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 1hqa_1_A DATA FIRST_RESID 4 DATA SEQUENCE MPVLENRAAQ GDITAPGGAR RLTGDQTAAL RDSLSDKPAK NIILLIGDGM DATA SEQUENCE GDSEITAARN YAEGAGGFFK GIDALPLTGQ YTHYALNKKT GKPDYVTDSA DATA SEQUENCE ASATAWSTGV KTYNGALGVD IHEKDHPTIL EMAKAAGLAT GNVSTAELQD DATA SEQUENCE ATPAALVAHV TSRKcYGPSA TSEKcPGNAL EKGGKGSITE QLLNARADVT DATA SEQUENCE LGGGAKTFAE TATAGEWQGK TLREQAQARG YQLVSDAASL NSVTEANQQK DATA SEQUENCE PLLGLFADGN MPVRWLGPKA TYHGNIDKPA VTcTPNPQRN DSVPTLAQMT DATA SEQUENCE DKAIELLSKN EKGFFLQVEG ASIDKQDHAA NPcGQIGETV DLDEAVQRAL DATA SEQUENCE EFAKKEGNTL VIVTADHAHA SQIVAPDTKA PGLTQALNTK DGAVMVMSYG DATA SEQUENCE NSEEDSQEQT GSQLRIAAYG PHAANVVGLT DQTDLFYTMK AALGLK 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.441 176.300 0.235 0.000 1.140 4 M CA 0.000 55.349 55.300 0.082 0.000 0.988 4 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 5 P HA 0.482 nan 4.420 nan 0.000 0.277 5 P C -0.754 176.644 177.300 0.164 0.000 1.240 5 P CA -0.489 62.699 63.100 0.147 0.000 0.798 5 P CB 1.242 32.989 31.700 0.078 0.000 0.979 6 V N 0.081 119.992 119.914 -0.004 0.000 2.834 6 V HA 0.362 4.482 4.120 -0.001 0.000 0.313 6 V C -0.015 176.089 176.094 0.016 0.000 1.060 6 V CA -1.220 61.021 62.300 -0.099 0.000 0.989 6 V CB 1.100 32.753 31.823 -0.283 0.000 1.041 6 V HN 0.193 nan 8.190 nan 0.000 0.459 7 L N 3.420 124.686 121.223 0.072 0.000 2.565 7 L HA 0.277 4.617 4.340 -0.001 0.000 0.275 7 L C 1.393 178.361 176.870 0.164 0.000 1.137 7 L CA 0.657 55.565 54.840 0.113 0.000 0.915 7 L CB -0.446 41.726 42.059 0.189 0.000 1.232 7 L HN 0.886 nan 8.230 nan 0.000 0.473 8 E N 2.002 122.236 120.200 0.058 0.000 2.107 8 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 8 E C 0.303 176.916 176.600 0.021 0.000 0.982 8 E CA 0.775 57.216 56.400 0.069 0.000 0.809 8 E CB 0.109 29.817 29.700 0.013 0.000 0.756 8 E HN 0.528 nan 8.360 nan 0.000 0.459 9 N N -0.337 118.207 118.700 -0.259 0.000 2.616 9 N HA 0.136 4.875 4.740 -0.001 0.000 0.281 9 N C -1.256 173.757 175.510 -0.830 0.000 1.145 9 N CA -0.277 52.391 53.050 -0.635 0.000 0.919 9 N CB 0.890 39.208 38.487 -0.281 0.000 1.509 9 N HN -0.155 nan 8.380 nan 0.000 0.537 10 R N 1.680 121.212 120.500 -1.612 0.000 2.700 10 R HA 0.457 4.797 4.340 -0.001 0.000 0.399 10 R C -0.319 175.670 176.300 -0.518 0.000 1.115 10 R CA -0.403 55.202 56.100 -0.825 0.000 1.058 10 R CB 0.799 30.823 30.300 -0.459 0.000 1.389 10 R HN 0.500 nan 8.270 nan 0.000 0.582 11 A N 0.802 123.350 122.820 -0.455 0.000 2.304 11 A HA 0.643 4.962 4.320 -0.001 0.000 0.271 11 A C 0.360 177.873 177.584 -0.117 0.000 1.091 11 A CA -0.394 51.556 52.037 -0.145 0.000 0.812 11 A CB 0.487 19.442 19.000 -0.075 0.000 1.056 11 A HN 0.387 nan 8.150 nan 0.000 0.489 12 A N 0.751 123.533 122.820 -0.062 0.000 2.584 12 A HA 0.197 4.517 4.320 -0.001 0.000 0.239 12 A C 0.911 178.460 177.584 -0.060 0.000 1.043 12 A CA 0.088 52.093 52.037 -0.052 0.000 0.756 12 A CB 0.060 19.040 19.000 -0.034 0.000 0.963 12 A HN 0.778 nan 8.150 nan 0.000 0.511 13 Q N 1.282 121.047 119.800 -0.058 0.000 2.435 13 Q HA 0.112 4.452 4.340 -0.001 0.000 0.207 13 Q C 1.063 177.039 176.000 -0.041 0.000 0.956 13 Q CA 1.179 56.948 55.803 -0.056 0.000 0.917 13 Q CB 0.215 28.920 28.738 -0.055 0.000 0.997 13 Q HN 0.982 nan 8.270 nan 0.000 0.497 14 G N -0.342 108.437 108.800 -0.034 0.000 2.899 14 G HA2 0.035 3.995 3.960 -0.001 0.000 0.137 14 G HA3 0.035 3.995 3.960 -0.001 0.000 0.137 14 G C -1.527 173.359 174.900 -0.024 0.000 1.198 14 G CA -0.440 44.644 45.100 -0.028 0.000 1.126 14 G HN 0.064 nan 8.290 nan 0.000 0.589 15 D N 1.195 121.582 120.400 -0.021 0.000 2.339 15 D HA 0.246 4.886 4.640 -0.001 0.000 0.241 15 D C 1.631 177.920 176.300 -0.018 0.000 1.183 15 D CA -0.642 53.347 54.000 -0.019 0.000 0.859 15 D CB 0.769 41.559 40.800 -0.017 0.000 1.067 15 D HN 0.042 nan 8.370 nan 0.000 0.484 16 I N 3.290 123.849 120.570 -0.019 0.000 2.300 16 I HA -0.268 3.902 4.170 -0.001 0.000 0.252 16 I C 2.358 178.466 176.117 -0.015 0.000 1.119 16 I CA 1.473 62.763 61.300 -0.018 0.000 1.384 16 I CB -1.587 36.402 38.000 -0.018 0.000 1.062 16 I HN 0.577 nan 8.210 nan 0.000 0.426 17 T N -1.895 112.650 114.554 -0.014 0.000 3.088 17 T HA 0.343 4.693 4.350 -0.001 0.000 0.259 17 T C 0.837 175.530 174.700 -0.012 0.000 1.122 17 T CA 0.325 62.418 62.100 -0.012 0.000 1.095 17 T CB -0.167 68.694 68.868 -0.012 0.000 0.930 17 T HN 0.244 nan 8.240 nan 0.000 0.508 18 A N 1.998 124.810 122.820 -0.013 0.000 2.294 18 A HA 0.719 5.039 4.320 -0.001 0.000 0.330 18 A C -2.693 174.884 177.584 -0.012 0.000 1.133 18 A CA -2.246 49.784 52.037 -0.012 0.000 0.836 18 A CB 0.356 19.348 19.000 -0.013 0.000 1.190 18 A HN 0.190 nan 8.150 nan 0.000 0.492 19 P HA 0.216 nan 4.420 nan 0.000 0.261 19 P C 1.029 178.322 177.300 -0.012 0.000 1.183 19 P CA 2.070 65.164 63.100 -0.011 0.000 0.761 19 P CB 0.474 32.169 31.700 -0.009 0.000 0.785 20 G N 3.103 111.896 108.800 -0.013 0.000 2.189 20 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.267 20 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.267 20 G C 1.265 176.154 174.900 -0.019 0.000 0.975 20 G CA 0.435 45.526 45.100 -0.016 0.000 0.644 20 G HN 0.738 nan 8.290 nan 0.000 0.537 21 G N 0.066 108.855 108.800 -0.018 0.000 2.484 21 G HA2 0.327 4.287 3.960 -0.001 0.000 0.218 21 G HA3 0.327 4.287 3.960 -0.001 0.000 0.218 21 G C 1.619 176.505 174.900 -0.024 0.000 1.130 21 G CA 1.807 46.895 45.100 -0.021 0.000 0.784 21 G HN 1.532 nan 8.290 nan 0.000 0.543 22 A N 0.068 122.875 122.820 -0.021 0.000 2.275 22 A HA 0.370 4.690 4.320 -0.001 0.000 0.212 22 A C 1.338 178.907 177.584 -0.024 0.000 1.201 22 A CA -0.421 51.604 52.037 -0.021 0.000 0.843 22 A CB 0.002 18.993 19.000 -0.016 0.000 0.873 22 A HN 0.312 nan 8.150 nan 0.000 0.492 23 R N -0.011 120.473 120.500 -0.026 0.000 2.640 23 R HA 0.166 4.506 4.340 -0.001 0.000 0.270 23 R C 0.561 176.835 176.300 -0.044 0.000 1.024 23 R CA 0.196 56.278 56.100 -0.030 0.000 1.085 23 R CB 0.344 30.626 30.300 -0.029 0.000 0.963 23 R HN 0.364 nan 8.270 nan 0.000 0.426 24 R N 1.745 122.217 120.500 -0.048 0.000 2.308 24 R HA 0.202 4.541 4.340 -0.001 0.000 0.202 24 R C 0.131 176.377 176.300 -0.090 0.000 0.898 24 R CA 0.170 56.223 56.100 -0.078 0.000 1.046 24 R CB 0.350 30.610 30.300 -0.066 0.000 1.026 24 R HN 0.373 nan 8.270 nan 0.000 0.512 25 L N 0.398 121.585 121.223 -0.059 0.000 2.334 25 L HA 0.309 4.648 4.340 -0.001 0.000 0.275 25 L C 1.101 177.942 176.870 -0.048 0.000 1.036 25 L CA -0.349 54.459 54.840 -0.053 0.000 0.807 25 L CB 1.937 43.977 42.059 -0.032 0.000 1.231 25 L HN 0.039 nan 8.230 nan 0.000 0.438 26 T N -2.730 111.796 114.554 -0.047 0.000 3.040 26 T HA 0.488 4.838 4.350 -0.001 0.000 0.266 26 T C 0.371 175.054 174.700 -0.028 0.000 1.005 26 T CA 0.129 62.206 62.100 -0.039 0.000 0.906 26 T CB 0.582 69.423 68.868 -0.044 0.000 1.082 26 T HN 0.808 nan 8.240 nan 0.000 0.531 27 G N 0.393 109.178 108.800 -0.025 0.000 2.342 27 G HA2 0.409 4.368 3.960 -0.001 0.000 0.297 27 G HA3 0.409 4.368 3.960 -0.001 0.000 0.297 27 G C -2.143 172.748 174.900 -0.014 0.000 1.313 27 G CA -0.815 44.275 45.100 -0.018 0.000 0.830 27 G HN 0.208 nan 8.290 nan 0.000 0.506 28 D N -0.568 119.826 120.400 -0.010 0.000 2.424 28 D HA 0.352 4.992 4.640 -0.001 0.000 0.244 28 D C 1.152 177.449 176.300 -0.005 0.000 1.134 28 D CA 0.025 54.020 54.000 -0.007 0.000 0.881 28 D CB 0.936 41.733 40.800 -0.005 0.000 1.191 28 D HN 0.180 nan 8.370 nan 0.000 0.445 29 Q N 1.882 121.681 119.800 -0.002 0.000 2.356 29 Q HA 0.004 4.344 4.340 -0.001 0.000 0.205 29 Q C 1.676 177.678 176.000 0.004 0.000 0.901 29 Q CA 0.295 56.099 55.803 0.001 0.000 0.938 29 Q CB 0.229 28.969 28.738 0.004 0.000 1.081 29 Q HN 0.593 nan 8.270 nan 0.000 0.517 30 T N 1.494 116.049 114.554 0.002 0.000 2.624 30 T HA -0.227 4.122 4.350 -0.001 0.000 0.268 30 T C 1.866 176.567 174.700 0.002 0.000 1.041 30 T CA 1.947 64.048 62.100 0.002 0.000 1.159 30 T CB -0.202 68.666 68.868 0.000 0.000 0.863 30 T HN 0.427 nan 8.240 nan 0.000 0.434 31 A N 1.428 124.248 122.820 0.001 0.000 1.902 31 A HA 0.165 4.485 4.320 -0.001 0.000 0.217 31 A C 2.678 180.264 177.584 0.003 0.000 1.181 31 A CA 1.904 53.941 52.037 0.000 0.000 0.623 31 A CB -1.162 17.837 19.000 -0.001 0.000 0.818 31 A HN 0.538 nan 8.150 nan 0.000 0.443 32 A N -0.952 121.872 122.820 0.006 0.000 1.972 32 A HA -0.020 4.299 4.320 -0.001 0.000 0.219 32 A C 2.083 179.678 177.584 0.018 0.000 1.169 32 A CA 1.660 53.705 52.037 0.014 0.000 0.635 32 A CB -0.472 18.538 19.000 0.015 0.000 0.810 32 A HN 0.440 nan 8.150 nan 0.000 0.446 33 L N -0.621 120.610 121.223 0.013 0.000 2.109 33 L HA -0.049 4.290 4.340 -0.001 0.000 0.207 33 L C 2.619 179.490 176.870 0.002 0.000 1.086 33 L CA 1.347 56.195 54.840 0.012 0.000 0.760 33 L CB -0.353 41.712 42.059 0.011 0.000 0.910 33 L HN 0.303 nan 8.230 nan 0.000 0.437 34 R N -0.413 120.086 120.500 -0.001 0.000 2.091 34 R HA -0.161 4.178 4.340 -0.001 0.000 0.238 34 R C 1.525 177.817 176.300 -0.013 0.000 1.136 34 R CA 1.583 57.678 56.100 -0.009 0.000 0.959 34 R CB -0.531 29.765 30.300 -0.008 0.000 0.856 34 R HN 0.364 nan 8.270 nan 0.000 0.437 35 D N -0.168 120.229 120.400 -0.005 0.000 2.350 35 D HA -0.039 4.601 4.640 -0.001 0.000 0.216 35 D C 1.262 177.556 176.300 -0.010 0.000 0.968 35 D CA 0.862 54.859 54.000 -0.006 0.000 0.894 35 D CB 0.098 40.902 40.800 0.006 0.000 0.909 35 D HN 0.047 nan 8.370 nan 0.000 0.520 36 S N -0.192 115.504 115.700 -0.007 0.000 2.528 36 S HA 0.059 4.529 4.470 -0.001 0.000 0.219 36 S C 0.519 175.081 174.600 -0.065 0.000 0.985 36 S CA -0.279 57.910 58.200 -0.019 0.000 0.914 36 S CB 0.526 63.737 63.200 0.019 0.000 0.776 36 S HN 0.074 nan 8.310 nan 0.000 0.526 37 L N 2.520 123.709 121.223 -0.057 0.000 2.283 37 L HA 0.496 4.836 4.340 -0.001 0.000 0.287 37 L C 0.179 176.990 176.870 -0.098 0.000 1.073 37 L CA -0.007 54.788 54.840 -0.075 0.000 0.822 37 L CB 0.424 42.451 42.059 -0.053 0.000 1.186 37 L HN -0.013 nan 8.230 nan 0.000 0.436 38 S N 1.612 117.227 115.700 -0.141 0.000 2.566 38 S HA 0.431 4.900 4.470 -0.001 0.000 0.273 38 S C -0.140 174.301 174.600 -0.266 0.000 1.157 38 S CA -0.723 57.380 58.200 -0.161 0.000 0.938 38 S CB 1.001 64.116 63.200 -0.143 0.000 1.087 38 S HN 0.645 nan 8.310 nan 0.000 0.474 39 D N 2.466 122.706 120.400 -0.267 0.000 2.342 39 D HA 0.196 4.835 4.640 -0.001 0.000 0.221 39 D C 0.201 176.347 176.300 -0.256 0.000 1.101 39 D CA -0.243 53.495 54.000 -0.438 0.000 0.837 39 D CB 0.120 40.769 40.800 -0.252 0.000 0.938 39 D HN 0.154 nan 8.370 nan 0.000 0.508 40 K N 1.515 121.834 120.400 -0.135 0.000 2.336 40 K HA 0.232 4.552 4.320 -0.001 0.000 0.262 40 K C -2.267 174.398 176.600 0.109 0.000 0.992 40 K CA -2.002 54.277 56.287 -0.014 0.000 0.927 40 K CB -0.444 32.039 32.500 -0.029 0.000 0.956 40 K HN 0.085 nan 8.250 nan 0.000 0.495 41 P HA 0.077 nan 4.420 nan 0.000 0.272 41 P C -1.019 176.324 177.300 0.072 0.000 1.223 41 P CA -0.084 63.089 63.100 0.122 0.000 0.784 41 P CB 0.698 32.424 31.700 0.043 0.000 0.923 42 A N 2.470 125.313 122.820 0.038 0.000 2.310 42 A HA 0.292 4.612 4.320 -0.001 0.000 0.299 42 A C 1.167 178.726 177.584 -0.042 0.000 1.147 42 A CA -0.363 51.671 52.037 -0.006 0.000 0.818 42 A CB 0.373 19.361 19.000 -0.020 0.000 1.096 42 A HN 0.607 nan 8.150 nan 0.000 0.495 43 K N 1.213 121.578 120.400 -0.058 0.000 2.284 43 K HA 0.051 4.371 4.320 -0.001 0.000 0.198 43 K C -0.091 176.425 176.600 -0.140 0.000 1.048 43 K CA 0.674 56.921 56.287 -0.066 0.000 0.987 43 K CB 0.043 32.517 32.500 -0.042 0.000 0.800 43 K HN 0.788 nan 8.250 nan 0.000 0.486 44 N N 0.101 118.676 118.700 -0.210 0.000 2.455 44 N HA 0.374 5.113 4.740 -0.001 0.000 0.278 44 N C -1.244 174.101 175.510 -0.275 0.000 1.291 44 N CA -0.557 52.230 53.050 -0.437 0.000 0.780 44 N CB 2.063 40.018 38.487 -0.888 0.000 1.520 44 N HN -0.044 nan 8.380 nan 0.000 0.486 45 I N 1.446 121.851 120.570 -0.275 0.000 2.534 45 I HA 0.422 4.592 4.170 -0.001 0.000 0.288 45 I C -0.793 175.222 176.117 -0.170 0.000 1.077 45 I CA -0.509 60.724 61.300 -0.112 0.000 1.051 45 I CB 2.170 40.209 38.000 0.066 0.000 1.234 45 I HN 0.280 nan 8.210 nan 0.000 0.425 46 I N 6.863 127.373 120.570 -0.100 0.000 2.382 46 I HA 0.364 4.534 4.170 -0.001 0.000 0.285 46 I C -0.647 175.392 176.117 -0.131 0.000 1.007 46 I CA -0.490 60.748 61.300 -0.104 0.000 1.142 46 I CB 1.827 39.836 38.000 0.014 0.000 1.289 46 I HN 0.342 nan 8.210 nan 0.000 0.453 47 L N 7.246 128.338 121.223 -0.217 0.000 2.265 47 L HA 0.500 4.839 4.340 -0.001 0.000 0.289 47 L C -1.099 175.660 176.870 -0.185 0.000 1.033 47 L CA -0.677 54.054 54.840 -0.181 0.000 0.814 47 L CB 1.051 43.015 42.059 -0.158 0.000 1.203 47 L HN 0.447 nan 8.230 nan 0.000 0.423 48 L N 6.394 127.511 121.223 -0.177 0.000 2.313 48 L HA 0.493 4.833 4.340 -0.001 0.000 0.283 48 L C -0.158 176.588 176.870 -0.206 0.000 1.013 48 L CA -0.528 54.212 54.840 -0.166 0.000 0.816 48 L CB 1.861 43.836 42.059 -0.141 0.000 1.236 48 L HN 0.471 nan 8.230 nan 0.000 0.419 49 I N 2.660 123.117 120.570 -0.188 0.000 2.362 49 I HA 0.345 4.515 4.170 -0.001 0.000 0.289 49 I C 0.730 176.768 176.117 -0.131 0.000 0.994 49 I CA -0.260 60.920 61.300 -0.201 0.000 1.158 49 I CB 1.741 39.623 38.000 -0.196 0.000 1.315 49 I HN 0.591 nan 8.210 nan 0.000 0.451 50 G N 5.078 113.794 108.800 -0.140 0.000 2.350 50 G HA2 0.131 4.091 3.960 -0.001 0.000 0.306 50 G HA3 0.131 4.091 3.960 -0.001 0.000 0.306 50 G C -0.195 174.648 174.900 -0.094 0.000 1.094 50 G CA -0.325 44.705 45.100 -0.117 0.000 0.953 50 G HN 0.596 nan 8.290 nan 0.000 0.420 51 D N 2.081 122.451 120.400 -0.051 0.000 2.401 51 D HA 0.307 4.947 4.640 -0.001 0.000 0.254 51 D C 1.467 177.742 176.300 -0.042 0.000 1.192 51 D CA 1.347 55.324 54.000 -0.039 0.000 0.885 51 D CB 0.872 41.711 40.800 0.064 0.000 1.147 51 D HN 0.760 nan 8.370 nan 0.000 0.478 52 G N 4.197 112.877 108.800 -0.200 0.000 2.184 52 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.264 52 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.264 52 G C 0.719 175.641 174.900 0.037 0.000 0.975 52 G CA 0.416 45.532 45.100 0.026 0.000 0.642 52 G HN 0.579 nan 8.290 nan 0.000 0.536 53 M N 2.231 121.804 119.600 -0.045 0.000 3.237 53 M HA 0.463 4.942 4.480 -0.001 0.000 0.266 53 M C 1.110 177.402 176.300 -0.013 0.000 1.456 53 M CA 0.527 55.806 55.300 -0.035 0.000 1.593 53 M CB -0.685 31.867 32.600 -0.080 0.000 1.129 53 M HN 0.275 nan 8.290 nan 0.000 0.547 54 G N 1.532 110.354 108.800 0.036 0.000 2.563 54 G HA2 0.089 4.049 3.960 -0.001 0.000 0.283 54 G HA3 0.089 4.049 3.960 -0.001 0.000 0.283 54 G C 0.293 175.227 174.900 0.056 0.000 1.309 54 G CA -0.424 44.715 45.100 0.064 0.000 1.022 54 G HN 0.667 nan 8.290 nan 0.000 0.501 55 D N -0.736 119.705 120.400 0.069 0.000 2.178 55 D HA -0.153 4.487 4.640 -0.001 0.000 0.201 55 D C 2.449 178.785 176.300 0.061 0.000 0.980 55 D CA 1.567 55.604 54.000 0.062 0.000 0.842 55 D CB 0.137 40.977 40.800 0.066 0.000 0.948 55 D HN 0.284 nan 8.370 nan 0.000 0.472 56 S N 0.518 116.254 115.700 0.059 0.000 2.355 56 S HA -0.170 4.300 4.470 -0.001 0.000 0.222 56 S C 1.773 176.400 174.600 0.045 0.000 1.031 56 S CA 1.170 59.398 58.200 0.046 0.000 0.993 56 S CB 0.080 63.301 63.200 0.034 0.000 0.859 56 S HN 0.053 nan 8.310 nan 0.000 0.453 57 E N 1.163 121.390 120.200 0.045 0.000 2.110 57 E HA -0.018 4.332 4.350 -0.001 0.000 0.193 57 E C 1.881 178.520 176.600 0.065 0.000 0.988 57 E CA 1.135 57.557 56.400 0.038 0.000 0.804 57 E CB -0.309 29.402 29.700 0.018 0.000 0.745 57 E HN 0.589 nan 8.360 nan 0.000 0.458 58 I N 0.395 121.008 120.570 0.073 0.000 2.252 58 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 58 I C 1.992 178.230 176.117 0.202 0.000 1.102 58 I CA 1.330 62.711 61.300 0.135 0.000 1.385 58 I CB -0.420 37.639 38.000 0.099 0.000 1.064 58 I HN 0.116 nan 8.210 nan 0.000 0.414 59 T N 0.865 115.493 114.554 0.124 0.000 2.746 59 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 59 T C 2.072 176.832 174.700 0.100 0.000 1.039 59 T CA 1.471 63.630 62.100 0.098 0.000 1.142 59 T CB -0.359 68.548 68.868 0.065 0.000 0.866 59 T HN 0.470 nan 8.240 nan 0.000 0.444 60 A N 1.451 124.331 122.820 0.101 0.000 1.902 60 A HA 0.188 4.508 4.320 -0.001 0.000 0.217 60 A C 2.641 180.328 177.584 0.172 0.000 1.181 60 A CA 1.781 53.883 52.037 0.109 0.000 0.623 60 A CB -1.073 17.970 19.000 0.072 0.000 0.818 60 A HN 0.512 nan 8.150 nan 0.000 0.443 61 A N -0.640 122.308 122.820 0.213 0.000 1.930 61 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 61 A C 2.248 180.029 177.584 0.328 0.000 1.175 61 A CA 1.521 53.755 52.037 0.328 0.000 0.627 61 A CB -0.445 18.769 19.000 0.356 0.000 0.815 61 A HN 0.537 nan 8.150 nan 0.000 0.443 62 R N -0.189 120.394 120.500 0.138 0.000 2.062 62 R HA -0.148 4.191 4.340 -0.001 0.000 0.231 62 R C 1.854 178.065 176.300 -0.148 0.000 1.136 62 R CA 1.641 57.519 56.100 -0.370 0.000 0.948 62 R CB -0.365 29.751 30.300 -0.307 0.000 0.845 62 R HN 0.497 nan 8.270 nan 0.000 0.430 63 N N 0.148 118.842 118.700 -0.010 0.000 2.060 63 N HA -0.253 4.487 4.740 -0.001 0.000 0.195 63 N C 1.539 177.078 175.510 0.049 0.000 1.028 63 N CA 1.639 54.700 53.050 0.017 0.000 0.861 63 N CB -0.722 37.799 38.487 0.056 0.000 1.029 63 N HN 0.332 nan 8.380 nan 0.000 0.428 64 Y N 0.833 121.155 120.300 0.038 0.000 2.133 64 Y HA -0.036 4.513 4.550 -0.000 0.000 0.287 64 Y C 2.278 178.229 175.900 0.085 0.000 1.134 64 Y CA 1.986 60.133 58.100 0.078 0.000 1.133 64 Y CB -0.412 38.139 38.460 0.152 0.000 0.987 64 Y HN 0.082 nan 8.280 nan 0.000 0.502 65 A N -0.605 122.393 122.820 0.296 0.000 1.975 65 A HA 0.008 4.328 4.320 -0.001 0.000 0.215 65 A C 1.739 179.330 177.584 0.011 0.000 1.170 65 A CA 1.467 53.647 52.037 0.237 0.000 0.656 65 A CB -0.151 19.114 19.000 0.441 0.000 0.821 65 A HN 0.500 nan 8.150 nan 0.000 0.449 66 E N -1.117 119.011 120.200 -0.120 0.000 2.562 66 E HA 0.329 4.679 4.350 -0.001 0.000 0.214 66 E C 0.613 177.143 176.600 -0.117 0.000 0.979 66 E CA 0.574 56.884 56.400 -0.149 0.000 1.002 66 E CB 0.561 30.085 29.700 -0.294 0.000 1.048 66 E HN 0.690 nan 8.360 nan 0.000 0.488 67 G N 1.241 109.976 108.800 -0.109 0.000 2.705 67 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.686 67 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.686 67 G C 0.820 175.678 174.900 -0.071 0.000 1.285 67 G CA -0.182 44.868 45.100 -0.082 0.000 0.800 67 G HN 0.191 nan 8.290 nan 0.000 0.611 68 A N 0.509 123.302 122.820 -0.045 0.000 1.948 68 A HA 0.178 4.498 4.320 -0.001 0.000 0.220 68 A C 2.686 180.253 177.584 -0.028 0.000 1.177 68 A CA 2.749 54.767 52.037 -0.030 0.000 0.636 68 A CB -0.603 18.387 19.000 -0.017 0.000 0.815 68 A HN 2.423 nan 8.150 nan 0.000 0.449 69 G N -1.116 107.667 108.800 -0.028 0.000 3.042 69 G HA2 0.404 4.364 3.960 -0.001 0.000 0.212 69 G HA3 0.404 4.364 3.960 -0.001 0.000 0.212 69 G C 0.760 175.652 174.900 -0.014 0.000 1.166 69 G CA 0.641 45.729 45.100 -0.020 0.000 0.767 69 G HN 0.754 nan 8.290 nan 0.000 0.546 70 G N -0.345 108.437 108.800 -0.029 0.000 2.525 70 G HA2 0.445 4.404 3.960 -0.001 0.000 0.276 70 G HA3 0.445 4.404 3.960 -0.001 0.000 0.276 70 G C -0.984 173.959 174.900 0.072 0.000 1.388 70 G CA -0.567 44.525 45.100 -0.014 0.000 1.050 70 G HN 0.368 nan 8.290 nan 0.000 0.520 71 F N -1.482 118.371 119.950 -0.162 0.000 2.622 71 F HA 0.544 5.071 4.527 -0.000 0.000 0.318 71 F C -1.787 173.967 175.800 -0.077 0.000 1.135 71 F CA -1.642 56.292 58.000 -0.109 0.000 1.015 71 F CB 1.239 40.215 39.000 -0.039 0.000 1.275 71 F HN 0.277 nan 8.300 nan 0.000 0.457 72 F N 6.448 126.127 119.950 -0.451 0.000 2.438 72 F HA 0.328 4.855 4.527 -0.000 0.000 0.360 72 F C 1.382 176.670 175.800 -0.853 0.000 1.118 72 F CA -0.463 57.260 58.000 -0.461 0.000 1.164 72 F CB 0.849 39.675 39.000 -0.290 0.000 1.131 72 F HN 0.431 nan 8.300 nan 0.000 0.527 73 K N 2.351 122.546 120.400 -0.342 0.000 2.211 73 K HA -0.115 4.205 4.320 -0.001 0.000 0.204 73 K C 1.908 178.351 176.600 -0.261 0.000 1.047 73 K CA 1.093 57.187 56.287 -0.322 0.000 0.935 73 K CB -0.604 31.866 32.500 -0.050 0.000 0.728 73 K HN 0.796 nan 8.250 nan 0.000 0.452 74 G N 0.540 109.217 108.800 -0.205 0.000 2.688 74 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.214 74 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.214 74 G C 1.625 176.408 174.900 -0.196 0.000 1.211 74 G CA -0.077 44.915 45.100 -0.180 0.000 0.853 74 G HN 0.131 nan 8.290 nan 0.000 0.591 75 I N 1.484 121.918 120.570 -0.227 0.000 2.248 75 I HA -0.155 4.015 4.170 -0.001 0.000 0.248 75 I C 1.512 177.565 176.117 -0.106 0.000 1.107 75 I CA 1.311 62.494 61.300 -0.195 0.000 1.373 75 I CB -0.070 37.741 38.000 -0.316 0.000 1.055 75 I HN 0.103 nan 8.210 nan 0.000 0.418 76 D N 0.447 120.763 120.400 -0.140 0.000 2.360 76 D HA 0.133 4.773 4.640 -0.001 0.000 0.210 76 D C 1.914 178.230 176.300 0.026 0.000 1.047 76 D CA 0.517 54.483 54.000 -0.056 0.000 0.854 76 D CB 0.421 41.174 40.800 -0.078 0.000 0.936 76 D HN 0.267 nan 8.370 nan 0.000 0.514 77 A N 0.274 123.039 122.820 -0.093 0.000 2.208 77 A HA 0.086 4.406 4.320 -0.001 0.000 0.209 77 A C 0.953 178.569 177.584 0.054 0.000 1.161 77 A CA 0.001 52.079 52.037 0.068 0.000 0.782 77 A CB -0.249 18.741 19.000 -0.017 0.000 0.816 77 A HN 0.106 nan 8.150 nan 0.000 0.477 78 L N 1.038 122.278 121.223 0.029 0.000 2.410 78 L HA 0.176 4.516 4.340 -0.001 0.000 0.273 78 L C -0.994 175.932 176.870 0.094 0.000 1.144 78 L CA -1.019 53.857 54.840 0.060 0.000 0.863 78 L CB 0.667 42.751 42.059 0.042 0.000 1.140 78 L HN 0.141 nan 8.230 nan 0.000 0.463 79 P HA -0.025 nan 4.420 nan 0.000 0.227 79 P C 0.004 177.349 177.300 0.076 0.000 1.161 79 P CA 0.616 63.781 63.100 0.108 0.000 0.788 79 P CB 0.615 32.393 31.700 0.129 0.000 0.822 80 L N 1.349 122.613 121.223 0.068 0.000 2.287 80 L HA 0.390 4.730 4.340 -0.001 0.000 0.287 80 L C 0.553 177.438 176.870 0.025 0.000 1.022 80 L CA -0.185 54.678 54.840 0.038 0.000 0.814 80 L CB 0.905 42.978 42.059 0.025 0.000 1.217 80 L HN -0.025 nan 8.230 nan 0.000 0.420 81 T N -0.046 114.521 114.554 0.020 0.000 2.906 81 T HA 0.978 5.327 4.350 -0.001 0.000 0.295 81 T C -0.097 174.608 174.700 0.008 0.000 1.061 81 T CA -0.599 61.506 62.100 0.008 0.000 1.000 81 T CB 2.617 71.496 68.868 0.019 0.000 1.103 81 T HN 0.748 nan 8.240 nan 0.000 0.486 82 G N 0.261 109.058 108.800 -0.005 0.000 2.682 82 G HA2 0.597 4.557 3.960 -0.001 0.000 0.303 82 G HA3 0.597 4.557 3.960 -0.001 0.000 0.303 82 G C -2.187 172.723 174.900 0.016 0.000 1.341 82 G CA -0.923 44.186 45.100 0.015 0.000 0.784 82 G HN 0.738 nan 8.290 nan 0.000 0.497 83 Q N -0.569 119.268 119.800 0.061 0.000 2.356 83 Q HA 0.621 4.960 4.340 -0.001 0.000 0.270 83 Q C -1.394 174.737 176.000 0.218 0.000 1.058 83 Q CA -0.782 55.087 55.803 0.110 0.000 0.802 83 Q CB 2.537 31.341 28.738 0.110 0.000 1.303 83 Q HN 0.726 nan 8.270 nan 0.000 0.444 84 Y N -1.365 118.990 120.300 0.093 0.000 2.536 84 Y HA 0.833 5.382 4.550 -0.001 0.000 0.347 84 Y C -0.636 175.321 175.900 0.095 0.000 1.000 84 Y CA -1.892 56.268 58.100 0.100 0.000 1.051 84 Y CB 0.574 39.098 38.460 0.107 0.000 1.259 84 Y HN 0.569 nan 8.280 nan 0.000 0.468 85 T N 0.099 114.686 114.554 0.056 0.000 2.909 85 T HA 0.469 4.819 4.350 -0.001 0.000 0.286 85 T C -0.540 173.947 174.700 -0.355 0.000 1.002 85 T CA -0.205 61.811 62.100 -0.140 0.000 1.074 85 T CB 0.650 69.555 68.868 0.061 0.000 0.984 85 T HN 0.960 nan 8.240 nan 0.000 0.495 86 H N -0.738 118.262 119.070 -0.117 0.000 2.777 86 H HA 0.294 4.849 4.556 -0.001 0.000 0.244 86 H C -0.271 174.976 175.328 -0.135 0.000 1.185 86 H CA -1.215 54.698 56.048 -0.226 0.000 0.945 86 H CB -1.401 28.273 29.762 -0.146 0.000 1.994 86 H HN 0.729 nan 8.280 nan 0.000 0.638 87 Y N 0.670 120.934 120.300 -0.060 0.000 2.652 87 Y HA 0.482 5.032 4.550 -0.001 0.000 0.344 87 Y C 0.414 176.296 175.900 -0.030 0.000 1.254 87 Y CA -0.714 57.377 58.100 -0.015 0.000 1.480 87 Y CB 0.389 38.819 38.460 -0.050 0.000 1.345 87 Y HN 0.326 nan 8.280 nan 0.000 0.617 88 A N 3.869 126.741 122.820 0.087 0.000 2.420 88 A HA 0.818 5.137 4.320 -0.001 0.000 0.291 88 A C -0.893 176.722 177.584 0.053 0.000 1.228 88 A CA -1.167 50.872 52.037 0.004 0.000 0.933 88 A CB 0.611 19.608 19.000 -0.005 0.000 1.428 88 A HN 0.822 nan 8.150 nan 0.000 0.493 89 L N 0.562 121.797 121.223 0.020 0.000 2.333 89 L HA 0.376 4.716 4.340 -0.001 0.000 0.269 89 L C 0.081 176.964 176.870 0.022 0.000 1.010 89 L CA -0.890 53.961 54.840 0.019 0.000 0.818 89 L CB 1.526 43.596 42.059 0.017 0.000 1.306 89 L HN 0.776 nan 8.230 nan 0.000 0.430 90 N N 1.987 120.678 118.700 -0.016 0.000 2.470 90 N HA 0.004 4.744 4.740 -0.001 0.000 0.268 90 N C 0.565 176.063 175.510 -0.020 0.000 1.136 90 N CA 0.116 53.158 53.050 -0.015 0.000 0.961 90 N CB 1.471 39.936 38.487 -0.037 0.000 1.067 90 N HN 0.649 nan 8.380 nan 0.000 0.468 91 K N 3.589 123.967 120.400 -0.036 0.000 2.103 91 K HA -0.205 4.114 4.320 -0.001 0.000 0.207 91 K C 1.486 178.002 176.600 -0.141 0.000 1.048 91 K CA 1.428 57.626 56.287 -0.149 0.000 0.930 91 K CB 0.110 32.348 32.500 -0.436 0.000 0.716 91 K HN 0.351 nan 8.250 nan 0.000 0.444 92 K N 0.109 120.447 120.400 -0.105 0.000 2.007 92 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 92 K C 1.947 178.521 176.600 -0.044 0.000 1.047 92 K CA 2.198 58.441 56.287 -0.074 0.000 0.937 92 K CB -0.413 32.052 32.500 -0.059 0.000 0.718 92 K HN 0.364 nan 8.250 nan 0.000 0.438 93 T N -4.035 110.497 114.554 -0.037 0.000 3.057 93 T HA 0.213 4.562 4.350 -0.001 0.000 0.254 93 T C 1.453 176.140 174.700 -0.020 0.000 1.094 93 T CA 0.614 62.701 62.100 -0.022 0.000 1.088 93 T CB 0.063 68.919 68.868 -0.020 0.000 0.934 93 T HN 0.363 nan 8.240 nan 0.000 0.497 94 G N 1.533 110.314 108.800 -0.031 0.000 2.184 94 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.264 94 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.264 94 G C 0.083 174.970 174.900 -0.022 0.000 0.975 94 G CA 0.469 45.553 45.100 -0.027 0.000 0.642 94 G HN 0.687 nan 8.290 nan 0.000 0.536 95 K N 0.798 121.177 120.400 -0.036 0.000 2.107 95 K HA 0.461 4.780 4.320 -0.001 0.000 0.251 95 K C -2.344 174.191 176.600 -0.108 0.000 1.012 95 K CA -1.795 54.457 56.287 -0.060 0.000 0.920 95 K CB 0.561 33.027 32.500 -0.056 0.000 1.033 95 K HN 0.016 nan 8.250 nan 0.000 0.478 96 P HA -0.018 nan 4.420 nan 0.000 0.271 96 P C -1.172 175.808 177.300 -0.532 0.000 1.216 96 P CA 0.085 62.978 63.100 -0.345 0.000 0.776 96 P CB 0.486 31.800 31.700 -0.644 0.000 0.881 97 D N 1.733 121.922 120.400 -0.351 0.000 2.453 97 D HA 0.136 4.776 4.640 -0.001 0.000 0.238 97 D C 0.206 176.367 176.300 -0.231 0.000 1.088 97 D CA -0.525 53.316 54.000 -0.264 0.000 0.854 97 D CB 0.408 41.166 40.800 -0.070 0.000 1.076 97 D HN 0.250 nan 8.370 nan 0.000 0.533 98 Y N 1.613 121.953 120.300 0.066 0.000 2.483 98 Y HA 0.001 4.551 4.550 -0.000 0.000 0.291 98 Y C 0.895 176.862 175.900 0.111 0.000 1.143 98 Y CA 0.354 58.501 58.100 0.078 0.000 1.289 98 Y CB 0.150 38.626 38.460 0.026 0.000 0.983 98 Y HN 0.133 nan 8.280 nan 0.000 0.556 99 V N 0.060 120.086 119.914 0.187 0.000 2.409 99 V HA 0.202 4.322 4.120 -0.001 0.000 0.290 99 V C 0.149 176.296 176.094 0.087 0.000 1.017 99 V CA -1.058 61.335 62.300 0.154 0.000 0.841 99 V CB 1.432 33.320 31.823 0.107 0.000 1.003 99 V HN 0.025 nan 8.190 nan 0.000 0.426 100 T N 3.348 117.970 114.554 0.114 0.000 2.882 100 T HA 0.325 4.675 4.350 -0.001 0.000 0.287 100 T C -0.178 174.486 174.700 -0.061 0.000 1.014 100 T CA -0.388 61.740 62.100 0.048 0.000 1.049 100 T CB 0.880 69.814 68.868 0.110 0.000 1.001 100 T HN 0.939 nan 8.240 nan 0.000 0.525 101 D N 1.067 121.430 120.400 -0.062 0.000 2.549 101 D HA 0.312 4.951 4.640 -0.001 0.000 0.270 101 D C 1.074 177.380 176.300 0.011 0.000 1.181 101 D CA -0.622 53.317 54.000 -0.103 0.000 1.070 101 D CB 0.500 41.262 40.800 -0.063 0.000 1.154 101 D HN 0.417 nan 8.370 nan 0.000 0.602 102 S N -0.613 115.135 115.700 0.081 0.000 2.419 102 S HA -0.044 4.426 4.470 -0.001 0.000 0.233 102 S C 1.827 176.428 174.600 0.001 0.000 1.016 102 S CA 1.040 59.336 58.200 0.160 0.000 0.974 102 S CB -0.406 62.912 63.200 0.198 0.000 0.786 102 S HN 0.653 nan 8.310 nan 0.000 0.492 103 A N 1.776 124.564 122.820 -0.052 0.000 1.854 103 A HA 0.315 4.635 4.320 -0.001 0.000 0.214 103 A C 2.394 179.848 177.584 -0.215 0.000 1.192 103 A CA 1.335 53.289 52.037 -0.138 0.000 0.611 103 A CB -1.172 17.756 19.000 -0.121 0.000 0.832 103 A HN 0.499 nan 8.150 nan 0.000 0.442 104 A N 0.446 123.152 122.820 -0.189 0.000 1.933 104 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 104 A C 2.505 179.952 177.584 -0.227 0.000 1.175 104 A CA 2.424 54.328 52.037 -0.222 0.000 0.628 104 A CB -0.916 17.985 19.000 -0.166 0.000 0.814 104 A HN 0.918 nan 8.150 nan 0.000 0.444 105 S N 0.111 115.713 115.700 -0.164 0.000 2.371 105 S HA 0.094 4.563 4.470 -0.001 0.000 0.224 105 S C 2.135 176.421 174.600 -0.524 0.000 1.029 105 S CA 1.174 59.287 58.200 -0.147 0.000 0.978 105 S CB -0.731 62.519 63.200 0.082 0.000 0.833 105 S HN 0.876 nan 8.310 nan 0.000 0.466 106 A N 1.739 124.102 122.820 -0.761 0.000 1.933 106 A HA -0.025 4.295 4.320 -0.001 0.000 0.218 106 A C 2.389 179.269 177.584 -1.173 0.000 1.175 106 A CA 2.039 53.146 52.037 -1.549 0.000 0.628 106 A CB -1.640 16.889 19.000 -0.787 0.000 0.814 106 A HN 0.553 nan 8.150 nan 0.000 0.444 107 T N 0.168 114.338 114.554 -0.641 0.000 2.746 107 T HA -0.009 4.341 4.350 -0.001 0.000 0.267 107 T C 2.228 176.672 174.700 -0.427 0.000 1.039 107 T CA 1.487 63.310 62.100 -0.462 0.000 1.142 107 T CB -0.420 68.243 68.868 -0.342 0.000 0.866 107 T HN 0.605 nan 8.240 nan 0.000 0.444 108 A N 1.524 124.116 122.820 -0.379 0.000 1.865 108 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 108 A C 2.149 179.670 177.584 -0.106 0.000 1.191 108 A CA 1.966 53.861 52.037 -0.235 0.000 0.623 108 A CB -1.145 17.752 19.000 -0.172 0.000 0.826 108 A HN 0.859 nan 8.150 nan 0.000 0.444 109 W N 1.095 122.396 121.300 0.001 0.000 2.584 109 W HA 0.049 4.708 4.660 -0.000 0.000 0.264 109 W C 1.765 178.365 176.519 0.136 0.000 1.264 109 W CA 1.207 58.613 57.345 0.103 0.000 1.306 109 W CB -0.952 28.598 29.460 0.151 0.000 1.110 109 W HN 0.337 nan 8.180 nan 0.000 0.606 110 S N -0.441 115.122 115.700 -0.228 0.000 2.501 110 S HA 0.015 4.485 4.470 -0.001 0.000 0.220 110 S C 1.468 176.024 174.600 -0.073 0.000 0.997 110 S CA 0.964 59.156 58.200 -0.013 0.000 0.919 110 S CB -0.818 62.283 63.200 -0.165 0.000 0.778 110 S HN 0.391 nan 8.310 nan 0.000 0.523 111 T N -4.123 110.169 114.554 -0.436 0.000 2.969 111 T HA 0.528 4.878 4.350 -0.001 0.000 0.258 111 T C 1.489 175.257 174.700 -1.553 0.000 0.962 111 T CA 0.634 62.215 62.100 -0.865 0.000 0.903 111 T CB 0.105 68.705 68.868 -0.446 0.000 1.177 111 T HN 1.157 nan 8.240 nan 0.000 0.511 112 G N 0.852 109.063 108.800 -0.981 0.000 2.143 112 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.249 112 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.249 112 G C 0.011 174.762 174.900 -0.249 0.000 0.981 112 G CA 0.144 44.915 45.100 -0.548 0.000 0.665 112 G HN 1.300 nan 8.290 nan 0.000 0.528 113 V N 0.250 119.956 119.914 -0.346 0.000 2.709 113 V HA 0.711 4.831 4.120 -0.001 0.000 0.308 113 V C 0.067 176.016 176.094 -0.242 0.000 1.062 113 V CA -1.296 60.831 62.300 -0.288 0.000 0.901 113 V CB 1.631 33.151 31.823 -0.505 0.000 1.003 113 V HN 0.195 nan 8.190 nan 0.000 0.425 114 K N 2.997 123.290 120.400 -0.179 0.000 2.219 114 K HA 0.467 4.787 4.320 -0.001 0.000 0.258 114 K C -0.049 176.458 176.600 -0.155 0.000 1.008 114 K CA 0.041 56.224 56.287 -0.173 0.000 0.928 114 K CB 1.387 33.804 32.500 -0.138 0.000 0.983 114 K HN 0.887 nan 8.250 nan 0.000 0.484 115 T N -0.218 114.245 114.554 -0.151 0.000 2.645 115 T HA 0.447 4.797 4.350 -0.001 0.000 0.300 115 T C -1.529 173.113 174.700 -0.096 0.000 1.210 115 T CA -0.733 61.287 62.100 -0.133 0.000 1.034 115 T CB 0.358 69.085 68.868 -0.235 0.000 1.537 115 T HN 0.423 nan 8.240 nan 0.000 0.492 116 Y N 0.765 121.014 120.300 -0.085 0.000 2.354 116 Y HA 0.700 5.250 4.550 -0.001 0.000 0.322 116 Y C 0.383 176.248 175.900 -0.058 0.000 1.253 116 Y CA -1.413 56.647 58.100 -0.067 0.000 1.272 116 Y CB 0.038 38.461 38.460 -0.062 0.000 1.255 116 Y HN 0.352 nan 8.280 nan 0.000 0.500 117 N N 1.151 119.877 118.700 0.044 0.000 2.412 117 N HA 0.280 5.020 4.740 -0.001 0.000 0.258 117 N C 1.043 176.533 175.510 -0.032 0.000 1.236 117 N CA 1.436 54.471 53.050 -0.026 0.000 0.882 117 N CB 0.843 39.340 38.487 0.018 0.000 1.066 117 N HN 1.114 nan 8.380 nan 0.000 0.465 118 G N -0.104 108.625 108.800 -0.118 0.000 2.232 118 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.226 118 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.226 118 G C 0.192 174.977 174.900 -0.192 0.000 0.996 118 G CA 0.125 45.177 45.100 -0.081 0.000 0.626 118 G HN 0.897 nan 8.290 nan 0.000 0.509 119 A N 0.292 122.810 122.820 -0.503 0.000 2.340 119 A HA 0.798 5.118 4.320 -0.001 0.000 0.268 119 A C -0.033 177.352 177.584 -0.332 0.000 1.100 119 A CA 0.069 51.768 52.037 -0.564 0.000 0.803 119 A CB 0.584 18.875 19.000 -1.180 0.000 1.043 119 A HN 0.901 nan 8.150 nan 0.000 0.488 120 L N 1.743 122.835 121.223 -0.218 0.000 2.404 120 L HA 0.536 4.875 4.340 -0.001 0.000 0.272 120 L C 1.035 177.809 176.870 -0.160 0.000 0.980 120 L CA 0.144 54.866 54.840 -0.196 0.000 0.836 120 L CB 1.722 43.685 42.059 -0.160 0.000 1.238 120 L HN 1.241 nan 8.230 nan 0.000 0.408 121 G N 2.754 111.448 108.800 -0.178 0.000 2.153 121 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.252 121 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.252 121 G C -0.097 174.917 174.900 0.191 0.000 0.994 121 G CA 0.422 45.487 45.100 -0.058 0.000 0.698 121 G HN 0.696 nan 8.290 nan 0.000 0.521 122 V N -2.682 117.272 119.914 0.066 0.000 3.040 122 V HA 0.890 5.010 4.120 -0.001 0.000 0.312 122 V C 0.067 176.215 176.094 0.089 0.000 1.115 122 V CA -0.453 61.928 62.300 0.134 0.000 0.998 122 V CB 2.123 34.015 31.823 0.115 0.000 1.042 122 V HN 0.387 nan 8.190 nan 0.000 0.433 123 D N 1.989 122.498 120.400 0.181 0.000 2.539 123 D HA 0.294 4.934 4.640 -0.001 0.000 0.280 123 D C 1.367 177.735 176.300 0.113 0.000 1.208 123 D CA -0.169 53.881 54.000 0.082 0.000 1.088 123 D CB 0.480 41.345 40.800 0.109 0.000 1.149 123 D HN 0.793 nan 8.370 nan 0.000 0.596 124 I N -2.887 117.672 120.570 -0.018 0.000 2.916 124 I HA -0.098 4.071 4.170 -0.001 0.000 0.267 124 I C 0.694 176.704 176.117 -0.178 0.000 1.263 124 I CA 0.885 62.157 61.300 -0.046 0.000 1.471 124 I CB -0.569 37.307 38.000 -0.206 0.000 1.089 124 I HN 0.220 nan 8.210 nan 0.000 0.468 125 H N 1.959 121.090 119.070 0.103 0.000 2.529 125 H HA 0.242 4.798 4.556 -0.001 0.000 0.277 125 H C 0.087 175.455 175.328 0.067 0.000 1.004 125 H CA 0.222 56.304 56.048 0.057 0.000 1.167 125 H CB -0.046 29.744 29.762 0.046 0.000 1.445 125 H HN 0.541 nan 8.280 nan 0.000 0.554 126 E N 0.340 120.655 120.200 0.192 0.000 2.868 126 E HA -0.195 4.155 4.350 -0.001 0.000 0.278 126 E C 0.321 176.993 176.600 0.120 0.000 1.009 126 E CA 0.378 56.880 56.400 0.170 0.000 0.856 126 E CB -0.987 28.790 29.700 0.129 0.000 1.428 126 E HN 0.400 nan 8.360 nan 0.000 0.423 127 K N 1.691 122.170 120.400 0.132 0.000 2.174 127 K HA 0.151 4.471 4.320 -0.001 0.000 0.275 127 K C -0.298 176.283 176.600 -0.031 0.000 1.015 127 K CA -0.518 55.782 56.287 0.022 0.000 0.933 127 K CB 0.781 33.282 32.500 0.001 0.000 1.025 127 K HN -0.148 nan 8.250 nan 0.000 0.463 128 D N 2.544 122.852 120.400 -0.153 0.000 2.372 128 D HA 0.165 4.805 4.640 -0.001 0.000 0.243 128 D C -0.343 175.740 176.300 -0.361 0.000 1.121 128 D CA 0.371 54.254 54.000 -0.195 0.000 0.898 128 D CB 0.557 41.129 40.800 -0.380 0.000 1.202 128 D HN 0.418 nan 8.370 nan 0.000 0.428 129 H N 0.955 119.999 119.070 -0.044 0.000 2.679 129 H HA 0.284 4.840 4.556 -0.000 0.000 0.360 129 H C -2.265 173.075 175.328 0.020 0.000 1.105 129 H CA -1.540 54.478 56.048 -0.050 0.000 1.196 129 H CB 2.292 32.002 29.762 -0.087 0.000 1.636 129 H HN 0.189 nan 8.280 nan 0.000 0.531 130 P HA -0.032 nan 4.420 nan 0.000 0.268 130 P C 0.263 177.631 177.300 0.113 0.000 1.205 130 P CA -0.105 63.066 63.100 0.118 0.000 0.771 130 P CB 0.858 32.599 31.700 0.068 0.000 0.858 131 T N -0.472 114.152 114.554 0.117 0.000 2.902 131 T HA 0.200 4.550 4.350 -0.001 0.000 0.280 131 T C 1.288 176.031 174.700 0.071 0.000 0.992 131 T CA -0.683 61.451 62.100 0.057 0.000 1.015 131 T CB 0.564 69.424 68.868 -0.014 0.000 1.044 131 T HN 0.188 nan 8.240 nan 0.000 0.520 132 I N 1.039 121.646 120.570 0.062 0.000 2.335 132 I HA -0.036 4.134 4.170 -0.001 0.000 0.251 132 I C 2.055 177.945 176.117 -0.378 0.000 1.129 132 I CA 1.177 62.375 61.300 -0.171 0.000 1.402 132 I CB -0.469 37.332 38.000 -0.331 0.000 1.069 132 I HN 0.781 nan 8.210 nan 0.000 0.424 133 L N -0.080 120.961 121.223 -0.303 0.000 2.072 133 L HA -0.180 4.160 4.340 -0.001 0.000 0.205 133 L C 2.348 179.192 176.870 -0.043 0.000 1.079 133 L CA 1.527 56.262 54.840 -0.175 0.000 0.752 133 L CB -0.438 41.636 42.059 0.025 0.000 0.906 133 L HN 0.226 nan 8.230 nan 0.000 0.436 134 E N -0.440 119.757 120.200 -0.005 0.000 2.110 134 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 134 E C 2.166 178.775 176.600 0.014 0.000 0.988 134 E CA 1.658 58.077 56.400 0.031 0.000 0.804 134 E CB -0.154 29.587 29.700 0.068 0.000 0.745 134 E HN 0.543 nan 8.360 nan 0.000 0.458 135 M N 0.274 119.871 119.600 -0.006 0.000 2.132 135 M HA -0.100 4.380 4.480 -0.001 0.000 0.263 135 M C 2.433 178.714 176.300 -0.031 0.000 1.065 135 M CA 1.331 56.623 55.300 -0.013 0.000 1.122 135 M CB -0.084 32.505 32.600 -0.018 0.000 1.365 135 M HN 0.132 nan 8.290 nan 0.000 0.411 136 A N 0.277 123.059 122.820 -0.063 0.000 1.902 136 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 136 A C 2.118 179.718 177.584 0.025 0.000 1.181 136 A CA 1.946 53.968 52.037 -0.025 0.000 0.623 136 A CB -0.623 18.364 19.000 -0.022 0.000 0.818 136 A HN 0.433 nan 8.150 nan 0.000 0.443 137 K N -0.387 120.032 120.400 0.033 0.000 2.057 137 K HA -0.070 4.250 4.320 -0.001 0.000 0.207 137 K C 2.147 178.767 176.600 0.032 0.000 1.049 137 K CA 1.159 57.473 56.287 0.045 0.000 0.931 137 K CB -0.323 32.206 32.500 0.048 0.000 0.714 137 K HN 0.370 nan 8.250 nan 0.000 0.440 138 A N 0.866 123.700 122.820 0.023 0.000 1.940 138 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 138 A C 2.163 179.757 177.584 0.017 0.000 1.176 138 A CA 1.831 53.880 52.037 0.019 0.000 0.631 138 A CB -0.643 18.367 19.000 0.017 0.000 0.814 138 A HN 0.451 nan 8.150 nan 0.000 0.446 139 A N -2.011 120.817 122.820 0.014 0.000 2.235 139 A HA 0.400 4.720 4.320 -0.001 0.000 0.208 139 A C 1.781 179.378 177.584 0.022 0.000 1.172 139 A CA 1.249 53.294 52.037 0.013 0.000 0.786 139 A CB -0.893 18.109 19.000 0.003 0.000 0.804 139 A HN 1.897 nan 8.150 nan 0.000 0.479 140 G N -2.142 106.676 108.800 0.029 0.000 2.157 140 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.239 140 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.239 140 G C -0.078 174.853 174.900 0.053 0.000 0.982 140 G CA 0.168 45.289 45.100 0.036 0.000 0.650 140 G HN 0.333 nan 8.290 nan 0.000 0.527 141 L N 1.255 122.517 121.223 0.066 0.000 2.418 141 L HA 0.758 5.098 4.340 -0.001 0.000 0.265 141 L C 1.152 178.098 176.870 0.127 0.000 1.143 141 L CA 0.462 55.364 54.840 0.104 0.000 0.809 141 L CB 1.034 43.163 42.059 0.117 0.000 1.124 141 L HN 0.498 nan 8.230 nan 0.000 0.456 142 A N 0.883 123.805 122.820 0.169 0.000 2.351 142 A HA 0.647 4.967 4.320 -0.001 0.000 0.257 142 A C -0.050 177.660 177.584 0.210 0.000 1.087 142 A CA 0.045 52.172 52.037 0.148 0.000 0.798 142 A CB 0.133 19.201 19.000 0.115 0.000 1.033 142 A HN 0.753 nan 8.150 nan 0.000 0.488 143 T N -1.178 113.470 114.554 0.156 0.000 2.912 143 T HA 0.736 5.086 4.350 -0.001 0.000 0.299 143 T C -0.296 174.479 174.700 0.124 0.000 1.052 143 T CA -0.006 62.225 62.100 0.218 0.000 0.996 143 T CB 1.696 70.702 68.868 0.230 0.000 1.070 143 T HN 1.590 nan 8.240 nan 0.000 0.465 144 G N 0.982 109.851 108.800 0.115 0.000 2.612 144 G HA2 0.609 4.569 3.960 -0.001 0.000 0.298 144 G HA3 0.609 4.569 3.960 -0.001 0.000 0.298 144 G C -1.706 173.229 174.900 0.058 0.000 1.336 144 G CA -0.858 44.259 45.100 0.028 0.000 0.953 144 G HN 0.804 nan 8.290 nan 0.000 0.482 145 N N 0.341 119.071 118.700 0.050 0.000 2.533 145 N HA 0.491 5.230 4.740 -0.001 0.000 0.289 145 N C -1.462 174.070 175.510 0.037 0.000 1.103 145 N CA -0.276 52.817 53.050 0.072 0.000 0.877 145 N CB 2.045 40.594 38.487 0.102 0.000 1.419 145 N HN 0.284 nan 8.380 nan 0.000 0.517 146 V N 1.556 121.481 119.914 0.018 0.000 2.604 146 V HA 0.792 4.912 4.120 -0.001 0.000 0.305 146 V C -0.321 175.785 176.094 0.020 0.000 1.043 146 V CA -0.565 61.743 62.300 0.014 0.000 0.888 146 V CB 1.592 33.402 31.823 -0.021 0.000 0.995 146 V HN 0.709 nan 8.190 nan 0.000 0.429 147 S N 1.855 117.575 115.700 0.034 0.000 2.547 147 S HA 0.421 4.891 4.470 -0.001 0.000 0.270 147 S C 0.598 175.220 174.600 0.037 0.000 1.150 147 S CA 0.229 58.447 58.200 0.031 0.000 0.850 147 S CB 2.180 65.406 63.200 0.043 0.000 1.118 147 S HN 0.975 nan 8.310 nan 0.000 0.461 148 T N 0.640 115.207 114.554 0.021 0.000 3.100 148 T HA 0.518 4.868 4.350 -0.001 0.000 0.253 148 T C 0.896 175.619 174.700 0.040 0.000 1.118 148 T CA 0.466 62.579 62.100 0.022 0.000 1.058 148 T CB -0.113 68.749 68.868 -0.010 0.000 0.953 148 T HN 0.862 nan 8.240 nan 0.000 0.515 149 A N 1.434 124.280 122.820 0.045 0.000 2.257 149 A HA 0.539 4.859 4.320 -0.001 0.000 0.290 149 A C 0.075 177.689 177.584 0.051 0.000 1.201 149 A CA -0.842 51.227 52.037 0.054 0.000 0.863 149 A CB 0.339 19.375 19.000 0.061 0.000 1.256 149 A HN 0.507 nan 8.150 nan 0.000 0.506 150 E N -0.402 119.830 120.200 0.054 0.000 2.392 150 E HA 0.082 4.432 4.350 -0.001 0.000 0.264 150 E C 0.181 176.769 176.600 -0.020 0.000 1.024 150 E CA -0.562 55.858 56.400 0.034 0.000 0.903 150 E CB 0.363 30.097 29.700 0.058 0.000 0.963 150 E HN 0.408 nan 8.360 nan 0.000 0.432 151 L N 2.637 123.851 121.223 -0.016 0.000 2.362 151 L HA -0.155 4.184 4.340 -0.001 0.000 0.219 151 L C 1.646 178.433 176.870 -0.138 0.000 1.134 151 L CA 1.644 56.466 54.840 -0.030 0.000 0.807 151 L CB -0.741 41.340 42.059 0.037 0.000 0.927 151 L HN 0.527 nan 8.230 nan 0.000 0.447 152 Q N -1.295 118.321 119.800 -0.306 0.000 2.425 152 Q HA 0.008 4.348 4.340 -0.001 0.000 0.204 152 Q C 0.504 176.136 176.000 -0.614 0.000 0.933 152 Q CA -0.042 55.390 55.803 -0.618 0.000 0.939 152 Q CB -0.030 27.966 28.738 -1.236 0.000 1.044 152 Q HN 0.312 nan 8.270 nan 0.000 0.513 153 D N -0.573 119.647 120.400 -0.300 0.000 2.368 153 D HA 0.161 4.800 4.640 -0.001 0.000 0.240 153 D C 1.018 177.295 176.300 -0.038 0.000 1.169 153 D CA 0.585 54.547 54.000 -0.064 0.000 0.906 153 D CB 0.823 41.651 40.800 0.047 0.000 1.187 153 D HN 0.104 nan 8.370 nan 0.000 0.435 154 A N 2.001 124.836 122.820 0.024 0.000 1.896 154 A HA -0.287 4.033 4.320 -0.001 0.000 0.220 154 A C 2.116 179.687 177.584 -0.020 0.000 1.206 154 A CA 2.849 54.883 52.037 -0.006 0.000 0.647 154 A CB -1.309 17.700 19.000 0.015 0.000 0.828 154 A HN 0.730 nan 8.150 nan 0.000 0.455 155 T N 0.277 114.858 114.554 0.044 0.000 2.643 155 T HA -0.083 4.267 4.350 -0.001 0.000 0.264 155 T C -0.128 174.632 174.700 0.099 0.000 1.045 155 T CA 1.722 63.885 62.100 0.106 0.000 1.155 155 T CB -1.233 67.754 68.868 0.198 0.000 0.863 155 T HN 0.579 nan 8.240 nan 0.000 0.420 156 P HA 0.208 nan 4.420 nan 0.000 0.227 156 P C 1.328 178.631 177.300 0.005 0.000 1.161 156 P CA 0.884 64.021 63.100 0.062 0.000 0.788 156 P CB -0.103 31.623 31.700 0.043 0.000 0.822 157 A N 1.046 123.837 122.820 -0.049 0.000 1.930 157 A HA 0.051 4.371 4.320 -0.001 0.000 0.217 157 A C 2.440 179.946 177.584 -0.129 0.000 1.175 157 A CA 1.629 53.606 52.037 -0.100 0.000 0.627 157 A CB -1.476 17.442 19.000 -0.137 0.000 0.815 157 A HN 0.200 nan 8.150 nan 0.000 0.443 158 A N -0.915 121.820 122.820 -0.142 0.000 2.131 158 A HA 0.010 4.329 4.320 -0.001 0.000 0.220 158 A C 1.799 179.264 177.584 -0.199 0.000 1.158 158 A CA 1.451 53.358 52.037 -0.216 0.000 0.665 158 A CB -0.370 18.457 19.000 -0.289 0.000 0.795 158 A HN 0.379 nan 8.150 nan 0.000 0.460 159 L N -1.044 120.124 121.223 -0.091 0.000 2.418 159 L HA 0.006 4.345 4.340 -0.001 0.000 0.218 159 L C 1.921 178.753 176.870 -0.062 0.000 1.125 159 L CA 1.615 56.437 54.840 -0.031 0.000 0.835 159 L CB 0.365 42.487 42.059 0.104 0.000 0.953 159 L HN 0.456 nan 8.230 nan 0.000 0.454 160 V N -5.549 114.304 119.914 -0.102 0.000 3.382 160 V HA 0.725 4.844 4.120 -0.001 0.000 0.296 160 V C 0.433 176.440 176.094 -0.145 0.000 1.529 160 V CA 0.132 62.385 62.300 -0.077 0.000 1.048 160 V CB -0.038 31.778 31.823 -0.012 0.000 0.878 160 V HN 0.058 nan 8.190 nan 0.000 0.442 161 A N 0.054 122.703 122.820 -0.285 0.000 2.469 161 A HA 0.893 5.212 4.320 -0.001 0.000 0.299 161 A C -1.086 176.207 177.584 -0.484 0.000 1.098 161 A CA -0.525 51.360 52.037 -0.253 0.000 0.737 161 A CB 1.288 20.207 19.000 -0.136 0.000 1.312 161 A HN 0.520 nan 8.150 nan 0.000 0.414 162 H N 0.843 119.892 119.070 -0.036 0.000 3.092 162 H HA 0.497 5.053 4.556 -0.001 0.000 0.308 162 H C -1.078 174.237 175.328 -0.022 0.000 1.047 162 H CA -0.302 55.725 56.048 -0.034 0.000 1.466 162 H CB 1.167 30.913 29.762 -0.026 0.000 1.597 162 H HN 0.771 nan 8.280 nan 0.000 0.512 163 V N -0.214 119.731 119.914 0.052 0.000 3.114 163 V HA 0.384 4.503 4.120 -0.001 0.000 0.308 163 V C 1.121 177.242 176.094 0.044 0.000 1.168 163 V CA -0.800 61.528 62.300 0.046 0.000 1.015 163 V CB 1.880 33.717 31.823 0.024 0.000 1.050 163 V HN 0.659 nan 8.190 nan 0.000 0.433 164 T N -1.516 113.084 114.554 0.077 0.000 3.085 164 T HA 0.162 4.511 4.350 -0.001 0.000 0.263 164 T C 0.774 175.557 174.700 0.137 0.000 1.127 164 T CA 0.973 63.157 62.100 0.140 0.000 1.103 164 T CB -0.119 68.840 68.868 0.150 0.000 0.921 164 T HN 1.226 nan 8.240 nan 0.000 0.510 165 S N 0.714 116.457 115.700 0.071 0.000 2.575 165 S HA 0.374 4.843 4.470 -0.001 0.000 0.278 165 S C 0.960 175.583 174.600 0.038 0.000 1.139 165 S CA -1.064 57.171 58.200 0.059 0.000 0.954 165 S CB 1.452 64.690 63.200 0.063 0.000 1.054 165 S HN 0.459 nan 8.310 nan 0.000 0.483 166 R N 3.494 124.009 120.500 0.025 0.000 2.200 166 R HA -0.021 4.318 4.340 -0.001 0.000 0.234 166 R C 0.949 177.337 176.300 0.147 0.000 1.127 166 R CA 1.279 57.413 56.100 0.056 0.000 0.989 166 R CB -0.448 29.875 30.300 0.037 0.000 0.869 166 R HN 0.521 nan 8.270 nan 0.000 0.459 167 K N 0.421 120.869 120.400 0.081 0.000 2.504 167 K HA 0.044 4.364 4.320 -0.001 0.000 0.195 167 K C 0.263 176.915 176.600 0.087 0.000 1.036 167 K CA 0.434 56.738 56.287 0.029 0.000 0.984 167 K CB 0.157 32.633 32.500 -0.041 0.000 0.788 167 K HN 0.156 nan 8.250 nan 0.000 0.488 168 c N 2.502 121.178 118.600 0.127 0.000 3.247 168 c HA 0.122 4.691 4.570 -0.001 0.000 0.573 168 c C 1.341 175.534 174.090 0.171 0.000 1.106 168 c CA -0.852 55.541 56.329 0.105 0.000 1.209 168 c CB -2.282 40.262 42.510 0.057 0.000 1.460 168 c HN 0.357 nan 8.230 nan 0.000 0.634 169 Y N 1.760 122.030 120.300 -0.051 0.000 2.070 169 Y HA 0.046 4.596 4.550 -0.001 0.000 0.280 169 Y C 1.897 177.734 175.900 -0.105 0.000 1.148 169 Y CA 1.758 59.815 58.100 -0.072 0.000 1.125 169 Y CB -0.734 37.690 38.460 -0.061 0.000 0.975 169 Y HN 0.533 nan 8.280 nan 0.000 0.492 170 G N -3.075 105.777 108.800 0.087 0.000 3.105 170 G HA2 0.374 4.334 3.960 -0.001 0.000 0.277 170 G HA3 0.374 4.334 3.960 -0.001 0.000 0.277 170 G C -2.142 172.752 174.900 -0.010 0.000 1.375 170 G CA -1.024 44.064 45.100 -0.020 0.000 0.962 170 G HN -0.200 nan 8.290 nan 0.000 0.541 171 P HA -0.180 nan 4.420 nan 0.000 0.216 171 P C 2.362 179.661 177.300 -0.002 0.000 1.157 171 P CA 2.837 65.931 63.100 -0.010 0.000 0.880 171 P CB 0.113 31.807 31.700 -0.010 0.000 0.791 172 S N -0.595 115.104 115.700 -0.002 0.000 2.355 172 S HA -0.125 4.345 4.470 -0.001 0.000 0.222 172 S C 2.165 176.762 174.600 -0.005 0.000 1.031 172 S CA 1.274 59.472 58.200 -0.003 0.000 0.993 172 S CB -1.602 61.595 63.200 -0.005 0.000 0.859 172 S HN 0.126 nan 8.310 nan 0.000 0.453 173 A N 1.687 124.505 122.820 -0.004 0.000 1.933 173 A HA -0.001 4.319 4.320 -0.001 0.000 0.218 173 A C 2.392 179.978 177.584 0.002 0.000 1.175 173 A CA 1.982 54.013 52.037 -0.010 0.000 0.628 173 A CB -1.602 17.387 19.000 -0.019 0.000 0.814 173 A HN 0.584 nan 8.150 nan 0.000 0.444 174 T N 0.200 114.761 114.554 0.012 0.000 2.708 174 T HA -0.117 4.232 4.350 -0.001 0.000 0.266 174 T C 2.232 176.937 174.700 0.009 0.000 1.037 174 T CA 1.727 63.836 62.100 0.014 0.000 1.146 174 T CB -0.372 68.504 68.868 0.014 0.000 0.865 174 T HN 0.501 nan 8.240 nan 0.000 0.435 175 S N 0.872 116.575 115.700 0.006 0.000 2.400 175 S HA -0.147 4.322 4.470 -0.001 0.000 0.232 175 S C 2.034 176.635 174.600 0.002 0.000 1.025 175 S CA 1.191 59.393 58.200 0.004 0.000 0.993 175 S CB -0.237 62.964 63.200 0.002 0.000 0.808 175 S HN 0.585 nan 8.310 nan 0.000 0.478 176 E N 0.522 120.722 120.200 -0.001 0.000 2.122 176 E HA -0.005 4.345 4.350 -0.001 0.000 0.190 176 E C 1.539 178.138 176.600 -0.002 0.000 0.977 176 E CA 0.689 57.087 56.400 -0.004 0.000 0.820 176 E CB 0.141 29.836 29.700 -0.009 0.000 0.770 176 E HN 0.379 nan 8.360 nan 0.000 0.462 177 K N -1.182 119.219 120.400 0.001 0.000 2.370 177 K HA 0.198 4.517 4.320 -0.001 0.000 0.194 177 K C 0.147 176.757 176.600 0.016 0.000 1.070 177 K CA 0.093 56.384 56.287 0.006 0.000 0.998 177 K CB 1.131 33.633 32.500 0.003 0.000 0.911 177 K HN 0.000 nan 8.250 nan 0.000 0.533 178 c N 2.057 120.668 118.600 0.019 0.000 3.276 178 c HA 0.291 4.861 4.570 -0.001 0.000 0.226 178 c C -1.955 172.147 174.090 0.019 0.000 1.502 178 c CA -1.426 54.919 56.329 0.026 0.000 1.488 178 c CB 0.238 42.768 42.510 0.033 0.000 2.014 178 c HN 0.202 nan 8.230 nan 0.000 0.492 179 P HA -0.132 nan 4.420 nan 0.000 0.216 179 P C 1.755 179.062 177.300 0.012 0.000 1.153 179 P CA 1.868 64.974 63.100 0.010 0.000 0.858 179 P CB 0.132 31.836 31.700 0.006 0.000 0.789 180 G N -1.478 107.331 108.800 0.015 0.000 2.559 180 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 180 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 180 G C 1.109 176.020 174.900 0.018 0.000 1.126 180 G CA 0.692 45.801 45.100 0.015 0.000 0.778 180 G HN 0.351 nan 8.290 nan 0.000 0.543 181 N N -0.247 118.466 118.700 0.022 0.000 2.250 181 N HA 0.310 5.049 4.740 -0.001 0.000 0.190 181 N C 0.910 176.432 175.510 0.020 0.000 1.116 181 N CA 0.071 53.136 53.050 0.024 0.000 0.881 181 N CB 0.527 39.033 38.487 0.032 0.000 1.006 181 N HN 0.228 nan 8.380 nan 0.000 0.491 182 A N 1.010 123.839 122.820 0.016 0.000 2.545 182 A HA 0.002 4.322 4.320 -0.001 0.000 0.253 182 A C 1.311 178.904 177.584 0.014 0.000 1.074 182 A CA -0.147 51.898 52.037 0.013 0.000 0.760 182 A CB -0.039 18.967 19.000 0.010 0.000 1.005 182 A HN 0.287 nan 8.150 nan 0.000 0.506 183 L N 2.301 123.534 121.223 0.017 0.000 2.051 183 L HA -0.223 4.117 4.340 -0.001 0.000 0.214 183 L C 2.701 179.581 176.870 0.016 0.000 1.076 183 L CA 2.722 57.575 54.840 0.022 0.000 0.758 183 L CB -0.416 41.663 42.059 0.032 0.000 0.890 183 L HN 0.897 nan 8.230 nan 0.000 0.433 184 E N -0.291 119.917 120.200 0.013 0.000 2.409 184 E HA -0.225 4.125 4.350 -0.001 0.000 0.198 184 E C 1.104 177.707 176.600 0.005 0.000 1.024 184 E CA 1.071 57.475 56.400 0.008 0.000 0.861 184 E CB -0.319 29.385 29.700 0.007 0.000 0.788 184 E HN 0.544 nan 8.360 nan 0.000 0.521 185 K N 0.044 120.448 120.400 0.006 0.000 2.498 185 K HA 0.241 4.561 4.320 -0.001 0.000 0.207 185 K C 0.583 177.185 176.600 0.003 0.000 1.033 185 K CA 0.298 56.587 56.287 0.003 0.000 1.138 185 K CB 0.682 33.184 32.500 0.004 0.000 0.860 185 K HN 0.273 nan 8.250 nan 0.000 0.490 186 G N 0.966 109.769 108.800 0.004 0.000 2.179 186 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.260 186 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.260 186 G C 0.508 175.412 174.900 0.006 0.000 0.977 186 G CA -0.037 45.065 45.100 0.003 0.000 0.641 186 G HN 0.521 nan 8.290 nan 0.000 0.533 187 G N -0.666 108.140 108.800 0.010 0.000 2.621 187 G HA2 0.493 4.452 3.960 -0.001 0.000 0.271 187 G HA3 0.493 4.452 3.960 -0.001 0.000 0.271 187 G C 0.888 175.800 174.900 0.019 0.000 1.236 187 G CA 0.276 45.384 45.100 0.013 0.000 0.958 187 G HN 0.338 nan 8.290 nan 0.000 0.512 188 K N -0.324 120.089 120.400 0.022 0.000 2.365 188 K HA 0.238 4.558 4.320 -0.001 0.000 0.199 188 K C 1.196 177.818 176.600 0.037 0.000 1.045 188 K CA 0.833 57.139 56.287 0.032 0.000 0.962 188 K CB -0.069 32.453 32.500 0.036 0.000 0.759 188 K HN 0.918 nan 8.250 nan 0.000 0.469 189 G N 0.623 109.440 108.800 0.029 0.000 2.408 189 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.682 189 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.682 189 G C -0.523 174.382 174.900 0.008 0.000 1.303 189 G CA -0.494 44.618 45.100 0.020 0.000 0.966 189 G HN 0.166 nan 8.290 nan 0.000 0.560 190 S N -0.895 114.798 115.700 -0.011 0.000 2.624 190 S HA 0.574 5.044 4.470 -0.001 0.000 0.263 190 S C 1.852 176.420 174.600 -0.053 0.000 1.287 190 S CA 0.030 58.215 58.200 -0.024 0.000 0.990 190 S CB 0.956 64.133 63.200 -0.038 0.000 0.950 190 S HN 0.894 nan 8.310 nan 0.000 0.561 191 I N 0.895 121.426 120.570 -0.066 0.000 2.151 191 I HA -0.235 3.935 4.170 -0.001 0.000 0.243 191 I C 2.670 178.686 176.117 -0.169 0.000 1.080 191 I CA 1.825 63.057 61.300 -0.114 0.000 1.339 191 I CB -1.072 36.838 38.000 -0.150 0.000 1.039 191 I HN 0.739 nan 8.210 nan 0.000 0.409 192 T N -0.142 114.268 114.554 -0.240 0.000 2.788 192 T HA -0.172 4.178 4.350 -0.001 0.000 0.268 192 T C 1.735 176.258 174.700 -0.295 0.000 1.044 192 T CA 1.296 63.167 62.100 -0.382 0.000 1.139 192 T CB -0.241 68.257 68.868 -0.617 0.000 0.867 192 T HN 0.421 nan 8.240 nan 0.000 0.454 193 E N 0.996 121.081 120.200 -0.191 0.000 2.072 193 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 193 E C 2.520 179.082 176.600 -0.063 0.000 0.985 193 E CA 0.845 57.176 56.400 -0.115 0.000 0.801 193 E CB -0.076 29.593 29.700 -0.052 0.000 0.750 193 E HN 0.548 nan 8.360 nan 0.000 0.452 194 Q N 0.425 120.198 119.800 -0.046 0.000 2.167 194 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 194 Q C 2.374 178.368 176.000 -0.010 0.000 0.970 194 Q CA 0.648 56.450 55.803 -0.003 0.000 0.855 194 Q CB -0.045 28.702 28.738 0.015 0.000 0.911 194 Q HN 0.304 nan 8.270 nan 0.000 0.438 195 L N 0.289 121.478 121.223 -0.056 0.000 2.017 195 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 195 L C 1.918 178.783 176.870 -0.008 0.000 1.073 195 L CA 0.930 55.748 54.840 -0.038 0.000 0.745 195 L CB -0.125 41.890 42.059 -0.074 0.000 0.894 195 L HN 0.197 nan 8.230 nan 0.000 0.432 196 L N 0.460 121.641 121.223 -0.069 0.000 2.131 196 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 196 L C 2.300 179.220 176.870 0.084 0.000 1.092 196 L CA 1.427 56.225 54.840 -0.071 0.000 0.759 196 L CB -1.578 40.374 42.059 -0.178 0.000 0.903 196 L HN 0.416 nan 8.230 nan 0.000 0.435 197 N N -0.379 118.353 118.700 0.054 0.000 2.250 197 N HA -0.032 4.708 4.740 -0.001 0.000 0.181 197 N C 1.852 177.422 175.510 0.099 0.000 1.017 197 N CA 1.228 54.330 53.050 0.085 0.000 0.866 197 N CB -0.120 38.414 38.487 0.078 0.000 0.985 197 N HN 0.279 nan 8.380 nan 0.000 0.429 198 A N 0.845 123.720 122.820 0.092 0.000 2.019 198 A HA -0.082 4.238 4.320 -0.001 0.000 0.219 198 A C 0.977 178.622 177.584 0.102 0.000 1.164 198 A CA 0.508 52.599 52.037 0.090 0.000 0.644 198 A CB -0.474 18.571 19.000 0.075 0.000 0.805 198 A HN 0.357 nan 8.150 nan 0.000 0.449 199 R N -1.557 119.037 120.500 0.157 0.000 3.188 199 R HA -0.188 4.152 4.340 -0.001 0.000 0.247 199 R C 0.236 176.587 176.300 0.084 0.000 0.918 199 R CA 0.097 56.280 56.100 0.137 0.000 0.629 199 R CB -1.874 28.439 30.300 0.022 0.000 1.087 199 R HN 0.784 nan 8.270 nan 0.000 0.462 200 A N 0.668 123.561 122.820 0.121 0.000 2.406 200 A HA 0.077 4.397 4.320 -0.001 0.000 0.243 200 A C 1.110 178.733 177.584 0.065 0.000 1.082 200 A CA 0.094 52.190 52.037 0.097 0.000 0.786 200 A CB 0.274 19.343 19.000 0.114 0.000 1.029 200 A HN 0.551 nan 8.150 nan 0.000 0.495 201 D N -0.496 119.927 120.400 0.040 0.000 2.149 201 D HA -0.007 4.633 4.640 -0.001 0.000 0.201 201 D C -0.042 176.260 176.300 0.003 0.000 0.972 201 D CA 1.473 55.474 54.000 0.000 0.000 0.835 201 D CB 0.058 40.852 40.800 -0.010 0.000 0.966 201 D HN 0.192 nan 8.370 nan 0.000 0.476 202 V N 1.048 120.969 119.914 0.011 0.000 2.525 202 V HA 0.272 4.391 4.120 -0.001 0.000 0.299 202 V C -0.428 175.682 176.094 0.027 0.000 1.034 202 V CA -0.448 61.853 62.300 0.002 0.000 0.863 202 V CB 2.108 33.900 31.823 -0.052 0.000 0.999 202 V HN -0.100 nan 8.190 nan 0.000 0.423 203 T N 6.757 121.333 114.554 0.036 0.000 2.881 203 T HA 0.726 5.075 4.350 -0.001 0.000 0.291 203 T C -0.743 173.957 174.700 0.001 0.000 0.990 203 T CA -0.347 61.771 62.100 0.031 0.000 0.976 203 T CB 1.007 69.902 68.868 0.046 0.000 0.970 203 T HN 0.378 nan 8.240 nan 0.000 0.438 204 L N 2.518 123.758 121.223 0.029 0.000 2.436 204 L HA 0.903 5.243 4.340 -0.001 0.000 0.268 204 L C 0.482 177.418 176.870 0.110 0.000 0.974 204 L CA -0.635 54.257 54.840 0.087 0.000 0.826 204 L CB 2.136 44.318 42.059 0.205 0.000 1.291 204 L HN 0.910 nan 8.230 nan 0.000 0.406 205 G N 1.186 110.052 108.800 0.110 0.000 2.392 205 G HA2 0.502 4.461 3.960 -0.001 0.000 0.260 205 G HA3 0.502 4.461 3.960 -0.001 0.000 0.260 205 G C -1.023 173.930 174.900 0.088 0.000 1.226 205 G CA 0.073 45.248 45.100 0.125 0.000 0.913 205 G HN 0.797 nan 8.290 nan 0.000 0.483 206 G N -2.219 106.619 108.800 0.064 0.000 2.828 206 G HA2 0.643 4.603 3.960 -0.001 0.000 0.244 206 G HA3 0.643 4.603 3.960 -0.001 0.000 0.244 206 G C 0.938 175.854 174.900 0.028 0.000 1.365 206 G CA 0.410 45.538 45.100 0.047 0.000 1.041 206 G HN 2.346 nan 8.290 nan 0.000 0.560 207 G N -2.039 106.794 108.800 0.055 0.000 2.165 207 G HA2 0.167 4.127 3.960 -0.001 0.000 0.226 207 G HA3 0.167 4.127 3.960 -0.001 0.000 0.226 207 G C 1.018 176.022 174.900 0.174 0.000 1.035 207 G CA 0.937 46.099 45.100 0.105 0.000 0.744 207 G HN 1.583 nan 8.290 nan 0.000 0.501 208 A N -0.224 122.639 122.820 0.071 0.000 2.014 208 A HA 0.167 4.486 4.320 -0.001 0.000 0.218 208 A C 2.139 179.812 177.584 0.148 0.000 1.163 208 A CA 2.253 54.316 52.037 0.043 0.000 0.652 208 A CB -0.265 18.696 19.000 -0.065 0.000 0.808 208 A HN 0.648 nan 8.150 nan 0.000 0.449 209 K N -0.389 120.083 120.400 0.121 0.000 2.001 209 K HA -0.197 4.123 4.320 -0.001 0.000 0.214 209 K C 1.902 178.574 176.600 0.120 0.000 1.050 209 K CA 2.169 58.519 56.287 0.104 0.000 0.934 209 K CB -0.513 32.041 32.500 0.090 0.000 0.718 209 K HN 0.406 nan 8.250 nan 0.000 0.443 210 T N 0.663 115.294 114.554 0.128 0.000 2.849 210 T HA -0.133 4.217 4.350 -0.001 0.000 0.270 210 T C 1.341 176.031 174.700 -0.016 0.000 1.066 210 T CA 1.299 63.426 62.100 0.044 0.000 1.130 210 T CB -0.303 68.564 68.868 -0.002 0.000 0.864 210 T HN 0.192 nan 8.240 nan 0.000 0.481 211 F N 1.189 121.112 119.950 -0.045 0.000 2.722 211 F HA 0.184 4.711 4.527 -0.001 0.000 0.298 211 F C 2.219 177.989 175.800 -0.050 0.000 1.175 211 F CA 0.116 58.074 58.000 -0.070 0.000 1.462 211 F CB -0.322 38.615 39.000 -0.105 0.000 1.111 211 F HN 0.146 nan 8.300 nan 0.000 0.592 212 A N -0.940 121.950 122.820 0.116 0.000 2.218 212 A HA 0.054 4.374 4.320 -0.001 0.000 0.209 212 A C 0.984 178.589 177.584 0.035 0.000 1.168 212 A CA -0.043 52.033 52.037 0.066 0.000 0.804 212 A CB -0.391 18.641 19.000 0.053 0.000 0.834 212 A HN 0.247 nan 8.150 nan 0.000 0.482 213 E N 0.715 120.924 120.200 0.014 0.000 2.392 213 E HA 0.323 4.673 4.350 -0.001 0.000 0.259 213 E C -0.074 176.527 176.600 0.003 0.000 1.108 213 E CA 0.253 56.654 56.400 0.000 0.000 0.916 213 E CB 0.625 30.314 29.700 -0.019 0.000 0.989 213 E HN 0.408 nan 8.360 nan 0.000 0.432 214 T N -1.776 112.784 114.554 0.010 0.000 2.855 214 T HA 0.608 4.958 4.350 -0.001 0.000 0.281 214 T C -0.135 174.580 174.700 0.026 0.000 1.007 214 T CA -1.105 61.010 62.100 0.024 0.000 1.009 214 T CB 1.614 70.500 68.868 0.031 0.000 0.983 214 T HN 0.480 nan 8.240 nan 0.000 0.455 215 A N 2.343 125.191 122.820 0.047 0.000 2.477 215 A HA 0.452 4.772 4.320 -0.001 0.000 0.246 215 A C 1.585 179.197 177.584 0.047 0.000 1.078 215 A CA 0.006 52.077 52.037 0.057 0.000 0.770 215 A CB -0.163 18.905 19.000 0.112 0.000 1.011 215 A HN 1.185 nan 8.150 nan 0.000 0.494 216 T N -0.805 113.769 114.554 0.034 0.000 3.088 216 T HA 0.490 4.840 4.350 -0.001 0.000 0.259 216 T C 0.592 175.305 174.700 0.022 0.000 1.122 216 T CA 0.935 63.049 62.100 0.024 0.000 1.095 216 T CB -0.285 68.592 68.868 0.016 0.000 0.930 216 T HN 1.772 nan 8.240 nan 0.000 0.508 217 A N -0.678 122.162 122.820 0.032 0.000 2.506 217 A HA 0.792 5.112 4.320 -0.001 0.000 0.305 217 A C 0.410 178.010 177.584 0.026 0.000 1.166 217 A CA -0.236 51.812 52.037 0.019 0.000 0.638 217 A CB 0.477 19.485 19.000 0.012 0.000 1.336 217 A HN 1.505 nan 8.150 nan 0.000 0.493 218 G N -0.766 108.028 108.800 -0.009 0.000 2.796 218 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.226 218 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.226 218 G C 0.385 175.192 174.900 -0.155 0.000 1.381 218 G CA 0.608 45.679 45.100 -0.047 0.000 0.867 218 G HN 1.017 nan 8.290 nan 0.000 0.552 219 E N -0.757 119.214 120.200 -0.381 0.000 2.130 219 E HA -0.138 4.212 4.350 -0.001 0.000 0.196 219 E C 1.255 177.438 176.600 -0.694 0.000 0.998 219 E CA 2.051 58.006 56.400 -0.743 0.000 0.806 219 E CB -0.021 28.732 29.700 -1.579 0.000 0.738 219 E HN 0.546 nan 8.360 nan 0.000 0.459 220 W N 1.696 123.002 121.300 0.011 0.000 3.151 220 W HA 0.186 4.846 4.660 -0.000 0.000 0.424 220 W C 0.374 176.897 176.519 0.006 0.000 1.012 220 W CA -0.591 56.760 57.345 0.011 0.000 2.018 220 W CB -0.521 28.949 29.460 0.017 0.000 1.087 220 W HN 0.101 nan 8.180 nan 0.000 0.740 221 Q N 0.465 120.322 119.800 0.094 0.000 2.304 221 Q HA 0.218 4.558 4.340 -0.001 0.000 0.301 221 Q C 1.485 177.527 176.000 0.068 0.000 1.063 221 Q CA 2.212 58.055 55.803 0.066 0.000 0.947 221 Q CB 0.515 29.262 28.738 0.015 0.000 1.201 221 Q HN 0.456 nan 8.270 nan 0.000 0.389 222 G N 2.720 111.558 108.800 0.063 0.000 2.267 222 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.257 222 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.257 222 G C -0.152 174.789 174.900 0.068 0.000 0.998 222 G CA 0.499 45.631 45.100 0.054 0.000 0.620 222 G HN 0.556 nan 8.290 nan 0.000 0.529 223 K N 1.793 122.255 120.400 0.104 0.000 2.118 223 K HA 0.628 4.947 4.320 -0.001 0.000 0.264 223 K C 1.026 177.674 176.600 0.080 0.000 1.000 223 K CA 0.313 56.665 56.287 0.108 0.000 0.929 223 K CB 0.902 33.509 32.500 0.177 0.000 1.021 223 K HN 0.402 nan 8.250 nan 0.000 0.463 224 T N -0.222 114.367 114.554 0.057 0.000 2.868 224 T HA 0.122 4.471 4.350 -0.001 0.000 0.292 224 T C 1.170 175.890 174.700 0.033 0.000 1.028 224 T CA -0.688 61.437 62.100 0.042 0.000 1.059 224 T CB 0.420 69.314 68.868 0.042 0.000 0.991 224 T HN 0.173 nan 8.240 nan 0.000 0.531 225 L N 0.484 121.716 121.223 0.015 0.000 2.187 225 L HA 0.030 4.370 4.340 -0.001 0.000 0.213 225 L C 2.732 179.662 176.870 0.100 0.000 1.100 225 L CA 1.443 56.276 54.840 -0.011 0.000 0.765 225 L CB -1.556 40.408 42.059 -0.158 0.000 0.904 225 L HN 0.810 nan 8.230 nan 0.000 0.437 226 R N -0.084 120.496 120.500 0.133 0.000 2.075 226 R HA -0.130 4.209 4.340 -0.001 0.000 0.232 226 R C 2.106 178.404 176.300 -0.004 0.000 1.126 226 R CA 1.213 57.356 56.100 0.072 0.000 0.963 226 R CB 0.078 30.396 30.300 0.030 0.000 0.858 226 R HN 0.445 nan 8.270 nan 0.000 0.435 227 E N 0.255 120.459 120.200 0.006 0.000 2.051 227 E HA -0.287 4.063 4.350 -0.001 0.000 0.192 227 E C 2.046 178.619 176.600 -0.044 0.000 0.991 227 E CA 1.316 57.718 56.400 0.003 0.000 0.799 227 E CB -0.137 29.587 29.700 0.039 0.000 0.748 227 E HN 0.439 nan 8.360 nan 0.000 0.449 228 Q N 0.811 120.549 119.800 -0.104 0.000 2.077 228 Q HA -0.242 4.097 4.340 -0.001 0.000 0.206 228 Q C 2.179 177.980 176.000 -0.332 0.000 0.989 228 Q CA 1.784 57.371 55.803 -0.360 0.000 0.853 228 Q CB -0.175 28.306 28.738 -0.427 0.000 0.907 228 Q HN 0.258 nan 8.270 nan 0.000 0.418 229 A N 0.590 123.297 122.820 -0.189 0.000 1.877 229 A HA -0.273 4.046 4.320 -0.001 0.000 0.216 229 A C 1.962 179.560 177.584 0.023 0.000 1.186 229 A CA 1.809 53.762 52.037 -0.140 0.000 0.620 229 A CB -0.679 18.164 19.000 -0.262 0.000 0.822 229 A HN 0.610 nan 8.150 nan 0.000 0.443 230 Q N -0.449 119.340 119.800 -0.018 0.000 2.084 230 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 230 Q C 2.403 178.417 176.000 0.024 0.000 0.978 230 Q CA 1.458 57.269 55.803 0.014 0.000 0.844 230 Q CB -0.473 28.264 28.738 -0.001 0.000 0.898 230 Q HN 0.666 nan 8.270 nan 0.000 0.426 231 A N 1.951 124.771 122.820 -0.000 0.000 1.908 231 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 231 A C 1.917 179.528 177.584 0.046 0.000 1.181 231 A CA 1.282 53.346 52.037 0.044 0.000 0.627 231 A CB -0.404 18.644 19.000 0.081 0.000 0.818 231 A HN 0.247 nan 8.150 nan 0.000 0.445 232 R N -0.943 119.534 120.500 -0.039 0.000 2.323 232 R HA 0.189 4.529 4.340 -0.001 0.000 0.198 232 R C 1.081 177.385 176.300 0.007 0.000 0.988 232 R CA 0.638 56.736 56.100 -0.003 0.000 1.041 232 R CB -0.363 29.885 30.300 -0.087 0.000 0.926 232 R HN 0.812 nan 8.270 nan 0.000 0.476 233 G N 0.736 109.552 108.800 0.027 0.000 2.131 233 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.223 233 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.223 233 G C -0.321 174.538 174.900 -0.069 0.000 0.990 233 G CA -0.424 44.659 45.100 -0.027 0.000 0.671 233 G HN 0.297 nan 8.290 nan 0.000 0.521 234 Y N 1.109 121.370 120.300 -0.065 0.000 2.336 234 Y HA 0.445 4.995 4.550 -0.001 0.000 0.331 234 Y C 1.323 177.180 175.900 -0.072 0.000 1.211 234 Y CA 0.098 58.156 58.100 -0.070 0.000 1.346 234 Y CB 0.692 39.099 38.460 -0.089 0.000 1.271 234 Y HN 0.269 nan 8.280 nan 0.000 0.538 235 Q N 3.309 123.152 119.800 0.072 0.000 2.322 235 Q HA 0.346 4.686 4.340 -0.001 0.000 0.256 235 Q C -1.389 174.611 176.000 0.001 0.000 0.960 235 Q CA -0.662 55.152 55.803 0.018 0.000 0.934 235 Q CB 1.001 29.735 28.738 -0.005 0.000 1.200 235 Q HN 0.413 nan 8.270 nan 0.000 0.435 236 L N 3.507 124.705 121.223 -0.041 0.000 2.282 236 L HA 0.412 4.752 4.340 -0.001 0.000 0.288 236 L C -0.364 176.437 176.870 -0.115 0.000 1.033 236 L CA -0.472 54.298 54.840 -0.117 0.000 0.807 236 L CB 1.660 43.629 42.059 -0.150 0.000 1.209 236 L HN 0.443 nan 8.230 nan 0.000 0.423 237 V N 0.087 119.904 119.914 -0.162 0.000 2.914 237 V HA 0.865 4.985 4.120 -0.001 0.000 0.314 237 V C 0.133 176.090 176.094 -0.229 0.000 1.084 237 V CA -0.092 62.142 62.300 -0.109 0.000 0.963 237 V CB 1.901 33.723 31.823 -0.001 0.000 1.025 237 V HN 0.740 nan 8.190 nan 0.000 0.432 238 S N -0.220 115.434 115.700 -0.076 0.000 2.893 238 S HA 0.401 4.871 4.470 -0.001 0.000 0.258 238 S C -0.249 174.501 174.600 0.250 0.000 1.034 238 S CA 0.210 58.368 58.200 -0.070 0.000 1.167 238 S CB -0.475 62.668 63.200 -0.095 0.000 1.137 238 S HN 1.219 nan 8.310 nan 0.000 0.650 239 D N -0.476 120.126 120.400 0.337 0.000 2.615 239 D HA 0.716 5.355 4.640 -0.001 0.000 0.267 239 D C 0.904 177.294 176.300 0.149 0.000 1.236 239 D CA -0.359 53.786 54.000 0.242 0.000 0.839 239 D CB 0.802 41.662 40.800 0.100 0.000 1.380 239 D HN -0.018 nan 8.370 nan 0.000 0.433 240 A N 0.305 123.110 122.820 -0.025 0.000 1.902 240 A HA 0.131 4.451 4.320 -0.001 0.000 0.217 240 A C 2.132 179.701 177.584 -0.024 0.000 1.181 240 A CA 2.518 54.500 52.037 -0.091 0.000 0.623 240 A CB -1.331 17.594 19.000 -0.125 0.000 0.818 240 A HN 0.752 nan 8.150 nan 0.000 0.443 241 A N 0.358 123.177 122.820 -0.002 0.000 1.873 241 A HA -0.089 4.231 4.320 -0.001 0.000 0.215 241 A C 2.515 180.109 177.584 0.016 0.000 1.186 241 A CA 2.376 54.414 52.037 0.002 0.000 0.616 241 A CB -1.059 17.943 19.000 0.003 0.000 0.823 241 A HN 0.957 nan 8.150 nan 0.000 0.442 242 S N -0.149 115.572 115.700 0.035 0.000 2.399 242 S HA -0.140 4.329 4.470 -0.001 0.000 0.231 242 S C 1.813 176.444 174.600 0.051 0.000 1.022 242 S CA 1.363 59.585 58.200 0.037 0.000 0.983 242 S CB -0.644 62.578 63.200 0.038 0.000 0.803 242 S HN 0.477 nan 8.310 nan 0.000 0.480 243 L N 2.629 123.904 121.223 0.088 0.000 2.083 243 L HA 0.003 4.343 4.340 -0.001 0.000 0.209 243 L C 1.742 178.629 176.870 0.027 0.000 1.083 243 L CA 1.785 56.681 54.840 0.094 0.000 0.752 243 L CB -1.131 41.004 42.059 0.126 0.000 0.899 243 L HN 0.302 nan 8.230 nan 0.000 0.433 244 N N -1.235 117.468 118.700 0.004 0.000 2.244 244 N HA -0.141 4.599 4.740 -0.001 0.000 0.183 244 N C 1.549 177.055 175.510 -0.007 0.000 1.016 244 N CA 1.103 54.146 53.050 -0.012 0.000 0.866 244 N CB -0.060 38.416 38.487 -0.018 0.000 0.980 244 N HN 0.321 nan 8.380 nan 0.000 0.430 245 S N 0.382 116.083 115.700 0.000 0.000 2.474 245 S HA 0.001 4.471 4.470 -0.001 0.000 0.235 245 S C 0.802 175.400 174.600 -0.004 0.000 0.997 245 S CA 0.230 58.430 58.200 -0.001 0.000 0.949 245 S CB 0.090 63.291 63.200 0.002 0.000 0.766 245 S HN 0.042 nan 8.310 nan 0.000 0.517 246 V N 3.249 123.162 119.914 -0.002 0.000 2.585 246 V HA 0.090 4.210 4.120 -0.001 0.000 0.296 246 V C 1.484 177.569 176.094 -0.015 0.000 1.035 246 V CA 0.897 63.193 62.300 -0.008 0.000 1.084 246 V CB 0.940 32.760 31.823 -0.005 0.000 0.953 246 V HN 0.583 nan 8.190 nan 0.000 0.483 247 T N 0.419 114.964 114.554 -0.016 0.000 2.959 247 T HA 0.282 4.632 4.350 -0.001 0.000 0.254 247 T C 0.263 174.949 174.700 -0.022 0.000 1.003 247 T CA -0.057 62.032 62.100 -0.018 0.000 0.950 247 T CB 0.411 69.272 68.868 -0.013 0.000 1.090 247 T HN 0.633 nan 8.240 nan 0.000 0.503 248 E N 0.147 120.332 120.200 -0.024 0.000 2.321 248 E HA 0.636 4.986 4.350 -0.001 0.000 0.278 248 E C -2.052 174.528 176.600 -0.034 0.000 0.902 248 E CA -1.012 55.371 56.400 -0.027 0.000 0.758 248 E CB 2.136 31.823 29.700 -0.022 0.000 1.213 248 E HN 0.333 nan 8.360 nan 0.000 0.426 249 A N 3.831 126.626 122.820 -0.041 0.000 2.414 249 A HA 0.675 4.995 4.320 -0.001 0.000 0.286 249 A C -1.305 176.251 177.584 -0.046 0.000 1.073 249 A CA -0.678 51.331 52.037 -0.046 0.000 0.727 249 A CB 0.745 19.715 19.000 -0.050 0.000 1.215 249 A HN 0.744 nan 8.150 nan 0.000 0.430 250 N N 0.724 119.392 118.700 -0.054 0.000 3.364 250 N HA 0.228 4.967 4.740 -0.001 0.000 0.294 250 N C 0.299 175.766 175.510 -0.073 0.000 1.562 250 N CA -0.696 52.326 53.050 -0.048 0.000 0.862 250 N CB 0.281 38.748 38.487 -0.032 0.000 1.691 250 N HN 0.137 nan 8.380 nan 0.000 0.572 251 Q N -0.511 119.254 119.800 -0.058 0.000 2.234 251 Q HA -0.135 4.204 4.340 -0.001 0.000 0.206 251 Q C 1.173 177.111 176.000 -0.102 0.000 0.980 251 Q CA 1.775 57.532 55.803 -0.076 0.000 0.869 251 Q CB -0.253 28.460 28.738 -0.040 0.000 0.912 251 Q HN 0.725 nan 8.270 nan 0.000 0.436 252 Q N 0.199 119.952 119.800 -0.079 0.000 2.212 252 Q HA 0.026 4.365 4.340 -0.001 0.000 0.199 252 Q C 0.287 176.225 176.000 -0.104 0.000 0.950 252 Q CA 0.805 56.562 55.803 -0.078 0.000 0.863 252 Q CB 0.147 28.858 28.738 -0.045 0.000 0.944 252 Q HN 0.187 nan 8.270 nan 0.000 0.465 253 K N 2.233 122.571 120.400 -0.104 0.000 2.762 253 K HA 0.359 4.679 4.320 -0.001 0.000 0.180 253 K C -2.604 173.919 176.600 -0.128 0.000 1.067 253 K CA -1.580 54.643 56.287 -0.107 0.000 0.973 253 K CB 1.779 34.242 32.500 -0.062 0.000 1.290 253 K HN 0.087 nan 8.250 nan 0.000 0.604 254 P HA 0.031 nan 4.420 nan 0.000 0.275 254 P C -0.643 176.616 177.300 -0.068 0.000 1.228 254 P CA -0.636 62.341 63.100 -0.204 0.000 0.786 254 P CB 0.968 32.398 31.700 -0.451 0.000 0.927 255 L N 4.351 125.582 121.223 0.013 0.000 2.275 255 L HA 0.475 4.815 4.340 -0.001 0.000 0.288 255 L C -0.866 176.057 176.870 0.088 0.000 1.046 255 L CA -0.600 54.266 54.840 0.043 0.000 0.805 255 L CB 0.545 42.605 42.059 0.003 0.000 1.193 255 L HN 0.217 nan 8.230 nan 0.000 0.426 256 L N 5.335 126.583 121.223 0.041 0.000 2.372 256 L HA 0.794 5.134 4.340 -0.001 0.000 0.273 256 L C -0.231 176.485 176.870 -0.257 0.000 0.989 256 L CA -0.017 54.768 54.840 -0.092 0.000 0.841 256 L CB 1.418 43.371 42.059 -0.177 0.000 1.225 256 L HN 0.671 nan 8.230 nan 0.000 0.414 257 G N 5.914 114.520 108.800 -0.323 0.000 2.335 257 G HA2 0.582 4.542 3.960 -0.001 0.000 0.314 257 G HA3 0.582 4.542 3.960 -0.001 0.000 0.314 257 G C -1.143 173.183 174.900 -0.956 0.000 1.129 257 G CA -0.449 44.237 45.100 -0.691 0.000 0.912 257 G HN 0.549 nan 8.290 nan 0.000 0.443 258 L N 2.753 123.384 121.223 -0.987 0.000 2.318 258 L HA 0.375 4.714 4.340 -0.001 0.000 0.277 258 L C -0.267 176.202 176.870 -0.668 0.000 1.008 258 L CA -0.678 53.746 54.840 -0.693 0.000 0.846 258 L CB 1.258 42.986 42.059 -0.551 0.000 1.220 258 L HN 0.544 nan 8.230 nan 0.000 0.423 259 F N 1.821 121.725 119.950 -0.076 0.000 2.653 259 F HA 0.561 5.088 4.527 -0.000 0.000 0.304 259 F C 0.914 176.693 175.800 -0.035 0.000 1.092 259 F CA -0.403 57.565 58.000 -0.053 0.000 1.279 259 F CB 0.476 39.449 39.000 -0.046 0.000 1.044 259 F HN 0.449 nan 8.300 nan 0.000 0.564 260 A N -0.642 122.226 122.820 0.080 0.000 2.599 260 A HA 0.401 4.720 4.320 -0.001 0.000 0.294 260 A C -0.019 177.586 177.584 0.034 0.000 1.055 260 A CA -0.647 51.429 52.037 0.064 0.000 0.683 260 A CB 0.404 19.451 19.000 0.079 0.000 1.278 260 A HN -0.073 nan 8.150 nan 0.000 0.412 261 D N 0.496 120.918 120.400 0.036 0.000 2.117 261 D HA 0.073 4.713 4.640 -0.001 0.000 0.197 261 D C 1.389 177.727 176.300 0.063 0.000 0.987 261 D CA 2.469 56.494 54.000 0.042 0.000 0.829 261 D CB 0.155 40.978 40.800 0.039 0.000 0.961 261 D HN 0.734 nan 8.370 nan 0.000 0.460 262 G N -0.363 108.474 108.800 0.063 0.000 3.414 262 G HA2 0.146 4.106 3.960 -0.001 0.000 0.189 262 G HA3 0.146 4.106 3.960 -0.001 0.000 0.189 262 G C 0.022 174.966 174.900 0.073 0.000 1.329 262 G CA -0.405 44.741 45.100 0.078 0.000 0.851 262 G HN -0.020 nan 8.290 nan 0.000 0.671 263 N N 0.752 119.494 118.700 0.069 0.000 2.530 263 N HA 0.223 4.963 4.740 -0.001 0.000 0.273 263 N C 0.236 175.778 175.510 0.054 0.000 1.173 263 N CA 0.072 53.160 53.050 0.062 0.000 0.967 263 N CB 1.080 39.602 38.487 0.059 0.000 1.109 263 N HN 0.270 nan 8.380 nan 0.000 0.453 264 M N 1.905 121.537 119.600 0.053 0.000 2.240 264 M HA 0.118 4.597 4.480 -0.001 0.000 0.317 264 M C -1.776 174.539 176.300 0.026 0.000 1.087 264 M CA -0.968 54.360 55.300 0.046 0.000 1.176 264 M CB -0.071 32.555 32.600 0.044 0.000 1.439 264 M HN 0.289 nan 8.290 nan 0.000 0.452 265 P HA 0.072 nan 4.420 nan 0.000 0.267 265 P C -0.736 176.565 177.300 0.002 0.000 1.200 265 P CA -0.318 62.791 63.100 0.015 0.000 0.772 265 P CB 0.332 32.042 31.700 0.017 0.000 0.855 266 V N 3.627 123.545 119.914 0.007 0.000 2.881 266 V HA 0.090 4.210 4.120 -0.001 0.000 0.303 266 V C 2.124 178.221 176.094 0.005 0.000 1.070 266 V CA -0.064 62.231 62.300 -0.008 0.000 1.074 266 V CB 0.822 32.647 31.823 0.003 0.000 1.012 266 V HN 0.581 nan 8.190 nan 0.000 0.482 267 R N 2.332 122.803 120.500 -0.048 0.000 2.075 267 R HA -0.044 4.296 4.340 -0.001 0.000 0.232 267 R C -0.411 176.028 176.300 0.232 0.000 1.126 267 R CA 1.141 57.222 56.100 -0.031 0.000 0.963 267 R CB 0.195 30.316 30.300 -0.299 0.000 0.858 267 R HN 0.612 nan 8.270 nan 0.000 0.435 268 W N 0.225 121.516 121.300 -0.016 0.000 2.844 268 W HA 0.448 5.108 4.660 -0.001 0.000 0.340 268 W C -0.812 175.693 176.519 -0.022 0.000 1.093 268 W CA -0.995 56.340 57.345 -0.016 0.000 1.212 268 W CB 0.669 30.112 29.460 -0.028 0.000 1.422 268 W HN -0.122 nan 8.180 nan 0.000 0.515 269 L N 2.012 123.359 121.223 0.205 0.000 2.334 269 L HA 1.008 5.348 4.340 -0.001 0.000 0.272 269 L C 0.642 177.551 176.870 0.064 0.000 1.020 269 L CA -0.658 54.244 54.840 0.103 0.000 0.812 269 L CB 1.674 43.770 42.059 0.062 0.000 1.264 269 L HN 0.535 nan 8.230 nan 0.000 0.439 270 G N 1.144 109.970 108.800 0.044 0.000 2.547 270 G HA2 0.513 4.473 3.960 -0.001 0.000 0.291 270 G HA3 0.513 4.473 3.960 -0.001 0.000 0.291 270 G C -3.179 171.731 174.900 0.018 0.000 1.471 270 G CA -0.596 44.518 45.100 0.024 0.000 0.798 270 G HN 0.303 nan 8.290 nan 0.000 0.504 271 P HA 0.294 nan 4.420 nan 0.000 0.276 271 P C -0.520 176.781 177.300 0.002 0.000 1.252 271 P CA -0.418 62.688 63.100 0.010 0.000 0.802 271 P CB 1.393 33.103 31.700 0.015 0.000 1.035 272 K N 0.745 121.141 120.400 -0.008 0.000 2.295 272 K HA 0.412 4.732 4.320 -0.001 0.000 0.270 272 K C 0.135 176.728 176.600 -0.012 0.000 1.011 272 K CA -0.556 55.711 56.287 -0.033 0.000 0.953 272 K CB 0.361 32.839 32.500 -0.037 0.000 0.956 272 K HN 0.539 nan 8.250 nan 0.000 0.477 273 A N 2.335 125.137 122.820 -0.031 0.000 2.448 273 A HA 0.228 4.548 4.320 -0.001 0.000 0.239 273 A C 0.003 177.619 177.584 0.053 0.000 1.080 273 A CA 0.214 52.278 52.037 0.045 0.000 0.779 273 A CB 0.627 19.695 19.000 0.114 0.000 1.026 273 A HN 0.738 nan 8.150 nan 0.000 0.499 274 T N -0.939 113.671 114.554 0.093 0.000 2.868 274 T HA 0.421 4.770 4.350 -0.001 0.000 0.306 274 T C -1.324 173.463 174.700 0.145 0.000 1.224 274 T CA -0.326 61.838 62.100 0.106 0.000 1.012 274 T CB 0.670 69.587 68.868 0.080 0.000 1.221 274 T HN 0.610 nan 8.240 nan 0.000 0.499 275 Y N 3.618 123.943 120.300 0.041 0.000 2.721 275 Y HA 0.126 4.676 4.550 -0.000 0.000 0.329 275 Y C 1.134 177.087 175.900 0.089 0.000 1.211 275 Y CA 0.920 59.032 58.100 0.020 0.000 1.512 275 Y CB -0.228 38.186 38.460 -0.076 0.000 1.249 275 Y HN 0.926 nan 8.280 nan 0.000 0.549 276 H N 1.792 120.518 119.070 -0.575 0.000 2.884 276 H HA -0.200 4.356 4.556 -0.000 0.000 0.289 276 H C 1.556 176.791 175.328 -0.154 0.000 1.142 276 H CA 0.614 56.422 56.048 -0.400 0.000 1.158 276 H CB -1.476 28.011 29.762 -0.459 0.000 1.325 276 H HN 0.859 nan 8.280 nan 0.000 0.366 277 G N 0.577 109.401 108.800 0.040 0.000 2.479 277 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.220 277 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.220 277 G C 1.646 176.564 174.900 0.029 0.000 1.115 277 G CA 0.791 45.919 45.100 0.046 0.000 0.757 277 G HN 0.677 nan 8.290 nan 0.000 0.560 278 N N 0.432 119.138 118.700 0.010 0.000 2.463 278 N HA 0.050 4.789 4.740 -0.001 0.000 0.181 278 N C 1.810 177.304 175.510 -0.026 0.000 1.078 278 N CA 0.469 53.517 53.050 -0.002 0.000 0.902 278 N CB -0.046 38.436 38.487 -0.008 0.000 0.970 278 N HN 0.427 nan 8.380 nan 0.000 0.451 279 I N 0.455 120.997 120.570 -0.047 0.000 3.039 279 I HA -0.014 4.156 4.170 -0.001 0.000 0.270 279 I C 1.112 177.217 176.117 -0.020 0.000 1.150 279 I CA 0.493 61.755 61.300 -0.062 0.000 1.448 279 I CB 0.082 37.995 38.000 -0.145 0.000 1.197 279 I HN -0.162 nan 8.210 nan 0.000 0.450 280 D N 1.254 121.658 120.400 0.006 0.000 2.213 280 D HA 0.037 4.676 4.640 -0.001 0.000 0.205 280 D C 0.624 176.938 176.300 0.024 0.000 0.961 280 D CA 0.976 54.991 54.000 0.025 0.000 0.853 280 D CB 0.176 41.007 40.800 0.052 0.000 0.967 280 D HN 0.274 nan 8.370 nan 0.000 0.496 281 K N 0.996 121.411 120.400 0.024 0.000 2.238 281 K HA 0.435 4.754 4.320 -0.001 0.000 0.239 281 K C -2.374 174.237 176.600 0.019 0.000 0.987 281 K CA -1.716 54.585 56.287 0.023 0.000 0.857 281 K CB 1.369 33.887 32.500 0.030 0.000 1.154 281 K HN -0.099 nan 8.250 nan 0.000 0.439 282 P HA 0.080 nan 4.420 nan 0.000 0.274 282 P C -0.857 176.457 177.300 0.022 0.000 1.246 282 P CA -0.393 62.716 63.100 0.016 0.000 0.795 282 P CB 0.568 32.275 31.700 0.013 0.000 1.006 283 A N 1.415 124.249 122.820 0.023 0.000 2.425 283 A HA 0.323 4.643 4.320 -0.001 0.000 0.242 283 A C 0.144 177.752 177.584 0.040 0.000 1.077 283 A CA -0.267 51.791 52.037 0.035 0.000 0.781 283 A CB -0.123 18.897 19.000 0.033 0.000 1.020 283 A HN 0.359 nan 8.150 nan 0.000 0.494 284 V N 1.359 121.309 119.914 0.059 0.000 2.612 284 V HA 0.511 4.631 4.120 -0.001 0.000 0.301 284 V C 0.363 176.510 176.094 0.088 0.000 1.046 284 V CA -0.280 62.054 62.300 0.057 0.000 0.946 284 V CB 1.852 33.706 31.823 0.051 0.000 1.003 284 V HN 0.931 nan 8.190 nan 0.000 0.459 285 T N 2.998 117.585 114.554 0.055 0.000 2.786 285 T HA 0.322 4.672 4.350 -0.001 0.000 0.283 285 T C -0.133 174.568 174.700 0.003 0.000 0.992 285 T CA -0.296 61.846 62.100 0.070 0.000 0.954 285 T CB 0.752 69.624 68.868 0.007 0.000 0.934 285 T HN 0.774 nan 8.240 nan 0.000 0.440 286 c N 2.478 121.065 118.600 -0.022 0.000 2.700 286 c HA 0.666 5.236 4.570 -0.001 0.000 0.397 286 c C 1.242 175.142 174.090 -0.317 0.000 1.301 286 c CA -0.454 55.755 56.329 -0.199 0.000 2.219 286 c CB 0.150 42.441 42.510 -0.365 0.000 2.699 286 c HN 0.884 nan 8.230 nan 0.000 0.669 287 T N 1.609 116.001 114.554 -0.269 0.000 2.912 287 T HA 0.498 4.848 4.350 -0.001 0.000 0.299 287 T C -2.938 171.657 174.700 -0.174 0.000 1.052 287 T CA -1.212 60.743 62.100 -0.241 0.000 0.996 287 T CB 1.475 70.281 68.868 -0.103 0.000 1.070 287 T HN 0.392 nan 8.240 nan 0.000 0.465 288 P HA 0.163 nan 4.420 nan 0.000 0.265 288 P C -0.756 176.605 177.300 0.102 0.000 1.193 288 P CA -0.262 62.895 63.100 0.095 0.000 0.765 288 P CB 0.298 32.041 31.700 0.072 0.000 0.823 289 N N 4.490 123.284 118.700 0.157 0.000 2.420 289 N HA 0.087 4.827 4.740 -0.001 0.000 0.262 289 N C -1.687 173.862 175.510 0.066 0.000 1.144 289 N CA -2.020 51.089 53.050 0.097 0.000 0.952 289 N CB 0.142 38.689 38.487 0.100 0.000 1.081 289 N HN 0.175 nan 8.380 nan 0.000 0.480 290 P HA -0.081 nan 4.420 nan 0.000 0.220 290 P C 0.503 177.819 177.300 0.028 0.000 1.148 290 P CA 1.262 64.380 63.100 0.031 0.000 0.803 290 P CB 0.301 32.014 31.700 0.022 0.000 0.782 291 Q N -0.491 119.327 119.800 0.029 0.000 2.378 291 Q HA -0.073 4.266 4.340 -0.001 0.000 0.205 291 Q C 2.165 178.179 176.000 0.022 0.000 0.954 291 Q CA 0.477 56.295 55.803 0.024 0.000 0.901 291 Q CB -0.450 28.303 28.738 0.024 0.000 0.981 291 Q HN 0.363 nan 8.270 nan 0.000 0.483 292 R N 1.048 121.565 120.500 0.028 0.000 2.133 292 R HA -0.162 4.177 4.340 -0.001 0.000 0.247 292 R C 0.328 176.629 176.300 0.002 0.000 1.151 292 R CA 1.151 57.261 56.100 0.017 0.000 0.971 292 R CB -0.571 29.745 30.300 0.028 0.000 0.866 292 R HN 0.056 nan 8.270 nan 0.000 0.447 293 N N -0.192 118.511 118.700 0.005 0.000 4.393 293 N HA -0.190 4.550 4.740 -0.001 0.000 0.333 293 N C -0.704 174.795 175.510 -0.019 0.000 1.900 293 N CA 1.117 54.165 53.050 -0.004 0.000 3.025 293 N CB -0.401 38.084 38.487 -0.003 0.000 0.337 293 N HN 0.453 nan 8.380 nan 0.000 0.842 294 D N 0.029 120.420 120.400 -0.016 0.000 2.347 294 D HA 0.165 4.805 4.640 -0.001 0.000 0.213 294 D C 1.533 177.813 176.300 -0.034 0.000 0.985 294 D CA 1.049 55.034 54.000 -0.024 0.000 0.879 294 D CB 0.243 41.035 40.800 -0.013 0.000 0.919 294 D HN 0.389 nan 8.370 nan 0.000 0.526 295 S N -1.117 114.567 115.700 -0.028 0.000 2.458 295 S HA 0.089 4.559 4.470 -0.001 0.000 0.223 295 S C 0.398 174.967 174.600 -0.051 0.000 1.019 295 S CA 0.017 58.202 58.200 -0.024 0.000 0.937 295 S CB 0.353 63.550 63.200 -0.003 0.000 0.788 295 S HN -0.016 nan 8.310 nan 0.000 0.511 296 V N 4.954 124.824 119.914 -0.074 0.000 2.370 296 V HA 0.376 4.495 4.120 -0.001 0.000 0.279 296 V C -2.192 173.769 176.094 -0.222 0.000 1.029 296 V CA -2.132 60.085 62.300 -0.138 0.000 0.870 296 V CB 1.199 32.978 31.823 -0.074 0.000 0.984 296 V HN 0.264 nan 8.190 nan 0.000 0.451 297 P HA 0.155 nan 4.420 nan 0.000 0.272 297 P C 0.013 177.150 177.300 -0.272 0.000 1.223 297 P CA 0.045 62.927 63.100 -0.362 0.000 0.784 297 P CB 0.712 32.076 31.700 -0.559 0.000 0.923 298 T N -0.531 113.911 114.554 -0.187 0.000 2.824 298 T HA 0.152 4.502 4.350 -0.001 0.000 0.277 298 T C 1.287 175.901 174.700 -0.144 0.000 0.975 298 T CA -0.754 61.260 62.100 -0.142 0.000 0.966 298 T CB 0.356 69.161 68.868 -0.105 0.000 1.054 298 T HN 0.190 nan 8.240 nan 0.000 0.533 299 L N 1.069 122.220 121.223 -0.119 0.000 2.083 299 L HA 0.098 4.437 4.340 -0.001 0.000 0.209 299 L C 2.723 179.529 176.870 -0.107 0.000 1.083 299 L CA 2.284 57.059 54.840 -0.107 0.000 0.752 299 L CB -1.417 40.579 42.059 -0.104 0.000 0.899 299 L HN 0.922 nan 8.230 nan 0.000 0.433 300 A N -1.310 121.448 122.820 -0.103 0.000 1.930 300 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 300 A C 2.155 179.684 177.584 -0.092 0.000 1.175 300 A CA 1.669 53.650 52.037 -0.092 0.000 0.627 300 A CB -0.454 18.498 19.000 -0.079 0.000 0.815 300 A HN 0.655 nan 8.150 nan 0.000 0.443 301 Q N -0.858 118.879 119.800 -0.104 0.000 2.046 301 Q HA -0.073 4.266 4.340 -0.001 0.000 0.200 301 Q C 2.204 178.134 176.000 -0.117 0.000 0.975 301 Q CA 1.547 57.285 55.803 -0.109 0.000 0.836 301 Q CB -0.308 28.354 28.738 -0.127 0.000 0.896 301 Q HN 0.680 nan 8.270 nan 0.000 0.428 302 M N 0.153 119.673 119.600 -0.134 0.000 2.108 302 M HA -0.181 4.299 4.480 -0.001 0.000 0.261 302 M C 2.127 178.369 176.300 -0.098 0.000 1.066 302 M CA 1.446 56.681 55.300 -0.107 0.000 1.107 302 M CB -0.458 32.090 32.600 -0.087 0.000 1.356 302 M HN 0.213 nan 8.290 nan 0.000 0.406 303 T N -0.172 114.320 114.554 -0.104 0.000 2.746 303 T HA -0.147 4.203 4.350 -0.001 0.000 0.267 303 T C 1.372 175.988 174.700 -0.140 0.000 1.039 303 T CA 1.436 63.466 62.100 -0.118 0.000 1.142 303 T CB -0.311 68.495 68.868 -0.104 0.000 0.866 303 T HN 0.311 nan 8.240 nan 0.000 0.444 304 D N 0.588 120.918 120.400 -0.116 0.000 2.097 304 D HA -0.041 4.599 4.640 -0.001 0.000 0.197 304 D C 2.224 178.445 176.300 -0.132 0.000 0.984 304 D CA 0.983 54.915 54.000 -0.113 0.000 0.826 304 D CB -0.163 40.591 40.800 -0.077 0.000 0.973 304 D HN 0.105 nan 8.370 nan 0.000 0.460 305 K N 0.838 121.170 120.400 -0.113 0.000 2.057 305 K HA -0.008 4.312 4.320 -0.001 0.000 0.207 305 K C 1.782 178.296 176.600 -0.145 0.000 1.049 305 K CA 1.476 57.700 56.287 -0.105 0.000 0.931 305 K CB -0.653 31.803 32.500 -0.074 0.000 0.714 305 K HN 0.038 nan 8.250 nan 0.000 0.440 306 A N 0.618 123.339 122.820 -0.165 0.000 1.902 306 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 306 A C 2.278 179.633 177.584 -0.382 0.000 1.181 306 A CA 1.747 53.649 52.037 -0.225 0.000 0.623 306 A CB -0.675 18.206 19.000 -0.198 0.000 0.818 306 A HN 0.342 nan 8.150 nan 0.000 0.443 307 I N -0.562 119.758 120.570 -0.416 0.000 2.286 307 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 307 I C 2.570 178.398 176.117 -0.481 0.000 1.115 307 I CA 1.682 62.606 61.300 -0.627 0.000 1.392 307 I CB -0.352 37.289 38.000 -0.598 0.000 1.065 307 I HN 0.568 nan 8.210 nan 0.000 0.418 308 E N 1.645 121.677 120.200 -0.279 0.000 2.038 308 E HA -0.229 4.121 4.350 -0.001 0.000 0.195 308 E C 2.368 178.870 176.600 -0.164 0.000 1.000 308 E CA 1.435 57.737 56.400 -0.163 0.000 0.803 308 E CB -0.047 29.593 29.700 -0.101 0.000 0.750 308 E HN 0.452 nan 8.360 nan 0.000 0.448 309 L N 0.318 121.431 121.223 -0.183 0.000 1.994 309 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 309 L C 2.658 179.414 176.870 -0.190 0.000 1.071 309 L CA 0.514 55.263 54.840 -0.152 0.000 0.745 309 L CB -0.487 41.494 42.059 -0.129 0.000 0.892 309 L HN 0.236 nan 8.230 nan 0.000 0.431 310 L N -0.384 120.629 121.223 -0.350 0.000 2.191 310 L HA -0.166 4.174 4.340 -0.001 0.000 0.212 310 L C 2.726 179.441 176.870 -0.260 0.000 1.103 310 L CA 1.361 55.944 54.840 -0.429 0.000 0.769 310 L CB -1.234 40.224 42.059 -1.003 0.000 0.908 310 L HN 0.138 nan 8.230 nan 0.000 0.438 311 S N -0.699 114.844 115.700 -0.261 0.000 2.383 311 S HA -0.172 4.298 4.470 -0.001 0.000 0.229 311 S C 1.861 176.524 174.600 0.106 0.000 1.030 311 S CA 0.977 59.206 58.200 0.047 0.000 1.002 311 S CB -0.048 63.171 63.200 0.032 0.000 0.829 311 S HN 0.343 nan 8.310 nan 0.000 0.467 312 K N 1.856 122.275 120.400 0.032 0.000 2.280 312 K HA 0.041 4.361 4.320 -0.001 0.000 0.202 312 K C 0.727 177.365 176.600 0.064 0.000 1.047 312 K CA 0.164 56.477 56.287 0.043 0.000 0.942 312 K CB -0.875 31.632 32.500 0.012 0.000 0.739 312 K HN 0.297 nan 8.250 nan 0.000 0.457 313 N N 2.321 121.072 118.700 0.085 0.000 2.431 313 N HA -0.059 4.680 4.740 -0.001 0.000 0.265 313 N C 0.551 176.128 175.510 0.113 0.000 1.184 313 N CA 0.234 53.341 53.050 0.095 0.000 0.943 313 N CB 0.888 39.445 38.487 0.116 0.000 1.080 313 N HN -0.037 nan 8.380 nan 0.000 0.477 314 E N 3.563 123.810 120.200 0.079 0.000 2.110 314 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 314 E C 1.173 177.814 176.600 0.068 0.000 0.988 314 E CA 1.112 57.554 56.400 0.070 0.000 0.804 314 E CB 0.194 29.924 29.700 0.049 0.000 0.745 314 E HN 0.623 nan 8.360 nan 0.000 0.458 315 K N -0.003 120.437 120.400 0.067 0.000 2.097 315 K HA 0.003 4.323 4.320 -0.001 0.000 0.205 315 K C 1.307 177.943 176.600 0.060 0.000 1.050 315 K CA 1.082 57.402 56.287 0.055 0.000 0.938 315 K CB 0.048 32.580 32.500 0.053 0.000 0.718 315 K HN 0.196 nan 8.250 nan 0.000 0.442 316 G N 0.629 109.489 108.800 0.100 0.000 2.347 316 G HA2 0.170 4.129 3.960 -0.001 0.000 0.341 316 G HA3 0.170 4.129 3.960 -0.001 0.000 0.341 316 G C -1.483 173.529 174.900 0.187 0.000 1.287 316 G CA -0.602 44.548 45.100 0.084 0.000 0.984 316 G HN 0.167 nan 8.290 nan 0.000 0.526 317 F N -2.027 117.969 119.950 0.076 0.000 2.686 317 F HA 0.879 5.406 4.527 -0.001 0.000 0.311 317 F C -1.497 174.375 175.800 0.120 0.000 1.128 317 F CA -2.114 55.934 58.000 0.080 0.000 0.946 317 F CB 1.648 40.661 39.000 0.022 0.000 1.336 317 F HN 0.929 nan 8.300 nan 0.000 0.457 318 F N 3.661 123.792 119.950 0.301 0.000 2.507 318 F HA 0.821 5.348 4.527 -0.001 0.000 0.325 318 F C -2.116 173.862 175.800 0.297 0.000 1.116 318 F CA -1.258 56.857 58.000 0.191 0.000 0.930 318 F CB 1.836 40.895 39.000 0.099 0.000 1.146 318 F HN 0.741 nan 8.300 nan 0.000 0.447 319 L N 5.890 126.705 121.223 -0.680 0.000 2.436 319 L HA 0.503 4.842 4.340 -0.001 0.000 0.268 319 L C -1.573 174.885 176.870 -0.687 0.000 0.974 319 L CA -0.255 54.306 54.840 -0.465 0.000 0.826 319 L CB 2.048 44.042 42.059 -0.109 0.000 1.291 319 L HN 0.767 nan 8.230 nan 0.000 0.406 320 Q N 3.556 123.111 119.800 -0.409 0.000 2.316 320 Q HA 0.752 5.091 4.340 -0.001 0.000 0.264 320 Q C -1.874 174.072 176.000 -0.089 0.000 0.987 320 Q CA -0.747 54.938 55.803 -0.197 0.000 0.852 320 Q CB 1.976 30.765 28.738 0.086 0.000 1.287 320 Q HN 0.647 nan 8.270 nan 0.000 0.448 321 V N 3.738 123.597 119.914 -0.093 0.000 2.487 321 V HA 0.415 4.534 4.120 -0.001 0.000 0.298 321 V C -0.719 175.342 176.094 -0.055 0.000 1.028 321 V CA -0.708 61.550 62.300 -0.070 0.000 0.860 321 V CB 1.692 33.459 31.823 -0.093 0.000 0.991 321 V HN 0.810 nan 8.190 nan 0.000 0.427 322 E N 2.982 123.167 120.200 -0.025 0.000 2.199 322 E HA 0.551 4.901 4.350 -0.001 0.000 0.265 322 E C 0.032 176.612 176.600 -0.034 0.000 0.882 322 E CA -0.649 55.741 56.400 -0.017 0.000 0.759 322 E CB 1.907 31.633 29.700 0.042 0.000 1.148 322 E HN 0.855 nan 8.360 nan 0.000 0.412 323 G N 3.188 111.951 108.800 -0.061 0.000 2.770 323 G HA2 0.346 4.306 3.960 -0.001 0.000 0.307 323 G HA3 0.346 4.306 3.960 -0.001 0.000 0.307 323 G C 0.658 175.532 174.900 -0.043 0.000 0.863 323 G CA 0.269 45.324 45.100 -0.075 0.000 1.595 323 G HN 0.572 nan 8.290 nan 0.000 0.496 324 A N 2.031 124.843 122.820 -0.014 0.000 1.929 324 A HA 0.045 4.365 4.320 -0.001 0.000 0.216 324 A C 2.400 180.002 177.584 0.029 0.000 1.176 324 A CA 1.615 53.666 52.037 0.023 0.000 0.628 324 A CB -0.013 19.013 19.000 0.044 0.000 0.816 324 A HN 0.488 nan 8.150 nan 0.000 0.444 325 S N -0.214 115.487 115.700 0.000 0.000 2.603 325 S HA 0.117 4.586 4.470 -0.001 0.000 0.220 325 S C 1.473 176.062 174.600 -0.019 0.000 0.967 325 S CA 0.236 58.438 58.200 0.004 0.000 0.920 325 S CB -0.431 62.765 63.200 -0.006 0.000 0.773 325 S HN 0.538 nan 8.310 nan 0.000 0.529 326 I N 1.907 122.453 120.570 -0.040 0.000 2.163 326 I HA -0.236 3.934 4.170 -0.001 0.000 0.243 326 I C 2.599 178.675 176.117 -0.068 0.000 1.085 326 I CA 1.528 62.788 61.300 -0.066 0.000 1.347 326 I CB -0.307 37.649 38.000 -0.072 0.000 1.044 326 I HN 0.358 nan 8.210 nan 0.000 0.408 327 D N 1.412 121.817 120.400 0.009 0.000 2.097 327 D HA -0.209 4.431 4.640 -0.001 0.000 0.195 327 D C 2.043 178.377 176.300 0.058 0.000 0.989 327 D CA 1.465 55.507 54.000 0.070 0.000 0.827 327 D CB 0.093 41.071 40.800 0.298 0.000 0.966 327 D HN 0.323 nan 8.370 nan 0.000 0.456 328 K N -0.166 120.326 120.400 0.154 0.000 2.103 328 K HA -0.142 4.177 4.320 -0.001 0.000 0.207 328 K C 2.364 179.013 176.600 0.082 0.000 1.048 328 K CA 0.943 57.345 56.287 0.192 0.000 0.930 328 K CB -0.026 32.551 32.500 0.127 0.000 0.716 328 K HN 0.211 nan 8.250 nan 0.000 0.444 329 Q N 0.742 120.537 119.800 -0.009 0.000 2.245 329 Q HA -0.112 4.228 4.340 -0.001 0.000 0.201 329 Q C 1.654 177.582 176.000 -0.119 0.000 0.955 329 Q CA 0.994 56.768 55.803 -0.049 0.000 0.870 329 Q CB -0.103 28.607 28.738 -0.047 0.000 0.945 329 Q HN 0.341 nan 8.270 nan 0.000 0.461 330 D N 0.135 120.407 120.400 -0.213 0.000 2.117 330 D HA -0.159 4.481 4.640 -0.001 0.000 0.198 330 D C 1.700 177.829 176.300 -0.284 0.000 0.982 330 D CA 0.896 54.693 54.000 -0.339 0.000 0.828 330 D CB 0.222 40.462 40.800 -0.935 0.000 0.967 330 D HN 0.305 nan 8.370 nan 0.000 0.464 331 H N 0.070 119.076 119.070 -0.107 0.000 2.387 331 H HA -0.002 4.554 4.556 -0.000 0.000 0.299 331 H C 1.734 177.036 175.328 -0.042 0.000 1.090 331 H CA 1.273 57.361 56.048 0.066 0.000 1.332 331 H CB -0.146 29.686 29.762 0.116 0.000 1.386 331 H HN 0.128 nan 8.280 nan 0.000 0.516 332 A N 0.511 123.347 122.820 0.027 0.000 2.235 332 A HA 0.330 4.650 4.320 -0.001 0.000 0.208 332 A C 1.531 178.977 177.584 -0.231 0.000 1.172 332 A CA 0.824 52.823 52.037 -0.063 0.000 0.786 332 A CB -0.432 18.544 19.000 -0.040 0.000 0.804 332 A HN 0.444 nan 8.150 nan 0.000 0.479 333 A N -0.272 122.250 122.820 -0.496 0.000 2.745 333 A HA -0.185 4.134 4.320 -0.001 0.000 0.296 333 A C 0.201 177.389 177.584 -0.659 0.000 1.500 333 A CA 0.898 52.255 52.037 -1.133 0.000 0.766 333 A CB -2.326 16.228 19.000 -0.743 0.000 1.030 333 A HN 0.613 nan 8.150 nan 0.000 0.489 334 N N -0.487 117.992 118.700 -0.369 0.000 2.706 334 N HA 0.407 5.147 4.740 -0.001 0.000 0.240 334 N C -1.875 173.618 175.510 -0.028 0.000 1.039 334 N CA -1.731 51.237 53.050 -0.136 0.000 0.888 334 N CB 1.276 39.716 38.487 -0.079 0.000 1.128 334 N HN 0.053 nan 8.380 nan 0.000 0.512 335 P HA -0.093 nan 4.420 nan 0.000 0.215 335 P C 1.232 178.550 177.300 0.030 0.000 1.157 335 P CA 1.146 64.309 63.100 0.105 0.000 0.874 335 P CB 0.412 32.185 31.700 0.121 0.000 0.790 336 c N -1.329 117.285 118.600 0.024 0.000 2.440 336 c HA -0.009 4.561 4.570 -0.001 0.000 0.278 336 c C 2.934 177.100 174.090 0.127 0.000 1.295 336 c CA 1.436 57.813 56.329 0.080 0.000 1.738 336 c CB -1.976 40.583 42.510 0.081 0.000 1.987 336 c HN 0.311 nan 8.230 nan 0.000 0.492 337 G N -0.685 108.149 108.800 0.057 0.000 2.404 337 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.215 337 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.215 337 G C 1.575 176.448 174.900 -0.045 0.000 1.174 337 G CA 0.846 45.955 45.100 0.016 0.000 0.780 337 G HN 0.650 nan 8.290 nan 0.000 0.537 338 Q N -0.114 119.665 119.800 -0.035 0.000 2.030 338 Q HA -0.094 4.246 4.340 -0.001 0.000 0.204 338 Q C 2.606 178.553 176.000 -0.089 0.000 0.986 338 Q CA 1.404 57.175 55.803 -0.054 0.000 0.843 338 Q CB -0.218 28.516 28.738 -0.006 0.000 0.904 338 Q HN 0.543 nan 8.270 nan 0.000 0.420 339 I N 0.221 120.750 120.570 -0.069 0.000 2.202 339 I HA -0.185 3.985 4.170 -0.001 0.000 0.242 339 I C 2.391 178.294 176.117 -0.356 0.000 1.091 339 I CA 1.084 62.326 61.300 -0.097 0.000 1.368 339 I CB -0.620 37.374 38.000 -0.011 0.000 1.058 339 I HN 0.369 nan 8.210 nan 0.000 0.410 340 G N 0.428 108.894 108.800 -0.556 0.000 2.442 340 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.219 340 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.219 340 G C 1.521 175.992 174.900 -0.715 0.000 1.141 340 G CA 0.622 44.962 45.100 -1.267 0.000 0.763 340 G HN 0.296 nan 8.290 nan 0.000 0.554 341 E N 0.425 120.388 120.200 -0.394 0.000 2.208 341 E HA -0.053 4.297 4.350 -0.001 0.000 0.193 341 E C 2.686 179.124 176.600 -0.270 0.000 0.988 341 E CA 1.085 57.319 56.400 -0.276 0.000 0.828 341 E CB -0.588 29.011 29.700 -0.169 0.000 0.763 341 E HN 0.367 nan 8.360 nan 0.000 0.478 342 T N 0.892 115.282 114.554 -0.273 0.000 2.857 342 T HA -0.046 4.303 4.350 -0.001 0.000 0.266 342 T C 2.156 176.623 174.700 -0.389 0.000 1.048 342 T CA 0.748 62.677 62.100 -0.285 0.000 1.139 342 T CB -0.094 68.652 68.868 -0.203 0.000 0.874 342 T HN -0.033 nan 8.240 nan 0.000 0.455 343 V N 1.868 121.566 119.914 -0.360 0.000 2.358 343 V HA -0.169 3.951 4.120 -0.001 0.000 0.246 343 V C 2.425 178.350 176.094 -0.282 0.000 1.047 343 V CA 1.886 64.011 62.300 -0.290 0.000 1.035 343 V CB -0.579 31.066 31.823 -0.298 0.000 0.658 343 V HN 0.451 nan 8.190 nan 0.000 0.452 344 D N -0.091 120.123 120.400 -0.310 0.000 2.104 344 D HA -0.206 4.434 4.640 -0.001 0.000 0.194 344 D C 1.979 178.152 176.300 -0.211 0.000 0.994 344 D CA 1.517 55.376 54.000 -0.236 0.000 0.830 344 D CB -0.186 40.469 40.800 -0.240 0.000 0.959 344 D HN 0.278 nan 8.370 nan 0.000 0.452 345 L N 0.617 121.697 121.223 -0.238 0.000 2.042 345 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 345 L C 1.764 178.486 176.870 -0.247 0.000 1.076 345 L CA 2.188 56.894 54.840 -0.223 0.000 0.749 345 L CB -0.947 40.975 42.059 -0.228 0.000 0.893 345 L HN 0.078 nan 8.230 nan 0.000 0.432 346 D N -0.841 119.358 120.400 -0.335 0.000 2.158 346 D HA -0.247 4.393 4.640 -0.001 0.000 0.197 346 D C 1.942 178.123 176.300 -0.198 0.000 0.995 346 D CA 1.696 55.491 54.000 -0.342 0.000 0.846 346 D CB -0.016 40.474 40.800 -0.517 0.000 0.941 346 D HN 0.582 nan 8.370 nan 0.000 0.456 347 E N -0.121 119.985 120.200 -0.157 0.000 2.077 347 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 347 E C 2.208 178.749 176.600 -0.100 0.000 0.989 347 E CA 0.921 57.260 56.400 -0.101 0.000 0.800 347 E CB -0.196 29.454 29.700 -0.083 0.000 0.746 347 E HN 0.403 nan 8.360 nan 0.000 0.452 348 A N 1.158 123.908 122.820 -0.117 0.000 1.898 348 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 348 A C 2.525 180.050 177.584 -0.099 0.000 1.181 348 A CA 1.024 52.998 52.037 -0.104 0.000 0.620 348 A CB -0.624 18.308 19.000 -0.113 0.000 0.819 348 A HN 0.106 nan 8.150 nan 0.000 0.442 349 V N 0.081 119.922 119.914 -0.122 0.000 2.407 349 V HA -0.336 3.783 4.120 -0.001 0.000 0.248 349 V C 2.629 178.671 176.094 -0.087 0.000 1.055 349 V CA 2.280 64.513 62.300 -0.112 0.000 1.049 349 V CB -0.930 30.804 31.823 -0.148 0.000 0.662 349 V HN 0.644 nan 8.190 nan 0.000 0.455 350 Q N -0.515 119.231 119.800 -0.090 0.000 2.084 350 Q HA -0.180 4.160 4.340 -0.001 0.000 0.202 350 Q C 2.535 178.515 176.000 -0.034 0.000 0.978 350 Q CA 1.308 57.072 55.803 -0.065 0.000 0.844 350 Q CB -0.220 28.484 28.738 -0.057 0.000 0.898 350 Q HN 0.550 nan 8.270 nan 0.000 0.426 351 R N 0.157 120.638 120.500 -0.030 0.000 2.096 351 R HA -0.055 4.285 4.340 -0.001 0.000 0.235 351 R C 2.122 178.444 176.300 0.037 0.000 1.127 351 R CA 1.182 57.281 56.100 -0.003 0.000 0.968 351 R CB -0.542 29.742 30.300 -0.027 0.000 0.861 351 R HN 0.233 nan 8.270 nan 0.000 0.440 352 A N 1.143 123.974 122.820 0.018 0.000 1.930 352 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 352 A C 2.120 179.782 177.584 0.129 0.000 1.175 352 A CA 0.916 52.997 52.037 0.073 0.000 0.627 352 A CB -0.290 18.724 19.000 0.023 0.000 0.815 352 A HN 0.094 nan 8.150 nan 0.000 0.443 353 L N -0.235 121.009 121.223 0.035 0.000 2.156 353 L HA -0.046 4.294 4.340 -0.001 0.000 0.208 353 L C 2.343 179.203 176.870 -0.017 0.000 1.095 353 L CA 1.518 56.339 54.840 -0.032 0.000 0.770 353 L CB -0.788 41.194 42.059 -0.129 0.000 0.914 353 L HN 0.352 nan 8.230 nan 0.000 0.439 354 E N -1.097 119.119 120.200 0.027 0.000 2.051 354 E HA -0.266 4.083 4.350 -0.001 0.000 0.192 354 E C 2.157 178.804 176.600 0.078 0.000 0.991 354 E CA 1.303 57.723 56.400 0.034 0.000 0.799 354 E CB -0.391 29.337 29.700 0.046 0.000 0.748 354 E HN 0.443 nan 8.360 nan 0.000 0.449 355 F N 1.414 121.373 119.950 0.015 0.000 2.102 355 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 355 F C 2.213 178.054 175.800 0.068 0.000 1.105 355 F CA 1.769 59.797 58.000 0.046 0.000 1.239 355 F CB -0.344 38.697 39.000 0.068 0.000 0.991 355 F HN -0.020 nan 8.300 nan 0.000 0.474 356 A N 0.278 123.151 122.820 0.088 0.000 1.933 356 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 356 A C 2.325 179.924 177.584 0.024 0.000 1.175 356 A CA 1.730 53.788 52.037 0.034 0.000 0.628 356 A CB -0.861 18.309 19.000 0.285 0.000 0.814 356 A HN 0.498 nan 8.150 nan 0.000 0.444 357 K N -0.071 120.346 120.400 0.029 0.000 2.032 357 K HA -0.185 4.134 4.320 -0.001 0.000 0.209 357 K C 2.027 178.608 176.600 -0.031 0.000 1.048 357 K CA 1.838 58.142 56.287 0.028 0.000 0.927 357 K CB -0.172 32.293 32.500 -0.059 0.000 0.712 357 K HN 0.460 nan 8.250 nan 0.000 0.441 358 K N 0.298 120.632 120.400 -0.110 0.000 2.031 358 K HA -0.120 4.200 4.320 -0.001 0.000 0.205 358 K C 2.200 178.690 176.600 -0.184 0.000 1.049 358 K CA 1.067 57.277 56.287 -0.128 0.000 0.939 358 K CB -0.076 32.350 32.500 -0.124 0.000 0.717 358 K HN 0.149 nan 8.250 nan 0.000 0.438 359 E N 0.169 120.150 120.200 -0.364 0.000 2.077 359 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 359 E C 1.338 177.823 176.600 -0.192 0.000 0.989 359 E CA 1.578 57.755 56.400 -0.373 0.000 0.800 359 E CB 0.032 29.259 29.700 -0.788 0.000 0.746 359 E HN 0.477 nan 8.360 nan 0.000 0.452 360 G N 0.626 109.340 108.800 -0.144 0.000 2.199 360 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.254 360 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.254 360 G C 0.624 175.473 174.900 -0.085 0.000 0.982 360 G CA 0.494 45.546 45.100 -0.081 0.000 0.632 360 G HN 0.357 nan 8.290 nan 0.000 0.529 361 N N 0.576 119.220 118.700 -0.093 0.000 2.365 361 N HA 0.174 4.914 4.740 -0.001 0.000 0.257 361 N C -0.545 174.923 175.510 -0.070 0.000 1.287 361 N CA 0.247 53.253 53.050 -0.072 0.000 0.882 361 N CB 1.201 39.655 38.487 -0.055 0.000 1.250 361 N HN 0.286 nan 8.380 nan 0.000 0.507 362 T N 1.502 116.019 114.554 -0.061 0.000 2.797 362 T HA 0.329 4.678 4.350 -0.001 0.000 0.279 362 T C -0.404 174.285 174.700 -0.018 0.000 0.991 362 T CA -0.449 61.638 62.100 -0.022 0.000 0.979 362 T CB 2.027 70.949 68.868 0.090 0.000 0.943 362 T HN -0.001 nan 8.240 nan 0.000 0.444 363 L N 5.444 126.651 121.223 -0.026 0.000 2.264 363 L HA 0.643 4.983 4.340 -0.001 0.000 0.289 363 L C -0.892 175.991 176.870 0.022 0.000 1.044 363 L CA -0.277 54.552 54.840 -0.018 0.000 0.807 363 L CB 0.574 42.627 42.059 -0.009 0.000 1.192 363 L HN 0.418 nan 8.230 nan 0.000 0.425 364 V N 6.826 126.784 119.914 0.073 0.000 2.513 364 V HA 0.552 4.672 4.120 -0.001 0.000 0.299 364 V C 0.019 176.134 176.094 0.035 0.000 1.035 364 V CA -0.444 61.901 62.300 0.075 0.000 0.889 364 V CB 1.696 33.609 31.823 0.149 0.000 0.988 364 V HN 0.659 nan 8.190 nan 0.000 0.440 365 I N 4.120 124.675 120.570 -0.024 0.000 2.582 365 I HA 0.609 4.778 4.170 -0.001 0.000 0.292 365 I C -0.984 175.065 176.117 -0.115 0.000 1.066 365 I CA -0.814 60.446 61.300 -0.066 0.000 1.053 365 I CB 2.410 40.359 38.000 -0.085 0.000 1.241 365 I HN 0.264 nan 8.210 nan 0.000 0.421 366 V N 4.366 124.201 119.914 -0.131 0.000 2.531 366 V HA 0.749 4.869 4.120 -0.001 0.000 0.301 366 V C -0.226 175.748 176.094 -0.199 0.000 1.034 366 V CA -0.225 61.979 62.300 -0.160 0.000 0.865 366 V CB 1.863 33.606 31.823 -0.133 0.000 0.995 366 V HN 0.905 nan 8.190 nan 0.000 0.424 367 T N 2.761 117.175 114.554 -0.233 0.000 2.649 367 T HA 0.829 5.179 4.350 -0.001 0.000 0.305 367 T C -1.502 173.077 174.700 -0.201 0.000 1.409 367 T CA 0.389 62.338 62.100 -0.253 0.000 1.021 367 T CB 1.787 70.409 68.868 -0.410 0.000 1.726 367 T HN 1.146 nan 8.240 nan 0.000 0.475 368 A N 0.443 123.188 122.820 -0.126 0.000 2.430 368 A HA 0.686 5.005 4.320 -0.001 0.000 0.300 368 A C 0.531 178.119 177.584 0.007 0.000 1.124 368 A CA 0.085 52.064 52.037 -0.096 0.000 0.766 368 A CB 1.286 20.227 19.000 -0.098 0.000 1.328 368 A HN 0.880 nan 8.150 nan 0.000 0.424 369 D N -0.401 119.954 120.400 -0.076 0.000 2.213 369 D HA 0.086 4.725 4.640 -0.001 0.000 0.205 369 D C 0.452 176.611 176.300 -0.236 0.000 0.961 369 D CA 1.922 55.975 54.000 0.088 0.000 0.853 369 D CB -0.292 40.641 40.800 0.222 0.000 0.967 369 D HN 0.788 nan 8.370 nan 0.000 0.496 370 H N -2.450 116.483 119.070 -0.229 0.000 2.967 370 H HA 0.732 5.288 4.556 -0.001 0.000 0.318 370 H C -1.113 174.068 175.328 -0.246 0.000 1.375 370 H CA -0.897 54.761 56.048 -0.650 0.000 1.132 370 H CB 0.763 30.303 29.762 -0.370 0.000 1.848 370 H HN 0.084 nan 8.280 nan 0.000 0.524 371 A N 0.291 123.136 122.820 0.041 0.000 2.249 371 A HA 0.528 4.848 4.320 -0.001 0.000 0.281 371 A C -0.438 177.281 177.584 0.225 0.000 1.127 371 A CA -0.123 52.013 52.037 0.165 0.000 0.833 371 A CB 0.387 19.516 19.000 0.214 0.000 1.140 371 A HN 0.784 nan 8.150 nan 0.000 0.502 372 H N -2.448 116.699 119.070 0.127 0.000 3.220 372 H HA 0.624 5.180 4.556 -0.001 0.000 0.299 372 H C 1.059 176.426 175.328 0.065 0.000 1.604 372 H CA 0.187 56.292 56.048 0.095 0.000 1.260 372 H CB 1.716 31.510 29.762 0.053 0.000 1.846 372 H HN 0.594 nan 8.280 nan 0.000 0.632 373 A N 0.245 123.347 122.820 0.470 0.000 1.930 373 A HA 0.000 4.320 4.320 -0.001 0.000 0.215 373 A C 0.821 178.428 177.584 0.038 0.000 1.176 373 A CA 0.931 53.121 52.037 0.256 0.000 0.632 373 A CB -0.645 18.578 19.000 0.371 0.000 0.819 373 A HN 0.540 nan 8.150 nan 0.000 0.445 374 S N 0.427 116.079 115.700 -0.080 0.000 2.537 374 S HA 0.347 4.817 4.470 -0.001 0.000 0.286 374 S C -0.319 174.153 174.600 -0.213 0.000 1.299 374 S CA -0.254 57.706 58.200 -0.400 0.000 1.067 374 S CB 0.420 63.364 63.200 -0.427 0.000 0.864 374 S HN 0.502 nan 8.310 nan 0.000 0.494 375 Q N 1.879 121.528 119.800 -0.251 0.000 2.375 375 Q HA 0.530 4.870 4.340 -0.001 0.000 0.271 375 Q C -0.948 174.987 176.000 -0.109 0.000 1.074 375 Q CA -0.664 55.069 55.803 -0.117 0.000 0.808 375 Q CB 2.255 30.951 28.738 -0.071 0.000 1.327 375 Q HN 0.739 nan 8.270 nan 0.000 0.441 376 I N 2.745 123.284 120.570 -0.050 0.000 2.325 376 I HA 0.292 4.462 4.170 -0.001 0.000 0.291 376 I C -0.057 176.051 176.117 -0.016 0.000 1.019 376 I CA -0.616 60.669 61.300 -0.026 0.000 1.302 376 I CB 0.832 38.832 38.000 0.001 0.000 1.401 376 I HN 0.319 nan 8.210 nan 0.000 0.485 377 V N 3.150 123.056 119.914 -0.014 0.000 3.126 377 V HA 0.842 4.962 4.120 -0.001 0.000 0.314 377 V C 0.309 176.401 176.094 -0.004 0.000 1.138 377 V CA -1.169 61.126 62.300 -0.008 0.000 1.034 377 V CB 1.509 33.326 31.823 -0.010 0.000 1.075 377 V HN 0.748 nan 8.190 nan 0.000 0.442 378 A N 1.725 124.542 122.820 -0.005 0.000 2.561 378 A HA 0.419 4.739 4.320 -0.001 0.000 0.234 378 A C -1.218 176.360 177.584 -0.010 0.000 1.055 378 A CA -0.115 51.918 52.037 -0.007 0.000 0.756 378 A CB -0.624 18.371 19.000 -0.009 0.000 0.986 378 A HN 0.867 nan 8.150 nan 0.000 0.505 379 P HA -0.148 nan 4.420 nan 0.000 0.217 379 P C 0.427 177.712 177.300 -0.025 0.000 1.148 379 P CA 1.694 64.787 63.100 -0.011 0.000 0.828 379 P CB 0.033 31.728 31.700 -0.008 0.000 0.783 380 D N -2.492 117.890 120.400 -0.031 0.000 2.395 380 D HA 0.009 4.649 4.640 -0.001 0.000 0.226 380 D C -0.211 176.051 176.300 -0.064 0.000 1.146 380 D CA 0.024 53.995 54.000 -0.049 0.000 0.830 380 D CB -1.173 39.603 40.800 -0.040 0.000 0.958 380 D HN -0.017 nan 8.370 nan 0.000 0.501 381 T N 0.943 115.465 114.554 -0.054 0.000 2.888 381 T HA 0.069 4.419 4.350 -0.001 0.000 0.301 381 T C 0.209 174.848 174.700 -0.101 0.000 1.001 381 T CA -0.006 62.062 62.100 -0.054 0.000 1.147 381 T CB 1.199 70.052 68.868 -0.027 0.000 0.931 381 T HN 0.025 nan 8.240 nan 0.000 0.541 382 K N 2.365 122.702 120.400 -0.105 0.000 2.414 382 K HA 0.574 4.894 4.320 -0.001 0.000 0.251 382 K C -0.553 176.037 176.600 -0.015 0.000 1.037 382 K CA -0.405 55.771 56.287 -0.184 0.000 0.980 382 K CB 0.673 33.060 32.500 -0.188 0.000 1.280 382 K HN 0.714 nan 8.250 nan 0.000 0.451 383 A N 3.514 126.358 122.820 0.041 0.000 2.320 383 A HA 0.527 4.847 4.320 -0.001 0.000 0.334 383 A C -1.844 175.884 177.584 0.239 0.000 1.147 383 A CA -1.354 50.756 52.037 0.122 0.000 0.820 383 A CB 0.648 19.701 19.000 0.090 0.000 1.218 383 A HN 0.553 nan 8.150 nan 0.000 0.482 384 P HA 0.035 nan 4.420 nan 0.000 0.229 384 P C 0.906 178.396 177.300 0.316 0.000 1.160 384 P CA 1.329 64.610 63.100 0.302 0.000 0.777 384 P CB 0.333 32.137 31.700 0.174 0.000 0.814 385 G N 0.357 109.310 108.800 0.255 0.000 2.882 385 G HA2 0.517 4.477 3.960 -0.001 0.000 0.164 385 G HA3 0.517 4.477 3.960 -0.001 0.000 0.164 385 G C -0.608 174.460 174.900 0.279 0.000 1.429 385 G CA -0.623 44.623 45.100 0.243 0.000 1.059 385 G HN 0.046 nan 8.290 nan 0.000 0.581 386 L N 1.113 122.483 121.223 0.245 0.000 2.289 386 L HA 0.543 4.883 4.340 -0.001 0.000 0.285 386 L C 0.268 177.293 176.870 0.259 0.000 1.049 386 L CA -0.596 54.383 54.840 0.232 0.000 0.804 386 L CB 1.682 43.852 42.059 0.184 0.000 1.195 386 L HN 0.676 nan 8.230 nan 0.000 0.428 387 T N 0.118 114.784 114.554 0.187 0.000 2.865 387 T HA 0.658 5.008 4.350 -0.001 0.000 0.294 387 T C -0.912 173.867 174.700 0.132 0.000 1.119 387 T CA -0.883 61.311 62.100 0.156 0.000 1.007 387 T CB 2.606 71.524 68.868 0.082 0.000 1.225 387 T HN 0.612 nan 8.240 nan 0.000 0.515 388 Q N -0.381 119.489 119.800 0.117 0.000 2.438 388 Q HA 0.596 4.936 4.340 -0.001 0.000 0.272 388 Q C -2.082 173.965 176.000 0.078 0.000 0.994 388 Q CA -0.934 54.926 55.803 0.096 0.000 0.887 388 Q CB 2.099 30.907 28.738 0.116 0.000 1.432 388 Q HN 1.179 nan 8.270 nan 0.000 0.392 389 A N 3.605 126.462 122.820 0.063 0.000 2.292 389 A HA 0.783 5.103 4.320 -0.001 0.000 0.319 389 A C -1.285 176.347 177.584 0.081 0.000 1.206 389 A CA -0.430 51.643 52.037 0.060 0.000 0.835 389 A CB 0.531 19.554 19.000 0.038 0.000 1.164 389 A HN 0.606 nan 8.150 nan 0.000 0.505 390 L N 1.863 123.151 121.223 0.110 0.000 2.354 390 L HA 0.389 4.729 4.340 -0.001 0.000 0.269 390 L C -0.143 176.823 176.870 0.159 0.000 1.005 390 L CA -0.503 54.443 54.840 0.176 0.000 0.819 390 L CB 2.167 44.387 42.059 0.268 0.000 1.311 390 L HN 0.763 nan 8.230 nan 0.000 0.423 391 N N 0.587 119.378 118.700 0.152 0.000 2.420 391 N HA 0.311 5.050 4.740 -0.001 0.000 0.249 391 N C -0.264 175.179 175.510 -0.112 0.000 1.033 391 N CA -0.363 52.703 53.050 0.027 0.000 0.944 391 N CB 1.050 39.537 38.487 -0.001 0.000 1.113 391 N HN 0.688 nan 8.380 nan 0.000 0.502 392 T N -0.963 113.496 114.554 -0.159 0.000 2.824 392 T HA 0.156 4.506 4.350 -0.001 0.000 0.277 392 T C 1.233 175.725 174.700 -0.347 0.000 0.975 392 T CA -0.581 61.302 62.100 -0.362 0.000 0.966 392 T CB 1.210 69.985 68.868 -0.155 0.000 1.054 392 T HN 0.385 nan 8.240 nan 0.000 0.533 393 K N -0.113 120.066 120.400 -0.368 0.000 2.360 393 K HA -0.100 4.220 4.320 -0.001 0.000 0.201 393 K C 1.249 177.763 176.600 -0.142 0.000 1.046 393 K CA 1.454 57.600 56.287 -0.235 0.000 0.945 393 K CB -0.353 32.035 32.500 -0.186 0.000 0.750 393 K HN 0.563 nan 8.250 nan 0.000 0.464 394 D N -0.317 120.010 120.400 -0.122 0.000 2.355 394 D HA 0.049 4.688 4.640 -0.001 0.000 0.218 394 D C 0.787 177.045 176.300 -0.070 0.000 1.004 394 D CA 1.061 55.014 54.000 -0.079 0.000 0.880 394 D CB 0.379 41.143 40.800 -0.060 0.000 0.911 394 D HN 0.471 nan 8.370 nan 0.000 0.528 395 G N 0.524 109.273 108.800 -0.085 0.000 2.147 395 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.244 395 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.244 395 G C 0.340 175.212 174.900 -0.048 0.000 1.005 395 G CA 0.339 45.400 45.100 -0.065 0.000 0.713 395 G HN 0.632 nan 8.290 nan 0.000 0.515 396 A N -1.476 121.316 122.820 -0.046 0.000 2.387 396 A HA 0.961 5.280 4.320 -0.001 0.000 0.298 396 A C 0.122 177.697 177.584 -0.015 0.000 1.165 396 A CA 0.018 52.039 52.037 -0.026 0.000 0.814 396 A CB 2.048 21.035 19.000 -0.021 0.000 1.357 396 A HN 1.730 nan 8.150 nan 0.000 0.443 397 V N 0.981 120.895 119.914 -0.001 0.000 2.481 397 V HA 0.723 4.843 4.120 -0.001 0.000 0.286 397 V C -0.288 175.823 176.094 0.028 0.000 1.042 397 V CA -0.555 61.755 62.300 0.018 0.000 0.928 397 V CB 1.134 32.966 31.823 0.016 0.000 0.986 397 V HN 0.947 nan 8.190 nan 0.000 0.462 398 M N 6.493 126.126 119.600 0.055 0.000 2.393 398 M HA 0.657 5.136 4.480 -0.001 0.000 0.316 398 M C -1.749 174.587 176.300 0.060 0.000 1.087 398 M CA -0.556 54.779 55.300 0.059 0.000 0.937 398 M CB 1.920 34.575 32.600 0.092 0.000 1.668 398 M HN 0.541 nan 8.290 nan 0.000 0.438 399 V N 5.853 125.790 119.914 0.038 0.000 2.435 399 V HA 0.495 4.615 4.120 -0.001 0.000 0.290 399 V C -0.323 175.783 176.094 0.020 0.000 1.030 399 V CA -0.504 61.816 62.300 0.034 0.000 0.881 399 V CB 1.821 33.654 31.823 0.016 0.000 0.983 399 V HN 0.942 nan 8.190 nan 0.000 0.445 400 M N 3.435 123.051 119.600 0.027 0.000 2.436 400 M HA 0.517 4.996 4.480 -0.001 0.000 0.331 400 M C -0.237 176.028 176.300 -0.057 0.000 1.135 400 M CA -0.058 55.221 55.300 -0.036 0.000 0.987 400 M CB 2.074 34.667 32.600 -0.012 0.000 1.687 400 M HN 0.663 nan 8.290 nan 0.000 0.445 401 S N 2.168 117.752 115.700 -0.194 0.000 2.513 401 S HA 0.669 5.139 4.470 -0.001 0.000 0.299 401 S C -1.841 172.542 174.600 -0.361 0.000 1.087 401 S CA -0.503 57.619 58.200 -0.130 0.000 1.012 401 S CB 0.791 63.960 63.200 -0.051 0.000 1.044 401 S HN 0.533 nan 8.310 nan 0.000 0.485 402 Y N 2.156 122.494 120.300 0.064 0.000 2.426 402 Y HA 0.502 5.051 4.550 -0.000 0.000 0.325 402 Y C 0.917 176.866 175.900 0.082 0.000 0.989 402 Y CA -0.776 57.366 58.100 0.070 0.000 1.284 402 Y CB 1.775 40.274 38.460 0.065 0.000 1.104 402 Y HN 0.831 nan 8.280 nan 0.000 0.481 403 G N 1.560 110.455 108.800 0.158 0.000 4.144 403 G HA2 0.018 3.978 3.960 -0.001 0.000 0.297 403 G HA3 0.018 3.978 3.960 -0.001 0.000 0.297 403 G C 0.222 175.194 174.900 0.121 0.000 1.090 403 G CA -0.394 44.790 45.100 0.140 0.000 0.870 403 G HN 0.572 nan 8.290 nan 0.000 0.532 404 N N -1.017 117.765 118.700 0.138 0.000 2.197 404 N HA 0.194 4.934 4.740 -0.001 0.000 0.228 404 N C -0.287 175.288 175.510 0.108 0.000 1.212 404 N CA -0.426 52.691 53.050 0.113 0.000 0.883 404 N CB 0.975 39.528 38.487 0.108 0.000 1.107 404 N HN -0.012 nan 8.380 nan 0.000 0.519 405 S N -0.529 115.239 115.700 0.114 0.000 2.566 405 S HA 0.277 4.747 4.470 -0.001 0.000 0.273 405 S C -0.371 174.274 174.600 0.074 0.000 1.157 405 S CA -0.525 57.730 58.200 0.092 0.000 0.938 405 S CB 1.140 64.405 63.200 0.108 0.000 1.087 405 S HN 0.192 nan 8.310 nan 0.000 0.474 406 E N 1.527 121.758 120.200 0.050 0.000 2.478 406 E HA 0.087 4.437 4.350 -0.001 0.000 0.194 406 E C 0.073 176.687 176.600 0.024 0.000 1.045 406 E CA 0.232 56.650 56.400 0.030 0.000 0.868 406 E CB 0.338 30.047 29.700 0.016 0.000 0.885 406 E HN 0.501 nan 8.360 nan 0.000 0.505 407 E N 0.686 120.906 120.200 0.033 0.000 2.602 407 E HA -0.017 4.333 4.350 -0.001 0.000 0.255 407 E C 0.709 177.326 176.600 0.028 0.000 1.268 407 E CA 0.031 56.445 56.400 0.024 0.000 1.007 407 E CB 0.514 30.228 29.700 0.023 0.000 1.208 407 E HN 0.049 nan 8.360 nan 0.000 0.584 408 D N -0.952 119.458 120.400 0.017 0.000 2.348 408 D HA -0.062 4.578 4.640 -0.001 0.000 0.216 408 D C 0.060 176.377 176.300 0.028 0.000 0.970 408 D CA 0.365 54.374 54.000 0.014 0.000 0.889 408 D CB 0.289 41.090 40.800 0.001 0.000 0.912 408 D HN 0.020 nan 8.370 nan 0.000 0.524 409 S N 0.432 116.161 115.700 0.047 0.000 2.519 409 S HA 0.155 4.624 4.470 -0.001 0.000 0.309 409 S C -0.542 174.165 174.600 0.178 0.000 1.100 409 S CA -0.752 57.506 58.200 0.096 0.000 1.059 409 S CB 1.515 64.729 63.200 0.023 0.000 1.008 409 S HN -0.065 nan 8.310 nan 0.000 0.478 410 Q N 2.898 122.851 119.800 0.256 0.000 2.352 410 Q HA 0.254 4.594 4.340 -0.001 0.000 0.260 410 Q C -0.009 176.233 176.000 0.403 0.000 0.976 410 Q CA -0.046 55.929 55.803 0.286 0.000 0.881 410 Q CB 0.538 29.449 28.738 0.289 0.000 1.235 410 Q HN 0.627 nan 8.270 nan 0.000 0.419 411 E N 2.419 122.774 120.200 0.257 0.000 2.354 411 E HA 0.019 4.369 4.350 -0.001 0.000 0.269 411 E C 0.437 177.054 176.600 0.029 0.000 1.036 411 E CA -0.217 56.286 56.400 0.171 0.000 0.876 411 E CB 0.732 30.492 29.700 0.101 0.000 1.009 411 E HN 0.442 nan 8.360 nan 0.000 0.416 412 Q N 1.042 120.721 119.800 -0.202 0.000 2.396 412 Q HA 0.279 4.619 4.340 -0.001 0.000 0.221 412 Q C -0.022 175.892 176.000 -0.143 0.000 1.025 412 Q CA -0.285 55.208 55.803 -0.518 0.000 0.946 412 Q CB 0.388 28.678 28.738 -0.746 0.000 1.224 412 Q HN 0.522 nan 8.270 nan 0.000 0.539 413 T N -4.636 109.896 114.554 -0.037 0.000 2.907 413 T HA 0.627 4.977 4.350 -0.001 0.000 0.290 413 T C 0.522 175.332 174.700 0.183 0.000 1.066 413 T CA -0.433 61.715 62.100 0.080 0.000 1.012 413 T CB 1.516 70.445 68.868 0.102 0.000 1.184 413 T HN 0.637 nan 8.240 nan 0.000 0.522 414 G N 0.039 108.963 108.800 0.206 0.000 3.337 414 G HA2 0.313 4.272 3.960 -0.001 0.000 0.246 414 G HA3 0.313 4.272 3.960 -0.001 0.000 0.246 414 G C 0.455 175.504 174.900 0.248 0.000 1.131 414 G CA -0.114 45.163 45.100 0.296 0.000 0.773 414 G HN 0.859 nan 8.290 nan 0.000 0.544 415 S N 0.590 116.430 115.700 0.233 0.000 2.572 415 S HA 0.229 4.699 4.470 -0.001 0.000 0.279 415 S C 0.889 175.624 174.600 0.225 0.000 1.341 415 S CA -0.545 57.758 58.200 0.172 0.000 1.043 415 S CB 0.509 63.799 63.200 0.151 0.000 0.887 415 S HN 0.597 nan 8.310 nan 0.000 0.516 416 Q N 2.549 122.421 119.800 0.120 0.000 2.474 416 Q HA 0.420 4.760 4.340 -0.001 0.000 0.256 416 Q C -0.525 175.630 176.000 0.258 0.000 1.048 416 Q CA -0.333 55.564 55.803 0.156 0.000 0.922 416 Q CB 0.143 28.950 28.738 0.115 0.000 1.288 416 Q HN 0.582 nan 8.270 nan 0.000 0.484 417 L N -2.255 119.169 121.223 0.334 0.000 2.491 417 L HA 0.586 4.926 4.340 -0.001 0.000 0.254 417 L C -0.450 176.511 176.870 0.152 0.000 1.048 417 L CA -1.429 53.552 54.840 0.235 0.000 0.855 417 L CB 1.453 43.656 42.059 0.239 0.000 1.466 417 L HN 0.750 nan 8.230 nan 0.000 0.409 418 R N 0.896 121.430 120.500 0.056 0.000 2.638 418 R HA 0.476 4.816 4.340 -0.001 0.000 0.268 418 R C -1.019 175.183 176.300 -0.164 0.000 1.006 418 R CA 0.213 56.297 56.100 -0.026 0.000 1.088 418 R CB 0.261 30.552 30.300 -0.014 0.000 0.950 418 R HN 0.848 nan 8.270 nan 0.000 0.419 419 I N 3.088 123.532 120.570 -0.210 0.000 2.534 419 I HA 0.548 4.717 4.170 -0.001 0.000 0.288 419 I C -1.508 174.510 176.117 -0.164 0.000 1.077 419 I CA -0.440 60.664 61.300 -0.328 0.000 1.051 419 I CB 1.922 39.565 38.000 -0.594 0.000 1.234 419 I HN 0.828 nan 8.210 nan 0.000 0.425 420 A N 5.606 128.346 122.820 -0.133 0.000 2.413 420 A HA 1.023 5.342 4.320 -0.001 0.000 0.307 420 A C -1.204 176.354 177.584 -0.043 0.000 1.087 420 A CA -0.155 51.846 52.037 -0.060 0.000 0.750 420 A CB 1.823 20.800 19.000 -0.038 0.000 1.296 420 A HN 1.120 nan 8.150 nan 0.000 0.423 421 A N -0.066 122.758 122.820 0.007 0.000 2.602 421 A HA 0.814 5.134 4.320 -0.001 0.000 0.290 421 A C -1.757 175.896 177.584 0.115 0.000 1.114 421 A CA -0.408 51.650 52.037 0.034 0.000 0.683 421 A CB 1.211 20.214 19.000 0.004 0.000 1.281 421 A HN 2.062 nan 8.150 nan 0.000 0.416 422 Y N -0.155 120.135 120.300 -0.015 0.000 2.482 422 Y HA 0.585 5.135 4.550 -0.001 0.000 0.334 422 Y C 0.081 175.978 175.900 -0.005 0.000 1.091 422 Y CA 0.519 58.614 58.100 -0.008 0.000 1.027 422 Y CB 1.449 39.906 38.460 -0.006 0.000 1.306 422 Y HN 2.437 nan 8.280 nan 0.000 0.446 423 G N 4.231 112.504 108.800 -0.877 0.000 2.422 423 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.607 423 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.607 423 G C -3.256 171.465 174.900 -0.298 0.000 1.270 423 G CA -0.995 43.720 45.100 -0.642 0.000 0.992 423 G HN 0.538 nan 8.290 nan 0.000 0.499 424 P HA 0.287 nan 4.420 nan 0.000 0.265 424 P C 0.339 177.645 177.300 0.011 0.000 1.193 424 P CA 0.862 63.904 63.100 -0.097 0.000 0.765 424 P CB 0.057 31.765 31.700 0.012 0.000 0.823 425 H N 0.625 119.650 119.070 -0.075 0.000 3.415 425 H HA -0.217 4.339 4.556 -0.001 0.000 0.213 425 H C 1.230 176.533 175.328 -0.042 0.000 1.091 425 H CA 0.928 56.947 56.048 -0.047 0.000 1.182 425 H CB -1.711 28.029 29.762 -0.036 0.000 1.160 425 H HN 0.568 nan 8.280 nan 0.000 0.319 426 A N 0.887 123.700 122.820 -0.011 0.000 2.067 426 A HA 0.192 4.511 4.320 -0.001 0.000 0.219 426 A C 2.521 180.104 177.584 -0.003 0.000 1.158 426 A CA 1.573 53.603 52.037 -0.012 0.000 0.661 426 A CB -0.454 18.516 19.000 -0.051 0.000 0.801 426 A HN 0.551 nan 8.150 nan 0.000 0.452 427 A N 0.506 123.315 122.820 -0.019 0.000 2.076 427 A HA -0.173 4.146 4.320 -0.001 0.000 0.220 427 A C 1.620 179.216 177.584 0.020 0.000 1.160 427 A CA 1.438 53.470 52.037 -0.008 0.000 0.653 427 A CB -0.550 18.433 19.000 -0.028 0.000 0.801 427 A HN 0.576 nan 8.150 nan 0.000 0.455 428 N N 0.053 118.778 118.700 0.042 0.000 2.521 428 N HA -0.041 4.698 4.740 -0.001 0.000 0.188 428 N C 1.271 176.821 175.510 0.066 0.000 1.146 428 N CA 1.288 54.377 53.050 0.066 0.000 0.893 428 N CB 0.409 38.955 38.487 0.098 0.000 0.975 428 N HN 0.588 nan 8.380 nan 0.000 0.451 429 V N -2.945 116.994 119.914 0.042 0.000 3.578 429 V HA 0.244 4.364 4.120 -0.001 0.000 0.290 429 V C 0.714 176.823 176.094 0.025 0.000 1.376 429 V CA -0.164 62.153 62.300 0.029 0.000 1.083 429 V CB -0.100 31.715 31.823 -0.014 0.000 0.911 429 V HN -0.247 nan 8.190 nan 0.000 0.433 430 V N 2.498 122.429 119.914 0.029 0.000 2.732 430 V HA 0.784 4.904 4.120 -0.001 0.000 0.297 430 V C 1.233 177.351 176.094 0.041 0.000 1.060 430 V CA 0.790 63.107 62.300 0.029 0.000 1.038 430 V CB 0.036 31.872 31.823 0.022 0.000 1.003 430 V HN 1.050 nan 8.190 nan 0.000 0.481 431 G N 3.042 111.867 108.800 0.042 0.000 2.681 431 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.220 431 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.220 431 G C -0.857 174.084 174.900 0.068 0.000 1.353 431 G CA -0.092 45.037 45.100 0.050 0.000 0.872 431 G HN 1.160 nan 8.290 nan 0.000 0.557 432 L N 1.615 122.883 121.223 0.074 0.000 2.281 432 L HA 0.713 5.053 4.340 -0.001 0.000 0.285 432 L C 1.143 178.082 176.870 0.114 0.000 1.074 432 L CA 1.126 56.024 54.840 0.097 0.000 0.817 432 L CB 0.901 43.011 42.059 0.084 0.000 1.168 432 L HN 1.493 nan 8.230 nan 0.000 0.434 433 T N 0.361 115.011 114.554 0.160 0.000 2.742 433 T HA 0.606 4.956 4.350 -0.001 0.000 0.282 433 T C -0.944 173.874 174.700 0.197 0.000 1.025 433 T CA -0.819 61.386 62.100 0.174 0.000 1.020 433 T CB 1.452 70.437 68.868 0.195 0.000 1.317 433 T HN 0.579 nan 8.240 nan 0.000 0.538 434 D N -1.293 119.206 120.400 0.165 0.000 2.340 434 D HA 0.314 4.954 4.640 -0.001 0.000 0.240 434 D C 1.103 177.434 176.300 0.051 0.000 1.001 434 D CA -0.660 53.376 54.000 0.059 0.000 0.888 434 D CB 2.195 43.010 40.800 0.025 0.000 1.310 434 D HN 0.667 nan 8.370 nan 0.000 0.474 435 Q N 0.352 120.017 119.800 -0.225 0.000 2.181 435 Q HA -0.167 4.172 4.340 -0.001 0.000 0.205 435 Q C 1.420 177.500 176.000 0.133 0.000 0.980 435 Q CA 2.126 57.808 55.803 -0.201 0.000 0.862 435 Q CB 0.010 28.530 28.738 -0.363 0.000 0.905 435 Q HN 0.733 nan 8.270 nan 0.000 0.429 436 T N -2.082 112.524 114.554 0.087 0.000 2.951 436 T HA -0.104 4.246 4.350 -0.001 0.000 0.268 436 T C 1.248 176.177 174.700 0.382 0.000 1.073 436 T CA 1.055 63.271 62.100 0.193 0.000 1.134 436 T CB -0.194 68.745 68.868 0.118 0.000 0.884 436 T HN 0.232 nan 8.240 nan 0.000 0.479 437 D N 1.158 121.742 120.400 0.307 0.000 2.182 437 D HA -0.054 4.586 4.640 -0.001 0.000 0.201 437 D C 1.964 178.469 176.300 0.342 0.000 0.986 437 D CA 0.736 54.937 54.000 0.335 0.000 0.847 437 D CB -0.204 40.732 40.800 0.227 0.000 0.942 437 D HN 0.281 nan 8.370 nan 0.000 0.467 438 L N 0.437 121.861 121.223 0.336 0.000 2.079 438 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 438 L C 2.040 179.062 176.870 0.254 0.000 1.081 438 L CA 1.260 56.273 54.840 0.290 0.000 0.752 438 L CB -0.741 41.526 42.059 0.347 0.000 0.896 438 L HN -0.066 nan 8.230 nan 0.000 0.433 439 F N -0.793 119.242 119.950 0.142 0.000 2.075 439 F HA -0.273 4.253 4.527 -0.001 0.000 0.297 439 F C 2.079 177.779 175.800 -0.167 0.000 1.113 439 F CA 1.753 59.727 58.000 -0.043 0.000 1.218 439 F CB -0.663 38.208 39.000 -0.214 0.000 0.984 439 F HN 0.137 nan 8.300 nan 0.000 0.472 440 Y N 0.411 120.758 120.300 0.079 0.000 2.224 440 Y HA -0.191 4.359 4.550 -0.001 0.000 0.289 440 Y C 2.691 178.530 175.900 -0.101 0.000 1.146 440 Y CA 1.858 59.928 58.100 -0.050 0.000 1.182 440 Y CB -1.321 37.203 38.460 0.107 0.000 0.983 440 Y HN 0.037 nan 8.280 nan 0.000 0.524 441 T N 0.008 114.615 114.554 0.088 0.000 2.737 441 T HA -0.195 4.155 4.350 -0.001 0.000 0.265 441 T C 1.957 176.611 174.700 -0.077 0.000 1.038 441 T CA 1.619 63.741 62.100 0.036 0.000 1.144 441 T CB -0.307 68.613 68.868 0.086 0.000 0.866 441 T HN 0.281 nan 8.240 nan 0.000 0.434 442 M N 0.605 120.143 119.600 -0.103 0.000 2.099 442 M HA -0.073 4.407 4.480 -0.001 0.000 0.262 442 M C 2.445 178.602 176.300 -0.237 0.000 1.067 442 M CA 1.536 56.760 55.300 -0.127 0.000 1.124 442 M CB -0.380 32.188 32.600 -0.053 0.000 1.353 442 M HN 0.107 nan 8.290 nan 0.000 0.410 443 K N 0.628 120.787 120.400 -0.402 0.000 2.009 443 K HA -0.167 4.152 4.320 -0.001 0.000 0.210 443 K C 1.984 178.431 176.600 -0.255 0.000 1.049 443 K CA 1.737 57.776 56.287 -0.414 0.000 0.929 443 K CB -0.134 31.989 32.500 -0.628 0.000 0.714 443 K HN 0.283 nan 8.250 nan 0.000 0.440 444 A N 0.842 123.531 122.820 -0.219 0.000 1.873 444 A HA -0.088 4.231 4.320 -0.001 0.000 0.215 444 A C 2.335 179.698 177.584 -0.368 0.000 1.186 444 A CA 1.866 53.782 52.037 -0.202 0.000 0.616 444 A CB -0.950 17.975 19.000 -0.126 0.000 0.823 444 A HN 0.481 nan 8.150 nan 0.000 0.442 445 A N -0.876 121.651 122.820 -0.489 0.000 1.917 445 A HA -0.090 4.229 4.320 -0.001 0.000 0.219 445 A C 1.891 179.280 177.584 -0.325 0.000 1.182 445 A CA 1.836 53.462 52.037 -0.685 0.000 0.633 445 A CB -0.491 18.292 19.000 -0.360 0.000 0.819 445 A HN 0.437 nan 8.150 nan 0.000 0.448 446 L N -0.917 120.181 121.223 -0.209 0.000 2.599 446 L HA 0.205 4.545 4.340 -0.001 0.000 0.230 446 L C 1.794 178.600 176.870 -0.106 0.000 1.141 446 L CA 1.109 55.875 54.840 -0.124 0.000 0.877 446 L CB -0.915 41.088 42.059 -0.094 0.000 1.009 446 L HN 0.694 nan 8.230 nan 0.000 0.447 447 G N -0.689 108.033 108.800 -0.129 0.000 2.166 447 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.260 447 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.260 447 G C 0.288 175.149 174.900 -0.066 0.000 0.986 447 G CA 0.228 45.278 45.100 -0.083 0.000 0.683 447 G HN 0.185 nan 8.290 nan 0.000 0.527 448 L N 0.374 121.543 121.223 -0.089 0.000 2.513 448 L HA 0.447 4.787 4.340 -0.001 0.000 0.272 448 L C 0.768 177.607 176.870 -0.053 0.000 1.187 448 L CA 0.789 55.585 54.840 -0.074 0.000 0.895 448 L CB 0.774 42.764 42.059 -0.116 0.000 1.147 448 L HN 0.446 nan 8.230 nan 0.000 0.483 449 K N 0.000 120.386 120.400 -0.024 0.000 2.780 449 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 449 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 449 K CB 0.000 32.502 32.500 0.004 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543