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 3h9u_1_A DATA FIRST_RESID 4 DATA SEQUENCE YKVRDISLAE WGRRELELAE NEMPGLMELR REYGPSKPLK GAKIAGCLHM DATA SEQUENCE TMQTAVLIET LVELGAEVRW ASCNIFSTQD HAAAAIAKRG IPVFAWKGET DATA SEQUENCE EEEYMWCMKQ TLKGFSGDGY PNMLLDDGGD LTNYVLDECX ELDGKIYGVS DATA SEQUENCE EETTTGVKNL YKRLQRGKLT IPAMNVNDSV TKSKFDNLYG CRESLVDGIK DATA SEQUENCE RATDVMIAGK TACVCGYGDV GKGCAAALRG FGARVVVTEV DPINALQAAM DATA SEQUENCE EGYQVLLVED VVEEAHIFVT TTGNDDIITS EHFPRMRDDA IVCNIGHFDT DATA SEQUENCE EIQVAWLKAN AKERVEVKPQ VDRYTMANGR HIILLAEGRL VNLGCASGHP DATA SEQUENCE SFVMSNSFCN QVLAQIELWT NRDTGKYPRX XXAQVYFLPK KLDEKVAALH DATA SEQUENCE LGKLGAKLTK LTPKQAEYIN CPVDGPFKPD HYRY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.938 175.900 0.063 0.000 1.272 4 Y CA 0.000 57.921 58.100 -0.298 0.000 1.940 4 Y CB 0.000 38.314 38.460 -0.244 0.000 1.050 5 K N 0.866 121.428 120.400 0.270 0.000 2.761 5 K HA 0.725 5.045 4.320 -0.000 0.000 0.257 5 K C -1.435 175.516 176.600 0.585 0.000 1.053 5 K CA -0.084 56.498 56.287 0.492 0.000 1.035 5 K CB 0.483 33.533 32.500 0.917 0.000 1.267 5 K HN 1.955 nan 8.250 nan 0.000 0.505 6 V N -1.564 118.626 119.914 0.460 0.000 3.166 6 V HA 0.738 4.858 4.120 -0.000 0.000 0.317 6 V C 1.259 177.484 176.094 0.218 0.000 1.136 6 V CA -0.757 61.794 62.300 0.419 0.000 1.035 6 V CB 2.050 34.050 31.823 0.294 0.000 1.110 6 V HN 0.649 nan 8.190 nan 0.000 0.450 7 R N 0.464 121.105 120.500 0.235 0.000 2.066 7 R HA 0.116 4.456 4.340 -0.000 0.000 0.232 7 R C 0.399 176.745 176.300 0.078 0.000 1.131 7 R CA 2.114 58.270 56.100 0.093 0.000 0.955 7 R CB -0.375 30.037 30.300 0.188 0.000 0.851 7 R HN 0.979 nan 8.270 nan 0.000 0.432 8 D N -0.933 119.545 120.400 0.130 0.000 2.470 8 D HA 0.067 4.707 4.640 -0.000 0.000 0.233 8 D C -0.190 176.185 176.300 0.125 0.000 1.372 8 D CA -0.348 53.721 54.000 0.116 0.000 0.994 8 D CB 1.060 41.930 40.800 0.117 0.000 1.377 8 D HN 0.042 nan 8.370 nan 0.000 0.586 9 I N 3.213 123.856 120.570 0.121 0.000 2.928 9 I HA -0.109 4.061 4.170 -0.000 0.000 0.266 9 I C 2.014 178.172 176.117 0.068 0.000 1.234 9 I CA 1.119 62.469 61.300 0.083 0.000 1.483 9 I CB -0.125 37.943 38.000 0.113 0.000 1.097 9 I HN 0.384 nan 8.210 nan 0.000 0.455 10 S N -0.590 115.161 115.700 0.086 0.000 2.607 10 S HA 0.029 4.499 4.470 -0.000 0.000 0.224 10 S C 1.540 176.215 174.600 0.125 0.000 0.969 10 S CA 0.293 58.545 58.200 0.085 0.000 0.927 10 S CB -0.697 62.547 63.200 0.073 0.000 0.772 10 S HN 0.483 nan 8.310 nan 0.000 0.533 11 L N 0.590 121.908 121.223 0.159 0.000 2.591 11 L HA 0.342 4.682 4.340 -0.000 0.000 0.228 11 L C 2.656 179.642 176.870 0.194 0.000 1.133 11 L CA 0.384 55.380 54.840 0.260 0.000 0.880 11 L CB -0.579 41.672 42.059 0.320 0.000 1.033 11 L HN 0.407 nan 8.230 nan 0.000 0.450 12 A N 0.436 123.313 122.820 0.094 0.000 1.940 12 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 12 A C 2.237 179.849 177.584 0.047 0.000 1.176 12 A CA 1.438 53.489 52.037 0.023 0.000 0.631 12 A CB -0.142 18.846 19.000 -0.019 0.000 0.814 12 A HN 0.355 nan 8.150 nan 0.000 0.446 13 E N -1.207 119.056 120.200 0.104 0.000 2.047 13 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 13 E C 1.764 178.479 176.600 0.191 0.000 0.987 13 E CA 1.327 57.797 56.400 0.116 0.000 0.799 13 E CB -0.608 29.162 29.700 0.115 0.000 0.752 13 E HN 0.910 nan 8.360 nan 0.000 0.449 14 W N 2.286 123.620 121.300 0.058 0.000 2.363 14 W HA -0.022 4.638 4.660 -0.000 0.000 0.296 14 W C 2.184 178.778 176.519 0.126 0.000 1.212 14 W CA 1.966 59.370 57.345 0.098 0.000 1.260 14 W CB -0.784 28.746 29.460 0.117 0.000 1.131 14 W HN 0.053 nan 8.180 nan 0.000 0.530 15 G N 0.245 109.007 108.800 -0.062 0.000 2.421 15 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 15 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 15 G C 1.565 176.330 174.900 -0.226 0.000 1.143 15 G CA 0.932 45.805 45.100 -0.378 0.000 0.784 15 G HN 0.198 nan 8.290 nan 0.000 0.541 16 R N 0.864 121.309 120.500 -0.092 0.000 2.096 16 R HA 0.057 4.397 4.340 -0.000 0.000 0.235 16 R C 2.568 178.852 176.300 -0.027 0.000 1.127 16 R CA 1.227 57.291 56.100 -0.059 0.000 0.968 16 R CB -0.512 29.775 30.300 -0.022 0.000 0.861 16 R HN 0.309 nan 8.270 nan 0.000 0.440 17 R N -0.019 120.496 120.500 0.025 0.000 2.092 17 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 17 R C 2.114 178.439 176.300 0.042 0.000 1.119 17 R CA 1.667 57.805 56.100 0.063 0.000 0.970 17 R CB -0.186 30.204 30.300 0.149 0.000 0.864 17 R HN 0.413 nan 8.270 nan 0.000 0.440 18 E N 0.392 120.590 120.200 -0.003 0.000 2.158 18 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 18 E C 1.757 178.323 176.600 -0.055 0.000 0.982 18 E CA 0.439 56.825 56.400 -0.023 0.000 0.823 18 E CB 0.047 29.695 29.700 -0.087 0.000 0.766 18 E HN 0.064 nan 8.360 nan 0.000 0.468 19 L N 1.563 122.728 121.223 -0.098 0.000 2.275 19 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 19 L C 1.965 178.813 176.870 -0.037 0.000 1.119 19 L CA 1.593 56.382 54.840 -0.086 0.000 0.790 19 L CB -0.219 41.768 42.059 -0.119 0.000 0.919 19 L HN 0.046 nan 8.230 nan 0.000 0.443 20 E N -1.231 118.958 120.200 -0.019 0.000 2.106 20 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 20 E C 2.050 178.659 176.600 0.015 0.000 0.984 20 E CA 0.937 57.337 56.400 0.001 0.000 0.806 20 E CB 0.054 29.760 29.700 0.010 0.000 0.750 20 E HN 0.386 nan 8.360 nan 0.000 0.458 21 L N 0.084 121.320 121.223 0.022 0.000 2.131 21 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 21 L C 2.257 179.151 176.870 0.040 0.000 1.087 21 L CA 1.414 56.276 54.840 0.036 0.000 0.767 21 L CB -0.575 41.513 42.059 0.048 0.000 0.917 21 L HN 0.083 nan 8.230 nan 0.000 0.441 22 A N -0.489 122.346 122.820 0.025 0.000 1.902 22 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 22 A C 2.251 179.861 177.584 0.043 0.000 1.181 22 A CA 1.746 53.803 52.037 0.034 0.000 0.623 22 A CB -0.512 18.489 19.000 0.003 0.000 0.818 22 A HN 0.469 nan 8.150 nan 0.000 0.443 23 E N -0.220 119.994 120.200 0.024 0.000 2.058 23 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 23 E C 1.648 178.273 176.600 0.042 0.000 0.997 23 E CA 1.310 57.725 56.400 0.025 0.000 0.801 23 E CB -0.228 29.476 29.700 0.006 0.000 0.746 23 E HN 0.541 nan 8.360 nan 0.000 0.450 24 N N 0.550 119.277 118.700 0.045 0.000 2.453 24 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 24 N C 1.207 176.772 175.510 0.092 0.000 1.041 24 N CA 0.689 53.772 53.050 0.055 0.000 0.900 24 N CB 0.116 38.630 38.487 0.045 0.000 0.961 24 N HN 0.125 nan 8.380 nan 0.000 0.443 25 E N -0.485 119.783 120.200 0.113 0.000 2.474 25 E HA 0.165 4.515 4.350 -0.000 0.000 0.194 25 E C 0.061 176.806 176.600 0.241 0.000 1.041 25 E CA 0.186 56.701 56.400 0.192 0.000 0.874 25 E CB 0.260 30.060 29.700 0.167 0.000 0.914 25 E HN 0.404 nan 8.360 nan 0.000 0.498 26 M N 1.575 121.260 119.600 0.142 0.000 3.106 26 M HA 0.169 4.649 4.480 -0.000 0.000 0.213 26 M C -1.827 174.499 176.300 0.045 0.000 1.117 26 M CA -1.522 53.840 55.300 0.105 0.000 0.900 26 M CB 1.120 33.772 32.600 0.088 0.000 1.339 26 M HN -0.214 nan 8.290 nan 0.000 0.542 27 P HA -0.144 nan 4.420 nan 0.000 0.216 27 P C 1.480 178.671 177.300 -0.183 0.000 1.150 27 P CA 1.681 64.742 63.100 -0.066 0.000 0.837 27 P CB 0.041 31.713 31.700 -0.046 0.000 0.786 28 G N 0.573 109.130 108.800 -0.405 0.000 2.433 28 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 28 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 28 G C 1.718 176.574 174.900 -0.074 0.000 1.186 28 G CA 0.472 45.341 45.100 -0.386 0.000 0.779 28 G HN 0.226 nan 8.290 nan 0.000 0.543 29 L N 0.068 121.298 121.223 0.012 0.000 2.093 29 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 29 L C 3.003 179.889 176.870 0.026 0.000 1.085 29 L CA 0.667 55.536 54.840 0.049 0.000 0.755 29 L CB -0.235 41.872 42.059 0.079 0.000 0.904 29 L HN 0.201 nan 8.230 nan 0.000 0.435 30 M N -1.008 118.595 119.600 0.006 0.000 2.254 30 M HA -0.159 4.321 4.480 -0.000 0.000 0.265 30 M C 2.048 178.348 176.300 -0.000 0.000 1.066 30 M CA 1.265 56.567 55.300 0.003 0.000 1.123 30 M CB -0.989 31.611 32.600 0.000 0.000 1.388 30 M HN 0.118 nan 8.290 nan 0.000 0.425 31 E N 0.951 121.141 120.200 -0.017 0.000 2.208 31 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 31 E C 1.996 178.607 176.600 0.018 0.000 0.988 31 E CA 0.808 57.197 56.400 -0.018 0.000 0.828 31 E CB -0.194 29.475 29.700 -0.052 0.000 0.763 31 E HN 0.490 nan 8.360 nan 0.000 0.478 32 L N -0.411 120.850 121.223 0.064 0.000 2.109 32 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 32 L C 2.570 179.540 176.870 0.166 0.000 1.086 32 L CA 0.919 55.865 54.840 0.177 0.000 0.760 32 L CB -0.292 41.882 42.059 0.192 0.000 0.910 32 L HN 0.054 nan 8.230 nan 0.000 0.437 33 R N -0.043 120.508 120.500 0.085 0.000 2.091 33 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 33 R C 2.486 178.815 176.300 0.047 0.000 1.136 33 R CA 1.538 57.674 56.100 0.060 0.000 0.959 33 R CB -0.117 30.198 30.300 0.025 0.000 0.856 33 R HN 0.277 nan 8.270 nan 0.000 0.437 34 R N -0.451 120.063 120.500 0.024 0.000 2.075 34 R HA -0.085 4.255 4.340 -0.000 0.000 0.226 34 R C 2.199 178.486 176.300 -0.022 0.000 1.114 34 R CA 1.213 57.313 56.100 -0.000 0.000 0.972 34 R CB -0.106 30.186 30.300 -0.013 0.000 0.869 34 R HN 0.308 nan 8.270 nan 0.000 0.437 35 E N -0.370 119.800 120.200 -0.050 0.000 2.072 35 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 35 E C 0.962 177.414 176.600 -0.247 0.000 0.982 35 E CA 1.177 57.464 56.400 -0.189 0.000 0.803 35 E CB 0.186 29.703 29.700 -0.305 0.000 0.755 35 E HN 0.322 nan 8.360 nan 0.000 0.453 36 Y N -1.067 119.238 120.300 0.008 0.000 2.507 36 Y HA 0.265 4.815 4.550 -0.000 0.000 0.263 36 Y C 2.095 178.004 175.900 0.014 0.000 1.093 36 Y CA 0.473 58.582 58.100 0.015 0.000 1.285 36 Y CB 0.097 38.570 38.460 0.020 0.000 1.115 36 Y HN 0.113 nan 8.280 nan 0.000 0.533 37 G N 1.422 110.307 108.800 0.141 0.000 2.440 37 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 37 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 37 G C -0.632 174.304 174.900 0.060 0.000 1.154 37 G CA 0.877 46.027 45.100 0.083 0.000 0.767 37 G HN 0.286 nan 8.290 nan 0.000 0.552 38 P HA -0.069 nan 4.420 nan 0.000 0.216 38 P C 2.288 179.612 177.300 0.040 0.000 1.153 38 P CA 2.099 65.215 63.100 0.028 0.000 0.848 38 P CB -0.116 31.588 31.700 0.007 0.000 0.787 39 S N -1.853 113.883 115.700 0.059 0.000 2.478 39 S HA 0.029 4.499 4.470 -0.000 0.000 0.222 39 S C 0.647 175.301 174.600 0.091 0.000 1.008 39 S CA 0.102 58.345 58.200 0.071 0.000 0.928 39 S CB -0.780 62.468 63.200 0.080 0.000 0.781 39 S HN -0.067 nan 8.310 nan 0.000 0.518 40 K N 1.380 121.844 120.400 0.107 0.000 3.619 40 K HA -0.077 4.243 4.320 -0.000 0.000 0.275 40 K C -2.141 174.530 176.600 0.118 0.000 0.993 40 K CA 0.852 57.198 56.287 0.098 0.000 0.787 40 K CB -1.920 30.624 32.500 0.073 0.000 1.431 40 K HN 0.454 nan 8.250 nan 0.000 0.451 41 P HA -0.096 nan 4.420 nan 0.000 0.229 41 P C 0.886 178.314 177.300 0.215 0.000 1.160 41 P CA 0.777 63.966 63.100 0.148 0.000 0.777 41 P CB 0.229 32.002 31.700 0.122 0.000 0.814 42 L N -0.635 120.675 121.223 0.145 0.000 2.791 42 L HA 0.246 4.586 4.340 -0.000 0.000 0.239 42 L C 1.127 178.032 176.870 0.057 0.000 1.203 42 L CA -0.463 54.424 54.840 0.080 0.000 1.002 42 L CB -0.428 41.573 42.059 -0.098 0.000 1.295 42 L HN -0.123 nan 8.230 nan 0.000 0.504 43 K N 0.914 121.420 120.400 0.176 0.000 2.412 43 K HA 0.271 4.591 4.320 -0.000 0.000 0.281 43 K C 1.211 177.991 176.600 0.300 0.000 1.027 43 K CA 1.037 57.421 56.287 0.160 0.000 0.989 43 K CB 0.506 33.086 32.500 0.133 0.000 0.935 43 K HN 0.229 nan 8.250 nan 0.000 0.475 44 G N 2.194 111.112 108.800 0.196 0.000 2.284 44 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.230 44 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.230 44 G C 0.108 175.013 174.900 0.008 0.000 1.021 44 G CA -0.043 45.237 45.100 0.300 0.000 0.619 44 G HN 0.946 nan 8.290 nan 0.000 0.510 45 A N 0.594 123.101 122.820 -0.521 0.000 2.488 45 A HA 0.578 4.898 4.320 -0.000 0.000 0.249 45 A C 0.463 177.719 177.584 -0.547 0.000 1.083 45 A CA 0.797 52.063 52.037 -1.286 0.000 0.768 45 A CB 0.176 18.355 19.000 -1.369 0.000 1.017 45 A HN 0.422 nan 8.150 nan 0.000 0.496 46 K N 3.248 123.309 120.400 -0.564 0.000 2.540 46 K HA 0.360 4.680 4.320 -0.000 0.000 0.218 46 K C -1.202 175.120 176.600 -0.463 0.000 1.017 46 K CA 0.089 56.118 56.287 -0.429 0.000 1.029 46 K CB 1.009 33.046 32.500 -0.772 0.000 1.348 46 K HN 0.674 nan 8.250 nan 0.000 0.508 47 I N 2.398 122.927 120.570 -0.068 0.000 2.337 47 I HA 0.137 4.307 4.170 -0.000 0.000 0.291 47 I C 0.467 176.662 176.117 0.129 0.000 1.046 47 I CA -0.424 60.861 61.300 -0.024 0.000 1.324 47 I CB 1.161 39.181 38.000 0.034 0.000 1.409 47 I HN 0.475 nan 8.210 nan 0.000 0.494 48 A N 5.772 128.570 122.820 -0.037 0.000 2.347 48 A HA 0.606 4.926 4.320 -0.000 0.000 0.287 48 A C 0.463 177.878 177.584 -0.282 0.000 1.199 48 A CA -0.274 51.730 52.037 -0.056 0.000 0.851 48 A CB 0.042 18.988 19.000 -0.089 0.000 1.118 48 A HN 0.850 nan 8.150 nan 0.000 0.525 49 G N 0.198 108.674 108.800 -0.540 0.000 2.372 49 G HA2 0.464 4.424 3.960 -0.000 0.000 0.323 49 G HA3 0.464 4.424 3.960 -0.000 0.000 0.323 49 G C -0.696 173.444 174.900 -1.266 0.000 1.152 49 G CA -0.296 43.983 45.100 -1.370 0.000 0.906 49 G HN 0.946 nan 8.290 nan 0.000 0.460 50 C N 4.674 123.420 119.300 -0.924 0.000 3.328 50 C HA 0.716 5.176 4.460 -0.000 0.000 0.230 50 C C -0.573 174.196 174.990 -0.368 0.000 1.232 50 C CA -0.649 58.028 59.018 -0.568 0.000 1.431 50 C CB -1.914 25.619 27.740 -0.343 0.000 1.818 50 C HN 0.686 nan 8.230 nan 0.000 0.484 51 L N 4.552 125.606 121.223 -0.282 0.000 2.482 51 L HA 0.541 4.881 4.340 -0.000 0.000 0.263 51 L C -0.399 176.587 176.870 0.193 0.000 0.957 51 L CA -0.354 54.485 54.840 -0.001 0.000 0.836 51 L CB 1.328 43.498 42.059 0.184 0.000 1.324 51 L HN 0.523 nan 8.230 nan 0.000 0.406 52 H N 4.555 123.757 119.070 0.220 0.000 3.221 52 H HA -0.145 4.411 4.556 -0.000 0.000 0.272 52 H C 0.203 175.659 175.328 0.214 0.000 0.865 52 H CA 0.425 56.586 56.048 0.187 0.000 1.419 52 H CB 0.252 30.099 29.762 0.141 0.000 1.377 52 H HN 0.437 nan 8.280 nan 0.000 0.535 53 M N 4.734 124.506 119.600 0.285 0.000 3.254 53 M HA 0.032 4.512 4.480 -0.000 0.000 0.257 53 M C 0.091 176.459 176.300 0.113 0.000 1.490 53 M CA -0.247 55.166 55.300 0.188 0.000 1.620 53 M CB -0.789 31.919 32.600 0.180 0.000 1.157 53 M HN 0.624 nan 8.290 nan 0.000 0.541 54 T N -0.288 114.328 114.554 0.103 0.000 2.922 54 T HA 0.385 4.735 4.350 -0.000 0.000 0.281 54 T C 1.248 175.935 174.700 -0.022 0.000 1.005 54 T CA -0.929 61.209 62.100 0.064 0.000 0.982 54 T CB 0.880 69.814 68.868 0.111 0.000 1.158 54 T HN 0.435 nan 8.240 nan 0.000 0.566 55 M N 0.088 119.653 119.600 -0.059 0.000 2.202 55 M HA -0.086 4.394 4.480 -0.000 0.000 0.262 55 M C 2.120 178.402 176.300 -0.030 0.000 1.063 55 M CA 1.623 56.854 55.300 -0.115 0.000 1.097 55 M CB -1.531 30.992 32.600 -0.128 0.000 1.382 55 M HN 0.693 nan 8.290 nan 0.000 0.413 56 Q N -0.717 119.126 119.800 0.071 0.000 2.083 56 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 56 Q C 2.077 178.235 176.000 0.264 0.000 0.969 56 Q CA 1.816 57.736 55.803 0.196 0.000 0.838 56 Q CB -0.682 28.199 28.738 0.238 0.000 0.900 56 Q HN 0.443 nan 8.270 nan 0.000 0.436 57 T N 0.512 115.163 114.554 0.161 0.000 2.867 57 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 57 T C 1.817 176.291 174.700 -0.375 0.000 1.057 57 T CA 0.981 62.964 62.100 -0.195 0.000 1.136 57 T CB -0.345 68.442 68.868 -0.137 0.000 0.874 57 T HN 0.386 nan 8.240 nan 0.000 0.466 58 A N 1.180 123.844 122.820 -0.260 0.000 1.908 58 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 58 A C 2.525 179.968 177.584 -0.236 0.000 1.181 58 A CA 1.488 53.354 52.037 -0.286 0.000 0.627 58 A CB -0.994 17.870 19.000 -0.226 0.000 0.818 58 A HN 0.383 nan 8.150 nan 0.000 0.445 59 V N -0.310 119.521 119.914 -0.138 0.000 2.515 59 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 59 V C 2.433 178.460 176.094 -0.112 0.000 1.058 59 V CA 1.696 63.945 62.300 -0.086 0.000 1.064 59 V CB -0.762 31.059 31.823 -0.003 0.000 0.675 59 V HN 0.603 nan 8.190 nan 0.000 0.461 60 L N 0.245 121.358 121.223 -0.182 0.000 2.027 60 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 60 L C 2.171 178.830 176.870 -0.351 0.000 1.074 60 L CA 1.887 56.554 54.840 -0.287 0.000 0.745 60 L CB -0.476 41.205 42.059 -0.631 0.000 0.898 60 L HN 0.203 nan 8.230 nan 0.000 0.433 61 I N -0.351 119.905 120.570 -0.522 0.000 2.286 61 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 61 I C 2.285 178.225 176.117 -0.295 0.000 1.115 61 I CA 1.354 62.321 61.300 -0.554 0.000 1.392 61 I CB -0.382 37.160 38.000 -0.762 0.000 1.065 61 I HN 0.382 nan 8.210 nan 0.000 0.418 62 E N 0.079 120.138 120.200 -0.235 0.000 2.216 62 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 62 E C 2.095 178.634 176.600 -0.102 0.000 0.988 62 E CA 1.334 57.645 56.400 -0.149 0.000 0.834 62 E CB -0.061 29.561 29.700 -0.130 0.000 0.772 62 E HN 0.488 nan 8.360 nan 0.000 0.479 63 T N 1.953 116.447 114.554 -0.099 0.000 2.737 63 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 63 T C 2.077 176.746 174.700 -0.052 0.000 1.038 63 T CA 0.767 62.835 62.100 -0.054 0.000 1.144 63 T CB -0.205 68.641 68.868 -0.037 0.000 0.866 63 T HN 0.072 nan 8.240 nan 0.000 0.434 64 L N 0.870 122.044 121.223 -0.081 0.000 2.042 64 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 64 L C 2.652 179.492 176.870 -0.050 0.000 1.076 64 L CA 0.981 55.783 54.840 -0.063 0.000 0.749 64 L CB -0.757 41.268 42.059 -0.056 0.000 0.893 64 L HN 0.144 nan 8.230 nan 0.000 0.432 65 V N -0.502 119.376 119.914 -0.060 0.000 2.548 65 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 65 V C 2.444 178.521 176.094 -0.028 0.000 1.055 65 V CA 1.621 63.894 62.300 -0.044 0.000 1.065 65 V CB -0.427 31.360 31.823 -0.060 0.000 0.681 65 V HN 0.419 nan 8.190 nan 0.000 0.462 66 E N 0.678 120.862 120.200 -0.027 0.000 2.153 66 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 66 E C 1.696 178.305 176.600 0.014 0.000 0.988 66 E CA 1.201 57.597 56.400 -0.006 0.000 0.811 66 E CB -0.266 29.431 29.700 -0.004 0.000 0.746 66 E HN 0.427 nan 8.360 nan 0.000 0.466 67 L N -0.914 120.315 121.223 0.011 0.000 2.610 67 L HA 0.264 4.604 4.340 -0.000 0.000 0.232 67 L C 1.715 178.600 176.870 0.024 0.000 1.149 67 L CA 1.241 56.099 54.840 0.030 0.000 0.872 67 L CB 0.106 42.169 42.059 0.005 0.000 0.992 67 L HN 0.409 nan 8.230 nan 0.000 0.447 68 G N -1.988 106.817 108.800 0.008 0.000 2.253 68 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.209 68 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.209 68 G C 0.603 175.497 174.900 -0.010 0.000 0.997 68 G CA -0.129 44.979 45.100 0.013 0.000 0.640 68 G HN 0.582 nan 8.290 nan 0.000 0.496 69 A N 0.610 123.403 122.820 -0.044 0.000 2.498 69 A HA 0.546 4.866 4.320 -0.000 0.000 0.239 69 A C 0.441 178.022 177.584 -0.005 0.000 1.068 69 A CA 0.591 52.584 52.037 -0.073 0.000 0.766 69 A CB 0.179 19.117 19.000 -0.103 0.000 1.003 69 A HN 0.494 nan 8.150 nan 0.000 0.497 70 E N 0.078 120.308 120.200 0.050 0.000 2.343 70 E HA 0.505 4.855 4.350 -0.000 0.000 0.269 70 E C -0.987 175.744 176.600 0.219 0.000 1.047 70 E CA -0.278 56.195 56.400 0.122 0.000 0.874 70 E CB 1.354 31.188 29.700 0.223 0.000 1.033 70 E HN 0.385 nan 8.360 nan 0.000 0.409 71 V N 2.930 122.912 119.914 0.113 0.000 2.851 71 V HA 0.419 4.539 4.120 -0.000 0.000 0.307 71 V C -0.676 175.473 176.094 0.093 0.000 1.129 71 V CA -0.848 61.576 62.300 0.206 0.000 0.932 71 V CB 2.148 34.083 31.823 0.187 0.000 1.024 71 V HN 0.620 nan 8.190 nan 0.000 0.426 72 R N 2.835 123.464 120.500 0.215 0.000 2.621 72 R HA 0.505 4.845 4.340 -0.000 0.000 0.292 72 R C -1.671 174.791 176.300 0.270 0.000 0.969 72 R CA -0.561 55.632 56.100 0.155 0.000 0.887 72 R CB 2.641 32.973 30.300 0.053 0.000 1.180 72 R HN 0.705 nan 8.270 nan 0.000 0.450 73 W N 1.364 122.675 121.300 0.018 0.000 2.844 73 W HA 0.708 5.368 4.660 -0.000 0.000 0.340 73 W C -1.280 175.266 176.519 0.045 0.000 1.093 73 W CA -0.477 56.868 57.345 -0.001 0.000 1.212 73 W CB 2.373 31.801 29.460 -0.054 0.000 1.422 73 W HN 0.639 nan 8.180 nan 0.000 0.515 74 A N 2.206 124.958 122.820 -0.113 0.000 2.515 74 A HA 0.503 4.823 4.320 -0.000 0.000 0.298 74 A C -0.910 176.632 177.584 -0.071 0.000 1.059 74 A CA -0.463 51.547 52.037 -0.045 0.000 0.698 74 A CB 1.834 20.718 19.000 -0.193 0.000 1.289 74 A HN 0.373 nan 8.150 nan 0.000 0.404 75 S N -0.446 115.270 115.700 0.026 0.000 2.576 75 S HA 0.255 4.725 4.470 -0.000 0.000 0.276 75 S C 1.067 175.696 174.600 0.048 0.000 1.339 75 S CA 0.073 58.314 58.200 0.068 0.000 1.039 75 S CB 0.156 63.420 63.200 0.105 0.000 0.902 75 S HN 1.692 nan 8.310 nan 0.000 0.516 76 C N 3.741 123.031 119.300 -0.017 0.000 2.693 76 C HA 0.530 4.990 4.460 -0.000 0.000 0.286 76 C C 0.370 175.385 174.990 0.043 0.000 1.277 76 C CA -0.942 58.103 59.018 0.045 0.000 1.705 76 C CB -1.983 25.662 27.740 -0.158 0.000 1.879 76 C HN 0.724 nan 8.230 nan 0.000 0.607 77 N N 0.679 119.429 118.700 0.083 0.000 2.405 77 N HA 0.307 5.047 4.740 -0.000 0.000 0.274 77 N C 0.619 176.095 175.510 -0.058 0.000 1.170 77 N CA -0.370 52.664 53.050 -0.026 0.000 0.848 77 N CB 1.619 40.183 38.487 0.128 0.000 1.629 77 N HN 0.349 nan 8.380 nan 0.000 0.481 78 I N -1.105 119.305 120.570 -0.267 0.000 2.394 78 I HA 0.014 4.184 4.170 -0.000 0.000 0.251 78 I C 0.270 176.171 176.117 -0.361 0.000 1.136 78 I CA 1.343 62.402 61.300 -0.401 0.000 1.425 78 I CB -0.225 37.365 38.000 -0.684 0.000 1.079 78 I HN 0.198 nan 8.210 nan 0.000 0.425 79 F N 1.436 121.400 119.950 0.025 0.000 2.668 79 F HA 0.250 4.777 4.527 -0.000 0.000 0.301 79 F C 2.187 178.021 175.800 0.056 0.000 1.106 79 F CA -0.111 57.917 58.000 0.046 0.000 1.289 79 F CB -0.131 38.893 39.000 0.040 0.000 1.006 79 F HN 0.133 nan 8.300 nan 0.000 0.535 80 S N -2.364 113.461 115.700 0.208 0.000 2.492 80 S HA 0.044 4.514 4.470 -0.000 0.000 0.218 80 S C 0.975 175.676 174.600 0.169 0.000 1.016 80 S CA 0.003 58.305 58.200 0.171 0.000 0.916 80 S CB -0.682 62.658 63.200 0.233 0.000 0.791 80 S HN 0.086 nan 8.310 nan 0.000 0.513 81 T N 3.385 118.042 114.554 0.172 0.000 2.934 81 T HA 0.098 4.448 4.350 -0.000 0.000 0.306 81 T C -0.308 174.490 174.700 0.164 0.000 1.042 81 T CA 0.448 62.645 62.100 0.162 0.000 1.145 81 T CB 0.352 69.310 68.868 0.151 0.000 0.982 81 T HN 0.438 nan 8.240 nan 0.000 0.544 82 Q N 2.209 122.100 119.800 0.150 0.000 2.372 82 Q HA 0.178 4.517 4.340 -0.000 0.000 0.259 82 Q C 0.251 176.378 176.000 0.212 0.000 0.993 82 Q CA -0.719 55.191 55.803 0.179 0.000 0.854 82 Q CB 1.235 30.087 28.738 0.191 0.000 1.231 82 Q HN 0.530 nan 8.270 nan 0.000 0.462 83 D N 1.141 121.671 120.400 0.216 0.000 2.178 83 D HA -0.185 4.455 4.640 -0.000 0.000 0.201 83 D C 1.684 178.099 176.300 0.192 0.000 0.980 83 D CA 1.337 55.465 54.000 0.213 0.000 0.842 83 D CB 0.205 41.140 40.800 0.225 0.000 0.948 83 D HN 0.649 nan 8.370 nan 0.000 0.472 84 H N 0.078 119.078 119.070 -0.117 0.000 2.462 84 H HA 0.236 4.792 4.556 -0.000 0.000 0.292 84 H C 1.776 176.969 175.328 -0.224 0.000 1.049 84 H CA 1.118 57.026 56.048 -0.234 0.000 1.334 84 H CB -0.705 28.619 29.762 -0.729 0.000 1.404 84 H HN 0.039 nan 8.280 nan 0.000 0.544 85 A N 1.809 124.424 122.820 -0.342 0.000 1.855 85 A HA 0.065 4.385 4.320 -0.000 0.000 0.215 85 A C 2.798 180.278 177.584 -0.174 0.000 1.191 85 A CA 2.081 53.913 52.037 -0.342 0.000 0.613 85 A CB -1.204 17.654 19.000 -0.236 0.000 0.829 85 A HN 0.590 nan 8.150 nan 0.000 0.442 86 A N -0.171 122.613 122.820 -0.060 0.000 1.902 86 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 86 A C 2.492 180.034 177.584 -0.070 0.000 1.181 86 A CA 2.093 54.112 52.037 -0.029 0.000 0.623 86 A CB -1.022 18.029 19.000 0.086 0.000 0.818 86 A HN 1.092 nan 8.150 nan 0.000 0.443 87 A N -0.202 122.595 122.820 -0.037 0.000 1.940 87 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 87 A C 2.458 179.964 177.584 -0.130 0.000 1.176 87 A CA 2.108 54.106 52.037 -0.064 0.000 0.631 87 A CB -0.870 18.145 19.000 0.024 0.000 0.814 87 A HN 1.013 nan 8.150 nan 0.000 0.446 88 A N -0.265 122.473 122.820 -0.137 0.000 1.897 88 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 88 A C 2.011 179.491 177.584 -0.173 0.000 1.181 88 A CA 1.410 53.357 52.037 -0.149 0.000 0.620 88 A CB -0.399 18.497 19.000 -0.172 0.000 0.821 88 A HN 0.380 nan 8.150 nan 0.000 0.443 89 I N 0.083 120.537 120.570 -0.193 0.000 2.315 89 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 89 I C 2.890 178.869 176.117 -0.231 0.000 1.117 89 I CA 1.426 62.603 61.300 -0.206 0.000 1.404 89 I CB -1.418 36.448 38.000 -0.223 0.000 1.071 89 I HN 0.368 nan 8.210 nan 0.000 0.419 90 A N 0.431 123.076 122.820 -0.292 0.000 1.933 90 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 90 A C 2.339 179.630 177.584 -0.488 0.000 1.175 90 A CA 1.729 53.469 52.037 -0.494 0.000 0.628 90 A CB -0.398 18.138 19.000 -0.773 0.000 0.814 90 A HN 0.240 nan 8.150 nan 0.000 0.444 91 K N -0.196 120.004 120.400 -0.334 0.000 2.057 91 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 91 K C 2.088 178.599 176.600 -0.150 0.000 1.050 91 K CA 1.425 57.581 56.287 -0.218 0.000 0.935 91 K CB -0.216 32.200 32.500 -0.141 0.000 0.715 91 K HN 0.305 nan 8.250 nan 0.000 0.439 92 R N -0.714 119.699 120.500 -0.145 0.000 2.249 92 R HA -0.077 4.263 4.340 -0.000 0.000 0.230 92 R C 0.863 177.104 176.300 -0.099 0.000 1.121 92 R CA 1.678 57.711 56.100 -0.111 0.000 0.997 92 R CB -0.286 29.942 30.300 -0.119 0.000 0.867 92 R HN 0.424 nan 8.270 nan 0.000 0.465 93 G N -1.343 107.387 108.800 -0.118 0.000 2.184 93 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.206 93 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.206 93 G C 0.090 174.937 174.900 -0.088 0.000 0.995 93 G CA -0.021 45.030 45.100 -0.081 0.000 0.651 93 G HN 0.241 nan 8.290 nan 0.000 0.511 94 I N 2.573 123.070 120.570 -0.122 0.000 2.441 94 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 94 I C -1.939 174.097 176.117 -0.134 0.000 1.049 94 I CA -2.078 59.150 61.300 -0.121 0.000 1.381 94 I CB 1.202 39.118 38.000 -0.141 0.000 1.409 94 I HN -0.125 nan 8.210 nan 0.000 0.523 95 P HA 0.119 nan 4.420 nan 0.000 0.275 95 P C -0.721 176.397 177.300 -0.305 0.000 1.276 95 P CA 0.024 63.005 63.100 -0.199 0.000 0.782 95 P CB 0.887 32.531 31.700 -0.094 0.000 0.851 96 V N 5.593 125.226 119.914 -0.468 0.000 2.656 96 V HA 0.627 4.747 4.120 -0.000 0.000 0.307 96 V C -1.616 174.156 176.094 -0.537 0.000 1.051 96 V CA -0.827 61.285 62.300 -0.313 0.000 0.893 96 V CB 1.085 32.854 31.823 -0.091 0.000 0.999 96 V HN 0.208 nan 8.190 nan 0.000 0.426 97 F N 5.840 125.919 119.950 0.215 0.000 2.532 97 F HA 0.884 5.411 4.527 -0.000 0.000 0.365 97 F C 0.274 176.171 175.800 0.162 0.000 1.112 97 F CA -0.081 58.097 58.000 0.296 0.000 1.082 97 F CB 1.738 40.820 39.000 0.137 0.000 1.319 97 F HN 0.779 nan 8.300 nan 0.000 0.457 98 A N 3.292 126.339 122.820 0.378 0.000 2.534 98 A HA 0.640 4.960 4.320 -0.000 0.000 0.300 98 A C -1.944 175.850 177.584 0.349 0.000 1.054 98 A CA -0.842 51.253 52.037 0.097 0.000 0.858 98 A CB 0.149 19.225 19.000 0.127 0.000 1.333 98 A HN 0.773 nan 8.150 nan 0.000 0.391 99 W N 1.228 122.644 121.300 0.192 0.000 3.083 99 W HA 0.758 5.418 4.660 -0.000 0.000 0.333 99 W C -0.444 176.181 176.519 0.178 0.000 1.217 99 W CA -1.091 56.357 57.345 0.172 0.000 1.170 99 W CB 1.205 30.762 29.460 0.161 0.000 1.437 99 W HN 0.696 nan 8.180 nan 0.000 0.557 100 K N 1.773 122.389 120.400 0.360 0.000 2.378 100 K HA 0.429 4.749 4.320 -0.000 0.000 0.288 100 K C 0.779 177.624 176.600 0.408 0.000 1.057 100 K CA 1.114 57.591 56.287 0.316 0.000 0.971 100 K CB -0.101 32.571 32.500 0.287 0.000 0.975 100 K HN 1.246 nan 8.250 nan 0.000 0.475 101 G N 3.259 112.279 108.800 0.366 0.000 2.288 101 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.205 101 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.205 101 G C -0.595 174.438 174.900 0.222 0.000 1.071 101 G CA -0.431 44.901 45.100 0.386 0.000 0.788 101 G HN 0.689 nan 8.290 nan 0.000 0.491 102 E N 1.323 121.488 120.200 -0.059 0.000 2.384 102 E HA 0.400 4.750 4.350 -0.000 0.000 0.266 102 E C 1.486 178.066 176.600 -0.034 0.000 1.012 102 E CA 0.556 56.923 56.400 -0.055 0.000 0.901 102 E CB 0.705 30.202 29.700 -0.338 0.000 0.967 102 E HN 0.514 nan 8.360 nan 0.000 0.435 103 T N 0.225 114.840 114.554 0.102 0.000 2.698 103 T HA 0.048 4.398 4.350 -0.000 0.000 0.295 103 T C 1.026 175.747 174.700 0.035 0.000 1.007 103 T CA -0.744 61.386 62.100 0.051 0.000 0.980 103 T CB 0.741 69.665 68.868 0.094 0.000 1.036 103 T HN 0.325 nan 8.240 nan 0.000 0.526 104 E N 0.462 120.673 120.200 0.018 0.000 2.150 104 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 104 E C 2.066 178.732 176.600 0.109 0.000 0.985 104 E CA 1.069 57.489 56.400 0.033 0.000 0.814 104 E CB -0.341 29.358 29.700 -0.003 0.000 0.752 104 E HN 0.741 nan 8.360 nan 0.000 0.466 105 E N 1.214 121.471 120.200 0.095 0.000 2.031 105 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 105 E C 2.023 178.717 176.600 0.157 0.000 0.994 105 E CA 1.220 57.684 56.400 0.106 0.000 0.800 105 E CB -0.118 29.630 29.700 0.080 0.000 0.752 105 E HN 0.331 nan 8.360 nan 0.000 0.447 106 E N -0.557 119.756 120.200 0.189 0.000 2.077 106 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 106 E C 1.908 178.641 176.600 0.222 0.000 0.989 106 E CA 1.034 57.608 56.400 0.289 0.000 0.800 106 E CB -0.261 29.698 29.700 0.430 0.000 0.746 106 E HN 0.317 nan 8.360 nan 0.000 0.452 107 Y N 0.771 121.062 120.300 -0.016 0.000 2.165 107 Y HA -0.293 4.257 4.550 -0.000 0.000 0.286 107 Y C 2.234 178.083 175.900 -0.084 0.000 1.155 107 Y CA 1.622 59.657 58.100 -0.110 0.000 1.164 107 Y CB -0.042 38.341 38.460 -0.128 0.000 0.978 107 Y HN 0.010 nan 8.280 nan 0.000 0.513 108 M N -0.805 118.779 119.600 -0.026 0.000 2.156 108 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 108 M C 1.882 178.056 176.300 -0.210 0.000 1.067 108 M CA 1.738 56.932 55.300 -0.177 0.000 1.131 108 M CB -1.141 31.440 32.600 -0.031 0.000 1.368 108 M HN 0.570 nan 8.290 nan 0.000 0.416 109 W N -0.211 120.973 121.300 -0.194 0.000 2.335 109 W HA -0.259 4.401 4.660 -0.000 0.000 0.311 109 W C 2.285 178.644 176.519 -0.266 0.000 1.213 109 W CA 2.006 59.243 57.345 -0.180 0.000 1.274 109 W CB -0.726 28.697 29.460 -0.063 0.000 1.148 109 W HN 0.257 nan 8.180 nan 0.000 0.498 110 C N 0.539 119.725 119.300 -0.189 0.000 2.403 110 C HA -0.271 4.189 4.460 -0.000 0.000 0.277 110 C C 2.832 177.467 174.990 -0.592 0.000 1.248 110 C CA 1.556 60.313 59.018 -0.435 0.000 1.762 110 C CB -1.498 26.165 27.740 -0.129 0.000 2.014 110 C HN 0.576 nan 8.230 nan 0.000 0.486 111 M N 0.599 119.849 119.600 -0.584 0.000 2.132 111 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 111 M C 2.173 178.170 176.300 -0.505 0.000 1.065 111 M CA 1.713 56.685 55.300 -0.546 0.000 1.122 111 M CB -0.301 31.918 32.600 -0.636 0.000 1.365 111 M HN 0.318 nan 8.290 nan 0.000 0.411 112 K N -0.251 119.797 120.400 -0.587 0.000 2.211 112 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 112 K C 2.031 178.327 176.600 -0.506 0.000 1.050 112 K CA 0.972 56.986 56.287 -0.455 0.000 0.945 112 K CB -0.082 32.178 32.500 -0.400 0.000 0.732 112 K HN 0.412 nan 8.250 nan 0.000 0.451 113 Q N -0.032 119.262 119.800 -0.843 0.000 2.124 113 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 113 Q C 2.179 177.913 176.000 -0.442 0.000 0.977 113 Q CA 1.971 57.201 55.803 -0.954 0.000 0.850 113 Q CB -0.561 26.907 28.738 -2.116 0.000 0.901 113 Q HN 0.506 nan 8.270 nan 0.000 0.429 114 T N -2.256 112.129 114.554 -0.282 0.000 3.113 114 T HA 0.026 4.375 4.350 -0.000 0.000 0.263 114 T C 1.568 176.315 174.700 0.078 0.000 1.143 114 T CA 0.428 62.515 62.100 -0.021 0.000 1.090 114 T CB -0.137 68.699 68.868 -0.053 0.000 0.922 114 T HN 0.173 nan 8.240 nan 0.000 0.521 115 L N 0.204 121.414 121.223 -0.022 0.000 2.667 115 L HA 0.421 4.761 4.340 -0.000 0.000 0.232 115 L C 0.868 177.765 176.870 0.045 0.000 1.138 115 L CA -0.359 54.486 54.840 0.010 0.000 0.921 115 L CB -0.193 41.825 42.059 -0.068 0.000 1.180 115 L HN 0.393 nan 8.230 nan 0.000 0.487 116 K N -1.303 119.150 120.400 0.088 0.000 2.409 116 K HA 0.678 4.998 4.320 -0.000 0.000 0.252 116 K C 0.552 177.270 176.600 0.196 0.000 1.036 116 K CA -0.164 56.218 56.287 0.158 0.000 0.871 116 K CB 1.864 34.387 32.500 0.038 0.000 1.374 116 K HN -0.109 nan 8.250 nan 0.000 0.459 117 G N 0.053 108.970 108.800 0.195 0.000 2.143 117 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 117 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 117 G C -0.433 174.485 174.900 0.029 0.000 0.991 117 G CA 0.244 45.400 45.100 0.094 0.000 0.689 117 G HN 0.400 nan 8.290 nan 0.000 0.522 118 F N 1.274 121.275 119.950 0.084 0.000 2.284 118 F HA 0.579 5.106 4.527 -0.000 0.000 0.297 118 F C 1.474 177.298 175.800 0.039 0.000 1.215 118 F CA 0.342 58.377 58.000 0.058 0.000 1.120 118 F CB 0.678 39.712 39.000 0.058 0.000 1.426 118 F HN 0.094 nan 8.300 nan 0.000 0.514 119 S N -0.159 115.688 115.700 0.244 0.000 2.632 119 S HA 0.598 5.068 4.470 -0.000 0.000 0.271 119 S C 0.298 174.956 174.600 0.096 0.000 1.260 119 S CA -0.247 58.029 58.200 0.127 0.000 1.010 119 S CB 1.052 64.313 63.200 0.101 0.000 0.965 119 S HN 1.150 nan 8.310 nan 0.000 0.534 120 G N 1.611 110.437 108.800 0.044 0.000 2.642 120 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.231 120 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.231 120 G C -1.033 173.838 174.900 -0.049 0.000 1.338 120 G CA -0.421 44.677 45.100 -0.003 0.000 0.883 120 G HN 0.689 nan 8.290 nan 0.000 0.570 121 D N 1.642 121.955 120.400 -0.144 0.000 2.662 121 D HA 0.433 5.073 4.640 -0.000 0.000 0.228 121 D C 1.133 177.152 176.300 -0.468 0.000 1.093 121 D CA 1.090 54.896 54.000 -0.323 0.000 1.075 121 D CB -0.403 40.140 40.800 -0.428 0.000 1.122 121 D HN 0.908 nan 8.370 nan 0.000 0.475 122 G N 1.871 110.607 108.800 -0.108 0.000 2.690 122 G HA2 0.038 3.998 3.960 -0.000 0.000 0.294 122 G HA3 0.038 3.998 3.960 -0.000 0.000 0.294 122 G C -0.445 174.633 174.900 0.296 0.000 0.793 122 G CA -0.295 44.866 45.100 0.101 0.000 1.818 122 G HN 0.175 nan 8.290 nan 0.000 0.515 123 Y N 1.803 122.112 120.300 0.016 0.000 2.334 123 Y HA 0.373 4.923 4.550 -0.000 0.000 0.328 123 Y C -1.689 174.056 175.900 -0.258 0.000 1.130 123 Y CA -3.730 54.337 58.100 -0.055 0.000 1.163 123 Y CB 1.037 39.470 38.460 -0.045 0.000 1.207 123 Y HN 0.294 nan 8.280 nan 0.000 0.471 124 P HA -0.047 nan 4.420 nan 0.000 0.269 124 P C 0.130 177.267 177.300 -0.272 0.000 1.205 124 P CA 0.426 63.158 63.100 -0.612 0.000 0.780 124 P CB 0.654 32.101 31.700 -0.421 0.000 0.858 125 N N -0.087 118.459 118.700 -0.256 0.000 2.171 125 N HA 0.171 4.911 4.740 -0.000 0.000 0.212 125 N C -0.188 175.364 175.510 0.071 0.000 1.184 125 N CA 0.232 53.298 53.050 0.027 0.000 0.888 125 N CB 0.234 38.890 38.487 0.281 0.000 1.038 125 N HN 0.144 nan 8.380 nan 0.000 0.517 126 M N 0.697 120.236 119.600 -0.102 0.000 2.465 126 M HA 0.436 4.916 4.480 -0.000 0.000 0.284 126 M C -1.695 174.541 176.300 -0.107 0.000 1.212 126 M CA -0.404 54.857 55.300 -0.065 0.000 0.910 126 M CB 2.402 34.918 32.600 -0.140 0.000 1.725 126 M HN -0.064 nan 8.290 nan 0.000 0.477 127 L N 2.448 123.623 121.223 -0.079 0.000 2.354 127 L HA 0.748 5.088 4.340 -0.000 0.000 0.269 127 L C -1.124 175.679 176.870 -0.111 0.000 1.005 127 L CA -0.898 53.876 54.840 -0.111 0.000 0.819 127 L CB 2.700 44.699 42.059 -0.100 0.000 1.311 127 L HN 0.628 nan 8.230 nan 0.000 0.423 128 L N 2.356 123.478 121.223 -0.168 0.000 2.406 128 L HA 0.534 4.874 4.340 -0.000 0.000 0.270 128 L C -1.645 175.099 176.870 -0.209 0.000 0.982 128 L CA -0.166 54.582 54.840 -0.153 0.000 0.843 128 L CB 1.655 43.641 42.059 -0.123 0.000 1.225 128 L HN 0.514 nan 8.230 nan 0.000 0.412 129 D N 2.621 122.940 120.400 -0.136 0.000 2.457 129 D HA 0.390 5.030 4.640 -0.000 0.000 0.240 129 D C -1.628 174.612 176.300 -0.099 0.000 1.041 129 D CA -0.055 53.862 54.000 -0.139 0.000 0.861 129 D CB 2.452 43.182 40.800 -0.117 0.000 1.394 129 D HN 0.424 nan 8.370 nan 0.000 0.473 130 D N 1.432 121.765 120.400 -0.112 0.000 2.358 130 D HA 0.464 5.104 4.640 -0.000 0.000 0.253 130 D C 0.662 176.844 176.300 -0.197 0.000 1.288 130 D CA -0.114 53.824 54.000 -0.104 0.000 0.950 130 D CB 0.489 41.263 40.800 -0.042 0.000 1.197 130 D HN 0.610 nan 8.370 nan 0.000 0.550 131 G N 2.095 110.662 108.800 -0.389 0.000 2.278 131 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.210 131 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.210 131 G C 1.044 175.801 174.900 -0.238 0.000 1.000 131 G CA 0.449 45.106 45.100 -0.737 0.000 0.635 131 G HN 1.500 nan 8.290 nan 0.000 0.495 132 G N -0.154 108.585 108.800 -0.102 0.000 2.213 132 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.226 132 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.226 132 G C 0.784 175.712 174.900 0.046 0.000 0.992 132 G CA 1.021 46.107 45.100 -0.023 0.000 0.632 132 G HN 0.614 nan 8.290 nan 0.000 0.511 133 D N 0.104 120.571 120.400 0.111 0.000 2.117 133 D HA -0.033 4.607 4.640 -0.000 0.000 0.197 133 D C 2.469 178.820 176.300 0.085 0.000 0.987 133 D CA 1.350 55.443 54.000 0.155 0.000 0.829 133 D CB -0.147 40.809 40.800 0.259 0.000 0.961 133 D HN 0.435 nan 8.370 nan 0.000 0.460 134 L N 0.853 122.085 121.223 0.014 0.000 2.017 134 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 134 L C 2.177 179.051 176.870 0.007 0.000 1.073 134 L CA 1.758 56.586 54.840 -0.020 0.000 0.745 134 L CB -1.010 40.983 42.059 -0.111 0.000 0.894 134 L HN -0.049 nan 8.230 nan 0.000 0.432 135 T N 0.154 114.695 114.554 -0.021 0.000 2.665 135 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 135 T C 1.737 176.430 174.700 -0.011 0.000 1.035 135 T CA 1.721 63.802 62.100 -0.032 0.000 1.151 135 T CB -0.446 68.393 68.868 -0.048 0.000 0.862 135 T HN 0.353 nan 8.240 nan 0.000 0.438 136 N N 0.323 119.037 118.700 0.022 0.000 2.084 136 N HA -0.080 4.660 4.740 -0.000 0.000 0.190 136 N C 1.547 177.080 175.510 0.038 0.000 1.030 136 N CA 1.106 54.175 53.050 0.032 0.000 0.849 136 N CB -0.668 37.858 38.487 0.065 0.000 1.012 136 N HN 0.451 nan 8.380 nan 0.000 0.423 137 Y N 1.450 121.722 120.300 -0.046 0.000 2.145 137 Y HA -0.141 4.409 4.550 -0.000 0.000 0.286 137 Y C 2.235 178.087 175.900 -0.080 0.000 1.145 137 Y CA 1.127 59.189 58.100 -0.063 0.000 1.148 137 Y CB -0.425 37.987 38.460 -0.080 0.000 0.981 137 Y HN -0.177 nan 8.280 nan 0.000 0.507 138 V N -0.421 119.445 119.914 -0.079 0.000 2.295 138 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 138 V C 2.184 178.172 176.094 -0.177 0.000 1.049 138 V CA 1.814 64.022 62.300 -0.153 0.000 1.024 138 V CB -0.716 31.059 31.823 -0.081 0.000 0.648 138 V HN 0.307 nan 8.190 nan 0.000 0.447 139 L N -0.308 120.841 121.223 -0.124 0.000 2.095 139 L HA -0.030 4.310 4.340 -0.000 0.000 0.204 139 L C 2.013 178.811 176.870 -0.119 0.000 1.080 139 L CA 1.693 56.469 54.840 -0.106 0.000 0.759 139 L CB -0.930 41.085 42.059 -0.074 0.000 0.914 139 L HN 0.294 nan 8.230 nan 0.000 0.439 140 D N -1.088 119.237 120.400 -0.126 0.000 2.289 140 D HA -0.077 4.563 4.640 -0.000 0.000 0.207 140 D C 1.656 177.850 176.300 -0.177 0.000 0.966 140 D CA 0.681 54.610 54.000 -0.119 0.000 0.868 140 D CB 0.540 41.295 40.800 -0.075 0.000 0.943 140 D HN 0.413 nan 8.370 nan 0.000 0.514 141 E N -1.182 118.832 120.200 -0.309 0.000 2.702 141 E HA 0.116 4.466 4.350 -0.000 0.000 0.225 141 E C -0.357 175.958 176.600 -0.476 0.000 0.942 141 E CA -0.021 56.133 56.400 -0.410 0.000 1.210 141 E CB 0.812 30.181 29.700 -0.551 0.000 1.143 141 E HN 0.047 nan 8.360 nan 0.000 0.544 145 L N 2.572 123.736 121.223 -0.099 0.000 2.728 145 L HA 0.344 4.684 4.340 -0.000 0.000 0.238 145 L C 1.759 178.595 176.870 -0.057 0.000 1.143 145 L CA 0.588 55.395 54.840 -0.055 0.000 0.937 145 L CB -0.420 41.578 42.059 -0.101 0.000 1.225 145 L HN 0.766 nan 8.230 nan 0.000 0.507 146 D N 1.430 121.795 120.400 -0.059 0.000 2.133 146 D HA -0.191 4.449 4.640 -0.000 0.000 0.192 146 D C 2.048 178.306 176.300 -0.070 0.000 1.001 146 D CA 1.734 55.695 54.000 -0.064 0.000 0.844 146 D CB -0.475 40.293 40.800 -0.053 0.000 0.944 146 D HN 0.460 nan 8.370 nan 0.000 0.447 147 G N -2.052 106.713 108.800 -0.059 0.000 3.141 147 G HA2 0.383 4.342 3.960 -0.000 0.000 0.218 147 G HA3 0.383 4.342 3.960 -0.000 0.000 0.218 147 G C 1.400 176.219 174.900 -0.136 0.000 1.170 147 G CA 1.378 46.427 45.100 -0.086 0.000 0.769 147 G HN 0.905 nan 8.290 nan 0.000 0.546 148 K N 0.178 120.508 120.400 -0.118 0.000 2.373 148 K HA 0.538 4.858 4.320 -0.000 0.000 0.200 148 K C 0.355 176.869 176.600 -0.143 0.000 1.054 148 K CA 0.042 56.268 56.287 -0.103 0.000 1.065 148 K CB 0.342 32.848 32.500 0.010 0.000 0.886 148 K HN 0.209 nan 8.250 nan 0.000 0.546 149 I N 1.051 121.510 120.570 -0.184 0.000 2.378 149 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 149 I C -0.143 175.882 176.117 -0.153 0.000 0.992 149 I CA -1.243 59.991 61.300 -0.110 0.000 1.154 149 I CB 1.062 39.017 38.000 -0.076 0.000 1.315 149 I HN 0.149 nan 8.210 nan 0.000 0.448 150 Y N 3.887 124.244 120.300 0.096 0.000 2.466 150 Y HA 0.443 4.993 4.550 -0.000 0.000 0.272 150 Y C 1.335 177.293 175.900 0.097 0.000 1.169 150 Y CA 0.073 58.244 58.100 0.119 0.000 1.285 150 Y CB 0.673 39.261 38.460 0.213 0.000 1.078 150 Y HN 0.720 nan 8.280 nan 0.000 0.523 151 G N -0.883 108.018 108.800 0.169 0.000 2.340 151 G HA2 0.387 4.347 3.960 -0.000 0.000 0.298 151 G HA3 0.387 4.347 3.960 -0.000 0.000 0.298 151 G C -2.326 172.588 174.900 0.023 0.000 1.498 151 G CA -0.600 44.553 45.100 0.089 0.000 0.847 151 G HN -0.111 nan 8.290 nan 0.000 0.594 152 V N -0.059 119.843 119.914 -0.019 0.000 2.760 152 V HA 0.821 4.941 4.120 -0.000 0.000 0.309 152 V C -0.425 175.632 176.094 -0.060 0.000 1.077 152 V CA -0.511 61.759 62.300 -0.050 0.000 0.910 152 V CB 2.151 33.933 31.823 -0.068 0.000 1.008 152 V HN 1.036 nan 8.190 nan 0.000 0.424 153 S N 4.325 119.990 115.700 -0.057 0.000 2.437 153 S HA 0.590 5.060 4.470 -0.000 0.000 0.305 153 S C -0.822 173.748 174.600 -0.051 0.000 1.109 153 S CA -0.322 57.850 58.200 -0.048 0.000 1.099 153 S CB 1.343 64.531 63.200 -0.020 0.000 1.004 153 S HN 0.825 nan 8.310 nan 0.000 0.475 154 E N 1.878 122.045 120.200 -0.055 0.000 2.145 154 E HA 0.321 4.670 4.350 -0.000 0.000 0.270 154 E C 0.418 177.006 176.600 -0.021 0.000 0.906 154 E CA -0.521 55.842 56.400 -0.062 0.000 0.761 154 E CB 1.325 30.961 29.700 -0.105 0.000 1.116 154 E HN 0.539 nan 8.360 nan 0.000 0.408 155 E N 2.746 122.945 120.200 -0.001 0.000 2.112 155 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 155 E C 0.278 176.903 176.600 0.041 0.000 0.979 155 E CA 1.166 57.602 56.400 0.060 0.000 0.814 155 E CB 0.189 29.960 29.700 0.118 0.000 0.762 155 E HN 0.577 nan 8.360 nan 0.000 0.460 156 T N -3.870 110.670 114.554 -0.023 0.000 2.930 156 T HA 0.335 4.684 4.350 -0.000 0.000 0.290 156 T C 0.968 175.638 174.700 -0.051 0.000 1.052 156 T CA -0.162 61.918 62.100 -0.033 0.000 1.017 156 T CB 1.381 70.206 68.868 -0.072 0.000 1.137 156 T HN -0.081 nan 8.240 nan 0.000 0.511 157 T N 1.102 115.647 114.554 -0.015 0.000 2.720 157 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 157 T C 2.003 176.699 174.700 -0.007 0.000 1.037 157 T CA 2.071 64.179 62.100 0.014 0.000 1.144 157 T CB -0.801 68.086 68.868 0.032 0.000 0.864 157 T HN 0.781 nan 8.240 nan 0.000 0.444 158 T N 1.073 115.588 114.554 -0.064 0.000 2.777 158 T HA 0.016 4.366 4.350 -0.000 0.000 0.266 158 T C 2.310 176.952 174.700 -0.096 0.000 1.040 158 T CA 1.247 63.307 62.100 -0.067 0.000 1.141 158 T CB -0.766 68.029 68.868 -0.121 0.000 0.868 158 T HN 0.534 nan 8.240 nan 0.000 0.444 159 G N 0.835 109.514 108.800 -0.201 0.000 2.402 159 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 159 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 159 G C 1.696 176.531 174.900 -0.108 0.000 1.162 159 G CA 0.710 45.713 45.100 -0.162 0.000 0.777 159 G HN 0.419 nan 8.290 nan 0.000 0.539 160 V N 0.948 120.806 119.914 -0.094 0.000 2.343 160 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 160 V C 2.673 178.736 176.094 -0.051 0.000 1.051 160 V CA 2.235 64.465 62.300 -0.117 0.000 1.036 160 V CB -0.405 31.394 31.823 -0.040 0.000 0.654 160 V HN 0.466 nan 8.190 nan 0.000 0.451 161 K N 0.789 121.223 120.400 0.055 0.000 2.059 161 K HA -0.330 3.990 4.320 -0.000 0.000 0.212 161 K C 2.015 178.662 176.600 0.078 0.000 1.050 161 K CA 2.435 58.794 56.287 0.118 0.000 0.927 161 K CB -0.343 32.213 32.500 0.093 0.000 0.714 161 K HN 0.530 nan 8.250 nan 0.000 0.447 162 N N 0.559 119.274 118.700 0.025 0.000 2.120 162 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 162 N C 1.788 177.278 175.510 -0.033 0.000 1.024 162 N CA 1.441 54.498 53.050 0.012 0.000 0.852 162 N CB -0.181 38.314 38.487 0.014 0.000 1.003 162 N HN 0.238 nan 8.380 nan 0.000 0.424 163 L N -0.949 120.203 121.223 -0.119 0.000 2.042 163 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 163 L C 1.799 178.552 176.870 -0.196 0.000 1.076 163 L CA 1.077 55.789 54.840 -0.213 0.000 0.749 163 L CB -0.581 41.257 42.059 -0.367 0.000 0.893 163 L HN 0.240 nan 8.230 nan 0.000 0.432 164 Y N 0.124 120.397 120.300 -0.044 0.000 2.263 164 Y HA -0.171 4.379 4.550 -0.000 0.000 0.292 164 Y C 2.527 178.411 175.900 -0.028 0.000 1.130 164 Y CA 0.851 58.925 58.100 -0.043 0.000 1.179 164 Y CB -0.434 38.008 38.460 -0.030 0.000 0.998 164 Y HN 0.047 nan 8.280 nan 0.000 0.532 165 K N -0.087 120.385 120.400 0.120 0.000 2.057 165 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 165 K C 2.194 178.815 176.600 0.034 0.000 1.049 165 K CA 1.470 57.797 56.287 0.066 0.000 0.931 165 K CB -0.127 32.404 32.500 0.051 0.000 0.714 165 K HN 0.243 nan 8.250 nan 0.000 0.440 166 R N 0.413 120.919 120.500 0.011 0.000 2.062 166 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 166 R C 2.364 178.660 176.300 -0.007 0.000 1.136 166 R CA 1.149 57.243 56.100 -0.009 0.000 0.948 166 R CB -0.587 29.695 30.300 -0.032 0.000 0.845 166 R HN 0.097 nan 8.270 nan 0.000 0.430 167 L N 1.603 122.822 121.223 -0.007 0.000 2.043 167 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 167 L C 2.275 179.155 176.870 0.016 0.000 1.075 167 L CA 1.833 56.672 54.840 -0.001 0.000 0.752 167 L CB -0.489 41.576 42.059 0.010 0.000 0.891 167 L HN 0.176 nan 8.230 nan 0.000 0.432 168 Q N -0.730 119.091 119.800 0.034 0.000 2.124 168 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 168 Q C 2.255 178.263 176.000 0.013 0.000 0.977 168 Q CA 1.673 57.492 55.803 0.027 0.000 0.850 168 Q CB -0.092 28.668 28.738 0.036 0.000 0.901 168 Q HN 0.546 nan 8.270 nan 0.000 0.429 169 R N -1.188 119.318 120.500 0.010 0.000 2.310 169 R HA 0.045 4.385 4.340 -0.000 0.000 0.202 169 R C 0.562 176.860 176.300 -0.003 0.000 0.933 169 R CA 0.828 56.930 56.100 0.003 0.000 1.054 169 R CB 0.226 30.528 30.300 0.002 0.000 0.985 169 R HN 0.319 nan 8.270 nan 0.000 0.489 170 G N 1.481 110.279 108.800 -0.004 0.000 2.147 170 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 170 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 170 G C 0.422 175.314 174.900 -0.013 0.000 1.005 170 G CA 0.532 45.627 45.100 -0.008 0.000 0.713 170 G HN 0.419 nan 8.290 nan 0.000 0.515 171 K N -1.064 119.326 120.400 -0.016 0.000 2.387 171 K HA 0.358 4.678 4.320 -0.000 0.000 0.203 171 K C 0.599 177.181 176.600 -0.031 0.000 1.030 171 K CA -0.494 55.779 56.287 -0.023 0.000 1.099 171 K CB 0.356 32.843 32.500 -0.022 0.000 0.863 171 K HN 0.270 nan 8.250 nan 0.000 0.529 172 L N 1.576 122.780 121.223 -0.032 0.000 2.278 172 L HA 0.096 4.436 4.340 -0.000 0.000 0.287 172 L C 0.910 177.761 176.870 -0.032 0.000 1.072 172 L CA 0.642 55.457 54.840 -0.041 0.000 0.819 172 L CB 1.012 43.038 42.059 -0.055 0.000 1.176 172 L HN 0.119 nan 8.230 nan 0.000 0.435 173 T N 2.162 116.695 114.554 -0.035 0.000 3.018 173 T HA 0.249 4.599 4.350 -0.000 0.000 0.246 173 T C 0.727 175.414 174.700 -0.022 0.000 1.026 173 T CA 0.374 62.456 62.100 -0.029 0.000 1.081 173 T CB -0.241 68.603 68.868 -0.041 0.000 0.970 173 T HN 0.476 nan 8.240 nan 0.000 0.475 174 I N 0.900 121.454 120.570 -0.027 0.000 2.392 174 I HA 0.588 4.758 4.170 -0.000 0.000 0.295 174 I C -2.873 173.253 176.117 0.015 0.000 0.985 174 I CA -3.205 58.088 61.300 -0.012 0.000 1.221 174 I CB 1.478 39.459 38.000 -0.032 0.000 1.366 174 I HN -0.210 nan 8.210 nan 0.000 0.467 175 P HA 0.149 nan 4.420 nan 0.000 0.268 175 P C -0.792 176.532 177.300 0.039 0.000 1.205 175 P CA 0.001 63.178 63.100 0.129 0.000 0.771 175 P CB 1.026 32.851 31.700 0.209 0.000 0.858 176 A N 3.761 126.590 122.820 0.015 0.000 2.343 176 A HA 0.663 4.983 4.320 -0.000 0.000 0.316 176 A C -0.564 176.981 177.584 -0.066 0.000 1.104 176 A CA -0.742 51.249 52.037 -0.075 0.000 0.768 176 A CB 0.947 19.850 19.000 -0.162 0.000 1.213 176 A HN 0.513 nan 8.150 nan 0.000 0.456 177 M N 2.859 122.402 119.600 -0.096 0.000 2.129 177 M HA 0.298 4.778 4.480 -0.000 0.000 0.348 177 M C -0.161 176.081 176.300 -0.095 0.000 1.116 177 M CA -0.343 54.903 55.300 -0.090 0.000 1.022 177 M CB 0.826 33.368 32.600 -0.098 0.000 1.599 177 M HN 0.701 nan 8.290 nan 0.000 0.449 178 N N 4.394 123.016 118.700 -0.130 0.000 2.402 178 N HA 0.085 4.825 4.740 -0.000 0.000 0.259 178 N C 0.177 175.730 175.510 0.072 0.000 1.167 178 N CA 0.049 53.055 53.050 -0.073 0.000 0.949 178 N CB 0.532 38.944 38.487 -0.125 0.000 1.212 178 N HN 0.632 nan 8.380 nan 0.000 0.493 179 V N 3.750 123.697 119.914 0.054 0.000 2.446 179 V HA -0.123 3.997 4.120 -0.000 0.000 0.244 179 V C 2.130 178.287 176.094 0.106 0.000 1.039 179 V CA 1.093 63.446 62.300 0.089 0.000 1.045 179 V CB -0.855 31.015 31.823 0.078 0.000 0.681 179 V HN 0.662 nan 8.190 nan 0.000 0.459 180 N N 0.993 119.746 118.700 0.089 0.000 2.096 180 N HA -0.233 4.507 4.740 -0.000 0.000 0.195 180 N C 1.327 176.906 175.510 0.116 0.000 1.017 180 N CA 1.962 55.066 53.050 0.090 0.000 0.870 180 N CB -0.178 38.351 38.487 0.070 0.000 1.024 180 N HN 0.452 nan 8.380 nan 0.000 0.434 181 D N -0.426 120.083 120.400 0.181 0.000 2.328 181 D HA 0.067 4.707 4.640 -0.000 0.000 0.221 181 D C -0.212 176.194 176.300 0.176 0.000 1.072 181 D CA 0.116 54.245 54.000 0.214 0.000 0.850 181 D CB 0.040 41.063 40.800 0.373 0.000 0.922 181 D HN 0.148 nan 8.370 nan 0.000 0.516 182 S N 0.225 116.022 115.700 0.162 0.000 2.558 182 S HA -0.010 4.460 4.470 -0.000 0.000 0.288 182 S C 1.914 176.539 174.600 0.042 0.000 1.318 182 S CA -0.483 57.772 58.200 0.093 0.000 1.056 182 S CB 1.892 65.140 63.200 0.079 0.000 0.853 182 S HN -0.045 nan 8.310 nan 0.000 0.505 183 V N 3.207 123.110 119.914 -0.018 0.000 2.407 183 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 183 V C 2.493 178.639 176.094 0.087 0.000 1.055 183 V CA 2.173 64.442 62.300 -0.053 0.000 1.049 183 V CB -1.270 30.355 31.823 -0.330 0.000 0.662 183 V HN 1.073 nan 8.190 nan 0.000 0.455 184 T N -2.839 111.713 114.554 -0.003 0.000 3.160 184 T HA -0.032 4.318 4.350 -0.000 0.000 0.257 184 T C 1.584 176.253 174.700 -0.052 0.000 1.147 184 T CA 0.687 62.698 62.100 -0.149 0.000 1.064 184 T CB 0.186 68.866 68.868 -0.314 0.000 0.949 184 T HN 0.298 nan 8.240 nan 0.000 0.526 185 K N 1.852 122.284 120.400 0.053 0.000 2.230 185 K HA 0.102 4.422 4.320 -0.000 0.000 0.219 185 K C 2.657 179.309 176.600 0.086 0.000 1.033 185 K CA 1.299 57.621 56.287 0.057 0.000 0.937 185 K CB -0.542 31.988 32.500 0.050 0.000 1.018 185 K HN 0.389 nan 8.250 nan 0.000 0.463 186 S N 1.875 117.611 115.700 0.060 0.000 2.374 186 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 186 S C 1.485 176.045 174.600 -0.067 0.000 1.037 186 S CA 1.151 59.358 58.200 0.011 0.000 1.024 186 S CB -0.254 62.958 63.200 0.020 0.000 0.861 186 S HN 0.212 nan 8.310 nan 0.000 0.456 187 K N -0.040 120.322 120.400 -0.063 0.000 2.444 187 K HA 0.338 4.658 4.320 -0.000 0.000 0.193 187 K C 0.334 176.524 176.600 -0.684 0.000 1.024 187 K CA 0.145 56.244 56.287 -0.312 0.000 1.077 187 K CB -0.154 32.178 32.500 -0.279 0.000 0.833 187 K HN 0.520 nan 8.250 nan 0.000 0.517 188 F N 0.091 119.883 119.950 -0.262 0.000 2.362 188 F HA 0.022 4.549 4.527 -0.000 0.000 0.264 188 F C 2.148 177.846 175.800 -0.171 0.000 0.905 188 F CA -0.031 57.862 58.000 -0.178 0.000 1.142 188 F CB -0.265 38.718 39.000 -0.028 0.000 1.250 188 F HN -0.090 nan 8.300 nan 0.000 0.771 189 D N 0.779 121.223 120.400 0.073 0.000 2.087 189 D HA -0.200 4.440 4.640 -0.000 0.000 0.192 189 D C 1.458 177.688 176.300 -0.117 0.000 0.993 189 D CA 1.911 55.899 54.000 -0.019 0.000 0.828 189 D CB -0.510 40.322 40.800 0.053 0.000 0.968 189 D HN 0.304 nan 8.370 nan 0.000 0.448 190 N N -0.448 118.214 118.700 -0.063 0.000 2.223 190 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 190 N C 1.783 177.193 175.510 -0.167 0.000 1.016 190 N CA 0.579 53.594 53.050 -0.058 0.000 0.863 190 N CB 0.188 38.642 38.487 -0.054 0.000 0.983 190 N HN 0.195 nan 8.380 nan 0.000 0.429 191 L N -0.193 120.852 121.223 -0.297 0.000 2.194 191 L HA 0.043 4.383 4.340 -0.000 0.000 0.197 191 L C 1.588 178.266 176.870 -0.319 0.000 1.106 191 L CA 1.299 55.893 54.840 -0.409 0.000 0.785 191 L CB -0.822 40.805 42.059 -0.719 0.000 0.960 191 L HN -0.020 nan 8.230 nan 0.000 0.465 192 Y N 0.217 120.412 120.300 -0.176 0.000 2.314 192 Y HA 0.125 4.675 4.550 -0.000 0.000 0.293 192 Y C 2.450 178.224 175.900 -0.209 0.000 1.129 192 Y CA 0.646 58.657 58.100 -0.148 0.000 1.201 192 Y CB -1.580 36.833 38.460 -0.079 0.000 0.999 192 Y HN 0.266 nan 8.280 nan 0.000 0.541 193 G N -0.702 107.939 108.800 -0.265 0.000 2.459 193 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 193 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 193 G C 1.720 176.245 174.900 -0.625 0.000 1.183 193 G CA 1.427 46.045 45.100 -0.803 0.000 0.776 193 G HN 0.471 nan 8.290 nan 0.000 0.552 194 C N -0.194 118.859 119.300 -0.412 0.000 2.432 194 C HA 0.115 4.575 4.460 -0.000 0.000 0.280 194 C C 2.777 177.755 174.990 -0.020 0.000 1.353 194 C CA 0.602 59.594 59.018 -0.044 0.000 1.766 194 C CB -0.869 26.872 27.740 0.003 0.000 1.924 194 C HN 0.543 nan 8.230 nan 0.000 0.509 195 R N 0.901 121.374 120.500 -0.045 0.000 2.159 195 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 195 R C 1.831 178.132 176.300 0.002 0.000 1.131 195 R CA 1.550 57.642 56.100 -0.013 0.000 0.982 195 R CB -0.055 30.256 30.300 0.018 0.000 0.868 195 R HN 0.629 nan 8.270 nan 0.000 0.453 196 E N -1.167 119.045 120.200 0.020 0.000 2.206 196 E HA -0.039 4.311 4.350 -0.000 0.000 0.195 196 E C 1.767 178.427 176.600 0.101 0.000 0.935 196 E CA 0.810 57.246 56.400 0.059 0.000 0.875 196 E CB 0.408 30.142 29.700 0.056 0.000 0.841 196 E HN 0.327 nan 8.360 nan 0.000 0.477 197 S N 0.779 116.554 115.700 0.124 0.000 2.489 197 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 197 S C 1.981 176.660 174.600 0.133 0.000 0.995 197 S CA 0.273 58.572 58.200 0.166 0.000 0.934 197 S CB -0.004 63.382 63.200 0.311 0.000 0.771 197 S HN 0.140 nan 8.310 nan 0.000 0.522 198 L N 1.882 123.175 121.223 0.118 0.000 2.007 198 L HA 0.117 4.457 4.340 -0.000 0.000 0.205 198 L C 2.412 179.347 176.870 0.108 0.000 1.073 198 L CA 1.585 56.486 54.840 0.101 0.000 0.744 198 L CB -0.682 41.427 42.059 0.084 0.000 0.898 198 L HN 0.204 nan 8.230 nan 0.000 0.435 199 V N -0.030 119.964 119.914 0.134 0.000 2.626 199 V HA -0.233 3.887 4.120 -0.000 0.000 0.252 199 V C 2.343 178.517 176.094 0.133 0.000 1.067 199 V CA 1.653 64.054 62.300 0.169 0.000 1.081 199 V CB -0.893 31.120 31.823 0.318 0.000 0.686 199 V HN 0.525 nan 8.190 nan 0.000 0.468 200 D N 1.032 121.508 120.400 0.126 0.000 2.104 200 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 200 D C 2.216 178.560 176.300 0.074 0.000 0.994 200 D CA 1.851 55.909 54.000 0.097 0.000 0.830 200 D CB -0.377 40.484 40.800 0.101 0.000 0.959 200 D HN 0.406 nan 8.370 nan 0.000 0.452 201 G N 0.647 109.492 108.800 0.074 0.000 2.421 201 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 201 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 201 G C 2.018 176.950 174.900 0.052 0.000 1.171 201 G CA 0.683 45.818 45.100 0.058 0.000 0.775 201 G HN 0.348 nan 8.290 nan 0.000 0.543 202 I N 0.233 120.841 120.570 0.064 0.000 2.163 202 I HA -0.179 3.991 4.170 -0.000 0.000 0.243 202 I C 2.848 178.990 176.117 0.041 0.000 1.085 202 I CA 1.394 62.730 61.300 0.060 0.000 1.347 202 I CB -0.185 37.859 38.000 0.075 0.000 1.044 202 I HN 0.109 nan 8.210 nan 0.000 0.408 203 K N 0.355 120.777 120.400 0.036 0.000 2.062 203 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 203 K C 2.302 178.907 176.600 0.008 0.000 1.051 203 K CA 0.924 57.217 56.287 0.010 0.000 0.941 203 K CB -0.038 32.456 32.500 -0.009 0.000 0.719 203 K HN 0.224 nan 8.250 nan 0.000 0.440 204 R N 0.260 120.772 120.500 0.020 0.000 2.096 204 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 204 R C 2.300 178.606 176.300 0.009 0.000 1.127 204 R CA 1.279 57.389 56.100 0.017 0.000 0.968 204 R CB -0.267 30.049 30.300 0.028 0.000 0.861 204 R HN 0.166 nan 8.270 nan 0.000 0.440 205 A N 0.353 123.180 122.820 0.012 0.000 1.855 205 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 205 A C 2.142 179.727 177.584 0.002 0.000 1.191 205 A CA 2.073 54.113 52.037 0.005 0.000 0.613 205 A CB -0.440 18.569 19.000 0.014 0.000 0.829 205 A HN 0.482 nan 8.150 nan 0.000 0.442 206 T N -6.203 108.356 114.554 0.008 0.000 2.959 206 T HA 0.214 4.564 4.350 -0.000 0.000 0.254 206 T C 0.204 174.901 174.700 -0.005 0.000 1.003 206 T CA 0.824 62.927 62.100 0.005 0.000 0.950 206 T CB 0.245 69.125 68.868 0.021 0.000 1.090 206 T HN 0.337 nan 8.240 nan 0.000 0.503 207 D N 0.448 120.843 120.400 -0.010 0.000 3.059 207 D HA -0.127 4.513 4.640 -0.000 0.000 0.220 207 D C 0.137 176.418 176.300 -0.031 0.000 1.169 207 D CA 0.620 54.606 54.000 -0.023 0.000 0.902 207 D CB -1.934 38.852 40.800 -0.024 0.000 1.116 207 D HN 0.540 nan 8.370 nan 0.000 0.417 208 V N 0.473 120.375 119.914 -0.021 0.000 2.775 208 V HA 0.250 4.370 4.120 -0.000 0.000 0.299 208 V C 0.733 176.798 176.094 -0.049 0.000 1.062 208 V CA -0.443 61.843 62.300 -0.024 0.000 1.063 208 V CB 1.400 33.223 31.823 0.001 0.000 0.994 208 V HN 0.191 nan 8.190 nan 0.000 0.483 209 M N 6.295 125.859 119.600 -0.060 0.000 2.219 209 M HA 0.259 4.739 4.480 -0.000 0.000 0.353 209 M C 0.401 176.661 176.300 -0.067 0.000 1.304 209 M CA 0.233 55.485 55.300 -0.080 0.000 1.115 209 M CB 0.745 33.297 32.600 -0.079 0.000 1.664 209 M HN 0.607 nan 8.290 nan 0.000 0.459 210 I N 3.033 123.571 120.570 -0.054 0.000 2.385 210 I HA 0.143 4.313 4.170 -0.000 0.000 0.244 210 I C 1.083 177.212 176.117 0.020 0.000 1.089 210 I CA 0.526 61.837 61.300 0.018 0.000 1.410 210 I CB -1.763 36.318 38.000 0.136 0.000 1.117 210 I HN 0.791 nan 8.210 nan 0.000 0.429 211 A N 0.981 123.817 122.820 0.027 0.000 2.591 211 A HA 0.273 4.593 4.320 -0.000 0.000 0.244 211 A C 1.547 179.117 177.584 -0.023 0.000 1.031 211 A CA 1.161 53.213 52.037 0.026 0.000 0.767 211 A CB -0.717 18.295 19.000 0.020 0.000 0.942 211 A HN 0.923 nan 8.150 nan 0.000 0.514 212 G N 1.780 110.572 108.800 -0.013 0.000 2.217 212 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.246 212 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.246 212 G C 0.391 175.243 174.900 -0.080 0.000 0.990 212 G CA 0.624 45.701 45.100 -0.038 0.000 0.627 212 G HN 0.797 nan 8.290 nan 0.000 0.522 213 K N 0.845 121.179 120.400 -0.110 0.000 2.090 213 K HA 0.581 4.901 4.320 -0.000 0.000 0.250 213 K C -0.068 176.563 176.600 0.052 0.000 1.004 213 K CA -0.153 56.023 56.287 -0.185 0.000 0.919 213 K CB 0.903 33.270 32.500 -0.221 0.000 1.045 213 K HN 0.109 nan 8.250 nan 0.000 0.471 214 T N 1.160 115.874 114.554 0.267 0.000 2.744 214 T HA 0.460 4.810 4.350 -0.000 0.000 0.291 214 T C -0.479 174.242 174.700 0.036 0.000 0.957 214 T CA -0.546 61.633 62.100 0.131 0.000 1.002 214 T CB 0.971 69.889 68.868 0.083 0.000 0.919 214 T HN 0.544 nan 8.240 nan 0.000 0.468 215 A N 1.999 124.804 122.820 -0.024 0.000 2.330 215 A HA 0.582 4.902 4.320 -0.000 0.000 0.313 215 A C 0.021 177.526 177.584 -0.130 0.000 1.124 215 A CA -0.733 51.251 52.037 -0.089 0.000 0.774 215 A CB 0.769 19.757 19.000 -0.020 0.000 1.198 215 A HN 0.938 nan 8.150 nan 0.000 0.465 216 C N 4.133 123.294 119.300 -0.232 0.000 2.225 216 C HA 0.600 5.060 4.460 -0.000 0.000 0.328 216 C C -0.103 174.854 174.990 -0.055 0.000 1.187 216 C CA -0.225 58.699 59.018 -0.157 0.000 1.665 216 C CB -1.279 26.333 27.740 -0.213 0.000 2.253 216 C HN 0.626 nan 8.230 nan 0.000 0.497 217 V N 7.031 126.915 119.914 -0.049 0.000 2.383 217 V HA 0.256 4.375 4.120 -0.000 0.000 0.275 217 V C 0.312 176.410 176.094 0.005 0.000 1.036 217 V CA -0.264 62.026 62.300 -0.016 0.000 0.889 217 V CB 0.779 32.574 31.823 -0.046 0.000 0.985 217 V HN 0.991 nan 8.190 nan 0.000 0.459 218 C N 5.112 124.435 119.300 0.038 0.000 2.246 218 C HA 0.800 5.260 4.460 -0.000 0.000 0.329 218 C C 0.888 175.905 174.990 0.045 0.000 1.221 218 C CA -0.171 58.870 59.018 0.038 0.000 1.697 218 C CB -0.760 27.007 27.740 0.046 0.000 2.312 218 C HN 1.326 nan 8.230 nan 0.000 0.509 219 G N 2.453 111.284 108.800 0.053 0.000 2.719 219 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.686 219 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.686 219 G C -1.185 173.787 174.900 0.119 0.000 1.201 219 G CA -0.594 44.549 45.100 0.071 0.000 0.768 219 G HN 0.892 nan 8.290 nan 0.000 0.629 220 Y N 2.008 122.283 120.300 -0.041 0.000 2.712 220 Y HA 0.519 5.069 4.550 -0.000 0.000 0.287 220 Y C 1.033 176.910 175.900 -0.037 0.000 0.944 220 Y CA 0.458 58.523 58.100 -0.057 0.000 1.122 220 Y CB 0.092 38.515 38.460 -0.062 0.000 1.182 220 Y HN 1.053 nan 8.280 nan 0.000 0.632 221 G N 0.118 108.849 108.800 -0.115 0.000 2.574 221 G HA2 0.062 4.022 3.960 -0.000 0.000 0.248 221 G HA3 0.062 4.022 3.960 -0.000 0.000 0.248 221 G C 0.503 175.259 174.900 -0.240 0.000 1.422 221 G CA 0.035 45.055 45.100 -0.134 0.000 1.051 221 G HN 0.240 nan 8.290 nan 0.000 0.560 222 D N -0.957 119.339 120.400 -0.172 0.000 2.117 222 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 222 D C 2.729 178.908 176.300 -0.202 0.000 0.987 222 D CA 0.931 54.808 54.000 -0.206 0.000 0.829 222 D CB -0.258 40.447 40.800 -0.157 0.000 0.961 222 D HN 0.050 nan 8.370 nan 0.000 0.460 223 V N 1.069 120.907 119.914 -0.127 0.000 2.307 223 V HA -0.132 3.988 4.120 -0.000 0.000 0.245 223 V C 2.610 178.636 176.094 -0.112 0.000 1.045 223 V CA 1.969 64.218 62.300 -0.086 0.000 1.024 223 V CB -1.018 30.796 31.823 -0.016 0.000 0.651 223 V HN 0.221 nan 8.190 nan 0.000 0.449 224 G N -0.198 108.521 108.800 -0.134 0.000 2.442 224 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 224 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 224 G C 1.660 176.392 174.900 -0.280 0.000 1.141 224 G CA 0.964 45.981 45.100 -0.138 0.000 0.763 224 G HN 0.477 nan 8.290 nan 0.000 0.554 225 K N 0.069 120.142 120.400 -0.545 0.000 2.063 225 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 225 K C 2.757 179.220 176.600 -0.228 0.000 1.048 225 K CA 1.047 56.963 56.287 -0.618 0.000 0.928 225 K CB -0.389 31.732 32.500 -0.631 0.000 0.713 225 K HN 0.280 nan 8.250 nan 0.000 0.442 226 G N 0.838 109.523 108.800 -0.191 0.000 2.404 226 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 226 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 226 G C 1.640 176.507 174.900 -0.055 0.000 1.174 226 G CA 0.946 45.981 45.100 -0.109 0.000 0.780 226 G HN 0.319 nan 8.290 nan 0.000 0.537 227 C N 1.061 120.330 119.300 -0.052 0.000 2.432 227 C HA 0.162 4.622 4.460 -0.000 0.000 0.277 227 C C 3.543 178.525 174.990 -0.014 0.000 1.249 227 C CA 0.835 59.844 59.018 -0.016 0.000 1.725 227 C CB -1.031 26.706 27.740 -0.004 0.000 2.028 227 C HN 0.559 nan 8.230 nan 0.000 0.477 228 A N 0.880 123.674 122.820 -0.043 0.000 1.877 228 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 228 A C 2.419 180.049 177.584 0.076 0.000 1.186 228 A CA 2.296 54.287 52.037 -0.075 0.000 0.620 228 A CB -1.138 17.662 19.000 -0.333 0.000 0.822 228 A HN 0.595 nan 8.150 nan 0.000 0.443 229 A N -0.139 122.749 122.820 0.113 0.000 1.917 229 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 229 A C 2.524 180.108 177.584 0.001 0.000 1.182 229 A CA 2.626 54.732 52.037 0.115 0.000 0.633 229 A CB -1.113 17.931 19.000 0.073 0.000 0.819 229 A HN 1.151 nan 8.150 nan 0.000 0.448 230 A N -0.519 122.277 122.820 -0.039 0.000 1.873 230 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 230 A C 2.208 179.701 177.584 -0.151 0.000 1.186 230 A CA 1.497 53.452 52.037 -0.137 0.000 0.616 230 A CB -0.620 18.347 19.000 -0.056 0.000 0.823 230 A HN 0.472 nan 8.150 nan 0.000 0.442 231 L N -0.715 120.508 121.223 -0.000 0.000 2.017 231 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 231 L C 2.797 179.715 176.870 0.080 0.000 1.073 231 L CA 1.891 56.779 54.840 0.079 0.000 0.745 231 L CB -0.519 41.587 42.059 0.077 0.000 0.894 231 L HN 0.550 nan 8.230 nan 0.000 0.432 232 R N 0.653 121.205 120.500 0.088 0.000 2.105 232 R HA -0.149 4.190 4.340 -0.000 0.000 0.239 232 R C 2.173 178.483 176.300 0.018 0.000 1.135 232 R CA 1.629 57.789 56.100 0.099 0.000 0.967 232 R CB -0.730 29.686 30.300 0.194 0.000 0.861 232 R HN 0.333 nan 8.270 nan 0.000 0.442 233 G N -0.188 108.556 108.800 -0.093 0.000 2.462 233 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 233 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 233 G C 0.690 175.502 174.900 -0.146 0.000 1.121 233 G CA 0.376 45.355 45.100 -0.201 0.000 0.758 233 G HN 0.340 nan 8.290 nan 0.000 0.559 234 F N 0.413 120.380 119.950 0.028 0.000 2.693 234 F HA 0.387 4.914 4.527 -0.000 0.000 0.303 234 F C 1.852 177.658 175.800 0.010 0.000 1.097 234 F CA -0.696 57.314 58.000 0.016 0.000 1.330 234 F CB 0.230 39.239 39.000 0.014 0.000 1.067 234 F HN 0.237 nan 8.300 nan 0.000 0.565 235 G N 0.194 109.094 108.800 0.166 0.000 2.141 235 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.231 235 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.231 235 G C 0.444 175.393 174.900 0.082 0.000 0.984 235 G CA -0.115 45.045 45.100 0.100 0.000 0.660 235 G HN 0.630 nan 8.290 nan 0.000 0.525 236 A N -0.137 122.744 122.820 0.102 0.000 2.407 236 A HA 0.687 5.007 4.320 -0.000 0.000 0.248 236 A C 0.745 178.376 177.584 0.079 0.000 1.082 236 A CA 0.561 52.645 52.037 0.078 0.000 0.785 236 A CB 0.307 19.359 19.000 0.087 0.000 1.020 236 A HN 0.899 nan 8.150 nan 0.000 0.489 237 R N 2.265 122.805 120.500 0.067 0.000 2.198 237 R HA 0.485 4.825 4.340 -0.000 0.000 0.339 237 R C -1.435 174.913 176.300 0.081 0.000 1.020 237 R CA -0.262 55.882 56.100 0.074 0.000 0.864 237 R CB 0.472 30.805 30.300 0.054 0.000 1.105 237 R HN 0.458 nan 8.270 nan 0.000 0.463 238 V N 6.195 126.192 119.914 0.138 0.000 2.427 238 V HA 0.344 4.464 4.120 -0.000 0.000 0.286 238 V C -0.001 176.150 176.094 0.096 0.000 1.034 238 V CA -0.633 61.728 62.300 0.101 0.000 0.893 238 V CB 1.508 33.396 31.823 0.108 0.000 0.982 238 V HN 0.637 nan 8.190 nan 0.000 0.452 239 V N 3.351 123.261 119.914 -0.006 0.000 2.715 239 V HA 0.864 4.984 4.120 -0.000 0.000 0.310 239 V C -0.569 175.474 176.094 -0.085 0.000 1.054 239 V CA -0.663 61.623 62.300 -0.023 0.000 0.928 239 V CB 1.864 33.671 31.823 -0.027 0.000 1.007 239 V HN 0.475 nan 8.190 nan 0.000 0.437 240 V N 3.034 122.889 119.914 -0.098 0.000 2.680 240 V HA 0.760 4.880 4.120 -0.000 0.000 0.309 240 V C 0.329 176.382 176.094 -0.070 0.000 1.052 240 V CA 0.192 62.418 62.300 -0.124 0.000 0.908 240 V CB 2.355 34.023 31.823 -0.258 0.000 1.001 240 V HN 1.257 nan 8.190 nan 0.000 0.431 241 T N 0.851 115.384 114.554 -0.036 0.000 2.855 241 T HA 0.822 5.172 4.350 -0.000 0.000 0.281 241 T C -0.842 173.860 174.700 0.003 0.000 1.007 241 T CA -0.617 61.473 62.100 -0.017 0.000 1.009 241 T CB 2.185 71.046 68.868 -0.011 0.000 0.983 241 T HN 0.588 nan 8.240 nan 0.000 0.455 242 E N 1.155 121.357 120.200 0.004 0.000 2.372 242 E HA 0.315 4.665 4.350 -0.000 0.000 0.279 242 E C 0.566 177.176 176.600 0.016 0.000 0.946 242 E CA -0.609 55.805 56.400 0.023 0.000 0.769 242 E CB 2.359 32.078 29.700 0.032 0.000 1.230 242 E HN 0.594 nan 8.360 nan 0.000 0.442 243 V N -1.798 118.129 119.914 0.023 0.000 3.471 243 V HA 0.262 4.382 4.120 -0.000 0.000 0.258 243 V C 0.545 176.650 176.094 0.018 0.000 1.192 243 V CA 0.383 62.694 62.300 0.017 0.000 1.116 243 V CB 0.385 32.219 31.823 0.019 0.000 0.792 243 V HN 0.379 nan 8.190 nan 0.000 0.459 244 D N 2.102 122.518 120.400 0.025 0.000 2.317 244 D HA 0.328 4.968 4.640 -0.000 0.000 0.234 244 D C -1.529 174.785 176.300 0.024 0.000 1.112 244 D CA -2.135 51.880 54.000 0.025 0.000 0.840 244 D CB 2.323 43.143 40.800 0.034 0.000 1.078 244 D HN 0.144 nan 8.370 nan 0.000 0.486 245 P HA -0.105 nan 4.420 nan 0.000 0.218 245 P C 1.785 179.094 177.300 0.016 0.000 1.149 245 P CA 0.765 63.871 63.100 0.011 0.000 0.817 245 P CB 0.608 32.312 31.700 0.006 0.000 0.785 246 I N 0.122 120.706 120.570 0.022 0.000 2.163 246 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 246 I C 2.049 178.199 176.117 0.055 0.000 1.081 246 I CA 1.709 63.027 61.300 0.029 0.000 1.353 246 I CB -1.169 36.844 38.000 0.023 0.000 1.054 246 I HN -0.080 nan 8.210 nan 0.000 0.407 247 N N 1.346 120.092 118.700 0.077 0.000 2.149 247 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 247 N C 1.885 177.469 175.510 0.124 0.000 1.019 247 N CA 1.589 54.733 53.050 0.157 0.000 0.857 247 N CB -0.347 38.236 38.487 0.161 0.000 0.997 247 N HN 0.379 nan 8.380 nan 0.000 0.426 248 A N 0.443 123.286 122.820 0.039 0.000 1.902 248 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 248 A C 2.087 179.644 177.584 -0.044 0.000 1.181 248 A CA 1.000 53.020 52.037 -0.028 0.000 0.623 248 A CB -0.720 18.271 19.000 -0.015 0.000 0.818 248 A HN 0.237 nan 8.150 nan 0.000 0.443 249 L N -0.096 121.123 121.223 -0.007 0.000 2.093 249 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 249 L C 2.522 179.392 176.870 -0.000 0.000 1.085 249 L CA 2.068 56.904 54.840 -0.007 0.000 0.755 249 L CB -0.787 41.275 42.059 0.004 0.000 0.904 249 L HN 0.504 nan 8.230 nan 0.000 0.435 250 Q N -0.839 118.986 119.800 0.040 0.000 2.077 250 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 250 Q C 2.245 178.261 176.000 0.027 0.000 0.989 250 Q CA 1.963 57.827 55.803 0.102 0.000 0.853 250 Q CB -0.442 28.448 28.738 0.254 0.000 0.907 250 Q HN 0.664 nan 8.270 nan 0.000 0.418 251 A N 1.003 123.669 122.820 -0.256 0.000 1.902 251 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 251 A C 2.314 179.832 177.584 -0.110 0.000 1.181 251 A CA 1.569 53.275 52.037 -0.552 0.000 0.623 251 A CB -0.831 17.510 19.000 -1.098 0.000 0.818 251 A HN 0.412 nan 8.150 nan 0.000 0.443 252 A N -0.818 121.943 122.820 -0.099 0.000 1.908 252 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 252 A C 2.110 179.664 177.584 -0.050 0.000 1.181 252 A CA 1.971 53.977 52.037 -0.052 0.000 0.627 252 A CB -0.464 18.510 19.000 -0.043 0.000 0.818 252 A HN 0.426 nan 8.150 nan 0.000 0.445 253 M N -0.258 119.321 119.600 -0.035 0.000 2.476 253 M HA -0.009 4.471 4.480 -0.000 0.000 0.262 253 M C 1.031 177.303 176.300 -0.046 0.000 1.079 253 M CA 0.845 56.128 55.300 -0.029 0.000 1.104 253 M CB -0.873 31.724 32.600 -0.005 0.000 1.409 253 M HN 0.362 nan 8.290 nan 0.000 0.467 254 E N -0.332 119.834 120.200 -0.056 0.000 2.489 254 E HA 0.196 4.546 4.350 -0.000 0.000 0.193 254 E C 1.301 177.679 176.600 -0.371 0.000 1.057 254 E CA 0.548 56.867 56.400 -0.136 0.000 0.866 254 E CB 0.257 29.957 29.700 0.000 0.000 0.916 254 E HN 0.610 nan 8.360 nan 0.000 0.500 255 G N 0.788 109.406 108.800 -0.303 0.000 2.168 255 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.197 255 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.197 255 G C -0.345 174.361 174.900 -0.323 0.000 0.997 255 G CA -0.401 44.509 45.100 -0.318 0.000 0.658 255 G HN 0.145 nan 8.290 nan 0.000 0.513 256 Y N 0.750 120.998 120.300 -0.087 0.000 2.342 256 Y HA 0.634 5.184 4.550 -0.000 0.000 0.334 256 Y C 0.794 176.632 175.900 -0.102 0.000 1.067 256 Y CA -0.884 57.157 58.100 -0.099 0.000 1.128 256 Y CB 1.134 39.503 38.460 -0.153 0.000 1.200 256 Y HN 0.200 nan 8.280 nan 0.000 0.464 257 Q N 1.832 121.686 119.800 0.090 0.000 2.274 257 Q HA 0.286 4.626 4.340 -0.000 0.000 0.280 257 Q C -1.180 174.820 176.000 -0.000 0.000 1.047 257 Q CA -0.111 55.708 55.803 0.026 0.000 0.907 257 Q CB 0.579 29.327 28.738 0.016 0.000 1.171 257 Q HN 0.562 nan 8.270 nan 0.000 0.381 258 V N 6.700 126.600 119.914 -0.023 0.000 2.347 258 V HA 0.389 4.509 4.120 -0.000 0.000 0.280 258 V C -0.432 175.645 176.094 -0.028 0.000 1.021 258 V CA -0.460 61.814 62.300 -0.044 0.000 0.847 258 V CB 0.647 32.434 31.823 -0.061 0.000 0.990 258 V HN 0.641 nan 8.190 nan 0.000 0.444 259 L N 4.228 125.435 121.223 -0.028 0.000 2.503 259 L HA 0.748 5.088 4.340 -0.000 0.000 0.248 259 L C -0.784 176.075 176.870 -0.018 0.000 1.126 259 L CA -1.034 53.795 54.840 -0.019 0.000 0.929 259 L CB 1.187 43.237 42.059 -0.015 0.000 1.544 259 L HN 0.284 nan 8.230 nan 0.000 0.404 260 L N 0.414 121.629 121.223 -0.013 0.000 2.357 260 L HA 0.433 4.773 4.340 -0.000 0.000 0.273 260 L C 1.394 178.249 176.870 -0.024 0.000 1.080 260 L CA -0.930 53.902 54.840 -0.013 0.000 0.803 260 L CB 1.637 43.695 42.059 -0.002 0.000 1.174 260 L HN 0.578 nan 8.230 nan 0.000 0.443 261 V N 1.438 121.318 119.914 -0.056 0.000 2.317 261 V HA -0.297 3.822 4.120 -0.000 0.000 0.251 261 V C 2.045 178.091 176.094 -0.079 0.000 1.065 261 V CA 1.990 64.219 62.300 -0.118 0.000 1.049 261 V CB -0.568 31.020 31.823 -0.391 0.000 0.651 261 V HN 0.808 nan 8.190 nan 0.000 0.450 262 E N -0.059 120.124 120.200 -0.027 0.000 2.265 262 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 262 E C 1.829 178.445 176.600 0.026 0.000 0.996 262 E CA 1.121 57.543 56.400 0.037 0.000 0.832 262 E CB -0.309 29.429 29.700 0.062 0.000 0.756 262 E HN 0.631 nan 8.360 nan 0.000 0.491 263 D N -0.581 119.825 120.400 0.011 0.000 2.224 263 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 263 D C 1.428 177.733 176.300 0.008 0.000 0.965 263 D CA 0.628 54.633 54.000 0.008 0.000 0.852 263 D CB 0.353 41.153 40.800 -0.000 0.000 0.947 263 D HN 0.080 nan 8.370 nan 0.000 0.494 264 V N 0.183 120.104 119.914 0.012 0.000 3.477 264 V HA 0.070 4.190 4.120 -0.000 0.000 0.297 264 V C 1.769 177.897 176.094 0.056 0.000 1.433 264 V CA 0.120 62.421 62.300 0.002 0.000 1.052 264 V CB 0.752 32.551 31.823 -0.040 0.000 0.895 264 V HN -0.082 nan 8.190 nan 0.000 0.438 265 V N 0.662 120.651 119.914 0.125 0.000 2.568 265 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 265 V C 2.154 178.391 176.094 0.239 0.000 1.072 265 V CA 2.826 65.287 62.300 0.268 0.000 1.084 265 V CB -0.112 31.785 31.823 0.123 0.000 0.676 265 V HN 0.745 nan 8.190 nan 0.000 0.469 266 E N -0.427 119.840 120.200 0.112 0.000 2.371 266 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 266 E C 1.900 178.516 176.600 0.027 0.000 1.012 266 E CA 1.070 57.516 56.400 0.076 0.000 0.860 266 E CB 0.146 29.873 29.700 0.046 0.000 0.811 266 E HN 0.915 nan 8.360 nan 0.000 0.502 267 E N 0.441 120.630 120.200 -0.017 0.000 2.434 267 E HA 0.209 4.559 4.350 -0.000 0.000 0.207 267 E C 0.510 176.956 176.600 -0.256 0.000 0.929 267 E CA -0.109 56.221 56.400 -0.116 0.000 1.001 267 E CB 0.319 29.973 29.700 -0.078 0.000 1.016 267 E HN -0.009 nan 8.360 nan 0.000 0.502 268 A N 1.502 124.182 122.820 -0.233 0.000 2.488 268 A HA 0.120 4.440 4.320 -0.000 0.000 0.249 268 A C -0.227 177.128 177.584 -0.382 0.000 1.083 268 A CA -0.161 51.631 52.037 -0.409 0.000 0.768 268 A CB -0.130 18.374 19.000 -0.826 0.000 1.017 268 A HN 0.346 nan 8.150 nan 0.000 0.496 269 H N 1.418 120.391 119.070 -0.162 0.000 2.525 269 H HA 0.320 4.875 4.556 -0.000 0.000 0.275 269 H C -0.203 175.099 175.328 -0.043 0.000 0.984 269 H CA 0.970 56.990 56.048 -0.046 0.000 1.264 269 H CB 0.098 29.851 29.762 -0.015 0.000 1.432 269 H HN 0.538 nan 8.280 nan 0.000 0.549 270 I N 0.369 120.888 120.570 -0.086 0.000 2.571 270 I HA 0.199 4.369 4.170 -0.000 0.000 0.289 270 I C -1.431 174.519 176.117 -0.279 0.000 1.115 270 I CA -0.652 60.622 61.300 -0.043 0.000 1.045 270 I CB 2.198 40.211 38.000 0.021 0.000 1.238 270 I HN -0.096 nan 8.210 nan 0.000 0.424 271 F N 5.575 125.568 119.950 0.072 0.000 2.449 271 F HA 0.609 5.136 4.527 -0.000 0.000 0.342 271 F C -0.147 175.686 175.800 0.054 0.000 1.127 271 F CA -0.945 57.083 58.000 0.048 0.000 0.975 271 F CB 1.922 40.951 39.000 0.047 0.000 1.146 271 F HN -0.027 nan 8.300 nan 0.000 0.444 272 V N 1.852 121.872 119.914 0.177 0.000 2.487 272 V HA 0.516 4.636 4.120 -0.000 0.000 0.298 272 V C -0.286 175.877 176.094 0.114 0.000 1.028 272 V CA -0.880 61.499 62.300 0.131 0.000 0.860 272 V CB 2.032 33.904 31.823 0.081 0.000 0.991 272 V HN 0.796 nan 8.190 nan 0.000 0.427 273 T N -0.163 114.457 114.554 0.109 0.000 2.758 273 T HA 0.488 4.838 4.350 -0.000 0.000 0.285 273 T C 0.377 175.122 174.700 0.074 0.000 0.981 273 T CA 0.063 62.216 62.100 0.089 0.000 0.965 273 T CB 1.252 70.176 68.868 0.094 0.000 0.927 273 T HN 0.865 nan 8.240 nan 0.000 0.448 274 T N -1.192 113.398 114.554 0.059 0.000 3.339 274 T HA 0.175 4.525 4.350 -0.000 0.000 0.292 274 T C 1.447 176.175 174.700 0.046 0.000 1.012 274 T CA 0.178 62.306 62.100 0.047 0.000 0.937 274 T CB -0.231 68.652 68.868 0.025 0.000 1.164 274 T HN 0.717 nan 8.240 nan 0.000 0.509 275 T N -2.000 112.589 114.554 0.057 0.000 3.009 275 T HA 0.370 4.719 4.350 -0.000 0.000 0.258 275 T C 2.061 176.799 174.700 0.063 0.000 1.063 275 T CA 0.944 63.077 62.100 0.055 0.000 1.139 275 T CB -0.697 68.204 68.868 0.056 0.000 0.890 275 T HN 1.259 nan 8.240 nan 0.000 0.471 276 G N 1.465 110.313 108.800 0.081 0.000 2.176 276 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.252 276 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.252 276 G C -0.174 174.793 174.900 0.112 0.000 1.024 276 G CA 0.309 45.468 45.100 0.100 0.000 0.755 276 G HN 0.878 nan 8.290 nan 0.000 0.507 277 N N -0.878 117.883 118.700 0.102 0.000 2.405 277 N HA 0.483 5.223 4.740 -0.000 0.000 0.285 277 N C -1.352 174.212 175.510 0.090 0.000 1.262 277 N CA -0.966 52.138 53.050 0.089 0.000 0.773 277 N CB 1.438 39.963 38.487 0.064 0.000 1.490 277 N HN -0.013 nan 8.380 nan 0.000 0.486 278 D N 0.496 120.940 120.400 0.073 0.000 2.294 278 D HA 0.201 4.841 4.640 -0.000 0.000 0.250 278 D C -0.786 175.537 176.300 0.040 0.000 1.058 278 D CA 0.467 54.504 54.000 0.062 0.000 0.950 278 D CB 0.704 41.533 40.800 0.048 0.000 1.158 278 D HN 0.485 nan 8.370 nan 0.000 0.453 279 D N 1.064 121.485 120.400 0.035 0.000 2.746 279 D HA -0.146 4.494 4.640 -0.000 0.000 0.241 279 D C 0.946 177.248 176.300 0.003 0.000 1.140 279 D CA 0.196 54.198 54.000 0.003 0.000 0.707 279 D CB -0.404 40.384 40.800 -0.020 0.000 1.034 279 D HN 0.279 nan 8.370 nan 0.000 0.423 280 I N -0.591 119.992 120.570 0.022 0.000 2.556 280 I HA 0.006 4.176 4.170 -0.000 0.000 0.251 280 I C 1.372 177.501 176.117 0.020 0.000 1.105 280 I CA 0.706 62.021 61.300 0.025 0.000 1.436 280 I CB -0.021 37.998 38.000 0.031 0.000 1.139 280 I HN 0.145 nan 8.210 nan 0.000 0.438 281 I N 2.945 123.505 120.570 -0.018 0.000 2.359 281 I HA 0.219 4.389 4.170 -0.000 0.000 0.284 281 I C 0.481 176.382 176.117 -0.360 0.000 1.018 281 I CA 0.045 61.276 61.300 -0.115 0.000 1.173 281 I CB 0.572 38.506 38.000 -0.109 0.000 1.326 281 I HN 0.190 nan 8.210 nan 0.000 0.462 282 T N 0.934 115.124 114.554 -0.607 0.000 2.883 282 T HA 0.304 4.653 4.350 -0.000 0.000 0.284 282 T C 1.298 175.167 174.700 -1.385 0.000 1.041 282 T CA -0.036 61.569 62.100 -0.825 0.000 1.007 282 T CB 1.423 69.943 68.868 -0.579 0.000 1.220 282 T HN 0.466 nan 8.240 nan 0.000 0.552 283 S N -0.316 114.739 115.700 -1.074 0.000 2.420 283 S HA -0.193 4.277 4.470 -0.000 0.000 0.237 283 S C 1.413 175.386 174.600 -1.047 0.000 1.023 283 S CA 1.464 58.731 58.200 -1.554 0.000 0.991 283 S CB -0.868 61.302 63.200 -1.716 0.000 0.792 283 S HN 0.776 nan 8.310 nan 0.000 0.488 284 E N 0.082 119.771 120.200 -0.852 0.000 2.371 284 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 284 E C 1.579 177.834 176.600 -0.574 0.000 1.012 284 E CA 0.731 56.752 56.400 -0.632 0.000 0.860 284 E CB -0.048 29.306 29.700 -0.577 0.000 0.811 284 E HN 0.818 nan 8.360 nan 0.000 0.502 285 H N -1.250 117.487 119.070 -0.555 0.000 2.439 285 H HA 0.037 4.593 4.556 -0.000 0.000 0.299 285 H C 1.496 176.622 175.328 -0.337 0.000 1.033 285 H CA 0.329 56.096 56.048 -0.468 0.000 1.348 285 H CB 0.138 29.533 29.762 -0.613 0.000 1.449 285 H HN 0.041 nan 8.280 nan 0.000 0.544 286 F N 1.250 121.106 119.950 -0.157 0.000 2.091 286 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 286 F C -0.617 175.191 175.800 0.013 0.000 1.103 286 F CA 0.629 58.581 58.000 -0.080 0.000 1.228 286 F CB -1.790 37.204 39.000 -0.009 0.000 0.984 286 F HN 0.199 nan 8.300 nan 0.000 0.477 287 P HA -0.039 nan 4.420 nan 0.000 0.237 287 P C 0.914 178.277 177.300 0.105 0.000 1.178 287 P CA 1.098 64.305 63.100 0.178 0.000 0.766 287 P CB -0.069 31.736 31.700 0.175 0.000 0.876 288 R N -1.658 118.889 120.500 0.078 0.000 2.290 288 R HA 0.286 4.625 4.340 -0.000 0.000 0.197 288 R C 0.898 177.253 176.300 0.093 0.000 0.913 288 R CA -0.035 56.106 56.100 0.068 0.000 1.040 288 R CB -0.140 30.189 30.300 0.049 0.000 0.992 288 R HN 0.267 nan 8.270 nan 0.000 0.500 289 M N 2.125 121.795 119.600 0.117 0.000 2.243 289 M HA 0.113 4.593 4.480 -0.000 0.000 0.341 289 M C 0.587 176.972 176.300 0.141 0.000 1.130 289 M CA -0.005 55.393 55.300 0.165 0.000 1.162 289 M CB 0.722 33.435 32.600 0.187 0.000 1.497 289 M HN 0.055 nan 8.290 nan 0.000 0.456 290 R N 0.855 121.436 120.500 0.135 0.000 2.827 290 R HA 0.122 4.462 4.340 -0.000 0.000 0.269 290 R C -0.552 175.824 176.300 0.127 0.000 1.048 290 R CA -0.680 55.475 56.100 0.092 0.000 1.173 290 R CB 0.179 30.492 30.300 0.022 0.000 1.070 290 R HN 0.491 nan 8.270 nan 0.000 0.498 291 D N 0.410 120.882 120.400 0.120 0.000 2.458 291 D HA -0.004 4.636 4.640 -0.000 0.000 0.243 291 D C -0.340 176.071 176.300 0.185 0.000 1.146 291 D CA 0.724 54.823 54.000 0.165 0.000 0.877 291 D CB 0.328 41.227 40.800 0.165 0.000 1.176 291 D HN 0.622 nan 8.370 nan 0.000 0.461 292 D N 1.311 121.844 120.400 0.221 0.000 3.012 292 D HA -0.201 4.439 4.640 -0.000 0.000 0.222 292 D C -0.416 175.999 176.300 0.192 0.000 1.167 292 D CA 0.989 55.101 54.000 0.186 0.000 0.854 292 D CB -1.492 39.384 40.800 0.126 0.000 1.107 292 D HN 0.567 nan 8.370 nan 0.000 0.421 293 A N 0.356 123.309 122.820 0.221 0.000 2.584 293 A HA 0.259 4.579 4.320 -0.000 0.000 0.239 293 A C 0.810 178.562 177.584 0.279 0.000 1.043 293 A CA 0.399 52.604 52.037 0.279 0.000 0.756 293 A CB 0.171 19.400 19.000 0.382 0.000 0.963 293 A HN 0.349 nan 8.150 nan 0.000 0.511 294 I N 3.369 124.102 120.570 0.273 0.000 2.315 294 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 294 I C -0.445 175.861 176.117 0.315 0.000 1.006 294 I CA -0.355 61.086 61.300 0.236 0.000 1.265 294 I CB 1.335 39.435 38.000 0.167 0.000 1.387 294 I HN 0.284 nan 8.210 nan 0.000 0.475 295 V N 6.505 126.583 119.914 0.273 0.000 2.417 295 V HA 0.507 4.626 4.120 -0.000 0.000 0.291 295 V C -0.106 176.107 176.094 0.198 0.000 1.024 295 V CA -0.398 62.066 62.300 0.274 0.000 0.861 295 V CB 1.513 33.462 31.823 0.210 0.000 0.985 295 V HN 1.012 nan 8.190 nan 0.000 0.436 296 C N 2.789 122.204 119.300 0.192 0.000 3.288 296 C HA 0.863 5.323 4.460 -0.000 0.000 0.318 296 C C -0.864 174.206 174.990 0.134 0.000 1.356 296 C CA -1.039 58.066 59.018 0.145 0.000 1.359 296 C CB 1.434 29.247 27.740 0.122 0.000 1.688 296 C HN 0.812 nan 8.230 nan 0.000 0.467 297 N N -0.288 118.479 118.700 0.112 0.000 2.258 297 N HA 0.665 5.405 4.740 -0.000 0.000 0.299 297 N C -0.714 174.843 175.510 0.079 0.000 1.047 297 N CA -0.721 52.388 53.050 0.099 0.000 0.814 297 N CB 1.766 40.315 38.487 0.104 0.000 1.413 297 N HN 0.923 nan 8.380 nan 0.000 0.478 298 I N 1.169 121.781 120.570 0.070 0.000 4.147 298 I HA 0.466 4.636 4.170 -0.000 0.000 0.329 298 I C 0.658 176.807 176.117 0.053 0.000 1.424 298 I CA -0.354 60.979 61.300 0.056 0.000 1.127 298 I CB -0.020 38.018 38.000 0.063 0.000 1.128 298 I HN 0.639 nan 8.210 nan 0.000 0.417 299 G N -0.758 108.079 108.800 0.063 0.000 2.599 299 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.264 299 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.264 299 G C 0.408 175.339 174.900 0.051 0.000 1.200 299 G CA -0.000 45.143 45.100 0.072 0.000 0.896 299 G HN 0.366 nan 8.290 nan 0.000 0.536 300 H N 0.161 119.192 119.070 -0.064 0.000 2.267 300 H HA -0.004 4.552 4.556 -0.000 0.000 0.297 300 H C 0.305 175.468 175.328 -0.275 0.000 1.080 300 H CA 1.342 57.259 56.048 -0.219 0.000 1.278 300 H CB -0.142 29.385 29.762 -0.391 0.000 1.365 300 H HN 0.263 nan 8.280 nan 0.000 0.489 301 F N 0.517 120.497 119.950 0.050 0.000 2.397 301 F HA 0.154 4.681 4.527 -0.000 0.000 0.331 301 F C 1.295 177.101 175.800 0.010 0.000 1.090 301 F CA -0.552 57.439 58.000 -0.016 0.000 1.065 301 F CB 1.109 40.136 39.000 0.045 0.000 1.184 301 F HN 0.324 nan 8.300 nan 0.000 0.499 302 D N -2.153 118.382 120.400 0.226 0.000 2.310 302 D HA -0.143 4.497 4.640 -0.000 0.000 0.212 302 D C 1.388 177.771 176.300 0.138 0.000 0.965 302 D CA 1.125 55.213 54.000 0.147 0.000 0.879 302 D CB -0.698 40.173 40.800 0.118 0.000 0.921 302 D HN 0.543 nan 8.370 nan 0.000 0.510 303 T N -2.556 112.083 114.554 0.142 0.000 3.284 303 T HA 0.036 4.386 4.350 -0.000 0.000 0.252 303 T C 1.217 175.981 174.700 0.106 0.000 1.144 303 T CA -0.091 62.070 62.100 0.103 0.000 1.021 303 T CB -0.152 68.749 68.868 0.055 0.000 0.984 303 T HN 0.225 nan 8.240 nan 0.000 0.545 304 E N 0.981 121.254 120.200 0.121 0.000 2.150 304 E HA 0.051 4.401 4.350 -0.000 0.000 0.193 304 E C 0.402 177.063 176.600 0.102 0.000 0.985 304 E CA 0.645 57.106 56.400 0.102 0.000 0.814 304 E CB -0.045 29.717 29.700 0.104 0.000 0.752 304 E HN 0.644 nan 8.360 nan 0.000 0.466 305 I N 1.675 122.325 120.570 0.135 0.000 2.359 305 I HA 0.065 4.235 4.170 -0.000 0.000 0.294 305 I C 0.266 176.518 176.117 0.224 0.000 0.987 305 I CA -0.406 61.015 61.300 0.200 0.000 1.225 305 I CB 1.463 39.592 38.000 0.215 0.000 1.366 305 I HN -0.196 nan 8.210 nan 0.000 0.466 306 Q N 4.547 124.551 119.800 0.339 0.000 2.815 306 Q HA 0.095 4.435 4.340 -0.000 0.000 0.235 306 Q C 0.909 177.085 176.000 0.293 0.000 1.354 306 Q CA -0.211 55.784 55.803 0.320 0.000 0.953 306 Q CB 0.569 29.494 28.738 0.311 0.000 1.613 306 Q HN 0.650 nan 8.270 nan 0.000 0.572 307 V N 0.734 120.729 119.914 0.135 0.000 2.453 307 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 307 V C 2.161 178.245 176.094 -0.016 0.000 1.048 307 V CA 1.961 64.258 62.300 -0.005 0.000 1.049 307 V CB -0.529 31.310 31.823 0.027 0.000 0.672 307 V HN 0.749 nan 8.190 nan 0.000 0.457 308 A N -0.581 122.274 122.820 0.057 0.000 1.917 308 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 308 A C 1.974 179.587 177.584 0.048 0.000 1.182 308 A CA 2.290 54.355 52.037 0.046 0.000 0.633 308 A CB -0.971 18.068 19.000 0.065 0.000 0.819 308 A HN 0.755 nan 8.150 nan 0.000 0.448 309 W N 0.153 121.429 121.300 -0.040 0.000 2.355 309 W HA -0.137 4.523 4.660 -0.000 0.000 0.309 309 W C 1.783 178.220 176.519 -0.137 0.000 1.206 309 W CA 1.664 58.991 57.345 -0.029 0.000 1.284 309 W CB -0.348 29.158 29.460 0.076 0.000 1.145 309 W HN 0.295 nan 8.180 nan 0.000 0.502 310 L N 1.892 123.158 121.223 0.072 0.000 2.021 310 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 310 L C 2.210 178.753 176.870 -0.545 0.000 1.074 310 L CA 2.391 56.984 54.840 -0.413 0.000 0.760 310 L CB -1.069 40.500 42.059 -0.816 0.000 0.889 310 L HN -0.008 nan 8.230 nan 0.000 0.433 311 K N -0.964 119.208 120.400 -0.379 0.000 2.057 311 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 311 K C 2.079 178.572 176.600 -0.177 0.000 1.050 311 K CA 1.188 57.359 56.287 -0.194 0.000 0.935 311 K CB -0.408 32.063 32.500 -0.049 0.000 0.715 311 K HN 0.458 nan 8.250 nan 0.000 0.439 312 A N 1.607 124.281 122.820 -0.243 0.000 1.972 312 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 312 A C 1.558 178.917 177.584 -0.374 0.000 1.169 312 A CA 1.468 53.346 52.037 -0.265 0.000 0.635 312 A CB -0.193 18.649 19.000 -0.263 0.000 0.810 312 A HN 0.261 nan 8.150 nan 0.000 0.446 313 N N -0.779 117.562 118.700 -0.598 0.000 2.197 313 N HA 0.222 4.962 4.740 -0.000 0.000 0.201 313 N C 0.410 175.677 175.510 -0.404 0.000 1.148 313 N CA 0.586 53.239 53.050 -0.661 0.000 0.883 313 N CB 0.296 37.952 38.487 -1.386 0.000 1.012 313 N HN 0.390 nan 8.380 nan 0.000 0.507 314 A N 1.549 124.197 122.820 -0.285 0.000 2.462 314 A HA 0.127 4.447 4.320 -0.000 0.000 0.243 314 A C 1.311 178.868 177.584 -0.044 0.000 1.076 314 A CA -0.024 51.961 52.037 -0.087 0.000 0.773 314 A CB 0.727 19.792 19.000 0.108 0.000 1.010 314 A HN -0.047 nan 8.150 nan 0.000 0.493 315 K N 1.098 121.487 120.400 -0.018 0.000 2.062 315 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 315 K C 0.154 176.761 176.600 0.012 0.000 1.051 315 K CA 1.341 57.620 56.287 -0.012 0.000 0.941 315 K CB -0.019 32.473 32.500 -0.013 0.000 0.719 315 K HN 0.863 nan 8.250 nan 0.000 0.440 316 E N 0.287 120.511 120.200 0.041 0.000 2.317 316 E HA 0.367 4.717 4.350 -0.000 0.000 0.270 316 E C -0.790 175.834 176.600 0.041 0.000 0.885 316 E CA -0.713 55.709 56.400 0.037 0.000 0.760 316 E CB 2.832 32.555 29.700 0.039 0.000 1.227 316 E HN -0.069 nan 8.360 nan 0.000 0.434 317 R N 1.874 122.349 120.500 -0.041 0.000 2.621 317 R HA 0.587 4.927 4.340 -0.000 0.000 0.292 317 R C -1.753 174.428 176.300 -0.198 0.000 0.969 317 R CA -0.584 55.370 56.100 -0.243 0.000 0.887 317 R CB 1.735 31.867 30.300 -0.281 0.000 1.180 317 R HN 0.363 nan 8.270 nan 0.000 0.450 318 V N 3.130 122.896 119.914 -0.248 0.000 2.709 318 V HA 0.261 4.381 4.120 -0.000 0.000 0.308 318 V C -0.602 175.387 176.094 -0.175 0.000 1.062 318 V CA -0.808 61.398 62.300 -0.158 0.000 0.901 318 V CB 1.903 33.663 31.823 -0.105 0.000 1.003 318 V HN 0.790 nan 8.190 nan 0.000 0.425 319 E N 3.019 123.146 120.200 -0.122 0.000 2.044 319 E HA 0.288 4.638 4.350 -0.000 0.000 0.282 319 E C 0.350 176.902 176.600 -0.080 0.000 1.031 319 E CA -0.299 56.039 56.400 -0.103 0.000 0.824 319 E CB 1.513 31.167 29.700 -0.076 0.000 1.076 319 E HN 0.523 nan 8.360 nan 0.000 0.395 320 V N 5.090 124.955 119.914 -0.081 0.000 2.244 320 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 320 V C 0.932 176.995 176.094 -0.052 0.000 1.042 320 V CA 1.949 64.211 62.300 -0.063 0.000 1.006 320 V CB -0.632 31.156 31.823 -0.058 0.000 0.641 320 V HN 0.724 nan 8.190 nan 0.000 0.446 321 K N -0.952 119.416 120.400 -0.054 0.000 2.533 321 K HA 0.444 4.764 4.320 -0.000 0.000 0.284 321 K C -3.308 173.254 176.600 -0.064 0.000 1.025 321 K CA -2.080 54.178 56.287 -0.048 0.000 0.900 321 K CB 1.442 33.919 32.500 -0.037 0.000 1.519 321 K HN -0.167 nan 8.250 nan 0.000 0.432 322 P HA -0.035 nan 4.420 nan 0.000 0.261 322 P C -0.942 176.266 177.300 -0.153 0.000 1.173 322 P CA 0.825 63.865 63.100 -0.099 0.000 0.760 322 P CB 0.337 31.995 31.700 -0.070 0.000 0.783 323 Q N -0.574 119.084 119.800 -0.237 0.000 2.424 323 Q HA -0.138 4.202 4.340 -0.000 0.000 0.234 323 Q C -0.654 175.268 176.000 -0.130 0.000 0.748 323 Q CA 0.981 56.616 55.803 -0.280 0.000 1.286 323 Q CB -2.179 26.350 28.738 -0.349 0.000 1.494 323 Q HN 0.266 nan 8.270 nan 0.000 0.683 324 V N 1.319 121.177 119.914 -0.094 0.000 2.385 324 V HA 0.357 4.477 4.120 -0.000 0.000 0.277 324 V C -0.571 175.480 176.094 -0.072 0.000 1.012 324 V CA -0.625 61.643 62.300 -0.053 0.000 0.832 324 V CB 1.721 33.519 31.823 -0.041 0.000 1.028 324 V HN 0.128 nan 8.190 nan 0.000 0.436 325 D N 3.104 123.464 120.400 -0.067 0.000 2.308 325 D HA 0.472 5.112 4.640 -0.000 0.000 0.242 325 D C -0.037 176.135 176.300 -0.213 0.000 1.059 325 D CA -0.474 53.412 54.000 -0.190 0.000 0.830 325 D CB 1.598 42.256 40.800 -0.237 0.000 1.161 325 D HN 0.343 nan 8.370 nan 0.000 0.494 326 R N 3.212 123.552 120.500 -0.267 0.000 2.215 326 R HA 0.286 4.626 4.340 -0.000 0.000 0.336 326 R C -1.184 174.997 176.300 -0.197 0.000 0.996 326 R CA -0.558 55.463 56.100 -0.132 0.000 0.847 326 R CB 0.274 30.523 30.300 -0.086 0.000 1.127 326 R HN 0.444 nan 8.270 nan 0.000 0.465 327 Y N 1.715 122.054 120.300 0.066 0.000 2.323 327 Y HA 0.221 4.771 4.550 -0.000 0.000 0.331 327 Y C 0.523 176.488 175.900 0.108 0.000 1.092 327 Y CA -0.212 57.918 58.100 0.050 0.000 1.150 327 Y CB 2.150 40.602 38.460 -0.012 0.000 1.200 327 Y HN 0.406 nan 8.280 nan 0.000 0.472 328 T N 5.529 120.207 114.554 0.208 0.000 2.744 328 T HA 0.345 4.695 4.350 -0.000 0.000 0.291 328 T C 0.151 174.866 174.700 0.026 0.000 0.957 328 T CA -0.777 61.358 62.100 0.058 0.000 1.002 328 T CB 0.189 69.077 68.868 0.035 0.000 0.919 328 T HN 0.334 nan 8.240 nan 0.000 0.468 329 M N 1.875 121.464 119.600 -0.019 0.000 2.267 329 M HA 0.408 4.888 4.480 -0.000 0.000 0.303 329 M C 1.850 178.140 176.300 -0.016 0.000 1.164 329 M CA -0.896 54.407 55.300 0.005 0.000 1.060 329 M CB -0.090 32.540 32.600 0.050 0.000 1.455 329 M HN 0.698 nan 8.290 nan 0.000 0.483 330 A N 1.623 124.444 122.820 0.000 0.000 1.958 330 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 330 A C 1.414 178.998 177.584 -0.000 0.000 1.178 330 A CA 2.395 54.431 52.037 -0.001 0.000 0.642 330 A CB -1.206 17.802 19.000 0.014 0.000 0.816 330 A HN 0.944 nan 8.150 nan 0.000 0.453 331 N N -1.432 117.273 118.700 0.008 0.000 2.550 331 N HA 0.243 4.983 4.740 -0.000 0.000 0.186 331 N C 1.126 176.620 175.510 -0.027 0.000 1.110 331 N CA 1.535 54.587 53.050 0.003 0.000 0.912 331 N CB -0.393 38.108 38.487 0.023 0.000 0.968 331 N HN 0.870 nan 8.380 nan 0.000 0.448 332 G N -0.697 108.064 108.800 -0.064 0.000 2.241 332 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.244 332 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.244 332 G C 0.148 174.889 174.900 -0.265 0.000 0.998 332 G CA 0.150 45.179 45.100 -0.118 0.000 0.621 332 G HN 0.477 nan 8.290 nan 0.000 0.519 333 R N 0.194 120.572 120.500 -0.202 0.000 2.543 333 R HA 0.598 4.938 4.340 -0.000 0.000 0.268 333 R C -0.253 175.850 176.300 -0.329 0.000 1.067 333 R CA -0.412 55.551 56.100 -0.227 0.000 1.142 333 R CB 0.368 30.655 30.300 -0.022 0.000 1.110 333 R HN 0.535 nan 8.270 nan 0.000 0.549 334 H N -0.145 118.978 119.070 0.088 0.000 2.533 334 H HA 0.465 5.021 4.556 -0.000 0.000 0.343 334 H C -0.340 175.064 175.328 0.128 0.000 1.160 334 H CA -0.574 55.534 56.048 0.101 0.000 1.218 334 H CB 1.520 31.329 29.762 0.078 0.000 1.566 334 H HN 0.256 nan 8.280 nan 0.000 0.522 335 I N 2.717 123.453 120.570 0.275 0.000 2.466 335 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 335 I C -0.545 175.723 176.117 0.252 0.000 1.026 335 I CA -0.533 60.909 61.300 0.237 0.000 1.078 335 I CB 1.730 39.834 38.000 0.172 0.000 1.249 335 I HN 0.411 nan 8.210 nan 0.000 0.429 336 I N 6.892 127.586 120.570 0.206 0.000 2.291 336 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 336 I C -0.500 175.723 176.117 0.177 0.000 1.050 336 I CA -0.500 60.899 61.300 0.164 0.000 1.245 336 I CB 1.199 39.269 38.000 0.116 0.000 1.405 336 I HN 0.310 nan 8.210 nan 0.000 0.478 337 L N 8.387 129.733 121.223 0.204 0.000 2.307 337 L HA 0.514 4.854 4.340 -0.000 0.000 0.282 337 L C -0.768 176.180 176.870 0.130 0.000 1.051 337 L CA -0.120 54.830 54.840 0.184 0.000 0.804 337 L CB 1.106 43.311 42.059 0.244 0.000 1.197 337 L HN 0.405 nan 8.230 nan 0.000 0.431 338 L N 6.556 127.844 121.223 0.108 0.000 2.296 338 L HA 0.545 4.885 4.340 -0.000 0.000 0.286 338 L C 1.060 177.965 176.870 0.059 0.000 1.023 338 L CA -0.484 54.397 54.840 0.067 0.000 0.812 338 L CB 1.420 43.522 42.059 0.070 0.000 1.223 338 L HN 0.941 nan 8.230 nan 0.000 0.421 339 A N 2.605 125.424 122.820 -0.001 0.000 2.860 339 A HA -0.240 4.080 4.320 -0.000 0.000 0.267 339 A C 0.824 178.476 177.584 0.115 0.000 1.421 339 A CA 1.213 53.234 52.037 -0.026 0.000 0.831 339 A CB -1.969 17.056 19.000 0.041 0.000 1.041 339 A HN 0.987 nan 8.150 nan 0.000 0.623 340 E N -3.591 116.680 120.200 0.118 0.000 2.440 340 E HA -0.233 4.117 4.350 -0.000 0.000 0.246 340 E C 1.325 178.023 176.600 0.163 0.000 1.165 340 E CA 1.217 57.724 56.400 0.178 0.000 0.726 340 E CB -2.064 27.792 29.700 0.259 0.000 1.271 340 E HN 2.508 nan 8.360 nan 0.000 0.397 341 G N -0.363 108.520 108.800 0.138 0.000 2.205 341 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.261 341 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.261 341 G C 0.436 175.411 174.900 0.124 0.000 0.980 341 G CA 0.554 45.730 45.100 0.128 0.000 0.632 341 G HN 0.234 nan 8.290 nan 0.000 0.533 342 R N -0.267 120.322 120.500 0.148 0.000 2.738 342 R HA 0.546 4.886 4.340 -0.000 0.000 0.268 342 R C 0.806 177.158 176.300 0.087 0.000 1.062 342 R CA -0.648 55.529 56.100 0.128 0.000 1.158 342 R CB -0.019 30.415 30.300 0.224 0.000 1.046 342 R HN 0.174 nan 8.270 nan 0.000 0.493 343 L N 2.051 123.293 121.223 0.033 0.000 2.776 343 L HA -0.142 4.198 4.340 -0.000 0.000 0.283 343 L C 1.544 178.428 176.870 0.023 0.000 1.194 343 L CA 0.810 55.652 54.840 0.003 0.000 0.947 343 L CB -0.330 41.686 42.059 -0.072 0.000 1.255 343 L HN 0.531 nan 8.230 nan 0.000 0.481 344 V N 4.226 124.163 119.914 0.038 0.000 2.548 344 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 344 V C 2.073 178.186 176.094 0.032 0.000 1.055 344 V CA 1.745 64.072 62.300 0.046 0.000 1.065 344 V CB -0.351 31.510 31.823 0.062 0.000 0.681 344 V HN 1.135 nan 8.190 nan 0.000 0.462 345 N N 0.681 119.394 118.700 0.021 0.000 2.120 345 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 345 N C 1.648 177.147 175.510 -0.018 0.000 1.024 345 N CA 2.164 55.225 53.050 0.019 0.000 0.852 345 N CB -0.786 37.723 38.487 0.035 0.000 1.003 345 N HN 0.494 nan 8.380 nan 0.000 0.424 346 L N -0.261 120.918 121.223 -0.073 0.000 2.270 346 L HA 0.226 4.566 4.340 -0.000 0.000 0.210 346 L C 2.566 179.441 176.870 0.007 0.000 1.104 346 L CA 0.950 55.739 54.840 -0.085 0.000 0.804 346 L CB -0.423 41.484 42.059 -0.252 0.000 0.937 346 L HN 0.327 nan 8.230 nan 0.000 0.450 347 G N -1.479 107.340 108.800 0.033 0.000 2.394 347 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 347 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 347 G C 1.268 176.181 174.900 0.022 0.000 1.165 347 G CA 0.855 46.001 45.100 0.076 0.000 0.784 347 G HN 0.426 nan 8.290 nan 0.000 0.535 348 C N -0.068 119.242 119.300 0.016 0.000 3.183 348 C HA 0.791 5.251 4.460 -0.000 0.000 0.285 348 C C 1.338 176.344 174.990 0.026 0.000 1.313 348 C CA -0.131 58.892 59.018 0.008 0.000 1.711 348 C CB -0.836 26.909 27.740 0.008 0.000 2.135 348 C HN 0.627 nan 8.230 nan 0.000 0.651 349 A N -0.090 122.751 122.820 0.036 0.000 4.208 349 A HA 0.671 4.991 4.320 -0.000 0.000 0.243 349 A C 0.455 178.070 177.584 0.052 0.000 0.946 349 A CA 0.102 52.168 52.037 0.049 0.000 0.652 349 A CB -0.228 18.806 19.000 0.056 0.000 1.617 349 A HN 0.027 nan 8.150 nan 0.000 0.824 350 S N -0.159 115.576 115.700 0.058 0.000 2.593 350 S HA 0.495 4.964 4.470 -0.000 0.000 0.236 350 S C 0.761 175.382 174.600 0.035 0.000 0.991 350 S CA 0.648 58.884 58.200 0.061 0.000 0.963 350 S CB -0.159 63.090 63.200 0.082 0.000 0.865 350 S HN 2.231 nan 8.310 nan 0.000 0.488 351 G N 1.912 110.714 108.800 0.004 0.000 2.698 351 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.233 351 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.233 351 G C -0.799 174.133 174.900 0.054 0.000 1.352 351 G CA -0.727 44.333 45.100 -0.067 0.000 0.879 351 G HN 0.429 nan 8.290 nan 0.000 0.567 352 H N 1.213 120.287 119.070 0.006 0.000 2.771 352 H HA 0.411 4.967 4.556 -0.000 0.000 0.364 352 H C -1.582 173.763 175.328 0.027 0.000 1.133 352 H CA -0.679 55.379 56.048 0.015 0.000 1.423 352 H CB -0.276 29.481 29.762 -0.009 0.000 1.425 352 H HN 0.360 nan 8.280 nan 0.000 0.606 353 P HA 0.014 nan 4.420 nan 0.000 0.270 353 P C 0.751 178.125 177.300 0.124 0.000 1.223 353 P CA 0.010 63.192 63.100 0.138 0.000 0.785 353 P CB 0.686 32.467 31.700 0.134 0.000 0.923 354 S N 0.554 116.324 115.700 0.116 0.000 2.365 354 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 354 S C 1.535 176.198 174.600 0.105 0.000 1.039 354 S CA 1.387 59.647 58.200 0.100 0.000 1.033 354 S CB -1.094 62.173 63.200 0.111 0.000 0.887 354 S HN 0.549 nan 8.310 nan 0.000 0.447 355 F N 1.593 121.561 119.950 0.029 0.000 2.126 355 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 355 F C 2.334 178.108 175.800 -0.044 0.000 1.096 355 F CA 1.195 59.214 58.000 0.031 0.000 1.255 355 F CB -0.495 38.529 39.000 0.040 0.000 0.997 355 F HN 0.032 nan 8.300 nan 0.000 0.479 356 V N 0.458 120.395 119.914 0.037 0.000 2.453 356 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 356 V C 2.225 178.187 176.094 -0.220 0.000 1.048 356 V CA 1.615 63.862 62.300 -0.089 0.000 1.049 356 V CB -0.247 31.614 31.823 0.063 0.000 0.672 356 V HN 0.317 nan 8.190 nan 0.000 0.457 357 M N -0.483 118.996 119.600 -0.200 0.000 2.358 357 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 357 M C 2.379 178.394 176.300 -0.475 0.000 1.064 357 M CA 1.715 56.739 55.300 -0.461 0.000 1.093 357 M CB -1.731 30.619 32.600 -0.416 0.000 1.401 357 M HN 0.460 nan 8.290 nan 0.000 0.440 358 S N 0.483 116.029 115.700 -0.257 0.000 2.383 358 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 358 S C 1.755 176.249 174.600 -0.177 0.000 1.026 358 S CA 1.161 59.306 58.200 -0.093 0.000 0.981 358 S CB -0.032 63.206 63.200 0.063 0.000 0.818 358 S HN 0.438 nan 8.310 nan 0.000 0.472 359 N N 1.354 119.746 118.700 -0.514 0.000 2.058 359 N HA 0.001 4.741 4.740 -0.000 0.000 0.191 359 N C 1.943 177.333 175.510 -0.200 0.000 1.037 359 N CA 1.607 54.370 53.050 -0.478 0.000 0.848 359 N CB -0.767 37.366 38.487 -0.589 0.000 1.021 359 N HN 0.298 nan 8.380 nan 0.000 0.422 360 S N 0.004 115.577 115.700 -0.211 0.000 2.368 360 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 360 S C 1.442 176.125 174.600 0.137 0.000 1.030 360 S CA 0.819 58.961 58.200 -0.097 0.000 0.999 360 S CB -0.217 62.841 63.200 -0.237 0.000 0.844 360 S HN 0.256 nan 8.310 nan 0.000 0.459 361 F N 0.591 120.546 119.950 0.008 0.000 2.569 361 F HA 0.151 4.678 4.527 -0.000 0.000 0.295 361 F C 2.464 178.275 175.800 0.018 0.000 1.115 361 F CA -1.259 56.755 58.000 0.023 0.000 1.450 361 F CB -1.495 37.517 39.000 0.020 0.000 1.107 361 F HN 0.228 nan 8.300 nan 0.000 0.563 362 C N 0.529 119.948 119.300 0.199 0.000 2.413 362 C HA -0.203 4.257 4.460 -0.000 0.000 0.278 362 C C 2.755 177.804 174.990 0.098 0.000 1.224 362 C CA 1.045 60.139 59.018 0.126 0.000 1.732 362 C CB -1.058 26.755 27.740 0.122 0.000 2.050 362 C HN 0.460 nan 8.230 nan 0.000 0.463 363 N N 0.462 119.214 118.700 0.087 0.000 2.096 363 N HA -0.190 4.550 4.740 -0.000 0.000 0.195 363 N C 1.755 177.317 175.510 0.087 0.000 1.017 363 N CA 1.483 54.580 53.050 0.078 0.000 0.870 363 N CB -0.500 38.031 38.487 0.073 0.000 1.024 363 N HN 0.631 nan 8.380 nan 0.000 0.434 364 Q N 0.458 120.334 119.800 0.127 0.000 2.167 364 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 364 Q C 2.286 178.314 176.000 0.046 0.000 0.970 364 Q CA 0.637 56.500 55.803 0.101 0.000 0.855 364 Q CB -0.158 28.666 28.738 0.142 0.000 0.911 364 Q HN 0.270 nan 8.270 nan 0.000 0.438 365 V N 0.852 120.790 119.914 0.040 0.000 2.323 365 V HA -0.193 3.927 4.120 -0.000 0.000 0.244 365 V C 2.335 178.394 176.094 -0.058 0.000 1.041 365 V CA 1.164 63.454 62.300 -0.016 0.000 1.025 365 V CB -0.492 31.323 31.823 -0.014 0.000 0.656 365 V HN 0.240 nan 8.190 nan 0.000 0.451 366 L N 0.119 121.324 121.223 -0.031 0.000 2.201 366 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 366 L C 2.626 179.490 176.870 -0.010 0.000 1.105 366 L CA 1.158 55.974 54.840 -0.041 0.000 0.775 366 L CB -0.668 41.401 42.059 0.017 0.000 0.913 366 L HN 0.350 nan 8.230 nan 0.000 0.440 367 A N -0.682 122.143 122.820 0.008 0.000 1.872 367 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 367 A C 2.271 179.852 177.584 -0.004 0.000 1.187 367 A CA 0.951 52.989 52.037 0.003 0.000 0.614 367 A CB -0.277 18.729 19.000 0.010 0.000 0.826 367 A HN 0.320 nan 8.150 nan 0.000 0.442 368 Q N -0.259 119.542 119.800 0.000 0.000 2.084 368 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 368 Q C 2.150 178.186 176.000 0.060 0.000 0.978 368 Q CA 1.399 57.212 55.803 0.017 0.000 0.844 368 Q CB -0.390 28.340 28.738 -0.013 0.000 0.898 368 Q HN 0.763 nan 8.270 nan 0.000 0.426 369 I N 0.646 121.217 120.570 0.002 0.000 2.179 369 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 369 I C 2.476 178.630 176.117 0.062 0.000 1.088 369 I CA 1.325 62.626 61.300 0.003 0.000 1.357 369 I CB -0.205 37.687 38.000 -0.180 0.000 1.051 369 I HN 0.187 nan 8.210 nan 0.000 0.409 370 E N 1.328 121.558 120.200 0.050 0.000 2.058 370 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 370 E C 2.146 178.864 176.600 0.196 0.000 0.997 370 E CA 1.536 58.002 56.400 0.109 0.000 0.801 370 E CB -0.254 29.507 29.700 0.101 0.000 0.746 370 E HN 0.395 nan 8.360 nan 0.000 0.450 371 L N -0.386 120.913 121.223 0.126 0.000 2.027 371 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 371 L C 2.504 179.501 176.870 0.211 0.000 1.074 371 L CA 1.364 56.296 54.840 0.152 0.000 0.745 371 L CB -0.555 41.530 42.059 0.043 0.000 0.898 371 L HN 0.423 nan 8.230 nan 0.000 0.433 372 W N 0.993 122.288 121.300 -0.008 0.000 2.443 372 W HA -0.184 4.476 4.660 -0.000 0.000 0.296 372 W C 2.504 178.968 176.519 -0.091 0.000 1.202 372 W CA 1.791 59.098 57.345 -0.062 0.000 1.312 372 W CB -0.071 29.355 29.460 -0.058 0.000 1.120 372 W HN 0.311 nan 8.180 nan 0.000 0.536 373 T N -0.969 113.547 114.554 -0.063 0.000 2.915 373 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 373 T C 1.013 175.579 174.700 -0.223 0.000 1.071 373 T CA 1.038 63.033 62.100 -0.174 0.000 1.132 373 T CB -0.639 68.209 68.868 -0.034 0.000 0.878 373 T HN -0.026 nan 8.240 nan 0.000 0.479 374 N N 1.345 119.953 118.700 -0.154 0.000 2.378 374 N HA 0.143 4.883 4.740 -0.000 0.000 0.243 374 N C 1.347 176.729 175.510 -0.214 0.000 1.137 374 N CA -0.107 52.835 53.050 -0.181 0.000 0.862 374 N CB 0.149 38.522 38.487 -0.191 0.000 1.116 374 N HN 0.390 nan 8.380 nan 0.000 0.499 375 R N 0.621 120.887 120.500 -0.389 0.000 2.275 375 R HA 0.034 4.374 4.340 -0.000 0.000 0.199 375 R C -0.676 175.335 176.300 -0.482 0.000 0.989 375 R CA 0.779 56.532 56.100 -0.579 0.000 1.016 375 R CB 0.447 30.025 30.300 -1.203 0.000 0.918 375 R HN -0.027 nan 8.270 nan 0.000 0.473 376 D N -0.626 119.560 120.400 -0.358 0.000 2.760 376 D HA 0.083 4.723 4.640 -0.000 0.000 0.314 376 D C -0.025 176.174 176.300 -0.167 0.000 1.464 376 D CA 0.039 53.901 54.000 -0.229 0.000 0.797 376 D CB 1.242 41.897 40.800 -0.242 0.000 1.149 376 D HN -0.008 nan 8.370 nan 0.000 0.455 377 T N -1.552 112.902 114.554 -0.166 0.000 2.959 377 T HA 0.268 4.618 4.350 -0.000 0.000 0.254 377 T C 1.297 175.917 174.700 -0.132 0.000 1.003 377 T CA 0.885 62.896 62.100 -0.147 0.000 0.950 377 T CB 0.284 69.046 68.868 -0.175 0.000 1.090 377 T HN 0.305 nan 8.240 nan 0.000 0.503 378 G N 2.256 110.985 108.800 -0.118 0.000 2.176 378 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 378 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 378 G C 0.679 175.498 174.900 -0.135 0.000 1.024 378 G CA 0.944 45.993 45.100 -0.084 0.000 0.755 378 G HN 0.562 nan 8.290 nan 0.000 0.507 379 K N -0.897 119.340 120.400 -0.271 0.000 2.211 379 K HA 0.188 4.508 4.320 -0.000 0.000 0.201 379 K C 0.180 176.423 176.600 -0.595 0.000 1.052 379 K CA 0.303 56.295 56.287 -0.492 0.000 0.973 379 K CB 0.209 32.257 32.500 -0.753 0.000 0.766 379 K HN 0.464 nan 8.250 nan 0.000 0.466 380 Y N 2.344 122.577 120.300 -0.112 0.000 2.712 380 Y HA 0.329 4.879 4.550 -0.000 0.000 0.328 380 Y C -2.315 173.616 175.900 0.051 0.000 0.995 380 Y CA -2.889 55.158 58.100 -0.087 0.000 1.283 380 Y CB 0.966 39.305 38.460 -0.201 0.000 1.092 380 Y HN 0.059 nan 8.280 nan 0.000 0.519 381 P HA 0.114 nan 4.420 nan 0.000 0.265 381 P C 0.380 177.765 177.300 0.141 0.000 1.193 381 P CA 0.174 63.359 63.100 0.141 0.000 0.765 381 P CB 0.606 32.376 31.700 0.117 0.000 0.823 387 Q N 0.253 120.026 119.800 -0.046 0.000 2.378 387 Q HA 0.797 5.137 4.340 -0.000 0.000 0.276 387 Q C -0.739 174.985 176.000 -0.459 0.000 1.083 387 Q CA -0.544 55.081 55.803 -0.296 0.000 0.856 387 Q CB 2.179 30.617 28.738 -0.500 0.000 1.383 387 Q HN 0.828 nan 8.270 nan 0.000 0.458 388 V N 2.152 121.760 119.914 -0.511 0.000 2.481 388 V HA 0.467 4.587 4.120 -0.000 0.000 0.286 388 V C -0.940 174.706 176.094 -0.747 0.000 1.042 388 V CA -0.409 61.576 62.300 -0.524 0.000 0.928 388 V CB 0.644 32.151 31.823 -0.527 0.000 0.986 388 V HN 0.646 nan 8.190 nan 0.000 0.462 389 Y N 2.454 122.550 120.300 -0.339 0.000 2.633 389 Y HA 0.700 5.250 4.550 -0.000 0.000 0.339 389 Y C -0.409 175.223 175.900 -0.448 0.000 1.045 389 Y CA -0.906 57.007 58.100 -0.313 0.000 1.098 389 Y CB 1.797 40.135 38.460 -0.203 0.000 1.296 389 Y HN 0.465 nan 8.280 nan 0.000 0.494 390 F N 0.854 120.945 119.950 0.235 0.000 2.492 390 F HA 0.452 4.979 4.527 -0.000 0.000 0.327 390 F C -0.442 175.438 175.800 0.133 0.000 1.079 390 F CA -1.117 56.976 58.000 0.154 0.000 0.967 390 F CB 0.944 40.031 39.000 0.145 0.000 1.169 390 F HN 0.111 nan 8.300 nan 0.000 0.472 391 L N 3.937 125.332 121.223 0.285 0.000 2.543 391 L HA 0.110 4.450 4.340 -0.000 0.000 0.285 391 L C -2.045 174.947 176.870 0.202 0.000 1.236 391 L CA -1.132 53.822 54.840 0.190 0.000 0.871 391 L CB -0.482 41.660 42.059 0.138 0.000 1.121 391 L HN 0.328 nan 8.230 nan 0.000 0.501 392 P HA 0.040 nan 4.420 nan 0.000 0.269 392 P C 0.160 177.524 177.300 0.106 0.000 1.209 392 P CA -0.286 62.896 63.100 0.138 0.000 0.776 392 P CB 0.487 32.254 31.700 0.112 0.000 0.876 393 K N 2.655 123.110 120.400 0.092 0.000 2.147 393 K HA -0.215 4.105 4.320 -0.000 0.000 0.205 393 K C 2.125 178.770 176.600 0.074 0.000 1.049 393 K CA 1.980 58.317 56.287 0.084 0.000 0.936 393 K CB -0.400 32.152 32.500 0.087 0.000 0.722 393 K HN 0.316 nan 8.250 nan 0.000 0.446 394 K N 1.189 121.622 120.400 0.055 0.000 2.044 394 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 394 K C 1.989 178.628 176.600 0.065 0.000 1.049 394 K CA 1.938 58.251 56.287 0.044 0.000 0.927 394 K CB -1.062 31.455 32.500 0.028 0.000 0.713 394 K HN 0.245 nan 8.250 nan 0.000 0.443 395 L N 0.108 121.375 121.223 0.073 0.000 2.179 395 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 395 L C 2.448 179.356 176.870 0.065 0.000 1.096 395 L CA 0.944 55.831 54.840 0.077 0.000 0.779 395 L CB -0.393 41.716 42.059 0.083 0.000 0.922 395 L HN 0.436 nan 8.230 nan 0.000 0.443 396 D N 0.846 121.282 120.400 0.059 0.000 2.092 396 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 396 D C 2.012 178.325 176.300 0.021 0.000 0.994 396 D CA 1.498 55.514 54.000 0.028 0.000 0.828 396 D CB 0.163 40.977 40.800 0.024 0.000 0.963 396 D HN 0.342 nan 8.370 nan 0.000 0.450 397 E N 0.341 120.582 120.200 0.069 0.000 2.077 397 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 397 E C 2.131 178.784 176.600 0.089 0.000 0.989 397 E CA 0.642 57.107 56.400 0.109 0.000 0.800 397 E CB -0.009 29.815 29.700 0.207 0.000 0.746 397 E HN 0.206 nan 8.360 nan 0.000 0.452 398 K N 1.042 121.491 120.400 0.082 0.000 2.044 398 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 398 K C 2.119 178.752 176.600 0.056 0.000 1.049 398 K CA 1.536 57.866 56.287 0.072 0.000 0.927 398 K CB -0.109 32.437 32.500 0.076 0.000 0.713 398 K HN -0.003 nan 8.250 nan 0.000 0.443 399 V N 1.283 121.224 119.914 0.046 0.000 2.255 399 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 399 V C 2.542 178.678 176.094 0.069 0.000 1.051 399 V CA 2.151 64.480 62.300 0.048 0.000 1.018 399 V CB -0.996 30.820 31.823 -0.012 0.000 0.641 399 V HN 0.503 nan 8.190 nan 0.000 0.445 400 A N 0.107 122.907 122.820 -0.034 0.000 1.883 400 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 400 A C 2.443 180.052 177.584 0.042 0.000 1.186 400 A CA 2.305 54.301 52.037 -0.069 0.000 0.624 400 A CB -0.969 17.973 19.000 -0.096 0.000 0.822 400 A HN 0.633 nan 8.150 nan 0.000 0.444 401 A N -0.456 122.394 122.820 0.049 0.000 1.978 401 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 401 A C 2.077 179.676 177.584 0.026 0.000 1.170 401 A CA 1.527 53.595 52.037 0.050 0.000 0.636 401 A CB -0.588 18.449 19.000 0.063 0.000 0.810 401 A HN 0.495 nan 8.150 nan 0.000 0.448 402 L N -1.839 119.381 121.223 -0.005 0.000 2.376 402 L HA -0.107 4.233 4.340 -0.000 0.000 0.219 402 L C 1.798 178.508 176.870 -0.266 0.000 1.133 402 L CA 0.945 55.703 54.840 -0.136 0.000 0.816 402 L CB -0.322 41.609 42.059 -0.214 0.000 0.933 402 L HN 0.508 nan 8.230 nan 0.000 0.449 403 H N -1.790 117.263 119.070 -0.028 0.000 2.586 403 H HA 0.130 4.686 4.556 -0.000 0.000 0.273 403 H C 1.932 177.364 175.328 0.174 0.000 0.997 403 H CA -0.012 56.049 56.048 0.021 0.000 1.177 403 H CB 0.443 30.090 29.762 -0.192 0.000 1.471 403 H HN 0.132 nan 8.280 nan 0.000 0.538 404 L N -0.532 120.794 121.223 0.171 0.000 2.072 404 L HA -0.028 4.311 4.340 -0.000 0.000 0.205 404 L C 2.685 179.618 176.870 0.104 0.000 1.079 404 L CA 1.194 56.116 54.840 0.136 0.000 0.752 404 L CB -0.578 41.530 42.059 0.082 0.000 0.906 404 L HN 0.400 nan 8.230 nan 0.000 0.436 405 G N 0.512 109.356 108.800 0.073 0.000 2.491 405 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.218 405 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.218 405 G C 1.611 176.545 174.900 0.056 0.000 1.180 405 G CA 1.217 46.346 45.100 0.048 0.000 0.774 405 G HN 0.205 nan 8.290 nan 0.000 0.562 406 K N 0.466 120.924 120.400 0.097 0.000 2.113 406 K HA 0.009 4.329 4.320 -0.000 0.000 0.208 406 K C 2.272 178.882 176.600 0.017 0.000 1.047 406 K CA 1.110 57.451 56.287 0.090 0.000 0.928 406 K CB -0.459 32.173 32.500 0.220 0.000 0.716 406 K HN 0.400 nan 8.250 nan 0.000 0.446 407 L N -1.498 119.739 121.223 0.023 0.000 2.567 407 L HA 0.234 4.574 4.340 -0.000 0.000 0.225 407 L C 1.210 178.071 176.870 -0.015 0.000 1.119 407 L CA 0.353 55.169 54.840 -0.040 0.000 0.871 407 L CB -0.201 41.838 42.059 -0.033 0.000 1.036 407 L HN 0.511 nan 8.230 nan 0.000 0.459 408 G N 0.775 109.580 108.800 0.009 0.000 2.143 408 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.248 408 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.248 408 G C 0.407 175.313 174.900 0.010 0.000 0.991 408 G CA 0.143 45.247 45.100 0.006 0.000 0.689 408 G HN 0.509 nan 8.290 nan 0.000 0.522 409 A N -0.301 122.532 122.820 0.022 0.000 2.425 409 A HA 0.656 4.976 4.320 -0.000 0.000 0.249 409 A C 0.506 178.102 177.584 0.020 0.000 1.084 409 A CA 0.452 52.502 52.037 0.023 0.000 0.781 409 A CB 0.437 19.461 19.000 0.040 0.000 1.019 409 A HN 0.469 nan 8.150 nan 0.000 0.490 410 K N 1.239 121.645 120.400 0.011 0.000 2.292 410 K HA 0.537 4.857 4.320 -0.000 0.000 0.257 410 K C -1.449 175.151 176.600 -0.001 0.000 0.940 410 K CA -0.635 55.656 56.287 0.006 0.000 0.811 410 K CB 2.035 34.537 32.500 0.004 0.000 1.120 410 K HN 0.466 nan 8.250 nan 0.000 0.428 411 L N 2.122 123.342 121.223 -0.006 0.000 2.289 411 L HA 0.284 4.624 4.340 -0.000 0.000 0.285 411 L C -0.300 176.554 176.870 -0.027 0.000 1.049 411 L CA 0.188 55.012 54.840 -0.027 0.000 0.804 411 L CB 1.662 43.703 42.059 -0.031 0.000 1.195 411 L HN 0.612 nan 8.230 nan 0.000 0.428 412 T N 3.311 117.841 114.554 -0.040 0.000 2.926 412 T HA 0.174 4.524 4.350 -0.000 0.000 0.307 412 T C -0.081 174.603 174.700 -0.025 0.000 1.059 412 T CA -0.160 61.924 62.100 -0.028 0.000 1.122 412 T CB 0.520 69.370 68.868 -0.029 0.000 0.972 412 T HN 0.329 nan 8.240 nan 0.000 0.545 413 K N 2.568 122.970 120.400 0.003 0.000 2.235 413 K HA 0.429 4.749 4.320 -0.000 0.000 0.266 413 K C -0.623 176.002 176.600 0.041 0.000 0.980 413 K CA -0.512 55.794 56.287 0.031 0.000 0.849 413 K CB 0.442 32.964 32.500 0.036 0.000 1.098 413 K HN 0.464 nan 8.250 nan 0.000 0.445 414 L N 4.027 125.295 121.223 0.077 0.000 2.455 414 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 414 L C 0.797 177.707 176.870 0.067 0.000 1.174 414 L CA -0.127 54.764 54.840 0.084 0.000 0.869 414 L CB 0.534 42.678 42.059 0.142 0.000 1.130 414 L HN 0.838 nan 8.230 nan 0.000 0.474 415 T N 0.413 114.996 114.554 0.049 0.000 2.802 415 T HA 0.140 4.490 4.350 -0.000 0.000 0.305 415 T C -1.512 173.217 174.700 0.048 0.000 1.053 415 T CA -1.378 60.746 62.100 0.039 0.000 1.058 415 T CB 0.780 69.663 68.868 0.024 0.000 0.988 415 T HN 0.458 nan 8.240 nan 0.000 0.539 416 P HA -0.105 nan 4.420 nan 0.000 0.215 416 P C 1.477 178.806 177.300 0.047 0.000 1.157 416 P CA 1.238 64.362 63.100 0.039 0.000 0.863 416 P CB 0.070 31.787 31.700 0.028 0.000 0.787 417 K N 0.024 120.448 120.400 0.041 0.000 2.074 417 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 417 K C 2.441 179.088 176.600 0.079 0.000 1.048 417 K CA 1.680 57.995 56.287 0.047 0.000 0.926 417 K CB -0.260 32.250 32.500 0.017 0.000 0.713 417 K HN 0.095 nan 8.250 nan 0.000 0.444 418 Q N -0.617 119.224 119.800 0.069 0.000 2.046 418 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 418 Q C 2.183 178.268 176.000 0.142 0.000 0.975 418 Q CA 1.308 57.171 55.803 0.101 0.000 0.836 418 Q CB -0.131 28.648 28.738 0.068 0.000 0.896 418 Q HN 0.430 nan 8.270 nan 0.000 0.428 419 A N 1.325 124.209 122.820 0.108 0.000 1.940 419 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 419 A C 1.951 179.581 177.584 0.076 0.000 1.176 419 A CA 1.893 53.987 52.037 0.095 0.000 0.631 419 A CB -0.525 18.519 19.000 0.073 0.000 0.814 419 A HN 0.386 nan 8.150 nan 0.000 0.446 420 E N -1.065 119.184 120.200 0.081 0.000 2.077 420 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 420 E C 1.795 178.448 176.600 0.089 0.000 0.989 420 E CA 1.812 58.253 56.400 0.069 0.000 0.800 420 E CB -0.666 29.077 29.700 0.070 0.000 0.746 420 E HN 0.653 nan 8.360 nan 0.000 0.452 421 Y N 1.094 121.400 120.300 0.011 0.000 2.242 421 Y HA -0.051 4.499 4.550 -0.000 0.000 0.291 421 Y C 1.989 177.894 175.900 0.009 0.000 1.137 421 Y CA 1.973 60.079 58.100 0.010 0.000 1.181 421 Y CB -0.074 38.393 38.460 0.011 0.000 0.989 421 Y HN 0.303 nan 8.280 nan 0.000 0.527 422 I N -2.397 118.195 120.570 0.036 0.000 3.883 422 I HA 0.181 4.351 4.170 -0.000 0.000 0.326 422 I C 0.439 176.522 176.117 -0.055 0.000 1.283 422 I CA 0.518 61.791 61.300 -0.045 0.000 1.161 422 I CB -0.295 37.737 38.000 0.054 0.000 1.012 422 I HN 0.204 nan 8.210 nan 0.000 0.421 423 N N 2.001 120.675 118.700 -0.044 0.000 2.780 423 N HA -0.164 4.576 4.740 -0.000 0.000 0.247 423 N C -0.665 174.820 175.510 -0.042 0.000 1.076 423 N CA 0.923 53.945 53.050 -0.046 0.000 0.688 423 N CB -1.511 36.936 38.487 -0.066 0.000 0.957 423 N HN 0.840 nan 8.380 nan 0.000 0.551 424 C N -2.836 116.446 119.300 -0.030 0.000 3.241 424 C HA 0.872 5.332 4.460 -0.000 0.000 0.312 424 C C -2.591 172.357 174.990 -0.069 0.000 1.350 424 C CA -1.739 57.238 59.018 -0.069 0.000 1.415 424 C CB 1.288 28.974 27.740 -0.090 0.000 1.770 424 C HN 0.235 nan 8.230 nan 0.000 0.466 425 P HA 0.183 nan 4.420 nan 0.000 0.272 425 P C 0.963 178.209 177.300 -0.090 0.000 1.230 425 P CA -0.109 62.930 63.100 -0.102 0.000 0.788 425 P CB 0.573 32.192 31.700 -0.135 0.000 0.949 426 V N 1.104 121.010 119.914 -0.015 0.000 2.380 426 V HA -0.207 3.913 4.120 -0.000 0.000 0.251 426 V C 0.970 177.120 176.094 0.094 0.000 1.063 426 V CA 2.106 64.442 62.300 0.060 0.000 1.055 426 V CB -0.765 31.092 31.823 0.056 0.000 0.657 426 V HN 0.587 nan 8.190 nan 0.000 0.455 427 D N -0.463 119.926 120.400 -0.019 0.000 2.358 427 D HA 0.345 4.985 4.640 -0.000 0.000 0.224 427 D C 1.012 177.068 176.300 -0.406 0.000 1.123 427 D CA 0.948 54.938 54.000 -0.017 0.000 0.833 427 D CB 0.157 40.961 40.800 0.005 0.000 0.946 427 D HN 0.468 nan 8.370 nan 0.000 0.505 428 G N 2.135 110.381 108.800 -0.925 0.000 2.697 428 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.240 428 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.240 428 G C -2.395 172.179 174.900 -0.542 0.000 1.346 428 G CA -1.119 43.169 45.100 -1.354 0.000 0.887 428 G HN 0.076 nan 8.290 nan 0.000 0.569 429 P HA 0.179 nan 4.420 nan 0.000 0.264 429 P C 0.381 177.410 177.300 -0.451 0.000 1.173 429 P CA 0.460 63.359 63.100 -0.335 0.000 0.761 429 P CB -0.017 31.616 31.700 -0.111 0.000 0.794 430 F N 0.684 120.629 119.950 -0.007 0.000 2.698 430 F HA 0.129 4.656 4.527 -0.000 0.000 0.295 430 F C 1.411 177.121 175.800 -0.151 0.000 1.124 430 F CA 0.897 58.865 58.000 -0.054 0.000 1.426 430 F CB 0.114 39.097 39.000 -0.030 0.000 1.120 430 F HN 0.038 nan 8.300 nan 0.000 0.583 431 K N 0.810 121.187 120.400 -0.039 0.000 2.385 431 K HA 0.408 4.728 4.320 -0.000 0.000 0.248 431 K C -2.690 173.799 176.600 -0.185 0.000 0.955 431 K CA -1.991 54.136 56.287 -0.267 0.000 0.816 431 K CB 1.378 33.561 32.500 -0.529 0.000 1.250 431 K HN -0.236 nan 8.250 nan 0.000 0.434 432 P HA 0.115 nan 4.420 nan 0.000 0.272 432 P C -0.055 177.102 177.300 -0.238 0.000 1.240 432 P CA -0.147 62.798 63.100 -0.259 0.000 0.791 432 P CB 0.675 32.119 31.700 -0.426 0.000 0.978 433 D N -0.012 120.315 120.400 -0.121 0.000 2.221 433 D HA -0.174 4.466 4.640 -0.000 0.000 0.204 433 D C 1.453 177.750 176.300 -0.005 0.000 0.982 433 D CA 1.727 55.715 54.000 -0.019 0.000 0.857 433 D CB -0.588 40.238 40.800 0.043 0.000 0.934 433 D HN 0.680 nan 8.370 nan 0.000 0.475 434 H N -2.316 116.786 119.070 0.054 0.000 2.539 434 H HA 0.088 4.644 4.556 -0.000 0.000 0.267 434 H C 0.208 175.576 175.328 0.065 0.000 0.982 434 H CA -0.578 55.494 56.048 0.040 0.000 1.146 434 H CB -0.807 28.969 29.762 0.024 0.000 1.382 434 H HN 0.006 nan 8.280 nan 0.000 0.577 435 Y N 2.517 122.657 120.300 -0.266 0.000 2.597 435 Y HA 0.065 4.615 4.550 -0.000 0.000 0.336 435 Y C 1.023 176.865 175.900 -0.096 0.000 1.216 435 Y CA -0.134 57.812 58.100 -0.257 0.000 1.463 435 Y CB 0.649 38.803 38.460 -0.509 0.000 1.303 435 Y HN 0.162 nan 8.280 nan 0.000 0.576 436 R N 3.534 123.685 120.500 -0.580 0.000 2.365 436 R HA 0.095 4.435 4.340 -0.000 0.000 0.223 436 R C -0.711 175.484 176.300 -0.175 0.000 0.899 436 R CA -0.123 55.829 56.100 -0.247 0.000 1.059 436 R CB 0.041 30.217 30.300 -0.207 0.000 1.086 436 R HN 0.833 nan 8.270 nan 0.000 0.522 437 Y N 0.000 119.893 120.300 -0.679 0.000 2.660 437 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 437 Y CA 0.000 57.961 58.100 -0.232 0.000 1.940 437 Y CB 0.000 38.495 38.460 0.058 0.000 1.050 437 Y HN 0.000 nan 8.280 nan 0.000 0.758