4.340 -0.004 0.000 0.268 405 L C 0.132 176.989 176.870 -0.022 0.000 1.158 405 L CA 0.583 55.418 54.840 -0.009 0.000 0.819 405 L CB 1.097 43.155 42.059 -0.001 0.000 1.112 405 L HN 0.522 nan 8.230 nan 0.000 0.458 406 T N 3.822 118.347 114.554 -0.048 0.000 2.849 406 T HA 0.241 4.588 4.350 -0.004 0.000 0.284 406 T C -0.164 174.504 174.700 -0.053 0.000 1.004 406 T CA -0.589 61.482 62.100 -0.048 0.000 1.021 406 T CB 0.656 69.487 68.868 -0.061 0.000 1.013 406 T HN 0.391 nan 8.240 nan 0.000 0.527 407 K N 2.256 122.637 120.400 -0.031 0.000 2.425 407 K HA 0.295 4.613 4.320 -0.004 0.000 0.259 407 K C -0.923 175.672 176.600 -0.009 0.000 0.978 407 K CA -0.767 55.513 56.287 -0.011 0.000 0.883 407 K CB 0.895 33.401 32.500 0.009 0.000 1.110 407 K HN 0.361 nan 8.250 nan 0.000 0.436 408 L N 4.090 125.311 121.223 -0.004 0.000 2.540 408 L HA 0.018 4.356 4.340 -0.004 0.000 0.276 408 L C 0.406 177.295 176.870 0.032 0.000 1.212 408 L CA 0.901 55.750 54.840 0.015 0.000 0.893 408 L CB 0.626 42.719 42.059 0.057 0.000 1.138 408 L HN 0.722 nan 8.230 nan 0.000 0.491 409 T N 0.528 115.095 114.554 0.022 0.000 2.874 409 T HA 0.204 4.552 4.350 -0.004 0.000 0.281 409 T C 0.935 175.655 174.700 0.035 0.000 0.994 409 T CA -0.663 61.450 62.100 0.022 0.000 1.015 409 T CB 1.050 69.923 68.868 0.008 0.000 1.028 409 T HN 0.604 nan 8.240 nan 0.000 0.523 410 E N 0.714 120.933 120.200 0.032 0.000 2.070 410 E HA -0.192 4.156 4.350 -0.004 0.000 0.197 410 E C 1.928 178.555 176.600 0.043 0.000 1.004 410 E CA 1.537 57.959 56.400 0.037 0.000 0.805 410 E CB -0.299 29.418 29.700 0.029 0.000 0.744 410 E HN 0.795 nan 8.360 nan 0.000 0.451 411 K N 0.140 120.561 120.400 0.035 0.000 2.063 411 K HA -0.188 4.130 4.320 -0.004 0.000 0.208 411 K C 2.269 178.907 176.600 0.064 0.000 1.048 411 K CA 1.492 57.805 56.287 0.042 0.000 0.928 411 K CB 0.001 32.513 32.500 0.019 0.000 0.713 411 K HN 0.173 nan 8.250 nan 0.000 0.442 412 Q N -0.526 119.301 119.800 0.045 0.000 2.020 412 Q HA -0.080 4.258 4.340 -0.004 0.000 0.198 412 Q C 2.122 178.188 176.000 0.109 0.000 0.974 412 Q CA 1.240 57.078 55.803 0.058 0.000 0.829 412 Q CB -0.109 28.640 28.738 0.017 0.000 0.894 412 Q HN 0.386 nan 8.270 nan 0.000 0.433 413 A N 0.803 123.676 122.820 0.088 0.000 1.978 413 A HA -0.243 4.075 4.320 -0.004 0.000 0.220 413 A C 2.031 179.669 177.584 0.091 0.000 1.170 413 A CA 1.263 53.358 52.037 0.096 0.000 0.636 413 A CB -0.351 18.699 19.000 0.084 0.000 0.810 413 A HN 0.249 nan 8.150 nan 0.000 0.448 414 Q N -1.393 118.462 119.800 0.092 0.000 1.965 414 Q HA -0.172 4.166 4.340 -0.004 0.000 0.200 414 Q C 1.997 178.062 176.000 0.107 0.000 0.981 414 Q CA 2.021 57.874 55.803 0.083 0.000 0.834 414 Q CB -0.782 28.004 28.738 0.080 0.000 0.900 414 Q HN 0.820 nan 8.270 nan 0.000 0.426 415 Y N 1.076 121.380 120.300 0.008 0.000 2.114 415 Y HA -0.234 4.314 4.550 -0.002 0.000 0.282 415 Y C 2.114 178.016 175.900 0.004 0.000 1.165 415 Y CA 1.635 59.738 58.100 0.004 0.000 1.148 415 Y CB -0.266 38.195 38.460 0.002 0.000 0.972 415 Y HN 0.054 nan 8.280 nan 0.000 0.504 416 L N -0.496 120.840 121.223 0.187 0.000 2.141 416 L HA -0.006 4.332 4.340 -0.004 0.000 0.209 416 L C 1.651 178.517 176.870 -0.006 0.000 1.094 416 L CA 0.982 55.869 54.840 0.078 0.000 0.763 416 L CB -0.968 41.168 42.059 0.128 0.000 0.908 416 L HN 0.549 nan 8.230 nan 0.000 0.437 417 G N 0.970 109.777 108.800 0.011 0.000 2.248 417 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.252 417 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.252 417 G C -0.151 174.753 174.900 0.006 0.000 1.085 417 G CA 0.379 45.475 45.100 -0.007 0.000 0.845 417 G HN 0.367 nan 8.290 nan 0.000 0.494 418 M N -1.919 117.700 119.600 0.032 0.000 2.520 418 M HA 0.674 5.152 4.480 -0.004 0.000 0.283 418 M C -3.062 173.262 176.300 0.039 0.000 1.237 418 M CA -2.413 52.904 55.300 0.028 0.000 0.885 418 M CB 1.634 34.265 32.600 0.051 0.000 1.727 418 M HN -0.107 nan 8.290 nan 0.000 0.468 419 P HA 0.235 nan 4.420 nan 0.000 0.267 419 P C 0.627 177.957 177.300 0.051 0.000 1.209 419 P CA -0.098 63.004 63.100 0.003 0.000 0.763 419 P CB 0.452 32.126 31.700 -0.043 0.000 0.816 420 I N 1.633 122.260 120.570 0.094 0.000 2.290 420 I HA -0.346 3.822 4.170 -0.004 0.000 0.253 420 I C 1.176 177.451 176.117 0.263 0.000 1.112 420 I CA 1.699 63.102 61.300 0.172 0.000 1.377 420 I CB -0.309 37.759 38.000 0.113 0.000 1.060 420 I HN 0.433 nan 8.210 nan 0.000 0.428 421 N N 0.033 118.796 118.700 0.106 0.000 2.273 421 N HA 0.090 4.827 4.740 -0.004 0.000 0.192 421 N C 0.909 176.271 175.510 -0.245 0.000 1.132 421 N CA 0.326 53.410 53.050 0.056 0.000 0.887 421 N CB 0.023 38.542 38.487 0.054 0.000 1.048 421 N HN 0.198 nan 8.380 nan 0.000 0.490 422 G N 2.279 110.941 108.800 -0.229 0.000 2.554 422 G HA2 0.189 4.146 3.960 -0.004 0.000 0.238 422 G HA3 0.189 4.146 3.960 -0.004 0.000 0.238 422 G C -2.469 172.056 174.900 -0.625 0.000 1.259 422 G CA -0.488 44.434 45.100 -0.296 0.000 0.843 422 G HN -0.043 nan 8.290 nan 0.000 0.582 423 P HA -0.083 nan 4.420 nan 0.000 0.261 423 P C -0.053 176.977 177.300 -0.450 0.000 1.158 423 P CA 0.551 63.374 63.100 -0.460 0.000 0.758 423 P CB 0.099 31.698 31.700 -0.168 0.000 0.763 424 F N 2.317 122.276 119.950 0.015 0.000 2.765 424 F HA 0.177 4.702 4.527 -0.004 0.000 0.302 424 F C 1.178 176.885 175.800 -0.156 0.000 1.111 424 F CA 0.620 58.594 58.000 -0.043 0.000 1.359 424 F CB -0.087 38.905 39.000 -0.014 0.000 1.097 424 F HN 0.044 nan 8.300 nan 0.000 0.577 425 K N 0.344 120.712 120.400 -0.053 0.000 2.532 425 K HA 0.382 4.700 4.320 -0.004 0.000 0.265 425 K C -2.841 173.665 176.600 -0.157 0.000 0.948 425 K CA -1.740 54.380 56.287 -0.277 0.000 0.842 425 K CB 1.641 33.791 32.500 -0.582 0.000 1.392 425 K HN -0.273 nan 8.250 nan 0.000 0.436 426 P HA 0.103 nan 4.420 nan 0.000 0.275 426 P C 0.088 177.363 177.300 -0.042 0.000 1.270 426 P CA -0.089 62.947 63.100 -0.106 0.000 0.791 426 P CB 0.666 32.275 31.700 -0.151 0.000 1.089 427 D N -1.123 119.308 120.400 0.052 0.000 2.103 427 D HA -0.147 4.491 4.640 -0.004 0.000 0.199 427 D C 1.807 178.155 176.300 0.081 0.000 0.978 427 D CA 1.289 55.334 54.000 0.075 0.000 0.829 427 D CB -0.699 40.149 40.800 0.079 0.000 0.981 427 D HN 0.580 nan 8.370 nan 0.000 0.464 428 H N -0.800 118.302 119.070 0.053 0.000 2.543 428 H HA -0.150 4.404 4.556 -0.003 0.000 0.286 428 H C 0.325 175.711 175.328 0.096 0.000 1.037 428 H CA 0.151 56.227 56.048 0.047 0.000 1.250 428 H CB -1.062 28.718 29.762 0.030 0.000 1.373 428 H HN 0.112 nan 8.280 nan 0.000 0.580 429 Y N 3.101 123.141 120.300 -0.434 0.000 2.810 429 Y HA -0.052 4.496 4.550 -0.004 0.000 0.332 429 Y C 1.025 176.871 175.900 -0.090 0.000 1.243 429 Y CA 0.163 58.050 58.100 -0.354 0.000 1.537 429 Y CB 0.381 38.556 38.460 -0.475 0.000 1.265 429 Y HN 0.106 nan 8.280 nan 0.000 0.572 430 R N 4.637 124.810 120.500 -0.545 0.000 2.507 430 R HA 0.085 4.423 4.340 -0.004 0.000 0.298 430 R C -0.619 175.415 176.300 -0.444 0.000 0.999 430 R CA -0.378 55.518 56.100 -0.339 0.000 1.082 430 R CB -0.184 30.001 30.300 -0.191 0.000 1.246 430 R HN 0.771 nan 8.270 nan 0.000 0.553 431 Y N 0.000 119.565 120.300 -1.225 0.000 2.660 431 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 431 Y CA 0.000 57.647 58.100 -0.755 0.000 1.940 431 Y CB 0.000 38.322 38.460 -0.230 0.000 1.050 431 Y HN 0.000 nan 8.280 nan 0.000 0.758