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 1zja_1_B DATA FIRST_RESID 1 DATA SEQUENCE KPGAPWWKSA VFYQVYPRSF KDTNGDGIGD FKGLTEKLDY LKGLGIDAIW DATA SEQUENCE INPHYASPNT DNGYDISDYR EVMKEYGTME DFDRLMAELK KRGMRLMVDV DATA SEQUENCE VINHSSDQHE WFKSSRASKD NPYRDYYFWR DGKDGHEPNN YPSFFGGSAW DATA SEQUENCE EKDPVTGQYY LHYFGRQQPD LNWDTPKLRE ELYAMLRFWL DKGVSGMRFD DATA SEQUENCE TVATYSKTPG FPDLTPEQMK NFAEAYTQGP NLHRYLQEMH EKVFDHYDAV DATA SEQUENCE TAGEIFGAPL NQVPLFIDSR RKELDMAFTF DLIRYDRALD RWHTIPRTLA DATA SEQUENCE DFRQTIDKVD AIAGEYGWNT FFLGNHDNPR AVSHFGDDRP QWREASAKAL DATA SEQUENCE ATVTLTQRGT PFIFQGDELG MTNYPFKTLQ DFDDIEVKGF FQDYVETGKA DATA SEQUENCE TAEELLTNVA LTSRDNARTP FQWDDSANAG FTTGKPWLKV NPNYTEINAA DATA SEQUENCE REIGDPKSVY SFYRNLISIR HETPALSTGS YRDIDPSNAD VYAYTRSQDG DATA SEQUENCE ETYLVVVNFK AEPRSFTLPD GMHIAETLIE SSSPAAPAAG AASLELQPWQ DATA SEQUENCE SGIYKVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.590 176.600 -0.017 0.000 0.988 1 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 1 K CB 0.000 nan 32.500 nan 0.000 1.064 2 P HA 0.471 nan 4.420 nan 0.000 0.268 2 P C 0.349 177.622 177.300 -0.045 0.000 1.205 2 P CA 0.473 63.558 63.100 -0.025 0.000 0.771 2 P CB 0.921 32.608 31.700 -0.022 0.000 0.858 3 G N 0.306 109.074 108.800 -0.052 0.000 2.543 3 G HA2 0.573 4.533 3.960 -0.000 0.000 0.290 3 G HA3 0.573 4.533 3.960 -0.000 0.000 0.290 3 G C -1.079 173.741 174.900 -0.134 0.000 1.310 3 G CA -0.460 44.593 45.100 -0.077 0.000 1.025 3 G HN 0.712 nan 8.290 nan 0.000 0.502 4 A N -0.003 122.708 122.820 -0.182 0.000 2.324 4 A HA 0.769 5.089 4.320 -0.000 0.000 0.330 4 A C -2.237 175.115 177.584 -0.387 0.000 1.165 4 A CA -1.241 50.602 52.037 -0.323 0.000 0.813 4 A CB 0.697 19.484 19.000 -0.355 0.000 1.197 4 A HN 0.492 nan 8.150 nan 0.000 0.484 5 P HA -0.067 nan 4.420 nan 0.000 0.266 5 P C 1.086 177.982 177.300 -0.674 0.000 1.193 5 P CA -0.206 62.441 63.100 -0.755 0.000 0.770 5 P CB 0.292 31.051 31.700 -1.568 0.000 0.836 6 W N 3.771 124.898 121.300 -0.289 0.000 2.325 6 W HA -0.164 4.496 4.660 -0.000 0.000 0.299 6 W C 1.382 177.895 176.519 -0.011 0.000 1.215 6 W CA 1.123 58.413 57.345 -0.091 0.000 1.244 6 W CB -1.554 27.933 29.460 0.046 0.000 1.140 6 W HN 0.531 nan 8.180 nan 0.000 0.523 7 W N 1.626 122.325 121.300 -1.001 0.000 2.525 7 W HA 0.066 4.726 4.660 -0.000 0.000 0.259 7 W C 1.444 177.798 176.519 -0.275 0.000 1.253 7 W CA 0.733 57.585 57.345 -0.822 0.000 1.262 7 W CB -1.265 27.525 29.460 -1.116 0.000 1.122 7 W HN -0.014 nan 8.180 nan 0.000 0.607 8 K N 0.731 120.777 120.400 -0.590 0.000 2.305 8 K HA 0.013 4.332 4.320 -0.000 0.000 0.199 8 K C 1.654 178.215 176.600 -0.065 0.000 1.047 8 K CA 0.998 56.958 56.287 -0.545 0.000 0.976 8 K CB 0.064 31.771 32.500 -1.322 0.000 0.765 8 K HN -0.064 nan 8.250 nan 0.000 0.474 9 S N 0.312 115.989 115.700 -0.039 0.000 2.539 9 S HA 0.211 4.680 4.470 -0.000 0.000 0.221 9 S C 0.229 174.950 174.600 0.201 0.000 0.987 9 S CA -0.448 57.806 58.200 0.090 0.000 0.929 9 S CB 0.706 63.927 63.200 0.035 0.000 0.832 9 S HN 0.273 nan 8.310 nan 0.000 0.492 10 A N 1.336 124.318 122.820 0.269 0.000 2.322 10 A HA 0.630 4.950 4.320 -0.000 0.000 0.269 10 A C -0.182 177.586 177.584 0.305 0.000 1.094 10 A CA -0.237 51.982 52.037 0.304 0.000 0.807 10 A CB 0.500 19.745 19.000 0.410 0.000 1.047 10 A HN 0.180 nan 8.150 nan 0.000 0.487 11 V N 2.352 122.384 119.914 0.196 0.000 2.357 11 V HA 0.380 4.500 4.120 -0.000 0.000 0.284 11 V C -0.818 175.360 176.094 0.140 0.000 1.018 11 V CA -0.102 62.324 62.300 0.210 0.000 0.841 11 V CB 0.474 32.395 31.823 0.164 0.000 0.991 11 V HN 0.700 nan 8.190 nan 0.000 0.437 12 F N 3.932 123.834 119.950 -0.081 0.000 2.403 12 F HA 0.567 5.094 4.527 -0.000 0.000 0.326 12 F C -0.277 175.562 175.800 0.065 0.000 1.081 12 F CA -0.529 57.365 58.000 -0.177 0.000 1.041 12 F CB 1.318 39.737 39.000 -0.968 0.000 1.234 12 F HN 0.445 nan 8.300 nan 0.000 0.503 13 Y N 1.936 122.364 120.300 0.213 0.000 2.391 13 Y HA 0.314 4.864 4.550 -0.000 0.000 0.341 13 Y C -0.676 175.378 175.900 0.258 0.000 0.965 13 Y CA -0.889 57.333 58.100 0.204 0.000 1.067 13 Y CB 1.365 39.870 38.460 0.076 0.000 1.199 13 Y HN 0.562 nan 8.280 nan 0.000 0.450 14 Q N 5.445 125.312 119.800 0.110 0.000 2.331 14 Q HA 0.580 4.920 4.340 -0.000 0.000 0.257 14 Q C -1.801 174.062 176.000 -0.227 0.000 0.957 14 Q CA -0.648 55.192 55.803 0.061 0.000 0.923 14 Q CB 1.077 29.916 28.738 0.167 0.000 1.212 14 Q HN 0.619 nan 8.270 nan 0.000 0.443 15 V N 5.246 125.039 119.914 -0.201 0.000 2.398 15 V HA 0.167 4.287 4.120 -0.000 0.000 0.286 15 V C -0.967 174.990 176.094 -0.228 0.000 1.026 15 V CA -0.681 61.431 62.300 -0.314 0.000 0.868 15 V CB 1.027 32.593 31.823 -0.429 0.000 0.982 15 V HN 0.716 nan 8.190 nan 0.000 0.443 16 Y N 8.491 128.655 120.300 -0.226 0.000 2.700 16 Y HA 0.393 4.943 4.550 -0.000 0.000 0.333 16 Y C -1.806 174.051 175.900 -0.072 0.000 1.036 16 Y CA -2.563 55.476 58.100 -0.101 0.000 1.287 16 Y CB 1.477 40.015 38.460 0.129 0.000 1.132 16 Y HN 0.532 nan 8.280 nan 0.000 0.510 17 P HA -0.272 nan 4.420 nan 0.000 0.217 17 P C 1.458 178.552 177.300 -0.343 0.000 1.151 17 P CA 1.741 64.574 63.100 -0.446 0.000 0.849 17 P CB 0.161 31.283 31.700 -0.963 0.000 0.787 18 R N -0.384 119.874 120.500 -0.403 0.000 2.159 18 R HA -0.056 4.283 4.340 -0.000 0.000 0.237 18 R C 0.776 177.259 176.300 0.305 0.000 1.131 18 R CA 1.570 57.586 56.100 -0.141 0.000 0.982 18 R CB -0.252 29.794 30.300 -0.423 0.000 0.868 18 R HN 0.113 nan 8.270 nan 0.000 0.453 19 S N -0.668 115.316 115.700 0.474 0.000 2.749 19 S HA 0.129 4.599 4.470 -0.000 0.000 0.246 19 S C -0.016 174.872 174.600 0.480 0.000 1.023 19 S CA -0.685 57.823 58.200 0.513 0.000 1.012 19 S CB 0.280 63.831 63.200 0.584 0.000 0.942 19 S HN 0.224 nan 8.310 nan 0.000 0.531 20 F N 2.718 122.919 119.950 0.418 0.000 2.202 20 F HA 0.525 5.051 4.527 -0.000 0.000 0.279 20 F C 0.441 176.674 175.800 0.722 0.000 1.077 20 F CA 0.694 58.939 58.000 0.408 0.000 1.193 20 F CB 0.263 39.375 39.000 0.186 0.000 1.090 20 F HN -0.049 nan 8.300 nan 0.000 0.516 21 K N 0.637 121.297 120.400 0.434 0.000 2.553 21 K HA 0.238 4.558 4.320 -0.000 0.000 0.250 21 K C -2.093 174.407 176.600 -0.166 0.000 0.953 21 K CA -0.559 55.757 56.287 0.049 0.000 0.800 21 K CB 1.175 33.476 32.500 -0.332 0.000 1.243 21 K HN 0.059 nan 8.250 nan 0.000 0.435 22 D N 1.620 121.695 120.400 -0.543 0.000 2.177 22 D HA 0.291 4.931 4.640 -0.000 0.000 0.247 22 D C 0.003 176.106 176.300 -0.328 0.000 1.063 22 D CA -0.256 53.462 54.000 -0.469 0.000 0.867 22 D CB 1.503 41.854 40.800 -0.749 0.000 1.168 22 D HN 0.603 nan 8.370 nan 0.000 0.445 23 T N -0.073 114.357 114.554 -0.206 0.000 3.145 23 T HA 0.127 4.477 4.350 -0.000 0.000 0.281 23 T C 0.543 175.172 174.700 -0.118 0.000 1.003 23 T CA -0.515 61.487 62.100 -0.163 0.000 0.901 23 T CB -0.266 68.526 68.868 -0.126 0.000 1.112 23 T HN 0.404 nan 8.240 nan 0.000 0.535 24 N N 0.541 119.173 118.700 -0.113 0.000 2.232 24 N HA 0.208 4.948 4.740 -0.000 0.000 0.240 24 N C 1.286 176.753 175.510 -0.072 0.000 1.307 24 N CA 0.219 53.223 53.050 -0.076 0.000 0.859 24 N CB 0.097 38.554 38.487 -0.050 0.000 1.260 24 N HN 0.447 nan 8.380 nan 0.000 0.501 25 G N 2.063 110.804 108.800 -0.098 0.000 2.187 25 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.261 25 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.261 25 G C 0.403 175.278 174.900 -0.041 0.000 1.000 25 G CA 0.817 45.871 45.100 -0.077 0.000 0.718 25 G HN 0.658 nan 8.290 nan 0.000 0.519 26 D N -0.446 119.935 120.400 -0.033 0.000 2.340 26 D HA 0.326 4.966 4.640 -0.000 0.000 0.220 26 D C 1.807 178.142 176.300 0.058 0.000 1.039 26 D CA 0.653 54.658 54.000 0.008 0.000 0.866 26 D CB -0.624 40.178 40.800 0.004 0.000 0.913 26 D HN 1.539 nan 8.370 nan 0.000 0.523 27 G N 0.259 109.090 108.800 0.050 0.000 2.157 27 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 27 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 27 G C 0.065 175.203 174.900 0.396 0.000 0.979 27 G CA 0.272 45.489 45.100 0.194 0.000 0.650 27 G HN 0.442 nan 8.290 nan 0.000 0.529 28 I N 1.094 121.791 120.570 0.211 0.000 2.465 28 I HA 0.572 4.742 4.170 -0.000 0.000 0.291 28 I C 1.137 177.348 176.117 0.156 0.000 1.014 28 I CA -0.687 60.771 61.300 0.263 0.000 1.093 28 I CB 1.884 39.933 38.000 0.082 0.000 1.267 28 I HN 0.134 nan 8.210 nan 0.000 0.431 29 G N 3.534 112.520 108.800 0.311 0.000 2.614 29 G HA2 0.389 4.349 3.960 -0.000 0.000 0.239 29 G HA3 0.389 4.349 3.960 -0.000 0.000 0.239 29 G C -0.908 173.949 174.900 -0.072 0.000 1.240 29 G CA -0.001 45.185 45.100 0.143 0.000 0.842 29 G HN 0.786 nan 8.290 nan 0.000 0.584 30 D N -1.406 118.920 120.400 -0.124 0.000 2.664 30 D HA 0.418 5.058 4.640 -0.000 0.000 0.292 30 D C 0.313 176.526 176.300 -0.145 0.000 1.214 30 D CA -0.832 53.043 54.000 -0.208 0.000 0.932 30 D CB 0.443 41.203 40.800 -0.068 0.000 1.420 30 D HN 0.151 nan 8.370 nan 0.000 0.471 31 F N 0.186 120.126 119.950 -0.017 0.000 2.134 31 F HA 0.052 4.579 4.527 -0.000 0.000 0.299 31 F C 2.139 177.925 175.800 -0.023 0.000 1.097 31 F CA 0.975 58.966 58.000 -0.015 0.000 1.264 31 F CB -0.650 38.382 39.000 0.053 0.000 1.001 31 F HN 0.280 nan 8.300 nan 0.000 0.479 32 K N -0.133 120.370 120.400 0.171 0.000 2.152 32 K HA -0.110 4.209 4.320 -0.000 0.000 0.206 32 K C 2.429 179.029 176.600 0.000 0.000 1.048 32 K CA 1.154 57.478 56.287 0.062 0.000 0.933 32 K CB -0.835 31.681 32.500 0.027 0.000 0.721 32 K HN 0.372 nan 8.250 nan 0.000 0.447 33 G N 1.584 110.374 108.800 -0.017 0.000 2.404 33 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.215 33 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.215 33 G C 1.433 176.336 174.900 0.005 0.000 1.174 33 G CA 0.463 45.516 45.100 -0.079 0.000 0.780 33 G HN 0.172 nan 8.290 nan 0.000 0.537 34 L N 1.127 122.441 121.223 0.152 0.000 2.017 34 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 34 L C 2.822 179.762 176.870 0.118 0.000 1.073 34 L CA 2.760 57.756 54.840 0.260 0.000 0.745 34 L CB -1.152 41.010 42.059 0.172 0.000 0.894 34 L HN 0.183 nan 8.230 nan 0.000 0.432 35 T N -0.181 114.403 114.554 0.050 0.000 2.720 35 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 35 T C 1.600 176.283 174.700 -0.027 0.000 1.037 35 T CA 1.857 63.953 62.100 -0.006 0.000 1.144 35 T CB -0.358 68.497 68.868 -0.021 0.000 0.864 35 T HN 0.519 nan 8.240 nan 0.000 0.444 36 E N 0.471 120.638 120.200 -0.055 0.000 2.409 36 E HA -0.051 4.299 4.350 -0.000 0.000 0.198 36 E C 1.530 178.057 176.600 -0.122 0.000 1.024 36 E CA 0.550 56.888 56.400 -0.104 0.000 0.861 36 E CB 0.123 29.728 29.700 -0.159 0.000 0.788 36 E HN 0.230 nan 8.360 nan 0.000 0.521 37 K N 0.241 120.600 120.400 -0.069 0.000 2.373 37 K HA 0.168 4.488 4.320 -0.000 0.000 0.202 37 K C 1.604 178.286 176.600 0.136 0.000 1.025 37 K CA -0.044 56.239 56.287 -0.008 0.000 1.115 37 K CB 0.505 32.981 32.500 -0.040 0.000 0.858 37 K HN 0.162 nan 8.250 nan 0.000 0.525 38 L N 0.704 121.961 121.223 0.056 0.000 2.131 38 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 38 L C 1.412 178.291 176.870 0.015 0.000 1.092 38 L CA 1.171 56.024 54.840 0.021 0.000 0.759 38 L CB -0.310 41.733 42.059 -0.028 0.000 0.903 38 L HN 0.079 nan 8.230 nan 0.000 0.435 39 D N -0.779 119.637 120.400 0.027 0.000 2.178 39 D HA -0.222 4.418 4.640 -0.000 0.000 0.201 39 D C 1.861 178.203 176.300 0.071 0.000 0.980 39 D CA 1.102 55.118 54.000 0.027 0.000 0.842 39 D CB -0.087 40.727 40.800 0.024 0.000 0.948 39 D HN 0.355 nan 8.370 nan 0.000 0.472 40 Y N 1.349 121.663 120.300 0.024 0.000 2.163 40 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 40 Y C 2.077 178.020 175.900 0.073 0.000 1.136 40 Y CA 1.310 59.465 58.100 0.091 0.000 1.147 40 Y CB -0.437 38.130 38.460 0.178 0.000 0.987 40 Y HN -0.106 nan 8.280 nan 0.000 0.509 41 L N 0.198 121.339 121.223 -0.137 0.000 2.093 41 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 41 L C 2.466 179.183 176.870 -0.256 0.000 1.085 41 L CA 1.649 56.275 54.840 -0.358 0.000 0.755 41 L CB -0.606 41.260 42.059 -0.323 0.000 0.904 41 L HN 0.118 nan 8.230 nan 0.000 0.435 42 K N 0.998 121.309 120.400 -0.149 0.000 2.057 42 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 42 K C 1.959 178.493 176.600 -0.109 0.000 1.049 42 K CA 1.609 57.824 56.287 -0.119 0.000 0.931 42 K CB -0.764 31.687 32.500 -0.081 0.000 0.714 42 K HN 0.195 nan 8.250 nan 0.000 0.440 43 G N 0.541 109.288 108.800 -0.087 0.000 2.448 43 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.219 43 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.219 43 G C 1.344 176.212 174.900 -0.053 0.000 1.127 43 G CA 0.879 45.956 45.100 -0.038 0.000 0.766 43 G HN 0.357 nan 8.290 nan 0.000 0.552 44 L N 0.430 121.561 121.223 -0.153 0.000 2.291 44 L HA 0.325 4.665 4.340 -0.000 0.000 0.214 44 L C 1.892 178.674 176.870 -0.146 0.000 1.120 44 L CA 1.837 56.557 54.840 -0.199 0.000 0.799 44 L CB -0.050 41.826 42.059 -0.306 0.000 0.925 44 L HN 0.426 nan 8.230 nan 0.000 0.446 45 G N -1.033 107.688 108.800 -0.131 0.000 2.154 45 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.186 45 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.186 45 G C 0.089 174.926 174.900 -0.106 0.000 1.000 45 G CA -0.046 44.984 45.100 -0.116 0.000 0.664 45 G HN 0.146 nan 8.290 nan 0.000 0.513 46 I N 1.963 122.467 120.570 -0.110 0.000 2.618 46 I HA 0.179 4.349 4.170 -0.000 0.000 0.284 46 I C 0.894 176.940 176.117 -0.119 0.000 1.146 46 I CA -0.080 61.170 61.300 -0.083 0.000 1.425 46 I CB 0.804 38.734 38.000 -0.115 0.000 1.383 46 I HN 0.083 nan 8.210 nan 0.000 0.562 47 D N 4.689 125.015 120.400 -0.123 0.000 2.277 47 D HA 0.198 4.838 4.640 -0.000 0.000 0.209 47 D C 0.561 176.716 176.300 -0.241 0.000 0.970 47 D CA 0.726 54.631 54.000 -0.159 0.000 0.874 47 D CB 0.876 41.620 40.800 -0.092 0.000 0.982 47 D HN 0.622 nan 8.370 nan 0.000 0.504 48 A N 0.230 122.845 122.820 -0.341 0.000 2.594 48 A HA 0.651 4.971 4.320 -0.000 0.000 0.295 48 A C -1.392 176.070 177.584 -0.204 0.000 1.071 48 A CA -0.583 51.197 52.037 -0.428 0.000 0.685 48 A CB 1.429 19.802 19.000 -1.044 0.000 1.285 48 A HN -0.000 nan 8.150 nan 0.000 0.405 49 I N 0.898 121.494 120.570 0.042 0.000 2.509 49 I HA 0.424 4.593 4.170 -0.000 0.000 0.293 49 I C -1.072 175.343 176.117 0.496 0.000 1.020 49 I CA -0.371 61.082 61.300 0.254 0.000 1.088 49 I CB 1.962 40.026 38.000 0.106 0.000 1.267 49 I HN 0.809 nan 8.210 nan 0.000 0.430 50 W N 9.056 130.626 121.300 0.450 0.000 2.376 50 W HA 0.679 5.339 4.660 -0.000 0.000 0.312 50 W C -1.105 175.563 176.519 0.249 0.000 1.060 50 W CA -1.586 56.018 57.345 0.431 0.000 1.221 50 W CB 0.653 30.482 29.460 0.615 0.000 1.281 50 W HN 0.326 nan 8.180 nan 0.000 0.456 51 I N 3.438 124.111 120.570 0.172 0.000 2.437 51 I HA 0.516 4.686 4.170 -0.000 0.000 0.298 51 I C 0.122 176.132 176.117 -0.179 0.000 0.984 51 I CA -0.969 60.260 61.300 -0.119 0.000 1.214 51 I CB 1.275 39.270 38.000 -0.009 0.000 1.365 51 I HN 0.392 nan 8.210 nan 0.000 0.469 52 N N 4.594 123.094 118.700 -0.333 0.000 2.317 52 N HA 0.259 4.999 4.740 -0.000 0.000 0.245 52 N C -2.553 172.892 175.510 -0.108 0.000 1.294 52 N CA -0.712 52.195 53.050 -0.239 0.000 0.924 52 N CB -0.125 38.155 38.487 -0.345 0.000 1.186 52 N HN 0.495 nan 8.380 nan 0.000 0.495 53 P HA -0.113 nan 4.420 nan 0.000 0.259 53 P C -0.500 176.718 177.300 -0.136 0.000 1.163 53 P CA 0.915 63.919 63.100 -0.160 0.000 0.760 53 P CB 0.074 31.543 31.700 -0.386 0.000 0.762 54 H N 1.889 120.673 119.070 -0.476 0.000 2.567 54 H HA 0.209 4.765 4.556 -0.000 0.000 0.267 54 H C -0.513 174.551 175.328 -0.440 0.000 1.148 54 H CA -0.386 55.517 56.048 -0.241 0.000 1.031 54 H CB -0.529 29.260 29.762 0.045 0.000 1.691 54 H HN 0.305 nan 8.280 nan 0.000 0.588 55 Y N 1.244 121.230 120.300 -0.523 0.000 2.458 55 Y HA 0.556 5.106 4.550 -0.000 0.000 0.322 55 Y C 0.889 176.590 175.900 -0.332 0.000 1.259 55 Y CA -0.899 56.942 58.100 -0.433 0.000 1.302 55 Y CB 0.624 38.814 38.460 -0.450 0.000 1.314 55 Y HN 0.196 nan 8.280 nan 0.000 0.509 56 A N 1.455 124.218 122.820 -0.095 0.000 2.566 56 A HA 0.391 4.711 4.320 -0.000 0.000 0.245 56 A C 0.277 177.743 177.584 -0.197 0.000 1.056 56 A CA 0.696 52.637 52.037 -0.161 0.000 0.757 56 A CB -0.513 18.396 19.000 -0.151 0.000 0.979 56 A HN 0.631 nan 8.150 nan 0.000 0.508 57 S N 2.607 118.183 115.700 -0.206 0.000 2.543 57 S HA 0.629 5.099 4.470 -0.000 0.000 0.274 57 S C -2.719 171.784 174.600 -0.162 0.000 1.149 57 S CA -0.781 57.308 58.200 -0.184 0.000 0.866 57 S CB 1.596 64.678 63.200 -0.198 0.000 1.111 57 S HN 0.292 nan 8.310 nan 0.000 0.457 58 P HA 0.271 nan 4.420 nan 0.000 0.241 58 P C -0.194 177.052 177.300 -0.089 0.000 1.191 58 P CA 0.240 63.283 63.100 -0.094 0.000 0.771 58 P CB -0.101 31.560 31.700 -0.064 0.000 0.929 59 N N -1.548 117.092 118.700 -0.100 0.000 2.747 59 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 59 N C 0.895 176.385 175.510 -0.033 0.000 1.107 59 N CA 1.445 54.440 53.050 -0.092 0.000 0.707 59 N CB -1.779 36.617 38.487 -0.152 0.000 1.054 59 N HN 0.316 nan 8.380 nan 0.000 0.555 60 T N -4.099 110.454 114.554 -0.001 0.000 2.915 60 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 60 T C 0.838 175.563 174.700 0.042 0.000 1.071 60 T CA 1.452 63.563 62.100 0.018 0.000 1.132 60 T CB 0.230 69.117 68.868 0.032 0.000 0.878 60 T HN 0.122 nan 8.240 nan 0.000 0.479 61 D N 1.190 121.648 120.400 0.097 0.000 2.957 61 D HA 0.212 4.852 4.640 -0.000 0.000 0.352 61 D C -0.642 175.792 176.300 0.223 0.000 1.352 61 D CA -0.686 53.420 54.000 0.176 0.000 0.831 61 D CB -1.403 39.589 40.800 0.321 0.000 1.147 61 D HN 0.399 nan 8.370 nan 0.000 0.467 62 N N 0.605 119.358 118.700 0.089 0.000 2.678 62 N HA -0.257 4.483 4.740 -0.000 0.000 0.268 62 N C 0.925 176.398 175.510 -0.063 0.000 1.010 62 N CA 0.528 53.578 53.050 -0.000 0.000 0.784 62 N CB -0.532 38.004 38.487 0.082 0.000 0.905 62 N HN 0.550 nan 8.380 nan 0.000 0.552 63 G N -1.156 107.567 108.800 -0.127 0.000 2.254 63 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.225 63 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.225 63 G C 0.357 175.104 174.900 -0.255 0.000 1.003 63 G CA 0.216 45.167 45.100 -0.249 0.000 0.622 63 G HN 0.477 nan 8.290 nan 0.000 0.507 64 Y N 2.579 122.922 120.300 0.072 0.000 2.529 64 Y HA 0.256 4.806 4.550 -0.000 0.000 0.290 64 Y C 0.859 176.852 175.900 0.155 0.000 1.177 64 Y CA 0.652 58.828 58.100 0.127 0.000 1.305 64 Y CB 0.469 39.029 38.460 0.166 0.000 1.047 64 Y HN 0.411 nan 8.280 nan 0.000 0.522 65 D N 0.294 120.792 120.400 0.164 0.000 2.464 65 D HA 0.237 4.877 4.640 -0.000 0.000 0.243 65 D C -0.461 175.821 176.300 -0.030 0.000 1.104 65 D CA -0.123 53.951 54.000 0.123 0.000 0.883 65 D CB 0.600 41.463 40.800 0.105 0.000 1.050 65 D HN 0.129 nan 8.370 nan 0.000 0.524 66 I N 1.569 122.070 120.570 -0.115 0.000 2.342 66 I HA 0.052 4.222 4.170 -0.000 0.000 0.291 66 I C 1.467 177.400 176.117 -0.306 0.000 1.010 66 I CA -0.373 60.733 61.300 -0.324 0.000 1.308 66 I CB 1.636 39.214 38.000 -0.704 0.000 1.400 66 I HN 0.370 nan 8.210 nan 0.000 0.488 67 S N 2.458 117.988 115.700 -0.283 0.000 2.517 67 S HA 0.128 4.598 4.470 -0.000 0.000 0.214 67 S C 0.243 174.536 174.600 -0.512 0.000 0.991 67 S CA -0.147 57.883 58.200 -0.283 0.000 0.906 67 S CB 0.219 63.289 63.200 -0.216 0.000 0.789 67 S HN 0.710 nan 8.310 nan 0.000 0.513 68 D N -0.461 119.660 120.400 -0.465 0.000 2.591 68 D HA 0.223 4.862 4.640 -0.000 0.000 0.222 68 D C -0.801 175.325 176.300 -0.290 0.000 1.360 68 D CA -0.488 53.246 54.000 -0.444 0.000 0.967 68 D CB 0.660 41.270 40.800 -0.317 0.000 1.456 68 D HN 0.007 nan 8.370 nan 0.000 0.588 69 Y N 1.907 122.123 120.300 -0.141 0.000 2.571 69 Y HA 0.101 4.651 4.550 -0.000 0.000 0.294 69 Y C 1.985 178.005 175.900 0.198 0.000 1.141 69 Y CA 0.739 58.794 58.100 -0.074 0.000 1.308 69 Y CB 0.347 38.750 38.460 -0.095 0.000 1.002 69 Y HN 0.183 nan 8.280 nan 0.000 0.551 70 R N 0.080 120.631 120.500 0.084 0.000 2.507 70 R HA 0.130 4.470 4.340 -0.000 0.000 0.298 70 R C -0.417 175.894 176.300 0.018 0.000 0.999 70 R CA 0.121 56.105 56.100 -0.193 0.000 1.082 70 R CB 0.409 30.192 30.300 -0.861 0.000 1.246 70 R HN 0.083 nan 8.270 nan 0.000 0.553 71 E N 1.179 121.478 120.200 0.166 0.000 2.288 71 E HA 0.180 4.530 4.350 -0.000 0.000 0.268 71 E C -0.353 176.364 176.600 0.195 0.000 0.885 71 E CA -0.757 55.730 56.400 0.144 0.000 0.767 71 E CB 2.590 32.298 29.700 0.014 0.000 1.220 71 E HN -0.073 nan 8.360 nan 0.000 0.427 72 V N -0.606 119.432 119.914 0.207 0.000 2.953 72 V HA 0.375 4.495 4.120 -0.000 0.000 0.304 72 V C 0.664 176.782 176.094 0.040 0.000 1.073 72 V CA -0.848 61.569 62.300 0.196 0.000 1.064 72 V CB 0.954 33.047 31.823 0.449 0.000 1.047 72 V HN 0.774 nan 8.190 nan 0.000 0.478 73 M N 2.933 122.473 119.600 -0.100 0.000 2.238 73 M HA 0.198 4.678 4.480 -0.000 0.000 0.350 73 M C 1.217 177.364 176.300 -0.255 0.000 1.321 73 M CA -0.201 54.910 55.300 -0.316 0.000 1.097 73 M CB 0.713 32.866 32.600 -0.744 0.000 1.713 73 M HN 0.825 nan 8.290 nan 0.000 0.455 74 K N 3.083 123.360 120.400 -0.204 0.000 2.074 74 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 74 K C 1.316 177.825 176.600 -0.152 0.000 1.048 74 K CA 1.919 58.129 56.287 -0.129 0.000 0.926 74 K CB -0.205 32.226 32.500 -0.115 0.000 0.713 74 K HN 0.703 nan 8.250 nan 0.000 0.444 75 E N -0.223 119.816 120.200 -0.268 0.000 2.204 75 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 75 E C 1.632 178.197 176.600 -0.058 0.000 0.990 75 E CA 1.048 57.329 56.400 -0.199 0.000 0.821 75 E CB -0.153 29.381 29.700 -0.277 0.000 0.750 75 E HN 0.346 nan 8.360 nan 0.000 0.477 76 Y N -1.140 118.959 120.300 -0.335 0.000 2.510 76 Y HA 0.377 4.927 4.550 -0.000 0.000 0.273 76 Y C 1.399 177.089 175.900 -0.351 0.000 1.119 76 Y CA 0.502 58.237 58.100 -0.608 0.000 1.286 76 Y CB 0.149 37.811 38.460 -1.331 0.000 1.061 76 Y HN 0.041 nan 8.280 nan 0.000 0.542 77 G N -0.402 108.448 108.800 0.083 0.000 2.240 77 G HA2 0.160 4.120 3.960 -0.000 0.000 0.199 77 G HA3 0.160 4.120 3.960 -0.000 0.000 0.199 77 G C -0.531 174.536 174.900 0.278 0.000 1.342 77 G CA -0.382 44.861 45.100 0.239 0.000 1.145 77 G HN 0.273 nan 8.290 nan 0.000 0.477 78 T N -2.785 111.959 114.554 0.317 0.000 2.910 78 T HA 0.553 4.903 4.350 -0.000 0.000 0.287 78 T C 1.357 176.224 174.700 0.277 0.000 1.050 78 T CA 0.487 62.730 62.100 0.238 0.000 1.011 78 T CB 1.772 70.729 68.868 0.149 0.000 1.195 78 T HN 1.073 nan 8.240 nan 0.000 0.540 79 M N 0.519 120.250 119.600 0.220 0.000 2.159 79 M HA 0.013 4.493 4.480 -0.000 0.000 0.263 79 M C 2.132 178.545 176.300 0.189 0.000 1.063 79 M CA 1.843 57.280 55.300 0.229 0.000 1.110 79 M CB -0.973 31.735 32.600 0.180 0.000 1.374 79 M HN 0.894 nan 8.290 nan 0.000 0.411 80 E N -0.364 119.915 120.200 0.131 0.000 2.085 80 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 80 E C 1.366 178.004 176.600 0.063 0.000 0.994 80 E CA 1.724 58.173 56.400 0.083 0.000 0.801 80 E CB -0.129 29.610 29.700 0.064 0.000 0.743 80 E HN 0.541 nan 8.360 nan 0.000 0.453 81 D N -0.067 120.392 120.400 0.099 0.000 2.117 81 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 81 D C 1.689 177.920 176.300 -0.114 0.000 0.987 81 D CA 0.820 54.862 54.000 0.071 0.000 0.829 81 D CB -0.415 40.537 40.800 0.254 0.000 0.961 81 D HN 0.234 nan 8.370 nan 0.000 0.460 82 F N 2.012 121.748 119.950 -0.357 0.000 2.134 82 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 82 F C 1.697 177.334 175.800 -0.273 0.000 1.097 82 F CA 1.296 58.935 58.000 -0.603 0.000 1.264 82 F CB 0.023 38.748 39.000 -0.457 0.000 1.001 82 F HN -0.222 nan 8.300 nan 0.000 0.479 83 D N 0.002 120.365 120.400 -0.062 0.000 2.144 83 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 83 D C 2.304 178.494 176.300 -0.184 0.000 0.984 83 D CA 1.103 55.042 54.000 -0.100 0.000 0.834 83 D CB -0.428 40.382 40.800 0.016 0.000 0.955 83 D HN 0.319 nan 8.370 nan 0.000 0.465 84 R N 0.094 120.501 120.500 -0.154 0.000 2.090 84 R HA -0.066 4.274 4.340 -0.000 0.000 0.228 84 R C 2.211 178.397 176.300 -0.191 0.000 1.110 84 R CA 0.452 56.472 56.100 -0.134 0.000 0.973 84 R CB -0.237 30.017 30.300 -0.077 0.000 0.869 84 R HN 0.116 nan 8.270 nan 0.000 0.440 85 L N 0.699 121.749 121.223 -0.288 0.000 2.017 85 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 85 L C 2.020 178.686 176.870 -0.340 0.000 1.073 85 L CA 1.859 56.511 54.840 -0.313 0.000 0.745 85 L CB -0.329 41.462 42.059 -0.448 0.000 0.894 85 L HN 0.239 nan 8.230 nan 0.000 0.432 86 M N -0.869 118.448 119.600 -0.472 0.000 2.117 86 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 86 M C 2.301 178.472 176.300 -0.216 0.000 1.065 86 M CA 1.742 56.821 55.300 -0.369 0.000 1.114 86 M CB -0.564 31.790 32.600 -0.410 0.000 1.361 86 M HN 0.504 nan 8.290 nan 0.000 0.408 87 A N 0.071 122.782 122.820 -0.182 0.000 1.902 87 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 87 A C 1.983 179.501 177.584 -0.110 0.000 1.181 87 A CA 1.460 53.425 52.037 -0.121 0.000 0.623 87 A CB -0.492 18.450 19.000 -0.097 0.000 0.818 87 A HN 0.387 nan 8.150 nan 0.000 0.443 88 E N -0.085 120.043 120.200 -0.119 0.000 2.152 88 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 88 E C 2.009 178.547 176.600 -0.102 0.000 0.983 88 E CA 0.628 56.969 56.400 -0.098 0.000 0.818 88 E CB -0.336 29.309 29.700 -0.091 0.000 0.758 88 E HN 0.679 nan 8.360 nan 0.000 0.467 89 L N 0.617 121.764 121.223 -0.126 0.000 2.056 89 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 89 L C 2.644 179.444 176.870 -0.116 0.000 1.078 89 L CA 1.187 55.953 54.840 -0.123 0.000 0.749 89 L CB -0.280 41.693 42.059 -0.143 0.000 0.901 89 L HN 0.033 nan 8.230 nan 0.000 0.433 90 K N 0.407 120.739 120.400 -0.114 0.000 2.057 90 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 90 K C 2.106 178.654 176.600 -0.087 0.000 1.049 90 K CA 1.278 57.504 56.287 -0.102 0.000 0.931 90 K CB 0.092 32.537 32.500 -0.091 0.000 0.714 90 K HN 0.147 nan 8.250 nan 0.000 0.440 91 K N 0.063 120.416 120.400 -0.079 0.000 2.211 91 K HA -0.143 4.176 4.320 -0.000 0.000 0.204 91 K C 1.719 178.279 176.600 -0.066 0.000 1.047 91 K CA 1.294 57.542 56.287 -0.065 0.000 0.935 91 K CB 0.007 32.472 32.500 -0.059 0.000 0.728 91 K HN 0.147 nan 8.250 nan 0.000 0.452 92 R N -0.499 119.955 120.500 -0.076 0.000 2.334 92 R HA 0.072 4.411 4.340 -0.000 0.000 0.216 92 R C 0.665 176.910 176.300 -0.091 0.000 0.905 92 R CA 0.413 56.467 56.100 -0.077 0.000 1.064 92 R CB 0.675 30.928 30.300 -0.079 0.000 1.046 92 R HN 0.273 nan 8.270 nan 0.000 0.508 93 G N 1.817 110.558 108.800 -0.098 0.000 2.221 93 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.265 93 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.265 93 G C 0.043 174.854 174.900 -0.149 0.000 1.041 93 G CA 0.313 45.343 45.100 -0.116 0.000 0.807 93 G HN 0.185 nan 8.290 nan 0.000 0.502 94 M N -0.803 118.707 119.600 -0.149 0.000 2.537 94 M HA 0.603 5.083 4.480 -0.000 0.000 0.324 94 M C 0.684 176.871 176.300 -0.187 0.000 1.187 94 M CA -0.636 54.562 55.300 -0.171 0.000 0.993 94 M CB 1.767 34.282 32.600 -0.142 0.000 1.666 94 M HN 0.144 nan 8.290 nan 0.000 0.461 95 R N 1.026 121.394 120.500 -0.220 0.000 2.732 95 R HA 0.748 5.087 4.340 -0.000 0.000 0.278 95 R C -1.484 174.786 176.300 -0.050 0.000 0.976 95 R CA -1.013 54.974 56.100 -0.188 0.000 0.963 95 R CB 1.936 32.017 30.300 -0.365 0.000 1.150 95 R HN 0.446 nan 8.270 nan 0.000 0.478 96 L N 2.439 123.684 121.223 0.037 0.000 2.329 96 L HA 0.516 4.856 4.340 -0.000 0.000 0.279 96 L C -0.861 176.182 176.870 0.288 0.000 1.014 96 L CA -0.360 54.557 54.840 0.129 0.000 0.814 96 L CB 1.754 43.832 42.059 0.031 0.000 1.257 96 L HN 0.654 nan 8.230 nan 0.000 0.424 97 M N 6.611 126.465 119.600 0.423 0.000 2.243 97 M HA 0.642 5.122 4.480 -0.000 0.000 0.324 97 M C -1.295 175.280 176.300 0.459 0.000 1.031 97 M CA -0.786 54.804 55.300 0.483 0.000 0.949 97 M CB 1.473 34.468 32.600 0.660 0.000 1.615 97 M HN 0.516 nan 8.290 nan 0.000 0.430 98 V N 1.061 121.179 119.914 0.341 0.000 2.975 98 V HA 0.606 4.726 4.120 -0.000 0.000 0.318 98 V C -0.472 175.799 176.094 0.296 0.000 1.077 98 V CA -0.755 61.738 62.300 0.322 0.000 1.000 98 V CB 1.707 33.661 31.823 0.219 0.000 1.066 98 V HN 0.819 nan 8.190 nan 0.000 0.452 99 D N 1.008 121.632 120.400 0.373 0.000 2.225 99 D HA 0.492 5.132 4.640 -0.000 0.000 0.248 99 D C -0.979 175.437 176.300 0.194 0.000 1.096 99 D CA 0.056 54.248 54.000 0.320 0.000 0.863 99 D CB 1.858 42.919 40.800 0.435 0.000 1.156 99 D HN 0.509 nan 8.370 nan 0.000 0.450 100 V N 4.042 123.944 119.914 -0.020 0.000 2.378 100 V HA 0.238 4.357 4.120 -0.000 0.000 0.288 100 V C 0.071 176.197 176.094 0.053 0.000 1.016 100 V CA -0.798 61.448 62.300 -0.089 0.000 0.840 100 V CB 1.843 33.414 31.823 -0.420 0.000 0.994 100 V HN 0.326 nan 8.190 nan 0.000 0.431 101 V N 7.061 127.033 119.914 0.098 0.000 2.239 101 V HA 0.374 4.494 4.120 -0.000 0.000 0.267 101 V C 0.583 176.749 176.094 0.121 0.000 1.056 101 V CA -0.071 62.308 62.300 0.131 0.000 0.830 101 V CB 0.713 32.611 31.823 0.125 0.000 1.090 101 V HN 0.867 nan 8.190 nan 0.000 0.459 102 I N -0.035 120.632 120.570 0.161 0.000 3.947 102 I HA 0.406 4.576 4.170 -0.000 0.000 0.327 102 I C 1.227 177.459 176.117 0.190 0.000 1.519 102 I CA 0.040 61.410 61.300 0.118 0.000 1.122 102 I CB 0.155 38.210 38.000 0.092 0.000 1.146 102 I HN 0.451 nan 8.210 nan 0.000 0.442 103 N N 1.653 120.487 118.700 0.223 0.000 2.376 103 N HA -0.038 4.702 4.740 -0.000 0.000 0.177 103 N C 0.399 176.141 175.510 0.387 0.000 1.024 103 N CA 0.839 54.159 53.050 0.450 0.000 0.893 103 N CB 0.252 39.123 38.487 0.640 0.000 0.980 103 N HN 0.654 nan 8.380 nan 0.000 0.439 104 H N -3.291 115.980 119.070 0.334 0.000 2.981 104 H HA 0.435 4.991 4.556 -0.000 0.000 0.327 104 H C -1.269 174.235 175.328 0.293 0.000 1.342 104 H CA -0.849 55.379 56.048 0.299 0.000 1.123 104 H CB 0.597 30.535 29.762 0.294 0.000 1.851 104 H HN 0.055 nan 8.280 nan 0.000 0.531 105 S N 0.154 116.092 115.700 0.397 0.000 2.745 105 S HA 0.500 4.970 4.470 -0.000 0.000 0.306 105 S C -0.074 174.636 174.600 0.184 0.000 1.137 105 S CA -0.494 57.865 58.200 0.266 0.000 0.900 105 S CB 1.988 65.355 63.200 0.279 0.000 1.176 105 S HN 0.795 nan 8.310 nan 0.000 0.520 106 S N -0.116 115.630 115.700 0.076 0.000 2.603 106 S HA 0.194 4.664 4.470 -0.000 0.000 0.268 106 S C 0.699 175.252 174.600 -0.079 0.000 1.317 106 S CA 0.082 58.286 58.200 0.006 0.000 1.012 106 S CB 0.155 63.338 63.200 -0.028 0.000 0.926 106 S HN 0.796 nan 8.310 nan 0.000 0.539 107 D N 1.692 121.973 120.400 -0.199 0.000 2.378 107 D HA -0.044 4.596 4.640 -0.000 0.000 0.227 107 D C 0.972 177.298 176.300 0.043 0.000 1.012 107 D CA 0.597 54.399 54.000 -0.330 0.000 0.905 107 D CB -0.077 40.505 40.800 -0.363 0.000 0.895 107 D HN 0.451 nan 8.370 nan 0.000 0.532 108 Q N -0.253 119.554 119.800 0.012 0.000 2.360 108 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 108 Q C 0.376 176.371 176.000 -0.009 0.000 0.915 108 Q CA -0.031 55.777 55.803 0.007 0.000 0.943 108 Q CB -0.256 28.456 28.738 -0.043 0.000 1.064 108 Q HN 0.550 nan 8.270 nan 0.000 0.511 109 H N 1.909 120.949 119.070 -0.050 0.000 2.815 109 H HA 0.003 4.559 4.556 -0.000 0.000 0.350 109 H C 0.882 176.173 175.328 -0.062 0.000 1.080 109 H CA 0.466 56.446 56.048 -0.113 0.000 1.433 109 H CB 1.067 30.771 29.762 -0.095 0.000 1.432 109 H HN -0.012 nan 8.280 nan 0.000 0.592 110 E N 3.743 123.829 120.200 -0.190 0.000 2.160 110 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 110 E C 2.006 178.683 176.600 0.128 0.000 0.991 110 E CA 0.809 57.166 56.400 -0.072 0.000 0.810 110 E CB -0.090 29.487 29.700 -0.205 0.000 0.742 110 E HN 0.699 nan 8.360 nan 0.000 0.466 111 W N -0.069 121.459 121.300 0.380 0.000 2.363 111 W HA -0.123 4.537 4.660 -0.001 0.000 0.296 111 W C 2.196 178.869 176.519 0.256 0.000 1.212 111 W CA 0.252 57.679 57.345 0.136 0.000 1.260 111 W CB -1.337 28.349 29.460 0.377 0.000 1.131 111 W HN 0.072 nan 8.180 nan 0.000 0.530 112 F N 1.310 121.453 119.950 0.322 0.000 2.234 112 F HA -0.057 4.470 4.527 -0.000 0.000 0.296 112 F C 2.194 177.956 175.800 -0.064 0.000 1.089 112 F CA 1.518 59.447 58.000 -0.118 0.000 1.343 112 F CB -0.333 38.425 39.000 -0.404 0.000 1.040 112 F HN -0.270 nan 8.300 nan 0.000 0.498 113 K N -0.298 120.115 120.400 0.022 0.000 2.063 113 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 113 K C 2.256 178.758 176.600 -0.164 0.000 1.048 113 K CA 1.724 57.955 56.287 -0.094 0.000 0.928 113 K CB -0.440 32.032 32.500 -0.047 0.000 0.713 113 K HN 0.163 nan 8.250 nan 0.000 0.442 114 S N 0.556 116.173 115.700 -0.139 0.000 2.348 114 S HA -0.159 4.311 4.470 -0.000 0.000 0.221 114 S C 2.097 176.630 174.600 -0.112 0.000 1.033 114 S CA 1.415 59.524 58.200 -0.152 0.000 1.010 114 S CB -0.294 62.714 63.200 -0.319 0.000 0.891 114 S HN 0.326 nan 8.310 nan 0.000 0.442 115 S N 1.932 117.598 115.700 -0.056 0.000 2.365 115 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 115 S C 1.999 176.420 174.600 -0.299 0.000 1.039 115 S CA 1.719 59.918 58.200 -0.002 0.000 1.033 115 S CB -0.335 63.050 63.200 0.309 0.000 0.887 115 S HN 0.650 nan 8.310 nan 0.000 0.447 116 R N 0.602 120.798 120.500 -0.506 0.000 2.280 116 R HA 0.248 4.588 4.340 -0.000 0.000 0.207 116 R C 2.090 178.097 176.300 -0.489 0.000 1.043 116 R CA 1.030 56.735 56.100 -0.659 0.000 1.006 116 R CB -0.512 29.384 30.300 -0.674 0.000 0.885 116 R HN 0.360 nan 8.270 nan 0.000 0.467 117 A N 1.131 123.751 122.820 -0.334 0.000 2.015 117 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 117 A C 1.017 178.467 177.584 -0.222 0.000 1.163 117 A CA 1.043 52.940 52.037 -0.232 0.000 0.646 117 A CB -0.064 18.840 19.000 -0.160 0.000 0.806 117 A HN 0.622 nan 8.150 nan 0.000 0.448 118 S N -3.243 112.302 115.700 -0.258 0.000 2.636 118 S HA 0.470 4.940 4.470 -0.000 0.000 0.268 118 S C -0.072 174.375 174.600 -0.255 0.000 1.159 118 S CA -0.451 57.620 58.200 -0.215 0.000 0.815 118 S CB 0.994 64.111 63.200 -0.137 0.000 1.130 118 S HN 0.122 nan 8.310 nan 0.000 0.471 119 K N 0.038 120.323 120.400 -0.192 0.000 2.305 119 K HA 0.156 4.476 4.320 -0.000 0.000 0.199 119 K C 0.520 177.056 176.600 -0.107 0.000 1.047 119 K CA 1.207 57.392 56.287 -0.170 0.000 0.976 119 K CB -0.271 32.164 32.500 -0.108 0.000 0.765 119 K HN 0.854 nan 8.250 nan 0.000 0.474 120 D N 1.897 122.244 120.400 -0.089 0.000 2.434 120 D HA 0.227 4.866 4.640 -0.000 0.000 0.275 120 D C -0.899 175.367 176.300 -0.057 0.000 1.172 120 D CA -0.804 53.160 54.000 -0.059 0.000 0.916 120 D CB -0.064 40.709 40.800 -0.044 0.000 1.041 120 D HN 0.355 nan 8.370 nan 0.000 0.501 121 N N -1.504 117.162 118.700 -0.057 0.000 2.357 121 N HA 0.617 5.357 4.740 -0.000 0.000 0.284 121 N C -2.505 172.968 175.510 -0.061 0.000 1.236 121 N CA -1.665 51.361 53.050 -0.039 0.000 0.774 121 N CB 2.340 40.817 38.487 -0.018 0.000 1.534 121 N HN -0.129 nan 8.380 nan 0.000 0.478 122 P HA -0.072 nan 4.420 nan 0.000 0.223 122 P C -0.333 176.635 177.300 -0.554 0.000 1.144 122 P CA 1.162 64.071 63.100 -0.318 0.000 0.783 122 P CB -0.081 31.368 31.700 -0.418 0.000 0.771 123 Y N -2.295 117.855 120.300 -0.250 0.000 2.507 123 Y HA 0.258 4.808 4.550 -0.000 0.000 0.254 123 Y C 2.225 178.098 175.900 -0.045 0.000 1.171 123 Y CA -0.451 57.395 58.100 -0.423 0.000 1.238 123 Y CB -0.070 38.115 38.460 -0.458 0.000 1.148 123 Y HN -0.262 nan 8.280 nan 0.000 0.525 124 R N 1.252 121.815 120.500 0.105 0.000 2.083 124 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 124 R C 0.624 177.143 176.300 0.364 0.000 1.137 124 R CA 2.014 58.218 56.100 0.173 0.000 0.951 124 R CB -0.455 29.867 30.300 0.037 0.000 0.851 124 R HN 0.120 nan 8.270 nan 0.000 0.434 125 D N -0.635 119.907 120.400 0.236 0.000 2.325 125 D HA -0.033 4.607 4.640 -0.000 0.000 0.234 125 D C 0.324 176.694 176.300 0.117 0.000 1.122 125 D CA 0.230 54.340 54.000 0.183 0.000 0.850 125 D CB -0.009 40.842 40.800 0.085 0.000 0.921 125 D HN 0.257 nan 8.370 nan 0.000 0.513 126 Y N -0.575 119.694 120.300 -0.051 0.000 2.544 126 Y HA 0.052 4.602 4.550 -0.000 0.000 0.286 126 Y C 0.159 175.669 175.900 -0.649 0.000 1.141 126 Y CA 0.175 58.062 58.100 -0.355 0.000 1.299 126 Y CB -0.053 38.248 38.460 -0.264 0.000 1.030 126 Y HN -0.059 nan 8.280 nan 0.000 0.543 127 Y N -2.772 117.608 120.300 0.132 0.000 2.805 127 Y HA 0.468 5.018 4.550 -0.000 0.000 0.323 127 Y C -1.167 174.630 175.900 -0.173 0.000 1.279 127 Y CA -2.125 55.982 58.100 0.011 0.000 1.103 127 Y CB 0.656 39.257 38.460 0.235 0.000 1.324 127 Y HN -0.400 nan 8.280 nan 0.000 0.498 128 F N 0.621 120.716 119.950 0.241 0.000 2.388 128 F HA 0.357 4.884 4.527 -0.000 0.000 0.358 128 F C -1.146 174.735 175.800 0.134 0.000 1.122 128 F CA -0.843 57.316 58.000 0.266 0.000 1.056 128 F CB 0.532 39.698 39.000 0.276 0.000 1.155 128 F HN 0.220 nan 8.300 nan 0.000 0.461 129 W N 4.569 126.215 121.300 0.577 0.000 2.532 129 W HA 0.723 5.383 4.660 -0.000 0.000 0.321 129 W C -0.233 176.505 176.519 0.366 0.000 1.037 129 W CA -0.702 56.923 57.345 0.467 0.000 1.220 129 W CB 1.433 31.081 29.460 0.314 0.000 1.361 129 W HN 0.165 nan 8.180 nan 0.000 0.468 130 R N 1.501 122.282 120.500 0.468 0.000 2.740 130 R HA 0.265 4.605 4.340 -0.000 0.000 0.273 130 R C -1.152 175.212 176.300 0.106 0.000 0.998 130 R CA -1.085 55.119 56.100 0.173 0.000 0.900 130 R CB 1.617 31.815 30.300 -0.170 0.000 1.223 130 R HN 0.401 nan 8.270 nan 0.000 0.466 131 D N 0.358 120.788 120.400 0.051 0.000 2.372 131 D HA 0.262 4.901 4.640 -0.000 0.000 0.243 131 D C 0.695 176.940 176.300 -0.092 0.000 1.121 131 D CA 0.449 54.481 54.000 0.054 0.000 0.898 131 D CB 0.948 41.767 40.800 0.031 0.000 1.202 131 D HN 0.572 nan 8.370 nan 0.000 0.428 132 G N 0.087 108.885 108.800 -0.003 0.000 2.651 132 G HA2 0.536 4.495 3.960 -0.000 0.000 0.260 132 G HA3 0.536 4.495 3.960 -0.000 0.000 0.260 132 G C -0.324 174.471 174.900 -0.174 0.000 1.216 132 G CA -0.177 44.777 45.100 -0.244 0.000 0.913 132 G HN 0.614 nan 8.290 nan 0.000 0.535 133 K N -2.088 118.191 120.400 -0.202 0.000 2.508 133 K HA 0.695 5.015 4.320 -0.000 0.000 0.260 133 K C 0.334 176.877 176.600 -0.095 0.000 0.949 133 K CA 0.739 56.949 56.287 -0.129 0.000 0.834 133 K CB 0.501 32.918 32.500 -0.139 0.000 1.365 133 K HN 2.167 nan 8.250 nan 0.000 0.437 134 D N -0.860 119.501 120.400 -0.066 0.000 2.860 134 D HA 0.181 4.820 4.640 -0.000 0.000 0.229 134 D C 1.927 178.176 176.300 -0.085 0.000 1.169 134 D CA 2.761 56.733 54.000 -0.046 0.000 0.737 134 D CB -1.955 38.837 40.800 -0.013 0.000 1.080 134 D HN 2.539 nan 8.370 nan 0.000 0.424 135 G N -2.383 106.329 108.800 -0.146 0.000 2.176 135 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.253 135 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.253 135 G C 0.414 174.964 174.900 -0.583 0.000 0.979 135 G CA 1.365 46.277 45.100 -0.312 0.000 0.641 135 G HN 1.358 nan 8.290 nan 0.000 0.530 136 H N -0.238 118.808 119.070 -0.040 0.000 4.163 136 H HA 0.503 5.059 4.556 -0.000 0.000 0.404 136 H C 0.173 175.335 175.328 -0.277 0.000 1.538 136 H CA -0.300 55.711 56.048 -0.062 0.000 1.059 136 H CB -0.136 29.590 29.762 -0.059 0.000 1.175 136 H HN 0.248 nan 8.280 nan 0.000 0.763 137 E N 1.271 121.325 120.200 -0.244 0.000 2.425 137 E HA 0.055 4.405 4.350 -0.000 0.000 0.258 137 E C -1.690 174.452 176.600 -0.764 0.000 1.151 137 E CA -1.078 54.864 56.400 -0.764 0.000 0.958 137 E CB 0.151 29.591 29.700 -0.432 0.000 0.968 137 E HN 0.259 nan 8.360 nan 0.000 0.451 138 P HA -0.152 nan 4.420 nan 0.000 0.217 138 P C -0.561 176.340 177.300 -0.665 0.000 1.148 138 P CA 1.613 64.101 63.100 -1.020 0.000 0.828 138 P CB 0.168 30.804 31.700 -1.774 0.000 0.783 139 N N -3.411 114.930 118.700 -0.599 0.000 3.387 139 N HA 0.015 4.755 4.740 -0.000 0.000 0.294 139 N C -0.555 174.891 175.510 -0.106 0.000 1.519 139 N CA -0.725 52.162 53.050 -0.270 0.000 0.875 139 N CB -0.723 37.604 38.487 -0.266 0.000 1.657 139 N HN -0.288 nan 8.380 nan 0.000 0.527 140 N N -1.403 117.290 118.700 -0.011 0.000 2.362 140 N HA 0.050 4.790 4.740 -0.000 0.000 0.204 140 N C -0.746 174.847 175.510 0.139 0.000 1.166 140 N CA -0.152 52.926 53.050 0.046 0.000 0.831 140 N CB -0.524 37.978 38.487 0.025 0.000 1.008 140 N HN 0.402 nan 8.380 nan 0.000 0.472 141 Y N 2.177 122.518 120.300 0.068 0.000 2.721 141 Y HA 0.179 4.729 4.550 -0.000 0.000 0.329 141 Y C -1.835 173.919 175.900 -0.243 0.000 1.211 141 Y CA -2.331 55.750 58.100 -0.033 0.000 1.512 141 Y CB -0.055 38.410 38.460 0.009 0.000 1.249 141 Y HN 0.186 nan 8.280 nan 0.000 0.549 142 P HA 0.209 nan 4.420 nan 0.000 0.287 142 P C -0.702 176.180 177.300 -0.696 0.000 1.279 142 P CA -0.702 62.044 63.100 -0.591 0.000 0.867 142 P CB 2.015 33.182 31.700 -0.888 0.000 1.127 143 S N 0.303 115.720 115.700 -0.472 0.000 2.578 143 S HA 0.353 4.823 4.470 -0.000 0.000 0.283 143 S C 0.765 175.225 174.600 -0.233 0.000 1.195 143 S CA -0.512 57.458 58.200 -0.382 0.000 1.050 143 S CB -0.165 62.926 63.200 -0.182 0.000 1.012 143 S HN 0.207 nan 8.310 nan 0.000 0.511 144 F N 2.219 122.076 119.950 -0.154 0.000 2.365 144 F HA 0.173 4.700 4.527 -0.000 0.000 0.300 144 F C 1.002 176.921 175.800 0.197 0.000 1.090 144 F CA 0.621 58.619 58.000 -0.004 0.000 1.408 144 F CB -0.064 38.719 39.000 -0.360 0.000 1.060 144 F HN 0.534 nan 8.300 nan 0.000 0.534 145 F N 0.334 120.394 119.950 0.184 0.000 2.684 145 F HA 0.534 5.060 4.527 -0.000 0.000 0.298 145 F C 0.911 176.739 175.800 0.048 0.000 1.120 145 F CA -0.653 57.396 58.000 0.082 0.000 1.332 145 F CB -0.295 38.776 39.000 0.118 0.000 0.986 145 F HN -0.101 nan 8.300 nan 0.000 0.524 146 G N -0.509 108.427 108.800 0.227 0.000 3.055 146 G HA2 0.467 4.426 3.960 -0.000 0.000 0.685 146 G HA3 0.467 4.426 3.960 -0.000 0.000 0.685 146 G C 0.105 175.059 174.900 0.089 0.000 1.212 146 G CA -0.373 44.811 45.100 0.139 0.000 0.822 146 G HN 0.937 nan 8.290 nan 0.000 0.610 147 G N 0.371 109.188 108.800 0.028 0.000 2.601 147 G HA2 0.213 4.173 3.960 -0.000 0.000 0.252 147 G HA3 0.213 4.173 3.960 -0.000 0.000 0.252 147 G C 0.859 175.729 174.900 -0.049 0.000 1.294 147 G CA 0.883 45.983 45.100 0.000 0.000 0.912 147 G HN 2.411 nan 8.290 nan 0.000 0.574 148 S N -0.210 115.477 115.700 -0.021 0.000 2.585 148 S HA 0.539 5.008 4.470 -0.000 0.000 0.273 148 S C 1.517 176.002 174.600 -0.193 0.000 1.339 148 S CA 0.767 58.934 58.200 -0.056 0.000 1.028 148 S CB 1.051 64.283 63.200 0.052 0.000 0.906 148 S HN 2.141 nan 8.310 nan 0.000 0.528 149 A N 3.647 126.245 122.820 -0.370 0.000 2.278 149 A HA 0.270 4.589 4.320 -0.000 0.000 0.212 149 A C -0.271 176.727 177.584 -0.976 0.000 1.213 149 A CA -0.418 51.102 52.037 -0.861 0.000 0.840 149 A CB -0.269 18.340 19.000 -0.651 0.000 0.866 149 A HN 0.774 nan 8.150 nan 0.000 0.489 150 W N -0.695 120.445 121.300 -0.268 0.000 2.532 150 W HA 0.578 5.238 4.660 -0.000 0.000 0.321 150 W C -0.160 176.410 176.519 0.085 0.000 1.037 150 W CA -0.562 56.710 57.345 -0.121 0.000 1.220 150 W CB 1.188 30.532 29.460 -0.193 0.000 1.361 150 W HN 0.153 nan 8.180 nan 0.000 0.468 151 E N 3.339 123.617 120.200 0.130 0.000 2.191 151 E HA 0.275 4.625 4.350 -0.000 0.000 0.263 151 E C -0.797 175.799 176.600 -0.007 0.000 0.881 151 E CA -0.810 55.560 56.400 -0.051 0.000 0.757 151 E CB 1.080 30.437 29.700 -0.571 0.000 1.147 151 E HN 0.280 nan 8.360 nan 0.000 0.414 152 K N 2.981 123.307 120.400 -0.123 0.000 2.326 152 K HA 0.103 4.423 4.320 -0.000 0.000 0.275 152 K C -0.866 175.745 176.600 0.018 0.000 1.018 152 K CA -0.201 55.816 56.287 -0.451 0.000 0.962 152 K CB 0.612 32.661 32.500 -0.753 0.000 0.953 152 K HN 0.477 nan 8.250 nan 0.000 0.475 153 D N 5.002 125.486 120.400 0.140 0.000 2.471 153 D HA 0.232 4.872 4.640 -0.000 0.000 0.245 153 D C -2.083 174.251 176.300 0.055 0.000 1.116 153 D CA -2.379 51.753 54.000 0.220 0.000 0.853 153 D CB 1.845 42.897 40.800 0.420 0.000 1.123 153 D HN 0.235 nan 8.370 nan 0.000 0.540 154 P HA -0.115 nan 4.420 nan 0.000 0.221 154 P C 1.616 178.896 177.300 -0.034 0.000 1.145 154 P CA 0.388 63.479 63.100 -0.015 0.000 0.795 154 P CB 0.523 32.219 31.700 -0.007 0.000 0.775 155 V N -0.110 119.777 119.914 -0.045 0.000 2.332 155 V HA -0.244 3.875 4.120 -0.000 0.000 0.248 155 V C 2.244 178.272 176.094 -0.110 0.000 1.055 155 V CA 2.745 64.994 62.300 -0.085 0.000 1.038 155 V CB -1.670 30.079 31.823 -0.123 0.000 0.651 155 V HN 0.353 nan 8.190 nan 0.000 0.450 156 T N -4.672 109.803 114.554 -0.130 0.000 2.975 156 T HA 0.409 4.759 4.350 -0.000 0.000 0.257 156 T C 1.512 176.177 174.700 -0.059 0.000 1.003 156 T CA 0.930 62.950 62.100 -0.133 0.000 0.932 156 T CB 1.035 69.751 68.868 -0.254 0.000 1.087 156 T HN 0.936 nan 8.240 nan 0.000 0.512 157 G N 1.284 110.063 108.800 -0.035 0.000 2.179 157 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.260 157 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.260 157 G C -0.080 174.831 174.900 0.018 0.000 0.977 157 G CA 0.318 45.405 45.100 -0.022 0.000 0.641 157 G HN 0.683 nan 8.290 nan 0.000 0.533 158 Q N -1.110 118.757 119.800 0.111 0.000 2.195 158 Q HA 0.675 5.015 4.340 -0.000 0.000 0.250 158 Q C -0.759 175.494 176.000 0.421 0.000 0.988 158 Q CA -0.824 55.164 55.803 0.308 0.000 0.911 158 Q CB 1.040 30.023 28.738 0.410 0.000 1.258 158 Q HN 0.313 nan 8.270 nan 0.000 0.475 159 Y N 0.161 120.704 120.300 0.405 0.000 2.387 159 Y HA 0.304 4.853 4.550 -0.000 0.000 0.336 159 Y C -0.550 175.620 175.900 0.450 0.000 1.067 159 Y CA -0.930 57.402 58.100 0.386 0.000 1.114 159 Y CB 0.872 39.458 38.460 0.211 0.000 1.208 159 Y HN 0.448 nan 8.280 nan 0.000 0.458 160 Y N 0.965 121.422 120.300 0.262 0.000 2.420 160 Y HA 0.714 5.264 4.550 -0.001 0.000 0.334 160 Y C -1.162 174.767 175.900 0.048 0.000 1.094 160 Y CA -1.861 56.096 58.100 -0.238 0.000 1.126 160 Y CB 0.828 38.703 38.460 -0.976 0.000 1.217 160 Y HN 0.520 nan 8.280 nan 0.000 0.462 161 L N 4.588 125.746 121.223 -0.108 0.000 2.326 161 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 161 L C -0.959 175.754 176.870 -0.261 0.000 1.092 161 L CA -0.218 54.190 54.840 -0.720 0.000 0.810 161 L CB 0.225 41.642 42.059 -1.071 0.000 1.153 161 L HN 0.950 nan 8.230 nan 0.000 0.439 162 H N 2.375 121.171 119.070 -0.457 0.000 3.181 162 H HA 0.331 4.887 4.556 -0.000 0.000 0.331 162 H C -0.794 174.393 175.328 -0.234 0.000 0.988 162 H CA -0.698 55.215 56.048 -0.224 0.000 1.449 162 H CB 0.015 29.735 29.762 -0.071 0.000 1.749 162 H HN 0.478 nan 8.280 nan 0.000 0.501 163 Y N 2.141 122.219 120.300 -0.370 0.000 2.314 163 Y HA 0.028 4.578 4.550 -0.000 0.000 0.293 163 Y C 0.512 176.031 175.900 -0.635 0.000 1.129 163 Y CA 0.426 58.171 58.100 -0.591 0.000 1.201 163 Y CB -0.321 37.809 38.460 -0.550 0.000 0.999 163 Y HN 0.521 nan 8.280 nan 0.000 0.541 164 F N -1.100 118.847 119.950 -0.005 0.000 2.637 164 F HA 0.519 5.046 4.527 -0.000 0.000 0.187 164 F C 1.708 177.535 175.800 0.046 0.000 1.055 164 F CA -0.514 57.295 58.000 -0.318 0.000 0.977 164 F CB -0.914 37.694 39.000 -0.653 0.000 2.212 164 F HN -0.232 nan 8.300 nan 0.000 0.645 165 G N -0.293 108.757 108.800 0.416 0.000 2.594 165 G HA2 0.186 4.145 3.960 -0.000 0.000 0.243 165 G HA3 0.186 4.145 3.960 -0.000 0.000 0.243 165 G C 0.537 175.508 174.900 0.118 0.000 1.229 165 G CA -0.464 44.903 45.100 0.445 0.000 0.843 165 G HN 0.418 nan 8.290 nan 0.000 0.578 166 R N -0.350 120.065 120.500 -0.141 0.000 2.193 166 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 166 R C 1.803 178.009 176.300 -0.158 0.000 1.110 166 R CA 1.202 56.968 56.100 -0.557 0.000 0.988 166 R CB 0.034 30.159 30.300 -0.292 0.000 0.871 166 R HN 0.595 nan 8.270 nan 0.000 0.458 167 Q N 0.019 119.799 119.800 -0.033 0.000 2.217 167 Q HA 0.074 4.414 4.340 -0.000 0.000 0.226 167 Q C -0.300 175.685 176.000 -0.024 0.000 0.875 167 Q CA 0.114 55.898 55.803 -0.031 0.000 0.974 167 Q CB 0.955 29.693 28.738 0.001 0.000 1.079 167 Q HN 0.208 nan 8.270 nan 0.000 0.463 168 Q N 1.668 121.478 119.800 0.017 0.000 2.928 168 Q HA 0.214 4.554 4.340 -0.000 0.000 0.353 168 Q C -2.494 173.583 176.000 0.128 0.000 0.870 168 Q CA -1.799 54.057 55.803 0.088 0.000 0.963 168 Q CB 1.244 30.025 28.738 0.073 0.000 1.419 168 Q HN 0.134 nan 8.270 nan 0.000 0.396 169 P HA -0.025 nan 4.420 nan 0.000 0.268 169 P C -0.653 176.868 177.300 0.369 0.000 1.204 169 P CA 0.023 63.169 63.100 0.076 0.000 0.768 169 P CB 0.917 32.200 31.700 -0.695 0.000 0.842 170 D N 2.245 122.862 120.400 0.363 0.000 2.390 170 D HA 0.185 4.824 4.640 -0.000 0.000 0.249 170 D C 0.453 176.974 176.300 0.367 0.000 1.144 170 D CA 0.115 54.340 54.000 0.375 0.000 0.880 170 D CB 0.163 41.067 40.800 0.173 0.000 1.182 170 D HN 0.246 nan 8.370 nan 0.000 0.451 171 L N 2.543 123.894 121.223 0.214 0.000 2.439 171 L HA 0.138 4.478 4.340 -0.000 0.000 0.269 171 L C 0.823 177.649 176.870 -0.074 0.000 1.179 171 L CA -0.264 54.483 54.840 -0.156 0.000 0.828 171 L CB 0.371 42.320 42.059 -0.184 0.000 1.106 171 L HN 0.344 nan 8.230 nan 0.000 0.467 172 N N 1.597 120.026 118.700 -0.452 0.000 2.645 172 N HA 0.058 4.798 4.740 -0.000 0.000 0.233 172 N C 0.172 175.482 175.510 -0.334 0.000 1.058 172 N CA -0.293 52.426 53.050 -0.552 0.000 0.942 172 N CB 0.429 38.354 38.487 -0.935 0.000 1.210 172 N HN 0.447 nan 8.380 nan 0.000 0.512 173 W N 1.289 122.447 121.300 -0.236 0.000 2.721 173 W HA 0.030 4.690 4.660 -0.000 0.000 0.245 173 W C 1.009 177.231 176.519 -0.496 0.000 1.276 173 W CA 0.025 57.105 57.345 -0.443 0.000 1.342 173 W CB 0.311 29.503 29.460 -0.448 0.000 1.135 173 W HN 0.471 nan 8.180 nan 0.000 0.654 174 D N -1.182 119.241 120.400 0.038 0.000 2.363 174 D HA -0.031 4.609 4.640 -0.000 0.000 0.220 174 D C 0.337 176.606 176.300 -0.052 0.000 0.994 174 D CA 0.865 54.938 54.000 0.121 0.000 0.890 174 D CB -0.198 40.747 40.800 0.242 0.000 0.906 174 D HN -0.079 nan 8.370 nan 0.000 0.530 175 T N 1.972 116.393 114.554 -0.221 0.000 2.738 175 T HA 0.179 4.529 4.350 -0.000 0.000 0.298 175 T C -1.696 172.781 174.700 -0.371 0.000 0.962 175 T CA -1.494 60.443 62.100 -0.272 0.000 0.972 175 T CB 2.181 70.846 68.868 -0.340 0.000 0.928 175 T HN -0.136 nan 8.240 nan 0.000 0.474 176 P HA -0.136 nan 4.420 nan 0.000 0.216 176 P C 1.844 178.924 177.300 -0.366 0.000 1.153 176 P CA 1.261 64.208 63.100 -0.255 0.000 0.858 176 P CB 0.182 31.805 31.700 -0.128 0.000 0.789 177 K N 0.427 120.618 120.400 -0.348 0.000 2.103 177 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 177 K C 2.008 178.211 176.600 -0.662 0.000 1.048 177 K CA 1.744 57.803 56.287 -0.379 0.000 0.930 177 K CB -1.818 30.532 32.500 -0.249 0.000 0.716 177 K HN 0.095 nan 8.250 nan 0.000 0.444 178 L N 0.670 121.311 121.223 -0.969 0.000 2.027 178 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 178 L C 2.400 178.574 176.870 -1.159 0.000 1.074 178 L CA 1.789 55.782 54.840 -1.412 0.000 0.745 178 L CB -0.726 40.407 42.059 -1.543 0.000 0.898 178 L HN 0.428 nan 8.230 nan 0.000 0.433 179 R N -0.154 119.708 120.500 -1.064 0.000 2.091 179 R HA -0.173 4.166 4.340 -0.000 0.000 0.238 179 R C 1.984 177.454 176.300 -1.383 0.000 1.136 179 R CA 1.423 56.744 56.100 -1.299 0.000 0.959 179 R CB -0.230 29.501 30.300 -0.949 0.000 0.856 179 R HN 0.464 nan 8.270 nan 0.000 0.437 180 E N 0.735 120.435 120.200 -0.834 0.000 2.150 180 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 180 E C 1.879 178.236 176.600 -0.404 0.000 0.985 180 E CA 0.921 57.015 56.400 -0.510 0.000 0.814 180 E CB -0.005 29.544 29.700 -0.252 0.000 0.752 180 E HN 0.426 nan 8.360 nan 0.000 0.466 181 E N 0.592 120.502 120.200 -0.482 0.000 2.072 181 E HA -0.109 4.240 4.350 -0.000 0.000 0.191 181 E C 2.391 178.844 176.600 -0.245 0.000 0.985 181 E CA 0.567 56.791 56.400 -0.294 0.000 0.801 181 E CB -0.129 29.310 29.700 -0.436 0.000 0.750 181 E HN 0.266 nan 8.360 nan 0.000 0.452 182 L N 0.226 121.148 121.223 -0.502 0.000 2.083 182 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 182 L C 2.535 179.350 176.870 -0.093 0.000 1.083 182 L CA 1.055 55.667 54.840 -0.380 0.000 0.752 182 L CB -0.644 41.023 42.059 -0.654 0.000 0.899 182 L HN 0.128 nan 8.230 nan 0.000 0.433 183 Y N 0.212 120.439 120.300 -0.121 0.000 2.224 183 Y HA -0.137 4.413 4.550 -0.000 0.000 0.289 183 Y C 2.698 178.605 175.900 0.012 0.000 1.146 183 Y CA 0.440 58.525 58.100 -0.026 0.000 1.182 183 Y CB -1.308 37.138 38.460 -0.023 0.000 0.983 183 Y HN 0.106 nan 8.280 nan 0.000 0.524 184 A N -0.037 122.867 122.820 0.140 0.000 1.933 184 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 184 A C 2.405 180.078 177.584 0.148 0.000 1.175 184 A CA 1.689 53.801 52.037 0.125 0.000 0.628 184 A CB -0.687 18.361 19.000 0.081 0.000 0.814 184 A HN 0.377 nan 8.150 nan 0.000 0.444 185 M N -0.023 119.655 119.600 0.129 0.000 2.086 185 M HA -0.083 4.397 4.480 -0.000 0.000 0.261 185 M C 1.961 178.450 176.300 0.316 0.000 1.067 185 M CA 1.715 57.117 55.300 0.170 0.000 1.116 185 M CB -0.857 31.780 32.600 0.061 0.000 1.348 185 M HN 0.439 nan 8.290 nan 0.000 0.407 186 L N -0.467 120.916 121.223 0.267 0.000 2.046 186 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 186 L C 2.602 179.588 176.870 0.192 0.000 1.077 186 L CA 1.263 56.282 54.840 0.299 0.000 0.747 186 L CB -0.739 41.465 42.059 0.241 0.000 0.896 186 L HN 0.324 nan 8.230 nan 0.000 0.432 187 R N -0.645 119.932 120.500 0.128 0.000 2.096 187 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 187 R C 2.285 178.637 176.300 0.087 0.000 1.127 187 R CA 1.633 57.775 56.100 0.069 0.000 0.968 187 R CB -0.496 29.902 30.300 0.165 0.000 0.861 187 R HN 0.226 nan 8.270 nan 0.000 0.440 188 F N -0.028 119.901 119.950 -0.034 0.000 2.126 188 F HA -0.246 4.280 4.527 -0.000 0.000 0.299 188 F C 1.443 177.074 175.800 -0.282 0.000 1.096 188 F CA 1.529 59.416 58.000 -0.187 0.000 1.255 188 F CB -0.216 38.607 39.000 -0.295 0.000 0.997 188 F HN -0.002 nan 8.300 nan 0.000 0.479 189 W N 0.226 121.609 121.300 0.138 0.000 2.453 189 W HA 0.035 4.695 4.660 -0.000 0.000 0.289 189 W C 2.190 178.700 176.519 -0.014 0.000 1.215 189 W CA 0.664 58.041 57.345 0.053 0.000 1.297 189 W CB -0.509 29.108 29.460 0.261 0.000 1.113 189 W HN -0.035 nan 8.180 nan 0.000 0.551 190 L N -0.020 121.248 121.223 0.076 0.000 2.141 190 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 190 L C 1.707 178.519 176.870 -0.096 0.000 1.094 190 L CA 0.995 55.744 54.840 -0.151 0.000 0.763 190 L CB -0.608 40.975 42.059 -0.792 0.000 0.908 190 L HN -0.106 nan 8.230 nan 0.000 0.437 191 D N 0.267 120.626 120.400 -0.067 0.000 2.264 191 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 191 D C 1.919 178.206 176.300 -0.022 0.000 0.966 191 D CA 0.951 54.969 54.000 0.030 0.000 0.864 191 D CB 0.035 40.835 40.800 0.000 0.000 0.933 191 D HN 0.289 nan 8.370 nan 0.000 0.499 192 K N -0.542 119.814 120.400 -0.073 0.000 2.486 192 K HA 0.114 4.434 4.320 -0.000 0.000 0.194 192 K C 1.151 177.789 176.600 0.063 0.000 1.033 192 K CA 0.594 56.865 56.287 -0.028 0.000 1.004 192 K CB 0.538 33.040 32.500 0.004 0.000 0.798 192 K HN 0.144 nan 8.250 nan 0.000 0.495 193 G N 0.937 109.792 108.800 0.092 0.000 2.163 193 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.213 193 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.213 193 G C 0.116 175.095 174.900 0.131 0.000 0.991 193 G CA -0.303 44.857 45.100 0.101 0.000 0.653 193 G HN 0.076 nan 8.290 nan 0.000 0.518 194 V N 1.397 121.426 119.914 0.193 0.000 2.617 194 V HA 0.236 4.355 4.120 -0.000 0.000 0.304 194 V C 1.616 177.850 176.094 0.233 0.000 1.040 194 V CA 1.510 63.953 62.300 0.239 0.000 1.149 194 V CB 1.476 33.503 31.823 0.340 0.000 0.914 194 V HN 0.386 nan 8.190 nan 0.000 0.487 195 S N 2.551 118.395 115.700 0.241 0.000 2.548 195 S HA 0.348 4.818 4.470 -0.000 0.000 0.215 195 S C 0.563 175.439 174.600 0.459 0.000 0.976 195 S CA 0.496 58.881 58.200 0.309 0.000 0.908 195 S CB 0.533 63.843 63.200 0.183 0.000 0.781 195 S HN 1.078 nan 8.310 nan 0.000 0.519 196 G N 0.722 109.764 108.800 0.402 0.000 2.673 196 G HA2 0.660 4.620 3.960 -0.000 0.000 0.292 196 G HA3 0.660 4.620 3.960 -0.000 0.000 0.292 196 G C -1.640 173.424 174.900 0.273 0.000 1.450 196 G CA -0.732 44.591 45.100 0.372 0.000 0.837 196 G HN 0.128 nan 8.290 nan 0.000 0.505 197 M N 1.324 121.017 119.600 0.156 0.000 2.324 197 M HA 0.448 4.928 4.480 -0.000 0.000 0.288 197 M C -0.606 175.595 176.300 -0.165 0.000 1.097 197 M CA -0.862 54.434 55.300 -0.005 0.000 0.928 197 M CB 2.934 35.540 32.600 0.009 0.000 1.648 197 M HN 0.434 nan 8.290 nan 0.000 0.460 198 R N 3.130 123.451 120.500 -0.297 0.000 2.265 198 R HA 0.447 4.787 4.340 -0.000 0.000 0.328 198 R C -1.950 174.139 176.300 -0.351 0.000 0.969 198 R CA -0.216 55.680 56.100 -0.340 0.000 0.832 198 R CB 0.572 30.396 30.300 -0.794 0.000 1.139 198 R HN 0.563 nan 8.270 nan 0.000 0.457 199 F N 3.075 123.028 119.950 0.006 0.000 2.375 199 F HA 0.134 4.660 4.527 -0.000 0.000 0.362 199 F C 0.835 176.689 175.800 0.090 0.000 1.129 199 F CA -0.521 57.552 58.000 0.122 0.000 1.154 199 F CB 0.729 39.831 39.000 0.170 0.000 1.205 199 F HN 0.495 nan 8.300 nan 0.000 0.513 200 D N 1.928 122.450 120.400 0.204 0.000 2.493 200 D HA -0.050 4.590 4.640 -0.000 0.000 0.240 200 D C 0.806 177.205 176.300 0.165 0.000 1.142 200 D CA 0.678 54.770 54.000 0.155 0.000 0.872 200 D CB 0.712 41.648 40.800 0.228 0.000 1.173 200 D HN 0.634 nan 8.370 nan 0.000 0.467 201 T N 2.780 117.363 114.554 0.048 0.000 3.213 201 T HA -0.219 4.131 4.350 -0.000 0.000 0.427 201 T C 1.070 175.784 174.700 0.022 0.000 0.772 201 T CA 0.667 62.815 62.100 0.081 0.000 2.150 201 T CB -1.127 67.840 68.868 0.166 0.000 1.655 201 T HN 0.372 nan 8.240 nan 0.000 0.584 202 V N 2.046 121.899 119.914 -0.102 0.000 2.759 202 V HA 0.111 4.231 4.120 -0.000 0.000 0.256 202 V C 2.376 178.123 176.094 -0.578 0.000 1.080 202 V CA 2.413 64.401 62.300 -0.520 0.000 1.101 202 V CB -0.662 31.058 31.823 -0.173 0.000 0.698 202 V HN 0.939 nan 8.190 nan 0.000 0.477 203 A N -0.438 122.272 122.820 -0.183 0.000 2.238 203 A HA 0.015 4.335 4.320 -0.000 0.000 0.208 203 A C 2.005 179.613 177.584 0.040 0.000 1.177 203 A CA 1.182 53.223 52.037 0.006 0.000 0.804 203 A CB -0.502 18.520 19.000 0.037 0.000 0.823 203 A HN 0.673 nan 8.150 nan 0.000 0.482 204 T N -4.508 110.087 114.554 0.069 0.000 3.105 204 T HA 0.115 4.464 4.350 -0.000 0.000 0.253 204 T C 1.246 176.154 174.700 0.346 0.000 1.047 204 T CA -0.055 62.221 62.100 0.293 0.000 0.944 204 T CB -0.557 68.622 68.868 0.518 0.000 1.016 204 T HN 0.298 nan 8.240 nan 0.000 0.544 205 Y N 2.512 122.850 120.300 0.064 0.000 2.207 205 Y HA 0.148 4.698 4.550 -0.000 0.000 0.287 205 Y C 1.789 177.729 175.900 0.068 0.000 1.156 205 Y CA -0.330 57.689 58.100 -0.135 0.000 1.182 205 Y CB -0.986 36.992 38.460 -0.803 0.000 0.979 205 Y HN 0.327 nan 8.280 nan 0.000 0.521 206 S N 0.771 116.631 115.700 0.268 0.000 2.475 206 S HA 0.419 4.889 4.470 -0.000 0.000 0.281 206 S C -0.306 174.436 174.600 0.236 0.000 1.198 206 S CA -0.748 57.629 58.200 0.294 0.000 1.063 206 S CB 0.375 63.633 63.200 0.097 0.000 0.972 206 S HN -0.014 nan 8.310 nan 0.000 0.486 207 K N 2.502 123.038 120.400 0.227 0.000 2.095 207 K HA 0.463 4.783 4.320 -0.000 0.000 0.252 207 K C -0.172 176.415 176.600 -0.021 0.000 0.977 207 K CA -0.391 55.941 56.287 0.076 0.000 0.900 207 K CB 1.041 33.419 32.500 -0.204 0.000 1.060 207 K HN 0.538 nan 8.250 nan 0.000 0.449 208 T N 4.216 118.739 114.554 -0.052 0.000 2.794 208 T HA 0.249 4.599 4.350 -0.000 0.000 0.296 208 T C -2.349 172.168 174.700 -0.306 0.000 0.949 208 T CA -1.276 60.778 62.100 -0.076 0.000 1.101 208 T CB 0.598 69.517 68.868 0.084 0.000 0.905 208 T HN 0.262 nan 8.240 nan 0.000 0.516 209 P HA 0.187 nan 4.420 nan 0.000 0.262 209 P C 1.095 178.294 177.300 -0.168 0.000 1.182 209 P CA 0.788 63.786 63.100 -0.170 0.000 0.761 209 P CB 0.263 31.934 31.700 -0.047 0.000 0.795 210 G N 2.951 111.645 108.800 -0.176 0.000 2.205 210 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.261 210 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.261 210 G C 0.424 175.355 174.900 0.051 0.000 0.980 210 G CA -0.165 44.915 45.100 -0.033 0.000 0.632 210 G HN 0.433 nan 8.290 nan 0.000 0.533 211 F N 0.272 120.260 119.950 0.063 0.000 2.907 211 F HA -0.138 4.388 4.527 -0.000 0.000 0.244 211 F C -0.608 175.148 175.800 -0.072 0.000 1.007 211 F CA 0.555 58.557 58.000 0.004 0.000 0.872 211 F CB -1.778 37.210 39.000 -0.019 0.000 0.767 211 F HN 0.384 nan 8.300 nan 0.000 0.837 212 P HA 0.074 nan 4.420 nan 0.000 0.272 212 P C 0.266 177.623 177.300 0.097 0.000 1.240 212 P CA -0.237 62.913 63.100 0.083 0.000 0.791 212 P CB 0.845 32.593 31.700 0.080 0.000 0.978 213 D N 0.500 120.935 120.400 0.058 0.000 2.423 213 D HA 0.094 4.734 4.640 -0.000 0.000 0.238 213 D C 0.507 176.899 176.300 0.153 0.000 1.142 213 D CA 0.281 54.330 54.000 0.082 0.000 0.884 213 D CB 0.313 41.138 40.800 0.041 0.000 1.199 213 D HN 0.229 nan 8.370 nan 0.000 0.438 214 L N 1.553 122.902 121.223 0.209 0.000 2.397 214 L HA 0.122 4.462 4.340 -0.000 0.000 0.271 214 L C 1.490 178.414 176.870 0.091 0.000 1.148 214 L CA -0.433 54.511 54.840 0.174 0.000 0.825 214 L CB 0.559 42.716 42.059 0.164 0.000 1.117 214 L HN 0.472 nan 8.230 nan 0.000 0.456 215 T N -0.467 114.126 114.554 0.065 0.000 2.701 215 T HA 0.130 4.480 4.350 -0.000 0.000 0.303 215 T C -1.847 172.869 174.700 0.028 0.000 1.030 215 T CA -1.315 60.809 62.100 0.039 0.000 1.010 215 T CB 0.654 69.540 68.868 0.028 0.000 1.007 215 T HN 0.373 nan 8.240 nan 0.000 0.532 216 P HA 0.079 nan 4.420 nan 0.000 0.218 216 P C 1.857 179.161 177.300 0.007 0.000 1.149 216 P CA 1.665 64.771 63.100 0.011 0.000 0.817 216 P CB -0.303 31.401 31.700 0.005 0.000 0.785 217 E N 0.289 120.491 120.200 0.003 0.000 2.106 217 E HA -0.231 4.118 4.350 -0.000 0.000 0.192 217 E C 1.942 178.536 176.600 -0.011 0.000 0.984 217 E CA 1.257 57.654 56.400 -0.006 0.000 0.806 217 E CB -1.505 28.190 29.700 -0.008 0.000 0.750 217 E HN 0.428 nan 8.360 nan 0.000 0.458 218 Q N -1.409 118.390 119.800 -0.003 0.000 2.123 218 Q HA 0.000 4.340 4.340 -0.000 0.000 0.199 218 Q C 2.315 178.309 176.000 -0.010 0.000 0.966 218 Q CA 1.464 57.258 55.803 -0.015 0.000 0.845 218 Q CB -0.118 28.622 28.738 0.003 0.000 0.907 218 Q HN 0.491 nan 8.270 nan 0.000 0.439 219 M N 1.211 120.823 119.600 0.019 0.000 2.267 219 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 219 M C 1.415 177.761 176.300 0.077 0.000 1.063 219 M CA 1.618 56.947 55.300 0.049 0.000 1.090 219 M CB 0.081 32.700 32.600 0.031 0.000 1.392 219 M HN -0.039 nan 8.290 nan 0.000 0.422 220 K N -0.786 119.626 120.400 0.021 0.000 2.148 220 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 220 K C 0.637 177.207 176.600 -0.049 0.000 1.050 220 K CA 1.175 57.463 56.287 0.002 0.000 0.942 220 K CB -0.324 32.164 32.500 -0.021 0.000 0.724 220 K HN 0.502 nan 8.250 nan 0.000 0.446 221 N N 0.180 118.820 118.700 -0.101 0.000 2.711 221 N HA 0.050 4.790 4.740 -0.000 0.000 0.263 221 N C 0.329 175.647 175.510 -0.321 0.000 1.667 221 N CA -0.203 52.708 53.050 -0.233 0.000 0.785 221 N CB 0.343 38.722 38.487 -0.180 0.000 1.231 221 N HN -0.024 nan 8.380 nan 0.000 0.503 222 F N 0.739 120.488 119.950 -0.335 0.000 2.365 222 F HA 0.215 4.742 4.527 0.000 0.000 0.300 222 F C 1.965 177.238 175.800 -0.879 0.000 1.090 222 F CA 0.741 58.358 58.000 -0.637 0.000 1.408 222 F CB -0.443 38.102 39.000 -0.758 0.000 1.060 222 F HN 0.200 nan 8.300 nan 0.000 0.534 223 A N 0.600 122.818 122.820 -1.004 0.000 1.972 223 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 223 A C 2.371 179.807 177.584 -0.246 0.000 1.169 223 A CA 1.719 53.495 52.037 -0.436 0.000 0.635 223 A CB -0.940 17.983 19.000 -0.128 0.000 0.810 223 A HN 0.618 nan 8.150 nan 0.000 0.446 224 E N -0.181 119.855 120.200 -0.272 0.000 2.072 224 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 224 E C 2.115 178.652 176.600 -0.105 0.000 0.982 224 E CA 0.840 57.148 56.400 -0.153 0.000 0.803 224 E CB -0.246 29.369 29.700 -0.141 0.000 0.755 224 E HN 0.521 nan 8.360 nan 0.000 0.453 225 A N 0.441 123.158 122.820 -0.171 0.000 1.933 225 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 225 A C 1.691 179.296 177.584 0.034 0.000 1.175 225 A CA 1.177 53.165 52.037 -0.083 0.000 0.628 225 A CB -0.777 18.149 19.000 -0.123 0.000 0.814 225 A HN 0.406 nan 8.150 nan 0.000 0.444 226 Y N 1.034 121.234 120.300 -0.167 0.000 2.639 226 Y HA -0.049 4.501 4.550 -0.000 0.000 0.297 226 Y C 2.515 178.416 175.900 0.001 0.000 1.151 226 Y CA 1.011 58.993 58.100 -0.196 0.000 1.335 226 Y CB -1.219 36.927 38.460 -0.524 0.000 0.994 226 Y HN 0.512 nan 8.280 nan 0.000 0.548 227 T N -3.937 110.708 114.554 0.152 0.000 3.069 227 T HA 0.059 4.409 4.350 -0.000 0.000 0.252 227 T C 0.921 175.689 174.700 0.113 0.000 1.053 227 T CA -0.026 62.157 62.100 0.138 0.000 0.964 227 T CB 0.085 69.018 68.868 0.107 0.000 1.005 227 T HN -0.009 nan 8.240 nan 0.000 0.532 228 Q N 1.742 121.602 119.800 0.100 0.000 2.211 228 Q HA 0.347 4.686 4.340 -0.000 0.000 0.231 228 Q C 0.889 176.929 176.000 0.067 0.000 0.865 228 Q CA -0.292 55.557 55.803 0.075 0.000 0.997 228 Q CB 0.256 29.031 28.738 0.062 0.000 1.101 228 Q HN 0.649 nan 8.270 nan 0.000 0.468 229 G N 2.704 111.547 108.800 0.072 0.000 2.432 229 G HA2 0.128 4.088 3.960 -0.000 0.000 0.239 229 G HA3 0.128 4.088 3.960 -0.000 0.000 0.239 229 G C -1.313 173.580 174.900 -0.011 0.000 1.291 229 G CA -0.684 44.448 45.100 0.052 0.000 0.863 229 G HN 0.072 nan 8.290 nan 0.000 0.560 230 P HA -0.050 nan 4.420 nan 0.000 0.226 230 P C 0.548 177.773 177.300 -0.125 0.000 1.153 230 P CA 0.698 63.768 63.100 -0.050 0.000 0.777 230 P CB 0.503 32.187 31.700 -0.027 0.000 0.794 231 N N -0.662 117.903 118.700 -0.225 0.000 2.234 231 N HA 0.055 4.795 4.740 -0.000 0.000 0.227 231 N C 1.409 176.528 175.510 -0.651 0.000 1.151 231 N CA -0.236 52.515 53.050 -0.498 0.000 0.865 231 N CB 0.096 38.108 38.487 -0.791 0.000 1.066 231 N HN 0.052 nan 8.380 nan 0.000 0.515 232 L N 1.457 122.453 121.223 -0.379 0.000 1.989 232 L HA -0.165 4.174 4.340 -0.000 0.000 0.211 232 L C 2.003 178.587 176.870 -0.478 0.000 1.071 232 L CA 2.041 56.640 54.840 -0.402 0.000 0.749 232 L CB -0.591 41.191 42.059 -0.461 0.000 0.890 232 L HN 0.257 nan 8.230 nan 0.000 0.431 233 H N -0.799 118.122 119.070 -0.249 0.000 2.462 233 H HA -0.052 4.503 4.556 -0.000 0.000 0.292 233 H C 2.318 177.567 175.328 -0.132 0.000 1.049 233 H CA 1.239 57.146 56.048 -0.236 0.000 1.334 233 H CB -0.065 29.531 29.762 -0.276 0.000 1.404 233 H HN 0.406 nan 8.280 nan 0.000 0.544 234 R N 0.428 120.880 120.500 -0.080 0.000 2.081 234 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 234 R C 1.596 177.981 176.300 0.141 0.000 1.131 234 R CA 1.240 57.327 56.100 -0.021 0.000 0.960 234 R CB -0.098 30.128 30.300 -0.123 0.000 0.856 234 R HN 0.177 nan 8.270 nan 0.000 0.436 235 Y N 1.045 121.396 120.300 0.084 0.000 2.200 235 Y HA -0.120 4.430 4.550 -0.000 0.000 0.290 235 Y C 2.253 178.250 175.900 0.163 0.000 1.137 235 Y CA 0.731 58.938 58.100 0.179 0.000 1.163 235 Y CB -0.746 37.782 38.460 0.114 0.000 0.988 235 Y HN 0.032 nan 8.280 nan 0.000 0.518 236 L N -0.446 120.882 121.223 0.176 0.000 2.083 236 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 236 L C 2.318 179.278 176.870 0.150 0.000 1.083 236 L CA 1.447 56.358 54.840 0.119 0.000 0.752 236 L CB -0.700 41.353 42.059 -0.009 0.000 0.899 236 L HN 0.249 nan 8.230 nan 0.000 0.433 237 Q N -0.322 119.552 119.800 0.123 0.000 2.167 237 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 237 Q C 2.125 178.213 176.000 0.146 0.000 0.970 237 Q CA 1.333 57.195 55.803 0.098 0.000 0.855 237 Q CB -0.006 28.759 28.738 0.046 0.000 0.911 237 Q HN 0.488 nan 8.270 nan 0.000 0.438 238 E N 0.716 121.032 120.200 0.194 0.000 2.072 238 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 238 E C 1.993 178.613 176.600 0.033 0.000 0.982 238 E CA 0.652 57.159 56.400 0.179 0.000 0.803 238 E CB 0.002 29.890 29.700 0.313 0.000 0.755 238 E HN 0.292 nan 8.360 nan 0.000 0.453 239 M N -0.233 119.427 119.600 0.101 0.000 2.159 239 M HA -0.216 4.264 4.480 -0.000 0.000 0.263 239 M C 2.092 178.411 176.300 0.032 0.000 1.063 239 M CA 1.972 57.204 55.300 -0.113 0.000 1.110 239 M CB -0.181 32.611 32.600 0.320 0.000 1.374 239 M HN 0.232 nan 8.290 nan 0.000 0.411 240 H N -0.365 118.772 119.070 0.111 0.000 2.363 240 H HA -0.151 4.405 4.556 -0.000 0.000 0.301 240 H C 2.043 177.395 175.328 0.041 0.000 1.074 240 H CA 2.092 58.250 56.048 0.182 0.000 1.354 240 H CB 0.032 29.875 29.762 0.135 0.000 1.397 240 H HN 0.550 nan 8.280 nan 0.000 0.516 241 E N 0.574 120.906 120.200 0.220 0.000 2.077 241 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 241 E C 1.600 178.239 176.600 0.065 0.000 0.989 241 E CA 1.195 57.673 56.400 0.130 0.000 0.800 241 E CB 0.120 29.884 29.700 0.107 0.000 0.746 241 E HN 0.500 nan 8.360 nan 0.000 0.452 242 K N -0.351 120.032 120.400 -0.028 0.000 2.314 242 K HA 0.035 4.355 4.320 -0.000 0.000 0.198 242 K C 1.746 178.375 176.600 0.049 0.000 1.045 242 K CA 0.574 56.855 56.287 -0.009 0.000 0.988 242 K CB 0.927 33.297 32.500 -0.217 0.000 0.783 242 K HN 0.073 nan 8.250 nan 0.000 0.484 243 V N -0.545 119.301 119.914 -0.113 0.000 3.264 243 V HA -0.009 4.110 4.120 -0.000 0.000 0.217 243 V C 1.500 177.467 176.094 -0.212 0.000 1.236 243 V CA 0.332 62.536 62.300 -0.161 0.000 1.287 243 V CB -0.480 31.007 31.823 -0.561 0.000 1.241 243 V HN -0.029 nan 8.190 nan 0.000 0.518 244 F N 1.543 121.482 119.950 -0.018 0.000 2.269 244 F HA -0.135 4.391 4.527 -0.000 0.000 0.301 244 F C 2.094 177.709 175.800 -0.308 0.000 1.082 244 F CA 1.746 59.667 58.000 -0.131 0.000 1.360 244 F CB -0.544 38.306 39.000 -0.250 0.000 1.041 244 F HN 0.268 nan 8.300 nan 0.000 0.512 245 D N -1.086 119.048 120.400 -0.443 0.000 2.309 245 D HA -0.157 4.483 4.640 -0.000 0.000 0.212 245 D C 1.698 177.738 176.300 -0.434 0.000 0.968 245 D CA 1.099 54.862 54.000 -0.395 0.000 0.882 245 D CB -0.195 40.395 40.800 -0.350 0.000 0.918 245 D HN 0.308 nan 8.370 nan 0.000 0.503 246 H N -1.805 117.227 119.070 -0.062 0.000 2.586 246 H HA 0.164 4.720 4.556 -0.000 0.000 0.273 246 H C -0.178 174.879 175.328 -0.452 0.000 0.997 246 H CA 0.184 56.085 56.048 -0.245 0.000 1.177 246 H CB 0.247 29.790 29.762 -0.365 0.000 1.471 246 H HN 0.200 nan 8.280 nan 0.000 0.538 247 Y N 0.343 120.708 120.300 0.108 0.000 2.790 247 Y HA 0.181 4.730 4.550 -0.000 0.000 0.323 247 Y C 0.389 176.401 175.900 0.186 0.000 1.230 247 Y CA -1.158 57.033 58.100 0.153 0.000 1.121 247 Y CB 1.023 39.586 38.460 0.171 0.000 1.328 247 Y HN -0.056 nan 8.280 nan 0.000 0.514 248 D N -0.765 119.891 120.400 0.426 0.000 2.623 248 D HA 0.381 5.021 4.640 -0.000 0.000 0.252 248 D C -0.402 176.166 176.300 0.446 0.000 1.294 248 D CA -0.291 53.936 54.000 0.379 0.000 0.824 248 D CB -0.234 40.758 40.800 0.320 0.000 1.070 248 D HN 0.549 nan 8.370 nan 0.000 0.487 249 A N 0.122 123.214 122.820 0.453 0.000 2.340 249 A HA 0.533 4.853 4.320 -0.000 0.000 0.268 249 A C 0.085 177.849 177.584 0.301 0.000 1.100 249 A CA -0.689 51.608 52.037 0.433 0.000 0.803 249 A CB 1.123 20.387 19.000 0.440 0.000 1.043 249 A HN 0.268 nan 8.150 nan 0.000 0.488 250 V N 2.381 122.421 119.914 0.210 0.000 2.607 250 V HA 0.631 4.751 4.120 -0.000 0.000 0.289 250 V C 0.439 176.421 176.094 -0.186 0.000 1.053 250 V CA 0.538 62.693 62.300 -0.242 0.000 0.996 250 V CB 1.435 32.870 31.823 -0.647 0.000 0.995 250 V HN 1.220 nan 8.190 nan 0.000 0.476 251 T N 4.147 118.499 114.554 -0.337 0.000 2.829 251 T HA 0.863 5.213 4.350 -0.000 0.000 0.280 251 T C -0.516 174.074 174.700 -0.184 0.000 0.999 251 T CA -0.182 61.792 62.100 -0.210 0.000 0.983 251 T CB 1.616 70.251 68.868 -0.388 0.000 0.968 251 T HN 1.445 nan 8.240 nan 0.000 0.446 252 A N 1.781 124.590 122.820 -0.019 0.000 2.393 252 A HA 0.911 5.231 4.320 -0.000 0.000 0.306 252 A C 0.082 177.765 177.584 0.164 0.000 1.050 252 A CA -0.769 51.244 52.037 -0.040 0.000 0.724 252 A CB 1.515 20.440 19.000 -0.125 0.000 1.248 252 A HN 1.354 nan 8.150 nan 0.000 0.424 253 G N 0.435 109.316 108.800 0.136 0.000 2.415 253 G HA2 0.524 4.484 3.960 -0.000 0.000 0.327 253 G HA3 0.524 4.484 3.960 -0.000 0.000 0.327 253 G C -0.556 174.463 174.900 0.199 0.000 1.182 253 G CA -0.368 44.837 45.100 0.176 0.000 0.924 253 G HN 0.768 nan 8.290 nan 0.000 0.470 254 E N 2.841 123.136 120.200 0.158 0.000 1.941 254 E HA 0.144 4.494 4.350 -0.000 0.000 0.275 254 E C -0.020 176.703 176.600 0.206 0.000 1.113 254 E CA -0.359 56.179 56.400 0.230 0.000 0.878 254 E CB 0.239 29.983 29.700 0.073 0.000 1.070 254 E HN 0.365 nan 8.360 nan 0.000 0.399 255 I N 6.325 127.030 120.570 0.225 0.000 2.191 255 I HA 0.106 4.276 4.170 -0.000 0.000 0.289 255 I C -0.185 176.048 176.117 0.194 0.000 1.141 255 I CA -0.335 60.934 61.300 -0.052 0.000 1.430 255 I CB -0.418 37.352 38.000 -0.383 0.000 1.497 255 I HN 0.433 nan 8.210 nan 0.000 0.636 256 F N 3.222 123.181 119.950 0.016 0.000 2.410 256 F HA 0.561 5.088 4.527 -0.000 0.000 0.348 256 F C 1.304 177.071 175.800 -0.056 0.000 1.106 256 F CA 0.502 58.441 58.000 -0.101 0.000 1.163 256 F CB 1.218 39.948 39.000 -0.450 0.000 1.129 256 F HN 0.515 nan 8.300 nan 0.000 0.516 257 G N 3.343 111.778 108.800 -0.608 0.000 2.217 257 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.246 257 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.246 257 G C 0.125 174.910 174.900 -0.191 0.000 0.990 257 G CA -0.093 44.779 45.100 -0.379 0.000 0.627 257 G HN 1.187 nan 8.290 nan 0.000 0.522 258 A N 1.589 124.331 122.820 -0.129 0.000 2.371 258 A HA 0.699 5.019 4.320 -0.000 0.000 0.257 258 A C -1.350 176.194 177.584 -0.068 0.000 1.089 258 A CA -0.690 51.313 52.037 -0.056 0.000 0.794 258 A CB 0.410 19.393 19.000 -0.028 0.000 1.029 258 A HN 0.266 nan 8.150 nan 0.000 0.488 259 P HA 0.061 nan 4.420 nan 0.000 0.271 259 P C 0.802 178.088 177.300 -0.024 0.000 1.216 259 P CA -0.402 62.675 63.100 -0.038 0.000 0.776 259 P CB 0.791 32.480 31.700 -0.020 0.000 0.881 260 L N 4.120 125.317 121.223 -0.044 0.000 2.081 260 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 260 L C 1.970 178.831 176.870 -0.015 0.000 1.080 260 L CA 2.395 57.208 54.840 -0.045 0.000 0.754 260 L CB -1.414 40.606 42.059 -0.065 0.000 0.893 260 L HN 0.493 nan 8.230 nan 0.000 0.433 261 N N -1.655 117.042 118.700 -0.006 0.000 2.443 261 N HA -0.229 4.511 4.740 -0.000 0.000 0.184 261 N C 1.557 177.087 175.510 0.034 0.000 1.037 261 N CA 1.321 54.374 53.050 0.006 0.000 0.896 261 N CB -0.402 38.085 38.487 -0.000 0.000 0.959 261 N HN 0.570 nan 8.380 nan 0.000 0.442 262 Q N -0.362 119.481 119.800 0.071 0.000 2.392 262 Q HA 0.162 4.501 4.340 -0.000 0.000 0.203 262 Q C 1.479 177.639 176.000 0.267 0.000 0.917 262 Q CA 0.054 55.945 55.803 0.147 0.000 0.939 262 Q CB 0.441 29.306 28.738 0.210 0.000 1.063 262 Q HN 0.273 nan 8.270 nan 0.000 0.516 263 V N 1.519 121.541 119.914 0.181 0.000 2.490 263 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 263 V C -0.930 175.311 176.094 0.244 0.000 1.061 263 V CA 1.711 64.135 62.300 0.208 0.000 1.064 263 V CB -1.265 30.561 31.823 0.006 0.000 0.670 263 V HN 0.251 nan 8.190 nan 0.000 0.461 264 P HA -0.117 nan 4.420 nan 0.000 0.220 264 P C 1.823 179.144 177.300 0.034 0.000 1.148 264 P CA 1.213 64.359 63.100 0.076 0.000 0.803 264 P CB -0.067 31.655 31.700 0.038 0.000 0.782 265 L N -2.879 118.322 121.223 -0.037 0.000 2.131 265 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 265 L C 1.988 178.664 176.870 -0.323 0.000 1.092 265 L CA 1.401 56.024 54.840 -0.362 0.000 0.759 265 L CB -0.819 40.755 42.059 -0.809 0.000 0.903 265 L HN -0.027 nan 8.230 nan 0.000 0.435 266 F N -0.172 119.773 119.950 -0.009 0.000 2.335 266 F HA -0.010 4.517 4.527 -0.000 0.000 0.296 266 F C 2.049 177.855 175.800 0.009 0.000 1.091 266 F CA 0.852 58.889 58.000 0.062 0.000 1.399 266 F CB -0.076 38.964 39.000 0.067 0.000 1.067 266 F HN 0.009 nan 8.300 nan 0.000 0.520 267 I N -4.152 116.537 120.570 0.199 0.000 4.154 267 I HA 0.217 4.387 4.170 -0.000 0.000 0.334 267 I C 0.179 176.374 176.117 0.130 0.000 1.371 267 I CA -0.270 61.113 61.300 0.138 0.000 1.110 267 I CB -0.100 37.976 38.000 0.127 0.000 1.085 267 I HN -0.217 nan 8.210 nan 0.000 0.398 268 D N 3.096 123.553 120.400 0.096 0.000 2.412 268 D HA -0.042 4.598 4.640 -0.000 0.000 0.257 268 D C 1.515 177.860 176.300 0.074 0.000 1.217 268 D CA 0.789 54.853 54.000 0.106 0.000 0.897 268 D CB 1.470 42.293 40.800 0.038 0.000 1.132 268 D HN 0.414 nan 8.370 nan 0.000 0.493 269 S N 4.389 120.174 115.700 0.142 0.000 2.419 269 S HA -0.207 4.263 4.470 -0.000 0.000 0.235 269 S C 1.619 176.218 174.600 -0.003 0.000 1.019 269 S CA 0.719 58.984 58.200 0.109 0.000 0.982 269 S CB -0.068 63.251 63.200 0.198 0.000 0.789 269 S HN 0.573 nan 8.310 nan 0.000 0.490 270 R N 0.817 121.262 120.500 -0.090 0.000 2.235 270 R HA 0.193 4.533 4.340 -0.000 0.000 0.213 270 R C 2.279 178.493 176.300 -0.144 0.000 1.059 270 R CA 0.827 56.826 56.100 -0.167 0.000 0.997 270 R CB -0.174 29.936 30.300 -0.316 0.000 0.884 270 R HN 0.440 nan 8.270 nan 0.000 0.462 271 R N 0.788 121.212 120.500 -0.127 0.000 2.297 271 R HA 0.076 4.416 4.340 -0.000 0.000 0.197 271 R C -0.034 176.158 176.300 -0.181 0.000 0.943 271 R CA 0.057 56.074 56.100 -0.139 0.000 1.038 271 R CB 0.125 30.344 30.300 -0.135 0.000 0.957 271 R HN 0.010 nan 8.270 nan 0.000 0.484 272 K N 0.887 121.146 120.400 -0.235 0.000 3.451 272 K HA -0.268 4.052 4.320 -0.000 0.000 0.273 272 K C -0.278 176.069 176.600 -0.422 0.000 0.944 272 K CA 0.722 56.684 56.287 -0.542 0.000 0.734 272 K CB -0.856 31.210 32.500 -0.724 0.000 1.437 272 K HN 0.428 nan 8.250 nan 0.000 0.454 273 E N -0.323 119.799 120.200 -0.131 0.000 3.130 273 E HA 0.343 4.693 4.350 -0.000 0.000 0.264 273 E C 0.310 176.945 176.600 0.058 0.000 1.006 273 E CA -0.565 55.837 56.400 0.003 0.000 0.973 273 E CB 0.408 30.108 29.700 -0.000 0.000 3.001 273 E HN 0.127 nan 8.360 nan 0.000 0.586 274 L N 1.323 122.564 121.223 0.030 0.000 2.331 274 L HA 0.293 4.633 4.340 -0.000 0.000 0.268 274 L C 0.420 177.271 176.870 -0.032 0.000 1.015 274 L CA -0.661 54.161 54.840 -0.031 0.000 0.807 274 L CB 1.005 43.059 42.059 -0.008 0.000 1.293 274 L HN 0.254 nan 8.230 nan 0.000 0.451 275 D N 0.198 120.501 120.400 -0.160 0.000 2.262 275 D HA 0.157 4.797 4.640 -0.000 0.000 0.212 275 D C 0.248 176.453 176.300 -0.158 0.000 0.964 275 D CA 1.330 55.175 54.000 -0.258 0.000 0.875 275 D CB 0.538 40.834 40.800 -0.841 0.000 0.996 275 D HN 0.337 nan 8.370 nan 0.000 0.497 276 M N -0.031 119.455 119.600 -0.190 0.000 2.572 276 M HA 0.611 5.090 4.480 -0.000 0.000 0.299 276 M C -1.158 175.038 176.300 -0.173 0.000 1.205 276 M CA -0.966 54.269 55.300 -0.108 0.000 0.876 276 M CB 3.051 35.542 32.600 -0.182 0.000 1.728 276 M HN -0.266 nan 8.290 nan 0.000 0.458 277 A N 1.468 124.160 122.820 -0.213 0.000 2.342 277 A HA 0.872 5.192 4.320 -0.000 0.000 0.323 277 A C -1.636 175.736 177.584 -0.353 0.000 1.125 277 A CA -0.447 51.459 52.037 -0.219 0.000 0.785 277 A CB 0.625 19.531 19.000 -0.157 0.000 1.221 277 A HN 0.682 nan 8.150 nan 0.000 0.463 278 F N 1.950 121.760 119.950 -0.234 0.000 2.361 278 F HA 0.465 4.992 4.527 -0.000 0.000 0.364 278 F C 1.106 176.617 175.800 -0.482 0.000 1.117 278 F CA 0.090 57.916 58.000 -0.290 0.000 1.071 278 F CB 2.109 40.926 39.000 -0.305 0.000 1.188 278 F HN 0.664 nan 8.300 nan 0.000 0.464 279 T N -1.235 113.047 114.554 -0.453 0.000 2.937 279 T HA 0.537 4.887 4.350 -0.000 0.000 0.283 279 T C -0.078 173.996 174.700 -1.043 0.000 1.012 279 T CA -0.445 61.317 62.100 -0.564 0.000 0.997 279 T CB 1.374 70.055 68.868 -0.312 0.000 1.136 279 T HN 0.296 nan 8.240 nan 0.000 0.551 280 F N -0.828 119.122 119.950 0.001 0.000 2.781 280 F HA 0.307 4.834 4.527 -0.000 0.000 0.322 280 F C 1.207 176.984 175.800 -0.038 0.000 1.108 280 F CA -0.778 57.250 58.000 0.047 0.000 1.179 280 F CB -0.151 38.929 39.000 0.132 0.000 1.072 280 F HN 0.480 nan 8.300 nan 0.000 0.545 281 D N 0.888 121.253 120.400 -0.058 0.000 2.116 281 D HA -0.217 4.422 4.640 -0.000 0.000 0.193 281 D C 2.192 178.475 176.300 -0.029 0.000 0.998 281 D CA 1.461 55.428 54.000 -0.054 0.000 0.836 281 D CB -0.054 40.679 40.800 -0.112 0.000 0.951 281 D HN 0.164 nan 8.370 nan 0.000 0.449 282 L N 0.192 121.309 121.223 -0.176 0.000 2.023 282 L HA 0.055 4.394 4.340 -0.000 0.000 0.205 282 L C 1.927 178.825 176.870 0.046 0.000 1.073 282 L CA 1.284 55.978 54.840 -0.243 0.000 0.745 282 L CB -0.416 41.302 42.059 -0.568 0.000 0.900 282 L HN 0.088 nan 8.230 nan 0.000 0.435 283 I N -0.833 119.785 120.570 0.080 0.000 2.614 283 I HA -0.165 4.005 4.170 -0.000 0.000 0.258 283 I C 1.200 177.629 176.117 0.519 0.000 1.189 283 I CA 0.761 62.321 61.300 0.434 0.000 1.462 283 I CB -0.123 38.120 38.000 0.405 0.000 1.092 283 I HN 0.247 nan 8.210 nan 0.000 0.442 284 R N -0.439 120.298 120.500 0.395 0.000 2.586 284 R HA 0.045 4.385 4.340 -0.000 0.000 0.336 284 R C 1.181 177.654 176.300 0.289 0.000 1.060 284 R CA -0.116 56.172 56.100 0.313 0.000 1.079 284 R CB -0.413 30.034 30.300 0.244 0.000 1.317 284 R HN 0.492 nan 8.270 nan 0.000 0.568 285 Y N 1.226 121.619 120.300 0.155 0.000 2.403 285 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 285 Y C 0.490 176.451 175.900 0.101 0.000 1.143 285 Y CA 0.791 58.952 58.100 0.101 0.000 1.257 285 Y CB -0.181 38.340 38.460 0.102 0.000 0.984 285 Y HN -0.060 nan 8.280 nan 0.000 0.550 286 D N -0.615 119.640 120.400 -0.242 0.000 2.571 286 D HA 0.180 4.820 4.640 -0.000 0.000 0.239 286 D C -0.208 176.026 176.300 -0.111 0.000 1.267 286 D CA -0.315 53.477 54.000 -0.346 0.000 0.823 286 D CB -0.221 40.290 40.800 -0.482 0.000 1.056 286 D HN 0.147 nan 8.370 nan 0.000 0.494 287 R N 0.878 121.357 120.500 -0.035 0.000 2.407 287 R HA 0.713 5.053 4.340 -0.000 0.000 0.303 287 R C -0.319 175.947 176.300 -0.057 0.000 0.981 287 R CA -0.500 55.582 56.100 -0.031 0.000 0.905 287 R CB 1.161 31.479 30.300 0.030 0.000 1.099 287 R HN 0.059 nan 8.270 nan 0.000 0.459 288 A N 3.969 126.734 122.820 -0.092 0.000 2.346 288 A HA 0.175 4.495 4.320 -0.000 0.000 0.252 288 A C 1.072 178.598 177.584 -0.096 0.000 1.089 288 A CA -0.304 51.659 52.037 -0.123 0.000 0.797 288 A CB 0.110 18.997 19.000 -0.188 0.000 1.047 288 A HN 0.929 nan 8.150 nan 0.000 0.494 289 L N -0.153 121.011 121.223 -0.098 0.000 2.187 289 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 289 L C 1.790 178.645 176.870 -0.024 0.000 1.100 289 L CA 1.841 56.639 54.840 -0.069 0.000 0.765 289 L CB -0.514 41.500 42.059 -0.075 0.000 0.904 289 L HN 0.967 nan 8.230 nan 0.000 0.437 290 D N -0.715 119.646 120.400 -0.067 0.000 2.363 290 D HA -0.155 4.485 4.640 -0.000 0.000 0.220 290 D C 0.949 177.289 176.300 0.066 0.000 0.994 290 D CA 0.081 54.084 54.000 0.006 0.000 0.890 290 D CB -0.088 40.573 40.800 -0.232 0.000 0.906 290 D HN 0.214 nan 8.370 nan 0.000 0.530 291 R N -1.668 118.836 120.500 0.007 0.000 3.954 291 R HA -0.138 4.202 4.340 -0.000 0.000 0.422 291 R C 0.042 176.356 176.300 0.023 0.000 1.091 291 R CA 1.340 57.505 56.100 0.108 0.000 1.168 291 R CB -2.382 28.130 30.300 0.352 0.000 1.752 291 R HN 0.658 nan 8.270 nan 0.000 0.547 292 W N -1.111 119.912 121.300 -0.462 0.000 2.499 292 W HA 0.392 5.052 4.660 -0.000 0.000 0.362 292 W C -0.481 175.647 176.519 -0.651 0.000 0.945 292 W CA -0.344 56.598 57.345 -0.672 0.000 1.721 292 W CB -0.052 28.634 29.460 -1.291 0.000 1.156 292 W HN -0.038 nan 8.180 nan 0.000 0.547 293 H N 0.836 119.619 119.070 -0.479 0.000 2.679 293 H HA 0.563 5.119 4.556 -0.000 0.000 0.367 293 H C -0.276 174.907 175.328 -0.242 0.000 1.162 293 H CA -0.220 55.582 56.048 -0.410 0.000 1.181 293 H CB 2.267 31.684 29.762 -0.576 0.000 1.693 293 H HN -0.347 nan 8.280 nan 0.000 0.538 294 T N 2.191 116.717 114.554 -0.047 0.000 2.925 294 T HA 0.538 4.888 4.350 -0.000 0.000 0.285 294 T C -0.120 174.536 174.700 -0.073 0.000 1.021 294 T CA -0.613 61.451 62.100 -0.061 0.000 1.042 294 T CB 0.673 69.517 68.868 -0.040 0.000 1.037 294 T HN 0.297 nan 8.240 nan 0.000 0.481 295 I N 3.334 123.845 120.570 -0.098 0.000 2.436 295 I HA 0.331 4.500 4.170 -0.000 0.000 0.289 295 I C -2.392 173.654 176.117 -0.119 0.000 1.010 295 I CA -2.688 58.545 61.300 -0.111 0.000 1.098 295 I CB 2.331 40.254 38.000 -0.128 0.000 1.266 295 I HN 0.343 nan 8.210 nan 0.000 0.434 296 P HA 0.163 nan 4.420 nan 0.000 0.264 296 P C -0.809 176.429 177.300 -0.103 0.000 1.193 296 P CA -0.080 62.977 63.100 -0.072 0.000 0.763 296 P CB 0.512 32.186 31.700 -0.043 0.000 0.810 297 R N 1.018 121.453 120.500 -0.109 0.000 2.922 297 R HA 0.747 5.087 4.340 -0.000 0.000 0.256 297 R C 0.132 176.448 176.300 0.026 0.000 1.138 297 R CA -0.532 55.508 56.100 -0.099 0.000 0.995 297 R CB 1.292 31.382 30.300 -0.350 0.000 1.226 297 R HN 0.489 nan 8.270 nan 0.000 0.481 298 T N -2.843 111.760 114.554 0.083 0.000 2.831 298 T HA 0.263 4.613 4.350 -0.000 0.000 0.287 298 T C 0.853 175.602 174.700 0.081 0.000 1.070 298 T CA -0.785 61.354 62.100 0.065 0.000 1.010 298 T CB 0.881 69.757 68.868 0.013 0.000 1.264 298 T HN 0.310 nan 8.240 nan 0.000 0.532 299 L N 1.261 122.439 121.223 -0.074 0.000 2.127 299 L HA 0.175 4.515 4.340 -0.000 0.000 0.211 299 L C 2.668 179.452 176.870 -0.142 0.000 1.089 299 L CA 2.473 57.148 54.840 -0.274 0.000 0.757 299 L CB -1.472 40.296 42.059 -0.484 0.000 0.899 299 L HN 0.899 nan 8.230 nan 0.000 0.434 300 A N -0.578 122.204 122.820 -0.062 0.000 1.908 300 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 300 A C 2.015 179.603 177.584 0.006 0.000 1.181 300 A CA 1.958 53.975 52.037 -0.033 0.000 0.627 300 A CB -0.824 18.169 19.000 -0.013 0.000 0.818 300 A HN 0.576 nan 8.150 nan 0.000 0.445 301 D N -1.187 119.261 120.400 0.081 0.000 2.117 301 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 301 D C 1.689 178.084 176.300 0.159 0.000 0.987 301 D CA 1.333 55.425 54.000 0.154 0.000 0.829 301 D CB -0.434 40.514 40.800 0.247 0.000 0.961 301 D HN 0.496 nan 8.370 nan 0.000 0.460 302 F N 2.776 122.686 119.950 -0.067 0.000 2.046 302 F HA -0.240 4.287 4.527 -0.000 0.000 0.297 302 F C 2.599 178.138 175.800 -0.435 0.000 1.123 302 F CA 1.993 59.740 58.000 -0.421 0.000 1.199 302 F CB -0.059 38.617 39.000 -0.540 0.000 0.972 302 F HN -0.144 nan 8.300 nan 0.000 0.474 303 R N 0.225 120.585 120.500 -0.234 0.000 2.092 303 R HA -0.166 4.173 4.340 -0.000 0.000 0.231 303 R C 1.990 178.180 176.300 -0.184 0.000 1.119 303 R CA 1.755 57.650 56.100 -0.342 0.000 0.970 303 R CB -1.147 28.953 30.300 -0.334 0.000 0.864 303 R HN 0.417 nan 8.270 nan 0.000 0.440 304 Q N 0.612 120.345 119.800 -0.113 0.000 2.124 304 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 304 Q C 1.923 177.861 176.000 -0.104 0.000 0.977 304 Q CA 2.270 58.032 55.803 -0.068 0.000 0.850 304 Q CB 0.001 28.721 28.738 -0.031 0.000 0.901 304 Q HN 0.432 nan 8.270 nan 0.000 0.429 305 T N 1.003 115.468 114.554 -0.148 0.000 2.737 305 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 305 T C 1.814 176.359 174.700 -0.258 0.000 1.038 305 T CA 0.885 62.877 62.100 -0.179 0.000 1.144 305 T CB -0.154 68.599 68.868 -0.192 0.000 0.866 305 T HN 0.204 nan 8.240 nan 0.000 0.434 306 I N 1.130 121.480 120.570 -0.365 0.000 2.264 306 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 306 I C 2.486 178.426 176.117 -0.295 0.000 1.111 306 I CA 1.208 62.276 61.300 -0.386 0.000 1.382 306 I CB -0.292 37.420 38.000 -0.480 0.000 1.060 306 I HN 0.164 nan 8.210 nan 0.000 0.418 307 D N 1.108 121.413 120.400 -0.159 0.000 2.097 307 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 307 D C 2.176 178.427 176.300 -0.082 0.000 0.989 307 D CA 1.429 55.406 54.000 -0.038 0.000 0.827 307 D CB 0.052 40.873 40.800 0.036 0.000 0.966 307 D HN 0.180 nan 8.370 nan 0.000 0.456 308 K N -0.284 120.059 120.400 -0.096 0.000 2.097 308 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 308 K C 2.152 178.681 176.600 -0.120 0.000 1.049 308 K CA 0.782 57.015 56.287 -0.089 0.000 0.933 308 K CB -0.035 32.416 32.500 -0.083 0.000 0.717 308 K HN 0.049 nan 8.250 nan 0.000 0.442 309 V N 1.454 121.264 119.914 -0.173 0.000 2.358 309 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 309 V C 1.914 177.886 176.094 -0.203 0.000 1.047 309 V CA 2.036 64.218 62.300 -0.196 0.000 1.035 309 V CB -0.415 31.257 31.823 -0.253 0.000 0.658 309 V HN 0.352 nan 8.190 nan 0.000 0.452 310 D N 0.376 120.632 120.400 -0.241 0.000 2.144 310 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 310 D C 2.093 178.313 176.300 -0.134 0.000 0.984 310 D CA 1.348 55.200 54.000 -0.248 0.000 0.834 310 D CB -0.099 40.496 40.800 -0.341 0.000 0.955 310 D HN 0.367 nan 8.370 nan 0.000 0.465 311 A N 0.323 123.090 122.820 -0.087 0.000 1.972 311 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 311 A C 2.104 179.663 177.584 -0.041 0.000 1.169 311 A CA 0.845 52.856 52.037 -0.042 0.000 0.635 311 A CB -0.570 18.413 19.000 -0.028 0.000 0.810 311 A HN 0.327 nan 8.150 nan 0.000 0.446 312 I N -0.051 120.483 120.570 -0.060 0.000 2.493 312 I HA -0.186 3.984 4.170 -0.000 0.000 0.254 312 I C 2.742 178.845 176.117 -0.023 0.000 1.160 312 I CA 1.186 62.462 61.300 -0.040 0.000 1.445 312 I CB -1.504 36.464 38.000 -0.053 0.000 1.086 312 I HN 0.363 nan 8.210 nan 0.000 0.433 313 A N 0.465 123.254 122.820 -0.051 0.000 2.067 313 A HA 0.171 4.491 4.320 -0.000 0.000 0.219 313 A C 1.820 179.430 177.584 0.043 0.000 1.158 313 A CA 1.075 53.103 52.037 -0.015 0.000 0.661 313 A CB -0.906 18.038 19.000 -0.093 0.000 0.801 313 A HN 0.483 nan 8.150 nan 0.000 0.452 314 G N -1.721 107.091 108.800 0.021 0.000 2.574 314 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.295 314 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.295 314 G C 0.815 175.719 174.900 0.007 0.000 1.300 314 G CA 1.430 46.547 45.100 0.028 0.000 0.944 314 G HN 1.314 nan 8.290 nan 0.000 0.551 315 E N -2.302 117.855 120.200 -0.072 0.000 2.340 315 E HA 0.327 4.677 4.350 -0.000 0.000 0.194 315 E C 1.963 178.344 176.600 -0.366 0.000 0.996 315 E CA 1.681 57.916 56.400 -0.276 0.000 0.869 315 E CB -0.061 29.330 29.700 -0.516 0.000 0.835 315 E HN 0.731 nan 8.360 nan 0.000 0.493 316 Y N -0.787 119.566 120.300 0.089 0.000 2.481 316 Y HA 0.466 5.015 4.550 -0.000 0.000 0.247 316 Y C 1.535 177.521 175.900 0.144 0.000 1.151 316 Y CA -0.343 57.815 58.100 0.097 0.000 1.238 316 Y CB 1.158 39.654 38.460 0.060 0.000 1.179 316 Y HN 0.324 nan 8.280 nan 0.000 0.524 317 G N -1.002 107.962 108.800 0.274 0.000 2.601 317 G HA2 0.409 4.369 3.960 -0.000 0.000 0.317 317 G HA3 0.409 4.369 3.960 -0.000 0.000 0.317 317 G C -1.691 173.448 174.900 0.398 0.000 1.246 317 G CA -0.522 44.740 45.100 0.271 0.000 1.012 317 G HN 0.177 nan 8.290 nan 0.000 0.494 318 W N 0.472 121.826 121.300 0.089 0.000 3.425 318 W HA 0.377 5.036 4.660 -0.000 0.000 0.318 318 W C -1.506 175.023 176.519 0.017 0.000 1.201 318 W CA -0.682 56.719 57.345 0.093 0.000 1.212 318 W CB 2.157 31.770 29.460 0.256 0.000 1.355 318 W HN 0.388 nan 8.180 nan 0.000 0.515 319 N N 1.918 120.211 118.700 -0.679 0.000 2.430 319 N HA 0.380 5.120 4.740 -0.000 0.000 0.298 319 N C -0.014 175.209 175.510 -0.477 0.000 1.130 319 N CA 0.033 52.787 53.050 -0.493 0.000 0.894 319 N CB 2.143 40.353 38.487 -0.462 0.000 1.209 319 N HN 0.310 nan 8.380 nan 0.000 0.503 320 T N -2.022 112.331 114.554 -0.335 0.000 2.912 320 T HA 0.647 4.996 4.350 -0.000 0.000 0.280 320 T C -0.532 174.155 174.700 -0.022 0.000 0.989 320 T CA -0.530 61.463 62.100 -0.178 0.000 0.995 320 T CB 0.952 69.412 68.868 -0.680 0.000 1.077 320 T HN 0.318 nan 8.240 nan 0.000 0.531 321 F N 2.151 122.149 119.950 0.080 0.000 2.569 321 F HA 0.692 5.219 4.527 -0.000 0.000 0.312 321 F C -1.842 174.137 175.800 0.297 0.000 1.109 321 F CA -1.696 56.312 58.000 0.013 0.000 0.919 321 F CB 1.701 40.663 39.000 -0.063 0.000 1.211 321 F HN 0.818 nan 8.300 nan 0.000 0.446 322 F N 4.288 123.767 119.950 -0.785 0.000 2.678 322 F HA 0.575 5.102 4.527 -0.000 0.000 0.308 322 F C -1.506 174.023 175.800 -0.451 0.000 1.118 322 F CA -1.111 56.734 58.000 -0.258 0.000 0.959 322 F CB 1.234 40.297 39.000 0.106 0.000 1.305 322 F HN 0.349 nan 8.300 nan 0.000 0.443 323 L N 1.433 122.729 121.223 0.122 0.000 2.858 323 L HA 0.597 4.937 4.340 -0.000 0.000 0.251 323 L C 0.515 177.717 176.870 0.553 0.000 1.149 323 L CA 0.243 55.212 54.840 0.215 0.000 0.955 323 L CB 0.877 43.099 42.059 0.271 0.000 1.289 323 L HN 0.979 nan 8.230 nan 0.000 0.542 324 G N 0.110 109.246 108.800 0.559 0.000 2.704 324 G HA2 0.528 4.488 3.960 -0.000 0.000 0.293 324 G HA3 0.528 4.488 3.960 -0.000 0.000 0.293 324 G C -1.782 173.243 174.900 0.208 0.000 1.421 324 G CA -0.267 45.070 45.100 0.396 0.000 0.870 324 G HN 0.060 nan 8.290 nan 0.000 0.492 325 N N -1.986 116.544 118.700 -0.283 0.000 3.339 325 N HA 0.143 4.883 4.740 -0.000 0.000 0.275 325 N C 0.506 175.363 175.510 -1.089 0.000 1.514 325 N CA -0.369 52.298 53.050 -0.638 0.000 0.879 325 N CB 0.209 38.581 38.487 -0.191 0.000 1.557 325 N HN 0.604 nan 8.380 nan 0.000 0.524 326 H N -1.713 116.854 119.070 -0.839 0.000 2.556 326 H HA 0.244 4.800 4.556 -0.000 0.000 0.268 326 H C -0.813 174.317 175.328 -0.330 0.000 0.996 326 H CA 0.645 56.340 56.048 -0.588 0.000 1.157 326 H CB -0.223 29.372 29.762 -0.278 0.000 1.355 326 H HN 0.507 nan 8.280 nan 0.000 0.597 327 D N 0.212 120.209 120.400 -0.672 0.000 2.479 327 D HA 0.177 4.817 4.640 -0.000 0.000 0.218 327 D C -0.188 175.975 176.300 -0.229 0.000 1.177 327 D CA -0.083 53.630 54.000 -0.477 0.000 0.830 327 D CB 0.606 41.049 40.800 -0.595 0.000 1.014 327 D HN 0.308 nan 8.370 nan 0.000 0.503 328 N N 0.654 119.244 118.700 -0.183 0.000 2.647 328 N HA 0.292 5.032 4.740 -0.000 0.000 0.266 328 N C -2.771 172.702 175.510 -0.061 0.000 1.373 328 N CA -1.111 51.895 53.050 -0.073 0.000 0.807 328 N CB 3.061 41.572 38.487 0.040 0.000 1.513 328 N HN -0.199 nan 8.380 nan 0.000 0.505 329 P HA 0.110 nan 4.420 nan 0.000 0.272 329 P C -0.339 177.003 177.300 0.069 0.000 1.240 329 P CA -0.258 62.838 63.100 -0.007 0.000 0.791 329 P CB 0.840 32.488 31.700 -0.087 0.000 0.978 330 R N 0.851 121.422 120.500 0.118 0.000 2.585 330 R HA 0.083 4.423 4.340 -0.000 0.000 0.275 330 R C 1.695 178.137 176.300 0.237 0.000 1.018 330 R CA 0.337 56.544 56.100 0.177 0.000 1.072 330 R CB -0.245 30.150 30.300 0.158 0.000 0.953 330 R HN 0.573 nan 8.270 nan 0.000 0.419 331 A N 3.781 126.790 122.820 0.316 0.000 1.884 331 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 331 A C 2.092 179.883 177.584 0.344 0.000 1.197 331 A CA 2.124 54.419 52.037 0.430 0.000 0.637 331 A CB -0.609 18.669 19.000 0.464 0.000 0.827 331 A HN 0.546 nan 8.150 nan 0.000 0.450 332 V N -0.279 119.774 119.914 0.232 0.000 2.490 332 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 332 V C 2.584 178.738 176.094 0.101 0.000 1.061 332 V CA 2.718 65.094 62.300 0.128 0.000 1.064 332 V CB -0.396 31.466 31.823 0.065 0.000 0.670 332 V HN 0.584 nan 8.190 nan 0.000 0.461 333 S N -1.480 114.295 115.700 0.124 0.000 2.387 333 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 333 S C 1.794 176.482 174.600 0.147 0.000 1.026 333 S CA 1.472 59.739 58.200 0.111 0.000 0.972 333 S CB -0.438 62.824 63.200 0.103 0.000 0.814 333 S HN 0.877 nan 8.310 nan 0.000 0.477 334 H N -0.798 118.275 119.070 0.005 0.000 2.343 334 H HA 0.042 4.598 4.556 -0.000 0.000 0.303 334 H C 1.079 176.318 175.328 -0.149 0.000 1.068 334 H CA 1.285 57.245 56.048 -0.145 0.000 1.359 334 H CB 0.056 29.618 29.762 -0.334 0.000 1.402 334 H HN 0.404 nan 8.280 nan 0.000 0.515 335 F N -0.060 119.949 119.950 0.098 0.000 2.717 335 F HA 0.276 4.803 4.527 -0.000 0.000 0.297 335 F C 1.548 177.429 175.800 0.135 0.000 1.113 335 F CA 0.392 58.432 58.000 0.068 0.000 1.319 335 F CB 0.559 39.606 39.000 0.078 0.000 1.097 335 F HN 0.127 nan 8.300 nan 0.000 0.595 336 G N -1.262 107.653 108.800 0.193 0.000 3.039 336 G HA2 0.283 4.243 3.960 -0.000 0.000 0.159 336 G HA3 0.283 4.243 3.960 -0.000 0.000 0.159 336 G C -1.426 173.440 174.900 -0.055 0.000 1.284 336 G CA -0.157 44.876 45.100 -0.112 0.000 0.996 336 G HN -0.058 nan 8.290 nan 0.000 0.592 337 D N 0.021 120.260 120.400 -0.268 0.000 2.473 337 D HA 0.210 4.850 4.640 -0.000 0.000 0.253 337 D C -0.336 175.948 176.300 -0.026 0.000 1.233 337 D CA -0.476 53.498 54.000 -0.044 0.000 0.908 337 D CB 1.524 42.336 40.800 0.019 0.000 1.170 337 D HN 0.287 nan 8.370 nan 0.000 0.558 338 D N 2.491 122.909 120.400 0.030 0.000 2.328 338 D HA -0.016 4.624 4.640 -0.000 0.000 0.226 338 D C 0.337 176.660 176.300 0.038 0.000 1.066 338 D CA -0.161 53.853 54.000 0.023 0.000 0.861 338 D CB -0.014 40.802 40.800 0.027 0.000 0.912 338 D HN 0.171 nan 8.370 nan 0.000 0.521 339 R N 0.748 121.304 120.500 0.092 0.000 2.679 339 R HA 0.122 4.461 4.340 -0.000 0.000 0.268 339 R C -1.468 174.844 176.300 0.019 0.000 1.044 339 R CA -1.092 55.056 56.100 0.080 0.000 1.105 339 R CB 0.155 30.557 30.300 0.169 0.000 0.989 339 R HN -0.029 nan 8.270 nan 0.000 0.447 340 P HA -0.285 nan 4.420 nan 0.000 0.218 340 P C 1.007 178.221 177.300 -0.144 0.000 1.154 340 P CA 1.418 64.470 63.100 -0.080 0.000 0.872 340 P CB 0.133 31.783 31.700 -0.084 0.000 0.790 341 Q N -2.047 117.600 119.800 -0.254 0.000 2.435 341 Q HA -0.105 4.234 4.340 -0.000 0.000 0.207 341 Q C 1.072 176.700 176.000 -0.620 0.000 0.956 341 Q CA 1.209 56.713 55.803 -0.498 0.000 0.917 341 Q CB -0.820 27.496 28.738 -0.703 0.000 0.997 341 Q HN 0.444 nan 8.270 nan 0.000 0.497 342 W N 0.288 121.555 121.300 -0.056 0.000 2.725 342 W HA 0.396 5.056 4.660 -0.000 0.000 0.336 342 W C 2.166 178.539 176.519 -0.243 0.000 1.012 342 W CA -0.744 56.525 57.345 -0.126 0.000 1.566 342 W CB 0.616 30.015 29.460 -0.101 0.000 1.068 342 W HN 0.012 nan 8.180 nan 0.000 0.546 343 R N 1.704 122.211 120.500 0.012 0.000 2.080 343 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 343 R C 1.489 177.742 176.300 -0.078 0.000 1.137 343 R CA 2.322 58.391 56.100 -0.051 0.000 0.943 343 R CB -0.140 30.142 30.300 -0.031 0.000 0.846 343 R HN 0.223 nan 8.270 nan 0.000 0.431 344 E N -0.308 119.861 120.200 -0.052 0.000 2.072 344 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 344 E C 1.980 178.531 176.600 -0.082 0.000 0.985 344 E CA 1.161 57.535 56.400 -0.043 0.000 0.801 344 E CB -0.118 29.565 29.700 -0.028 0.000 0.750 344 E HN 0.484 nan 8.360 nan 0.000 0.452 345 A N 1.320 124.100 122.820 -0.067 0.000 1.877 345 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 345 A C 2.342 179.805 177.584 -0.202 0.000 1.186 345 A CA 2.036 54.039 52.037 -0.058 0.000 0.620 345 A CB -0.691 18.402 19.000 0.154 0.000 0.822 345 A HN 0.338 nan 8.150 nan 0.000 0.443 346 S N 0.006 115.400 115.700 -0.510 0.000 2.387 346 S HA 0.113 4.582 4.470 -0.000 0.000 0.226 346 S C 2.081 176.406 174.600 -0.458 0.000 1.026 346 S CA 1.213 58.813 58.200 -1.000 0.000 0.972 346 S CB -0.597 61.513 63.200 -1.816 0.000 0.814 346 S HN 0.870 nan 8.310 nan 0.000 0.477 347 A N 2.257 124.939 122.820 -0.230 0.000 1.933 347 A HA -0.013 4.306 4.320 -0.000 0.000 0.218 347 A C 2.253 179.851 177.584 0.023 0.000 1.175 347 A CA 1.485 53.511 52.037 -0.020 0.000 0.628 347 A CB -0.560 18.484 19.000 0.073 0.000 0.814 347 A HN 0.595 nan 8.150 nan 0.000 0.444 348 K N -0.272 120.082 120.400 -0.076 0.000 2.057 348 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 348 K C 2.300 178.854 176.600 -0.076 0.000 1.050 348 K CA 1.043 57.234 56.287 -0.160 0.000 0.935 348 K CB -0.310 31.824 32.500 -0.610 0.000 0.715 348 K HN 0.433 nan 8.250 nan 0.000 0.439 349 A N 1.430 124.202 122.820 -0.080 0.000 1.902 349 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 349 A C 2.078 179.688 177.584 0.043 0.000 1.181 349 A CA 1.277 53.320 52.037 0.010 0.000 0.623 349 A CB -0.627 18.430 19.000 0.095 0.000 0.818 349 A HN 0.166 nan 8.150 nan 0.000 0.443 350 L N -0.974 120.263 121.223 0.024 0.000 2.201 350 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 350 L C 2.991 179.959 176.870 0.163 0.000 1.105 350 L CA 0.757 55.679 54.840 0.136 0.000 0.775 350 L CB -0.502 41.660 42.059 0.171 0.000 0.913 350 L HN 0.451 nan 8.230 nan 0.000 0.440 351 A N -0.210 122.634 122.820 0.039 0.000 1.898 351 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 351 A C 2.362 179.908 177.584 -0.064 0.000 1.181 351 A CA 2.083 53.985 52.037 -0.225 0.000 0.620 351 A CB -0.770 17.709 19.000 -0.869 0.000 0.819 351 A HN 0.333 nan 8.150 nan 0.000 0.442 352 T N -0.280 114.320 114.554 0.077 0.000 2.788 352 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 352 T C 1.867 176.623 174.700 0.093 0.000 1.044 352 T CA 1.561 63.705 62.100 0.074 0.000 1.139 352 T CB -0.371 68.579 68.868 0.136 0.000 0.867 352 T HN 0.154 nan 8.240 nan 0.000 0.454 353 V N 1.538 121.561 119.914 0.180 0.000 2.270 353 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 353 V C 2.809 178.959 176.094 0.093 0.000 1.043 353 V CA 2.073 64.525 62.300 0.255 0.000 1.014 353 V CB -1.184 30.910 31.823 0.452 0.000 0.645 353 V HN 0.505 nan 8.190 nan 0.000 0.447 354 T N 0.592 115.269 114.554 0.204 0.000 2.699 354 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 354 T C 1.614 176.411 174.700 0.162 0.000 1.036 354 T CA 1.574 63.854 62.100 0.301 0.000 1.147 354 T CB -0.318 68.823 68.868 0.455 0.000 0.862 354 T HN 0.305 nan 8.240 nan 0.000 0.446 355 L N 1.377 122.662 121.223 0.103 0.000 2.612 355 L HA 0.139 4.479 4.340 -0.000 0.000 0.230 355 L C 1.795 178.680 176.870 0.026 0.000 1.140 355 L CA 0.637 55.522 54.840 0.074 0.000 0.896 355 L CB -0.241 41.834 42.059 0.028 0.000 1.065 355 L HN 0.377 nan 8.230 nan 0.000 0.447 356 T N -5.643 108.919 114.554 0.013 0.000 3.170 356 T HA 0.203 4.553 4.350 -0.000 0.000 0.288 356 T C 0.631 175.371 174.700 0.066 0.000 0.992 356 T CA -0.505 61.624 62.100 0.050 0.000 0.909 356 T CB 0.313 69.218 68.868 0.061 0.000 1.133 356 T HN -0.082 nan 8.240 nan 0.000 0.530 357 Q N 1.943 121.643 119.800 -0.167 0.000 2.312 357 Q HA 0.336 4.676 4.340 -0.000 0.000 0.236 357 Q C -0.051 175.812 176.000 -0.229 0.000 0.965 357 Q CA -0.342 55.214 55.803 -0.412 0.000 0.894 357 Q CB 1.502 29.589 28.738 -1.086 0.000 1.225 357 Q HN 0.446 nan 8.270 nan 0.000 0.478 358 R N 0.150 120.470 120.500 -0.300 0.000 2.248 358 R HA 0.440 4.780 4.340 -0.000 0.000 0.328 358 R C -0.131 175.912 176.300 -0.428 0.000 1.067 358 R CA 0.663 56.623 56.100 -0.232 0.000 0.924 358 R CB -0.189 29.984 30.300 -0.212 0.000 1.013 358 R HN 0.796 nan 8.270 nan 0.000 0.454 359 G N 1.538 110.117 108.800 -0.369 0.000 2.359 359 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.303 359 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.303 359 G C -1.291 173.722 174.900 0.188 0.000 1.293 359 G CA -0.941 43.831 45.100 -0.546 0.000 0.964 359 G HN 0.409 nan 8.290 nan 0.000 0.531 360 T N 3.661 118.425 114.554 0.351 0.000 2.738 360 T HA 0.615 4.965 4.350 -0.000 0.000 0.298 360 T C -2.304 172.683 174.700 0.479 0.000 0.962 360 T CA -0.663 61.744 62.100 0.513 0.000 0.972 360 T CB 1.684 70.917 68.868 0.609 0.000 0.928 360 T HN 0.498 nan 8.240 nan 0.000 0.474 361 P HA 0.399 nan 4.420 nan 0.000 0.284 361 P C -1.097 176.516 177.300 0.522 0.000 1.253 361 P CA -0.630 62.790 63.100 0.532 0.000 0.800 361 P CB 0.641 32.604 31.700 0.438 0.000 0.961 362 F N 2.355 122.591 119.950 0.478 0.000 2.403 362 F HA 0.418 4.944 4.527 -0.000 0.000 0.355 362 F C 0.674 176.755 175.800 0.468 0.000 1.119 362 F CA -0.682 57.628 58.000 0.516 0.000 1.007 362 F CB 0.953 40.290 39.000 0.560 0.000 1.194 362 F HN 0.095 nan 8.300 nan 0.000 0.443 363 I N 4.641 125.494 120.570 0.470 0.000 2.325 363 I HA 0.127 4.296 4.170 -0.000 0.000 0.291 363 I C -0.363 175.810 176.117 0.094 0.000 1.019 363 I CA -0.590 60.906 61.300 0.327 0.000 1.302 363 I CB 0.699 38.860 38.000 0.268 0.000 1.401 363 I HN 0.383 nan 8.210 nan 0.000 0.485 364 F N 6.882 126.852 119.950 0.033 0.000 2.410 364 F HA 0.203 4.730 4.527 -0.000 0.000 0.348 364 F C 0.699 176.362 175.800 -0.229 0.000 1.106 364 F CA -0.817 57.134 58.000 -0.082 0.000 1.163 364 F CB 0.714 39.764 39.000 0.083 0.000 1.129 364 F HN 0.517 nan 8.300 nan 0.000 0.516 365 Q N 4.761 123.832 119.800 -1.214 0.000 2.618 365 Q HA 0.217 4.557 4.340 -0.000 0.000 0.344 365 Q C 0.831 176.731 176.000 -0.168 0.000 1.073 365 Q CA 0.755 56.198 55.803 -0.600 0.000 1.105 365 Q CB -0.237 28.333 28.738 -0.280 0.000 1.028 365 Q HN 1.208 nan 8.270 nan 0.000 0.397 366 G N 3.161 112.095 108.800 0.223 0.000 2.258 366 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.233 366 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.233 366 G C 0.408 175.289 174.900 -0.033 0.000 1.006 366 G CA 0.174 45.230 45.100 -0.073 0.000 0.620 366 G HN 0.689 nan 8.290 nan 0.000 0.511 367 D N 1.289 121.708 120.400 0.032 0.000 2.264 367 D HA -0.008 4.631 4.640 -0.000 0.000 0.208 367 D C 2.414 178.654 176.300 -0.099 0.000 0.966 367 D CA 1.238 55.283 54.000 0.075 0.000 0.864 367 D CB -0.109 40.819 40.800 0.214 0.000 0.933 367 D HN 0.754 nan 8.370 nan 0.000 0.499 368 E N 0.807 120.834 120.200 -0.288 0.000 2.478 368 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 368 E C 1.617 178.222 176.600 0.008 0.000 1.046 368 E CA 0.386 56.454 56.400 -0.552 0.000 0.870 368 E CB -0.260 29.256 29.700 -0.307 0.000 0.818 368 E HN 0.344 nan 8.360 nan 0.000 0.527 369 L N -0.513 120.729 121.223 0.033 0.000 2.638 369 L HA 0.334 4.674 4.340 -0.000 0.000 0.232 369 L C 1.265 178.163 176.870 0.046 0.000 1.099 369 L CA 0.254 55.122 54.840 0.046 0.000 0.883 369 L CB 0.212 42.192 42.059 -0.131 0.000 1.136 369 L HN 0.277 nan 8.230 nan 0.000 0.492 370 G N 0.974 109.814 108.800 0.068 0.000 2.149 370 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.235 370 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.235 370 G C 0.218 175.134 174.900 0.027 0.000 1.018 370 G CA -0.173 44.973 45.100 0.077 0.000 0.728 370 G HN 0.177 nan 8.290 nan 0.000 0.508 371 M N 0.981 120.578 119.600 -0.005 0.000 2.250 371 M HA 0.392 4.872 4.480 -0.000 0.000 0.325 371 M C 1.390 177.709 176.300 0.032 0.000 1.084 371 M CA 1.430 56.715 55.300 -0.025 0.000 1.161 371 M CB 0.462 33.018 32.600 -0.073 0.000 1.481 371 M HN 0.578 nan 8.290 nan 0.000 0.449 372 T N -0.946 113.618 114.554 0.017 0.000 2.905 372 T HA 0.464 4.814 4.350 -0.000 0.000 0.283 372 T C 0.037 174.765 174.700 0.046 0.000 1.031 372 T CA -1.222 60.900 62.100 0.036 0.000 1.002 372 T CB 0.846 69.717 68.868 0.004 0.000 1.200 372 T HN 0.536 nan 8.240 nan 0.000 0.560 373 N N 0.130 118.864 118.700 0.057 0.000 2.340 373 N HA 0.189 4.928 4.740 -0.000 0.000 0.236 373 N C -1.100 174.409 175.510 -0.003 0.000 1.296 373 N CA -0.130 52.967 53.050 0.079 0.000 0.896 373 N CB -0.148 38.401 38.487 0.103 0.000 1.127 373 N HN 0.702 nan 8.380 nan 0.000 0.442 374 Y N 1.620 121.802 120.300 -0.196 0.000 2.361 374 Y HA 0.362 4.911 4.550 -0.000 0.000 0.332 374 Y C -1.969 173.594 175.900 -0.562 0.000 1.101 374 Y CA -2.187 55.619 58.100 -0.490 0.000 1.137 374 Y CB 1.390 39.319 38.460 -0.885 0.000 1.207 374 Y HN 0.433 nan 8.280 nan 0.000 0.463 375 P HA 0.096 nan 4.420 nan 0.000 0.238 375 P C -1.088 175.863 177.300 -0.581 0.000 1.794 375 P CA 0.155 62.852 63.100 -0.670 0.000 1.088 375 P CB -0.897 30.480 31.700 -0.538 0.000 1.923 376 F N 2.188 122.077 119.950 -0.102 0.000 2.572 376 F HA 0.062 4.589 4.527 -0.000 0.000 0.370 376 F C 1.857 177.656 175.800 -0.001 0.000 1.103 376 F CA 0.482 58.466 58.000 -0.027 0.000 1.286 376 F CB 0.502 39.365 39.000 -0.228 0.000 1.105 376 F HN 0.064 nan 8.300 nan 0.000 0.583 377 K N 0.340 120.852 120.400 0.186 0.000 2.350 377 K HA 0.133 4.453 4.320 -0.000 0.000 0.196 377 K C 0.530 177.224 176.600 0.158 0.000 1.084 377 K CA 0.687 57.051 56.287 0.129 0.000 0.967 377 K CB 0.350 32.889 32.500 0.065 0.000 0.950 377 K HN 0.768 nan 8.250 nan 0.000 0.512 378 T N -3.052 111.616 114.554 0.190 0.000 2.841 378 T HA 0.428 4.777 4.350 -0.000 0.000 0.296 378 T C 1.050 175.914 174.700 0.272 0.000 1.166 378 T CA -0.772 61.438 62.100 0.182 0.000 1.007 378 T CB 1.186 70.124 68.868 0.116 0.000 1.253 378 T HN -0.118 nan 8.240 nan 0.000 0.511 379 L N 0.278 121.636 121.223 0.225 0.000 2.265 379 L HA -0.069 4.271 4.340 -0.000 0.000 0.215 379 L C 2.455 179.476 176.870 0.251 0.000 1.117 379 L CA 1.027 56.022 54.840 0.257 0.000 0.782 379 L CB -0.465 41.626 42.059 0.054 0.000 0.914 379 L HN 0.669 nan 8.230 nan 0.000 0.441 380 Q N -0.525 119.359 119.800 0.139 0.000 2.436 380 Q HA -0.127 4.212 4.340 -0.000 0.000 0.209 380 Q C 1.404 177.461 176.000 0.096 0.000 0.965 380 Q CA 0.779 56.633 55.803 0.085 0.000 0.910 380 Q CB -0.150 28.611 28.738 0.039 0.000 0.980 380 Q HN 0.324 nan 8.270 nan 0.000 0.491 381 D N -0.840 119.632 120.400 0.120 0.000 2.363 381 D HA -0.030 4.609 4.640 -0.000 0.000 0.220 381 D C -0.539 175.711 176.300 -0.083 0.000 0.994 381 D CA 0.403 54.420 54.000 0.029 0.000 0.890 381 D CB 0.131 40.995 40.800 0.107 0.000 0.906 381 D HN 0.150 nan 8.370 nan 0.000 0.530 382 F N -0.012 119.951 119.950 0.021 0.000 2.399 382 F HA 0.177 4.703 4.527 -0.000 0.000 0.334 382 F C 1.507 177.281 175.800 -0.043 0.000 1.097 382 F CA -0.904 57.050 58.000 -0.076 0.000 1.076 382 F CB 1.598 40.466 39.000 -0.219 0.000 1.162 382 F HN -0.294 nan 8.300 nan 0.000 0.495 383 D N 0.123 120.615 120.400 0.154 0.000 2.324 383 D HA -0.088 4.551 4.640 -0.000 0.000 0.212 383 D C 0.198 176.575 176.300 0.128 0.000 0.984 383 D CA 0.141 54.238 54.000 0.162 0.000 0.885 383 D CB 0.073 41.053 40.800 0.301 0.000 0.996 383 D HN 0.412 nan 8.370 nan 0.000 0.505 384 D N 0.845 121.315 120.400 0.118 0.000 2.581 384 D HA -0.123 4.517 4.640 -0.000 0.000 0.238 384 D C 1.433 177.635 176.300 -0.164 0.000 1.145 384 D CA 0.141 54.137 54.000 -0.007 0.000 0.866 384 D CB 0.370 41.160 40.800 -0.017 0.000 1.151 384 D HN 0.335 nan 8.370 nan 0.000 0.500 385 I N 3.296 123.708 120.570 -0.263 0.000 2.335 385 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 385 I C 1.927 177.686 176.117 -0.598 0.000 1.129 385 I CA 1.267 62.329 61.300 -0.398 0.000 1.402 385 I CB 0.056 37.772 38.000 -0.473 0.000 1.069 385 I HN 0.569 nan 8.210 nan 0.000 0.424 386 E N 0.130 119.875 120.200 -0.758 0.000 2.118 386 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 386 E C 2.145 178.261 176.600 -0.807 0.000 0.992 386 E CA 1.695 57.640 56.400 -0.759 0.000 0.804 386 E CB 0.097 29.480 29.700 -0.528 0.000 0.741 386 E HN 0.463 nan 8.360 nan 0.000 0.458 387 V N 1.202 120.801 119.914 -0.526 0.000 2.427 387 V HA -0.209 3.910 4.120 -0.000 0.000 0.248 387 V C 2.201 178.149 176.094 -0.243 0.000 1.051 387 V CA 1.698 63.760 62.300 -0.396 0.000 1.048 387 V CB -0.357 31.207 31.823 -0.431 0.000 0.666 387 V HN 0.206 nan 8.190 nan 0.000 0.456 388 K N 0.414 120.685 120.400 -0.215 0.000 2.097 388 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 388 K C 2.255 178.841 176.600 -0.023 0.000 1.049 388 K CA 1.402 57.629 56.287 -0.101 0.000 0.933 388 K CB -0.572 31.861 32.500 -0.112 0.000 0.717 388 K HN 0.558 nan 8.250 nan 0.000 0.442 389 G N 0.843 109.562 108.800 -0.135 0.000 2.422 389 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.218 389 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.218 389 G C 1.184 176.143 174.900 0.098 0.000 1.146 389 G CA 0.487 45.567 45.100 -0.033 0.000 0.769 389 G HN 0.107 nan 8.290 nan 0.000 0.547 390 F N -0.032 119.936 119.950 0.030 0.000 2.186 390 F HA 0.139 4.665 4.527 -0.000 0.000 0.299 390 F C 2.197 177.986 175.800 -0.018 0.000 1.090 390 F CA -0.240 57.743 58.000 -0.028 0.000 1.307 390 F CB -1.051 37.662 39.000 -0.478 0.000 1.019 390 F HN 0.165 nan 8.300 nan 0.000 0.489 391 F N 0.985 120.946 119.950 0.017 0.000 2.102 391 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 391 F C 2.687 178.495 175.800 0.014 0.000 1.105 391 F CA 2.052 60.036 58.000 -0.027 0.000 1.239 391 F CB -0.599 38.364 39.000 -0.062 0.000 0.991 391 F HN 0.033 nan 8.300 nan 0.000 0.474 392 Q N -0.018 119.901 119.800 0.198 0.000 2.050 392 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 392 Q C 1.607 177.595 176.000 -0.021 0.000 0.980 392 Q CA 2.160 58.023 55.803 0.099 0.000 0.840 392 Q CB -0.239 28.564 28.738 0.107 0.000 0.898 392 Q HN 0.340 nan 8.270 nan 0.000 0.424 393 D N -1.189 119.201 120.400 -0.017 0.000 2.234 393 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 393 D C 0.960 176.961 176.300 -0.499 0.000 0.962 393 D CA 1.029 54.885 54.000 -0.240 0.000 0.855 393 D CB 0.130 40.778 40.800 -0.254 0.000 0.951 393 D HN 0.417 nan 8.370 nan 0.000 0.500 394 Y N -0.899 119.388 120.300 -0.022 0.000 2.526 394 Y HA 0.124 4.674 4.550 -0.000 0.000 0.265 394 Y C 2.116 177.924 175.900 -0.154 0.000 1.092 394 Y CA -0.020 58.065 58.100 -0.025 0.000 1.277 394 Y CB 0.381 38.876 38.460 0.057 0.000 1.228 394 Y HN -0.213 nan 8.280 nan 0.000 0.507 395 V N -0.221 119.541 119.914 -0.253 0.000 2.492 395 V HA -0.093 4.027 4.120 -0.000 0.000 0.241 395 V C 1.688 177.537 176.094 -0.409 0.000 1.041 395 V CA 1.386 63.405 62.300 -0.469 0.000 1.057 395 V CB -0.291 30.879 31.823 -1.088 0.000 0.711 395 V HN 0.262 nan 8.190 nan 0.000 0.468 396 E N 1.079 121.025 120.200 -0.422 0.000 2.265 396 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 396 E C 2.050 178.582 176.600 -0.113 0.000 0.996 396 E CA 1.729 58.012 56.400 -0.195 0.000 0.832 396 E CB -0.191 29.459 29.700 -0.082 0.000 0.756 396 E HN 0.781 nan 8.360 nan 0.000 0.491 397 T N -2.947 111.535 114.554 -0.120 0.000 3.129 397 T HA 0.222 4.571 4.350 -0.000 0.000 0.251 397 T C 1.541 176.209 174.700 -0.055 0.000 1.117 397 T CA 0.358 62.408 62.100 -0.083 0.000 1.034 397 T CB 0.477 69.280 68.868 -0.109 0.000 0.968 397 T HN 0.257 nan 8.240 nan 0.000 0.526 398 G N 1.816 110.582 108.800 -0.057 0.000 2.162 398 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.260 398 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.260 398 G C 0.806 175.714 174.900 0.013 0.000 0.976 398 G CA 0.526 45.611 45.100 -0.025 0.000 0.655 398 G HN 0.566 nan 8.290 nan 0.000 0.533 399 K N -0.047 120.378 120.400 0.042 0.000 2.217 399 K HA 0.452 4.772 4.320 -0.000 0.000 0.202 399 K C 1.179 177.884 176.600 0.175 0.000 1.051 399 K CA 1.183 57.545 56.287 0.125 0.000 0.952 399 K CB 0.139 32.766 32.500 0.211 0.000 0.736 399 K HN 0.917 nan 8.250 nan 0.000 0.453 400 A N 0.475 123.386 122.820 0.152 0.000 2.606 400 A HA 0.398 4.718 4.320 -0.000 0.000 0.293 400 A C -0.513 177.102 177.584 0.052 0.000 1.082 400 A CA -0.893 51.241 52.037 0.162 0.000 0.685 400 A CB 1.073 20.277 19.000 0.341 0.000 1.284 400 A HN 0.110 nan 8.150 nan 0.000 0.408 401 T N -1.156 113.431 114.554 0.055 0.000 2.874 401 T HA 0.581 4.931 4.350 -0.000 0.000 0.281 401 T C 1.355 176.057 174.700 0.004 0.000 0.994 401 T CA 0.208 62.319 62.100 0.018 0.000 1.015 401 T CB 1.331 70.225 68.868 0.043 0.000 1.028 401 T HN 1.774 nan 8.240 nan 0.000 0.523 402 A N -0.060 122.774 122.820 0.023 0.000 1.972 402 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 402 A C 2.270 179.898 177.584 0.073 0.000 1.169 402 A CA 1.785 53.875 52.037 0.088 0.000 0.635 402 A CB -1.070 18.059 19.000 0.214 0.000 0.810 402 A HN 1.022 nan 8.150 nan 0.000 0.446 403 E N -0.271 119.972 120.200 0.072 0.000 2.072 403 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 403 E C 1.922 178.567 176.600 0.076 0.000 0.985 403 E CA 1.260 57.705 56.400 0.075 0.000 0.801 403 E CB -0.106 29.636 29.700 0.071 0.000 0.750 403 E HN 0.755 nan 8.360 nan 0.000 0.452 404 E N 0.236 120.487 120.200 0.086 0.000 2.110 404 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 404 E C 2.139 178.824 176.600 0.142 0.000 0.988 404 E CA 0.764 57.247 56.400 0.138 0.000 0.804 404 E CB -0.054 29.757 29.700 0.185 0.000 0.745 404 E HN 0.175 nan 8.360 nan 0.000 0.458 405 L N 1.029 122.244 121.223 -0.015 0.000 2.017 405 L HA -0.149 4.190 4.340 -0.000 0.000 0.208 405 L C 2.196 178.968 176.870 -0.164 0.000 1.073 405 L CA 1.339 56.005 54.840 -0.290 0.000 0.745 405 L CB -0.568 41.243 42.059 -0.414 0.000 0.894 405 L HN 0.140 nan 8.230 nan 0.000 0.432 406 L N -0.938 120.257 121.223 -0.045 0.000 1.989 406 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 406 L C 2.339 179.262 176.870 0.088 0.000 1.071 406 L CA 2.596 57.456 54.840 0.033 0.000 0.749 406 L CB -1.238 40.894 42.059 0.121 0.000 0.890 406 L HN 0.331 nan 8.230 nan 0.000 0.431 407 T N 0.314 114.924 114.554 0.093 0.000 2.665 407 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 407 T C 1.760 176.515 174.700 0.091 0.000 1.035 407 T CA 1.887 64.049 62.100 0.103 0.000 1.151 407 T CB -0.334 68.591 68.868 0.094 0.000 0.862 407 T HN 0.456 nan 8.240 nan 0.000 0.438 408 N N 0.299 119.047 118.700 0.079 0.000 2.220 408 N HA 0.013 4.752 4.740 -0.000 0.000 0.182 408 N C 1.939 177.459 175.510 0.017 0.000 1.023 408 N CA 0.612 53.684 53.050 0.037 0.000 0.856 408 N CB -0.484 37.982 38.487 -0.034 0.000 0.997 408 N HN 0.132 nan 8.380 nan 0.000 0.429 409 V N 2.036 121.939 119.914 -0.019 0.000 2.913 409 V HA -0.086 4.034 4.120 -0.000 0.000 0.260 409 V C 2.214 178.307 176.094 -0.001 0.000 1.098 409 V CA 1.323 63.568 62.300 -0.092 0.000 1.121 409 V CB -0.666 30.969 31.823 -0.314 0.000 0.714 409 V HN 0.240 nan 8.190 nan 0.000 0.487 410 A N -0.254 122.643 122.820 0.129 0.000 2.024 410 A HA -0.135 4.184 4.320 -0.000 0.000 0.220 410 A C 1.993 179.733 177.584 0.260 0.000 1.164 410 A CA 1.895 54.132 52.037 0.333 0.000 0.643 410 A CB -0.382 18.839 19.000 0.368 0.000 0.806 410 A HN 0.598 nan 8.150 nan 0.000 0.451 411 L N -0.831 120.475 121.223 0.138 0.000 2.446 411 L HA 0.013 4.352 4.340 -0.000 0.000 0.219 411 L C 2.303 179.190 176.870 0.029 0.000 1.116 411 L CA 1.337 56.230 54.840 0.088 0.000 0.844 411 L CB -0.211 41.875 42.059 0.046 0.000 0.970 411 L HN 0.574 nan 8.230 nan 0.000 0.457 412 T N -5.804 108.767 114.554 0.028 0.000 2.959 412 T HA 0.075 4.425 4.350 -0.000 0.000 0.254 412 T C 0.968 175.690 174.700 0.037 0.000 1.003 412 T CA -0.096 61.997 62.100 -0.011 0.000 0.950 412 T CB 0.142 69.003 68.868 -0.012 0.000 1.090 412 T HN 0.043 nan 8.240 nan 0.000 0.503 413 S N 1.346 117.094 115.700 0.081 0.000 2.558 413 S HA 0.091 4.561 4.470 -0.000 0.000 0.293 413 S C 1.565 176.215 174.600 0.083 0.000 1.292 413 S CA -0.492 57.760 58.200 0.088 0.000 1.063 413 S CB 0.412 63.686 63.200 0.122 0.000 0.831 413 S HN 0.472 nan 8.310 nan 0.000 0.499 414 R N 2.824 123.345 120.500 0.035 0.000 2.127 414 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 414 R C 1.099 177.425 176.300 0.044 0.000 1.134 414 R CA 1.613 57.703 56.100 -0.016 0.000 0.975 414 R CB -0.375 29.889 30.300 -0.059 0.000 0.865 414 R HN 0.644 nan 8.270 nan 0.000 0.447 415 D N 0.518 120.994 120.400 0.127 0.000 2.263 415 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 415 D C 1.361 177.809 176.300 0.247 0.000 0.971 415 D CA 0.695 54.804 54.000 0.180 0.000 0.867 415 D CB -0.300 40.620 40.800 0.199 0.000 0.929 415 D HN 0.213 nan 8.370 nan 0.000 0.492 416 N N 0.599 119.483 118.700 0.306 0.000 2.205 416 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 416 N C 1.499 177.095 175.510 0.143 0.000 1.015 416 N CA 0.987 54.203 53.050 0.276 0.000 0.862 416 N CB 0.067 38.704 38.487 0.249 0.000 0.986 416 N HN 0.141 nan 8.380 nan 0.000 0.429 417 A N 0.388 123.259 122.820 0.086 0.000 2.238 417 A HA 0.118 4.438 4.320 -0.000 0.000 0.210 417 A C 1.783 179.471 177.584 0.172 0.000 1.179 417 A CA 0.137 52.237 52.037 0.106 0.000 0.827 417 A CB 0.150 19.034 19.000 -0.194 0.000 0.856 417 A HN 0.169 nan 8.150 nan 0.000 0.488 418 R N 0.279 120.817 120.500 0.063 0.000 2.397 418 R HA 0.085 4.425 4.340 -0.000 0.000 0.241 418 R C 0.415 176.733 176.300 0.030 0.000 0.914 418 R CA 0.566 56.718 56.100 0.086 0.000 1.071 418 R CB 0.083 30.480 30.300 0.162 0.000 1.116 418 R HN 0.517 nan 8.270 nan 0.000 0.524 419 T N 0.082 114.577 114.554 -0.099 0.000 2.900 419 T HA 0.187 4.537 4.350 -0.000 0.000 0.307 419 T C -2.370 172.192 174.700 -0.229 0.000 1.065 419 T CA -1.651 60.279 62.100 -0.283 0.000 1.105 419 T CB 0.950 69.651 68.868 -0.277 0.000 0.979 419 T HN -0.191 nan 8.240 nan 0.000 0.544 420 P HA 0.107 nan 4.420 nan 0.000 0.265 420 P C -0.359 176.766 177.300 -0.292 0.000 1.187 420 P CA -0.380 62.356 63.100 -0.606 0.000 0.766 420 P CB 0.076 31.049 31.700 -1.211 0.000 0.820 421 F N 3.078 122.846 119.950 -0.302 0.000 2.608 421 F HA -0.018 4.509 4.527 -0.000 0.000 0.380 421 F C 0.699 176.230 175.800 -0.449 0.000 1.083 421 F CA 0.385 58.175 58.000 -0.349 0.000 1.266 421 F CB 0.269 39.020 39.000 -0.414 0.000 1.076 421 F HN 0.289 nan 8.300 nan 0.000 0.574 422 Q N 6.284 125.599 119.800 -0.808 0.000 2.441 422 Q HA 0.048 4.388 4.340 -0.000 0.000 0.234 422 Q C -0.093 175.629 176.000 -0.463 0.000 1.078 422 Q CA -0.112 55.420 55.803 -0.452 0.000 0.907 422 Q CB 0.452 29.009 28.738 -0.301 0.000 1.269 422 Q HN 0.898 nan 8.270 nan 0.000 0.502 423 W N 1.938 123.265 121.300 0.044 0.000 2.441 423 W HA -0.108 4.551 4.660 -0.000 0.000 0.302 423 W C 0.595 177.110 176.519 -0.006 0.000 1.191 423 W CA 0.816 58.194 57.345 0.056 0.000 1.327 423 W CB 0.460 29.929 29.460 0.015 0.000 1.128 423 W HN 0.638 nan 8.180 nan 0.000 0.522 424 D N -2.576 117.956 120.400 0.219 0.000 2.946 424 D HA 0.025 4.665 4.640 -0.000 0.000 0.337 424 D C -0.650 175.764 176.300 0.189 0.000 1.332 424 D CA -0.382 53.711 54.000 0.154 0.000 0.935 424 D CB -0.079 40.799 40.800 0.130 0.000 1.440 424 D HN -0.124 nan 8.370 nan 0.000 0.540 425 D N -0.884 119.626 120.400 0.184 0.000 2.615 425 D HA 0.194 4.834 4.640 -0.000 0.000 0.236 425 D C 0.109 176.571 176.300 0.271 0.000 1.233 425 D CA -0.350 53.831 54.000 0.301 0.000 0.829 425 D CB -0.397 40.500 40.800 0.162 0.000 1.024 425 D HN 0.415 nan 8.370 nan 0.000 0.490 426 S N -0.593 115.203 115.700 0.160 0.000 2.652 426 S HA 0.612 5.082 4.470 -0.000 0.000 0.267 426 S C 0.737 175.374 174.600 0.062 0.000 1.201 426 S CA -0.582 57.675 58.200 0.096 0.000 0.996 426 S CB 0.706 63.934 63.200 0.047 0.000 1.054 426 S HN 0.361 nan 8.310 nan 0.000 0.561 427 A N 1.300 124.136 122.820 0.027 0.000 2.566 427 A HA 0.230 4.550 4.320 -0.000 0.000 0.245 427 A C 0.738 178.256 177.584 -0.109 0.000 1.056 427 A CA 0.005 52.034 52.037 -0.012 0.000 0.757 427 A CB -1.236 17.765 19.000 0.001 0.000 0.979 427 A HN 0.930 nan 8.150 nan 0.000 0.508 428 N N 0.596 119.153 118.700 -0.239 0.000 2.727 428 N HA -0.266 4.473 4.740 -0.000 0.000 0.249 428 N C 0.673 175.972 175.510 -0.352 0.000 1.048 428 N CA 1.632 54.497 53.050 -0.309 0.000 0.714 428 N CB -1.456 37.003 38.487 -0.046 0.000 0.959 428 N HN 1.962 nan 8.380 nan 0.000 0.544 429 A N -1.860 120.529 122.820 -0.718 0.000 2.798 429 A HA -0.101 4.219 4.320 -0.000 0.000 0.282 429 A C 1.714 179.326 177.584 0.046 0.000 1.464 429 A CA 2.085 53.908 52.037 -0.356 0.000 0.844 429 A CB -1.813 16.987 19.000 -0.333 0.000 1.006 429 A HN 1.982 nan 8.150 nan 0.000 0.577 430 G N -3.128 105.702 108.800 0.049 0.000 2.168 430 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.263 430 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.263 430 G C 0.679 175.691 174.900 0.186 0.000 0.977 430 G CA 1.227 46.394 45.100 0.111 0.000 0.659 430 G HN 1.997 nan 8.290 nan 0.000 0.533 431 F N 1.121 121.150 119.950 0.132 0.000 2.234 431 F HA 0.427 4.954 4.527 -0.000 0.000 0.296 431 F C 1.106 176.934 175.800 0.046 0.000 1.089 431 F CA 2.027 60.140 58.000 0.187 0.000 1.343 431 F CB 0.418 39.525 39.000 0.178 0.000 1.040 431 F HN 0.328 nan 8.300 nan 0.000 0.498 432 T N -1.422 113.027 114.554 -0.176 0.000 2.853 432 T HA 0.298 4.647 4.350 -0.000 0.000 0.311 432 T C 0.549 175.183 174.700 -0.110 0.000 1.307 432 T CA 0.031 61.958 62.100 -0.288 0.000 1.019 432 T CB 1.341 70.028 68.868 -0.301 0.000 1.264 432 T HN 0.126 nan 8.240 nan 0.000 0.497 433 T N -0.155 114.332 114.554 -0.112 0.000 3.060 433 T HA 0.405 4.755 4.350 -0.000 0.000 0.249 433 T C 1.121 175.798 174.700 -0.039 0.000 1.079 433 T CA 0.545 62.606 62.100 -0.065 0.000 1.013 433 T CB 0.068 68.894 68.868 -0.069 0.000 0.975 433 T HN 0.693 nan 8.240 nan 0.000 0.518 434 G N 0.669 109.447 108.800 -0.038 0.000 2.849 434 G HA2 0.498 4.458 3.960 -0.000 0.000 0.174 434 G HA3 0.498 4.458 3.960 -0.000 0.000 0.174 434 G C -1.037 173.878 174.900 0.026 0.000 1.370 434 G CA -0.981 44.115 45.100 -0.006 0.000 1.040 434 G HN 0.388 nan 8.290 nan 0.000 0.582 435 K N 1.872 122.301 120.400 0.048 0.000 2.263 435 K HA 0.342 4.662 4.320 -0.000 0.000 0.272 435 K C -2.289 174.386 176.600 0.125 0.000 1.033 435 K CA -1.855 54.472 56.287 0.066 0.000 0.884 435 K CB 1.535 34.066 32.500 0.051 0.000 1.107 435 K HN 0.169 nan 8.250 nan 0.000 0.460 436 P HA -0.111 nan 4.420 nan 0.000 0.266 436 P C 0.767 178.157 177.300 0.151 0.000 1.195 436 P CA -0.135 63.115 63.100 0.250 0.000 0.768 436 P CB 0.292 32.065 31.700 0.122 0.000 0.838 437 W N 3.875 125.265 121.300 0.150 0.000 2.525 437 W HA 0.093 4.753 4.660 -0.000 0.000 0.259 437 W C -0.888 175.649 176.519 0.030 0.000 1.253 437 W CA 0.199 57.596 57.345 0.086 0.000 1.262 437 W CB -0.718 28.809 29.460 0.113 0.000 1.122 437 W HN 0.140 nan 8.180 nan 0.000 0.607 438 L N 1.604 122.271 121.223 -0.927 0.000 2.455 438 L HA 0.422 4.762 4.340 -0.000 0.000 0.264 438 L C -0.159 176.303 176.870 -0.680 0.000 0.968 438 L CA -1.315 52.927 54.840 -0.997 0.000 0.827 438 L CB 1.825 42.849 42.059 -1.725 0.000 1.317 438 L HN -0.244 nan 8.230 nan 0.000 0.407 439 K N 2.620 122.687 120.400 -0.555 0.000 2.485 439 K HA 0.249 4.569 4.320 -0.000 0.000 0.277 439 K C -0.639 175.715 176.600 -0.410 0.000 0.990 439 K CA -0.284 55.756 56.287 -0.411 0.000 0.994 439 K CB 0.629 32.942 32.500 -0.311 0.000 0.906 439 K HN 0.426 nan 8.250 nan 0.000 0.488 440 V N 3.383 123.178 119.914 -0.198 0.000 2.686 440 V HA -0.048 4.072 4.120 -0.000 0.000 0.295 440 V C 0.720 176.867 176.094 0.088 0.000 1.055 440 V CA -0.580 61.643 62.300 -0.129 0.000 1.050 440 V CB 0.905 32.630 31.823 -0.165 0.000 0.984 440 V HN 0.730 nan 8.190 nan 0.000 0.482 441 N N 5.732 124.507 118.700 0.124 0.000 2.468 441 N HA 0.095 4.835 4.740 -0.000 0.000 0.265 441 N C -1.722 173.890 175.510 0.169 0.000 1.199 441 N CA -1.426 51.734 53.050 0.184 0.000 0.928 441 N CB 1.625 40.161 38.487 0.082 0.000 1.059 441 N HN 0.299 nan 8.380 nan 0.000 0.467 442 P HA -0.114 nan 4.420 nan 0.000 0.223 442 P C 0.390 177.629 177.300 -0.102 0.000 1.144 442 P CA 1.006 64.124 63.100 0.030 0.000 0.783 442 P CB 0.054 31.712 31.700 -0.069 0.000 0.771 443 N N -0.639 118.016 118.700 -0.074 0.000 2.515 443 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 443 N C 1.249 176.700 175.510 -0.098 0.000 1.182 443 N CA 0.258 53.239 53.050 -0.115 0.000 0.879 443 N CB -1.661 36.770 38.487 -0.093 0.000 0.984 443 N HN 0.336 nan 8.380 nan 0.000 0.453 444 Y N -0.425 119.830 120.300 -0.075 0.000 2.497 444 Y HA -0.032 4.518 4.550 -0.000 0.000 0.292 444 Y C 2.031 177.896 175.900 -0.058 0.000 1.137 444 Y CA 1.033 59.086 58.100 -0.079 0.000 1.285 444 Y CB -1.254 37.167 38.460 -0.065 0.000 0.991 444 Y HN 0.136 nan 8.280 nan 0.000 0.556 445 T N -2.488 111.682 114.554 -0.640 0.000 2.915 445 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 445 T C 1.106 175.695 174.700 -0.185 0.000 1.071 445 T CA 1.590 63.423 62.100 -0.446 0.000 1.132 445 T CB -0.194 68.393 68.868 -0.469 0.000 0.878 445 T HN 0.426 nan 8.240 nan 0.000 0.479 446 E N 0.278 120.390 120.200 -0.147 0.000 2.413 446 E HA 0.408 4.758 4.350 -0.000 0.000 0.203 446 E C 0.235 176.801 176.600 -0.056 0.000 0.957 446 E CA 0.114 56.462 56.400 -0.087 0.000 0.950 446 E CB 0.544 30.192 29.700 -0.086 0.000 0.957 446 E HN 0.556 nan 8.360 nan 0.000 0.497 447 I N 2.592 123.129 120.570 -0.055 0.000 2.428 447 I HA 0.313 4.482 4.170 -0.000 0.000 0.279 447 I C -0.962 175.116 176.117 -0.066 0.000 1.040 447 I CA -0.773 60.495 61.300 -0.053 0.000 1.171 447 I CB 0.376 38.338 38.000 -0.065 0.000 1.312 447 I HN 0.028 nan 8.210 nan 0.000 0.470 448 N N 3.664 122.327 118.700 -0.062 0.000 2.484 448 N HA 0.527 5.267 4.740 -0.000 0.000 0.269 448 N C 0.169 175.634 175.510 -0.075 0.000 1.237 448 N CA -0.712 52.287 53.050 -0.086 0.000 0.838 448 N CB 1.527 40.026 38.487 0.021 0.000 1.593 448 N HN 0.247 nan 8.380 nan 0.000 0.485 449 A N 1.054 123.810 122.820 -0.107 0.000 1.908 449 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 449 A C 2.176 179.751 177.584 -0.015 0.000 1.181 449 A CA 2.235 54.245 52.037 -0.045 0.000 0.627 449 A CB -1.519 17.456 19.000 -0.042 0.000 0.818 449 A HN 0.932 nan 8.150 nan 0.000 0.445 450 A N -0.557 122.285 122.820 0.037 0.000 1.883 450 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 450 A C 2.312 179.900 177.584 0.006 0.000 1.186 450 A CA 1.826 53.881 52.037 0.030 0.000 0.624 450 A CB -0.540 18.492 19.000 0.054 0.000 0.822 450 A HN 0.517 nan 8.150 nan 0.000 0.444 451 R N -0.600 119.907 120.500 0.011 0.000 2.075 451 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 451 R C 1.956 178.264 176.300 0.012 0.000 1.126 451 R CA 1.460 57.567 56.100 0.011 0.000 0.963 451 R CB -0.245 30.061 30.300 0.011 0.000 0.858 451 R HN 0.540 nan 8.270 nan 0.000 0.435 452 E N 0.632 120.836 120.200 0.006 0.000 2.077 452 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 452 E C 2.084 178.680 176.600 -0.008 0.000 0.989 452 E CA 1.194 57.620 56.400 0.044 0.000 0.800 452 E CB -0.208 29.548 29.700 0.093 0.000 0.746 452 E HN 0.448 nan 8.360 nan 0.000 0.452 453 I N 0.557 121.006 120.570 -0.202 0.000 2.315 453 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 453 I C 2.302 178.409 176.117 -0.018 0.000 1.117 453 I CA 1.209 62.340 61.300 -0.281 0.000 1.404 453 I CB -0.347 37.468 38.000 -0.308 0.000 1.071 453 I HN 0.068 nan 8.210 nan 0.000 0.419 454 G N -0.457 108.345 108.800 0.004 0.000 2.848 454 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.208 454 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.208 454 G C 0.168 175.103 174.900 0.059 0.000 1.152 454 G CA 0.086 45.207 45.100 0.036 0.000 0.789 454 G HN 0.218 nan 8.290 nan 0.000 0.531 455 D N -0.180 120.268 120.400 0.080 0.000 2.414 455 D HA 0.294 4.934 4.640 -0.000 0.000 0.232 455 D C -1.399 174.982 176.300 0.134 0.000 1.070 455 D CA -2.497 51.559 54.000 0.093 0.000 0.839 455 D CB 2.297 43.148 40.800 0.084 0.000 1.079 455 D HN -0.066 nan 8.370 nan 0.000 0.521 456 P HA -0.093 nan 4.420 nan 0.000 0.225 456 P C 0.431 177.819 177.300 0.145 0.000 1.148 456 P CA 0.760 63.942 63.100 0.136 0.000 0.779 456 P CB 0.376 32.138 31.700 0.103 0.000 0.780 457 K N 0.112 120.585 120.400 0.122 0.000 2.417 457 K HA 0.110 4.430 4.320 -0.000 0.000 0.196 457 K C 1.088 177.763 176.600 0.124 0.000 1.023 457 K CA -0.065 56.288 56.287 0.111 0.000 1.122 457 K CB 0.094 32.636 32.500 0.070 0.000 0.850 457 K HN 0.214 nan 8.250 nan 0.000 0.521 458 S N -0.693 115.108 115.700 0.169 0.000 2.624 458 S HA 0.089 4.559 4.470 -0.000 0.000 0.263 458 S C 1.534 176.284 174.600 0.250 0.000 1.287 458 S CA -0.881 57.432 58.200 0.189 0.000 0.990 458 S CB 1.359 64.694 63.200 0.225 0.000 0.950 458 S HN -0.126 nan 8.310 nan 0.000 0.561 459 V N 0.995 121.057 119.914 0.246 0.000 2.358 459 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 459 V C 2.056 178.428 176.094 0.464 0.000 1.047 459 V CA 2.196 64.692 62.300 0.326 0.000 1.035 459 V CB -1.464 30.526 31.823 0.278 0.000 0.658 459 V HN 0.926 nan 8.190 nan 0.000 0.452 460 Y N 1.642 122.110 120.300 0.280 0.000 2.081 460 Y HA -0.295 4.255 4.550 -0.000 0.000 0.280 460 Y C 2.708 178.776 175.900 0.281 0.000 1.163 460 Y CA 2.092 60.354 58.100 0.271 0.000 1.135 460 Y CB -0.537 38.052 38.460 0.215 0.000 0.970 460 Y HN 0.216 nan 8.280 nan 0.000 0.498 461 S N 0.178 116.109 115.700 0.386 0.000 2.399 461 S HA -0.188 4.282 4.470 -0.000 0.000 0.231 461 S C 1.722 176.408 174.600 0.143 0.000 1.022 461 S CA 1.332 59.672 58.200 0.233 0.000 0.983 461 S CB -0.790 62.587 63.200 0.294 0.000 0.803 461 S HN 0.572 nan 8.310 nan 0.000 0.480 462 F N 0.976 120.976 119.950 0.083 0.000 2.163 462 F HA -0.020 4.507 4.527 -0.000 0.000 0.297 462 F C 1.926 177.723 175.800 -0.005 0.000 1.094 462 F CA 0.898 58.917 58.000 0.031 0.000 1.290 462 F CB -0.504 38.514 39.000 0.030 0.000 1.017 462 F HN 0.133 nan 8.300 nan 0.000 0.483 463 Y N 0.248 120.541 120.300 -0.012 0.000 2.128 463 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 463 Y C 2.834 178.614 175.900 -0.200 0.000 1.154 463 Y CA 2.259 60.307 58.100 -0.087 0.000 1.149 463 Y CB -0.614 37.834 38.460 -0.019 0.000 0.976 463 Y HN -0.044 nan 8.280 nan 0.000 0.505 464 R N 0.555 120.977 120.500 -0.130 0.000 2.083 464 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 464 R C 1.769 177.988 176.300 -0.136 0.000 1.137 464 R CA 2.274 58.258 56.100 -0.192 0.000 0.951 464 R CB -0.437 29.679 30.300 -0.307 0.000 0.851 464 R HN 0.490 nan 8.270 nan 0.000 0.434 465 N N -0.193 118.410 118.700 -0.162 0.000 2.142 465 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 465 N C 1.772 177.136 175.510 -0.242 0.000 1.023 465 N CA 1.166 54.109 53.050 -0.179 0.000 0.852 465 N CB -0.060 38.315 38.487 -0.186 0.000 0.998 465 N HN 0.171 nan 8.380 nan 0.000 0.424 466 L N 0.895 121.901 121.223 -0.362 0.000 2.083 466 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 466 L C 2.083 178.862 176.870 -0.153 0.000 1.083 466 L CA 0.889 55.533 54.840 -0.328 0.000 0.752 466 L CB -0.328 41.486 42.059 -0.408 0.000 0.899 466 L HN 0.233 nan 8.230 nan 0.000 0.433 467 I N -1.210 119.306 120.570 -0.090 0.000 2.202 467 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 467 I C 2.827 178.943 176.117 -0.001 0.000 1.091 467 I CA 1.342 62.635 61.300 -0.013 0.000 1.368 467 I CB -0.359 37.646 38.000 0.007 0.000 1.058 467 I HN 0.219 nan 8.210 nan 0.000 0.410 468 S N 1.229 116.912 115.700 -0.029 0.000 2.359 468 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 468 S C 2.095 176.702 174.600 0.012 0.000 1.035 468 S CA 1.381 59.587 58.200 0.009 0.000 1.018 468 S CB -0.326 62.862 63.200 -0.019 0.000 0.876 468 S HN 0.307 nan 8.310 nan 0.000 0.448 469 I N 1.087 121.624 120.570 -0.055 0.000 2.163 469 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 469 I C 2.886 178.950 176.117 -0.089 0.000 1.085 469 I CA 1.596 62.844 61.300 -0.087 0.000 1.347 469 I CB -0.374 37.542 38.000 -0.140 0.000 1.044 469 I HN 0.334 nan 8.210 nan 0.000 0.408 470 R N 0.034 120.495 120.500 -0.064 0.000 2.081 470 R HA -0.260 4.080 4.340 -0.000 0.000 0.235 470 R C 2.502 178.803 176.300 0.002 0.000 1.131 470 R CA 1.861 57.934 56.100 -0.045 0.000 0.960 470 R CB -0.391 29.911 30.300 0.003 0.000 0.856 470 R HN 0.366 nan 8.270 nan 0.000 0.436 471 H N 0.964 120.009 119.070 -0.041 0.000 2.422 471 H HA -0.127 4.429 4.556 -0.000 0.000 0.298 471 H C 1.189 176.497 175.328 -0.033 0.000 1.098 471 H CA 2.140 58.174 56.048 -0.023 0.000 1.315 471 H CB 0.083 29.835 29.762 -0.017 0.000 1.382 471 H HN 0.532 nan 8.280 nan 0.000 0.523 472 E N -1.035 119.089 120.200 -0.126 0.000 2.463 472 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 472 E C -0.362 176.151 176.600 -0.146 0.000 1.041 472 E CA 0.238 56.540 56.400 -0.164 0.000 0.879 472 E CB 0.442 30.096 29.700 -0.076 0.000 0.997 472 E HN 0.152 nan 8.360 nan 0.000 0.478 473 T N 2.370 116.826 114.554 -0.164 0.000 3.068 473 T HA 0.195 4.545 4.350 -0.000 0.000 0.364 473 T C -2.282 172.322 174.700 -0.161 0.000 1.161 473 T CA -1.507 60.470 62.100 -0.205 0.000 1.155 473 T CB 1.691 70.324 68.868 -0.392 0.000 1.060 473 T HN -0.137 nan 8.240 nan 0.000 0.513 474 P HA -0.194 nan 4.420 nan 0.000 0.216 474 P C 1.701 178.989 177.300 -0.020 0.000 1.157 474 P CA 1.125 64.194 63.100 -0.051 0.000 0.880 474 P CB 0.144 31.825 31.700 -0.032 0.000 0.791 475 A N -0.718 122.098 122.820 -0.007 0.000 1.986 475 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 475 A C 2.066 179.663 177.584 0.021 0.000 1.171 475 A CA 1.505 53.573 52.037 0.051 0.000 0.640 475 A CB -1.686 17.421 19.000 0.179 0.000 0.811 475 A HN 0.179 nan 8.150 nan 0.000 0.451 476 L N 0.087 121.261 121.223 -0.081 0.000 2.552 476 L HA -0.074 4.266 4.340 -0.000 0.000 0.227 476 L C 2.468 179.362 176.870 0.040 0.000 1.146 476 L CA 0.987 55.798 54.840 -0.047 0.000 0.858 476 L CB -0.255 41.717 42.059 -0.145 0.000 0.969 476 L HN 0.655 nan 8.230 nan 0.000 0.451 477 S N -2.088 113.655 115.700 0.073 0.000 2.877 477 S HA -0.046 4.424 4.470 -0.000 0.000 0.230 477 S C 1.720 176.476 174.600 0.259 0.000 0.999 477 S CA 0.511 58.808 58.200 0.161 0.000 0.866 477 S CB -0.330 62.951 63.200 0.136 0.000 0.819 477 S HN 0.304 nan 8.310 nan 0.000 0.607 478 T N 0.098 114.762 114.554 0.184 0.000 3.086 478 T HA 0.423 4.772 4.350 -0.000 0.000 0.250 478 T C 1.015 175.825 174.700 0.182 0.000 1.074 478 T CA 0.174 62.407 62.100 0.222 0.000 0.988 478 T CB -0.347 68.540 68.868 0.031 0.000 0.988 478 T HN 0.539 nan 8.240 nan 0.000 0.530 479 G N 1.996 110.882 108.800 0.143 0.000 2.667 479 G HA2 0.422 4.381 3.960 -0.000 0.000 0.250 479 G HA3 0.422 4.381 3.960 -0.000 0.000 0.250 479 G C 0.251 175.237 174.900 0.142 0.000 1.212 479 G CA -0.218 44.957 45.100 0.126 0.000 0.874 479 G HN 0.570 nan 8.290 nan 0.000 0.561 480 S N -1.145 114.625 115.700 0.118 0.000 2.606 480 S HA 0.356 4.826 4.470 -0.000 0.000 0.257 480 S C -0.609 174.090 174.600 0.165 0.000 1.327 480 S CA -0.269 58.002 58.200 0.119 0.000 0.984 480 S CB 0.875 64.121 63.200 0.077 0.000 0.941 480 S HN 0.771 nan 8.310 nan 0.000 0.576 481 Y N 0.370 120.678 120.300 0.014 0.000 2.391 481 Y HA 0.633 5.183 4.550 -0.000 0.000 0.341 481 Y C -0.366 175.543 175.900 0.013 0.000 0.965 481 Y CA -0.991 57.113 58.100 0.008 0.000 1.067 481 Y CB 1.522 39.939 38.460 -0.072 0.000 1.199 481 Y HN 0.927 nan 8.280 nan 0.000 0.450 482 R N 5.058 125.185 120.500 -0.622 0.000 2.510 482 R HA 0.211 4.550 4.340 -0.000 0.000 0.294 482 R C -1.943 174.020 176.300 -0.561 0.000 1.056 482 R CA -0.637 55.187 56.100 -0.460 0.000 0.918 482 R CB 1.059 31.256 30.300 -0.171 0.000 1.187 482 R HN 0.804 nan 8.270 nan 0.000 0.437 483 D N 5.389 125.517 120.400 -0.454 0.000 2.325 483 D HA 0.080 4.720 4.640 -0.000 0.000 0.251 483 D C 1.345 177.629 176.300 -0.027 0.000 1.196 483 D CA -0.169 53.736 54.000 -0.158 0.000 0.866 483 D CB 0.944 41.771 40.800 0.045 0.000 1.101 483 D HN 0.643 nan 8.370 nan 0.000 0.476 484 I N 2.038 122.629 120.570 0.034 0.000 2.454 484 I HA -0.183 3.987 4.170 -0.000 0.000 0.254 484 I C 0.512 176.681 176.117 0.086 0.000 1.156 484 I CA 1.057 62.401 61.300 0.073 0.000 1.433 484 I CB 0.066 38.162 38.000 0.160 0.000 1.082 484 I HN 0.368 nan 8.210 nan 0.000 0.432 485 D N -1.004 119.461 120.400 0.109 0.000 2.491 485 D HA 0.135 4.775 4.640 -0.000 0.000 0.232 485 D C -2.163 174.190 176.300 0.088 0.000 1.334 485 D CA -1.268 52.785 54.000 0.088 0.000 0.909 485 D CB 0.972 41.833 40.800 0.101 0.000 1.513 485 D HN -0.212 nan 8.370 nan 0.000 0.514 486 P HA -0.102 nan 4.420 nan 0.000 0.223 486 P C 1.193 178.508 177.300 0.024 0.000 1.144 486 P CA 1.005 64.133 63.100 0.046 0.000 0.783 486 P CB 0.286 32.005 31.700 0.032 0.000 0.771 487 S N -2.784 112.931 115.700 0.025 0.000 2.501 487 S HA 0.002 4.471 4.470 -0.000 0.000 0.220 487 S C 1.108 175.715 174.600 0.012 0.000 0.997 487 S CA -0.207 58.001 58.200 0.013 0.000 0.919 487 S CB -0.942 62.264 63.200 0.010 0.000 0.778 487 S HN 0.009 nan 8.310 nan 0.000 0.523 488 N N 2.099 120.817 118.700 0.029 0.000 2.452 488 N HA 0.244 4.984 4.740 -0.000 0.000 0.266 488 N C 0.453 175.960 175.510 -0.004 0.000 1.209 488 N CA 0.594 53.662 53.050 0.031 0.000 0.929 488 N CB 1.161 39.694 38.487 0.078 0.000 1.063 488 N HN 0.396 nan 8.380 nan 0.000 0.472 489 A N 3.190 125.998 122.820 -0.019 0.000 2.308 489 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 489 A C 0.784 178.328 177.584 -0.066 0.000 1.216 489 A CA 0.066 52.072 52.037 -0.052 0.000 0.864 489 A CB 0.309 19.288 19.000 -0.036 0.000 0.902 489 A HN 0.620 nan 8.150 nan 0.000 0.499 490 D N -1.065 119.313 120.400 -0.037 0.000 2.725 490 D HA 0.191 4.830 4.640 -0.000 0.000 0.269 490 D C 0.088 176.383 176.300 -0.008 0.000 1.018 490 D CA 0.833 54.809 54.000 -0.039 0.000 0.956 490 D CB 0.328 41.114 40.800 -0.024 0.000 1.141 490 D HN 0.082 nan 8.370 nan 0.000 0.478 491 V N 1.720 121.661 119.914 0.045 0.000 2.448 491 V HA 0.208 4.327 4.120 -0.000 0.000 0.295 491 V C -1.029 175.154 176.094 0.149 0.000 1.025 491 V CA -1.010 61.346 62.300 0.093 0.000 0.859 491 V CB 1.844 33.722 31.823 0.092 0.000 0.988 491 V HN 0.070 nan 8.190 nan 0.000 0.431 492 Y N 4.467 124.788 120.300 0.034 0.000 2.383 492 Y HA 0.722 5.272 4.550 -0.000 0.000 0.344 492 Y C 0.112 176.028 175.900 0.028 0.000 0.986 492 Y CA -1.443 56.697 58.100 0.066 0.000 1.175 492 Y CB 0.937 39.482 38.460 0.142 0.000 1.152 492 Y HN 0.750 nan 8.280 nan 0.000 0.511 493 A N 7.613 130.458 122.820 0.041 0.000 2.398 493 A HA 0.758 5.078 4.320 -0.000 0.000 0.301 493 A C -2.090 175.461 177.584 -0.055 0.000 1.041 493 A CA -0.562 51.314 52.037 -0.268 0.000 0.711 493 A CB 0.856 19.528 19.000 -0.547 0.000 1.240 493 A HN 0.815 nan 8.150 nan 0.000 0.420 494 Y N -0.928 119.182 120.300 -0.317 0.000 2.638 494 Y HA 0.828 5.378 4.550 -0.000 0.000 0.335 494 Y C -0.111 175.658 175.900 -0.218 0.000 1.155 494 Y CA -0.697 57.215 58.100 -0.314 0.000 1.046 494 Y CB 0.858 39.030 38.460 -0.480 0.000 1.303 494 Y HN 0.749 nan 8.280 nan 0.000 0.460 495 T N 0.035 114.556 114.554 -0.056 0.000 2.940 495 T HA 0.813 5.163 4.350 -0.000 0.000 0.288 495 T C -0.800 173.936 174.700 0.059 0.000 1.033 495 T CA -1.075 61.010 62.100 -0.025 0.000 1.033 495 T CB 1.829 70.681 68.868 -0.026 0.000 1.079 495 T HN 0.673 nan 8.240 nan 0.000 0.496 496 R N 1.186 121.756 120.500 0.117 0.000 2.513 496 R HA 0.723 5.063 4.340 -0.000 0.000 0.301 496 R C -1.051 175.353 176.300 0.173 0.000 0.968 496 R CA -0.653 55.548 56.100 0.168 0.000 0.872 496 R CB 1.657 32.069 30.300 0.187 0.000 1.177 496 R HN 0.791 nan 8.270 nan 0.000 0.444 497 S N 1.823 117.602 115.700 0.131 0.000 2.536 497 S HA 0.544 5.014 4.470 -0.000 0.000 0.287 497 S C -1.430 173.230 174.600 0.101 0.000 1.101 497 S CA -0.545 57.723 58.200 0.112 0.000 0.950 497 S CB 1.567 64.800 63.200 0.055 0.000 1.056 497 S HN 0.565 nan 8.310 nan 0.000 0.481 498 Q N 2.445 122.306 119.800 0.101 0.000 2.313 498 Q HA 0.290 4.630 4.340 -0.000 0.000 0.260 498 Q C -1.581 174.453 176.000 0.058 0.000 0.972 498 Q CA -0.402 55.445 55.803 0.074 0.000 0.886 498 Q CB 1.013 29.797 28.738 0.076 0.000 1.373 498 Q HN 0.767 nan 8.270 nan 0.000 0.416 499 D N 3.277 123.698 120.400 0.035 0.000 2.686 499 D HA -0.213 4.427 4.640 -0.000 0.000 0.235 499 D C 0.683 176.996 176.300 0.021 0.000 1.160 499 D CA 2.004 56.018 54.000 0.023 0.000 0.645 499 D CB -1.206 39.607 40.800 0.021 0.000 1.039 499 D HN 1.141 nan 8.370 nan 0.000 0.423 500 G N -0.664 108.145 108.800 0.016 0.000 2.184 500 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.264 500 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.264 500 G C -0.006 174.889 174.900 -0.008 0.000 0.975 500 G CA 0.487 45.589 45.100 0.002 0.000 0.642 500 G HN 0.417 nan 8.290 nan 0.000 0.536 501 E N 0.960 121.168 120.200 0.014 0.000 2.133 501 E HA 0.551 4.901 4.350 -0.000 0.000 0.274 501 E C -0.350 176.229 176.600 -0.035 0.000 0.930 501 E CA -0.066 56.327 56.400 -0.012 0.000 0.770 501 E CB 1.561 31.331 29.700 0.117 0.000 1.104 501 E HN 0.172 nan 8.360 nan 0.000 0.403 502 T N 2.856 117.275 114.554 -0.224 0.000 2.841 502 T HA 0.542 4.891 4.350 -0.000 0.000 0.283 502 T C -0.896 173.529 174.700 -0.459 0.000 1.000 502 T CA -0.510 61.484 62.100 -0.177 0.000 0.977 502 T CB 0.533 69.340 68.868 -0.101 0.000 0.979 502 T HN 0.208 nan 8.240 nan 0.000 0.446 503 Y N 1.346 121.645 120.300 -0.002 0.000 2.499 503 Y HA 0.699 5.249 4.550 -0.000 0.000 0.347 503 Y C -0.476 175.403 175.900 -0.036 0.000 0.987 503 Y CA -1.321 56.774 58.100 -0.009 0.000 1.044 503 Y CB 1.611 40.055 38.460 -0.026 0.000 1.245 503 Y HN 0.458 nan 8.280 nan 0.000 0.461 504 L N 2.996 124.284 121.223 0.109 0.000 2.322 504 L HA 0.820 5.160 4.340 -0.000 0.000 0.281 504 L C -1.470 175.375 176.870 -0.041 0.000 1.014 504 L CA -0.645 54.203 54.840 0.014 0.000 0.815 504 L CB 1.431 43.534 42.059 0.073 0.000 1.247 504 L HN 0.442 nan 8.230 nan 0.000 0.421 505 V N 5.750 125.439 119.914 -0.374 0.000 2.417 505 V HA 0.606 4.726 4.120 -0.000 0.000 0.291 505 V C -0.627 175.151 176.094 -0.526 0.000 1.024 505 V CA -0.584 61.398 62.300 -0.530 0.000 0.861 505 V CB 1.832 33.001 31.823 -1.091 0.000 0.985 505 V HN 0.552 nan 8.190 nan 0.000 0.436 506 V N 5.609 125.371 119.914 -0.252 0.000 2.483 506 V HA 0.569 4.689 4.120 -0.000 0.000 0.297 506 V C -0.572 175.456 176.094 -0.109 0.000 1.027 506 V CA -0.548 61.570 62.300 -0.303 0.000 0.855 506 V CB 2.081 33.674 31.823 -0.383 0.000 0.995 506 V HN 0.586 nan 8.190 nan 0.000 0.424 507 V N 3.801 123.693 119.914 -0.036 0.000 2.525 507 V HA 0.447 4.567 4.120 -0.000 0.000 0.299 507 V C -0.245 175.937 176.094 0.147 0.000 1.034 507 V CA -0.788 61.575 62.300 0.105 0.000 0.863 507 V CB 2.058 34.047 31.823 0.277 0.000 0.999 507 V HN 0.849 nan 8.190 nan 0.000 0.423 508 N N 3.136 121.842 118.700 0.009 0.000 2.411 508 N HA 0.298 5.038 4.740 -0.000 0.000 0.259 508 N C -0.083 175.201 175.510 -0.376 0.000 1.103 508 N CA -0.233 52.760 53.050 -0.095 0.000 0.954 508 N CB 0.680 39.085 38.487 -0.137 0.000 1.085 508 N HN 0.504 nan 8.380 nan 0.000 0.485 509 F N 1.922 121.537 119.950 -0.559 0.000 2.732 509 F HA 0.266 4.792 4.527 -0.000 0.000 0.303 509 F C 0.501 175.583 175.800 -1.196 0.000 1.110 509 F CA 0.053 57.455 58.000 -0.996 0.000 1.355 509 F CB 0.298 39.008 39.000 -0.483 0.000 1.081 509 F HN 0.141 nan 8.300 nan 0.000 0.565 510 K N -0.022 119.890 120.400 -0.813 0.000 2.156 510 K HA 0.574 4.894 4.320 -0.000 0.000 0.254 510 K C 0.246 176.341 176.600 -0.841 0.000 0.950 510 K CA -0.486 55.415 56.287 -0.643 0.000 0.849 510 K CB 1.542 33.846 32.500 -0.326 0.000 1.100 510 K HN -0.128 nan 8.250 nan 0.000 0.434 511 A N 2.454 124.859 122.820 -0.692 0.000 2.648 511 A HA 0.105 4.425 4.320 -0.000 0.000 0.269 511 A C -0.262 177.085 177.584 -0.395 0.000 1.392 511 A CA 0.168 51.726 52.037 -0.798 0.000 1.019 511 A CB -0.337 18.046 19.000 -1.029 0.000 1.009 511 A HN 0.652 nan 8.150 nan 0.000 0.565 512 E N -0.325 119.715 120.200 -0.268 0.000 2.413 512 E HA 0.325 4.675 4.350 -0.000 0.000 0.277 512 E C -3.077 173.474 176.600 -0.081 0.000 0.958 512 E CA -2.446 53.892 56.400 -0.102 0.000 0.779 512 E CB 1.582 31.237 29.700 -0.076 0.000 1.278 512 E HN -0.005 nan 8.360 nan 0.000 0.456 513 P HA 0.089 nan 4.420 nan 0.000 0.268 513 P C -0.798 176.492 177.300 -0.016 0.000 1.204 513 P CA 0.109 63.207 63.100 -0.003 0.000 0.768 513 P CB 0.562 32.275 31.700 0.020 0.000 0.842 514 R N 1.237 121.733 120.500 -0.007 0.000 2.799 514 R HA 0.598 4.938 4.340 -0.000 0.000 0.270 514 R C -0.574 175.748 176.300 0.037 0.000 1.010 514 R CA -0.729 55.373 56.100 0.004 0.000 0.916 514 R CB 1.854 32.148 30.300 -0.010 0.000 1.228 514 R HN 0.338 nan 8.270 nan 0.000 0.469 515 S N 0.664 116.393 115.700 0.048 0.000 2.638 515 S HA 0.697 5.167 4.470 -0.000 0.000 0.298 515 S C -1.212 173.471 174.600 0.138 0.000 1.111 515 S CA -0.514 57.724 58.200 0.063 0.000 1.027 515 S CB 1.294 64.504 63.200 0.016 0.000 1.064 515 S HN 0.433 nan 8.310 nan 0.000 0.525 516 F N 1.461 121.390 119.950 -0.036 0.000 2.653 516 F HA 0.403 4.930 4.527 -0.000 0.000 0.327 516 F C -0.792 174.972 175.800 -0.060 0.000 1.195 516 F CA -0.302 57.672 58.000 -0.043 0.000 0.993 516 F CB 1.237 40.208 39.000 -0.047 0.000 1.259 516 F HN 0.448 nan 8.300 nan 0.000 0.478 517 T N 7.107 121.132 114.554 -0.882 0.000 2.743 517 T HA 0.477 4.827 4.350 -0.000 0.000 0.292 517 T C 0.196 174.295 174.700 -1.003 0.000 0.972 517 T CA -0.517 61.170 62.100 -0.688 0.000 0.967 517 T CB 0.603 69.237 68.868 -0.388 0.000 0.926 517 T HN 0.412 nan 8.240 nan 0.000 0.459 518 L N 4.500 125.318 121.223 -0.675 0.000 2.483 518 L HA 0.236 4.576 4.340 -0.000 0.000 0.275 518 L C -1.827 174.846 176.870 -0.328 0.000 1.220 518 L CA -1.821 52.751 54.840 -0.448 0.000 0.833 518 L CB -0.433 41.488 42.059 -0.230 0.000 1.102 518 L HN 0.310 nan 8.230 nan 0.000 0.490 519 P HA 0.028 nan 4.420 nan 0.000 0.269 519 P C -0.417 176.777 177.300 -0.177 0.000 1.211 519 P CA 0.059 63.067 63.100 -0.154 0.000 0.781 519 P CB 0.220 31.868 31.700 -0.087 0.000 0.877 520 D N 0.540 120.856 120.400 -0.139 0.000 2.493 520 D HA 0.356 4.996 4.640 -0.000 0.000 0.240 520 D C 1.418 177.637 176.300 -0.135 0.000 1.142 520 D CA 0.398 54.320 54.000 -0.130 0.000 0.872 520 D CB -0.544 40.206 40.800 -0.083 0.000 1.173 520 D HN 0.778 nan 8.370 nan 0.000 0.467 521 G N 0.717 109.417 108.800 -0.165 0.000 2.241 521 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 521 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 521 G C 0.660 175.416 174.900 -0.240 0.000 0.998 521 G CA 0.468 45.492 45.100 -0.126 0.000 0.621 521 G HN 1.011 nan 8.290 nan 0.000 0.519 522 M N 1.978 121.367 119.600 -0.352 0.000 2.188 522 M HA 0.579 5.059 4.480 -0.000 0.000 0.357 522 M C -0.437 175.504 176.300 -0.598 0.000 1.204 522 M CA -0.413 54.694 55.300 -0.323 0.000 1.095 522 M CB 0.559 33.049 32.600 -0.183 0.000 1.604 522 M HN 0.272 nan 8.290 nan 0.000 0.464 523 H N 4.587 123.629 119.070 -0.047 0.000 2.851 523 H HA 0.398 4.954 4.556 -0.000 0.000 0.372 523 H C -0.695 174.605 175.328 -0.046 0.000 1.158 523 H CA -0.761 55.257 56.048 -0.050 0.000 1.159 523 H CB 1.735 31.471 29.762 -0.044 0.000 1.757 523 H HN 0.578 nan 8.280 nan 0.000 0.546 524 I N 1.508 122.119 120.570 0.068 0.000 2.648 524 I HA -0.020 4.150 4.170 -0.000 0.000 0.284 524 I C 1.288 177.436 176.117 0.051 0.000 1.153 524 I CA 0.443 61.761 61.300 0.029 0.000 1.426 524 I CB 0.644 38.635 38.000 -0.015 0.000 1.381 524 I HN 0.741 nan 8.210 nan 0.000 0.571 525 A N 4.861 127.709 122.820 0.046 0.000 1.970 525 A HA 0.487 4.807 4.320 -0.000 0.000 0.204 525 A C 0.892 178.506 177.584 0.051 0.000 1.325 525 A CA 0.944 53.000 52.037 0.031 0.000 0.767 525 A CB 0.079 19.076 19.000 -0.005 0.000 0.949 525 A HN 0.768 nan 8.150 nan 0.000 0.481 526 E N -1.588 118.662 120.200 0.083 0.000 2.433 526 E HA 0.599 4.949 4.350 -0.000 0.000 0.278 526 E C -1.107 175.598 176.600 0.175 0.000 0.976 526 E CA -0.258 56.205 56.400 0.105 0.000 0.793 526 E CB 0.959 30.706 29.700 0.078 0.000 1.311 526 E HN 0.121 nan 8.360 nan 0.000 0.460 527 T N 2.096 116.741 114.554 0.152 0.000 2.772 527 T HA 0.390 4.740 4.350 -0.000 0.000 0.288 527 T C 0.555 175.265 174.700 0.016 0.000 0.994 527 T CA -0.329 61.849 62.100 0.130 0.000 0.951 527 T CB 0.726 69.702 68.868 0.179 0.000 0.933 527 T HN 0.407 nan 8.240 nan 0.000 0.447 528 L N 3.596 124.781 121.223 -0.063 0.000 2.162 528 L HA 0.507 4.847 4.340 -0.000 0.000 0.205 528 L C 0.652 177.469 176.870 -0.089 0.000 1.086 528 L CA 1.137 55.942 54.840 -0.058 0.000 0.778 528 L CB -0.138 41.881 42.059 -0.067 0.000 0.928 528 L HN 0.631 nan 8.230 nan 0.000 0.446 529 I N -2.048 118.432 120.570 -0.150 0.000 2.793 529 I HA 0.208 4.378 4.170 -0.000 0.000 0.295 529 I C -1.721 174.354 176.117 -0.071 0.000 1.610 529 I CA -0.469 60.784 61.300 -0.079 0.000 0.986 529 I CB 1.810 39.743 38.000 -0.112 0.000 1.402 529 I HN -0.037 nan 8.210 nan 0.000 0.500 530 E N 3.033 123.288 120.200 0.091 0.000 2.390 530 E HA 0.550 4.900 4.350 -0.000 0.000 0.277 530 E C -1.633 175.075 176.600 0.180 0.000 0.939 530 E CA -0.853 55.614 56.400 0.113 0.000 0.769 530 E CB 2.384 32.134 29.700 0.083 0.000 1.251 530 E HN 0.572 nan 8.360 nan 0.000 0.450 531 S N -0.354 115.361 115.700 0.025 0.000 2.536 531 S HA 0.481 4.950 4.470 -0.000 0.000 0.298 531 S C 0.053 174.599 174.600 -0.091 0.000 1.083 531 S CA -0.472 57.583 58.200 -0.242 0.000 0.995 531 S CB 1.628 64.352 63.200 -0.792 0.000 1.058 531 S HN 0.559 nan 8.310 nan 0.000 0.488 532 S N -0.109 115.550 115.700 -0.069 0.000 3.445 532 S HA -0.156 4.314 4.470 -0.000 0.000 0.319 532 S C 0.116 174.748 174.600 0.053 0.000 1.209 532 S CA 1.087 59.297 58.200 0.017 0.000 0.934 532 S CB -1.978 61.262 63.200 0.066 0.000 0.999 532 S HN 1.208 nan 8.310 nan 0.000 0.582 533 S N 1.332 117.063 115.700 0.052 0.000 2.454 533 S HA 0.597 5.067 4.470 -0.000 0.000 0.306 533 S C -1.028 173.611 174.600 0.065 0.000 1.100 533 S CA -1.235 57.008 58.200 0.072 0.000 1.087 533 S CB 1.288 64.544 63.200 0.094 0.000 1.019 533 S HN 0.172 nan 8.310 nan 0.000 0.480 534 P HA 0.373 nan 4.420 nan 0.000 0.255 534 P C -0.342 176.992 177.300 0.056 0.000 1.248 534 P CA 0.057 63.189 63.100 0.054 0.000 0.807 534 P CB 0.211 31.940 31.700 0.049 0.000 1.150 535 A N -0.567 122.293 122.820 0.067 0.000 2.583 535 A HA 0.605 4.925 4.320 -0.000 0.000 0.298 535 A C -0.968 176.669 177.584 0.089 0.000 1.055 535 A CA -0.426 51.652 52.037 0.068 0.000 0.714 535 A CB 0.730 19.764 19.000 0.055 0.000 1.277 535 A HN 0.148 nan 8.150 nan 0.000 0.406 536 A N 2.971 125.849 122.820 0.097 0.000 2.351 536 A HA 0.796 5.116 4.320 -0.000 0.000 0.257 536 A C -1.782 175.867 177.584 0.108 0.000 1.087 536 A CA -1.121 50.997 52.037 0.135 0.000 0.798 536 A CB -0.429 18.651 19.000 0.133 0.000 1.033 536 A HN 0.720 nan 8.150 nan 0.000 0.488 537 P HA 0.365 nan 4.420 nan 0.000 0.272 537 P C -0.189 177.141 177.300 0.051 0.000 1.230 537 P CA -0.015 63.114 63.100 0.049 0.000 0.788 537 P CB 0.748 32.436 31.700 -0.021 0.000 0.949 538 A N 1.513 124.351 122.820 0.029 0.000 2.332 538 A HA 0.509 4.829 4.320 -0.000 0.000 0.258 538 A C 0.544 178.142 177.584 0.024 0.000 1.087 538 A CA -0.212 51.841 52.037 0.026 0.000 0.802 538 A CB -0.365 18.644 19.000 0.014 0.000 1.042 538 A HN 0.679 nan 8.150 nan 0.000 0.489 539 A N 0.135 122.968 122.820 0.022 0.000 2.511 539 A HA 0.484 4.804 4.320 -0.000 0.000 0.242 539 A C 1.546 179.130 177.584 -0.000 0.000 1.069 539 A CA 0.742 52.790 52.037 0.018 0.000 0.763 539 A CB -0.787 18.221 19.000 0.012 0.000 1.001 539 A HN 2.739 nan 8.150 nan 0.000 0.498 540 G N 0.708 109.513 108.800 0.008 0.000 2.176 540 G HA2 0.134 4.094 3.960 -0.000 0.000 0.253 540 G HA3 0.134 4.094 3.960 -0.000 0.000 0.253 540 G C 0.668 175.597 174.900 0.048 0.000 0.979 540 G CA 0.457 45.544 45.100 -0.021 0.000 0.641 540 G HN 2.272 nan 8.290 nan 0.000 0.530 541 A N 0.072 122.921 122.820 0.048 0.000 2.561 541 A HA 0.632 4.951 4.320 -0.000 0.000 0.234 541 A C 1.405 179.047 177.584 0.097 0.000 1.055 541 A CA 1.381 53.445 52.037 0.045 0.000 0.756 541 A CB 0.487 19.484 19.000 -0.006 0.000 0.986 541 A HN 1.906 nan 8.150 nan 0.000 0.505 542 A N 1.771 124.636 122.820 0.076 0.000 2.503 542 A HA 0.553 4.873 4.320 -0.000 0.000 0.263 542 A C 0.629 178.148 177.584 -0.108 0.000 1.258 542 A CA 0.698 52.734 52.037 -0.001 0.000 0.936 542 A CB -0.449 18.580 19.000 0.049 0.000 1.070 542 A HN 2.002 nan 8.150 nan 0.000 0.522 543 S N -1.360 114.289 115.700 -0.085 0.000 2.595 543 S HA 0.729 5.199 4.470 -0.000 0.000 0.270 543 S C -1.350 173.223 174.600 -0.044 0.000 1.145 543 S CA -0.751 57.383 58.200 -0.110 0.000 0.825 543 S CB 0.770 63.905 63.200 -0.109 0.000 1.107 543 S HN 0.259 nan 8.310 nan 0.000 0.461 544 L N 0.824 122.055 121.223 0.014 0.000 2.388 544 L HA 0.668 5.007 4.340 -0.000 0.000 0.264 544 L C -0.994 175.909 176.870 0.055 0.000 0.998 544 L CA -0.868 53.991 54.840 0.031 0.000 0.817 544 L CB 2.104 44.188 42.059 0.043 0.000 1.338 544 L HN 0.637 nan 8.230 nan 0.000 0.414 545 E N 3.741 123.966 120.200 0.042 0.000 2.134 545 E HA 0.560 4.910 4.350 -0.000 0.000 0.278 545 E C -0.998 175.636 176.600 0.057 0.000 0.959 545 E CA -0.340 56.087 56.400 0.044 0.000 0.783 545 E CB 2.021 31.741 29.700 0.034 0.000 1.095 545 E HN 0.379 nan 8.360 nan 0.000 0.399 546 L N 2.349 123.606 121.223 0.055 0.000 2.341 546 L HA 0.332 4.672 4.340 -0.000 0.000 0.278 546 L C 0.587 177.481 176.870 0.040 0.000 1.005 546 L CA -1.027 53.844 54.840 0.052 0.000 0.818 546 L CB 1.384 43.469 42.059 0.043 0.000 1.259 546 L HN 0.156 nan 8.230 nan 0.000 0.418 547 Q N 2.219 122.052 119.800 0.055 0.000 2.317 547 Q HA 0.341 4.681 4.340 -0.000 0.000 0.229 547 Q C -2.273 173.758 176.000 0.052 0.000 0.984 547 Q CA -1.813 54.032 55.803 0.070 0.000 0.911 547 Q CB 0.755 29.551 28.738 0.098 0.000 1.217 547 Q HN 0.273 nan 8.270 nan 0.000 0.501 548 P HA -0.126 nan 4.420 nan 0.000 0.262 548 P C -0.643 176.708 177.300 0.086 0.000 1.182 548 P CA 0.552 63.640 63.100 -0.021 0.000 0.761 548 P CB 0.081 31.838 31.700 0.095 0.000 0.795 549 W N -0.355 120.866 121.300 -0.131 0.000 4.310 549 W HA -0.255 4.405 4.660 -0.000 0.000 0.320 549 W C 0.729 177.195 176.519 -0.088 0.000 1.168 549 W CA 0.458 57.722 57.345 -0.135 0.000 0.757 549 W CB -1.867 27.522 29.460 -0.118 0.000 2.221 549 W HN 0.444 nan 8.180 nan 0.000 1.517 550 Q N 1.466 121.326 119.800 0.099 0.000 2.364 550 Q HA 0.290 4.630 4.340 -0.000 0.000 0.267 550 Q C 0.684 176.721 176.000 0.061 0.000 0.999 550 Q CA 0.975 56.824 55.803 0.078 0.000 0.886 550 Q CB 0.851 29.632 28.738 0.072 0.000 1.243 550 Q HN 0.159 nan 8.270 nan 0.000 0.415 551 S N 1.709 117.440 115.700 0.052 0.000 2.599 551 S HA 0.966 5.436 4.470 -0.000 0.000 0.287 551 S C -0.571 174.066 174.600 0.062 0.000 1.105 551 S CA -0.223 58.013 58.200 0.059 0.000 0.899 551 S CB 2.119 65.363 63.200 0.073 0.000 1.100 551 S HN 0.880 nan 8.310 nan 0.000 0.482 552 G N 0.230 109.030 108.800 0.000 0.000 2.632 552 G HA2 0.588 4.548 3.960 -0.000 0.000 0.292 552 G HA3 0.588 4.548 3.960 -0.000 0.000 0.292 552 G C -1.870 172.753 174.900 -0.462 0.000 1.465 552 G CA -0.825 44.140 45.100 -0.225 0.000 0.824 552 G HN 0.842 nan 8.290 nan 0.000 0.509 553 I N 0.775 120.914 120.570 -0.719 0.000 2.466 553 I HA 0.479 4.649 4.170 -0.000 0.000 0.289 553 I C -1.209 174.498 176.117 -0.683 0.000 1.026 553 I CA -0.802 60.193 61.300 -0.509 0.000 1.078 553 I CB 1.943 39.784 38.000 -0.265 0.000 1.249 553 I HN 0.432 nan 8.210 nan 0.000 0.429 554 Y N 3.760 124.085 120.300 0.042 0.000 2.545 554 Y HA 0.485 5.034 4.550 -0.000 0.000 0.348 554 Y C -0.160 175.787 175.900 0.079 0.000 1.002 554 Y CA -1.110 57.027 58.100 0.061 0.000 1.039 554 Y CB 1.642 40.112 38.460 0.017 0.000 1.271 554 Y HN 0.372 nan 8.280 nan 0.000 0.467 555 K N 2.367 122.863 120.400 0.160 0.000 2.201 555 K HA 0.655 4.975 4.320 -0.000 0.000 0.278 555 K C -0.857 175.689 176.600 -0.089 0.000 1.027 555 K CA -0.581 55.607 56.287 -0.165 0.000 0.909 555 K CB 0.828 33.241 32.500 -0.146 0.000 1.062 555 K HN 0.632 nan 8.250 nan 0.000 0.465 556 V N 0.646 120.461 119.914 -0.165 0.000 3.096 556 V HA 0.685 4.805 4.120 -0.000 0.000 0.319 556 V C -0.798 175.247 176.094 -0.082 0.000 1.103 556 V CA -0.790 61.464 62.300 -0.075 0.000 1.016 556 V CB 1.517 33.307 31.823 -0.055 0.000 1.090 556 V HN 0.958 nan 8.190 nan 0.000 0.449 557 K N 0.000 120.386 120.400 -0.023 0.000 2.780 557 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 557 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 557 K CB 0.000 32.504 32.500 0.006 0.000 1.064 557 K HN 0.000 nan 8.250 nan 0.000 0.543