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 3kdn_1_C DATA FIRST_RESID 8 DATA SEQUENCE IYDYYVDKGY EPSKKRDIIA VFRVTPAEGY TIEQAAGAVA AESSTGTWTT DATA SEQUENCE LYPWYEQERW ADLSAKAYDF HDMGDGSWIV RIAYPFHAFE EANLPGLLAS DATA SEQUENCE IAGNIFGMKR VKGLRLEDLY FPEKLIREFD GPAFGIEGVR KMLEIKDRPI DATA SEQUENCE YGVVPKPKVG YSPEEFEKLA YDLLSNGADY MXDDENLTSP WYNRFEERAE DATA SEQUENCE IMAKIIDKVE NETGEKKTWF ANITADLLEM EQRLEVLADL GLKHAMVDVV DATA SEQUENCE ITGWGALRYI RDLAADYGLA IHGHRAMHAA FTRNPYHGIS MFVLAKLYRL DATA SEQUENCE IGIDQLHVGT AGAGKLEGER DITIQNARIL RESHYKPDEN DVFHLEQKFY DATA SEQUENCE SIKAAFPTSS GGLHPGNIQP VIEALGTDIV LQLGGGTLGH PDGPAAGARA DATA SEQUENCE VRQAIDAIMQ GIPLDEYAKT HKELARALEK WGHVTPV 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.355 176.117 0.397 0.000 1.063 8 I CA 0.000 61.376 61.300 0.126 0.000 1.566 8 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 9 Y N 2.329 122.799 120.300 0.284 0.000 2.274 9 Y HA -0.009 4.541 4.550 0.001 0.000 0.290 9 Y C 2.738 178.849 175.900 0.350 0.000 1.145 9 Y CA 1.697 59.980 58.100 0.304 0.000 1.203 9 Y CB -1.729 36.824 38.460 0.155 0.000 0.984 9 Y HN 0.544 nan 8.280 nan 0.000 0.533 10 D N -1.291 119.349 120.400 0.401 0.000 2.264 10 D HA -0.239 4.402 4.640 0.001 0.000 0.208 10 D C 1.850 178.287 176.300 0.230 0.000 0.966 10 D CA 0.965 55.122 54.000 0.262 0.000 0.864 10 D CB -1.147 39.756 40.800 0.172 0.000 0.933 10 D HN 0.511 nan 8.370 nan 0.000 0.499 11 Y N -0.364 120.025 120.300 0.148 0.000 2.315 11 Y HA -0.144 4.407 4.550 0.001 0.000 0.288 11 Y C 1.363 177.162 175.900 -0.169 0.000 1.154 11 Y CA 1.473 59.545 58.100 -0.046 0.000 1.229 11 Y CB -0.201 38.178 38.460 -0.136 0.000 0.980 11 Y HN 0.371 nan 8.280 nan 0.000 0.540 12 Y N -1.017 119.327 120.300 0.073 0.000 2.466 12 Y HA 0.213 4.764 4.550 0.001 0.000 0.272 12 Y C 0.345 176.207 175.900 -0.064 0.000 1.169 12 Y CA -0.300 57.777 58.100 -0.038 0.000 1.285 12 Y CB 0.121 38.620 38.460 0.065 0.000 1.078 12 Y HN -0.243 nan 8.280 nan 0.000 0.523 13 V N 1.427 121.389 119.914 0.080 0.000 2.406 13 V HA 0.159 4.279 4.120 0.001 0.000 0.272 13 V C -0.519 175.583 176.094 0.013 0.000 1.043 13 V CA -0.349 62.014 62.300 0.106 0.000 0.915 13 V CB 1.322 33.209 31.823 0.108 0.000 0.988 13 V HN 0.081 nan 8.190 nan 0.000 0.466 14 D N 3.747 124.198 120.400 0.085 0.000 2.429 14 D HA 0.262 4.902 4.640 0.001 0.000 0.255 14 D C 0.766 177.188 176.300 0.205 0.000 1.257 14 D CA -0.455 53.583 54.000 0.062 0.000 0.890 14 D CB 1.086 41.866 40.800 -0.034 0.000 1.267 14 D HN 0.434 nan 8.370 nan 0.000 0.521 15 K N 0.357 120.857 120.400 0.166 0.000 2.442 15 K HA 0.059 4.380 4.320 0.001 0.000 0.198 15 K C 1.632 178.342 176.600 0.184 0.000 1.042 15 K CA 0.663 57.074 56.287 0.206 0.000 0.958 15 K CB 0.465 33.011 32.500 0.076 0.000 0.766 15 K HN 0.287 nan 8.250 nan 0.000 0.474 16 G N -0.034 108.852 108.800 0.144 0.000 3.042 16 G HA2 -0.118 3.843 3.960 0.001 0.000 0.212 16 G HA3 -0.118 3.843 3.960 0.001 0.000 0.212 16 G C -0.204 174.772 174.900 0.127 0.000 1.166 16 G CA -0.256 44.908 45.100 0.108 0.000 0.767 16 G HN 0.162 nan 8.290 nan 0.000 0.546 17 Y N 1.346 121.674 120.300 0.045 0.000 2.319 17 Y HA 0.493 5.044 4.550 0.001 0.000 0.328 17 Y C -0.254 175.588 175.900 -0.097 0.000 1.133 17 Y CA -1.219 56.860 58.100 -0.035 0.000 1.265 17 Y CB 1.186 39.609 38.460 -0.062 0.000 1.218 17 Y HN 0.030 nan 8.280 nan 0.000 0.508 18 E N 8.219 127.910 120.200 -0.849 0.000 2.145 18 E HA 0.415 4.766 4.350 0.001 0.000 0.270 18 E C -2.759 173.148 176.600 -1.155 0.000 0.906 18 E CA -2.851 53.111 56.400 -0.729 0.000 0.761 18 E CB 0.947 30.419 29.700 -0.380 0.000 1.116 18 E HN 0.352 nan 8.360 nan 0.000 0.408 19 P HA 0.070 nan 4.420 nan 0.000 0.274 19 P C -0.658 176.481 177.300 -0.268 0.000 1.231 19 P CA -0.433 62.354 63.100 -0.521 0.000 0.790 19 P CB 1.241 32.712 31.700 -0.383 0.000 0.951 20 S N 1.260 116.918 115.700 -0.070 0.000 2.452 20 S HA 0.153 4.624 4.470 0.001 0.000 0.284 20 S C 1.159 175.808 174.600 0.082 0.000 1.171 20 S CA -0.592 57.612 58.200 0.008 0.000 1.064 20 S CB 0.059 63.306 63.200 0.079 0.000 0.967 20 S HN 0.257 nan 8.310 nan 0.000 0.484 21 K N 2.961 123.393 120.400 0.054 0.000 2.209 21 K HA -0.029 4.291 4.320 0.001 0.000 0.204 21 K C 1.331 178.075 176.600 0.241 0.000 1.048 21 K CA 1.034 57.393 56.287 0.120 0.000 0.940 21 K CB 0.060 32.604 32.500 0.072 0.000 0.729 21 K HN 0.454 nan 8.250 nan 0.000 0.451 22 K N 0.023 120.515 120.400 0.153 0.000 2.356 22 K HA 0.065 4.386 4.320 0.001 0.000 0.195 22 K C 1.500 178.163 176.600 0.104 0.000 1.037 22 K CA 0.657 57.006 56.287 0.104 0.000 1.014 22 K CB 0.459 32.986 32.500 0.046 0.000 0.815 22 K HN 0.141 nan 8.250 nan 0.000 0.507 23 R N 0.069 120.695 120.500 0.210 0.000 2.394 23 R HA 0.144 4.484 4.340 0.001 0.000 0.220 23 R C -0.377 176.200 176.300 0.462 0.000 0.887 23 R CA -0.051 56.270 56.100 0.368 0.000 1.034 23 R CB 0.782 31.291 30.300 0.349 0.000 1.179 23 R HN -0.021 nan 8.270 nan 0.000 0.561 24 D N 0.932 121.558 120.400 0.377 0.000 2.278 24 D HA 0.296 4.937 4.640 0.001 0.000 0.245 24 D C -0.363 176.223 176.300 0.476 0.000 1.052 24 D CA -0.421 53.820 54.000 0.402 0.000 0.834 24 D CB 1.909 42.904 40.800 0.326 0.000 1.194 24 D HN -0.078 nan 8.370 nan 0.000 0.481 25 I N 2.318 123.177 120.570 0.481 0.000 2.529 25 I HA 0.206 4.377 4.170 0.001 0.000 0.284 25 I C 0.264 176.715 176.117 0.558 0.000 1.082 25 I CA -0.112 61.482 61.300 0.490 0.000 1.406 25 I CB 0.668 38.889 38.000 0.368 0.000 1.405 25 I HN 0.120 nan 8.210 nan 0.000 0.548 26 I N 5.948 126.837 120.570 0.530 0.000 2.418 26 I HA 0.493 4.664 4.170 0.001 0.000 0.287 26 I C -0.075 176.220 176.117 0.298 0.000 1.008 26 I CA -0.519 61.050 61.300 0.449 0.000 1.104 26 I CB 1.722 39.942 38.000 0.366 0.000 1.264 26 I HN 0.578 nan 8.210 nan 0.000 0.438 27 A N 6.537 129.536 122.820 0.298 0.000 2.274 27 A HA 0.727 5.048 4.320 0.001 0.000 0.309 27 A C -0.463 177.027 177.584 -0.157 0.000 1.226 27 A CA -0.470 51.551 52.037 -0.027 0.000 0.853 27 A CB 0.878 19.857 19.000 -0.035 0.000 1.146 27 A HN 0.468 nan 8.150 nan 0.000 0.518 28 V N 3.320 123.053 119.914 -0.301 0.000 2.350 28 V HA 0.435 4.556 4.120 0.001 0.000 0.276 28 V C -0.892 174.991 176.094 -0.353 0.000 1.028 28 V CA -0.060 62.109 62.300 -0.219 0.000 0.860 28 V CB 0.222 31.979 31.823 -0.111 0.000 0.990 28 V HN 0.687 nan 8.190 nan 0.000 0.453 29 F N 3.256 123.212 119.950 0.011 0.000 2.495 29 F HA 0.594 5.121 4.527 0.001 0.000 0.327 29 F C 0.463 176.304 175.800 0.068 0.000 1.103 29 F CA -0.830 57.191 58.000 0.035 0.000 0.949 29 F CB 1.782 40.781 39.000 -0.002 0.000 1.142 29 F HN 0.302 nan 8.300 nan 0.000 0.457 30 R N 2.544 123.234 120.500 0.317 0.000 2.205 30 R HA 0.592 4.932 4.340 0.001 0.000 0.342 30 R C -1.643 174.843 176.300 0.309 0.000 1.058 30 R CA -0.232 56.042 56.100 0.291 0.000 0.904 30 R CB 0.429 30.888 30.300 0.265 0.000 1.089 30 R HN 0.539 nan 8.270 nan 0.000 0.471 31 V N 4.051 124.139 119.914 0.290 0.000 2.398 31 V HA 0.304 4.425 4.120 0.001 0.000 0.286 31 V C -0.127 176.139 176.094 0.287 0.000 1.026 31 V CA -0.574 61.865 62.300 0.232 0.000 0.868 31 V CB 1.947 33.848 31.823 0.130 0.000 0.982 31 V HN 0.743 nan 8.190 nan 0.000 0.443 32 T N 7.440 122.141 114.554 0.245 0.000 2.874 32 T HA 0.368 4.718 4.350 0.001 0.000 0.321 32 T C -2.636 172.158 174.700 0.158 0.000 1.075 32 T CA -1.244 60.994 62.100 0.230 0.000 0.966 32 T CB 1.369 70.357 68.868 0.199 0.000 1.001 32 T HN 0.395 nan 8.240 nan 0.000 0.476 33 P HA 0.236 nan 4.420 nan 0.000 0.266 33 P C -0.357 177.019 177.300 0.128 0.000 1.195 33 P CA -0.326 62.844 63.100 0.117 0.000 0.768 33 P CB 0.400 32.181 31.700 0.134 0.000 0.838 34 A N 2.426 125.313 122.820 0.111 0.000 2.445 34 A HA 0.099 4.419 4.320 0.001 0.000 0.242 34 A C 0.483 178.218 177.584 0.252 0.000 1.075 34 A CA -0.034 52.094 52.037 0.151 0.000 0.777 34 A CB -0.387 18.675 19.000 0.104 0.000 1.013 34 A HN 0.498 nan 8.150 nan 0.000 0.493 35 E N 0.367 120.670 120.200 0.172 0.000 2.529 35 E HA 0.324 4.675 4.350 0.001 0.000 0.259 35 E C 1.289 177.961 176.600 0.120 0.000 0.966 35 E CA 1.886 58.361 56.400 0.126 0.000 0.937 35 E CB -0.025 29.722 29.700 0.078 0.000 0.923 35 E HN 1.550 nan 8.360 nan 0.000 0.468 36 G N 2.892 111.711 108.800 0.030 0.000 2.175 36 G HA2 -0.281 3.679 3.960 0.001 0.000 0.244 36 G HA3 -0.281 3.679 3.960 0.001 0.000 0.244 36 G C -0.433 174.282 174.900 -0.310 0.000 0.982 36 G CA 0.185 45.201 45.100 -0.140 0.000 0.641 36 G HN 0.441 nan 8.290 nan 0.000 0.527 37 Y N 1.659 121.976 120.300 0.029 0.000 2.377 37 Y HA 0.579 5.130 4.550 0.001 0.000 0.339 37 Y C 1.153 177.054 175.900 0.002 0.000 1.011 37 Y CA -0.090 58.023 58.100 0.021 0.000 1.093 37 Y CB 1.691 40.167 38.460 0.027 0.000 1.201 37 Y HN 0.275 nan 8.280 nan 0.000 0.455 38 T N -0.555 114.066 114.554 0.112 0.000 2.868 38 T HA 0.101 4.452 4.350 0.001 0.000 0.292 38 T C 1.094 175.762 174.700 -0.053 0.000 1.028 38 T CA -0.539 61.562 62.100 0.001 0.000 1.059 38 T CB 0.876 69.716 68.868 -0.047 0.000 0.991 38 T HN 0.635 nan 8.240 nan 0.000 0.531 39 I N 0.928 121.345 120.570 -0.254 0.000 2.286 39 I HA -0.070 4.101 4.170 0.001 0.000 0.248 39 I C 2.143 178.174 176.117 -0.143 0.000 1.115 39 I CA 1.542 62.617 61.300 -0.374 0.000 1.392 39 I CB -0.781 36.531 38.000 -1.146 0.000 1.065 39 I HN 0.799 nan 8.210 nan 0.000 0.418 40 E N 0.180 120.265 120.200 -0.191 0.000 2.077 40 E HA -0.247 4.103 4.350 0.001 0.000 0.193 40 E C 2.222 178.840 176.600 0.030 0.000 0.989 40 E CA 1.496 57.842 56.400 -0.091 0.000 0.800 40 E CB -0.301 29.276 29.700 -0.205 0.000 0.746 40 E HN 0.615 nan 8.360 nan 0.000 0.452 41 Q N -0.221 119.605 119.800 0.043 0.000 2.084 41 Q HA -0.103 4.237 4.340 0.001 0.000 0.202 41 Q C 2.201 178.232 176.000 0.051 0.000 0.978 41 Q CA 1.397 57.272 55.803 0.121 0.000 0.844 41 Q CB -0.175 28.706 28.738 0.238 0.000 0.898 41 Q HN 0.313 nan 8.270 nan 0.000 0.426 42 A N 1.022 123.845 122.820 0.004 0.000 1.872 42 A HA -0.045 4.276 4.320 0.001 0.000 0.214 42 A C 2.308 179.823 177.584 -0.116 0.000 1.187 42 A CA 1.397 53.385 52.037 -0.082 0.000 0.614 42 A CB -0.827 18.142 19.000 -0.052 0.000 0.826 42 A HN 0.379 nan 8.150 nan 0.000 0.442 43 A N -0.285 122.513 122.820 -0.037 0.000 1.883 43 A HA 0.068 4.389 4.320 0.001 0.000 0.217 43 A C 2.448 180.001 177.584 -0.053 0.000 1.186 43 A CA 2.088 54.100 52.037 -0.042 0.000 0.624 43 A CB -1.538 17.525 19.000 0.105 0.000 0.822 43 A HN 0.794 nan 8.150 nan 0.000 0.444 44 G N -0.491 108.325 108.800 0.026 0.000 2.469 44 G HA2 -0.082 3.878 3.960 0.001 0.000 0.219 44 G HA3 -0.082 3.878 3.960 0.001 0.000 0.219 44 G C 1.749 176.548 174.900 -0.168 0.000 1.150 44 G CA 1.725 46.863 45.100 0.064 0.000 0.763 44 G HN 0.870 nan 8.290 nan 0.000 0.561 45 A N -0.078 122.496 122.820 -0.410 0.000 1.898 45 A HA 0.119 4.439 4.320 0.001 0.000 0.216 45 A C 2.627 179.826 177.584 -0.642 0.000 1.181 45 A CA 1.812 53.255 52.037 -0.989 0.000 0.620 45 A CB -0.592 17.878 19.000 -0.885 0.000 0.819 45 A HN 0.270 nan 8.150 nan 0.000 0.442 46 V N -0.039 119.614 119.914 -0.435 0.000 2.295 46 V HA -0.260 3.860 4.120 0.001 0.000 0.246 46 V C 3.076 178.979 176.094 -0.318 0.000 1.049 46 V CA 2.009 64.059 62.300 -0.416 0.000 1.024 46 V CB -1.310 30.213 31.823 -0.500 0.000 0.648 46 V HN 0.611 nan 8.190 nan 0.000 0.447 47 A N -0.065 122.605 122.820 -0.249 0.000 1.908 47 A HA -0.142 4.179 4.320 0.001 0.000 0.218 47 A C 2.414 179.789 177.584 -0.347 0.000 1.181 47 A CA 2.288 54.216 52.037 -0.182 0.000 0.627 47 A CB -0.810 18.148 19.000 -0.069 0.000 0.818 47 A HN 0.580 nan 8.150 nan 0.000 0.445 48 A N -0.518 121.915 122.820 -0.644 0.000 1.873 48 A HA -0.116 4.204 4.320 0.001 0.000 0.215 48 A C 1.884 179.230 177.584 -0.396 0.000 1.186 48 A CA 1.548 52.972 52.037 -1.020 0.000 0.616 48 A CB -0.403 18.141 19.000 -0.760 0.000 0.823 48 A HN 0.449 nan 8.150 nan 0.000 0.442 49 E N 0.456 120.492 120.200 -0.274 0.000 2.427 49 E HA -0.065 4.285 4.350 0.001 0.000 0.196 49 E C 1.804 178.362 176.600 -0.070 0.000 1.028 49 E CA 1.066 57.395 56.400 -0.117 0.000 0.864 49 E CB -0.179 29.444 29.700 -0.129 0.000 0.813 49 E HN 0.729 nan 8.360 nan 0.000 0.514 50 S N -0.713 114.952 115.700 -0.058 0.000 2.556 50 S HA 0.100 4.571 4.470 0.001 0.000 0.216 50 S C 1.473 176.189 174.600 0.193 0.000 0.970 50 S CA 0.384 58.627 58.200 0.072 0.000 0.912 50 S CB 0.261 63.546 63.200 0.142 0.000 0.790 50 S HN 0.166 nan 8.310 nan 0.000 0.504 51 S N 1.702 117.460 115.700 0.097 0.000 3.669 51 S HA 0.206 4.676 4.470 0.001 0.000 0.171 51 S C 1.286 175.915 174.600 0.047 0.000 0.855 51 S CA 0.590 58.853 58.200 0.104 0.000 1.037 51 S CB -0.154 63.118 63.200 0.120 0.000 1.477 51 S HN 0.519 nan 8.310 nan 0.000 0.854 52 T N -0.870 113.734 114.554 0.083 0.000 3.043 52 T HA 0.517 4.867 4.350 0.001 0.000 0.272 52 T C 0.723 175.607 174.700 0.306 0.000 0.990 52 T CA 0.286 62.495 62.100 0.183 0.000 0.897 52 T CB 0.162 69.139 68.868 0.183 0.000 1.111 52 T HN 0.755 nan 8.240 nan 0.000 0.529 53 G N 0.035 108.940 108.800 0.175 0.000 2.491 53 G HA2 0.592 4.553 3.960 0.001 0.000 0.327 53 G HA3 0.592 4.553 3.960 0.001 0.000 0.327 53 G C -0.965 174.038 174.900 0.170 0.000 1.189 53 G CA -0.393 44.843 45.100 0.226 0.000 0.956 53 G HN 0.276 nan 8.290 nan 0.000 0.491 54 T N -1.354 113.305 114.554 0.176 0.000 2.669 54 T HA 0.413 4.763 4.350 0.001 0.000 0.283 54 T C 0.490 175.227 174.700 0.062 0.000 1.019 54 T CA -0.417 61.791 62.100 0.180 0.000 1.039 54 T CB 0.814 69.736 68.868 0.090 0.000 1.374 54 T HN 0.675 nan 8.240 nan 0.000 0.523 55 W N 0.653 121.940 121.300 -0.022 0.000 2.678 55 W HA 0.271 4.931 4.660 0.001 0.000 0.256 55 W C 0.413 176.780 176.519 -0.253 0.000 1.280 55 W CA 0.518 57.735 57.345 -0.214 0.000 1.345 55 W CB -1.096 28.350 29.460 -0.024 0.000 1.118 55 W HN 0.532 nan 8.180 nan 0.000 0.629 56 T N 1.544 115.540 114.554 -0.930 0.000 2.916 56 T HA 0.374 4.724 4.350 0.001 0.000 0.292 56 T C 0.070 174.491 174.700 -0.465 0.000 1.064 56 T CA -0.080 61.518 62.100 -0.836 0.000 1.011 56 T CB 1.664 69.706 68.868 -1.378 0.000 1.152 56 T HN 0.016 nan 8.240 nan 0.000 0.510 57 T N 1.943 116.306 114.554 -0.317 0.000 2.918 57 T HA 0.567 4.917 4.350 0.001 0.000 0.302 57 T C -0.004 174.591 174.700 -0.175 0.000 1.045 57 T CA -0.539 61.441 62.100 -0.200 0.000 1.114 57 T CB -0.023 68.761 68.868 -0.140 0.000 0.965 57 T HN 0.446 nan 8.240 nan 0.000 0.540 58 L N 1.601 122.754 121.223 -0.116 0.000 2.333 58 L HA 0.474 4.815 4.340 0.001 0.000 0.269 58 L C -0.205 176.711 176.870 0.076 0.000 1.010 58 L CA -1.611 53.228 54.840 -0.003 0.000 0.818 58 L CB 1.365 43.451 42.059 0.045 0.000 1.306 58 L HN 0.658 nan 8.230 nan 0.000 0.430 59 Y N 3.524 123.857 120.300 0.055 0.000 2.497 59 Y HA 0.128 4.679 4.550 0.001 0.000 0.334 59 Y C -1.841 174.128 175.900 0.115 0.000 1.199 59 Y CA -1.511 56.628 58.100 0.064 0.000 1.425 59 Y CB 0.658 39.165 38.460 0.078 0.000 1.291 59 Y HN 0.244 nan 8.280 nan 0.000 0.562 60 P HA 0.015 nan 4.420 nan 0.000 0.266 60 P C -0.235 176.819 177.300 -0.411 0.000 1.586 60 P CA 0.144 62.869 63.100 -0.626 0.000 1.088 60 P CB -0.411 30.904 31.700 -0.643 0.000 1.584 61 W N 3.867 124.991 121.300 -0.294 0.000 2.870 61 W HA 0.176 4.837 4.660 0.001 0.000 0.358 61 W C -0.952 175.555 176.519 -0.020 0.000 1.043 61 W CA -0.584 56.732 57.345 -0.048 0.000 1.692 61 W CB -0.772 28.782 29.460 0.157 0.000 1.100 61 W HN 0.116 nan 8.180 nan 0.000 0.557 62 Y N -0.400 119.509 120.300 -0.652 0.000 2.602 62 Y HA 0.622 5.173 4.550 0.001 0.000 0.342 62 Y C -0.015 175.664 175.900 -0.369 0.000 1.029 62 Y CA -2.213 55.483 58.100 -0.673 0.000 1.080 62 Y CB 0.408 38.214 38.460 -1.090 0.000 1.284 62 Y HN -0.089 nan 8.280 nan 0.000 0.485 63 E N 1.726 121.855 120.200 -0.118 0.000 2.328 63 E HA -0.068 4.282 4.350 0.001 0.000 0.265 63 E C 0.492 177.101 176.600 0.015 0.000 1.057 63 E CA 0.007 56.355 56.400 -0.086 0.000 0.916 63 E CB 1.025 30.710 29.700 -0.025 0.000 0.993 63 E HN 0.841 nan 8.360 nan 0.000 0.446 64 Q N 3.800 123.539 119.800 -0.101 0.000 2.124 64 Q HA -0.238 4.102 4.340 0.001 0.000 0.202 64 Q C 2.098 178.213 176.000 0.192 0.000 0.977 64 Q CA 2.598 58.418 55.803 0.028 0.000 0.850 64 Q CB -0.090 28.587 28.738 -0.101 0.000 0.901 64 Q HN 0.750 nan 8.270 nan 0.000 0.429 65 E N 0.683 120.933 120.200 0.084 0.000 2.077 65 E HA -0.218 4.133 4.350 0.001 0.000 0.193 65 E C 1.886 178.530 176.600 0.073 0.000 0.989 65 E CA 1.442 57.884 56.400 0.070 0.000 0.800 65 E CB -0.691 29.025 29.700 0.027 0.000 0.746 65 E HN 0.463 nan 8.360 nan 0.000 0.452 66 R N -1.503 119.045 120.500 0.080 0.000 2.075 66 R HA -0.111 4.230 4.340 0.001 0.000 0.232 66 R C 2.331 178.661 176.300 0.050 0.000 1.126 66 R CA 1.739 57.868 56.100 0.048 0.000 0.963 66 R CB -0.496 29.825 30.300 0.036 0.000 0.858 66 R HN 0.666 nan 8.270 nan 0.000 0.435 67 W N 1.040 122.308 121.300 -0.054 0.000 2.355 67 W HA -0.170 4.490 4.660 0.001 0.000 0.309 67 W C 1.940 178.413 176.519 -0.077 0.000 1.206 67 W CA 2.105 59.392 57.345 -0.096 0.000 1.284 67 W CB -0.424 28.991 29.460 -0.075 0.000 1.145 67 W HN 0.174 nan 8.180 nan 0.000 0.502 68 A N -0.015 122.686 122.820 -0.198 0.000 1.898 68 A HA -0.233 4.087 4.320 0.001 0.000 0.216 68 A C 1.708 179.103 177.584 -0.315 0.000 1.181 68 A CA 2.162 53.930 52.037 -0.448 0.000 0.620 68 A CB -1.300 17.662 19.000 -0.063 0.000 0.819 68 A HN 0.421 nan 8.150 nan 0.000 0.442 69 D N -0.336 119.962 120.400 -0.171 0.000 2.178 69 D HA -0.093 4.547 4.640 0.001 0.000 0.201 69 D C 1.496 177.663 176.300 -0.222 0.000 0.980 69 D CA 1.025 54.950 54.000 -0.125 0.000 0.842 69 D CB -0.127 40.657 40.800 -0.026 0.000 0.948 69 D HN 0.427 nan 8.370 nan 0.000 0.472 70 L N -0.265 120.771 121.223 -0.312 0.000 2.607 70 L HA 0.224 4.564 4.340 0.001 0.000 0.228 70 L C 0.469 177.129 176.870 -0.350 0.000 1.123 70 L CA -0.185 54.423 54.840 -0.388 0.000 0.890 70 L CB 0.240 42.079 42.059 -0.366 0.000 1.103 70 L HN -0.136 nan 8.230 nan 0.000 0.468 71 S N 0.882 116.347 115.700 -0.391 0.000 2.565 71 S HA 0.525 4.995 4.470 0.001 0.000 0.274 71 S C 0.472 174.949 174.600 -0.206 0.000 1.309 71 S CA -0.629 57.398 58.200 -0.288 0.000 1.043 71 S CB 1.593 64.502 63.200 -0.486 0.000 0.939 71 S HN 0.267 nan 8.310 nan 0.000 0.504 72 A N 3.382 126.144 122.820 -0.096 0.000 2.313 72 A HA 0.524 4.844 4.320 0.001 0.000 0.261 72 A C -0.095 177.362 177.584 -0.211 0.000 1.090 72 A CA -0.442 51.416 52.037 -0.298 0.000 0.807 72 A CB 0.337 18.955 19.000 -0.637 0.000 1.055 72 A HN 0.775 nan 8.150 nan 0.000 0.492 73 K N 0.711 120.933 120.400 -0.296 0.000 2.507 73 K HA 0.518 4.839 4.320 0.001 0.000 0.252 73 K C -0.805 175.799 176.600 0.007 0.000 0.943 73 K CA -0.392 55.790 56.287 -0.176 0.000 0.808 73 K CB 2.138 34.419 32.500 -0.364 0.000 1.142 73 K HN 0.738 nan 8.250 nan 0.000 0.426 74 A N 3.293 126.139 122.820 0.043 0.000 2.410 74 A HA 0.186 4.506 4.320 0.001 0.000 0.292 74 A C 0.088 177.777 177.584 0.176 0.000 1.232 74 A CA -0.086 51.965 52.037 0.023 0.000 0.893 74 A CB -0.605 18.398 19.000 0.005 0.000 1.131 74 A HN 0.938 nan 8.150 nan 0.000 0.530 75 Y N 0.213 120.547 120.300 0.057 0.000 2.430 75 Y HA 0.487 5.038 4.550 0.001 0.000 0.254 75 Y C 0.035 176.068 175.900 0.221 0.000 1.088 75 Y CA -0.322 57.896 58.100 0.196 0.000 1.267 75 Y CB 0.295 38.896 38.460 0.236 0.000 1.204 75 Y HN 0.457 nan 8.280 nan 0.000 0.515 76 D N 0.507 120.567 120.400 -0.567 0.000 2.629 76 D HA 0.443 5.084 4.640 0.001 0.000 0.250 76 D C -1.835 174.274 176.300 -0.318 0.000 1.126 76 D CA -0.346 53.480 54.000 -0.289 0.000 0.852 76 D CB 1.227 41.735 40.800 -0.486 0.000 1.335 76 D HN 0.068 nan 8.370 nan 0.000 0.518 77 F N 2.164 122.135 119.950 0.034 0.000 2.518 77 F HA 0.362 4.889 4.527 0.001 0.000 0.323 77 F C -0.471 175.528 175.800 0.332 0.000 1.129 77 F CA -1.012 57.095 58.000 0.179 0.000 0.920 77 F CB 1.862 40.934 39.000 0.119 0.000 1.160 77 F HN 0.370 nan 8.300 nan 0.000 0.440 78 H N 1.838 121.148 119.070 0.400 0.000 2.823 78 H HA 0.257 4.813 4.556 0.001 0.000 0.332 78 H C -1.267 174.065 175.328 0.007 0.000 0.980 78 H CA -0.810 55.349 56.048 0.185 0.000 1.286 78 H CB 1.137 30.901 29.762 0.002 0.000 1.541 78 H HN 0.497 nan 8.280 nan 0.000 0.521 79 D N 5.012 124.870 120.400 -0.902 0.000 2.371 79 D HA -0.016 4.625 4.640 0.001 0.000 0.256 79 D C 0.763 176.416 176.300 -1.079 0.000 1.193 79 D CA -0.110 52.990 54.000 -1.500 0.000 0.881 79 D CB 0.864 40.798 40.800 -1.444 0.000 1.143 79 D HN 0.605 nan 8.370 nan 0.000 0.473 80 M N 2.280 121.456 119.600 -0.708 0.000 2.541 80 M HA 0.129 4.609 4.480 0.001 0.000 0.252 80 M C 1.511 177.662 176.300 -0.248 0.000 1.125 80 M CA 0.604 55.714 55.300 -0.316 0.000 1.091 80 M CB -0.621 31.936 32.600 -0.072 0.000 1.420 80 M HN 0.727 nan 8.290 nan 0.000 0.486 81 G N 1.817 110.406 108.800 -0.352 0.000 2.157 81 G HA2 -0.232 3.729 3.960 0.001 0.000 0.248 81 G HA3 -0.232 3.729 3.960 0.001 0.000 0.248 81 G C 0.075 174.912 174.900 -0.105 0.000 0.979 81 G CA 0.658 45.627 45.100 -0.220 0.000 0.650 81 G HN 0.570 nan 8.290 nan 0.000 0.529 82 D N -1.532 118.827 120.400 -0.069 0.000 2.540 82 D HA 0.439 5.079 4.640 0.001 0.000 0.229 82 D C 1.584 177.897 176.300 0.022 0.000 1.250 82 D CA 0.628 54.635 54.000 0.012 0.000 0.817 82 D CB -0.270 40.590 40.800 0.099 0.000 1.060 82 D HN 1.488 nan 8.370 nan 0.000 0.508 83 G N 0.192 109.003 108.800 0.019 0.000 2.195 83 G HA2 -0.207 3.753 3.960 0.001 0.000 0.224 83 G HA3 -0.207 3.753 3.960 0.001 0.000 0.224 83 G C 0.314 175.338 174.900 0.206 0.000 0.990 83 G CA 0.235 45.397 45.100 0.103 0.000 0.639 83 G HN 0.937 nan 8.290 nan 0.000 0.514 84 S N -1.075 114.729 115.700 0.174 0.000 2.664 84 S HA 0.864 5.334 4.470 0.001 0.000 0.304 84 S C -0.932 173.782 174.600 0.190 0.000 1.099 84 S CA -0.670 57.717 58.200 0.312 0.000 1.003 84 S CB 2.130 65.560 63.200 0.384 0.000 1.092 84 S HN 0.689 nan 8.310 nan 0.000 0.525 85 W N 0.175 121.556 121.300 0.134 0.000 3.022 85 W HA 0.546 5.207 4.660 0.001 0.000 0.335 85 W C -0.988 175.591 176.519 0.101 0.000 1.133 85 W CA -0.969 56.437 57.345 0.102 0.000 1.219 85 W CB 1.250 30.780 29.460 0.118 0.000 1.409 85 W HN 0.476 nan 8.180 nan 0.000 0.507 86 I N 3.794 124.543 120.570 0.299 0.000 2.352 86 I HA 0.271 4.441 4.170 0.001 0.000 0.290 86 I C -0.153 176.019 176.117 0.091 0.000 1.036 86 I CA -0.812 60.585 61.300 0.163 0.000 1.336 86 I CB 0.034 38.050 38.000 0.027 0.000 1.407 86 I HN 0.062 nan 8.210 nan 0.000 0.497 87 V N 7.805 127.719 119.914 -0.000 0.000 2.487 87 V HA 0.457 4.578 4.120 0.001 0.000 0.298 87 V C 0.243 176.217 176.094 -0.199 0.000 1.028 87 V CA -0.893 61.257 62.300 -0.251 0.000 0.860 87 V CB 2.117 33.754 31.823 -0.310 0.000 0.991 87 V HN 0.635 nan 8.190 nan 0.000 0.427 88 R N 4.723 124.978 120.500 -0.410 0.000 2.346 88 R HA 0.741 5.081 4.340 0.001 0.000 0.311 88 R C -1.062 175.046 176.300 -0.321 0.000 0.983 88 R CA -0.458 55.426 56.100 -0.360 0.000 0.880 88 R CB 1.680 31.636 30.300 -0.574 0.000 1.100 88 R HN 0.600 nan 8.270 nan 0.000 0.453 89 I N 1.750 122.369 120.570 0.082 0.000 2.498 89 I HA 0.427 4.598 4.170 0.001 0.000 0.290 89 I C -0.370 175.905 176.117 0.262 0.000 1.032 89 I CA -0.944 60.450 61.300 0.156 0.000 1.073 89 I CB 2.160 40.245 38.000 0.143 0.000 1.251 89 I HN 0.608 nan 8.210 nan 0.000 0.426 90 A N 6.410 129.328 122.820 0.163 0.000 2.304 90 A HA 0.783 5.103 4.320 0.001 0.000 0.323 90 A C -1.491 176.021 177.584 -0.120 0.000 1.195 90 A CA -0.276 51.862 52.037 0.168 0.000 0.826 90 A CB 0.481 19.585 19.000 0.173 0.000 1.184 90 A HN 0.636 nan 8.150 nan 0.000 0.496 91 Y N 2.830 123.267 120.300 0.228 0.000 2.376 91 Y HA 0.461 5.011 4.550 0.001 0.000 0.340 91 Y C -2.205 173.833 175.900 0.229 0.000 0.965 91 Y CA -2.529 55.699 58.100 0.213 0.000 1.078 91 Y CB 2.195 40.909 38.460 0.425 0.000 1.193 91 Y HN 0.507 nan 8.280 nan 0.000 0.452 92 P HA -0.008 nan 4.420 nan 0.000 0.276 92 P C 0.546 177.958 177.300 0.186 0.000 1.230 92 P CA -0.215 62.983 63.100 0.164 0.000 0.776 92 P CB 0.626 32.311 31.700 -0.025 0.000 0.888 93 F N 3.075 123.207 119.950 0.303 0.000 2.202 93 F HA -0.216 4.311 4.527 0.001 0.000 0.301 93 F C 1.866 177.817 175.800 0.252 0.000 1.082 93 F CA 1.409 59.585 58.000 0.292 0.000 1.313 93 F CB -1.669 37.429 39.000 0.163 0.000 1.024 93 F HN 0.417 nan 8.300 nan 0.000 0.495 94 H N -0.078 118.486 119.070 -0.843 0.000 2.543 94 H HA 0.463 5.019 4.556 0.001 0.000 0.269 94 H C 1.649 176.770 175.328 -0.345 0.000 1.005 94 H CA 0.470 56.163 56.048 -0.592 0.000 1.146 94 H CB -0.773 28.522 29.762 -0.779 0.000 1.353 94 H HN 0.431 nan 8.280 nan 0.000 0.595 95 A N 0.596 123.015 122.820 -0.668 0.000 2.067 95 A HA 0.154 4.475 4.320 0.001 0.000 0.217 95 A C 0.140 177.292 177.584 -0.721 0.000 1.156 95 A CA 0.064 51.632 52.037 -0.783 0.000 0.683 95 A CB -0.288 18.119 19.000 -0.989 0.000 0.808 95 A HN 0.198 nan 8.150 nan 0.000 0.455 96 F N -0.159 119.738 119.950 -0.089 0.000 2.480 96 F HA 0.418 4.946 4.527 0.001 0.000 0.329 96 F C 0.427 176.206 175.800 -0.036 0.000 1.091 96 F CA -1.332 56.634 58.000 -0.057 0.000 0.972 96 F CB 0.938 39.901 39.000 -0.062 0.000 1.150 96 F HN 0.149 nan 8.300 nan 0.000 0.467 97 E N 2.344 122.629 120.200 0.141 0.000 2.452 97 E HA -0.015 4.336 4.350 0.001 0.000 0.261 97 E C -0.490 176.144 176.600 0.056 0.000 0.987 97 E CA -0.288 56.155 56.400 0.072 0.000 0.926 97 E CB 0.487 30.213 29.700 0.043 0.000 0.934 97 E HN 0.599 nan 8.360 nan 0.000 0.452 98 E N 2.642 122.861 120.200 0.033 0.000 2.414 98 E HA 0.117 4.467 4.350 0.001 0.000 0.263 98 E C 0.167 176.717 176.600 -0.083 0.000 1.000 98 E CA 0.533 56.923 56.400 -0.016 0.000 0.914 98 E CB 0.570 30.264 29.700 -0.010 0.000 0.948 98 E HN 0.726 nan 8.360 nan 0.000 0.444 99 A N 3.848 126.563 122.820 -0.175 0.000 2.687 99 A HA -0.214 4.107 4.320 0.001 0.000 0.299 99 A C -0.027 177.455 177.584 -0.170 0.000 1.497 99 A CA 0.897 52.783 52.037 -0.251 0.000 0.751 99 A CB -1.623 17.250 19.000 -0.212 0.000 1.048 99 A HN 0.524 nan 8.150 nan 0.000 0.464 100 N N -0.348 118.267 118.700 -0.141 0.000 2.727 100 N HA 0.373 5.114 4.740 0.001 0.000 0.252 100 N C 0.351 175.813 175.510 -0.079 0.000 1.283 100 N CA -0.228 52.778 53.050 -0.074 0.000 0.782 100 N CB 0.633 39.104 38.487 -0.026 0.000 1.199 100 N HN 0.383 nan 8.380 nan 0.000 0.520 101 L N 4.708 125.896 121.223 -0.058 0.000 2.027 101 L HA 0.252 4.593 4.340 0.001 0.000 0.206 101 L C -0.983 175.822 176.870 -0.109 0.000 1.074 101 L CA 1.937 56.747 54.840 -0.051 0.000 0.745 101 L CB -0.914 41.199 42.059 0.089 0.000 0.898 101 L HN 0.324 nan 8.230 nan 0.000 0.433 102 P HA -0.145 nan 4.420 nan 0.000 0.215 102 P C 1.617 178.890 177.300 -0.044 0.000 1.157 102 P CA 1.978 65.064 63.100 -0.023 0.000 0.874 102 P CB -0.425 31.319 31.700 0.074 0.000 0.790 103 G N -0.442 108.346 108.800 -0.019 0.000 2.432 103 G HA2 -0.232 3.729 3.960 0.001 0.000 0.219 103 G HA3 -0.232 3.729 3.960 0.001 0.000 0.219 103 G C 1.507 176.406 174.900 -0.002 0.000 1.135 103 G CA 0.453 45.559 45.100 0.009 0.000 0.767 103 G HN 0.292 nan 8.290 nan 0.000 0.550 104 L N -0.066 121.093 121.223 -0.106 0.000 2.072 104 L HA 0.181 4.521 4.340 0.001 0.000 0.205 104 L C 2.672 179.397 176.870 -0.242 0.000 1.079 104 L CA 0.770 55.440 54.840 -0.282 0.000 0.752 104 L CB -0.139 41.616 42.059 -0.507 0.000 0.906 104 L HN 0.153 nan 8.230 nan 0.000 0.436 105 L N 0.045 121.129 121.223 -0.232 0.000 2.131 105 L HA -0.180 4.161 4.340 0.001 0.000 0.210 105 L C 2.791 179.593 176.870 -0.112 0.000 1.092 105 L CA 0.978 55.674 54.840 -0.240 0.000 0.759 105 L CB -0.854 40.952 42.059 -0.423 0.000 0.903 105 L HN 0.378 nan 8.230 nan 0.000 0.435 106 A N -1.205 121.579 122.820 -0.061 0.000 2.019 106 A HA -0.161 4.160 4.320 0.001 0.000 0.219 106 A C 2.510 180.106 177.584 0.020 0.000 1.164 106 A CA 1.953 53.991 52.037 0.002 0.000 0.644 106 A CB -0.306 18.710 19.000 0.026 0.000 0.805 106 A HN 0.341 nan 8.150 nan 0.000 0.449 107 S N -0.814 114.898 115.700 0.021 0.000 2.355 107 S HA 0.125 4.596 4.470 0.001 0.000 0.216 107 S C 1.607 176.203 174.600 -0.006 0.000 1.037 107 S CA 1.000 59.235 58.200 0.058 0.000 0.955 107 S CB -0.233 63.097 63.200 0.218 0.000 0.877 107 S HN 0.521 nan 8.310 nan 0.000 0.488 108 I N 0.725 121.242 120.570 -0.088 0.000 3.603 108 I HA 0.193 4.363 4.170 0.001 0.000 0.297 108 I C 0.951 177.087 176.117 0.032 0.000 1.269 108 I CA 0.293 61.550 61.300 -0.070 0.000 1.361 108 I CB 0.191 38.040 38.000 -0.250 0.000 1.063 108 I HN 0.200 nan 8.210 nan 0.000 0.448 109 A N 0.435 123.259 122.820 0.007 0.000 2.663 109 A HA 0.651 4.972 4.320 0.001 0.000 0.273 109 A C 0.605 178.319 177.584 0.217 0.000 0.932 109 A CA -0.044 52.086 52.037 0.155 0.000 1.055 109 A CB -0.427 18.695 19.000 0.205 0.000 1.206 109 A HN 0.304 nan 8.150 nan 0.000 0.485 110 G N 0.125 108.956 108.800 0.052 0.000 3.345 110 G HA2 0.227 4.188 3.960 0.001 0.000 0.202 110 G HA3 0.227 4.188 3.960 0.001 0.000 0.202 110 G C 0.737 175.692 174.900 0.092 0.000 1.740 110 G CA 0.223 45.378 45.100 0.092 0.000 0.806 110 G HN 0.219 nan 8.290 nan 0.000 0.718 111 N N 1.242 119.963 118.700 0.035 0.000 2.205 111 N HA -0.130 4.611 4.740 0.001 0.000 0.186 111 N C 2.377 177.874 175.510 -0.020 0.000 1.015 111 N CA 1.341 54.410 53.050 0.032 0.000 0.862 111 N CB -0.494 38.007 38.487 0.022 0.000 0.986 111 N HN 0.605 nan 8.380 nan 0.000 0.429 112 I N -2.499 117.979 120.570 -0.154 0.000 2.399 112 I HA -0.225 3.946 4.170 0.001 0.000 0.254 112 I C 1.339 177.313 176.117 -0.238 0.000 1.146 112 I CA 1.344 62.473 61.300 -0.284 0.000 1.412 112 I CB -0.728 36.982 38.000 -0.484 0.000 1.076 112 I HN -0.188 nan 8.210 nan 0.000 0.432 113 F N 2.343 122.286 119.950 -0.012 0.000 2.365 113 F HA 0.055 4.582 4.527 0.001 0.000 0.300 113 F C 2.488 178.375 175.800 0.145 0.000 1.090 113 F CA 1.282 59.319 58.000 0.061 0.000 1.408 113 F CB -0.714 38.301 39.000 0.025 0.000 1.060 113 F HN 0.162 nan 8.300 nan 0.000 0.534 114 G N -0.940 107.987 108.800 0.211 0.000 3.088 114 G HA2 0.145 4.105 3.960 0.001 0.000 0.217 114 G HA3 0.145 4.105 3.960 0.001 0.000 0.217 114 G C 0.651 175.586 174.900 0.059 0.000 1.159 114 G CA -0.334 44.849 45.100 0.139 0.000 0.760 114 G HN 0.069 nan 8.290 nan 0.000 0.550 115 M N 0.816 120.427 119.600 0.018 0.000 2.238 115 M HA 0.143 4.623 4.480 0.001 0.000 0.350 115 M C 1.208 177.484 176.300 -0.040 0.000 1.321 115 M CA 0.212 55.490 55.300 -0.037 0.000 1.097 115 M CB 1.190 33.725 32.600 -0.107 0.000 1.713 115 M HN -0.002 nan 8.290 nan 0.000 0.455 116 K N 1.596 121.965 120.400 -0.052 0.000 2.147 116 K HA -0.157 4.164 4.320 0.001 0.000 0.205 116 K C 1.843 178.374 176.600 -0.114 0.000 1.049 116 K CA 1.232 57.486 56.287 -0.056 0.000 0.936 116 K CB -0.098 32.376 32.500 -0.044 0.000 0.722 116 K HN 0.533 nan 8.250 nan 0.000 0.446 117 R N 1.444 121.819 120.500 -0.209 0.000 2.285 117 R HA -0.054 4.286 4.340 0.001 0.000 0.213 117 R C 0.004 176.163 176.300 -0.236 0.000 1.068 117 R CA 0.534 56.388 56.100 -0.410 0.000 1.004 117 R CB 0.107 30.101 30.300 -0.510 0.000 0.873 117 R HN 0.048 nan 8.270 nan 0.000 0.467 118 V N -1.724 118.121 119.914 -0.115 0.000 2.513 118 V HA 0.318 4.438 4.120 0.001 0.000 0.299 118 V C 0.617 176.725 176.094 0.022 0.000 1.035 118 V CA -0.940 61.344 62.300 -0.026 0.000 0.889 118 V CB 1.947 33.766 31.823 -0.007 0.000 0.988 118 V HN -0.009 nan 8.190 nan 0.000 0.440 119 K N 2.857 123.289 120.400 0.054 0.000 2.243 119 K HA 0.377 4.698 4.320 0.001 0.000 0.201 119 K C 0.693 177.332 176.600 0.064 0.000 1.051 119 K CA 1.078 57.392 56.287 0.045 0.000 0.970 119 K CB 0.229 32.758 32.500 0.048 0.000 0.755 119 K HN 1.102 nan 8.250 nan 0.000 0.465 120 G N 0.614 109.513 108.800 0.165 0.000 2.732 120 G HA2 0.492 4.452 3.960 0.001 0.000 0.296 120 G HA3 0.492 4.452 3.960 0.001 0.000 0.296 120 G C -2.389 172.758 174.900 0.412 0.000 1.448 120 G CA -0.678 44.630 45.100 0.347 0.000 0.911 120 G HN 0.053 nan 8.290 nan 0.000 0.528 121 L N 0.933 122.509 121.223 0.590 0.000 2.541 121 L HA 0.774 5.115 4.340 0.001 0.000 0.266 121 L C -0.457 176.629 176.870 0.360 0.000 0.966 121 L CA -0.704 54.335 54.840 0.332 0.000 0.871 121 L CB 1.850 43.987 42.059 0.131 0.000 1.232 121 L HN 0.685 nan 8.230 nan 0.000 0.408 122 R N 4.487 125.217 120.500 0.383 0.000 2.393 122 R HA 0.623 4.963 4.340 0.001 0.000 0.315 122 R C -1.474 175.061 176.300 0.391 0.000 0.952 122 R CA -0.811 55.505 56.100 0.359 0.000 0.842 122 R CB 1.390 31.825 30.300 0.225 0.000 1.163 122 R HN 0.650 nan 8.270 nan 0.000 0.450 123 L N 4.794 126.253 121.223 0.395 0.000 2.407 123 L HA 0.173 4.513 4.340 0.001 0.000 0.282 123 L C 0.488 177.370 176.870 0.020 0.000 1.110 123 L CA 0.686 55.567 54.840 0.067 0.000 0.863 123 L CB 0.835 42.965 42.059 0.118 0.000 1.207 123 L HN 0.805 nan 8.230 nan 0.000 0.454 124 E N 2.297 122.464 120.200 -0.056 0.000 2.140 124 E HA 0.074 4.424 4.350 0.001 0.000 0.191 124 E C -0.155 176.463 176.600 0.029 0.000 0.973 124 E CA 0.481 56.877 56.400 -0.007 0.000 0.829 124 E CB 0.385 30.087 29.700 0.003 0.000 0.781 124 E HN 0.677 nan 8.360 nan 0.000 0.466 125 D N -0.890 119.491 120.400 -0.032 0.000 2.623 125 D HA 0.335 4.976 4.640 0.001 0.000 0.241 125 D C -1.952 174.309 176.300 -0.064 0.000 1.241 125 D CA -0.673 53.368 54.000 0.069 0.000 0.788 125 D CB 1.681 42.550 40.800 0.115 0.000 1.413 125 D HN -0.133 nan 8.370 nan 0.000 0.429 126 L N 3.374 124.552 121.223 -0.077 0.000 2.446 126 L HA 0.437 4.777 4.340 0.001 0.000 0.268 126 L C -1.815 174.917 176.870 -0.230 0.000 0.975 126 L CA -0.703 54.016 54.840 -0.202 0.000 0.848 126 L CB 1.115 42.937 42.059 -0.394 0.000 1.225 126 L HN 0.430 nan 8.230 nan 0.000 0.410 127 Y N 5.319 125.548 120.300 -0.119 0.000 2.327 127 Y HA 0.635 5.186 4.550 0.001 0.000 0.336 127 Y C -1.316 174.661 175.900 0.129 0.000 1.035 127 Y CA -0.343 57.730 58.100 -0.046 0.000 1.165 127 Y CB 0.697 39.198 38.460 0.068 0.000 1.181 127 Y HN 0.429 nan 8.280 nan 0.000 0.494 128 F N 7.957 127.426 119.950 -0.801 0.000 2.444 128 F HA 0.445 4.972 4.527 0.001 0.000 0.342 128 F C -2.127 173.095 175.800 -0.964 0.000 1.121 128 F CA -3.516 54.094 58.000 -0.650 0.000 0.997 128 F CB 1.199 39.986 39.000 -0.354 0.000 1.130 128 F HN 0.444 nan 8.300 nan 0.000 0.454 129 P HA 0.022 nan 4.420 nan 0.000 0.272 129 P C 0.759 177.959 177.300 -0.166 0.000 1.240 129 P CA -0.049 62.947 63.100 -0.174 0.000 0.791 129 P CB 1.090 32.799 31.700 0.015 0.000 0.978 130 E N 1.202 121.320 120.200 -0.136 0.000 2.147 130 E HA -0.272 4.079 4.350 0.001 0.000 0.199 130 E C 1.851 178.261 176.600 -0.317 0.000 1.005 130 E CA 1.561 57.771 56.400 -0.317 0.000 0.810 130 E CB -0.119 29.267 29.700 -0.525 0.000 0.736 130 E HN 0.357 nan 8.360 nan 0.000 0.460 131 K N -0.142 120.073 120.400 -0.307 0.000 2.074 131 K HA -0.202 4.118 4.320 0.001 0.000 0.209 131 K C 2.075 178.516 176.600 -0.266 0.000 1.048 131 K CA 1.382 57.468 56.287 -0.334 0.000 0.926 131 K CB -0.023 32.163 32.500 -0.523 0.000 0.713 131 K HN 0.101 nan 8.250 nan 0.000 0.444 132 L N 0.834 121.907 121.223 -0.250 0.000 2.131 132 L HA -0.110 4.231 4.340 0.001 0.000 0.206 132 L C 2.080 178.942 176.870 -0.014 0.000 1.087 132 L CA 0.882 55.574 54.840 -0.246 0.000 0.767 132 L CB -0.337 41.415 42.059 -0.511 0.000 0.917 132 L HN 0.201 nan 8.230 nan 0.000 0.441 133 I N -0.157 120.434 120.570 0.034 0.000 2.151 133 I HA -0.313 3.858 4.170 0.001 0.000 0.243 133 I C 2.293 178.501 176.117 0.153 0.000 1.080 133 I CA 1.521 62.921 61.300 0.166 0.000 1.339 133 I CB -1.009 37.030 38.000 0.066 0.000 1.039 133 I HN 0.327 nan 8.210 nan 0.000 0.409 134 R N 0.519 121.001 120.500 -0.030 0.000 2.339 134 R HA -0.073 4.268 4.340 0.001 0.000 0.199 134 R C 1.579 177.839 176.300 -0.066 0.000 1.018 134 R CA 0.273 56.341 56.100 -0.053 0.000 1.036 134 R CB -0.090 30.126 30.300 -0.140 0.000 0.899 134 R HN 0.501 nan 8.270 nan 0.000 0.473 135 E N -0.485 119.647 120.200 -0.113 0.000 2.481 135 E HA 0.015 4.365 4.350 0.001 0.000 0.195 135 E C -0.439 175.933 176.600 -0.381 0.000 1.047 135 E CA 0.311 56.543 56.400 -0.280 0.000 0.867 135 E CB 0.294 29.742 29.700 -0.420 0.000 0.858 135 E HN 0.086 nan 8.360 nan 0.000 0.513 136 F N -0.181 119.757 119.950 -0.019 0.000 2.483 136 F HA 0.220 4.748 4.527 0.001 0.000 0.329 136 F C 1.255 177.067 175.800 0.021 0.000 1.064 136 F CA -0.831 57.181 58.000 0.020 0.000 0.986 136 F CB 1.194 40.229 39.000 0.059 0.000 1.218 136 F HN -0.226 nan 8.300 nan 0.000 0.484 137 D N 0.369 120.910 120.400 0.235 0.000 2.338 137 D HA 0.219 4.860 4.640 0.001 0.000 0.208 137 D C 1.165 177.541 176.300 0.127 0.000 0.997 137 D CA 1.181 55.261 54.000 0.132 0.000 0.880 137 D CB 0.384 41.231 40.800 0.078 0.000 0.980 137 D HN 0.727 nan 8.370 nan 0.000 0.509 138 G N 1.609 110.502 108.800 0.156 0.000 2.750 138 G HA2 -0.218 3.743 3.960 0.001 0.000 0.228 138 G HA3 -0.218 3.743 3.960 0.001 0.000 0.228 138 G C -2.675 172.263 174.900 0.064 0.000 1.367 138 G CA -0.998 44.159 45.100 0.095 0.000 0.871 138 G HN -0.018 nan 8.290 nan 0.000 0.560 139 P HA 0.400 nan 4.420 nan 0.000 0.265 139 P C 0.763 178.082 177.300 0.032 0.000 1.193 139 P CA 0.929 64.056 63.100 0.046 0.000 0.765 139 P CB 0.941 32.659 31.700 0.030 0.000 0.823 140 A N 2.258 125.107 122.820 0.048 0.000 2.016 140 A HA -0.026 4.295 4.320 0.001 0.000 0.217 140 A C 1.254 178.703 177.584 -0.225 0.000 1.162 140 A CA 1.336 53.329 52.037 -0.074 0.000 0.662 140 A CB -0.937 18.025 19.000 -0.063 0.000 0.812 140 A HN 0.496 nan 8.150 nan 0.000 0.450 141 F N -1.252 118.685 119.950 -0.022 0.000 2.536 141 F HA 0.424 4.952 4.527 0.001 0.000 0.278 141 F C 1.749 177.539 175.800 -0.017 0.000 0.945 141 F CA 0.705 58.694 58.000 -0.017 0.000 1.244 141 F CB -0.507 38.479 39.000 -0.024 0.000 1.118 141 F HN 0.424 nan 8.300 nan 0.000 0.725 142 G N 1.328 110.241 108.800 0.189 0.000 2.749 142 G HA2 -0.287 3.673 3.960 0.001 0.000 0.242 142 G HA3 -0.287 3.673 3.960 0.001 0.000 0.242 142 G C 0.802 175.719 174.900 0.028 0.000 1.364 142 G CA -0.063 45.071 45.100 0.057 0.000 0.888 142 G HN 0.273 nan 8.290 nan 0.000 0.566 143 I N 0.071 120.527 120.570 -0.190 0.000 2.118 143 I HA -0.227 3.944 4.170 0.001 0.000 0.241 143 I C 2.661 178.677 176.117 -0.169 0.000 1.070 143 I CA 2.497 63.500 61.300 -0.495 0.000 1.327 143 I CB -0.367 37.195 38.000 -0.730 0.000 1.034 143 I HN 0.838 nan 8.210 nan 0.000 0.405 144 E N 1.059 121.204 120.200 -0.092 0.000 2.058 144 E HA -0.204 4.147 4.350 0.001 0.000 0.194 144 E C 2.261 178.909 176.600 0.079 0.000 0.997 144 E CA 1.468 57.862 56.400 -0.010 0.000 0.801 144 E CB -0.259 29.429 29.700 -0.021 0.000 0.746 144 E HN 0.517 nan 8.360 nan 0.000 0.450 145 G N 0.376 109.254 108.800 0.130 0.000 2.418 145 G HA2 -0.227 3.733 3.960 0.001 0.000 0.217 145 G HA3 -0.227 3.733 3.960 0.001 0.000 0.217 145 G C 1.635 176.734 174.900 0.332 0.000 1.158 145 G CA 1.006 46.272 45.100 0.277 0.000 0.771 145 G HN 0.243 nan 8.290 nan 0.000 0.545 146 V N 0.562 120.649 119.914 0.289 0.000 2.323 146 V HA -0.111 4.009 4.120 0.001 0.000 0.244 146 V C 2.881 179.138 176.094 0.273 0.000 1.041 146 V CA 1.737 64.205 62.300 0.280 0.000 1.025 146 V CB -0.486 31.584 31.823 0.412 0.000 0.656 146 V HN 0.283 nan 8.190 nan 0.000 0.451 147 R N 0.251 120.924 120.500 0.289 0.000 2.091 147 R HA -0.225 4.116 4.340 0.001 0.000 0.238 147 R C 2.432 178.825 176.300 0.155 0.000 1.136 147 R CA 1.858 58.092 56.100 0.223 0.000 0.959 147 R CB -0.379 30.028 30.300 0.179 0.000 0.856 147 R HN 0.476 nan 8.270 nan 0.000 0.437 148 K N 1.036 121.522 120.400 0.142 0.000 2.057 148 K HA -0.161 4.160 4.320 0.001 0.000 0.207 148 K C 2.209 178.885 176.600 0.125 0.000 1.049 148 K CA 1.525 57.883 56.287 0.119 0.000 0.931 148 K CB -0.076 32.491 32.500 0.112 0.000 0.714 148 K HN 0.110 nan 8.250 nan 0.000 0.440 149 M N 0.419 120.111 119.600 0.153 0.000 2.117 149 M HA -0.131 4.350 4.480 0.001 0.000 0.262 149 M C 1.242 177.610 176.300 0.113 0.000 1.065 149 M CA 1.627 57.006 55.300 0.131 0.000 1.114 149 M CB 0.069 32.731 32.600 0.104 0.000 1.361 149 M HN 0.169 nan 8.290 nan 0.000 0.408 150 L N 0.114 121.412 121.223 0.124 0.000 2.592 150 L HA 0.164 4.504 4.340 0.001 0.000 0.227 150 L C 0.070 176.992 176.870 0.087 0.000 1.127 150 L CA 0.004 54.907 54.840 0.105 0.000 0.884 150 L CB -0.314 41.815 42.059 0.116 0.000 1.065 150 L HN 0.371 nan 8.230 nan 0.000 0.457 151 E N 1.009 121.263 120.200 0.090 0.000 2.297 151 E HA -0.220 4.130 4.350 0.001 0.000 0.228 151 E C -0.328 176.315 176.600 0.072 0.000 1.213 151 E CA 0.323 56.768 56.400 0.074 0.000 0.712 151 E CB -1.349 28.386 29.700 0.058 0.000 1.202 151 E HN 0.477 nan 8.360 nan 0.000 0.376 152 I N -0.491 120.133 120.570 0.091 0.000 2.382 152 I HA 0.209 4.379 4.170 0.001 0.000 0.285 152 I C 1.276 177.452 176.117 0.099 0.000 1.007 152 I CA -0.078 61.275 61.300 0.088 0.000 1.142 152 I CB 1.236 39.295 38.000 0.098 0.000 1.289 152 I HN 0.152 nan 8.210 nan 0.000 0.453 153 K N 3.669 124.113 120.400 0.074 0.000 2.067 153 K HA -0.008 4.312 4.320 0.001 0.000 0.203 153 K C 1.030 177.670 176.600 0.066 0.000 1.048 153 K CA 1.463 57.788 56.287 0.065 0.000 0.954 153 K CB -0.112 32.415 32.500 0.045 0.000 0.737 153 K HN 0.678 nan 8.250 nan 0.000 0.444 154 D N -1.462 118.975 120.400 0.062 0.000 2.526 154 D HA 0.069 4.710 4.640 0.001 0.000 0.293 154 D C 0.556 176.893 176.300 0.062 0.000 1.081 154 D CA -0.039 53.993 54.000 0.053 0.000 0.924 154 D CB 0.129 40.947 40.800 0.031 0.000 1.498 154 D HN 0.522 nan 8.370 nan 0.000 0.497 155 R N 2.033 122.566 120.500 0.055 0.000 2.738 155 R HA 0.383 4.724 4.340 0.001 0.000 0.268 155 R C -2.615 173.731 176.300 0.077 0.000 1.062 155 R CA -1.048 55.079 56.100 0.045 0.000 1.158 155 R CB -0.712 29.602 30.300 0.023 0.000 1.046 155 R HN -0.211 nan 8.270 nan 0.000 0.493 156 P HA -0.004 nan 4.420 nan 0.000 0.270 156 P C -0.422 176.911 177.300 0.055 0.000 1.223 156 P CA -0.137 63.005 63.100 0.070 0.000 0.785 156 P CB 0.365 32.087 31.700 0.037 0.000 0.923 157 I N 1.965 122.535 120.570 -0.001 0.000 2.474 157 I HA 0.147 4.318 4.170 0.001 0.000 0.287 157 I C -0.002 176.197 176.117 0.137 0.000 1.048 157 I CA -0.412 60.902 61.300 0.023 0.000 1.383 157 I CB -0.481 37.448 38.000 -0.119 0.000 1.412 157 I HN 0.391 nan 8.210 nan 0.000 0.531 158 Y N 4.968 125.254 120.300 -0.022 0.000 2.350 158 Y HA 0.764 5.315 4.550 0.001 0.000 0.338 158 Y C -0.205 175.413 175.900 -0.469 0.000 0.961 158 Y CA -0.962 57.054 58.100 -0.140 0.000 1.100 158 Y CB 1.650 40.021 38.460 -0.149 0.000 1.179 158 Y HN 0.683 nan 8.280 nan 0.000 0.454 159 G N 3.060 111.093 108.800 -1.279 0.000 2.708 159 G HA2 0.631 4.592 3.960 0.001 0.000 0.289 159 G HA3 0.631 4.592 3.960 0.001 0.000 0.289 159 G C -2.360 171.755 174.900 -1.309 0.000 1.416 159 G CA -0.954 42.612 45.100 -2.557 0.000 0.829 159 G HN 0.617 nan 8.290 nan 0.000 0.480 160 V N 0.001 119.328 119.914 -0.979 0.000 2.623 160 V HA 0.480 4.601 4.120 0.001 0.000 0.304 160 V C -0.442 175.568 176.094 -0.140 0.000 1.054 160 V CA -0.718 61.346 62.300 -0.393 0.000 0.882 160 V CB 1.775 33.387 31.823 -0.352 0.000 1.002 160 V HN 0.611 nan 8.190 nan 0.000 0.424 161 V N 6.824 126.736 119.914 -0.004 0.000 2.364 161 V HA 0.343 4.464 4.120 0.001 0.000 0.272 161 V C -2.241 173.890 176.094 0.062 0.000 1.036 161 V CA -1.944 60.407 62.300 0.084 0.000 0.880 161 V CB 1.631 33.535 31.823 0.135 0.000 0.991 161 V HN 0.731 nan 8.190 nan 0.000 0.460 162 P HA 0.163 nan 4.420 nan 0.000 0.265 162 P C -0.659 176.666 177.300 0.041 0.000 1.193 162 P CA 0.002 63.089 63.100 -0.022 0.000 0.765 162 P CB 0.430 32.016 31.700 -0.190 0.000 0.823 163 K N 3.622 124.033 120.400 0.019 0.000 2.270 163 K HA 0.469 4.790 4.320 0.001 0.000 0.255 163 K C -2.248 174.382 176.600 0.051 0.000 0.936 163 K CA -2.026 54.302 56.287 0.069 0.000 0.809 163 K CB 0.801 33.339 32.500 0.063 0.000 1.131 163 K HN 0.346 nan 8.250 nan 0.000 0.427 164 P HA 0.161 nan 4.420 nan 0.000 0.269 164 P C 0.256 177.686 177.300 0.217 0.000 1.215 164 P CA -0.234 62.945 63.100 0.132 0.000 0.780 164 P CB 0.970 32.735 31.700 0.109 0.000 0.898 165 K N 0.131 120.617 120.400 0.143 0.000 2.020 165 K HA -0.072 4.249 4.320 0.001 0.000 0.212 165 K C 1.115 177.796 176.600 0.134 0.000 1.050 165 K CA 1.683 58.055 56.287 0.141 0.000 0.929 165 K CB -0.423 32.119 32.500 0.069 0.000 0.714 165 K HN 0.529 nan 8.250 nan 0.000 0.443 166 V N -5.744 114.185 119.914 0.026 0.000 3.160 166 V HA 0.790 4.911 4.120 0.001 0.000 0.310 166 V C 0.320 176.272 176.094 -0.237 0.000 1.181 166 V CA -0.304 61.910 62.300 -0.142 0.000 1.047 166 V CB 1.612 33.414 31.823 -0.035 0.000 1.068 166 V HN 0.425 nan 8.190 nan 0.000 0.441 167 G N 0.383 108.876 108.800 -0.513 0.000 2.175 167 G HA2 -0.114 3.847 3.960 0.001 0.000 0.182 167 G HA3 -0.114 3.847 3.960 0.001 0.000 0.182 167 G C -0.425 174.328 174.900 -0.245 0.000 1.003 167 G CA 0.222 45.000 45.100 -0.536 0.000 0.666 167 G HN 2.256 nan 8.290 nan 0.000 0.506 168 Y N 1.213 121.455 120.300 -0.096 0.000 2.487 168 Y HA 0.844 5.395 4.550 0.001 0.000 0.337 168 Y C 0.386 176.298 175.900 0.020 0.000 1.076 168 Y CA -1.258 56.830 58.100 -0.021 0.000 1.115 168 Y CB 1.130 39.604 38.460 0.023 0.000 1.235 168 Y HN 0.492 nan 8.280 nan 0.000 0.468 169 S N 0.588 116.420 115.700 0.220 0.000 2.693 169 S HA 0.459 4.930 4.470 0.001 0.000 0.276 169 S C -2.223 172.513 174.600 0.226 0.000 1.192 169 S CA -1.404 56.876 58.200 0.134 0.000 0.994 169 S CB 1.652 64.914 63.200 0.104 0.000 1.012 169 S HN 0.560 nan 8.310 nan 0.000 0.550 170 P HA -0.053 nan 4.420 nan 0.000 0.216 170 P C 0.915 178.321 177.300 0.176 0.000 1.150 170 P CA 1.221 64.414 63.100 0.155 0.000 0.837 170 P CB -0.014 31.716 31.700 0.050 0.000 0.786 171 E N -0.110 120.156 120.200 0.110 0.000 2.072 171 E HA -0.175 4.176 4.350 0.001 0.000 0.191 171 E C 1.945 178.584 176.600 0.064 0.000 0.985 171 E CA 1.176 57.615 56.400 0.064 0.000 0.801 171 E CB -0.723 29.004 29.700 0.045 0.000 0.750 171 E HN 0.397 nan 8.360 nan 0.000 0.452 172 E N -0.206 120.058 120.200 0.108 0.000 2.110 172 E HA -0.171 4.179 4.350 0.001 0.000 0.193 172 E C 1.721 178.365 176.600 0.072 0.000 0.988 172 E CA 0.833 57.285 56.400 0.086 0.000 0.804 172 E CB -0.195 29.579 29.700 0.124 0.000 0.745 172 E HN 0.214 nan 8.360 nan 0.000 0.458 173 F N 2.130 122.075 119.950 -0.008 0.000 2.171 173 F HA -0.164 4.364 4.527 0.001 0.000 0.300 173 F C 2.217 177.951 175.800 -0.110 0.000 1.090 173 F CA 1.725 59.672 58.000 -0.088 0.000 1.293 173 F CB -0.081 38.939 39.000 0.033 0.000 1.013 173 F HN -0.059 nan 8.300 nan 0.000 0.486 174 E N 0.743 120.845 120.200 -0.163 0.000 2.058 174 E HA -0.279 4.072 4.350 0.001 0.000 0.194 174 E C 2.364 178.812 176.600 -0.252 0.000 0.997 174 E CA 2.236 58.475 56.400 -0.269 0.000 0.801 174 E CB -0.237 29.386 29.700 -0.128 0.000 0.746 174 E HN 0.416 nan 8.360 nan 0.000 0.450 175 K N 0.858 121.161 120.400 -0.161 0.000 2.057 175 K HA -0.089 4.231 4.320 0.001 0.000 0.206 175 K C 2.032 178.561 176.600 -0.118 0.000 1.050 175 K CA 1.326 57.551 56.287 -0.104 0.000 0.935 175 K CB -1.114 31.344 32.500 -0.070 0.000 0.715 175 K HN 0.221 nan 8.250 nan 0.000 0.439 176 L N 0.508 121.613 121.223 -0.197 0.000 2.017 176 L HA 0.055 4.396 4.340 0.001 0.000 0.208 176 L C 2.773 179.459 176.870 -0.306 0.000 1.073 176 L CA 2.328 57.035 54.840 -0.223 0.000 0.745 176 L CB -0.817 41.101 42.059 -0.236 0.000 0.894 176 L HN 0.404 nan 8.230 nan 0.000 0.432 177 A N -1.194 121.311 122.820 -0.525 0.000 1.865 177 A HA -0.331 3.990 4.320 0.001 0.000 0.217 177 A C 2.354 179.751 177.584 -0.311 0.000 1.191 177 A CA 2.083 53.785 52.037 -0.557 0.000 0.623 177 A CB -1.422 17.022 19.000 -0.926 0.000 0.826 177 A HN 0.663 nan 8.150 nan 0.000 0.444 178 Y N 1.076 121.176 120.300 -0.333 0.000 2.207 178 Y HA -0.231 4.320 4.550 0.001 0.000 0.287 178 Y C 1.793 177.584 175.900 -0.182 0.000 1.156 178 Y CA 2.121 60.085 58.100 -0.228 0.000 1.182 178 Y CB -0.175 38.171 38.460 -0.189 0.000 0.979 178 Y HN 0.365 nan 8.280 nan 0.000 0.521 179 D N -0.023 120.284 120.400 -0.154 0.000 2.123 179 D HA -0.139 4.501 4.640 0.001 0.000 0.200 179 D C 2.295 178.457 176.300 -0.231 0.000 0.976 179 D CA 1.389 55.275 54.000 -0.189 0.000 0.831 179 D CB -0.347 40.404 40.800 -0.080 0.000 0.974 179 D HN 0.398 nan 8.370 nan 0.000 0.469 180 L N 0.161 121.247 121.223 -0.228 0.000 2.027 180 L HA -0.081 4.260 4.340 0.001 0.000 0.206 180 L C 2.484 179.200 176.870 -0.256 0.000 1.074 180 L CA 0.693 55.399 54.840 -0.224 0.000 0.745 180 L CB -0.356 41.556 42.059 -0.244 0.000 0.898 180 L HN 0.022 nan 8.230 nan 0.000 0.433 181 L N -1.016 120.031 121.223 -0.294 0.000 2.201 181 L HA -0.146 4.195 4.340 0.001 0.000 0.212 181 L C 2.511 179.220 176.870 -0.268 0.000 1.105 181 L CA 0.778 55.453 54.840 -0.275 0.000 0.775 181 L CB -0.418 41.489 42.059 -0.253 0.000 0.913 181 L HN 0.190 nan 8.230 nan 0.000 0.440 182 S N -0.525 114.960 115.700 -0.360 0.000 2.489 182 S HA -0.011 4.460 4.470 0.001 0.000 0.228 182 S C 1.330 175.797 174.600 -0.222 0.000 0.995 182 S CA 0.604 58.588 58.200 -0.360 0.000 0.934 182 S CB -0.092 62.750 63.200 -0.597 0.000 0.771 182 S HN 0.437 nan 8.310 nan 0.000 0.522 183 N N 0.064 118.653 118.700 -0.186 0.000 2.234 183 N HA 0.237 4.978 4.740 0.001 0.000 0.227 183 N C 0.931 176.403 175.510 -0.063 0.000 1.151 183 N CA 0.607 53.588 53.050 -0.115 0.000 0.865 183 N CB 1.375 39.796 38.487 -0.109 0.000 1.066 183 N HN 0.495 nan 8.380 nan 0.000 0.515 184 G N 0.282 109.043 108.800 -0.066 0.000 2.545 184 G HA2 -0.176 3.785 3.960 0.001 0.000 0.195 184 G HA3 -0.176 3.785 3.960 0.001 0.000 0.195 184 G C 0.229 175.133 174.900 0.007 0.000 1.009 184 G CA -0.086 45.016 45.100 0.004 0.000 0.703 184 G HN 0.448 nan 8.290 nan 0.000 0.479 185 A N 0.966 123.703 122.820 -0.138 0.000 2.511 185 A HA 0.476 4.797 4.320 0.001 0.000 0.242 185 A C 1.123 178.478 177.584 -0.382 0.000 1.069 185 A CA 1.088 52.817 52.037 -0.514 0.000 0.763 185 A CB 0.201 18.806 19.000 -0.659 0.000 1.001 185 A HN 0.252 nan 8.150 nan 0.000 0.498 186 D N -0.077 120.074 120.400 -0.415 0.000 2.249 186 D HA 0.104 4.744 4.640 0.001 0.000 0.205 186 D C -0.036 176.157 176.300 -0.179 0.000 0.962 186 D CA 1.723 55.608 54.000 -0.192 0.000 0.860 186 D CB 0.050 40.826 40.800 -0.039 0.000 0.955 186 D HN 0.733 nan 8.370 nan 0.000 0.505 187 Y N -1.856 118.180 120.300 -0.439 0.000 2.581 187 Y HA 0.510 5.060 4.550 0.001 0.000 0.337 187 Y C -0.787 174.822 175.900 -0.486 0.000 1.108 187 Y CA -1.451 56.342 58.100 -0.512 0.000 1.033 187 Y CB 0.683 38.604 38.460 -0.898 0.000 1.318 187 Y HN -0.401 nan 8.280 nan 0.000 0.459 191 D N 1.088 121.544 120.400 0.092 0.000 2.400 191 D HA -0.022 4.619 4.640 0.001 0.000 0.238 191 D C 1.505 177.752 176.300 -0.088 0.000 1.157 191 D CA 0.076 54.093 54.000 0.029 0.000 0.889 191 D CB 1.032 41.867 40.800 0.058 0.000 1.199 191 D HN 0.399 nan 8.370 nan 0.000 0.436 192 E N 2.085 122.128 120.200 -0.260 0.000 2.265 192 E HA -0.219 4.132 4.350 0.001 0.000 0.196 192 E C 0.693 177.171 176.600 -0.204 0.000 0.996 192 E CA 0.967 57.113 56.400 -0.424 0.000 0.832 192 E CB -0.302 28.837 29.700 -0.934 0.000 0.756 192 E HN 0.488 nan 8.360 nan 0.000 0.491 193 N N 0.988 119.616 118.700 -0.120 0.000 2.280 193 N HA 0.007 4.747 4.740 0.001 0.000 0.192 193 N C 0.271 175.753 175.510 -0.047 0.000 1.109 193 N CA -0.246 52.764 53.050 -0.066 0.000 0.855 193 N CB -0.203 38.263 38.487 -0.036 0.000 0.974 193 N HN 0.116 nan 8.380 nan 0.000 0.482 194 L N 2.091 123.284 121.223 -0.050 0.000 2.261 194 L HA 0.353 4.694 4.340 0.001 0.000 0.289 194 L C 0.779 177.622 176.870 -0.045 0.000 1.059 194 L CA 0.048 54.853 54.840 -0.058 0.000 0.816 194 L CB 0.663 42.691 42.059 -0.052 0.000 1.191 194 L HN 0.278 nan 8.230 nan 0.000 0.431 195 T N -0.169 114.343 114.554 -0.070 0.000 2.090 195 T HA 0.272 4.622 4.350 0.001 0.000 0.179 195 T C 0.463 175.155 174.700 -0.013 0.000 0.687 195 T CA 0.198 62.282 62.100 -0.027 0.000 1.523 195 T CB 0.176 69.012 68.868 -0.053 0.000 3.135 195 T HN 0.314 nan 8.240 nan 0.000 0.403 196 S N 3.052 118.713 115.700 -0.065 0.000 2.327 196 S HA 0.452 4.922 4.470 0.001 0.000 0.203 196 S C -2.665 171.832 174.600 -0.171 0.000 1.326 196 S CA -1.289 56.872 58.200 -0.066 0.000 1.248 196 S CB -0.074 63.140 63.200 0.023 0.000 1.199 196 S HN 0.510 nan 8.310 nan 0.000 0.422 197 P HA 0.195 nan 4.420 nan 0.000 0.276 197 P C 1.527 178.503 177.300 -0.540 0.000 1.261 197 P CA -0.714 62.075 63.100 -0.519 0.000 0.800 197 P CB 0.315 31.382 31.700 -1.055 0.000 1.066 198 W N 1.786 122.909 121.300 -0.296 0.000 2.342 198 W HA -0.239 4.423 4.660 0.002 0.000 0.297 198 W C 1.466 177.916 176.519 -0.115 0.000 1.213 198 W CA 1.250 58.517 57.345 -0.131 0.000 1.251 198 W CB -2.014 27.440 29.460 -0.010 0.000 1.136 198 W HN 0.389 nan 8.180 nan 0.000 0.526 199 Y N 0.252 119.925 120.300 -1.045 0.000 2.561 199 Y HA 0.301 4.851 4.550 0.001 0.000 0.291 199 Y C 0.654 176.275 175.900 -0.466 0.000 1.141 199 Y CA 0.687 58.183 58.100 -1.007 0.000 1.303 199 Y CB -0.950 36.578 38.460 -1.553 0.000 1.015 199 Y HN -0.104 nan 8.280 nan 0.000 0.547 200 N N 1.206 119.539 118.700 -0.613 0.000 2.969 200 N HA 0.095 4.835 4.740 0.001 0.000 0.230 200 N C -1.521 173.813 175.510 -0.293 0.000 1.397 200 N CA -0.274 52.556 53.050 -0.367 0.000 0.762 200 N CB 0.704 38.959 38.487 -0.388 0.000 1.495 200 N HN 0.066 nan 8.380 nan 0.000 0.583 201 R N 1.779 122.188 120.500 -0.151 0.000 2.491 201 R HA 0.108 4.448 4.340 0.001 0.000 0.283 201 R C 1.342 177.656 176.300 0.023 0.000 1.072 201 R CA -0.351 55.720 56.100 -0.048 0.000 1.048 201 R CB 0.168 30.471 30.300 0.005 0.000 0.983 201 R HN 0.485 nan 8.270 nan 0.000 0.450 202 F N 3.630 123.554 119.950 -0.043 0.000 2.063 202 F HA -0.321 4.206 4.527 0.000 0.000 0.298 202 F C 2.308 178.160 175.800 0.086 0.000 1.109 202 F CA 2.338 60.362 58.000 0.039 0.000 1.212 202 F CB 0.154 39.170 39.000 0.027 0.000 0.973 202 F HN 0.634 nan 8.300 nan 0.000 0.480 203 E N 0.445 120.816 120.200 0.285 0.000 2.153 203 E HA -0.238 4.113 4.350 0.001 0.000 0.194 203 E C 1.774 178.396 176.600 0.037 0.000 0.988 203 E CA 1.727 58.237 56.400 0.184 0.000 0.811 203 E CB -0.910 28.895 29.700 0.175 0.000 0.746 203 E HN 0.649 nan 8.360 nan 0.000 0.466 204 E N 1.095 121.299 120.200 0.008 0.000 2.047 204 E HA -0.162 4.188 4.350 0.001 0.000 0.191 204 E C 2.405 178.954 176.600 -0.085 0.000 0.987 204 E CA 1.498 57.883 56.400 -0.025 0.000 0.799 204 E CB -0.246 29.446 29.700 -0.013 0.000 0.752 204 E HN 0.411 nan 8.360 nan 0.000 0.449 205 R N 0.881 121.291 120.500 -0.150 0.000 2.189 205 R HA 0.112 4.452 4.340 0.001 0.000 0.218 205 R C 2.135 178.130 176.300 -0.508 0.000 1.074 205 R CA 0.973 56.914 56.100 -0.265 0.000 0.991 205 R CB -0.178 29.899 30.300 -0.372 0.000 0.883 205 R HN 0.042 nan 8.270 nan 0.000 0.457 206 A N 1.976 124.574 122.820 -0.369 0.000 1.873 206 A HA -0.121 4.200 4.320 0.001 0.000 0.215 206 A C 1.966 179.459 177.584 -0.151 0.000 1.186 206 A CA 1.253 53.144 52.037 -0.243 0.000 0.616 206 A CB -0.306 18.704 19.000 0.017 0.000 0.823 206 A HN 0.336 nan 8.150 nan 0.000 0.442 207 E N -0.112 120.035 120.200 -0.088 0.000 2.085 207 E HA -0.182 4.169 4.350 0.001 0.000 0.194 207 E C 1.993 178.538 176.600 -0.091 0.000 0.994 207 E CA 1.242 57.609 56.400 -0.055 0.000 0.801 207 E CB -0.366 29.317 29.700 -0.028 0.000 0.743 207 E HN 0.722 nan 8.360 nan 0.000 0.453 208 I N 0.578 121.070 120.570 -0.129 0.000 2.226 208 I HA -0.267 3.903 4.170 0.001 0.000 0.245 208 I C 2.445 178.447 176.117 -0.191 0.000 1.100 208 I CA 0.842 62.062 61.300 -0.132 0.000 1.374 208 I CB -0.149 37.799 38.000 -0.087 0.000 1.057 208 I HN 0.102 nan 8.210 nan 0.000 0.413 209 M N 0.124 119.534 119.600 -0.317 0.000 2.229 209 M HA -0.093 4.388 4.480 0.001 0.000 0.264 209 M C 2.548 178.759 176.300 -0.148 0.000 1.063 209 M CA 1.599 56.688 55.300 -0.352 0.000 1.114 209 M CB -1.345 30.791 32.600 -0.774 0.000 1.387 209 M HN 0.270 nan 8.290 nan 0.000 0.420 210 A N 0.673 123.440 122.820 -0.088 0.000 1.933 210 A HA -0.160 4.160 4.320 0.001 0.000 0.218 210 A C 2.499 180.070 177.584 -0.022 0.000 1.175 210 A CA 2.731 54.762 52.037 -0.009 0.000 0.628 210 A CB -0.846 18.162 19.000 0.014 0.000 0.814 210 A HN 0.489 nan 8.150 nan 0.000 0.444 211 K N -0.409 119.963 120.400 -0.048 0.000 2.116 211 K HA 0.160 4.480 4.320 0.001 0.000 0.203 211 K C 1.742 178.318 176.600 -0.040 0.000 1.052 211 K CA 1.308 57.570 56.287 -0.042 0.000 0.952 211 K CB -0.717 31.751 32.500 -0.054 0.000 0.729 211 K HN 0.372 nan 8.250 nan 0.000 0.446 212 I N 1.223 121.754 120.570 -0.065 0.000 2.252 212 I HA -0.113 4.057 4.170 0.001 0.000 0.245 212 I C 2.471 178.579 176.117 -0.014 0.000 1.102 212 I CA 0.941 62.219 61.300 -0.037 0.000 1.385 212 I CB -0.799 37.138 38.000 -0.105 0.000 1.064 212 I HN 0.244 nan 8.210 nan 0.000 0.414 213 I N 0.747 121.297 120.570 -0.034 0.000 2.208 213 I HA -0.312 3.858 4.170 0.001 0.000 0.245 213 I C 2.086 178.207 176.117 0.006 0.000 1.097 213 I CA 1.443 62.737 61.300 -0.010 0.000 1.363 213 I CB -0.398 37.614 38.000 0.020 0.000 1.051 213 I HN 0.177 nan 8.210 nan 0.000 0.413 214 D N 0.668 121.074 120.400 0.009 0.000 2.117 214 D HA -0.183 4.457 4.640 0.001 0.000 0.198 214 D C 2.087 178.399 176.300 0.020 0.000 0.982 214 D CA 1.083 55.091 54.000 0.015 0.000 0.828 214 D CB -0.145 40.662 40.800 0.011 0.000 0.967 214 D HN 0.224 nan 8.370 nan 0.000 0.464 215 K N 0.545 120.962 120.400 0.029 0.000 2.002 215 K HA -0.111 4.210 4.320 0.001 0.000 0.209 215 K C 1.962 178.609 176.600 0.078 0.000 1.048 215 K CA 0.961 57.284 56.287 0.060 0.000 0.930 215 K CB -0.076 32.474 32.500 0.084 0.000 0.714 215 K HN -0.074 nan 8.250 nan 0.000 0.438 216 V N 1.821 121.771 119.914 0.060 0.000 2.261 216 V HA -0.223 3.897 4.120 0.001 0.000 0.246 216 V C 2.056 178.137 176.094 -0.022 0.000 1.047 216 V CA 1.975 64.265 62.300 -0.016 0.000 1.015 216 V CB -0.468 31.295 31.823 -0.099 0.000 0.642 216 V HN 0.405 nan 8.190 nan 0.000 0.446 217 E N -0.011 120.183 120.200 -0.010 0.000 2.118 217 E HA -0.243 4.108 4.350 0.001 0.000 0.195 217 E C 2.158 178.761 176.600 0.004 0.000 0.992 217 E CA 1.207 57.605 56.400 -0.003 0.000 0.804 217 E CB -0.270 29.436 29.700 0.010 0.000 0.741 217 E HN 0.577 nan 8.360 nan 0.000 0.458 218 N N 0.750 119.457 118.700 0.012 0.000 2.106 218 N HA -0.172 4.568 4.740 0.001 0.000 0.188 218 N C 1.577 177.095 175.510 0.013 0.000 1.029 218 N CA 1.113 54.172 53.050 0.015 0.000 0.848 218 N CB 0.153 38.652 38.487 0.020 0.000 1.007 218 N HN 0.267 nan 8.380 nan 0.000 0.423 219 E N -0.906 119.303 120.200 0.015 0.000 2.158 219 E HA -0.067 4.283 4.350 0.001 0.000 0.191 219 E C 1.660 178.257 176.600 -0.005 0.000 0.982 219 E CA 1.325 57.733 56.400 0.013 0.000 0.823 219 E CB 0.123 29.842 29.700 0.033 0.000 0.766 219 E HN 0.473 nan 8.360 nan 0.000 0.468 220 T N -3.784 110.759 114.554 -0.018 0.000 2.990 220 T HA 0.272 4.623 4.350 0.001 0.000 0.250 220 T C 1.611 176.302 174.700 -0.014 0.000 1.041 220 T CA 0.489 62.573 62.100 -0.026 0.000 1.010 220 T CB 0.808 69.645 68.868 -0.051 0.000 1.003 220 T HN 0.236 nan 8.240 nan 0.000 0.499 221 G N 1.283 110.079 108.800 -0.006 0.000 2.189 221 G HA2 -0.234 3.726 3.960 0.001 0.000 0.267 221 G HA3 -0.234 3.726 3.960 0.001 0.000 0.267 221 G C -0.164 174.738 174.900 0.003 0.000 0.975 221 G CA 0.365 45.466 45.100 0.002 0.000 0.644 221 G HN 0.661 nan 8.290 nan 0.000 0.537 222 E N 0.391 120.588 120.200 -0.005 0.000 2.242 222 E HA 0.421 4.772 4.350 0.001 0.000 0.275 222 E C -0.013 176.588 176.600 0.002 0.000 1.002 222 E CA -0.868 55.531 56.400 -0.001 0.000 0.841 222 E CB 0.938 30.631 29.700 -0.013 0.000 1.109 222 E HN 0.006 nan 8.360 nan 0.000 0.394 223 K N 2.426 122.836 120.400 0.017 0.000 2.249 223 K HA 0.294 4.615 4.320 0.001 0.000 0.280 223 K C -0.092 176.521 176.600 0.022 0.000 1.033 223 K CA -0.172 56.133 56.287 0.030 0.000 0.946 223 K CB 0.733 33.264 32.500 0.051 0.000 1.005 223 K HN 0.309 nan 8.250 nan 0.000 0.469 224 K N 0.849 121.264 120.400 0.026 0.000 2.482 224 K HA 0.504 4.825 4.320 0.001 0.000 0.257 224 K C -0.196 176.441 176.600 0.063 0.000 0.969 224 K CA -0.699 55.596 56.287 0.014 0.000 0.842 224 K CB 2.314 34.796 32.500 -0.029 0.000 1.359 224 K HN 0.623 nan 8.250 nan 0.000 0.441 225 T N -0.497 114.096 114.554 0.065 0.000 2.754 225 T HA 0.640 4.991 4.350 0.001 0.000 0.296 225 T C -2.081 172.701 174.700 0.136 0.000 1.205 225 T CA -0.555 61.632 62.100 0.143 0.000 1.009 225 T CB 0.972 69.984 68.868 0.239 0.000 1.368 225 T HN 0.548 nan 8.240 nan 0.000 0.509 226 W N 2.704 123.992 121.300 -0.020 0.000 2.968 226 W HA 0.627 5.288 4.660 0.001 0.000 0.337 226 W C -2.255 174.334 176.519 0.117 0.000 1.060 226 W CA -1.858 55.456 57.345 -0.051 0.000 1.240 226 W CB 0.817 30.290 29.460 0.022 0.000 1.370 226 W HN 0.406 nan 8.180 nan 0.000 0.459 227 F N 5.941 125.669 119.950 -0.370 0.000 2.462 227 F HA 0.504 5.032 4.527 0.001 0.000 0.354 227 F C 0.925 176.241 175.800 -0.807 0.000 1.192 227 F CA -1.408 56.275 58.000 -0.528 0.000 1.173 227 F CB -0.563 38.136 39.000 -0.501 0.000 1.402 227 F HN 0.455 nan 8.300 nan 0.000 0.595 228 A N 2.942 125.179 122.820 -0.972 0.000 2.347 228 A HA 0.249 4.569 4.320 0.001 0.000 0.287 228 A C 0.481 177.898 177.584 -0.277 0.000 1.199 228 A CA -0.552 50.753 52.037 -1.219 0.000 0.851 228 A CB -0.156 17.779 19.000 -1.775 0.000 1.118 228 A HN 0.539 nan 8.150 nan 0.000 0.525 229 N N 2.681 121.339 118.700 -0.069 0.000 2.400 229 N HA 0.104 4.844 4.740 0.001 0.000 0.267 229 N C 0.812 176.399 175.510 0.129 0.000 1.208 229 N CA -0.268 52.807 53.050 0.041 0.000 0.951 229 N CB 0.152 38.648 38.487 0.016 0.000 1.227 229 N HN 0.639 nan 8.380 nan 0.000 0.488 230 I N -0.286 120.276 120.570 -0.013 0.000 3.684 230 I HA 0.179 4.349 4.170 0.001 0.000 0.304 230 I C 0.072 176.088 176.117 -0.168 0.000 1.278 230 I CA -0.234 60.942 61.300 -0.207 0.000 1.272 230 I CB -0.403 37.468 38.000 -0.216 0.000 1.029 230 I HN 0.093 nan 8.210 nan 0.000 0.458 231 T N 3.527 118.022 114.554 -0.098 0.000 2.800 231 T HA 0.360 4.711 4.350 0.001 0.000 0.283 231 T C 0.192 174.840 174.700 -0.087 0.000 0.999 231 T CA 0.830 62.878 62.100 -0.087 0.000 1.176 231 T CB 0.039 68.860 68.868 -0.077 0.000 0.973 231 T HN 0.721 nan 8.240 nan 0.000 0.519 232 A N 3.696 126.470 122.820 -0.076 0.000 2.428 232 A HA 0.505 4.825 4.320 0.001 0.000 0.304 232 A C -1.258 176.299 177.584 -0.046 0.000 1.085 232 A CA -0.996 51.002 52.037 -0.066 0.000 0.605 232 A CB 0.497 19.442 19.000 -0.091 0.000 1.393 232 A HN 0.602 nan 8.150 nan 0.000 0.541 233 D N 0.051 120.429 120.400 -0.036 0.000 2.368 233 D HA 0.243 4.883 4.640 0.001 0.000 0.240 233 D C 1.482 177.772 176.300 -0.017 0.000 1.169 233 D CA -0.106 53.881 54.000 -0.021 0.000 0.906 233 D CB 1.014 41.805 40.800 -0.016 0.000 1.187 233 D HN 0.527 nan 8.370 nan 0.000 0.435 234 L N 2.134 123.356 121.223 -0.002 0.000 1.991 234 L HA -0.277 4.064 4.340 0.001 0.000 0.221 234 L C 2.055 178.941 176.870 0.027 0.000 1.079 234 L CA 1.810 56.663 54.840 0.021 0.000 0.778 234 L CB -0.575 41.491 42.059 0.012 0.000 0.893 234 L HN 0.370 nan 8.230 nan 0.000 0.437 235 L N -0.563 120.666 121.223 0.010 0.000 2.042 235 L HA -0.220 4.121 4.340 0.001 0.000 0.210 235 L C 2.591 179.457 176.870 -0.007 0.000 1.076 235 L CA 1.666 56.513 54.840 0.012 0.000 0.749 235 L CB -1.371 40.689 42.059 0.002 0.000 0.893 235 L HN 0.335 nan 8.230 nan 0.000 0.432 236 E N -1.204 118.977 120.200 -0.032 0.000 2.110 236 E HA -0.165 4.186 4.350 0.001 0.000 0.193 236 E C 2.320 178.849 176.600 -0.119 0.000 0.988 236 E CA 1.082 57.437 56.400 -0.074 0.000 0.804 236 E CB -0.257 29.393 29.700 -0.082 0.000 0.745 236 E HN 0.385 nan 8.360 nan 0.000 0.458 237 M N 0.087 119.634 119.600 -0.089 0.000 2.159 237 M HA -0.157 4.324 4.480 0.001 0.000 0.263 237 M C 1.932 178.192 176.300 -0.067 0.000 1.063 237 M CA 1.377 56.613 55.300 -0.107 0.000 1.110 237 M CB -0.311 32.258 32.600 -0.051 0.000 1.374 237 M HN 0.122 nan 8.290 nan 0.000 0.411 238 E N 0.289 120.495 120.200 0.010 0.000 2.051 238 E HA -0.232 4.118 4.350 0.001 0.000 0.192 238 E C 2.045 178.660 176.600 0.026 0.000 0.991 238 E CA 1.240 57.680 56.400 0.067 0.000 0.799 238 E CB -0.189 29.586 29.700 0.124 0.000 0.748 238 E HN 0.603 nan 8.360 nan 0.000 0.449 239 Q N 0.410 120.196 119.800 -0.023 0.000 2.084 239 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 239 Q C 2.204 178.141 176.000 -0.104 0.000 0.978 239 Q CA 1.256 57.033 55.803 -0.043 0.000 0.844 239 Q CB -0.106 28.603 28.738 -0.048 0.000 0.898 239 Q HN 0.140 nan 8.270 nan 0.000 0.426 240 R N 0.181 120.536 120.500 -0.242 0.000 2.115 240 R HA -0.045 4.295 4.340 0.001 0.000 0.230 240 R C 2.238 178.423 176.300 -0.193 0.000 1.111 240 R CA 0.804 56.617 56.100 -0.479 0.000 0.976 240 R CB -0.170 29.427 30.300 -1.171 0.000 0.870 240 R HN 0.211 nan 8.270 nan 0.000 0.445 241 L N 0.425 121.571 121.223 -0.128 0.000 2.046 241 L HA -0.192 4.148 4.340 0.001 0.000 0.208 241 L C 2.564 179.285 176.870 -0.249 0.000 1.077 241 L CA 1.460 56.261 54.840 -0.066 0.000 0.747 241 L CB -0.399 41.708 42.059 0.080 0.000 0.896 241 L HN 0.285 nan 8.230 nan 0.000 0.432 242 E N -0.002 120.063 120.200 -0.225 0.000 2.110 242 E HA -0.197 4.154 4.350 0.001 0.000 0.193 242 E C 2.210 178.689 176.600 -0.201 0.000 0.988 242 E CA 1.304 57.498 56.400 -0.342 0.000 0.804 242 E CB 0.150 29.795 29.700 -0.092 0.000 0.745 242 E HN 0.253 nan 8.360 nan 0.000 0.458 243 V N 1.312 121.201 119.914 -0.042 0.000 2.295 243 V HA -0.282 3.838 4.120 0.001 0.000 0.246 243 V C 2.437 178.580 176.094 0.081 0.000 1.049 243 V CA 1.588 63.934 62.300 0.077 0.000 1.024 243 V CB -0.456 31.517 31.823 0.249 0.000 0.648 243 V HN 0.348 nan 8.190 nan 0.000 0.447 244 L N 0.080 121.361 121.223 0.096 0.000 2.017 244 L HA -0.176 4.165 4.340 0.001 0.000 0.208 244 L C 2.747 179.608 176.870 -0.015 0.000 1.073 244 L CA 1.740 56.632 54.840 0.087 0.000 0.745 244 L CB -0.888 41.221 42.059 0.083 0.000 0.894 244 L HN 0.364 nan 8.230 nan 0.000 0.432 245 A N -0.261 122.452 122.820 -0.179 0.000 1.933 245 A HA -0.220 4.101 4.320 0.001 0.000 0.218 245 A C 1.908 179.435 177.584 -0.095 0.000 1.175 245 A CA 1.909 53.823 52.037 -0.204 0.000 0.628 245 A CB -0.499 18.144 19.000 -0.595 0.000 0.814 245 A HN 0.351 nan 8.150 nan 0.000 0.444 246 D N 0.002 120.346 120.400 -0.093 0.000 2.144 246 D HA -0.090 4.550 4.640 0.001 0.000 0.199 246 D C 1.675 177.982 176.300 0.010 0.000 0.984 246 D CA 0.992 54.977 54.000 -0.026 0.000 0.834 246 D CB -0.245 40.547 40.800 -0.013 0.000 0.955 246 D HN 0.456 nan 8.370 nan 0.000 0.465 247 L N -0.659 120.580 121.223 0.027 0.000 2.554 247 L HA 0.161 4.502 4.340 0.001 0.000 0.226 247 L C 1.319 178.219 176.870 0.050 0.000 1.137 247 L CA 0.348 55.216 54.840 0.046 0.000 0.863 247 L CB -0.090 42.011 42.059 0.071 0.000 0.985 247 L HN 0.103 nan 8.230 nan 0.000 0.451 248 G N 0.776 109.602 108.800 0.044 0.000 2.176 248 G HA2 -0.274 3.686 3.960 0.001 0.000 0.252 248 G HA3 -0.274 3.686 3.960 0.001 0.000 0.252 248 G C 0.166 175.108 174.900 0.070 0.000 1.024 248 G CA -0.055 45.076 45.100 0.052 0.000 0.755 248 G HN 0.218 nan 8.290 nan 0.000 0.507 249 L N -1.401 119.874 121.223 0.088 0.000 2.475 249 L HA 0.469 4.809 4.340 0.001 0.000 0.253 249 L C 1.744 178.662 176.870 0.080 0.000 1.198 249 L CA -0.135 54.780 54.840 0.125 0.000 0.814 249 L CB 0.630 42.811 42.059 0.204 0.000 1.134 249 L HN 0.157 nan 8.230 nan 0.000 0.478 250 K N -1.190 119.262 120.400 0.087 0.000 2.399 250 K HA 0.197 4.518 4.320 0.001 0.000 0.196 250 K C -0.372 176.097 176.600 -0.217 0.000 1.103 250 K CA 0.062 56.325 56.287 -0.041 0.000 0.986 250 K CB 0.522 33.017 32.500 -0.007 0.000 0.952 250 K HN 0.429 nan 8.250 nan 0.000 0.541 251 H N -0.476 118.566 119.070 -0.048 0.000 2.637 251 H HA 0.558 5.114 4.556 0.001 0.000 0.363 251 H C -1.377 173.876 175.328 -0.124 0.000 1.131 251 H CA -0.708 55.279 56.048 -0.102 0.000 1.183 251 H CB 2.063 31.827 29.762 0.003 0.000 1.637 251 H HN 0.118 nan 8.280 nan 0.000 0.531 252 A N 3.355 126.164 122.820 -0.019 0.000 2.330 252 A HA 0.480 4.800 4.320 0.001 0.000 0.313 252 A C -0.671 176.878 177.584 -0.059 0.000 1.124 252 A CA -0.763 51.244 52.037 -0.050 0.000 0.774 252 A CB 0.799 19.782 19.000 -0.029 0.000 1.198 252 A HN 0.732 nan 8.150 nan 0.000 0.465 253 M N 3.591 123.148 119.600 -0.072 0.000 2.264 253 M HA 0.672 5.152 4.480 0.001 0.000 0.352 253 M C -1.758 174.509 176.300 -0.054 0.000 1.173 253 M CA -0.316 54.963 55.300 -0.036 0.000 1.075 253 M CB 1.098 33.707 32.600 0.015 0.000 1.621 253 M HN 0.389 nan 8.290 nan 0.000 0.457 254 V N 3.766 123.632 119.914 -0.079 0.000 2.686 254 V HA 0.279 4.399 4.120 0.001 0.000 0.306 254 V C -1.143 174.875 176.094 -0.127 0.000 1.065 254 V CA -0.932 61.305 62.300 -0.105 0.000 0.894 254 V CB 2.086 33.835 31.823 -0.123 0.000 1.004 254 V HN 0.763 nan 8.190 nan 0.000 0.424 255 D N 3.326 123.659 120.400 -0.111 0.000 2.455 255 D HA 0.106 4.746 4.640 0.001 0.000 0.234 255 D C 1.313 177.517 176.300 -0.160 0.000 1.224 255 D CA 0.102 54.038 54.000 -0.106 0.000 0.999 255 D CB 1.386 42.135 40.800 -0.085 0.000 1.072 255 D HN 0.491 nan 8.370 nan 0.000 0.514 256 V N 0.585 120.336 119.914 -0.272 0.000 2.427 256 V HA -0.210 3.910 4.120 0.001 0.000 0.248 256 V C 1.918 177.814 176.094 -0.331 0.000 1.051 256 V CA 0.921 62.977 62.300 -0.407 0.000 1.048 256 V CB -0.672 30.645 31.823 -0.842 0.000 0.666 256 V HN 0.279 nan 8.190 nan 0.000 0.456 257 V N 0.436 120.222 119.914 -0.212 0.000 2.307 257 V HA -0.163 3.957 4.120 0.001 0.000 0.245 257 V C 2.521 178.585 176.094 -0.051 0.000 1.045 257 V CA 2.484 64.753 62.300 -0.051 0.000 1.024 257 V CB -0.509 31.375 31.823 0.102 0.000 0.651 257 V HN 0.449 nan 8.190 nan 0.000 0.449 258 I N -0.178 120.366 120.570 -0.044 0.000 2.252 258 I HA -0.217 3.953 4.170 0.001 0.000 0.245 258 I C 2.561 178.646 176.117 -0.054 0.000 1.102 258 I CA 1.682 62.965 61.300 -0.028 0.000 1.385 258 I CB -0.526 37.459 38.000 -0.024 0.000 1.064 258 I HN 0.296 nan 8.210 nan 0.000 0.414 259 T N 0.280 114.781 114.554 -0.087 0.000 2.684 259 T HA 0.005 4.356 4.350 0.001 0.000 0.267 259 T C 0.916 175.569 174.700 -0.079 0.000 1.036 259 T CA 1.330 63.383 62.100 -0.078 0.000 1.148 259 T CB -0.547 68.267 68.868 -0.091 0.000 0.863 259 T HN 0.681 nan 8.240 nan 0.000 0.436 260 G N -0.849 107.853 108.800 -0.163 0.000 2.663 260 G HA2 -0.140 3.820 3.960 0.001 0.000 0.686 260 G HA3 -0.140 3.820 3.960 0.001 0.000 0.686 260 G C 0.106 174.905 174.900 -0.169 0.000 1.288 260 G CA -0.261 44.714 45.100 -0.208 0.000 0.836 260 G HN 0.375 nan 8.290 nan 0.000 0.584 261 W N 0.480 121.845 121.300 0.109 0.000 2.467 261 W HA 0.214 4.874 4.660 0.001 0.000 0.275 261 W C 2.536 179.111 176.519 0.093 0.000 1.239 261 W CA 1.045 58.455 57.345 0.109 0.000 1.266 261 W CB -0.096 29.409 29.460 0.075 0.000 1.112 261 W HN 0.925 nan 8.180 nan 0.000 0.576 262 G N 0.419 109.375 108.800 0.259 0.000 2.422 262 G HA2 -0.118 3.842 3.960 0.001 0.000 0.218 262 G HA3 -0.118 3.842 3.960 0.001 0.000 0.218 262 G C 1.505 176.489 174.900 0.139 0.000 1.146 262 G CA 1.261 46.464 45.100 0.172 0.000 0.769 262 G HN 0.293 nan 8.290 nan 0.000 0.547 263 A N -0.870 122.027 122.820 0.129 0.000 2.431 263 A HA 0.520 4.840 4.320 0.001 0.000 0.239 263 A C 1.878 179.566 177.584 0.173 0.000 1.230 263 A CA 0.006 52.127 52.037 0.139 0.000 0.928 263 A CB 0.069 19.130 19.000 0.103 0.000 1.006 263 A HN 0.237 nan 8.150 nan 0.000 0.520 264 L N 0.481 121.797 121.223 0.155 0.000 2.046 264 L HA -0.048 4.292 4.340 0.001 0.000 0.208 264 L C 2.326 179.292 176.870 0.159 0.000 1.077 264 L CA 2.185 57.105 54.840 0.135 0.000 0.747 264 L CB -0.671 41.478 42.059 0.149 0.000 0.896 264 L HN 0.531 nan 8.230 nan 0.000 0.432 265 R N -2.114 118.508 120.500 0.203 0.000 2.075 265 R HA -0.248 4.093 4.340 0.001 0.000 0.232 265 R C 2.417 178.804 176.300 0.145 0.000 1.126 265 R CA 1.675 57.883 56.100 0.180 0.000 0.963 265 R CB -0.557 29.852 30.300 0.181 0.000 0.858 265 R HN 0.435 nan 8.270 nan 0.000 0.435 266 Y N 0.835 121.167 120.300 0.053 0.000 2.181 266 Y HA -0.202 4.349 4.550 0.001 0.000 0.288 266 Y C 1.853 177.765 175.900 0.020 0.000 1.146 266 Y CA 1.464 59.581 58.100 0.027 0.000 1.164 266 Y CB -0.097 38.376 38.460 0.022 0.000 0.982 266 Y HN 0.027 nan 8.280 nan 0.000 0.515 267 I N 0.795 121.354 120.570 -0.019 0.000 2.226 267 I HA -0.271 3.900 4.170 0.001 0.000 0.245 267 I C 2.626 178.671 176.117 -0.119 0.000 1.100 267 I CA 1.478 62.712 61.300 -0.109 0.000 1.374 267 I CB -1.230 36.774 38.000 0.006 0.000 1.057 267 I HN 0.311 nan 8.210 nan 0.000 0.413 268 R N 1.297 121.770 120.500 -0.044 0.000 2.081 268 R HA -0.184 4.157 4.340 0.001 0.000 0.235 268 R C 1.593 177.861 176.300 -0.054 0.000 1.131 268 R CA 1.765 57.854 56.100 -0.018 0.000 0.960 268 R CB -0.365 29.961 30.300 0.043 0.000 0.856 268 R HN 0.300 nan 8.270 nan 0.000 0.436 269 D N 0.815 121.158 120.400 -0.094 0.000 2.144 269 D HA -0.142 4.499 4.640 0.001 0.000 0.200 269 D C 1.875 178.043 176.300 -0.220 0.000 0.978 269 D CA 0.616 54.542 54.000 -0.123 0.000 0.833 269 D CB -0.221 40.520 40.800 -0.098 0.000 0.961 269 D HN 0.132 nan 8.370 nan 0.000 0.470 270 L N 1.101 122.110 121.223 -0.357 0.000 2.017 270 L HA -0.071 4.270 4.340 0.001 0.000 0.208 270 L C 2.165 178.888 176.870 -0.244 0.000 1.073 270 L CA 1.698 56.288 54.840 -0.418 0.000 0.745 270 L CB -0.953 40.809 42.059 -0.495 0.000 0.894 270 L HN -0.022 nan 8.230 nan 0.000 0.432 271 A N -0.720 122.055 122.820 -0.076 0.000 1.908 271 A HA -0.147 4.174 4.320 0.001 0.000 0.218 271 A C 2.432 180.058 177.584 0.071 0.000 1.181 271 A CA 1.926 54.001 52.037 0.064 0.000 0.627 271 A CB -1.129 17.891 19.000 0.034 0.000 0.818 271 A HN 0.555 nan 8.150 nan 0.000 0.445 272 A N -0.111 122.714 122.820 0.010 0.000 1.933 272 A HA -0.164 4.157 4.320 0.001 0.000 0.218 272 A C 1.743 179.320 177.584 -0.012 0.000 1.175 272 A CA 1.849 53.902 52.037 0.027 0.000 0.628 272 A CB -0.532 18.462 19.000 -0.010 0.000 0.814 272 A HN 0.449 nan 8.150 nan 0.000 0.444 273 D N -1.386 118.947 120.400 -0.111 0.000 2.178 273 D HA -0.103 4.537 4.640 0.001 0.000 0.202 273 D C 1.185 177.433 176.300 -0.086 0.000 0.974 273 D CA 1.098 55.004 54.000 -0.157 0.000 0.841 273 D CB -0.313 40.309 40.800 -0.298 0.000 0.953 273 D HN 0.561 nan 8.370 nan 0.000 0.478 274 Y N 0.093 120.399 120.300 0.010 0.000 2.546 274 Y HA 0.239 4.790 4.550 0.001 0.000 0.287 274 Y C 1.795 177.731 175.900 0.059 0.000 1.158 274 Y CA 0.284 58.400 58.100 0.027 0.000 1.307 274 Y CB -0.139 38.330 38.460 0.015 0.000 1.036 274 Y HN 0.003 nan 8.280 nan 0.000 0.532 275 G N 0.719 109.653 108.800 0.224 0.000 2.198 275 G HA2 -0.276 3.684 3.960 0.001 0.000 0.257 275 G HA3 -0.276 3.684 3.960 0.001 0.000 0.257 275 G C -0.285 174.795 174.900 0.300 0.000 1.042 275 G CA 0.030 45.295 45.100 0.277 0.000 0.791 275 G HN 0.274 nan 8.290 nan 0.000 0.502 276 L N 0.218 121.570 121.223 0.215 0.000 2.295 276 L HA 0.751 5.091 4.340 0.001 0.000 0.285 276 L C 0.919 177.709 176.870 -0.133 0.000 1.035 276 L CA -0.567 54.267 54.840 -0.010 0.000 0.806 276 L CB 1.745 43.818 42.059 0.023 0.000 1.214 276 L HN 0.314 nan 8.230 nan 0.000 0.426 277 A N 4.608 127.022 122.820 -0.677 0.000 2.371 277 A HA 0.647 4.968 4.320 0.001 0.000 0.257 277 A C -0.301 177.096 177.584 -0.312 0.000 1.089 277 A CA -0.282 51.345 52.037 -0.682 0.000 0.794 277 A CB 0.165 18.416 19.000 -1.248 0.000 1.029 277 A HN 0.664 nan 8.150 nan 0.000 0.488 278 I N 1.701 122.195 120.570 -0.126 0.000 2.339 278 I HA 0.196 4.366 4.170 0.001 0.000 0.290 278 I C -0.241 175.817 176.117 -0.099 0.000 0.994 278 I CA -0.361 60.890 61.300 -0.082 0.000 1.191 278 I CB 1.284 39.249 38.000 -0.058 0.000 1.343 278 I HN 0.785 nan 8.210 nan 0.000 0.458 279 H N 5.024 123.936 119.070 -0.263 0.000 2.652 279 H HA 0.517 5.073 4.556 0.001 0.000 0.298 279 H C 0.111 175.301 175.328 -0.229 0.000 1.076 279 H CA -0.336 55.480 56.048 -0.386 0.000 1.360 279 H CB 1.181 30.465 29.762 -0.796 0.000 1.421 279 H HN 0.690 nan 8.280 nan 0.000 0.464 280 G N 4.699 113.148 108.800 -0.586 0.000 2.319 280 G HA2 0.145 4.105 3.960 0.001 0.000 0.308 280 G HA3 0.145 4.105 3.960 0.001 0.000 0.308 280 G C -1.022 173.581 174.900 -0.494 0.000 1.117 280 G CA -0.432 44.388 45.100 -0.467 0.000 0.903 280 G HN 0.741 nan 8.290 nan 0.000 0.436 281 H N 2.443 121.242 119.070 -0.452 0.000 2.458 281 H HA 0.258 4.814 4.556 0.001 0.000 0.330 281 H C 0.843 175.939 175.328 -0.387 0.000 1.111 281 H CA -0.563 55.188 56.048 -0.495 0.000 1.245 281 H CB 1.495 31.049 29.762 -0.347 0.000 1.456 281 H HN 0.658 nan 8.280 nan 0.000 0.488 282 R N 2.945 123.129 120.500 -0.527 0.000 2.466 282 R HA 0.398 4.739 4.340 0.001 0.000 0.279 282 R C 0.280 176.586 176.300 0.010 0.000 0.976 282 R CA -0.372 55.579 56.100 -0.248 0.000 1.081 282 R CB 0.192 30.280 30.300 -0.354 0.000 1.215 282 R HN 0.360 nan 8.270 nan 0.000 0.546 283 A N 1.840 124.751 122.820 0.151 0.000 2.598 283 A HA 0.037 4.357 4.320 0.001 0.000 0.239 283 A C 0.936 178.558 177.584 0.065 0.000 1.032 283 A CA 1.178 53.315 52.037 0.167 0.000 0.760 283 A CB -0.204 18.901 19.000 0.174 0.000 0.946 283 A HN 0.843 nan 8.150 nan 0.000 0.512 284 M N 0.444 120.038 119.600 -0.009 0.000 3.038 284 M HA -0.293 4.188 4.480 0.001 0.000 0.218 284 M C 1.022 177.176 176.300 -0.243 0.000 0.566 284 M CA 1.962 57.221 55.300 -0.068 0.000 0.836 284 M CB -2.025 30.591 32.600 0.026 0.000 2.977 284 M HN 1.285 nan 8.290 nan 0.000 0.299 285 H N -0.169 118.719 119.070 -0.302 0.000 2.387 285 H HA 0.236 4.792 4.556 0.001 0.000 0.299 285 H C 1.697 176.546 175.328 -0.799 0.000 1.099 285 H CA 2.155 57.795 56.048 -0.680 0.000 1.315 285 H CB -0.659 28.886 29.762 -0.361 0.000 1.380 285 H HN 0.515 nan 8.280 nan 0.000 0.513 286 A N 1.175 123.189 122.820 -1.343 0.000 2.172 286 A HA 0.100 4.421 4.320 0.001 0.000 0.216 286 A C 2.578 179.897 177.584 -0.442 0.000 1.154 286 A CA 1.041 52.567 52.037 -0.852 0.000 0.701 286 A CB -1.123 17.463 19.000 -0.691 0.000 0.789 286 A HN 0.733 nan 8.150 nan 0.000 0.465 287 A N -0.507 122.074 122.820 -0.399 0.000 2.019 287 A HA 0.075 4.396 4.320 0.001 0.000 0.219 287 A C 1.559 179.133 177.584 -0.018 0.000 1.164 287 A CA 1.630 53.584 52.037 -0.138 0.000 0.644 287 A CB -0.586 18.409 19.000 -0.009 0.000 0.805 287 A HN 1.190 nan 8.150 nan 0.000 0.449 288 F N -3.331 116.595 119.950 -0.041 0.000 2.871 288 F HA 0.220 4.747 4.527 0.001 0.000 0.344 288 F C 1.463 177.253 175.800 -0.017 0.000 1.078 288 F CA 0.593 58.568 58.000 -0.042 0.000 1.149 288 F CB -0.470 38.478 39.000 -0.088 0.000 1.087 288 F HN 0.027 nan 8.300 nan 0.000 0.557 289 T N -2.591 111.856 114.554 -0.179 0.000 3.044 289 T HA 0.174 4.525 4.350 0.001 0.000 0.250 289 T C 1.784 176.493 174.700 0.015 0.000 1.081 289 T CA 0.494 62.600 62.100 0.010 0.000 1.040 289 T CB -0.100 68.811 68.868 0.071 0.000 0.962 289 T HN 0.372 nan 8.240 nan 0.000 0.506 290 R N 1.395 121.873 120.500 -0.036 0.000 2.075 290 R HA 0.128 4.469 4.340 0.001 0.000 0.226 290 R C 0.649 176.962 176.300 0.022 0.000 1.114 290 R CA 0.369 56.458 56.100 -0.018 0.000 0.972 290 R CB -0.130 30.136 30.300 -0.056 0.000 0.869 290 R HN 0.262 nan 8.270 nan 0.000 0.437 291 N N 1.178 119.913 118.700 0.059 0.000 2.452 291 N HA 0.029 4.770 4.740 0.001 0.000 0.266 291 N C -2.092 173.469 175.510 0.084 0.000 1.175 291 N CA -1.791 51.323 53.050 0.107 0.000 0.945 291 N CB 1.648 40.241 38.487 0.176 0.000 1.063 291 N HN 0.011 nan 8.380 nan 0.000 0.472 292 P HA 0.027 nan 4.420 nan 0.000 0.233 292 P C -0.102 177.060 177.300 -0.231 0.000 1.167 292 P CA 0.982 63.978 63.100 -0.172 0.000 0.770 292 P CB 0.066 31.571 31.700 -0.325 0.000 0.837 293 Y N -2.604 117.784 120.300 0.147 0.000 2.481 293 Y HA 0.327 4.877 4.550 0.001 0.000 0.247 293 Y C 0.462 176.532 175.900 0.284 0.000 1.151 293 Y CA -0.173 58.041 58.100 0.190 0.000 1.238 293 Y CB 0.219 38.774 38.460 0.159 0.000 1.179 293 Y HN -0.022 nan 8.280 nan 0.000 0.524 294 H N -0.975 118.244 119.070 0.249 0.000 3.151 294 H HA 0.540 5.097 4.556 0.001 0.000 0.333 294 H C 0.012 175.443 175.328 0.171 0.000 1.093 294 H CA -0.196 55.994 56.048 0.238 0.000 1.342 294 H CB 1.012 30.898 29.762 0.207 0.000 1.983 294 H HN 0.244 nan 8.280 nan 0.000 0.503 295 G N 2.415 111.034 108.800 -0.301 0.000 2.295 295 G HA2 -0.026 3.934 3.960 0.001 0.000 0.195 295 G HA3 -0.026 3.934 3.960 0.001 0.000 0.195 295 G C -1.470 173.385 174.900 -0.076 0.000 1.269 295 G CA -0.361 44.557 45.100 -0.303 0.000 1.170 295 G HN 0.639 nan 8.290 nan 0.000 0.511 296 I N 1.162 121.788 120.570 0.093 0.000 2.447 296 I HA 0.498 4.669 4.170 0.001 0.000 0.287 296 I C 0.693 176.958 176.117 0.247 0.000 1.023 296 I CA -0.633 60.787 61.300 0.200 0.000 1.083 296 I CB 1.944 40.043 38.000 0.165 0.000 1.245 296 I HN 0.593 nan 8.210 nan 0.000 0.434 297 S N 4.388 120.194 115.700 0.177 0.000 2.568 297 S HA 0.039 4.510 4.470 0.001 0.000 0.282 297 S C 1.076 175.785 174.600 0.180 0.000 1.338 297 S CA -0.353 57.940 58.200 0.155 0.000 1.045 297 S CB 0.599 63.882 63.200 0.139 0.000 0.873 297 S HN 0.645 nan 8.310 nan 0.000 0.516 298 M N 5.226 124.913 119.600 0.146 0.000 2.358 298 M HA 0.023 4.503 4.480 0.001 0.000 0.264 298 M C 1.205 177.555 176.300 0.084 0.000 1.064 298 M CA 1.543 56.901 55.300 0.098 0.000 1.093 298 M CB -0.689 31.926 32.600 0.024 0.000 1.401 298 M HN 0.831 nan 8.290 nan 0.000 0.440 299 F N -0.614 119.321 119.950 -0.026 0.000 2.126 299 F HA -0.198 4.330 4.527 0.001 0.000 0.299 299 F C 1.825 177.568 175.800 -0.094 0.000 1.096 299 F CA 1.815 59.766 58.000 -0.082 0.000 1.255 299 F CB -0.408 38.558 39.000 -0.056 0.000 0.997 299 F HN -0.026 nan 8.300 nan 0.000 0.479 300 V N -0.083 119.896 119.914 0.108 0.000 2.295 300 V HA -0.289 3.831 4.120 0.001 0.000 0.246 300 V C 2.347 178.361 176.094 -0.132 0.000 1.049 300 V CA 1.501 63.776 62.300 -0.042 0.000 1.024 300 V CB -0.734 31.090 31.823 0.002 0.000 0.648 300 V HN 0.260 nan 8.190 nan 0.000 0.447 301 L N 0.490 121.693 121.223 -0.034 0.000 2.012 301 L HA -0.161 4.179 4.340 0.001 0.000 0.210 301 L C 2.620 179.405 176.870 -0.143 0.000 1.073 301 L CA 2.362 57.153 54.840 -0.081 0.000 0.748 301 L CB -1.347 40.791 42.059 0.132 0.000 0.891 301 L HN 0.303 nan 8.230 nan 0.000 0.431 302 A N -0.869 121.889 122.820 -0.103 0.000 1.883 302 A HA -0.292 4.028 4.320 0.001 0.000 0.217 302 A C 2.455 179.916 177.584 -0.204 0.000 1.186 302 A CA 2.150 54.109 52.037 -0.129 0.000 0.624 302 A CB -0.556 18.302 19.000 -0.237 0.000 0.822 302 A HN 0.416 nan 8.150 nan 0.000 0.444 303 K N -0.329 119.876 120.400 -0.325 0.000 2.026 303 K HA -0.078 4.242 4.320 0.001 0.000 0.208 303 K C 1.951 178.407 176.600 -0.240 0.000 1.048 303 K CA 1.480 57.598 56.287 -0.282 0.000 0.929 303 K CB -0.333 31.950 32.500 -0.361 0.000 0.713 303 K HN 0.478 nan 8.250 nan 0.000 0.439 304 L N 0.037 121.085 121.223 -0.292 0.000 2.046 304 L HA -0.200 4.141 4.340 0.001 0.000 0.208 304 L C 2.444 179.250 176.870 -0.107 0.000 1.077 304 L CA 1.206 55.877 54.840 -0.280 0.000 0.747 304 L CB -0.593 41.289 42.059 -0.295 0.000 0.896 304 L HN 0.221 nan 8.230 nan 0.000 0.432 305 Y N -0.182 120.144 120.300 0.044 0.000 2.242 305 Y HA -0.189 4.361 4.550 0.001 0.000 0.291 305 Y C 2.787 178.658 175.900 -0.047 0.000 1.137 305 Y CA 0.971 59.083 58.100 0.019 0.000 1.181 305 Y CB -0.658 37.782 38.460 -0.033 0.000 0.989 305 Y HN 0.106 nan 8.280 nan 0.000 0.527 306 R N 0.470 120.995 120.500 0.042 0.000 2.073 306 R HA -0.163 4.178 4.340 0.001 0.000 0.234 306 R C 2.012 178.287 176.300 -0.042 0.000 1.134 306 R CA 1.574 57.649 56.100 -0.042 0.000 0.952 306 R CB -0.546 29.665 30.300 -0.148 0.000 0.850 306 R HN 0.343 nan 8.270 nan 0.000 0.433 307 L N 0.464 121.610 121.223 -0.128 0.000 2.046 307 L HA -0.188 4.152 4.340 0.001 0.000 0.208 307 L C 2.529 179.348 176.870 -0.085 0.000 1.077 307 L CA 1.275 55.950 54.840 -0.275 0.000 0.747 307 L CB -0.378 41.142 42.059 -0.898 0.000 0.896 307 L HN 0.264 nan 8.230 nan 0.000 0.432 308 I N -0.456 120.126 120.570 0.021 0.000 2.179 308 I HA -0.199 3.971 4.170 0.001 0.000 0.242 308 I C 1.428 177.658 176.117 0.189 0.000 1.088 308 I CA 1.498 62.957 61.300 0.265 0.000 1.357 308 I CB -0.379 37.814 38.000 0.321 0.000 1.051 308 I HN 0.511 nan 8.210 nan 0.000 0.409 309 G N 0.581 109.454 108.800 0.121 0.000 2.165 309 G HA2 -0.074 3.887 3.960 0.001 0.000 0.144 309 G HA3 -0.074 3.887 3.960 0.001 0.000 0.144 309 G C -0.014 174.919 174.900 0.055 0.000 1.049 309 G CA -0.773 44.377 45.100 0.083 0.000 0.741 309 G HN 0.044 nan 8.290 nan 0.000 0.493 310 I N 1.693 122.287 120.570 0.040 0.000 2.517 310 I HA 0.161 4.331 4.170 0.001 0.000 0.285 310 I C 0.909 177.016 176.117 -0.017 0.000 1.106 310 I CA -0.110 61.177 61.300 -0.022 0.000 1.402 310 I CB 0.535 38.484 38.000 -0.085 0.000 1.399 310 I HN 0.110 nan 8.210 nan 0.000 0.535 311 D N 4.786 125.181 120.400 -0.009 0.000 2.194 311 D HA -0.053 4.588 4.640 0.001 0.000 0.204 311 D C 0.328 176.655 176.300 0.045 0.000 0.964 311 D CA 1.165 55.188 54.000 0.038 0.000 0.846 311 D CB 0.565 41.408 40.800 0.070 0.000 0.962 311 D HN 0.622 nan 8.370 nan 0.000 0.490 312 Q N 0.119 119.900 119.800 -0.031 0.000 2.331 312 Q HA 0.604 4.945 4.340 0.001 0.000 0.272 312 Q C -1.408 174.467 176.000 -0.208 0.000 1.062 312 Q CA -0.609 55.169 55.803 -0.041 0.000 0.806 312 Q CB 3.149 31.877 28.738 -0.018 0.000 1.312 312 Q HN -0.064 nan 8.270 nan 0.000 0.431 313 L N 1.138 122.267 121.223 -0.156 0.000 2.455 313 L HA 0.391 4.731 4.340 0.001 0.000 0.264 313 L C -1.259 175.539 176.870 -0.120 0.000 0.968 313 L CA -0.262 54.471 54.840 -0.178 0.000 0.827 313 L CB 1.871 43.855 42.059 -0.125 0.000 1.317 313 L HN 0.687 nan 8.230 nan 0.000 0.407 314 H N 3.940 122.833 119.070 -0.295 0.000 2.803 314 H HA 0.288 4.845 4.556 0.001 0.000 0.330 314 H C 0.481 175.681 175.328 -0.213 0.000 1.057 314 H CA 0.549 56.458 56.048 -0.233 0.000 1.458 314 H CB 1.617 31.187 29.762 -0.319 0.000 1.470 314 H HN 0.615 nan 8.280 nan 0.000 0.560 315 V N 0.102 119.974 119.914 -0.069 0.000 3.451 315 V HA 0.461 4.581 4.120 0.001 0.000 0.288 315 V C 0.830 176.889 176.094 -0.059 0.000 1.502 315 V CA 0.375 62.627 62.300 -0.081 0.000 1.026 315 V CB 0.469 32.254 31.823 -0.064 0.000 0.840 315 V HN 1.053 nan 8.190 nan 0.000 0.437 316 G N 1.304 110.081 108.800 -0.039 0.000 2.434 316 G HA2 0.109 4.069 3.960 0.001 0.000 0.671 316 G HA3 0.109 4.069 3.960 0.001 0.000 0.671 316 G C 0.090 174.983 174.900 -0.012 0.000 1.280 316 G CA 0.302 45.395 45.100 -0.012 0.000 0.975 316 G HN 1.257 nan 8.290 nan 0.000 0.510 317 T N -2.720 111.832 114.554 -0.004 0.000 3.228 317 T HA 0.658 5.008 4.350 0.001 0.000 0.278 317 T C 1.379 176.072 174.700 -0.011 0.000 1.014 317 T CA 1.517 63.609 62.100 -0.013 0.000 0.904 317 T CB 0.386 69.245 68.868 -0.015 0.000 1.110 317 T HN 2.654 nan 8.240 nan 0.000 0.541 318 A N 0.341 123.159 122.820 -0.005 0.000 2.748 318 A HA 0.123 4.444 4.320 0.001 0.000 0.297 318 A C 1.874 179.457 177.584 -0.001 0.000 1.508 318 A CA 1.140 53.176 52.037 -0.001 0.000 0.799 318 A CB -2.152 16.846 19.000 -0.003 0.000 1.011 318 A HN 2.235 nan 8.150 nan 0.000 0.500 319 G N -3.242 105.559 108.800 0.002 0.000 2.217 319 G HA2 0.082 4.042 3.960 0.001 0.000 0.246 319 G HA3 0.082 4.042 3.960 0.001 0.000 0.246 319 G C 1.339 176.241 174.900 0.002 0.000 0.990 319 G CA 1.232 46.335 45.100 0.005 0.000 0.627 319 G HN 2.258 nan 8.290 nan 0.000 0.522 320 A N 0.242 123.056 122.820 -0.010 0.000 1.975 320 A HA 0.631 4.951 4.320 0.001 0.000 0.215 320 A C 1.876 179.447 177.584 -0.022 0.000 1.170 320 A CA 2.046 54.070 52.037 -0.022 0.000 0.656 320 A CB -0.364 18.606 19.000 -0.050 0.000 0.821 320 A HN 1.720 nan 8.150 nan 0.000 0.449 321 G N -0.584 108.207 108.800 -0.015 0.000 2.531 321 G HA2 0.376 4.337 3.960 0.001 0.000 0.281 321 G HA3 0.376 4.337 3.960 0.001 0.000 0.281 321 G C 0.694 175.601 174.900 0.011 0.000 1.382 321 G CA 0.167 45.261 45.100 -0.009 0.000 1.045 321 G HN 0.383 nan 8.290 nan 0.000 0.533 322 K N -1.332 119.078 120.400 0.017 0.000 2.400 322 K HA 0.201 4.522 4.320 0.001 0.000 0.194 322 K C 0.238 176.854 176.600 0.027 0.000 1.033 322 K CA 0.222 56.524 56.287 0.025 0.000 1.021 322 K CB -0.121 32.395 32.500 0.026 0.000 0.808 322 K HN 0.229 nan 8.250 nan 0.000 0.505 323 L N 2.135 123.376 121.223 0.030 0.000 2.325 323 L HA 0.284 4.625 4.340 0.001 0.000 0.278 323 L C 0.224 177.113 176.870 0.031 0.000 1.023 323 L CA -1.080 53.779 54.840 0.033 0.000 0.811 323 L CB 1.644 43.733 42.059 0.051 0.000 1.249 323 L HN 0.117 nan 8.230 nan 0.000 0.431 324 E N 1.937 122.152 120.200 0.025 0.000 2.452 324 E HA 0.284 4.635 4.350 0.001 0.000 0.261 324 E C -0.233 176.387 176.600 0.032 0.000 0.987 324 E CA 0.352 56.766 56.400 0.023 0.000 0.926 324 E CB 1.069 30.777 29.700 0.013 0.000 0.934 324 E HN 0.779 nan 8.360 nan 0.000 0.452 325 G N 4.357 113.171 108.800 0.023 0.000 2.110 325 G HA2 0.032 3.993 3.960 0.001 0.000 0.218 325 G HA3 0.032 3.993 3.960 0.001 0.000 0.218 325 G C -0.801 174.105 174.900 0.012 0.000 2.460 325 G CA -0.755 44.357 45.100 0.020 0.000 0.838 325 G HN 0.464 nan 8.290 nan 0.000 0.534 326 E N 0.993 121.197 120.200 0.006 0.000 2.392 326 E HA 0.268 4.618 4.350 0.001 0.000 0.259 326 E C 1.549 178.153 176.600 0.007 0.000 1.108 326 E CA -0.593 55.811 56.400 0.005 0.000 0.916 326 E CB 1.498 31.198 29.700 0.001 0.000 0.989 326 E HN 0.498 nan 8.360 nan 0.000 0.432 327 R N 1.561 122.066 120.500 0.008 0.000 2.112 327 R HA -0.241 4.099 4.340 0.001 0.000 0.242 327 R C 1.640 177.950 176.300 0.016 0.000 1.137 327 R CA 2.492 58.599 56.100 0.010 0.000 0.944 327 R CB -0.273 30.033 30.300 0.010 0.000 0.857 327 R HN 0.714 nan 8.270 nan 0.000 0.435 328 D N 0.154 120.565 120.400 0.019 0.000 2.117 328 D HA -0.184 4.456 4.640 0.001 0.000 0.197 328 D C 1.897 178.217 176.300 0.033 0.000 0.987 328 D CA 1.224 55.242 54.000 0.030 0.000 0.829 328 D CB -0.454 40.365 40.800 0.032 0.000 0.961 328 D HN 0.286 nan 8.370 nan 0.000 0.460 329 I N 1.297 121.875 120.570 0.014 0.000 2.179 329 I HA -0.200 3.971 4.170 0.001 0.000 0.242 329 I C 2.556 178.694 176.117 0.035 0.000 1.088 329 I CA 1.413 62.723 61.300 0.017 0.000 1.357 329 I CB -1.034 36.961 38.000 -0.008 0.000 1.051 329 I HN 0.043 nan 8.210 nan 0.000 0.409 330 T N 0.687 115.253 114.554 0.021 0.000 2.788 330 T HA -0.117 4.234 4.350 0.001 0.000 0.268 330 T C 2.062 176.776 174.700 0.024 0.000 1.044 330 T CA 1.387 63.496 62.100 0.014 0.000 1.139 330 T CB -0.371 68.500 68.868 0.005 0.000 0.867 330 T HN 0.244 nan 8.240 nan 0.000 0.454 331 I N 0.930 121.521 120.570 0.035 0.000 2.226 331 I HA -0.196 3.975 4.170 0.001 0.000 0.245 331 I C 2.850 179.013 176.117 0.077 0.000 1.100 331 I CA 1.093 62.421 61.300 0.047 0.000 1.374 331 I CB -0.340 37.689 38.000 0.048 0.000 1.057 331 I HN 0.174 nan 8.210 nan 0.000 0.413 332 Q N 0.558 120.418 119.800 0.100 0.000 2.084 332 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 332 Q C 1.962 178.057 176.000 0.158 0.000 0.978 332 Q CA 1.305 57.207 55.803 0.166 0.000 0.844 332 Q CB -0.695 28.089 28.738 0.078 0.000 0.898 332 Q HN 0.521 nan 8.270 nan 0.000 0.426 333 N N 1.003 119.754 118.700 0.084 0.000 2.069 333 N HA -0.147 4.594 4.740 0.001 0.000 0.191 333 N C 1.661 177.121 175.510 -0.085 0.000 1.031 333 N CA 1.688 54.719 53.050 -0.031 0.000 0.852 333 N CB -0.433 38.039 38.487 -0.026 0.000 1.018 333 N HN 0.286 nan 8.380 nan 0.000 0.423 334 A N 1.331 124.133 122.820 -0.030 0.000 1.933 334 A HA -0.090 4.231 4.320 0.001 0.000 0.218 334 A C 2.264 179.825 177.584 -0.039 0.000 1.175 334 A CA 1.100 53.116 52.037 -0.035 0.000 0.628 334 A CB -0.356 18.642 19.000 -0.004 0.000 0.814 334 A HN 0.233 nan 8.150 nan 0.000 0.444 335 R N -1.264 119.251 120.500 0.024 0.000 2.073 335 R HA -0.075 4.266 4.340 0.001 0.000 0.234 335 R C 1.881 178.195 176.300 0.023 0.000 1.134 335 R CA 1.470 57.629 56.100 0.097 0.000 0.952 335 R CB -0.447 30.028 30.300 0.291 0.000 0.850 335 R HN 0.483 nan 8.270 nan 0.000 0.433 336 I N 0.886 121.359 120.570 -0.161 0.000 2.830 336 I HA -0.139 4.031 4.170 0.001 0.000 0.263 336 I C 1.700 177.551 176.117 -0.444 0.000 1.230 336 I CA 1.094 62.154 61.300 -0.401 0.000 1.480 336 I CB 0.054 37.441 38.000 -1.021 0.000 1.095 336 I HN 0.125 nan 8.210 nan 0.000 0.455 337 L N -0.843 120.179 121.223 -0.334 0.000 2.209 337 L HA -0.027 4.314 4.340 0.001 0.000 0.207 337 L C 2.335 179.007 176.870 -0.331 0.000 1.094 337 L CA 0.794 55.444 54.840 -0.316 0.000 0.790 337 L CB -0.296 41.647 42.059 -0.193 0.000 0.932 337 L HN 0.106 nan 8.230 nan 0.000 0.447 338 R N -0.764 119.580 120.500 -0.259 0.000 2.250 338 R HA 0.134 4.474 4.340 0.001 0.000 0.194 338 R C 0.170 176.346 176.300 -0.205 0.000 0.927 338 R CA -0.037 55.934 56.100 -0.216 0.000 1.052 338 R CB 0.484 30.701 30.300 -0.139 0.000 1.055 338 R HN 0.292 nan 8.270 nan 0.000 0.537 339 E N 0.752 120.847 120.200 -0.175 0.000 2.301 339 E HA 0.030 4.381 4.350 0.001 0.000 0.275 339 E C 0.463 177.035 176.600 -0.047 0.000 1.030 339 E CA -0.091 56.281 56.400 -0.046 0.000 0.852 339 E CB 1.548 31.317 29.700 0.115 0.000 1.060 339 E HN 0.080 nan 8.360 nan 0.000 0.401 340 S N 1.760 117.493 115.700 0.056 0.000 2.501 340 S HA -0.093 4.378 4.470 0.001 0.000 0.220 340 S C 0.562 175.320 174.600 0.263 0.000 0.997 340 S CA 0.407 58.684 58.200 0.129 0.000 0.919 340 S CB -0.003 63.234 63.200 0.063 0.000 0.778 340 S HN 0.666 nan 8.310 nan 0.000 0.523 341 H N -0.230 118.934 119.070 0.158 0.000 2.852 341 H HA 0.317 4.874 4.556 0.001 0.000 0.274 341 H C -1.558 173.877 175.328 0.178 0.000 1.321 341 H CA -1.020 55.111 56.048 0.138 0.000 1.582 341 H CB 0.249 30.024 29.762 0.021 0.000 1.699 341 H HN 0.350 nan 8.280 nan 0.000 0.546 342 Y N 4.237 124.767 120.300 0.383 0.000 2.465 342 Y HA 0.186 4.737 4.550 0.001 0.000 0.331 342 Y C -0.677 175.406 175.900 0.306 0.000 1.102 342 Y CA 0.250 58.536 58.100 0.310 0.000 1.358 342 Y CB 0.376 39.041 38.460 0.342 0.000 1.213 342 Y HN 0.448 nan 8.280 nan 0.000 0.525 343 K N 9.026 129.191 120.400 -0.392 0.000 2.502 343 K HA 0.328 4.648 4.320 0.001 0.000 0.254 343 K C -2.663 173.621 176.600 -0.526 0.000 0.947 343 K CA -2.027 54.090 56.287 -0.282 0.000 0.834 343 K CB 1.495 33.894 32.500 -0.169 0.000 1.112 343 K HN 0.475 nan 8.250 nan 0.000 0.427 344 P HA 0.013 nan 4.420 nan 0.000 0.272 344 P C -0.700 176.546 177.300 -0.090 0.000 1.223 344 P CA -0.207 62.815 63.100 -0.129 0.000 0.784 344 P CB 0.631 32.409 31.700 0.131 0.000 0.923 345 D N 0.811 121.187 120.400 -0.041 0.000 2.382 345 D HA 0.080 4.721 4.640 0.001 0.000 0.240 345 D C 1.789 178.073 176.300 -0.026 0.000 1.146 345 D CA 0.161 54.142 54.000 -0.031 0.000 0.897 345 D CB 0.216 41.015 40.800 -0.001 0.000 1.197 345 D HN 0.520 nan 8.370 nan 0.000 0.432 346 E N 1.705 121.885 120.200 -0.032 0.000 2.219 346 E HA -0.245 4.105 4.350 0.001 0.000 0.198 346 E C 1.165 177.737 176.600 -0.046 0.000 0.998 346 E CA 1.605 57.983 56.400 -0.037 0.000 0.818 346 E CB -0.796 28.886 29.700 -0.031 0.000 0.741 346 E HN 0.577 nan 8.360 nan 0.000 0.477 347 N N 0.171 118.850 118.700 -0.036 0.000 2.280 347 N HA -0.007 4.734 4.740 0.001 0.000 0.192 347 N C -0.309 175.160 175.510 -0.069 0.000 1.109 347 N CA 0.473 53.493 53.050 -0.049 0.000 0.855 347 N CB 0.228 38.702 38.487 -0.021 0.000 0.974 347 N HN 0.255 nan 8.380 nan 0.000 0.482 348 D N 1.245 121.619 120.400 -0.044 0.000 2.352 348 D HA 0.029 4.670 4.640 0.001 0.000 0.245 348 D C 1.146 177.334 176.300 -0.186 0.000 1.224 348 D CA -0.380 53.605 54.000 -0.025 0.000 0.879 348 D CB 1.426 42.292 40.800 0.110 0.000 1.057 348 D HN 0.046 nan 8.370 nan 0.000 0.491 349 V N 2.030 121.674 119.914 -0.449 0.000 3.647 349 V HA 0.197 4.318 4.120 0.001 0.000 0.279 349 V C 0.890 176.565 176.094 -0.698 0.000 1.314 349 V CA 0.310 62.222 62.300 -0.646 0.000 1.125 349 V CB -0.946 30.330 31.823 -0.913 0.000 0.907 349 V HN 0.282 nan 8.190 nan 0.000 0.434 350 F N 0.564 120.284 119.950 -0.384 0.000 2.500 350 F HA 0.426 4.954 4.527 0.001 0.000 0.285 350 F C 1.231 176.624 175.800 -0.677 0.000 1.088 350 F CA -0.053 57.577 58.000 -0.617 0.000 1.432 350 F CB -0.147 38.269 39.000 -0.974 0.000 1.131 350 F HN 0.311 nan 8.300 nan 0.000 0.582 351 H N -0.352 118.705 119.070 -0.021 0.000 2.569 351 H HA 0.642 5.199 4.556 0.001 0.000 0.357 351 H C -0.655 174.731 175.328 0.096 0.000 1.153 351 H CA -0.847 55.157 56.048 -0.074 0.000 1.193 351 H CB 1.742 31.347 29.762 -0.261 0.000 1.602 351 H HN -0.168 nan 8.280 nan 0.000 0.523 352 L N 0.763 122.154 121.223 0.280 0.000 2.334 352 L HA 0.310 4.651 4.340 0.001 0.000 0.270 352 L C 0.475 177.569 176.870 0.374 0.000 1.018 352 L CA -0.911 54.065 54.840 0.227 0.000 0.811 352 L CB 1.536 43.665 42.059 0.115 0.000 1.271 352 L HN 0.639 nan 8.230 nan 0.000 0.443 353 E N 1.622 121.976 120.200 0.257 0.000 2.413 353 E HA 0.025 4.376 4.350 0.001 0.000 0.263 353 E C -0.925 175.882 176.600 0.345 0.000 1.015 353 E CA -0.073 56.514 56.400 0.311 0.000 0.916 353 E CB 0.768 30.584 29.700 0.194 0.000 0.947 353 E HN 0.430 nan 8.360 nan 0.000 0.440 354 Q N 3.415 123.414 119.800 0.332 0.000 2.309 354 Q HA 0.242 4.583 4.340 0.001 0.000 0.254 354 Q C -1.779 174.114 176.000 -0.178 0.000 0.938 354 Q CA -0.558 55.302 55.803 0.095 0.000 0.789 354 Q CB 1.169 29.877 28.738 -0.051 0.000 1.313 354 Q HN 0.364 nan 8.270 nan 0.000 0.438 355 K N 3.184 123.367 120.400 -0.361 0.000 2.218 355 K HA 0.304 4.625 4.320 0.001 0.000 0.276 355 K C -0.340 175.975 176.600 -0.476 0.000 1.022 355 K CA -0.133 55.819 56.287 -0.559 0.000 0.946 355 K CB 0.686 32.666 32.500 -0.866 0.000 1.000 355 K HN 0.595 nan 8.250 nan 0.000 0.468 356 F N 1.264 121.090 119.950 -0.207 0.000 2.678 356 F HA 0.105 4.633 4.527 0.001 0.000 0.305 356 F C 0.157 176.017 175.800 0.099 0.000 1.090 356 F CA -0.279 57.715 58.000 -0.010 0.000 1.272 356 F CB -0.122 38.860 39.000 -0.031 0.000 1.060 356 F HN 0.641 nan 8.300 nan 0.000 0.576 357 Y N -0.902 119.459 120.300 0.102 0.000 2.815 357 Y HA -0.500 4.050 4.550 0.001 0.000 0.471 357 Y C 2.151 178.098 175.900 0.079 0.000 1.140 357 Y CA 1.292 59.431 58.100 0.064 0.000 2.728 357 Y CB -1.861 36.614 38.460 0.025 0.000 1.169 357 Y HN -0.153 nan 8.280 nan 0.000 0.620 358 S N 0.322 116.176 115.700 0.257 0.000 2.562 358 S HA 0.150 4.621 4.470 0.001 0.000 0.221 358 S C 0.326 174.996 174.600 0.116 0.000 0.975 358 S CA 0.074 58.359 58.200 0.141 0.000 0.918 358 S CB -0.259 63.002 63.200 0.102 0.000 0.772 358 S HN 0.213 nan 8.310 nan 0.000 0.531 359 I N 3.684 124.354 120.570 0.167 0.000 2.664 359 I HA 0.032 4.202 4.170 0.001 0.000 0.284 359 I C 0.697 176.834 176.117 0.033 0.000 1.154 359 I CA 0.322 61.699 61.300 0.129 0.000 1.402 359 I CB -0.359 37.778 38.000 0.228 0.000 1.395 359 I HN 0.095 nan 8.210 nan 0.000 0.545 360 K N 4.383 124.780 120.400 -0.005 0.000 2.276 360 K HA 0.339 4.660 4.320 0.001 0.000 0.259 360 K C 0.360 176.887 176.600 -0.123 0.000 1.001 360 K CA -0.451 55.804 56.287 -0.052 0.000 0.927 360 K CB 0.544 33.021 32.500 -0.038 0.000 0.969 360 K HN 0.735 nan 8.250 nan 0.000 0.490 361 A N 1.149 123.877 122.820 -0.153 0.000 2.425 361 A HA 0.425 4.746 4.320 0.001 0.000 0.249 361 A C -0.185 177.290 177.584 -0.182 0.000 1.084 361 A CA -0.213 51.697 52.037 -0.213 0.000 0.781 361 A CB 0.300 19.169 19.000 -0.218 0.000 1.019 361 A HN 0.710 nan 8.150 nan 0.000 0.490 362 A N 1.443 124.154 122.820 -0.182 0.000 2.306 362 A HA 0.665 4.985 4.320 0.001 0.000 0.330 362 A C -0.641 176.897 177.584 -0.076 0.000 1.146 362 A CA -0.463 51.512 52.037 -0.102 0.000 0.827 362 A CB 0.288 19.236 19.000 -0.086 0.000 1.178 362 A HN 0.725 nan 8.150 nan 0.000 0.490 363 F N 2.517 122.425 119.950 -0.070 0.000 2.438 363 F HA 0.362 4.889 4.527 0.001 0.000 0.360 363 F C -2.026 173.724 175.800 -0.084 0.000 1.118 363 F CA -2.187 55.777 58.000 -0.059 0.000 1.164 363 F CB 0.883 39.863 39.000 -0.033 0.000 1.131 363 F HN 0.249 nan 8.300 nan 0.000 0.527 364 P HA 0.113 nan 4.420 nan 0.000 0.271 364 P C -0.801 176.515 177.300 0.027 0.000 1.216 364 P CA 0.042 63.177 63.100 0.058 0.000 0.771 364 P CB 0.617 32.337 31.700 0.034 0.000 0.864 365 T N 1.789 116.283 114.554 -0.099 0.000 2.792 365 T HA 0.376 4.727 4.350 0.001 0.000 0.280 365 T C -0.224 174.342 174.700 -0.225 0.000 0.990 365 T CA -0.401 61.571 62.100 -0.213 0.000 0.960 365 T CB 0.730 69.333 68.868 -0.443 0.000 0.939 365 T HN 0.129 nan 8.240 nan 0.000 0.439 366 S N 2.447 118.065 115.700 -0.135 0.000 2.437 366 S HA 0.733 5.203 4.470 0.001 0.000 0.305 366 S C -0.598 173.967 174.600 -0.059 0.000 1.109 366 S CA -0.479 57.672 58.200 -0.082 0.000 1.099 366 S CB 0.639 63.813 63.200 -0.043 0.000 1.004 366 S HN 0.735 nan 8.310 nan 0.000 0.475 367 S N 3.072 118.762 115.700 -0.016 0.000 2.537 367 S HA 0.742 5.212 4.470 0.001 0.000 0.271 367 S C -0.662 173.981 174.600 0.072 0.000 1.148 367 S CA 0.289 58.519 58.200 0.050 0.000 0.868 367 S CB 1.098 64.374 63.200 0.127 0.000 1.115 367 S HN 1.914 nan 8.310 nan 0.000 0.461 368 G N 1.482 110.318 108.800 0.060 0.000 2.949 368 G HA2 0.453 4.413 3.960 0.001 0.000 0.658 368 G HA3 0.453 4.413 3.960 0.001 0.000 0.658 368 G C 0.899 175.807 174.900 0.013 0.000 1.194 368 G CA 0.412 45.544 45.100 0.052 0.000 1.204 368 G HN 2.207 nan 8.290 nan 0.000 0.524 369 G N -0.136 108.662 108.800 -0.004 0.000 2.176 369 G HA2 -0.144 3.817 3.960 0.001 0.000 0.252 369 G HA3 -0.144 3.817 3.960 0.001 0.000 0.252 369 G C 0.524 175.387 174.900 -0.063 0.000 1.024 369 G CA 0.660 45.743 45.100 -0.027 0.000 0.755 369 G HN 1.431 nan 8.290 nan 0.000 0.507 370 L N 0.265 121.431 121.223 -0.095 0.000 2.357 370 L HA 0.771 5.112 4.340 0.001 0.000 0.273 370 L C 0.742 177.478 176.870 -0.223 0.000 1.080 370 L CA -0.875 53.860 54.840 -0.174 0.000 0.803 370 L CB 1.171 43.155 42.059 -0.125 0.000 1.174 370 L HN 0.609 nan 8.230 nan 0.000 0.443 371 H N 0.038 118.945 119.070 -0.272 0.000 2.990 371 H HA 0.383 4.940 4.556 0.001 0.000 0.343 371 H C -2.665 172.560 175.328 -0.171 0.000 1.270 371 H CA -1.941 53.883 56.048 -0.373 0.000 1.118 371 H CB 0.695 30.010 29.762 -0.745 0.000 1.861 371 H HN 0.107 nan 8.280 nan 0.000 0.544 372 P HA -0.087 nan 4.420 nan 0.000 0.217 372 P C 1.326 178.645 177.300 0.032 0.000 1.148 372 P CA 2.471 65.595 63.100 0.041 0.000 0.828 372 P CB -0.102 31.690 31.700 0.155 0.000 0.783 373 G N -0.776 108.127 108.800 0.172 0.000 2.985 373 G HA2 -0.097 3.864 3.960 0.001 0.000 0.209 373 G HA3 -0.097 3.864 3.960 0.001 0.000 0.209 373 G C 0.736 175.603 174.900 -0.054 0.000 1.165 373 G CA 0.120 45.249 45.100 0.050 0.000 0.776 373 G HN 0.353 nan 8.290 nan 0.000 0.541 374 N N 0.056 118.501 118.700 -0.425 0.000 2.305 374 N HA 0.056 4.796 4.740 0.001 0.000 0.248 374 N C 1.275 176.653 175.510 -0.220 0.000 1.290 374 N CA -0.279 52.581 53.050 -0.316 0.000 0.873 374 N CB -0.525 37.679 38.487 -0.471 0.000 1.261 374 N HN 0.415 nan 8.380 nan 0.000 0.504 375 I N -4.021 116.443 120.570 -0.176 0.000 3.603 375 I HA 0.164 4.335 4.170 0.001 0.000 0.297 375 I C 2.009 178.079 176.117 -0.080 0.000 1.269 375 I CA 0.044 61.268 61.300 -0.127 0.000 1.361 375 I CB 0.142 38.060 38.000 -0.136 0.000 1.063 375 I HN -0.040 nan 8.210 nan 0.000 0.448 376 Q N 2.552 122.318 119.800 -0.056 0.000 2.050 376 Q HA -0.104 4.236 4.340 0.001 0.000 0.202 376 Q C -0.386 175.593 176.000 -0.034 0.000 0.980 376 Q CA 2.271 58.051 55.803 -0.038 0.000 0.840 376 Q CB -1.241 27.489 28.738 -0.014 0.000 0.898 376 Q HN 0.360 nan 8.270 nan 0.000 0.424 377 P HA -0.108 nan 4.420 nan 0.000 0.216 377 P C 1.664 178.949 177.300 -0.026 0.000 1.150 377 P CA 1.196 64.281 63.100 -0.026 0.000 0.837 377 P CB -0.125 31.561 31.700 -0.024 0.000 0.786 378 V N -0.169 119.723 119.914 -0.036 0.000 2.307 378 V HA -0.213 3.908 4.120 0.001 0.000 0.245 378 V C 2.376 178.457 176.094 -0.022 0.000 1.045 378 V CA 1.602 63.883 62.300 -0.031 0.000 1.024 378 V CB -1.129 30.668 31.823 -0.043 0.000 0.651 378 V HN 0.059 nan 8.190 nan 0.000 0.449 379 I N 0.583 121.137 120.570 -0.027 0.000 2.493 379 I HA -0.182 3.989 4.170 0.001 0.000 0.254 379 I C 2.871 178.980 176.117 -0.014 0.000 1.160 379 I CA 1.568 62.856 61.300 -0.020 0.000 1.445 379 I CB -0.746 37.236 38.000 -0.030 0.000 1.086 379 I HN 0.514 nan 8.210 nan 0.000 0.433 380 E N 1.270 121.460 120.200 -0.017 0.000 2.152 380 E HA -0.029 4.322 4.350 0.001 0.000 0.192 380 E C 2.286 178.882 176.600 -0.007 0.000 0.983 380 E CA 1.201 57.593 56.400 -0.013 0.000 0.818 380 E CB -0.471 29.220 29.700 -0.015 0.000 0.758 380 E HN 0.595 nan 8.360 nan 0.000 0.467 381 A N -0.120 122.697 122.820 -0.005 0.000 1.935 381 A HA 0.283 4.603 4.320 0.001 0.000 0.214 381 A C 2.263 179.850 177.584 0.006 0.000 1.178 381 A CA 1.260 53.298 52.037 0.001 0.000 0.640 381 A CB 0.047 19.048 19.000 0.001 0.000 0.825 381 A HN 0.409 nan 8.150 nan 0.000 0.447 382 L N -1.728 119.498 121.223 0.004 0.000 2.638 382 L HA 0.369 4.709 4.340 0.001 0.000 0.232 382 L C 1.283 178.161 176.870 0.014 0.000 1.099 382 L CA 0.274 55.120 54.840 0.011 0.000 0.883 382 L CB -0.441 41.625 42.059 0.011 0.000 1.136 382 L HN 0.596 nan 8.230 nan 0.000 0.492 383 G N 1.163 109.968 108.800 0.010 0.000 2.681 383 G HA2 -0.308 3.652 3.960 0.001 0.000 0.220 383 G HA3 -0.308 3.652 3.960 0.001 0.000 0.220 383 G C 0.521 175.435 174.900 0.023 0.000 1.353 383 G CA 0.052 45.159 45.100 0.012 0.000 0.872 383 G HN 0.202 nan 8.290 nan 0.000 0.557 384 T N -3.192 111.380 114.554 0.031 0.000 3.044 384 T HA 0.270 4.621 4.350 0.001 0.000 0.250 384 T C 0.778 175.543 174.700 0.109 0.000 1.081 384 T CA 1.287 63.417 62.100 0.051 0.000 1.040 384 T CB 0.316 69.206 68.868 0.036 0.000 0.962 384 T HN 0.388 nan 8.240 nan 0.000 0.506 385 D N 2.617 123.079 120.400 0.104 0.000 2.801 385 D HA 0.367 5.007 4.640 0.001 0.000 0.232 385 D C 0.076 176.565 176.300 0.315 0.000 1.128 385 D CA -0.174 53.925 54.000 0.166 0.000 1.003 385 D CB -0.457 40.335 40.800 -0.013 0.000 1.110 385 D HN 0.740 nan 8.370 nan 0.000 0.477 386 I N -3.496 117.300 120.570 0.376 0.000 3.095 386 I HA 0.565 4.735 4.170 0.001 0.000 0.310 386 I C -0.931 175.202 176.117 0.028 0.000 1.196 386 I CA -1.252 60.210 61.300 0.270 0.000 0.985 386 I CB 2.054 40.116 38.000 0.104 0.000 1.250 386 I HN -0.378 nan 8.210 nan 0.000 0.446 387 V N 4.047 123.887 119.914 -0.123 0.000 2.370 387 V HA 0.439 4.560 4.120 0.001 0.000 0.283 387 V C -0.008 176.066 176.094 -0.034 0.000 1.023 387 V CA -0.418 61.764 62.300 -0.197 0.000 0.857 387 V CB 1.279 32.919 31.823 -0.305 0.000 0.985 387 V HN 0.467 nan 8.190 nan 0.000 0.443 388 L N 4.773 126.026 121.223 0.050 0.000 2.289 388 L HA 0.555 4.896 4.340 0.001 0.000 0.285 388 L C 0.024 176.992 176.870 0.164 0.000 1.049 388 L CA -0.166 54.721 54.840 0.077 0.000 0.804 388 L CB 1.355 43.452 42.059 0.063 0.000 1.195 388 L HN 0.526 nan 8.230 nan 0.000 0.428 389 Q N 4.111 123.984 119.800 0.122 0.000 2.333 389 Q HA 0.451 4.792 4.340 0.001 0.000 0.268 389 Q C -1.749 174.307 176.000 0.093 0.000 1.007 389 Q CA -0.758 55.130 55.803 0.141 0.000 0.810 389 Q CB 1.916 30.775 28.738 0.201 0.000 1.264 389 Q HN 0.425 nan 8.270 nan 0.000 0.452 390 L N 3.923 125.205 121.223 0.099 0.000 2.345 390 L HA 0.495 4.836 4.340 0.001 0.000 0.274 390 L C 0.871 177.764 176.870 0.039 0.000 0.999 390 L CA -0.124 54.752 54.840 0.060 0.000 0.849 390 L CB 1.752 43.852 42.059 0.067 0.000 1.220 390 L HN 0.792 nan 8.230 nan 0.000 0.422 391 G N 1.697 110.510 108.800 0.022 0.000 2.632 391 G HA2 0.110 4.071 3.960 0.001 0.000 0.220 391 G HA3 0.110 4.071 3.960 0.001 0.000 0.220 391 G C 1.277 176.185 174.900 0.013 0.000 1.439 391 G CA 0.569 45.683 45.100 0.024 0.000 0.934 391 G HN 0.697 nan 8.290 nan 0.000 0.536 392 G N 0.682 109.485 108.800 0.005 0.000 2.503 392 G HA2 -0.007 3.954 3.960 0.001 0.000 0.221 392 G HA3 -0.007 3.954 3.960 0.001 0.000 0.221 392 G C 1.693 176.558 174.900 -0.059 0.000 1.131 392 G CA 1.460 46.566 45.100 0.009 0.000 0.756 392 G HN 0.774 nan 8.290 nan 0.000 0.572 393 G N -0.903 107.761 108.800 -0.228 0.000 2.708 393 G HA2 0.136 4.097 3.960 0.001 0.000 0.210 393 G HA3 0.136 4.097 3.960 0.001 0.000 0.210 393 G C 1.447 176.247 174.900 -0.167 0.000 1.141 393 G CA 1.582 46.366 45.100 -0.526 0.000 0.788 393 G HN 0.433 nan 8.290 nan 0.000 0.531 394 T N 0.284 114.858 114.554 0.035 0.000 3.151 394 T HA 0.126 4.476 4.350 0.001 0.000 0.239 394 T C 2.057 176.872 174.700 0.191 0.000 0.979 394 T CA -0.203 61.984 62.100 0.144 0.000 1.194 394 T CB -0.014 68.926 68.868 0.121 0.000 0.982 394 T HN -0.024 nan 8.240 nan 0.000 0.428 395 L N 1.694 122.993 121.223 0.127 0.000 2.265 395 L HA 0.133 4.474 4.340 0.001 0.000 0.215 395 L C 2.452 179.433 176.870 0.185 0.000 1.117 395 L CA 1.482 56.390 54.840 0.113 0.000 0.782 395 L CB -1.753 40.339 42.059 0.056 0.000 0.914 395 L HN 0.389 nan 8.230 nan 0.000 0.441 396 G N -2.347 106.637 108.800 0.306 0.000 3.088 396 G HA2 -0.099 3.861 3.960 0.001 0.000 0.212 396 G HA3 -0.099 3.861 3.960 0.001 0.000 0.212 396 G C 0.694 175.815 174.900 0.369 0.000 1.173 396 G CA -0.308 45.027 45.100 0.391 0.000 0.779 396 G HN 0.356 nan 8.290 nan 0.000 0.540 397 H N 1.340 120.589 119.070 0.299 0.000 2.972 397 H HA 0.032 4.588 4.556 0.001 0.000 0.343 397 H C -1.354 173.919 175.328 -0.091 0.000 1.054 397 H CA -0.841 55.249 56.048 0.071 0.000 1.412 397 H CB 1.775 31.613 29.762 0.125 0.000 1.385 397 H HN -0.033 nan 8.280 nan 0.000 0.600 398 P HA -0.099 nan 4.420 nan 0.000 0.219 398 P C 0.042 177.290 177.300 -0.086 0.000 1.146 398 P CA 1.317 64.201 63.100 -0.359 0.000 0.808 398 P CB 0.344 31.750 31.700 -0.489 0.000 0.779 399 D N -1.121 119.381 120.400 0.170 0.000 2.593 399 D HA 0.348 4.989 4.640 0.001 0.000 0.241 399 D C 0.903 177.292 176.300 0.149 0.000 1.257 399 D CA 0.238 54.341 54.000 0.173 0.000 0.828 399 D CB 0.382 41.297 40.800 0.193 0.000 1.049 399 D HN 0.068 nan 8.370 nan 0.000 0.490 400 G N 1.815 110.702 108.800 0.146 0.000 2.699 400 G HA2 -0.195 3.765 3.960 0.001 0.000 0.686 400 G HA3 -0.195 3.765 3.960 0.001 0.000 0.686 400 G C -2.252 172.689 174.900 0.069 0.000 1.301 400 G CA -1.006 44.141 45.100 0.079 0.000 0.816 400 G HN -0.117 nan 8.290 nan 0.000 0.595 401 P HA -0.092 nan 4.420 nan 0.000 0.215 401 P C 2.383 179.661 177.300 -0.036 0.000 1.157 401 P CA 3.161 66.268 63.100 0.011 0.000 0.874 401 P CB -0.059 31.627 31.700 -0.023 0.000 0.790 402 A N 0.103 122.888 122.820 -0.057 0.000 1.873 402 A HA -0.227 4.093 4.320 0.001 0.000 0.218 402 A C 2.388 179.902 177.584 -0.117 0.000 1.193 402 A CA 2.720 54.707 52.037 -0.083 0.000 0.629 402 A CB -1.749 17.207 19.000 -0.073 0.000 0.826 402 A HN 0.208 nan 8.150 nan 0.000 0.447 403 A N -0.716 122.010 122.820 -0.156 0.000 1.908 403 A HA 0.067 4.387 4.320 0.001 0.000 0.218 403 A C 2.450 179.697 177.584 -0.562 0.000 1.181 403 A CA 2.123 53.965 52.037 -0.324 0.000 0.627 403 A CB -1.476 17.335 19.000 -0.316 0.000 0.818 403 A HN 0.857 nan 8.150 nan 0.000 0.445 404 G N -0.658 107.887 108.800 -0.424 0.000 2.422 404 G HA2 -0.001 3.959 3.960 0.001 0.000 0.218 404 G HA3 -0.001 3.959 3.960 0.001 0.000 0.218 404 G C 1.719 176.583 174.900 -0.060 0.000 1.146 404 G CA 1.457 46.448 45.100 -0.182 0.000 0.769 404 G HN 0.811 nan 8.290 nan 0.000 0.547 405 A N 0.842 123.646 122.820 -0.027 0.000 1.898 405 A HA 0.023 4.344 4.320 0.001 0.000 0.216 405 A C 2.447 180.026 177.584 -0.008 0.000 1.181 405 A CA 1.501 53.585 52.037 0.078 0.000 0.620 405 A CB -0.358 18.678 19.000 0.059 0.000 0.819 405 A HN 0.349 nan 8.150 nan 0.000 0.442 406 R N -0.489 119.969 120.500 -0.069 0.000 2.096 406 R HA -0.065 4.275 4.340 0.001 0.000 0.235 406 R C 2.399 178.658 176.300 -0.068 0.000 1.127 406 R CA 1.138 57.200 56.100 -0.063 0.000 0.968 406 R CB -0.449 29.812 30.300 -0.064 0.000 0.861 406 R HN 0.507 nan 8.270 nan 0.000 0.440 407 A N 0.697 123.458 122.820 -0.098 0.000 1.969 407 A HA -0.080 4.241 4.320 0.001 0.000 0.218 407 A C 2.309 179.858 177.584 -0.058 0.000 1.169 407 A CA 1.138 53.161 52.037 -0.023 0.000 0.635 407 A CB -0.258 18.777 19.000 0.059 0.000 0.810 407 A HN 0.101 nan 8.150 nan 0.000 0.445 408 V N -0.054 119.760 119.914 -0.167 0.000 2.323 408 V HA -0.158 3.962 4.120 0.001 0.000 0.244 408 V C 2.607 178.473 176.094 -0.380 0.000 1.041 408 V CA 1.655 63.735 62.300 -0.367 0.000 1.025 408 V CB -0.730 30.608 31.823 -0.808 0.000 0.656 408 V HN 0.426 nan 8.190 nan 0.000 0.451 409 R N 0.121 120.438 120.500 -0.304 0.000 2.152 409 R HA -0.131 4.209 4.340 0.001 0.000 0.232 409 R C 2.224 178.444 176.300 -0.133 0.000 1.117 409 R CA 1.241 57.234 56.100 -0.178 0.000 0.981 409 R CB -0.498 29.764 30.300 -0.064 0.000 0.870 409 R HN 0.638 nan 8.270 nan 0.000 0.451 410 Q N -0.207 119.532 119.800 -0.102 0.000 2.049 410 Q HA -0.001 4.340 4.340 0.001 0.000 0.198 410 Q C 2.194 178.080 176.000 -0.190 0.000 0.971 410 Q CA 1.464 57.225 55.803 -0.071 0.000 0.833 410 Q CB -0.187 28.567 28.738 0.026 0.000 0.896 410 Q HN 0.317 nan 8.270 nan 0.000 0.434 411 A N 0.964 123.697 122.820 -0.145 0.000 1.917 411 A HA -0.209 4.111 4.320 0.001 0.000 0.219 411 A C 2.028 179.477 177.584 -0.226 0.000 1.182 411 A CA 1.342 53.280 52.037 -0.165 0.000 0.633 411 A CB -0.711 18.226 19.000 -0.104 0.000 0.819 411 A HN 0.330 nan 8.150 nan 0.000 0.448 412 I N -0.486 119.954 120.570 -0.216 0.000 2.252 412 I HA -0.199 3.971 4.170 0.001 0.000 0.245 412 I C 1.925 177.919 176.117 -0.205 0.000 1.102 412 I CA 1.283 62.471 61.300 -0.187 0.000 1.385 412 I CB -0.436 37.468 38.000 -0.160 0.000 1.064 412 I HN 0.246 nan 8.210 nan 0.000 0.414 413 D N 1.262 121.516 120.400 -0.243 0.000 2.092 413 D HA -0.178 4.462 4.640 0.001 0.000 0.193 413 D C 2.283 178.323 176.300 -0.433 0.000 0.994 413 D CA 1.723 55.565 54.000 -0.264 0.000 0.828 413 D CB -0.293 40.384 40.800 -0.205 0.000 0.963 413 D HN 0.320 nan 8.370 nan 0.000 0.450 414 A N 1.023 123.354 122.820 -0.815 0.000 1.892 414 A HA -0.209 4.112 4.320 0.001 0.000 0.218 414 A C 2.449 179.806 177.584 -0.378 0.000 1.188 414 A CA 1.394 52.887 52.037 -0.908 0.000 0.631 414 A CB -0.930 17.445 19.000 -1.041 0.000 0.822 414 A HN 0.249 nan 8.150 nan 0.000 0.447 415 I N -0.654 119.752 120.570 -0.273 0.000 2.208 415 I HA -0.285 3.886 4.170 0.001 0.000 0.245 415 I C 2.458 178.504 176.117 -0.118 0.000 1.097 415 I CA 1.219 62.427 61.300 -0.153 0.000 1.363 415 I CB -0.366 37.561 38.000 -0.121 0.000 1.051 415 I HN 0.296 nan 8.210 nan 0.000 0.413 416 M N -0.255 119.269 119.600 -0.127 0.000 2.279 416 M HA -0.192 4.289 4.480 0.001 0.000 0.264 416 M C 1.796 178.055 176.300 -0.069 0.000 1.062 416 M CA 1.660 56.911 55.300 -0.082 0.000 1.099 416 M CB -0.923 31.633 32.600 -0.073 0.000 1.394 416 M HN 0.360 nan 8.290 nan 0.000 0.426 417 Q N -0.732 119.011 119.800 -0.094 0.000 2.282 417 Q HA 0.260 4.600 4.340 0.001 0.000 0.206 417 Q C 0.771 176.747 176.000 -0.040 0.000 0.878 417 Q CA 0.215 55.985 55.803 -0.055 0.000 0.944 417 Q CB 0.519 29.229 28.738 -0.046 0.000 1.100 417 Q HN 0.667 nan 8.270 nan 0.000 0.509 418 G N 1.879 110.646 108.800 -0.056 0.000 2.273 418 G HA2 -0.263 3.697 3.960 0.001 0.000 0.280 418 G HA3 -0.263 3.697 3.960 0.001 0.000 0.280 418 G C -0.137 174.751 174.900 -0.020 0.000 1.047 418 G CA 0.056 45.135 45.100 -0.035 0.000 0.869 418 G HN 0.333 nan 8.290 nan 0.000 0.502 419 I N 0.723 121.272 120.570 -0.035 0.000 2.355 419 I HA 0.264 4.435 4.170 0.001 0.000 0.288 419 I C -1.965 174.162 176.117 0.017 0.000 0.999 419 I CA -2.492 58.818 61.300 0.017 0.000 1.163 419 I CB 1.826 39.875 38.000 0.080 0.000 1.316 419 I HN -0.140 nan 8.210 nan 0.000 0.454 420 P HA -0.041 nan 4.420 nan 0.000 0.263 420 P C 0.670 178.030 177.300 0.100 0.000 1.175 420 P CA -0.159 62.972 63.100 0.051 0.000 0.761 420 P CB 0.568 32.297 31.700 0.049 0.000 0.794 421 L N 3.226 124.516 121.223 0.112 0.000 2.042 421 L HA -0.229 4.111 4.340 0.001 0.000 0.210 421 L C 2.632 179.618 176.870 0.193 0.000 1.076 421 L CA 2.757 57.693 54.840 0.160 0.000 0.749 421 L CB -1.913 40.257 42.059 0.185 0.000 0.893 421 L HN 0.540 nan 8.230 nan 0.000 0.432 422 D N -0.901 119.609 120.400 0.183 0.000 2.149 422 D HA -0.193 4.448 4.640 0.001 0.000 0.198 422 D C 2.044 178.421 176.300 0.129 0.000 0.990 422 D CA 1.857 55.949 54.000 0.153 0.000 0.839 422 D CB -0.487 40.393 40.800 0.133 0.000 0.948 422 D HN 0.566 nan 8.370 nan 0.000 0.460 423 E N -1.443 118.837 120.200 0.133 0.000 2.112 423 E HA 0.032 4.383 4.350 0.001 0.000 0.190 423 E C 1.861 178.559 176.600 0.164 0.000 0.979 423 E CA 0.872 57.345 56.400 0.122 0.000 0.814 423 E CB -0.909 28.856 29.700 0.108 0.000 0.762 423 E HN 0.798 nan 8.360 nan 0.000 0.460 424 Y N 0.627 120.973 120.300 0.076 0.000 2.314 424 Y HA 0.208 4.758 4.550 0.001 0.000 0.293 424 Y C 2.717 178.732 175.900 0.192 0.000 1.129 424 Y CA 1.097 59.262 58.100 0.109 0.000 1.201 424 Y CB -0.216 38.253 38.460 0.015 0.000 0.999 424 Y HN 0.298 nan 8.280 nan 0.000 0.541 425 A N 0.113 123.070 122.820 0.227 0.000 2.019 425 A HA -0.179 4.142 4.320 0.001 0.000 0.219 425 A C 2.135 179.769 177.584 0.083 0.000 1.164 425 A CA 1.551 53.687 52.037 0.164 0.000 0.644 425 A CB -0.473 18.608 19.000 0.135 0.000 0.805 425 A HN 0.482 nan 8.150 nan 0.000 0.449 426 K N -0.440 119.991 120.400 0.051 0.000 2.211 426 K HA -0.109 4.211 4.320 0.001 0.000 0.204 426 K C 1.285 177.846 176.600 -0.065 0.000 1.047 426 K CA 1.663 57.950 56.287 -0.001 0.000 0.935 426 K CB -0.215 32.286 32.500 0.002 0.000 0.728 426 K HN 0.695 nan 8.250 nan 0.000 0.452 427 T N -2.608 111.868 114.554 -0.130 0.000 3.182 427 T HA 0.151 4.502 4.350 0.001 0.000 0.277 427 T C -0.423 173.883 174.700 -0.657 0.000 1.013 427 T CA -0.590 61.303 62.100 -0.344 0.000 0.900 427 T CB -0.062 68.557 68.868 -0.415 0.000 1.098 427 T HN 0.061 nan 8.240 nan 0.000 0.543 428 H N -0.124 118.857 119.070 -0.148 0.000 3.177 428 H HA 0.584 5.141 4.556 0.001 0.000 0.314 428 H C 1.059 176.374 175.328 -0.020 0.000 1.059 428 H CA -0.391 55.600 56.048 -0.095 0.000 1.515 428 H CB 1.426 31.124 29.762 -0.108 0.000 1.672 428 H HN 0.091 nan 8.280 nan 0.000 0.514 429 K N 2.226 122.660 120.400 0.055 0.000 2.057 429 K HA -0.145 4.176 4.320 0.001 0.000 0.207 429 K C 1.659 178.322 176.600 0.106 0.000 1.049 429 K CA 1.977 58.295 56.287 0.052 0.000 0.931 429 K CB -0.327 32.185 32.500 0.020 0.000 0.714 429 K HN 0.615 nan 8.250 nan 0.000 0.440 430 E N 0.373 120.644 120.200 0.117 0.000 2.023 430 E HA -0.153 4.197 4.350 0.001 0.000 0.196 430 E C 2.014 178.777 176.600 0.271 0.000 1.003 430 E CA 1.323 57.821 56.400 0.164 0.000 0.809 430 E CB -0.394 29.294 29.700 -0.020 0.000 0.755 430 E HN 0.364 nan 8.360 nan 0.000 0.449 431 L N 0.772 122.106 121.223 0.184 0.000 2.013 431 L HA -0.192 4.149 4.340 0.001 0.000 0.212 431 L C 2.103 179.063 176.870 0.150 0.000 1.073 431 L CA 2.304 57.251 54.840 0.177 0.000 0.753 431 L CB -1.020 41.146 42.059 0.179 0.000 0.890 431 L HN 0.146 nan 8.230 nan 0.000 0.432 432 A N -0.675 122.220 122.820 0.125 0.000 1.883 432 A HA -0.204 4.117 4.320 0.001 0.000 0.217 432 A C 2.348 179.942 177.584 0.016 0.000 1.186 432 A CA 1.623 53.700 52.037 0.067 0.000 0.624 432 A CB -0.541 18.489 19.000 0.051 0.000 0.822 432 A HN 0.455 nan 8.150 nan 0.000 0.444 433 R N -0.493 120.023 120.500 0.026 0.000 2.115 433 R HA -0.033 4.308 4.340 0.001 0.000 0.230 433 R C 2.366 178.499 176.300 -0.279 0.000 1.111 433 R CA 1.240 57.274 56.100 -0.109 0.000 0.976 433 R CB -0.885 29.373 30.300 -0.069 0.000 0.870 433 R HN 0.554 nan 8.270 nan 0.000 0.445 434 A N 1.169 123.933 122.820 -0.092 0.000 1.873 434 A HA -0.078 4.243 4.320 0.001 0.000 0.215 434 A C 2.336 179.879 177.584 -0.068 0.000 1.186 434 A CA 0.894 52.885 52.037 -0.076 0.000 0.616 434 A CB -0.525 18.682 19.000 0.345 0.000 0.823 434 A HN 0.170 nan 8.150 nan 0.000 0.442 435 L N -0.620 120.596 121.223 -0.012 0.000 2.083 435 L HA -0.194 4.147 4.340 0.001 0.000 0.209 435 L C 3.167 179.968 176.870 -0.115 0.000 1.083 435 L CA 1.610 56.416 54.840 -0.057 0.000 0.752 435 L CB -0.979 41.049 42.059 -0.051 0.000 0.899 435 L HN 0.633 nan 8.230 nan 0.000 0.433 436 E N 1.080 121.193 120.200 -0.144 0.000 2.070 436 E HA -0.332 4.019 4.350 0.001 0.000 0.197 436 E C 2.153 178.604 176.600 -0.249 0.000 1.004 436 E CA 2.022 58.323 56.400 -0.166 0.000 0.805 436 E CB -0.511 29.088 29.700 -0.168 0.000 0.744 436 E HN 0.558 nan 8.360 nan 0.000 0.451 437 K N -1.716 118.425 120.400 -0.431 0.000 2.007 437 K HA -0.077 4.243 4.320 0.001 0.000 0.206 437 K C 1.899 178.176 176.600 -0.538 0.000 1.047 437 K CA 1.450 57.352 56.287 -0.641 0.000 0.937 437 K CB -0.095 31.693 32.500 -1.187 0.000 0.718 437 K HN 0.576 nan 8.250 nan 0.000 0.438 438 W N 0.501 121.643 121.300 -0.265 0.000 2.993 438 W HA 0.290 4.951 4.660 0.001 0.000 0.290 438 W C 1.200 177.539 176.519 -0.300 0.000 1.203 438 W CA 0.481 57.581 57.345 -0.408 0.000 1.582 438 W CB -0.475 28.445 29.460 -0.899 0.000 1.033 438 W HN 0.488 nan 8.180 nan 0.000 0.594 439 G N 1.843 110.626 108.800 -0.027 0.000 2.622 439 G HA2 -0.364 3.597 3.960 0.001 0.000 0.307 439 G HA3 -0.364 3.597 3.960 0.001 0.000 0.307 439 G C 0.022 174.862 174.900 -0.100 0.000 1.226 439 G CA 1.372 46.436 45.100 -0.060 0.000 0.997 439 G HN 0.479 nan 8.290 nan 0.000 0.551 440 H N -0.823 118.383 119.070 0.227 0.000 2.510 440 H HA 0.535 5.092 4.556 0.001 0.000 0.266 440 H C 0.708 176.173 175.328 0.229 0.000 1.146 440 H CA -0.075 56.121 56.048 0.246 0.000 0.993 440 H CB 0.478 30.312 29.762 0.120 0.000 1.727 440 H HN 0.386 nan 8.280 nan 0.000 0.590 441 V N 0.945 121.063 119.914 0.341 0.000 3.185 441 V HA 0.078 4.198 4.120 0.001 0.000 0.305 441 V C 0.804 177.059 176.094 0.270 0.000 1.090 441 V CA 0.025 62.472 62.300 0.246 0.000 1.107 441 V CB 1.494 33.417 31.823 0.166 0.000 1.061 441 V HN 0.327 nan 8.190 nan 0.000 0.480 442 T N 4.345 118.991 114.554 0.153 0.000 2.770 442 T HA 0.385 4.736 4.350 0.001 0.000 0.297 442 T C -2.489 172.263 174.700 0.086 0.000 0.997 442 T CA -0.855 61.308 62.100 0.104 0.000 0.949 442 T CB 1.167 70.073 68.868 0.063 0.000 0.941 442 T HN 0.492 nan 8.240 nan 0.000 0.457 443 P HA 0.353 nan 4.420 nan 0.000 0.267 443 P C -0.724 176.602 177.300 0.044 0.000 1.205 443 P CA -0.182 62.953 63.100 0.057 0.000 0.765 443 P CB 0.634 32.358 31.700 0.039 0.000 0.828 444 V N 0.000 119.939 119.914 0.042 0.000 2.409 444 V HA 0.000 4.121 4.120 0.001 0.000 0.244 444 V CA 0.000 62.321 62.300 0.035 0.000 1.235 444 V CB 0.000 31.843 31.823 0.034 0.000 1.184 444 V HN 0.000 nan 8.190 nan 0.000 0.556