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_A 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 0.000 176.587 176.600 -0.022 0.000 0.988 1 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 1 K CB 0.000 nan 32.500 nan 0.000 1.064 2 P HA 0.502 nan 4.420 nan 0.000 0.269 2 P C 0.313 177.582 177.300 -0.051 0.000 1.215 2 P CA 0.314 63.396 63.100 -0.031 0.000 0.780 2 P CB 0.829 32.512 31.700 -0.030 0.000 0.898 3 G N -0.331 108.433 108.800 -0.059 0.000 2.511 3 G HA2 0.600 4.429 3.960 -0.217 0.000 0.316 3 G HA3 0.600 4.429 3.960 -0.217 0.000 0.316 3 G C -1.043 173.771 174.900 -0.143 0.000 1.210 3 G CA -0.546 44.504 45.100 -0.084 0.000 0.969 3 G HN 0.707 nan 8.290 nan 0.000 0.492 4 A N 0.034 122.737 122.820 -0.196 0.000 2.293 4 A HA 0.772 4.962 4.320 -0.217 0.000 0.302 4 A C -2.120 175.225 177.584 -0.399 0.000 1.119 4 A CA -1.105 50.726 52.037 -0.343 0.000 0.823 4 A CB 0.217 18.975 19.000 -0.405 0.000 1.097 4 A HN 0.500 nan 8.150 nan 0.000 0.491 5 P HA -0.033 nan 4.420 nan 0.000 0.268 5 P C 0.992 177.897 177.300 -0.659 0.000 1.208 5 P CA -0.254 62.370 63.100 -0.795 0.000 0.777 5 P CB 0.284 30.916 31.700 -1.780 0.000 0.875 6 W N 3.471 124.609 121.300 -0.271 0.000 2.331 6 W HA -0.152 4.377 4.660 -0.220 0.000 0.291 6 W C 1.309 177.845 176.519 0.029 0.000 1.214 6 W CA 1.039 58.341 57.345 -0.071 0.000 1.228 6 W CB -1.496 27.993 29.460 0.048 0.000 1.135 6 W HN 0.523 nan 8.180 nan 0.000 0.537 7 W N 1.562 122.226 121.300 -1.060 0.000 2.519 7 W HA 0.077 4.610 4.660 -0.211 0.000 0.266 7 W C 1.505 177.854 176.519 -0.284 0.000 1.253 7 W CA 0.695 57.511 57.345 -0.882 0.000 1.274 7 W CB -1.282 27.525 29.460 -1.089 0.000 1.114 7 W HN -0.038 nan 8.180 nan 0.000 0.596 8 K N 0.756 120.858 120.400 -0.496 0.000 2.296 8 K HA 0.002 4.191 4.320 -0.217 0.000 0.200 8 K C 1.681 178.262 176.600 -0.031 0.000 1.048 8 K CA 1.029 57.037 56.287 -0.465 0.000 0.966 8 K CB 0.048 31.795 32.500 -1.255 0.000 0.754 8 K HN -0.062 nan 8.250 nan 0.000 0.466 9 S N 0.225 115.913 115.700 -0.019 0.000 2.539 9 S HA 0.208 4.548 4.470 -0.217 0.000 0.221 9 S C 0.203 174.924 174.600 0.202 0.000 0.987 9 S CA -0.438 57.823 58.200 0.100 0.000 0.929 9 S CB 0.692 63.921 63.200 0.049 0.000 0.832 9 S HN 0.276 nan 8.310 nan 0.000 0.492 10 A N 1.305 124.284 122.820 0.265 0.000 2.322 10 A HA 0.632 4.821 4.320 -0.217 0.000 0.269 10 A C -0.200 177.561 177.584 0.295 0.000 1.094 10 A CA -0.239 51.971 52.037 0.288 0.000 0.807 10 A CB 0.515 19.740 19.000 0.375 0.000 1.047 10 A HN 0.177 nan 8.150 nan 0.000 0.487 11 V N 2.333 122.358 119.914 0.185 0.000 2.357 11 V HA 0.377 4.367 4.120 -0.217 0.000 0.284 11 V C -0.867 175.300 176.094 0.121 0.000 1.018 11 V CA -0.083 62.336 62.300 0.199 0.000 0.841 11 V CB 0.426 32.345 31.823 0.159 0.000 0.991 11 V HN 0.692 nan 8.190 nan 0.000 0.437 12 F N 3.997 123.898 119.950 -0.082 0.000 2.399 12 F HA 0.568 4.976 4.527 -0.198 0.000 0.328 12 F C -0.289 175.556 175.800 0.075 0.000 1.084 12 F CA -0.537 57.361 58.000 -0.170 0.000 1.053 12 F CB 1.402 39.828 39.000 -0.957 0.000 1.209 12 F HN 0.445 nan 8.300 nan 0.000 0.502 13 Y N 2.235 122.670 120.300 0.224 0.000 2.391 13 Y HA 0.321 4.752 4.550 -0.198 0.000 0.341 13 Y C -0.655 175.407 175.900 0.271 0.000 0.965 13 Y CA -0.855 57.375 58.100 0.216 0.000 1.067 13 Y CB 1.342 39.857 38.460 0.091 0.000 1.199 13 Y HN 0.549 nan 8.280 nan 0.000 0.450 14 Q N 5.285 125.201 119.800 0.193 0.000 2.303 14 Q HA 0.573 4.782 4.340 -0.217 0.000 0.257 14 Q C -1.769 174.131 176.000 -0.167 0.000 0.941 14 Q CA -0.648 55.220 55.803 0.109 0.000 0.931 14 Q CB 1.148 29.998 28.738 0.185 0.000 1.215 14 Q HN 0.626 nan 8.270 nan 0.000 0.437 15 V N 5.152 124.959 119.914 -0.178 0.000 2.398 15 V HA 0.171 4.161 4.120 -0.217 0.000 0.286 15 V C -0.994 174.969 176.094 -0.218 0.000 1.026 15 V CA -0.674 61.451 62.300 -0.292 0.000 0.868 15 V CB 1.126 32.691 31.823 -0.430 0.000 0.982 15 V HN 0.702 nan 8.190 nan 0.000 0.443 16 Y N 8.528 128.703 120.300 -0.208 0.000 2.595 16 Y HA 0.391 4.804 4.550 -0.228 0.000 0.336 16 Y C -1.793 174.059 175.900 -0.080 0.000 0.996 16 Y CA -2.557 55.485 58.100 -0.098 0.000 1.260 16 Y CB 1.520 40.065 38.460 0.142 0.000 1.108 16 Y HN 0.530 nan 8.280 nan 0.000 0.509 17 P HA -0.275 nan 4.420 nan 0.000 0.216 17 P C 1.473 178.544 177.300 -0.382 0.000 1.154 17 P CA 1.810 64.600 63.100 -0.517 0.000 0.865 17 P CB 0.164 31.174 31.700 -1.149 0.000 0.789 18 R N -0.325 119.917 120.500 -0.431 0.000 2.170 18 R HA -0.079 4.130 4.340 -0.217 0.000 0.242 18 R C 0.736 177.200 176.300 0.274 0.000 1.145 18 R CA 1.716 57.720 56.100 -0.159 0.000 0.984 18 R CB -0.280 29.761 30.300 -0.431 0.000 0.869 18 R HN 0.124 nan 8.270 nan 0.000 0.455 19 S N -0.766 115.206 115.700 0.453 0.000 2.754 19 S HA 0.133 4.472 4.470 -0.217 0.000 0.247 19 S C -0.045 174.827 174.600 0.453 0.000 1.031 19 S CA -0.704 57.780 58.200 0.473 0.000 1.014 19 S CB 0.308 63.833 63.200 0.542 0.000 0.918 19 S HN 0.229 nan 8.310 nan 0.000 0.519 20 F N 2.717 122.907 119.950 0.401 0.000 2.202 20 F HA 0.533 4.936 4.527 -0.208 0.000 0.279 20 F C 0.409 176.629 175.800 0.699 0.000 1.077 20 F CA 0.688 58.926 58.000 0.397 0.000 1.193 20 F CB 0.268 39.376 39.000 0.180 0.000 1.090 20 F HN -0.043 nan 8.300 nan 0.000 0.516 21 K N 0.756 121.401 120.400 0.408 0.000 2.581 21 K HA 0.232 4.422 4.320 -0.217 0.000 0.249 21 K C -2.030 174.460 176.600 -0.182 0.000 0.966 21 K CA -0.565 55.739 56.287 0.029 0.000 0.811 21 K CB 1.091 33.369 32.500 -0.371 0.000 1.223 21 K HN 0.071 nan 8.250 nan 0.000 0.438 22 D N 1.623 121.672 120.400 -0.585 0.000 2.210 22 D HA 0.272 4.781 4.640 -0.217 0.000 0.249 22 D C 0.150 176.247 176.300 -0.338 0.000 1.078 22 D CA -0.210 53.496 54.000 -0.489 0.000 0.875 22 D CB 1.505 41.852 40.800 -0.756 0.000 1.175 22 D HN 0.624 nan 8.370 nan 0.000 0.440 23 T N -0.337 114.092 114.554 -0.208 0.000 3.043 23 T HA 0.096 4.316 4.350 -0.217 0.000 0.272 23 T C 0.644 175.273 174.700 -0.118 0.000 0.990 23 T CA -0.434 61.567 62.100 -0.164 0.000 0.897 23 T CB -0.183 68.610 68.868 -0.124 0.000 1.111 23 T HN 0.402 nan 8.240 nan 0.000 0.529 24 N N 0.770 119.405 118.700 -0.107 0.000 2.240 24 N HA 0.255 4.865 4.740 -0.217 0.000 0.240 24 N C 1.301 176.771 175.510 -0.067 0.000 1.277 24 N CA 0.165 53.172 53.050 -0.072 0.000 0.873 24 N CB 0.139 38.600 38.487 -0.044 0.000 1.222 24 N HN 0.458 nan 8.380 nan 0.000 0.507 25 G N 1.833 110.577 108.800 -0.093 0.000 2.153 25 G HA2 -0.336 3.494 3.960 -0.217 0.000 0.252 25 G HA3 -0.336 3.494 3.960 -0.217 0.000 0.252 25 G C 0.323 175.203 174.900 -0.033 0.000 0.994 25 G CA 0.659 45.717 45.100 -0.069 0.000 0.698 25 G HN 0.647 nan 8.290 nan 0.000 0.521 26 D N -0.294 120.091 120.400 -0.026 0.000 2.339 26 D HA 0.340 4.850 4.640 -0.217 0.000 0.217 26 D C 1.765 178.104 176.300 0.065 0.000 1.050 26 D CA 0.553 54.561 54.000 0.014 0.000 0.856 26 D CB -0.589 40.216 40.800 0.009 0.000 0.922 26 D HN 1.524 nan 8.370 nan 0.000 0.518 27 G N 0.430 109.267 108.800 0.061 0.000 2.162 27 G HA2 -0.260 3.570 3.960 -0.217 0.000 0.260 27 G HA3 -0.260 3.570 3.960 -0.217 0.000 0.260 27 G C 0.092 175.239 174.900 0.411 0.000 0.976 27 G CA 0.376 45.602 45.100 0.210 0.000 0.655 27 G HN 0.456 nan 8.290 nan 0.000 0.533 28 I N 0.841 121.543 120.570 0.220 0.000 2.509 28 I HA 0.576 4.615 4.170 -0.217 0.000 0.293 28 I C 1.104 177.316 176.117 0.158 0.000 1.020 28 I CA -0.679 60.773 61.300 0.253 0.000 1.088 28 I CB 1.934 39.974 38.000 0.066 0.000 1.267 28 I HN 0.128 nan 8.210 nan 0.000 0.430 29 G N 3.332 112.313 108.800 0.302 0.000 2.636 29 G HA2 0.442 4.272 3.960 -0.217 0.000 0.246 29 G HA3 0.442 4.272 3.960 -0.217 0.000 0.246 29 G C -1.024 173.841 174.900 -0.059 0.000 1.216 29 G CA -0.013 45.169 45.100 0.136 0.000 0.854 29 G HN 0.768 nan 8.290 nan 0.000 0.572 30 D N -1.784 118.546 120.400 -0.117 0.000 2.664 30 D HA 0.375 4.884 4.640 -0.217 0.000 0.292 30 D C 0.245 176.470 176.300 -0.126 0.000 1.214 30 D CA -0.818 53.079 54.000 -0.172 0.000 0.932 30 D CB 0.413 41.203 40.800 -0.017 0.000 1.420 30 D HN 0.148 nan 8.370 nan 0.000 0.471 31 F N 0.214 120.154 119.950 -0.017 0.000 2.171 31 F HA 0.061 4.456 4.527 -0.220 0.000 0.300 31 F C 2.162 177.946 175.800 -0.027 0.000 1.090 31 F CA 0.964 58.953 58.000 -0.019 0.000 1.293 31 F CB -0.490 38.541 39.000 0.053 0.000 1.013 31 F HN 0.271 nan 8.300 nan 0.000 0.486 32 K N -0.163 120.343 120.400 0.176 0.000 2.097 32 K HA -0.109 4.081 4.320 -0.217 0.000 0.206 32 K C 2.454 179.051 176.600 -0.005 0.000 1.049 32 K CA 1.166 57.488 56.287 0.058 0.000 0.933 32 K CB -0.881 31.634 32.500 0.024 0.000 0.717 32 K HN 0.368 nan 8.250 nan 0.000 0.442 33 G N 1.756 110.541 108.800 -0.024 0.000 2.421 33 G HA2 -0.252 3.578 3.960 -0.217 0.000 0.216 33 G HA3 -0.252 3.578 3.960 -0.217 0.000 0.216 33 G C 1.442 176.330 174.900 -0.019 0.000 1.171 33 G CA 0.591 45.635 45.100 -0.094 0.000 0.775 33 G HN 0.186 nan 8.290 nan 0.000 0.543 34 L N 0.974 122.273 121.223 0.126 0.000 2.046 34 L HA 0.023 4.233 4.340 -0.217 0.000 0.208 34 L C 2.792 179.723 176.870 0.102 0.000 1.077 34 L CA 2.647 57.625 54.840 0.230 0.000 0.747 34 L CB -1.062 41.098 42.059 0.168 0.000 0.896 34 L HN 0.169 nan 8.230 nan 0.000 0.432 35 T N -0.216 114.363 114.554 0.042 0.000 2.788 35 T HA -0.161 4.059 4.350 -0.217 0.000 0.268 35 T C 1.589 176.267 174.700 -0.036 0.000 1.044 35 T CA 1.682 63.775 62.100 -0.012 0.000 1.139 35 T CB -0.282 68.570 68.868 -0.027 0.000 0.867 35 T HN 0.505 nan 8.240 nan 0.000 0.454 36 E N 0.644 120.804 120.200 -0.066 0.000 2.409 36 E HA -0.049 4.171 4.350 -0.217 0.000 0.198 36 E C 1.377 177.892 176.600 -0.142 0.000 1.024 36 E CA 0.593 56.922 56.400 -0.118 0.000 0.861 36 E CB 0.114 29.710 29.700 -0.172 0.000 0.788 36 E HN 0.249 nan 8.360 nan 0.000 0.521 37 K N 0.421 120.761 120.400 -0.100 0.000 2.399 37 K HA 0.181 4.371 4.320 -0.217 0.000 0.204 37 K C 1.526 178.199 176.600 0.121 0.000 1.023 37 K CA -0.053 56.205 56.287 -0.049 0.000 1.127 37 K CB 0.509 32.940 32.500 -0.116 0.000 0.856 37 K HN 0.158 nan 8.250 nan 0.000 0.514 38 L N 0.474 121.725 121.223 0.047 0.000 2.201 38 L HA -0.146 4.064 4.340 -0.217 0.000 0.212 38 L C 1.402 178.284 176.870 0.020 0.000 1.105 38 L CA 0.995 55.848 54.840 0.023 0.000 0.775 38 L CB -0.177 41.867 42.059 -0.025 0.000 0.913 38 L HN 0.071 nan 8.230 nan 0.000 0.440 39 D N -0.633 119.785 120.400 0.030 0.000 2.144 39 D HA -0.224 4.286 4.640 -0.217 0.000 0.200 39 D C 1.862 178.206 176.300 0.074 0.000 0.978 39 D CA 1.109 55.127 54.000 0.029 0.000 0.833 39 D CB -0.082 40.732 40.800 0.023 0.000 0.961 39 D HN 0.312 nan 8.370 nan 0.000 0.470 40 Y N 1.488 121.803 120.300 0.024 0.000 2.145 40 Y HA -0.157 4.260 4.550 -0.222 0.000 0.286 40 Y C 2.118 178.069 175.900 0.084 0.000 1.145 40 Y CA 1.380 59.536 58.100 0.095 0.000 1.148 40 Y CB -0.442 38.123 38.460 0.175 0.000 0.981 40 Y HN -0.095 nan 8.280 nan 0.000 0.507 41 L N 0.079 121.253 121.223 -0.082 0.000 2.056 41 L HA -0.184 4.026 4.340 -0.217 0.000 0.207 41 L C 2.489 179.226 176.870 -0.222 0.000 1.078 41 L CA 1.765 56.432 54.840 -0.289 0.000 0.749 41 L CB -0.615 41.294 42.059 -0.251 0.000 0.901 41 L HN 0.119 nan 8.230 nan 0.000 0.433 42 K N 0.851 121.173 120.400 -0.129 0.000 2.057 42 K HA -0.105 4.085 4.320 -0.217 0.000 0.207 42 K C 1.950 178.491 176.600 -0.097 0.000 1.049 42 K CA 1.541 57.764 56.287 -0.106 0.000 0.931 42 K CB -0.728 31.727 32.500 -0.075 0.000 0.714 42 K HN 0.204 nan 8.250 nan 0.000 0.440 43 G N 0.617 109.370 108.800 -0.079 0.000 2.432 43 G HA2 -0.209 3.621 3.960 -0.217 0.000 0.219 43 G HA3 -0.209 3.621 3.960 -0.217 0.000 0.219 43 G C 1.349 176.220 174.900 -0.048 0.000 1.135 43 G CA 0.900 45.979 45.100 -0.035 0.000 0.767 43 G HN 0.357 nan 8.290 nan 0.000 0.550 44 L N 0.553 121.692 121.223 -0.140 0.000 2.291 44 L HA 0.303 4.513 4.340 -0.217 0.000 0.214 44 L C 1.893 178.682 176.870 -0.136 0.000 1.120 44 L CA 1.864 56.595 54.840 -0.181 0.000 0.799 44 L CB -0.088 41.813 42.059 -0.264 0.000 0.925 44 L HN 0.454 nan 8.230 nan 0.000 0.446 45 G N -1.113 107.616 108.800 -0.118 0.000 2.154 45 G HA2 -0.161 3.669 3.960 -0.217 0.000 0.186 45 G HA3 -0.161 3.669 3.960 -0.217 0.000 0.186 45 G C 0.083 174.930 174.900 -0.088 0.000 1.000 45 G CA -0.047 44.993 45.100 -0.099 0.000 0.664 45 G HN 0.151 nan 8.290 nan 0.000 0.513 46 I N 1.911 122.424 120.570 -0.095 0.000 2.556 46 I HA 0.203 4.242 4.170 -0.217 0.000 0.284 46 I C 0.870 176.921 176.117 -0.109 0.000 1.114 46 I CA -0.155 61.101 61.300 -0.072 0.000 1.418 46 I CB 0.856 38.795 38.000 -0.102 0.000 1.394 46 I HN 0.074 nan 8.210 nan 0.000 0.552 47 D N 4.580 124.911 120.400 -0.116 0.000 2.277 47 D HA 0.204 4.714 4.640 -0.217 0.000 0.209 47 D C 0.530 176.695 176.300 -0.226 0.000 0.970 47 D CA 0.722 54.631 54.000 -0.151 0.000 0.874 47 D CB 0.878 41.621 40.800 -0.095 0.000 0.982 47 D HN 0.615 nan 8.370 nan 0.000 0.504 48 A N 0.279 122.905 122.820 -0.323 0.000 2.574 48 A HA 0.637 4.826 4.320 -0.217 0.000 0.297 48 A C -1.321 176.158 177.584 -0.175 0.000 1.062 48 A CA -0.573 51.230 52.037 -0.390 0.000 0.686 48 A CB 1.408 19.853 19.000 -0.925 0.000 1.285 48 A HN -0.003 nan 8.150 nan 0.000 0.403 49 I N 0.958 121.564 120.570 0.059 0.000 2.530 49 I HA 0.455 4.495 4.170 -0.217 0.000 0.297 49 I C -1.007 175.407 176.117 0.495 0.000 1.011 49 I CA -0.411 61.044 61.300 0.259 0.000 1.107 49 I CB 1.966 40.032 38.000 0.110 0.000 1.285 49 I HN 0.807 nan 8.210 nan 0.000 0.436 50 W N 8.795 130.356 121.300 0.435 0.000 2.417 50 W HA 0.662 4.946 4.660 -0.628 0.000 0.315 50 W C -1.111 175.556 176.519 0.247 0.000 1.045 50 W CA -1.585 56.012 57.345 0.420 0.000 1.221 50 W CB 0.625 30.440 29.460 0.593 0.000 1.309 50 W HN 0.311 nan 8.180 nan 0.000 0.453 51 I N 3.322 123.986 120.570 0.157 0.000 2.498 51 I HA 0.517 4.557 4.170 -0.217 0.000 0.301 51 I C 0.176 176.170 176.117 -0.205 0.000 0.984 51 I CA -0.936 60.278 61.300 -0.143 0.000 1.204 51 I CB 1.233 39.220 38.000 -0.020 0.000 1.362 51 I HN 0.396 nan 8.210 nan 0.000 0.471 52 N N 4.443 122.925 118.700 -0.364 0.000 2.317 52 N HA 0.258 4.868 4.740 -0.217 0.000 0.245 52 N C -2.544 172.886 175.510 -0.132 0.000 1.294 52 N CA -0.679 52.216 53.050 -0.258 0.000 0.924 52 N CB -0.106 38.160 38.487 -0.368 0.000 1.186 52 N HN 0.498 nan 8.380 nan 0.000 0.495 53 P HA -0.106 nan 4.420 nan 0.000 0.261 53 P C -0.527 176.661 177.300 -0.188 0.000 1.165 53 P CA 0.897 63.871 63.100 -0.210 0.000 0.759 53 P CB 0.110 31.574 31.700 -0.392 0.000 0.772 54 H N 1.697 120.446 119.070 -0.535 0.000 2.567 54 H HA 0.216 4.639 4.556 -0.223 0.000 0.267 54 H C -0.606 174.436 175.328 -0.476 0.000 1.148 54 H CA -0.393 55.462 56.048 -0.322 0.000 1.031 54 H CB -0.509 29.218 29.762 -0.058 0.000 1.691 54 H HN 0.313 nan 8.280 nan 0.000 0.588 55 Y N 1.187 121.179 120.300 -0.513 0.000 2.488 55 Y HA 0.564 4.979 4.550 -0.225 0.000 0.325 55 Y C 0.862 176.566 175.900 -0.326 0.000 1.204 55 Y CA -0.921 56.927 58.100 -0.420 0.000 1.229 55 Y CB 0.702 38.889 38.460 -0.454 0.000 1.274 55 Y HN 0.200 nan 8.280 nan 0.000 0.493 56 A N 1.513 124.282 122.820 -0.084 0.000 2.584 56 A HA 0.371 4.560 4.320 -0.217 0.000 0.239 56 A C 0.306 177.773 177.584 -0.194 0.000 1.043 56 A CA 0.819 52.764 52.037 -0.153 0.000 0.756 56 A CB -0.485 18.429 19.000 -0.143 0.000 0.963 56 A HN 0.656 nan 8.150 nan 0.000 0.511 57 S N 2.607 118.185 115.700 -0.204 0.000 2.542 57 S HA 0.601 4.941 4.470 -0.217 0.000 0.276 57 S C -2.695 171.810 174.600 -0.160 0.000 1.148 57 S CA -0.758 57.333 58.200 -0.183 0.000 0.886 57 S CB 1.536 64.617 63.200 -0.198 0.000 1.109 57 S HN 0.302 nan 8.310 nan 0.000 0.458 58 P HA 0.224 nan 4.420 nan 0.000 0.237 58 P C -0.113 177.133 177.300 -0.090 0.000 1.178 58 P CA 0.354 63.398 63.100 -0.094 0.000 0.766 58 P CB -0.142 31.519 31.700 -0.065 0.000 0.876 59 N N -1.650 116.989 118.700 -0.101 0.000 2.747 59 N HA -0.140 4.469 4.740 -0.217 0.000 0.249 59 N C 0.894 176.383 175.510 -0.036 0.000 1.107 59 N CA 1.454 54.448 53.050 -0.094 0.000 0.707 59 N CB -1.806 36.590 38.487 -0.152 0.000 1.054 59 N HN 0.324 nan 8.380 nan 0.000 0.555 60 T N -4.155 110.395 114.554 -0.007 0.000 2.962 60 T HA -0.078 4.142 4.350 -0.217 0.000 0.270 60 T C 0.816 175.540 174.700 0.039 0.000 1.088 60 T CA 1.437 63.544 62.100 0.013 0.000 1.127 60 T CB 0.248 69.130 68.868 0.024 0.000 0.883 60 T HN 0.115 nan 8.240 nan 0.000 0.493 61 D N 1.160 121.613 120.400 0.088 0.000 2.895 61 D HA 0.203 4.713 4.640 -0.217 0.000 0.350 61 D C -0.636 175.791 176.300 0.212 0.000 1.389 61 D CA -0.671 53.429 54.000 0.168 0.000 0.812 61 D CB -1.352 39.630 40.800 0.304 0.000 1.164 61 D HN 0.418 nan 8.370 nan 0.000 0.455 62 N N 0.538 119.288 118.700 0.082 0.000 2.678 62 N HA -0.253 4.357 4.740 -0.217 0.000 0.268 62 N C 0.933 176.406 175.510 -0.061 0.000 1.010 62 N CA 0.499 53.550 53.050 0.001 0.000 0.784 62 N CB -0.571 37.976 38.487 0.100 0.000 0.905 62 N HN 0.534 nan 8.380 nan 0.000 0.552 63 G N -1.083 107.638 108.800 -0.131 0.000 2.258 63 G HA2 -0.378 3.452 3.960 -0.217 0.000 0.233 63 G HA3 -0.378 3.452 3.960 -0.217 0.000 0.233 63 G C 0.369 175.117 174.900 -0.253 0.000 1.006 63 G CA 0.266 45.215 45.100 -0.252 0.000 0.620 63 G HN 0.483 nan 8.290 nan 0.000 0.511 64 Y N 2.659 123.001 120.300 0.070 0.000 2.529 64 Y HA 0.253 4.668 4.550 -0.225 0.000 0.290 64 Y C 0.881 176.879 175.900 0.163 0.000 1.177 64 Y CA 0.691 58.869 58.100 0.131 0.000 1.305 64 Y CB 0.415 38.973 38.460 0.164 0.000 1.047 64 Y HN 0.424 nan 8.280 nan 0.000 0.522 65 D N 0.193 120.686 120.400 0.156 0.000 2.464 65 D HA 0.235 4.745 4.640 -0.217 0.000 0.243 65 D C -0.479 175.803 176.300 -0.030 0.000 1.104 65 D CA -0.130 53.941 54.000 0.118 0.000 0.883 65 D CB 0.538 41.396 40.800 0.095 0.000 1.050 65 D HN 0.131 nan 8.370 nan 0.000 0.524 66 I N 1.581 122.085 120.570 -0.110 0.000 2.331 66 I HA 0.052 4.092 4.170 -0.217 0.000 0.292 66 I C 1.435 177.364 176.117 -0.313 0.000 0.998 66 I CA -0.401 60.705 61.300 -0.324 0.000 1.267 66 I CB 1.632 39.221 38.000 -0.684 0.000 1.386 66 I HN 0.348 nan 8.210 nan 0.000 0.476 67 S N 2.447 117.980 115.700 -0.278 0.000 2.517 67 S HA 0.123 4.463 4.470 -0.217 0.000 0.214 67 S C 0.261 174.574 174.600 -0.478 0.000 0.991 67 S CA -0.141 57.896 58.200 -0.271 0.000 0.906 67 S CB 0.189 63.260 63.200 -0.216 0.000 0.789 67 S HN 0.705 nan 8.310 nan 0.000 0.513 68 D N -0.417 119.718 120.400 -0.442 0.000 2.591 68 D HA 0.222 4.732 4.640 -0.217 0.000 0.222 68 D C -0.896 175.232 176.300 -0.287 0.000 1.360 68 D CA -0.477 53.276 54.000 -0.412 0.000 0.967 68 D CB 0.646 41.263 40.800 -0.304 0.000 1.456 68 D HN 0.009 nan 8.370 nan 0.000 0.588 69 Y N 1.811 122.032 120.300 -0.131 0.000 2.583 69 Y HA 0.118 4.535 4.550 -0.222 0.000 0.293 69 Y C 1.961 177.970 175.900 0.182 0.000 1.157 69 Y CA 0.687 58.736 58.100 -0.085 0.000 1.315 69 Y CB 0.381 38.779 38.460 -0.105 0.000 1.021 69 Y HN 0.178 nan 8.280 nan 0.000 0.536 70 R N -0.067 120.479 120.500 0.078 0.000 2.509 70 R HA 0.153 4.362 4.340 -0.217 0.000 0.300 70 R C -0.432 175.854 176.300 -0.023 0.000 0.985 70 R CA 0.127 56.102 56.100 -0.209 0.000 1.092 70 R CB 0.565 30.416 30.300 -0.747 0.000 1.237 70 R HN 0.098 nan 8.270 nan 0.000 0.546 71 E N 0.886 121.173 120.200 0.145 0.000 2.317 71 E HA 0.200 4.420 4.350 -0.217 0.000 0.270 71 E C -0.902 175.822 176.600 0.206 0.000 0.885 71 E CA -0.766 55.712 56.400 0.131 0.000 0.760 71 E CB 2.894 32.597 29.700 0.006 0.000 1.227 71 E HN -0.185 nan 8.360 nan 0.000 0.434 72 V N 2.073 122.115 119.914 0.214 0.000 3.133 72 V HA 0.243 4.233 4.120 -0.217 0.000 0.305 72 V C 0.512 176.633 176.094 0.045 0.000 1.084 72 V CA -0.405 62.022 62.300 0.211 0.000 1.089 72 V CB 1.194 33.263 31.823 0.410 0.000 1.073 72 V HN 0.748 nan 8.190 nan 0.000 0.477 73 M N 5.102 124.648 119.600 -0.089 0.000 2.219 73 M HA 0.247 4.597 4.480 -0.217 0.000 0.353 73 M C 1.399 177.561 176.300 -0.229 0.000 1.304 73 M CA 0.593 55.711 55.300 -0.303 0.000 1.115 73 M CB 0.984 33.143 32.600 -0.735 0.000 1.664 73 M HN 0.960 nan 8.290 nan 0.000 0.459 74 K N 3.756 124.045 120.400 -0.186 0.000 2.074 74 K HA -0.202 3.988 4.320 -0.217 0.000 0.209 74 K C 1.339 177.870 176.600 -0.115 0.000 1.048 74 K CA 2.476 58.698 56.287 -0.108 0.000 0.926 74 K CB -1.026 31.414 32.500 -0.100 0.000 0.713 74 K HN 0.874 nan 8.250 nan 0.000 0.444 75 E N -0.773 119.292 120.200 -0.225 0.000 2.204 75 E HA -0.084 4.136 4.350 -0.217 0.000 0.195 75 E C 1.816 178.407 176.600 -0.015 0.000 0.990 75 E CA 1.214 57.518 56.400 -0.161 0.000 0.821 75 E CB -0.184 29.368 29.700 -0.247 0.000 0.750 75 E HN 0.761 nan 8.360 nan 0.000 0.477 76 Y N -1.075 119.088 120.300 -0.227 0.000 2.490 76 Y HA 0.351 4.768 4.550 -0.221 0.000 0.285 76 Y C 1.433 177.280 175.900 -0.089 0.000 1.117 76 Y CA 0.643 58.506 58.100 -0.395 0.000 1.262 76 Y CB 0.073 37.916 38.460 -1.029 0.000 1.043 76 Y HN 0.044 nan 8.280 nan 0.000 0.553 77 G N -0.594 108.344 108.800 0.231 0.000 2.288 77 G HA2 0.179 4.009 3.960 -0.217 0.000 0.227 77 G HA3 0.179 4.009 3.960 -0.217 0.000 0.227 77 G C -0.581 174.493 174.900 0.289 0.000 1.339 77 G CA -0.374 44.908 45.100 0.302 0.000 1.057 77 G HN 0.229 nan 8.290 nan 0.000 0.470 78 T N -2.574 112.145 114.554 0.275 0.000 2.905 78 T HA 0.545 4.764 4.350 -0.217 0.000 0.283 78 T C 1.389 176.223 174.700 0.224 0.000 1.031 78 T CA 0.434 62.656 62.100 0.202 0.000 1.002 78 T CB 1.705 70.647 68.868 0.124 0.000 1.200 78 T HN 0.950 nan 8.240 nan 0.000 0.560 79 M N 0.486 120.197 119.600 0.186 0.000 2.159 79 M HA 0.005 4.355 4.480 -0.217 0.000 0.263 79 M C 2.149 178.545 176.300 0.161 0.000 1.063 79 M CA 1.803 57.224 55.300 0.201 0.000 1.110 79 M CB -1.037 31.659 32.600 0.161 0.000 1.374 79 M HN 0.900 nan 8.290 nan 0.000 0.411 80 E N -0.422 119.842 120.200 0.107 0.000 2.085 80 E HA -0.242 3.977 4.350 -0.217 0.000 0.194 80 E C 1.361 177.981 176.600 0.034 0.000 0.994 80 E CA 1.707 58.144 56.400 0.063 0.000 0.801 80 E CB -0.108 29.620 29.700 0.047 0.000 0.743 80 E HN 0.540 nan 8.360 nan 0.000 0.453 81 D N -0.174 120.257 120.400 0.053 0.000 2.144 81 D HA -0.153 4.356 4.640 -0.217 0.000 0.200 81 D C 1.661 177.842 176.300 -0.199 0.000 0.978 81 D CA 0.720 54.721 54.000 0.003 0.000 0.833 81 D CB -0.339 40.552 40.800 0.152 0.000 0.961 81 D HN 0.227 nan 8.370 nan 0.000 0.470 82 F N 2.165 121.854 119.950 -0.435 0.000 2.102 82 F HA -0.183 4.210 4.527 -0.223 0.000 0.298 82 F C 1.751 177.372 175.800 -0.297 0.000 1.105 82 F CA 1.383 58.992 58.000 -0.652 0.000 1.239 82 F CB -0.044 38.714 39.000 -0.405 0.000 0.991 82 F HN -0.225 nan 8.300 nan 0.000 0.474 83 D N 0.074 120.455 120.400 -0.032 0.000 2.123 83 D HA -0.214 4.295 4.640 -0.217 0.000 0.196 83 D C 2.353 178.545 176.300 -0.180 0.000 0.992 83 D CA 1.276 55.227 54.000 -0.081 0.000 0.833 83 D CB -0.510 40.304 40.800 0.024 0.000 0.954 83 D HN 0.307 nan 8.370 nan 0.000 0.455 84 R N 0.169 120.577 120.500 -0.153 0.000 2.092 84 R HA -0.111 4.098 4.340 -0.217 0.000 0.231 84 R C 2.269 178.453 176.300 -0.194 0.000 1.119 84 R CA 0.621 56.639 56.100 -0.137 0.000 0.970 84 R CB -0.324 29.923 30.300 -0.088 0.000 0.864 84 R HN 0.160 nan 8.270 nan 0.000 0.440 85 L N 0.801 121.847 121.223 -0.294 0.000 2.012 85 L HA -0.152 4.058 4.340 -0.217 0.000 0.210 85 L C 2.100 178.767 176.870 -0.338 0.000 1.073 85 L CA 1.832 56.482 54.840 -0.317 0.000 0.748 85 L CB -0.337 41.453 42.059 -0.449 0.000 0.891 85 L HN 0.221 nan 8.230 nan 0.000 0.431 86 M N -0.868 118.456 119.600 -0.460 0.000 2.117 86 M HA -0.160 4.190 4.480 -0.217 0.000 0.262 86 M C 2.306 178.482 176.300 -0.207 0.000 1.065 86 M CA 1.755 56.841 55.300 -0.356 0.000 1.114 86 M CB -0.530 31.837 32.600 -0.389 0.000 1.361 86 M HN 0.489 nan 8.290 nan 0.000 0.408 87 A N 0.023 122.738 122.820 -0.175 0.000 1.902 87 A HA -0.150 4.040 4.320 -0.217 0.000 0.217 87 A C 1.989 179.509 177.584 -0.107 0.000 1.181 87 A CA 1.466 53.432 52.037 -0.117 0.000 0.623 87 A CB -0.507 18.437 19.000 -0.094 0.000 0.818 87 A HN 0.389 nan 8.150 nan 0.000 0.443 88 E N -0.084 120.046 120.200 -0.117 0.000 2.152 88 E HA -0.080 4.140 4.350 -0.217 0.000 0.192 88 E C 2.018 178.558 176.600 -0.099 0.000 0.983 88 E CA 0.634 56.976 56.400 -0.097 0.000 0.818 88 E CB -0.336 29.310 29.700 -0.091 0.000 0.758 88 E HN 0.680 nan 8.360 nan 0.000 0.467 89 L N 0.654 121.804 121.223 -0.122 0.000 2.056 89 L HA -0.157 4.053 4.340 -0.217 0.000 0.207 89 L C 2.654 179.458 176.870 -0.111 0.000 1.078 89 L CA 1.218 55.987 54.840 -0.118 0.000 0.749 89 L CB -0.292 41.686 42.059 -0.136 0.000 0.901 89 L HN 0.042 nan 8.230 nan 0.000 0.433 90 K N 0.471 120.805 120.400 -0.109 0.000 2.097 90 K HA -0.182 4.008 4.320 -0.217 0.000 0.206 90 K C 2.050 178.600 176.600 -0.084 0.000 1.049 90 K CA 1.252 57.481 56.287 -0.098 0.000 0.933 90 K CB 0.104 32.552 32.500 -0.087 0.000 0.717 90 K HN 0.178 nan 8.250 nan 0.000 0.442 91 K N -0.023 120.331 120.400 -0.076 0.000 2.280 91 K HA -0.126 4.063 4.320 -0.217 0.000 0.202 91 K C 1.608 178.169 176.600 -0.064 0.000 1.047 91 K CA 1.109 57.358 56.287 -0.064 0.000 0.942 91 K CB 0.024 32.490 32.500 -0.058 0.000 0.739 91 K HN 0.125 nan 8.250 nan 0.000 0.457 92 R N -0.419 120.037 120.500 -0.074 0.000 2.393 92 R HA 0.077 4.287 4.340 -0.217 0.000 0.244 92 R C 0.545 176.792 176.300 -0.088 0.000 0.920 92 R CA 0.324 56.379 56.100 -0.075 0.000 1.076 92 R CB 0.821 31.076 30.300 -0.075 0.000 1.119 92 R HN 0.269 nan 8.270 nan 0.000 0.524 93 G N 1.768 110.511 108.800 -0.095 0.000 2.198 93 G HA2 -0.309 3.520 3.960 -0.217 0.000 0.260 93 G HA3 -0.309 3.520 3.960 -0.217 0.000 0.260 93 G C 0.044 174.858 174.900 -0.143 0.000 1.025 93 G CA 0.388 45.421 45.100 -0.113 0.000 0.769 93 G HN 0.195 nan 8.290 nan 0.000 0.507 94 M N -0.814 118.700 119.600 -0.142 0.000 2.537 94 M HA 0.617 4.967 4.480 -0.217 0.000 0.324 94 M C 0.753 176.945 176.300 -0.179 0.000 1.187 94 M CA -0.606 54.597 55.300 -0.162 0.000 0.993 94 M CB 1.637 34.158 32.600 -0.132 0.000 1.666 94 M HN 0.165 nan 8.290 nan 0.000 0.461 95 R N 0.962 121.337 120.500 -0.207 0.000 2.832 95 R HA 0.747 4.957 4.340 -0.217 0.000 0.271 95 R C -1.532 174.745 176.300 -0.037 0.000 0.996 95 R CA -1.062 54.934 56.100 -0.173 0.000 0.977 95 R CB 1.837 31.932 30.300 -0.342 0.000 1.168 95 R HN 0.438 nan 8.270 nan 0.000 0.482 96 L N 2.272 123.522 121.223 0.044 0.000 2.322 96 L HA 0.505 4.714 4.340 -0.217 0.000 0.281 96 L C -0.826 176.219 176.870 0.291 0.000 1.014 96 L CA -0.350 54.571 54.840 0.134 0.000 0.815 96 L CB 1.701 43.783 42.059 0.039 0.000 1.247 96 L HN 0.660 nan 8.230 nan 0.000 0.421 97 M N 6.670 126.525 119.600 0.425 0.000 2.227 97 M HA 0.659 5.009 4.480 -0.217 0.000 0.335 97 M C -1.250 175.331 176.300 0.469 0.000 1.053 97 M CA -0.765 54.828 55.300 0.489 0.000 0.973 97 M CB 1.423 34.423 32.600 0.665 0.000 1.623 97 M HN 0.510 nan 8.290 nan 0.000 0.434 98 V N 1.003 121.128 119.914 0.351 0.000 2.975 98 V HA 0.601 4.591 4.120 -0.217 0.000 0.318 98 V C -0.472 175.804 176.094 0.303 0.000 1.077 98 V CA -0.810 61.694 62.300 0.341 0.000 1.000 98 V CB 1.691 33.667 31.823 0.256 0.000 1.066 98 V HN 0.813 nan 8.190 nan 0.000 0.452 99 D N 0.998 121.625 120.400 0.378 0.000 2.225 99 D HA 0.480 4.990 4.640 -0.217 0.000 0.248 99 D C -1.006 175.411 176.300 0.194 0.000 1.096 99 D CA 0.044 54.234 54.000 0.318 0.000 0.863 99 D CB 1.894 42.951 40.800 0.428 0.000 1.156 99 D HN 0.491 nan 8.370 nan 0.000 0.450 100 V N 4.166 124.067 119.914 -0.021 0.000 2.378 100 V HA 0.222 4.212 4.120 -0.217 0.000 0.288 100 V C 0.076 176.201 176.094 0.051 0.000 1.016 100 V CA -0.772 61.475 62.300 -0.089 0.000 0.840 100 V CB 1.804 33.365 31.823 -0.437 0.000 0.994 100 V HN 0.330 nan 8.190 nan 0.000 0.431 101 V N 7.187 127.158 119.914 0.095 0.000 2.239 101 V HA 0.373 4.363 4.120 -0.217 0.000 0.267 101 V C 0.582 176.736 176.094 0.099 0.000 1.056 101 V CA -0.068 62.305 62.300 0.121 0.000 0.830 101 V CB 0.710 32.612 31.823 0.131 0.000 1.090 101 V HN 0.865 nan 8.190 nan 0.000 0.459 102 I N -0.174 120.471 120.570 0.125 0.000 3.966 102 I HA 0.347 4.386 4.170 -0.217 0.000 0.324 102 I C 1.275 177.455 176.117 0.104 0.000 1.517 102 I CA 0.083 61.424 61.300 0.067 0.000 1.117 102 I CB 0.192 38.221 38.000 0.047 0.000 1.190 102 I HN 0.472 nan 8.210 nan 0.000 0.466 103 N N 2.193 120.979 118.700 0.142 0.000 2.354 103 N HA -0.078 4.532 4.740 -0.217 0.000 0.179 103 N C 0.049 175.749 175.510 0.318 0.000 1.021 103 N CA 0.870 54.132 53.050 0.354 0.000 0.887 103 N CB 0.297 39.129 38.487 0.575 0.000 0.974 103 N HN 0.690 nan 8.380 nan 0.000 0.437 104 H N -2.304 116.948 119.070 0.303 0.000 3.014 104 H HA 0.363 4.784 4.556 -0.224 0.000 0.337 104 H C -1.148 174.348 175.328 0.280 0.000 1.320 104 H CA -0.793 55.422 56.048 0.278 0.000 1.128 104 H CB 1.120 31.049 29.762 0.278 0.000 1.862 104 H HN 0.050 nan 8.280 nan 0.000 0.536 105 S N 0.289 116.232 115.700 0.406 0.000 2.806 105 S HA 0.486 4.825 4.470 -0.217 0.000 0.315 105 S C -0.074 174.641 174.600 0.193 0.000 1.127 105 S CA -0.542 57.828 58.200 0.284 0.000 0.918 105 S CB 1.882 65.260 63.200 0.296 0.000 1.240 105 S HN 0.784 nan 8.310 nan 0.000 0.552 106 S N -0.085 115.663 115.700 0.081 0.000 2.603 106 S HA 0.204 4.544 4.470 -0.217 0.000 0.268 106 S C 0.602 175.153 174.600 -0.082 0.000 1.317 106 S CA 0.017 58.218 58.200 0.001 0.000 1.012 106 S CB 0.137 63.318 63.200 -0.033 0.000 0.926 106 S HN 0.780 nan 8.310 nan 0.000 0.539 107 D N 1.754 122.027 120.400 -0.212 0.000 2.363 107 D HA -0.025 4.484 4.640 -0.217 0.000 0.226 107 D C 0.934 177.255 176.300 0.035 0.000 1.020 107 D CA 0.492 54.274 54.000 -0.363 0.000 0.892 107 D CB -0.046 40.491 40.800 -0.438 0.000 0.900 107 D HN 0.459 nan 8.370 nan 0.000 0.531 108 Q N -0.305 119.499 119.800 0.007 0.000 2.356 108 Q HA 0.006 4.216 4.340 -0.217 0.000 0.205 108 Q C 0.510 176.499 176.000 -0.018 0.000 0.901 108 Q CA -0.062 55.742 55.803 0.001 0.000 0.938 108 Q CB -0.163 28.545 28.738 -0.050 0.000 1.081 108 Q HN 0.557 nan 8.270 nan 0.000 0.517 109 H N 2.090 121.130 119.070 -0.050 0.000 2.897 109 H HA -0.025 4.400 4.556 -0.218 0.000 0.347 109 H C 0.857 176.144 175.328 -0.068 0.000 1.068 109 H CA 0.594 56.576 56.048 -0.111 0.000 1.426 109 H CB 1.044 30.769 29.762 -0.061 0.000 1.410 109 H HN 0.015 nan 8.280 nan 0.000 0.597 110 E N 3.670 123.669 120.200 -0.335 0.000 2.204 110 E HA -0.184 4.036 4.350 -0.217 0.000 0.195 110 E C 1.968 178.609 176.600 0.068 0.000 0.990 110 E CA 0.638 56.948 56.400 -0.150 0.000 0.821 110 E CB -0.052 29.481 29.700 -0.278 0.000 0.750 110 E HN 0.688 nan 8.360 nan 0.000 0.477 111 W N -0.069 121.450 121.300 0.364 0.000 2.363 111 W HA -0.111 4.418 4.660 -0.220 0.000 0.296 111 W C 2.151 178.806 176.519 0.227 0.000 1.212 111 W CA 0.225 57.636 57.345 0.110 0.000 1.260 111 W CB -1.299 28.376 29.460 0.358 0.000 1.131 111 W HN 0.072 nan 8.180 nan 0.000 0.530 112 F N 1.419 121.563 119.950 0.323 0.000 2.206 112 F HA -0.086 4.312 4.527 -0.214 0.000 0.298 112 F C 2.181 177.951 175.800 -0.050 0.000 1.090 112 F CA 1.548 59.481 58.000 -0.112 0.000 1.323 112 F CB -0.327 38.450 39.000 -0.372 0.000 1.028 112 F HN -0.258 nan 8.300 nan 0.000 0.492 113 K N -0.502 119.896 120.400 -0.005 0.000 2.097 113 K HA -0.127 4.063 4.320 -0.217 0.000 0.206 113 K C 2.240 178.747 176.600 -0.155 0.000 1.049 113 K CA 1.567 57.796 56.287 -0.097 0.000 0.933 113 K CB -0.342 32.127 32.500 -0.051 0.000 0.717 113 K HN 0.179 nan 8.250 nan 0.000 0.442 114 S N 0.520 116.145 115.700 -0.125 0.000 2.357 114 S HA -0.111 4.229 4.470 -0.217 0.000 0.221 114 S C 2.058 176.606 174.600 -0.087 0.000 1.031 114 S CA 1.056 59.194 58.200 -0.104 0.000 0.982 114 S CB -0.164 62.931 63.200 -0.175 0.000 0.853 114 S HN 0.288 nan 8.310 nan 0.000 0.458 115 S N 2.071 117.743 115.700 -0.047 0.000 2.374 115 S HA -0.218 4.122 4.470 -0.217 0.000 0.227 115 S C 1.997 176.402 174.600 -0.325 0.000 1.037 115 S CA 1.694 59.885 58.200 -0.015 0.000 1.024 115 S CB -0.310 63.056 63.200 0.276 0.000 0.861 115 S HN 0.648 nan 8.310 nan 0.000 0.456 116 R N 0.671 120.860 120.500 -0.520 0.000 2.280 116 R HA 0.238 4.447 4.340 -0.217 0.000 0.207 116 R C 2.155 178.163 176.300 -0.485 0.000 1.043 116 R CA 1.014 56.713 56.100 -0.668 0.000 1.006 116 R CB -0.551 29.397 30.300 -0.586 0.000 0.885 116 R HN 0.351 nan 8.270 nan 0.000 0.467 117 A N 1.333 123.959 122.820 -0.324 0.000 1.933 117 A HA -0.074 4.115 4.320 -0.217 0.000 0.218 117 A C 1.049 178.501 177.584 -0.220 0.000 1.175 117 A CA 1.294 53.197 52.037 -0.223 0.000 0.628 117 A CB -0.131 18.781 19.000 -0.148 0.000 0.814 117 A HN 0.635 nan 8.150 nan 0.000 0.444 118 S N -3.691 111.857 115.700 -0.252 0.000 2.595 118 S HA 0.416 4.755 4.470 -0.217 0.000 0.270 118 S C -0.096 174.368 174.600 -0.226 0.000 1.145 118 S CA -0.319 57.755 58.200 -0.210 0.000 0.825 118 S CB 0.888 64.009 63.200 -0.132 0.000 1.107 118 S HN 0.175 nan 8.310 nan 0.000 0.461 119 K N 0.386 120.680 120.400 -0.176 0.000 2.283 119 K HA -0.056 4.134 4.320 -0.217 0.000 0.202 119 K C 0.706 177.256 176.600 -0.083 0.000 1.048 119 K CA 1.621 57.827 56.287 -0.135 0.000 0.948 119 K CB -0.258 32.195 32.500 -0.079 0.000 0.742 119 K HN 0.764 nan 8.250 nan 0.000 0.458 120 D N -0.310 120.043 120.400 -0.078 0.000 2.342 120 D HA -0.070 4.440 4.640 -0.217 0.000 0.221 120 D C 0.115 176.376 176.300 -0.064 0.000 1.101 120 D CA -0.203 53.763 54.000 -0.057 0.000 0.837 120 D CB -0.402 40.370 40.800 -0.047 0.000 0.938 120 D HN -0.063 nan 8.370 nan 0.000 0.508 121 N N 1.484 120.138 118.700 -0.076 0.000 2.492 121 N HA 0.006 4.615 4.740 -0.217 0.000 0.260 121 N C -1.621 173.842 175.510 -0.079 0.000 1.215 121 N CA -0.976 52.038 53.050 -0.058 0.000 0.923 121 N CB 1.617 40.073 38.487 -0.052 0.000 1.092 121 N HN -0.169 nan 8.380 nan 0.000 0.448 122 P HA -0.081 nan 4.420 nan 0.000 0.221 122 P C 0.012 177.003 177.300 -0.516 0.000 1.145 122 P CA 1.390 64.304 63.100 -0.309 0.000 0.795 122 P CB 0.021 31.482 31.700 -0.400 0.000 0.775 123 Y N -2.168 117.992 120.300 -0.234 0.000 2.458 123 Y HA 0.196 4.616 4.550 -0.218 0.000 0.256 123 Y C 2.294 178.170 175.900 -0.040 0.000 1.159 123 Y CA -0.317 57.546 58.100 -0.394 0.000 1.261 123 Y CB -0.168 38.034 38.460 -0.430 0.000 1.119 123 Y HN -0.253 nan 8.280 nan 0.000 0.524 124 R N 1.260 121.811 120.500 0.084 0.000 2.096 124 R HA -0.165 4.045 4.340 -0.217 0.000 0.240 124 R C 0.751 177.254 176.300 0.338 0.000 1.139 124 R CA 2.127 58.318 56.100 0.151 0.000 0.952 124 R CB -0.507 29.805 30.300 0.021 0.000 0.854 124 R HN 0.128 nan 8.270 nan 0.000 0.436 125 D N -0.600 119.930 120.400 0.217 0.000 2.323 125 D HA -0.051 4.459 4.640 -0.217 0.000 0.239 125 D C 0.362 176.725 176.300 0.105 0.000 1.129 125 D CA 0.275 54.377 54.000 0.169 0.000 0.865 125 D CB -0.029 40.814 40.800 0.071 0.000 0.913 125 D HN 0.281 nan 8.370 nan 0.000 0.517 126 Y N -0.542 119.716 120.300 -0.069 0.000 2.583 126 Y HA 0.027 4.447 4.550 -0.217 0.000 0.293 126 Y C 0.146 175.635 175.900 -0.685 0.000 1.157 126 Y CA 0.238 58.112 58.100 -0.377 0.000 1.315 126 Y CB -0.096 38.194 38.460 -0.284 0.000 1.021 126 Y HN -0.053 nan 8.280 nan 0.000 0.536 127 Y N -2.843 117.523 120.300 0.110 0.000 2.705 127 Y HA 0.462 4.881 4.550 -0.219 0.000 0.332 127 Y C -1.191 174.597 175.900 -0.185 0.000 1.157 127 Y CA -2.131 55.968 58.100 -0.003 0.000 1.091 127 Y CB 0.687 39.281 38.460 0.224 0.000 1.301 127 Y HN -0.397 nan 8.280 nan 0.000 0.488 128 F N 0.685 120.768 119.950 0.223 0.000 2.361 128 F HA 0.364 4.760 4.527 -0.219 0.000 0.364 128 F C -1.145 174.739 175.800 0.140 0.000 1.117 128 F CA -0.840 57.312 58.000 0.253 0.000 1.071 128 F CB 0.541 39.691 39.000 0.251 0.000 1.188 128 F HN 0.223 nan 8.300 nan 0.000 0.464 129 W N 4.526 126.167 121.300 0.568 0.000 2.587 129 W HA 0.733 5.265 4.660 -0.214 0.000 0.324 129 W C -0.246 176.489 176.519 0.360 0.000 1.040 129 W CA -0.707 56.917 57.345 0.466 0.000 1.222 129 W CB 1.460 31.110 29.460 0.317 0.000 1.381 129 W HN 0.165 nan 8.180 nan 0.000 0.483 130 R N 1.459 122.239 120.500 0.467 0.000 2.707 130 R HA 0.259 4.469 4.340 -0.217 0.000 0.272 130 R C -1.167 175.208 176.300 0.125 0.000 1.011 130 R CA -1.085 55.119 56.100 0.174 0.000 0.893 130 R CB 1.583 31.778 30.300 -0.174 0.000 1.233 130 R HN 0.403 nan 8.270 nan 0.000 0.464 131 D N 0.304 120.744 120.400 0.067 0.000 2.372 131 D HA 0.275 4.785 4.640 -0.217 0.000 0.243 131 D C 0.687 176.950 176.300 -0.062 0.000 1.121 131 D CA 0.485 54.529 54.000 0.073 0.000 0.898 131 D CB 0.873 41.696 40.800 0.039 0.000 1.202 131 D HN 0.572 nan 8.370 nan 0.000 0.428 132 G N -0.236 108.581 108.800 0.029 0.000 2.616 132 G HA2 0.562 4.392 3.960 -0.217 0.000 0.268 132 G HA3 0.562 4.392 3.960 -0.217 0.000 0.268 132 G C -0.429 174.367 174.900 -0.173 0.000 1.213 132 G CA -0.268 44.689 45.100 -0.237 0.000 0.926 132 G HN 0.594 nan 8.290 nan 0.000 0.523 133 K N -1.911 118.361 120.400 -0.214 0.000 2.426 133 K HA 0.684 4.873 4.320 -0.217 0.000 0.251 133 K C 0.294 176.816 176.600 -0.130 0.000 0.941 133 K CA 0.542 56.743 56.287 -0.143 0.000 0.808 133 K CB 0.487 32.900 32.500 -0.145 0.000 1.265 133 K HN 2.156 nan 8.250 nan 0.000 0.432 134 D N -0.461 119.874 120.400 -0.108 0.000 2.702 134 D HA 0.215 4.724 4.640 -0.217 0.000 0.233 134 D C 1.846 177.973 176.300 -0.289 0.000 1.164 134 D CA 2.398 56.323 54.000 -0.124 0.000 0.638 134 D CB -1.978 38.788 40.800 -0.056 0.000 1.041 134 D HN 2.508 nan 8.370 nan 0.000 0.422 135 G N -1.664 106.962 108.800 -0.290 0.000 2.189 135 G HA2 -0.232 3.598 3.960 -0.217 0.000 0.267 135 G HA3 -0.232 3.598 3.960 -0.217 0.000 0.267 135 G C 0.440 174.978 174.900 -0.604 0.000 0.975 135 G CA 1.480 46.317 45.100 -0.438 0.000 0.644 135 G HN 1.443 nan 8.290 nan 0.000 0.537 136 H N -0.475 118.569 119.070 -0.043 0.000 3.971 136 H HA 0.558 4.984 4.556 -0.217 0.000 0.370 136 H C 0.280 175.441 175.328 -0.279 0.000 1.647 136 H CA -0.442 55.562 56.048 -0.073 0.000 1.211 136 H CB -0.134 29.582 29.762 -0.076 0.000 1.343 136 H HN 0.233 nan 8.280 nan 0.000 0.748 137 E N 1.128 121.173 120.200 -0.258 0.000 2.409 137 E HA 0.068 4.288 4.350 -0.217 0.000 0.257 137 E C -1.621 174.503 176.600 -0.794 0.000 1.150 137 E CA -1.147 54.773 56.400 -0.799 0.000 0.942 137 E CB 0.027 29.453 29.700 -0.456 0.000 0.979 137 E HN 0.261 nan 8.360 nan 0.000 0.447 138 P HA -0.159 nan 4.420 nan 0.000 0.216 138 P C -0.477 176.416 177.300 -0.679 0.000 1.153 138 P CA 1.734 64.209 63.100 -1.041 0.000 0.858 138 P CB 0.167 30.775 31.700 -1.819 0.000 0.789 139 N N -3.365 114.950 118.700 -0.642 0.000 3.364 139 N HA 0.043 4.653 4.740 -0.217 0.000 0.294 139 N C -0.503 174.937 175.510 -0.117 0.000 1.562 139 N CA -0.781 52.095 53.050 -0.289 0.000 0.862 139 N CB -0.720 37.600 38.487 -0.278 0.000 1.691 139 N HN -0.268 nan 8.380 nan 0.000 0.572 140 N N -1.288 117.411 118.700 -0.002 0.000 2.362 140 N HA 0.041 4.651 4.740 -0.217 0.000 0.211 140 N C -0.784 174.830 175.510 0.173 0.000 1.170 140 N CA -0.178 52.910 53.050 0.063 0.000 0.828 140 N CB -0.570 37.941 38.487 0.040 0.000 1.034 140 N HN 0.393 nan 8.380 nan 0.000 0.475 141 Y N 2.135 122.494 120.300 0.098 0.000 2.620 141 Y HA 0.203 4.625 4.550 -0.214 0.000 0.330 141 Y C -1.831 173.948 175.900 -0.202 0.000 1.186 141 Y CA -2.456 55.649 58.100 0.007 0.000 1.467 141 Y CB 0.035 38.533 38.460 0.064 0.000 1.262 141 Y HN 0.185 nan 8.280 nan 0.000 0.550 142 P HA 0.203 nan 4.420 nan 0.000 0.287 142 P C -0.745 176.111 177.300 -0.741 0.000 1.279 142 P CA -0.671 62.092 63.100 -0.563 0.000 0.867 142 P CB 2.118 33.334 31.700 -0.807 0.000 1.127 143 S N 0.610 116.002 115.700 -0.515 0.000 2.541 143 S HA 0.343 4.683 4.470 -0.217 0.000 0.283 143 S C 0.815 175.235 174.600 -0.299 0.000 1.196 143 S CA -0.530 57.414 58.200 -0.425 0.000 1.062 143 S CB -0.166 62.918 63.200 -0.193 0.000 1.009 143 S HN 0.209 nan 8.310 nan 0.000 0.502 144 F N 2.461 122.293 119.950 -0.196 0.000 2.333 144 F HA 0.127 4.537 4.527 -0.194 0.000 0.300 144 F C 0.985 176.908 175.800 0.204 0.000 1.083 144 F CA 0.746 58.742 58.000 -0.007 0.000 1.395 144 F CB -0.090 38.669 39.000 -0.400 0.000 1.056 144 F HN 0.547 nan 8.300 nan 0.000 0.529 145 F N 0.256 120.312 119.950 0.176 0.000 2.684 145 F HA 0.538 4.927 4.527 -0.230 0.000 0.298 145 F C 0.888 176.716 175.800 0.047 0.000 1.120 145 F CA -0.684 57.365 58.000 0.083 0.000 1.332 145 F CB -0.247 38.824 39.000 0.117 0.000 0.986 145 F HN -0.109 nan 8.300 nan 0.000 0.524 146 G N -0.471 108.464 108.800 0.226 0.000 3.226 146 G HA2 0.471 4.301 3.960 -0.217 0.000 0.685 146 G HA3 0.471 4.301 3.960 -0.217 0.000 0.685 146 G C 0.094 175.047 174.900 0.088 0.000 1.207 146 G CA -0.358 44.825 45.100 0.140 0.000 0.877 146 G HN 0.954 nan 8.290 nan 0.000 0.585 147 G N 0.403 109.221 108.800 0.029 0.000 2.601 147 G HA2 0.226 4.055 3.960 -0.217 0.000 0.252 147 G HA3 0.226 4.055 3.960 -0.217 0.000 0.252 147 G C 0.809 175.681 174.900 -0.046 0.000 1.294 147 G CA 0.838 45.940 45.100 0.004 0.000 0.912 147 G HN 2.399 nan 8.290 nan 0.000 0.574 148 S N -0.170 115.519 115.700 -0.018 0.000 2.585 148 S HA 0.552 4.892 4.470 -0.217 0.000 0.273 148 S C 1.487 175.965 174.600 -0.204 0.000 1.339 148 S CA 0.765 58.932 58.200 -0.055 0.000 1.028 148 S CB 1.075 64.304 63.200 0.049 0.000 0.906 148 S HN 2.140 nan 8.310 nan 0.000 0.528 149 A N 3.796 126.393 122.820 -0.372 0.000 2.259 149 A HA 0.268 4.458 4.320 -0.217 0.000 0.208 149 A C -0.317 176.647 177.584 -1.033 0.000 1.201 149 A CA -0.403 51.108 52.037 -0.876 0.000 0.824 149 A CB -0.300 18.327 19.000 -0.622 0.000 0.838 149 A HN 0.771 nan 8.150 nan 0.000 0.485 150 W N -0.832 120.280 121.300 -0.314 0.000 2.600 150 W HA 0.583 5.116 4.660 -0.212 0.000 0.325 150 W C -0.199 176.354 176.519 0.056 0.000 1.034 150 W CA -0.554 56.700 57.345 -0.151 0.000 1.226 150 W CB 1.223 30.553 29.460 -0.216 0.000 1.379 150 W HN 0.141 nan 8.180 nan 0.000 0.466 151 E N 3.273 123.558 120.200 0.141 0.000 2.191 151 E HA 0.275 4.495 4.350 -0.217 0.000 0.263 151 E C -0.893 175.693 176.600 -0.023 0.000 0.881 151 E CA -0.826 55.541 56.400 -0.056 0.000 0.757 151 E CB 1.119 30.464 29.700 -0.592 0.000 1.147 151 E HN 0.284 nan 8.360 nan 0.000 0.414 152 K N 3.081 123.432 120.400 -0.082 0.000 2.298 152 K HA 0.125 4.315 4.320 -0.217 0.000 0.280 152 K C -0.911 175.696 176.600 0.012 0.000 1.032 152 K CA -0.301 55.745 56.287 -0.401 0.000 0.958 152 K CB 0.619 32.664 32.500 -0.759 0.000 0.978 152 K HN 0.466 nan 8.250 nan 0.000 0.472 153 D N 5.616 126.116 120.400 0.167 0.000 2.440 153 D HA 0.185 4.695 4.640 -0.217 0.000 0.239 153 D C -1.700 174.644 176.300 0.074 0.000 1.084 153 D CA -2.406 51.745 54.000 0.253 0.000 0.843 153 D CB 1.674 42.777 40.800 0.506 0.000 1.097 153 D HN 0.298 nan 8.370 nan 0.000 0.531 154 P HA -0.122 nan 4.420 nan 0.000 0.222 154 P C 1.467 178.751 177.300 -0.027 0.000 1.147 154 P CA 0.313 63.408 63.100 -0.009 0.000 0.790 154 P CB 0.566 32.266 31.700 -0.002 0.000 0.780 155 V N 0.909 120.803 119.914 -0.033 0.000 2.469 155 V HA -0.176 3.814 4.120 -0.217 0.000 0.251 155 V C 2.450 178.476 176.094 -0.114 0.000 1.064 155 V CA 2.675 64.928 62.300 -0.078 0.000 1.066 155 V CB -1.657 30.100 31.823 -0.109 0.000 0.667 155 V HN 0.399 nan 8.190 nan 0.000 0.461 156 T N -5.208 109.267 114.554 -0.131 0.000 2.986 156 T HA 0.423 4.642 4.350 -0.217 0.000 0.264 156 T C 1.478 176.137 174.700 -0.068 0.000 0.964 156 T CA 0.903 62.919 62.100 -0.140 0.000 0.895 156 T CB 1.096 69.805 68.868 -0.265 0.000 1.163 156 T HN 0.876 nan 8.240 nan 0.000 0.517 157 G N 1.341 110.116 108.800 -0.041 0.000 2.179 157 G HA2 -0.243 3.586 3.960 -0.217 0.000 0.260 157 G HA3 -0.243 3.586 3.960 -0.217 0.000 0.260 157 G C -0.081 174.820 174.900 0.001 0.000 0.977 157 G CA 0.291 45.373 45.100 -0.030 0.000 0.641 157 G HN 0.689 nan 8.290 nan 0.000 0.533 158 Q N -1.083 118.773 119.800 0.093 0.000 2.195 158 Q HA 0.674 4.883 4.340 -0.217 0.000 0.250 158 Q C -0.772 175.464 176.000 0.393 0.000 0.988 158 Q CA -0.839 55.129 55.803 0.276 0.000 0.911 158 Q CB 1.060 30.029 28.738 0.386 0.000 1.258 158 Q HN 0.313 nan 8.270 nan 0.000 0.475 159 Y N 0.207 120.745 120.300 0.396 0.000 2.387 159 Y HA 0.293 4.712 4.550 -0.218 0.000 0.336 159 Y C -0.521 175.655 175.900 0.461 0.000 1.067 159 Y CA -0.884 57.441 58.100 0.376 0.000 1.114 159 Y CB 0.837 39.407 38.460 0.183 0.000 1.208 159 Y HN 0.446 nan 8.280 nan 0.000 0.458 160 Y N 1.021 121.470 120.300 0.248 0.000 2.420 160 Y HA 0.711 5.130 4.550 -0.219 0.000 0.334 160 Y C -1.172 174.729 175.900 0.002 0.000 1.094 160 Y CA -1.875 56.077 58.100 -0.246 0.000 1.126 160 Y CB 0.782 38.631 38.460 -1.018 0.000 1.217 160 Y HN 0.515 nan 8.280 nan 0.000 0.462 161 L N 4.431 125.576 121.223 -0.131 0.000 2.326 161 L HA 0.446 4.656 4.340 -0.217 0.000 0.278 161 L C -0.934 175.800 176.870 -0.226 0.000 1.092 161 L CA -0.280 54.114 54.840 -0.744 0.000 0.810 161 L CB 0.231 41.638 42.059 -1.087 0.000 1.153 161 L HN 0.948 nan 8.230 nan 0.000 0.439 162 H N 2.379 121.196 119.070 -0.420 0.000 3.240 162 H HA 0.329 4.754 4.556 -0.219 0.000 0.326 162 H C -0.703 174.504 175.328 -0.201 0.000 1.015 162 H CA -0.690 55.245 56.048 -0.188 0.000 1.504 162 H CB -0.013 29.729 29.762 -0.033 0.000 1.754 162 H HN 0.477 nan 8.280 nan 0.000 0.505 163 Y N 2.060 122.181 120.300 -0.299 0.000 2.293 163 Y HA -0.011 4.407 4.550 -0.220 0.000 0.291 163 Y C 0.490 176.034 175.900 -0.594 0.000 1.137 163 Y CA 0.487 58.277 58.100 -0.516 0.000 1.202 163 Y CB -0.357 37.842 38.460 -0.436 0.000 0.990 163 Y HN 0.514 nan 8.280 nan 0.000 0.537 164 F N -1.153 118.814 119.950 0.027 0.000 2.589 164 F HA 0.523 4.924 4.527 -0.209 0.000 0.207 164 F C 1.694 177.534 175.800 0.067 0.000 1.028 164 F CA -0.583 57.257 58.000 -0.267 0.000 1.009 164 F CB -0.901 37.742 39.000 -0.595 0.000 2.173 164 F HN -0.222 nan 8.300 nan 0.000 0.637 165 G N -0.310 108.743 108.800 0.422 0.000 2.636 165 G HA2 0.170 4.000 3.960 -0.217 0.000 0.246 165 G HA3 0.170 4.000 3.960 -0.217 0.000 0.246 165 G C 0.562 175.511 174.900 0.081 0.000 1.216 165 G CA -0.463 44.886 45.100 0.414 0.000 0.854 165 G HN 0.454 nan 8.290 nan 0.000 0.572 166 R N -0.473 119.924 120.500 -0.170 0.000 2.152 166 R HA -0.088 4.122 4.340 -0.217 0.000 0.232 166 R C 1.953 178.138 176.300 -0.192 0.000 1.117 166 R CA 1.293 57.045 56.100 -0.579 0.000 0.981 166 R CB 0.005 30.119 30.300 -0.310 0.000 0.870 166 R HN 0.597 nan 8.270 nan 0.000 0.451 167 Q N 0.033 119.795 119.800 -0.064 0.000 2.212 167 Q HA 0.066 4.276 4.340 -0.217 0.000 0.213 167 Q C -0.256 175.712 176.000 -0.053 0.000 0.874 167 Q CA 0.148 55.915 55.803 -0.060 0.000 0.965 167 Q CB 0.912 29.639 28.738 -0.019 0.000 1.074 167 Q HN 0.232 nan 8.270 nan 0.000 0.473 168 Q N 1.681 121.474 119.800 -0.012 0.000 3.075 168 Q HA 0.218 4.428 4.340 -0.217 0.000 0.318 168 Q C -2.484 173.574 176.000 0.097 0.000 0.907 168 Q CA -1.814 54.023 55.803 0.056 0.000 0.882 168 Q CB 1.224 29.972 28.738 0.017 0.000 1.386 168 Q HN 0.129 nan 8.270 nan 0.000 0.408 169 P HA -0.033 nan 4.420 nan 0.000 0.268 169 P C -0.615 176.885 177.300 0.333 0.000 1.204 169 P CA 0.023 63.144 63.100 0.036 0.000 0.768 169 P CB 0.915 32.203 31.700 -0.688 0.000 0.842 170 D N 2.021 122.619 120.400 0.330 0.000 2.424 170 D HA 0.169 4.679 4.640 -0.217 0.000 0.244 170 D C 0.417 176.928 176.300 0.351 0.000 1.134 170 D CA 0.200 54.410 54.000 0.351 0.000 0.881 170 D CB 0.126 41.017 40.800 0.151 0.000 1.191 170 D HN 0.245 nan 8.370 nan 0.000 0.445 171 L N 2.563 123.910 121.223 0.207 0.000 2.417 171 L HA 0.155 4.365 4.340 -0.217 0.000 0.268 171 L C 0.809 177.631 176.870 -0.079 0.000 1.158 171 L CA -0.321 54.426 54.840 -0.155 0.000 0.819 171 L CB 0.421 42.363 42.059 -0.195 0.000 1.112 171 L HN 0.338 nan 8.230 nan 0.000 0.458 172 N N 1.586 120.005 118.700 -0.468 0.000 2.645 172 N HA 0.054 4.664 4.740 -0.217 0.000 0.233 172 N C 0.222 175.509 175.510 -0.372 0.000 1.058 172 N CA -0.257 52.453 53.050 -0.567 0.000 0.942 172 N CB 0.368 38.301 38.487 -0.924 0.000 1.210 172 N HN 0.451 nan 8.380 nan 0.000 0.512 173 W N 1.121 122.266 121.300 -0.257 0.000 2.611 173 W HA 0.004 4.534 4.660 -0.217 0.000 0.251 173 W C 1.011 177.216 176.519 -0.524 0.000 1.265 173 W CA 0.085 57.152 57.345 -0.464 0.000 1.295 173 W CB 0.301 29.493 29.460 -0.447 0.000 1.129 173 W HN 0.454 nan 8.180 nan 0.000 0.630 174 D N -1.222 119.197 120.400 0.031 0.000 2.363 174 D HA -0.023 4.487 4.640 -0.217 0.000 0.220 174 D C 0.277 176.548 176.300 -0.049 0.000 0.994 174 D CA 0.833 54.907 54.000 0.123 0.000 0.890 174 D CB -0.166 40.782 40.800 0.248 0.000 0.906 174 D HN -0.078 nan 8.370 nan 0.000 0.530 175 T N 1.948 116.367 114.554 -0.225 0.000 2.738 175 T HA 0.184 4.404 4.350 -0.217 0.000 0.298 175 T C -1.692 172.782 174.700 -0.376 0.000 0.962 175 T CA -1.539 60.396 62.100 -0.276 0.000 0.972 175 T CB 2.246 70.904 68.868 -0.351 0.000 0.928 175 T HN -0.154 nan 8.240 nan 0.000 0.474 176 P HA -0.125 nan 4.420 nan 0.000 0.216 176 P C 1.437 178.526 177.300 -0.351 0.000 1.157 176 P CA 1.159 64.111 63.100 -0.248 0.000 0.880 176 P CB 0.263 31.889 31.700 -0.122 0.000 0.791 177 K N -0.868 119.334 120.400 -0.331 0.000 2.147 177 K HA -0.104 4.086 4.320 -0.217 0.000 0.205 177 K C 1.973 178.199 176.600 -0.624 0.000 1.049 177 K CA 0.813 56.893 56.287 -0.345 0.000 0.936 177 K CB -0.728 31.654 32.500 -0.197 0.000 0.722 177 K HN 0.095 nan 8.250 nan 0.000 0.446 178 L N 1.279 121.911 121.223 -0.986 0.000 2.072 178 L HA -0.136 4.074 4.340 -0.217 0.000 0.205 178 L C 1.895 178.059 176.870 -1.178 0.000 1.079 178 L CA 1.630 55.583 54.840 -1.479 0.000 0.752 178 L CB -0.472 40.572 42.059 -1.691 0.000 0.906 178 L HN 0.168 nan 8.230 nan 0.000 0.436 179 R N -0.154 119.705 120.500 -1.068 0.000 2.091 179 R HA -0.162 4.048 4.340 -0.217 0.000 0.238 179 R C 2.018 177.512 176.300 -1.344 0.000 1.136 179 R CA 1.400 56.720 56.100 -1.301 0.000 0.959 179 R CB -0.170 29.569 30.300 -0.936 0.000 0.856 179 R HN 0.439 nan 8.270 nan 0.000 0.437 180 E N 0.732 120.458 120.200 -0.789 0.000 2.153 180 E HA -0.167 4.053 4.350 -0.217 0.000 0.194 180 E C 1.865 178.242 176.600 -0.372 0.000 0.988 180 E CA 0.972 57.098 56.400 -0.457 0.000 0.811 180 E CB -0.016 29.560 29.700 -0.207 0.000 0.746 180 E HN 0.420 nan 8.360 nan 0.000 0.466 181 E N 0.508 120.437 120.200 -0.452 0.000 2.077 181 E HA -0.115 4.104 4.350 -0.217 0.000 0.193 181 E C 2.357 178.816 176.600 -0.236 0.000 0.989 181 E CA 0.582 56.824 56.400 -0.264 0.000 0.800 181 E CB -0.115 29.366 29.700 -0.366 0.000 0.746 181 E HN 0.270 nan 8.360 nan 0.000 0.452 182 L N 0.160 121.078 121.223 -0.509 0.000 2.093 182 L HA -0.183 4.027 4.340 -0.217 0.000 0.208 182 L C 2.465 179.268 176.870 -0.111 0.000 1.085 182 L CA 0.902 55.507 54.840 -0.392 0.000 0.755 182 L CB -0.526 41.130 42.059 -0.671 0.000 0.904 182 L HN 0.119 nan 8.230 nan 0.000 0.435 183 Y N 0.168 120.390 120.300 -0.130 0.000 2.200 183 Y HA -0.143 4.275 4.550 -0.220 0.000 0.290 183 Y C 2.697 178.599 175.900 0.003 0.000 1.137 183 Y CA 0.484 58.559 58.100 -0.042 0.000 1.163 183 Y CB -1.284 37.155 38.460 -0.035 0.000 0.988 183 Y HN 0.100 nan 8.280 nan 0.000 0.518 184 A N -0.071 122.836 122.820 0.145 0.000 1.972 184 A HA -0.194 3.996 4.320 -0.217 0.000 0.219 184 A C 2.398 180.074 177.584 0.153 0.000 1.169 184 A CA 1.687 53.804 52.037 0.133 0.000 0.635 184 A CB -0.698 18.359 19.000 0.095 0.000 0.810 184 A HN 0.394 nan 8.150 nan 0.000 0.446 185 M N -0.096 119.583 119.600 0.131 0.000 2.132 185 M HA -0.076 4.274 4.480 -0.217 0.000 0.263 185 M C 1.935 178.423 176.300 0.315 0.000 1.065 185 M CA 1.677 57.081 55.300 0.173 0.000 1.122 185 M CB -0.796 31.840 32.600 0.061 0.000 1.365 185 M HN 0.443 nan 8.290 nan 0.000 0.411 186 L N -0.470 120.905 121.223 0.254 0.000 2.046 186 L HA -0.226 3.984 4.340 -0.217 0.000 0.208 186 L C 2.595 179.565 176.870 0.167 0.000 1.077 186 L CA 1.266 56.270 54.840 0.273 0.000 0.747 186 L CB -0.746 41.430 42.059 0.195 0.000 0.896 186 L HN 0.309 nan 8.230 nan 0.000 0.432 187 R N -0.680 119.882 120.500 0.104 0.000 2.120 187 R HA -0.195 4.014 4.340 -0.217 0.000 0.234 187 R C 2.272 178.630 176.300 0.097 0.000 1.123 187 R CA 1.591 57.721 56.100 0.050 0.000 0.975 187 R CB -0.466 29.933 30.300 0.164 0.000 0.866 187 R HN 0.222 nan 8.270 nan 0.000 0.446 188 F N -0.084 119.862 119.950 -0.005 0.000 2.095 188 F HA -0.244 4.151 4.527 -0.220 0.000 0.298 188 F C 1.420 177.101 175.800 -0.199 0.000 1.104 188 F CA 1.555 59.467 58.000 -0.146 0.000 1.232 188 F CB -0.219 38.617 39.000 -0.273 0.000 0.987 188 F HN -0.005 nan 8.300 nan 0.000 0.475 189 W N 0.221 121.620 121.300 0.165 0.000 2.476 189 W HA 0.039 4.577 4.660 -0.203 0.000 0.281 189 W C 2.170 178.706 176.519 0.028 0.000 1.230 189 W CA 0.607 58.008 57.345 0.093 0.000 1.287 189 W CB -0.518 29.114 29.460 0.287 0.000 1.108 189 W HN -0.019 nan 8.180 nan 0.000 0.567 190 L N -0.026 121.271 121.223 0.123 0.000 2.156 190 L HA -0.169 4.041 4.340 -0.217 0.000 0.208 190 L C 1.716 178.609 176.870 0.038 0.000 1.095 190 L CA 1.017 55.813 54.840 -0.073 0.000 0.770 190 L CB -0.623 40.982 42.059 -0.757 0.000 0.914 190 L HN -0.116 nan 8.230 nan 0.000 0.439 191 D N 0.306 120.730 120.400 0.041 0.000 2.310 191 D HA -0.135 4.374 4.640 -0.217 0.000 0.212 191 D C 1.844 178.155 176.300 0.018 0.000 0.965 191 D CA 0.987 55.048 54.000 0.102 0.000 0.879 191 D CB 0.029 40.847 40.800 0.030 0.000 0.921 191 D HN 0.308 nan 8.370 nan 0.000 0.510 192 K N -0.645 119.741 120.400 -0.023 0.000 2.459 192 K HA 0.169 4.359 4.320 -0.217 0.000 0.193 192 K C 1.152 177.812 176.600 0.100 0.000 1.030 192 K CA 0.506 56.799 56.287 0.011 0.000 1.026 192 K CB 0.694 33.207 32.500 0.021 0.000 0.809 192 K HN 0.118 nan 8.250 nan 0.000 0.504 193 G N 0.962 109.843 108.800 0.134 0.000 2.163 193 G HA2 -0.209 3.620 3.960 -0.217 0.000 0.213 193 G HA3 -0.209 3.620 3.960 -0.217 0.000 0.213 193 G C 0.132 175.127 174.900 0.158 0.000 0.991 193 G CA -0.311 44.868 45.100 0.131 0.000 0.653 193 G HN 0.080 nan 8.290 nan 0.000 0.518 194 V N 1.412 121.462 119.914 0.226 0.000 2.617 194 V HA 0.244 4.234 4.120 -0.217 0.000 0.304 194 V C 1.620 177.864 176.094 0.250 0.000 1.040 194 V CA 1.484 63.939 62.300 0.259 0.000 1.149 194 V CB 1.486 33.524 31.823 0.359 0.000 0.914 194 V HN 0.375 nan 8.190 nan 0.000 0.487 195 S N 2.550 118.398 115.700 0.247 0.000 2.548 195 S HA 0.341 4.680 4.470 -0.217 0.000 0.215 195 S C 0.570 175.440 174.600 0.450 0.000 0.976 195 S CA 0.516 58.901 58.200 0.309 0.000 0.908 195 S CB 0.522 63.830 63.200 0.180 0.000 0.781 195 S HN 1.075 nan 8.310 nan 0.000 0.519 196 G N 0.704 109.742 108.800 0.395 0.000 2.673 196 G HA2 0.657 4.486 3.960 -0.217 0.000 0.292 196 G HA3 0.657 4.486 3.960 -0.217 0.000 0.292 196 G C -1.639 173.415 174.900 0.256 0.000 1.450 196 G CA -0.747 44.568 45.100 0.358 0.000 0.837 196 G HN 0.126 nan 8.290 nan 0.000 0.505 197 M N 1.361 121.038 119.600 0.129 0.000 2.267 197 M HA 0.441 4.791 4.480 -0.217 0.000 0.289 197 M C -0.516 175.666 176.300 -0.196 0.000 1.043 197 M CA -0.865 54.415 55.300 -0.033 0.000 0.928 197 M CB 2.895 35.471 32.600 -0.040 0.000 1.613 197 M HN 0.436 nan 8.290 nan 0.000 0.450 198 R N 3.123 123.435 120.500 -0.314 0.000 2.229 198 R HA 0.428 4.638 4.340 -0.217 0.000 0.332 198 R C -1.906 174.170 176.300 -0.373 0.000 0.989 198 R CA -0.183 55.695 56.100 -0.371 0.000 0.842 198 R CB 0.493 30.297 30.300 -0.827 0.000 1.119 198 R HN 0.556 nan 8.270 nan 0.000 0.456 199 F N 3.163 123.108 119.950 -0.008 0.000 2.375 199 F HA 0.130 4.525 4.527 -0.220 0.000 0.362 199 F C 0.822 176.671 175.800 0.082 0.000 1.129 199 F CA -0.542 57.524 58.000 0.111 0.000 1.154 199 F CB 0.681 39.777 39.000 0.160 0.000 1.205 199 F HN 0.502 nan 8.300 nan 0.000 0.513 200 D N 1.900 122.415 120.400 0.191 0.000 2.493 200 D HA -0.056 4.454 4.640 -0.217 0.000 0.240 200 D C 0.835 177.240 176.300 0.175 0.000 1.142 200 D CA 0.702 54.792 54.000 0.150 0.000 0.872 200 D CB 0.707 41.642 40.800 0.224 0.000 1.173 200 D HN 0.636 nan 8.370 nan 0.000 0.467 201 T N 2.755 117.349 114.554 0.066 0.000 3.213 201 T HA -0.221 3.999 4.350 -0.217 0.000 0.427 201 T C 1.087 175.828 174.700 0.068 0.000 0.772 201 T CA 0.670 62.834 62.100 0.108 0.000 2.150 201 T CB -1.134 67.843 68.868 0.182 0.000 1.655 201 T HN 0.375 nan 8.240 nan 0.000 0.584 202 V N 1.971 121.843 119.914 -0.070 0.000 2.759 202 V HA 0.092 4.081 4.120 -0.217 0.000 0.256 202 V C 2.398 178.173 176.094 -0.531 0.000 1.080 202 V CA 2.460 64.470 62.300 -0.484 0.000 1.101 202 V CB -0.685 31.033 31.823 -0.175 0.000 0.698 202 V HN 0.939 nan 8.190 nan 0.000 0.477 203 A N -0.431 122.304 122.820 -0.141 0.000 2.238 203 A HA 0.011 4.200 4.320 -0.217 0.000 0.208 203 A C 1.999 179.630 177.584 0.078 0.000 1.177 203 A CA 1.216 53.282 52.037 0.049 0.000 0.804 203 A CB -0.524 18.532 19.000 0.093 0.000 0.823 203 A HN 0.684 nan 8.150 nan 0.000 0.482 204 T N -4.636 109.988 114.554 0.116 0.000 3.105 204 T HA 0.125 4.345 4.350 -0.217 0.000 0.253 204 T C 1.249 176.177 174.700 0.379 0.000 1.047 204 T CA -0.106 62.192 62.100 0.330 0.000 0.944 204 T CB -0.519 68.681 68.868 0.553 0.000 1.016 204 T HN 0.289 nan 8.240 nan 0.000 0.544 205 Y N 2.472 122.810 120.300 0.064 0.000 2.207 205 Y HA 0.163 4.582 4.550 -0.217 0.000 0.287 205 Y C 1.783 177.722 175.900 0.065 0.000 1.156 205 Y CA -0.361 57.653 58.100 -0.142 0.000 1.182 205 Y CB -0.963 37.026 38.460 -0.784 0.000 0.979 205 Y HN 0.326 nan 8.280 nan 0.000 0.521 206 S N 0.751 116.611 115.700 0.265 0.000 2.475 206 S HA 0.403 4.742 4.470 -0.217 0.000 0.281 206 S C -0.285 174.449 174.600 0.224 0.000 1.198 206 S CA -0.678 57.693 58.200 0.285 0.000 1.063 206 S CB 0.386 63.633 63.200 0.078 0.000 0.972 206 S HN -0.005 nan 8.310 nan 0.000 0.486 207 K N 2.437 122.960 120.400 0.205 0.000 2.123 207 K HA 0.456 4.646 4.320 -0.217 0.000 0.248 207 K C -0.219 176.347 176.600 -0.057 0.000 0.969 207 K CA -0.383 55.926 56.287 0.037 0.000 0.882 207 K CB 1.114 33.453 32.500 -0.269 0.000 1.080 207 K HN 0.525 nan 8.250 nan 0.000 0.441 208 T N 4.437 118.935 114.554 -0.093 0.000 2.779 208 T HA 0.228 4.448 4.350 -0.217 0.000 0.296 208 T C -2.335 172.165 174.700 -0.334 0.000 0.938 208 T CA -1.198 60.839 62.100 -0.105 0.000 1.119 208 T CB 0.508 69.416 68.868 0.067 0.000 0.891 208 T HN 0.268 nan 8.240 nan 0.000 0.526 209 P HA 0.166 nan 4.420 nan 0.000 0.264 209 P C 1.131 178.332 177.300 -0.164 0.000 1.183 209 P CA 0.796 63.793 63.100 -0.170 0.000 0.763 209 P CB 0.275 31.946 31.700 -0.048 0.000 0.807 210 G N 2.711 111.424 108.800 -0.145 0.000 2.245 210 G HA2 -0.349 3.480 3.960 -0.217 0.000 0.264 210 G HA3 -0.349 3.480 3.960 -0.217 0.000 0.264 210 G C 0.424 175.372 174.900 0.079 0.000 0.985 210 G CA -0.068 45.027 45.100 -0.008 0.000 0.625 210 G HN 0.456 nan 8.290 nan 0.000 0.536 211 F N 0.269 120.258 119.950 0.064 0.000 2.943 211 F HA -0.134 4.261 4.527 -0.219 0.000 0.258 211 F C -0.638 175.125 175.800 -0.060 0.000 0.995 211 F CA 0.539 58.543 58.000 0.007 0.000 0.896 211 F CB -1.758 37.227 39.000 -0.024 0.000 0.821 211 F HN 0.399 nan 8.300 nan 0.000 0.828 212 P HA 0.111 nan 4.420 nan 0.000 0.274 212 P C 0.216 177.581 177.300 0.108 0.000 1.246 212 P CA -0.303 62.851 63.100 0.089 0.000 0.795 212 P CB 0.898 32.647 31.700 0.081 0.000 1.006 213 D N 0.399 120.840 120.400 0.069 0.000 2.400 213 D HA 0.110 4.619 4.640 -0.217 0.000 0.238 213 D C 0.488 176.887 176.300 0.165 0.000 1.157 213 D CA 0.277 54.335 54.000 0.096 0.000 0.889 213 D CB 0.322 41.153 40.800 0.051 0.000 1.199 213 D HN 0.234 nan 8.370 nan 0.000 0.436 214 L N 1.270 122.624 121.223 0.218 0.000 2.397 214 L HA 0.158 4.368 4.340 -0.217 0.000 0.271 214 L C 1.406 178.331 176.870 0.092 0.000 1.148 214 L CA -0.515 54.428 54.840 0.173 0.000 0.825 214 L CB 0.597 42.748 42.059 0.152 0.000 1.117 214 L HN 0.434 nan 8.230 nan 0.000 0.456 215 T N -0.743 113.849 114.554 0.064 0.000 2.813 215 T HA 0.146 4.366 4.350 -0.217 0.000 0.297 215 T C -1.882 172.833 174.700 0.026 0.000 1.036 215 T CA -1.463 60.660 62.100 0.038 0.000 1.044 215 T CB 0.873 69.758 68.868 0.028 0.000 0.993 215 T HN 0.362 nan 8.240 nan 0.000 0.535 216 P HA -0.018 nan 4.420 nan 0.000 0.216 216 P C 1.851 179.153 177.300 0.003 0.000 1.150 216 P CA 1.934 65.039 63.100 0.008 0.000 0.837 216 P CB -0.267 31.436 31.700 0.003 0.000 0.786 217 E N 0.272 120.471 120.200 -0.001 0.000 2.028 217 E HA -0.259 3.961 4.350 -0.217 0.000 0.191 217 E C 1.997 178.587 176.600 -0.017 0.000 0.988 217 E CA 1.450 57.843 56.400 -0.011 0.000 0.799 217 E CB -1.702 27.991 29.700 -0.011 0.000 0.755 217 E HN 0.402 nan 8.360 nan 0.000 0.447 218 Q N -0.836 118.958 119.800 -0.010 0.000 2.135 218 Q HA -0.121 4.088 4.340 -0.217 0.000 0.204 218 Q C 2.452 178.436 176.000 -0.027 0.000 0.981 218 Q CA 1.709 57.498 55.803 -0.024 0.000 0.856 218 Q CB -0.201 28.536 28.738 -0.002 0.000 0.902 218 Q HN 0.419 nan 8.270 nan 0.000 0.425 219 M N 0.584 120.185 119.600 0.003 0.000 2.202 219 M HA -0.180 4.170 4.480 -0.217 0.000 0.262 219 M C 1.726 178.054 176.300 0.046 0.000 1.063 219 M CA 1.570 56.888 55.300 0.030 0.000 1.097 219 M CB -0.586 32.029 32.600 0.025 0.000 1.382 219 M HN 0.141 nan 8.290 nan 0.000 0.413 220 K N -0.028 120.372 120.400 0.000 0.000 2.097 220 K HA -0.106 4.083 4.320 -0.217 0.000 0.206 220 K C 1.058 177.616 176.600 -0.071 0.000 1.049 220 K CA 0.932 57.208 56.287 -0.018 0.000 0.933 220 K CB -0.160 32.319 32.500 -0.034 0.000 0.717 220 K HN 0.393 nan 8.250 nan 0.000 0.442 221 N N 0.198 118.826 118.700 -0.119 0.000 2.791 221 N HA 0.068 4.678 4.740 -0.217 0.000 0.265 221 N C 0.293 175.612 175.510 -0.319 0.000 1.580 221 N CA -0.268 52.638 53.050 -0.241 0.000 0.809 221 N CB 0.377 38.752 38.487 -0.186 0.000 1.178 221 N HN 0.005 nan 8.380 nan 0.000 0.499 222 F N 1.161 120.905 119.950 -0.343 0.000 2.269 222 F HA 0.162 4.559 4.527 -0.216 0.000 0.301 222 F C 2.044 177.345 175.800 -0.832 0.000 1.082 222 F CA 0.823 58.432 58.000 -0.651 0.000 1.360 222 F CB -0.593 37.921 39.000 -0.811 0.000 1.041 222 F HN 0.215 nan 8.300 nan 0.000 0.512 223 A N 0.746 123.019 122.820 -0.911 0.000 1.917 223 A HA -0.288 3.902 4.320 -0.217 0.000 0.219 223 A C 2.380 179.846 177.584 -0.197 0.000 1.182 223 A CA 2.046 53.887 52.037 -0.327 0.000 0.633 223 A CB -1.120 17.804 19.000 -0.126 0.000 0.819 223 A HN 0.642 nan 8.150 nan 0.000 0.448 224 E N -0.296 119.759 120.200 -0.242 0.000 2.072 224 E HA -0.080 4.139 4.350 -0.217 0.000 0.191 224 E C 2.134 178.681 176.600 -0.088 0.000 0.985 224 E CA 0.983 57.300 56.400 -0.137 0.000 0.801 224 E CB -0.284 29.337 29.700 -0.132 0.000 0.750 224 E HN 0.529 nan 8.360 nan 0.000 0.452 225 A N 0.425 123.156 122.820 -0.149 0.000 1.933 225 A HA -0.177 4.012 4.320 -0.217 0.000 0.218 225 A C 1.777 179.391 177.584 0.050 0.000 1.175 225 A CA 1.252 53.251 52.037 -0.064 0.000 0.628 225 A CB -0.846 18.092 19.000 -0.102 0.000 0.814 225 A HN 0.424 nan 8.150 nan 0.000 0.444 226 Y N 1.189 121.399 120.300 -0.150 0.000 2.569 226 Y HA -0.078 4.339 4.550 -0.222 0.000 0.293 226 Y C 2.553 178.464 175.900 0.019 0.000 1.144 226 Y CA 1.051 59.043 58.100 -0.180 0.000 1.321 226 Y CB -1.321 36.836 38.460 -0.505 0.000 0.982 226 Y HN 0.516 nan 8.280 nan 0.000 0.558 227 T N -3.670 110.986 114.554 0.169 0.000 3.122 227 T HA 0.055 4.274 4.350 -0.217 0.000 0.250 227 T C 0.886 175.658 174.700 0.120 0.000 1.067 227 T CA -0.017 62.176 62.100 0.154 0.000 0.966 227 T CB 0.066 69.010 68.868 0.126 0.000 1.002 227 T HN 0.055 nan 8.240 nan 0.000 0.542 228 Q N 1.601 121.464 119.800 0.105 0.000 2.201 228 Q HA 0.330 4.540 4.340 -0.217 0.000 0.236 228 Q C 0.856 176.891 176.000 0.059 0.000 0.857 228 Q CA -0.295 55.551 55.803 0.072 0.000 1.025 228 Q CB 0.506 29.280 28.738 0.059 0.000 1.124 228 Q HN 0.631 nan 8.270 nan 0.000 0.473 229 G N 2.886 111.725 108.800 0.065 0.000 2.380 229 G HA2 0.114 3.944 3.960 -0.217 0.000 0.242 229 G HA3 0.114 3.944 3.960 -0.217 0.000 0.242 229 G C -1.301 173.583 174.900 -0.027 0.000 1.298 229 G CA -0.647 44.478 45.100 0.041 0.000 0.878 229 G HN 0.059 nan 8.290 nan 0.000 0.542 230 P HA -0.063 nan 4.420 nan 0.000 0.226 230 P C 0.625 177.840 177.300 -0.142 0.000 1.153 230 P CA 0.736 63.798 63.100 -0.064 0.000 0.777 230 P CB 0.476 32.153 31.700 -0.037 0.000 0.794 231 N N -0.647 117.909 118.700 -0.240 0.000 2.214 231 N HA 0.048 4.658 4.740 -0.217 0.000 0.214 231 N C 1.453 176.564 175.510 -0.666 0.000 1.132 231 N CA -0.234 52.510 53.050 -0.509 0.000 0.856 231 N CB 0.064 38.067 38.487 -0.807 0.000 1.020 231 N HN 0.053 nan 8.380 nan 0.000 0.509 232 L N 1.578 122.556 121.223 -0.410 0.000 1.971 232 L HA -0.185 4.025 4.340 -0.217 0.000 0.215 232 L C 2.005 178.563 176.870 -0.520 0.000 1.072 232 L CA 2.041 56.618 54.840 -0.439 0.000 0.758 232 L CB -0.671 41.089 42.059 -0.499 0.000 0.889 232 L HN 0.257 nan 8.230 nan 0.000 0.433 233 H N -0.825 118.088 119.070 -0.262 0.000 2.495 233 H HA -0.058 4.366 4.556 -0.219 0.000 0.287 233 H C 2.342 177.591 175.328 -0.132 0.000 1.033 233 H CA 1.233 57.137 56.048 -0.240 0.000 1.307 233 H CB -0.073 29.521 29.762 -0.280 0.000 1.401 233 H HN 0.406 nan 8.280 nan 0.000 0.555 234 R N 0.315 120.755 120.500 -0.100 0.000 2.081 234 R HA -0.155 4.055 4.340 -0.217 0.000 0.235 234 R C 1.623 178.008 176.300 0.142 0.000 1.131 234 R CA 1.259 57.340 56.100 -0.031 0.000 0.960 234 R CB -0.070 30.143 30.300 -0.145 0.000 0.856 234 R HN 0.176 nan 8.270 nan 0.000 0.436 235 Y N 0.883 121.231 120.300 0.081 0.000 2.200 235 Y HA -0.115 4.303 4.550 -0.220 0.000 0.290 235 Y C 2.188 178.194 175.900 0.176 0.000 1.137 235 Y CA 0.663 58.877 58.100 0.190 0.000 1.163 235 Y CB -0.660 37.885 38.460 0.142 0.000 0.988 235 Y HN 0.047 nan 8.280 nan 0.000 0.518 236 L N -0.475 120.859 121.223 0.185 0.000 2.046 236 L HA -0.249 3.960 4.340 -0.217 0.000 0.208 236 L C 2.337 179.308 176.870 0.168 0.000 1.077 236 L CA 1.437 56.355 54.840 0.130 0.000 0.747 236 L CB -0.665 41.400 42.059 0.009 0.000 0.896 236 L HN 0.238 nan 8.230 nan 0.000 0.432 237 Q N -0.341 119.539 119.800 0.134 0.000 2.119 237 Q HA -0.245 3.965 4.340 -0.217 0.000 0.201 237 Q C 2.118 178.206 176.000 0.147 0.000 0.972 237 Q CA 1.457 57.325 55.803 0.109 0.000 0.847 237 Q CB -0.030 28.740 28.738 0.054 0.000 0.903 237 Q HN 0.475 nan 8.270 nan 0.000 0.433 238 E N 0.723 121.039 120.200 0.193 0.000 2.072 238 E HA -0.199 4.020 4.350 -0.217 0.000 0.191 238 E C 2.002 178.612 176.600 0.016 0.000 0.985 238 E CA 0.755 57.256 56.400 0.169 0.000 0.801 238 E CB -0.021 29.863 29.700 0.308 0.000 0.750 238 E HN 0.300 nan 8.360 nan 0.000 0.452 239 M N -0.264 119.402 119.600 0.110 0.000 2.149 239 M HA -0.225 4.125 4.480 -0.217 0.000 0.261 239 M C 2.064 178.363 176.300 -0.000 0.000 1.064 239 M CA 1.982 57.232 55.300 -0.084 0.000 1.102 239 M CB -0.182 32.631 32.600 0.354 0.000 1.369 239 M HN 0.230 nan 8.290 nan 0.000 0.408 240 H N -0.350 118.772 119.070 0.087 0.000 2.363 240 H HA -0.136 4.288 4.556 -0.219 0.000 0.301 240 H C 2.087 177.413 175.328 -0.003 0.000 1.074 240 H CA 2.029 58.164 56.048 0.146 0.000 1.354 240 H CB 0.090 29.928 29.762 0.126 0.000 1.397 240 H HN 0.513 nan 8.280 nan 0.000 0.516 241 E N 0.715 121.008 120.200 0.155 0.000 2.072 241 E HA -0.176 4.043 4.350 -0.217 0.000 0.191 241 E C 1.546 178.126 176.600 -0.032 0.000 0.985 241 E CA 1.127 57.564 56.400 0.061 0.000 0.801 241 E CB 0.118 29.857 29.700 0.066 0.000 0.750 241 E HN 0.501 nan 8.360 nan 0.000 0.452 242 K N -0.343 119.995 120.400 -0.104 0.000 2.314 242 K HA 0.040 4.230 4.320 -0.217 0.000 0.198 242 K C 1.715 178.320 176.600 0.009 0.000 1.045 242 K CA 0.457 56.707 56.287 -0.061 0.000 0.988 242 K CB 0.946 33.288 32.500 -0.263 0.000 0.783 242 K HN 0.049 nan 8.250 nan 0.000 0.484 243 V N -0.693 119.114 119.914 -0.178 0.000 3.264 243 V HA -0.012 3.978 4.120 -0.217 0.000 0.217 243 V C 1.340 177.286 176.094 -0.247 0.000 1.236 243 V CA 0.289 62.467 62.300 -0.204 0.000 1.287 243 V CB -0.358 31.114 31.823 -0.584 0.000 1.241 243 V HN -0.023 nan 8.190 nan 0.000 0.518 244 F N 1.500 121.419 119.950 -0.053 0.000 2.333 244 F HA -0.111 4.289 4.527 -0.211 0.000 0.300 244 F C 2.028 177.674 175.800 -0.256 0.000 1.083 244 F CA 1.653 59.566 58.000 -0.146 0.000 1.395 244 F CB -0.525 38.270 39.000 -0.341 0.000 1.056 244 F HN 0.275 nan 8.300 nan 0.000 0.529 245 D N -1.251 118.961 120.400 -0.313 0.000 2.350 245 D HA -0.142 4.368 4.640 -0.217 0.000 0.216 245 D C 1.693 177.826 176.300 -0.279 0.000 0.968 245 D CA 1.042 54.893 54.000 -0.250 0.000 0.894 245 D CB -0.169 40.477 40.800 -0.258 0.000 0.909 245 D HN 0.267 nan 8.370 nan 0.000 0.520 246 H N -1.736 117.366 119.070 0.053 0.000 2.586 246 H HA 0.175 4.601 4.556 -0.217 0.000 0.273 246 H C -0.207 174.930 175.328 -0.319 0.000 0.997 246 H CA 0.178 56.156 56.048 -0.117 0.000 1.177 246 H CB 0.219 29.864 29.762 -0.196 0.000 1.471 246 H HN 0.184 nan 8.280 nan 0.000 0.538 247 Y N 0.395 120.790 120.300 0.159 0.000 2.773 247 Y HA 0.212 4.633 4.550 -0.214 0.000 0.323 247 Y C 0.535 176.563 175.900 0.214 0.000 1.183 247 Y CA -1.207 57.006 58.100 0.188 0.000 1.144 247 Y CB 1.029 39.616 38.460 0.212 0.000 1.340 247 Y HN -0.058 nan 8.280 nan 0.000 0.531 248 D N -0.457 120.200 120.400 0.429 0.000 2.804 248 D HA 0.369 4.879 4.640 -0.217 0.000 0.308 248 D C -0.610 175.963 176.300 0.456 0.000 1.371 248 D CA -0.228 54.003 54.000 0.386 0.000 0.823 248 D CB -0.221 40.771 40.800 0.319 0.000 1.126 248 D HN 0.530 nan 8.370 nan 0.000 0.467 249 A N 0.149 123.246 122.820 0.461 0.000 2.327 249 A HA 0.523 4.712 4.320 -0.217 0.000 0.283 249 A C 0.043 177.805 177.584 0.296 0.000 1.127 249 A CA -0.700 51.597 52.037 0.433 0.000 0.810 249 A CB 1.451 20.714 19.000 0.438 0.000 1.066 249 A HN 0.249 nan 8.150 nan 0.000 0.492 250 V N 2.589 122.636 119.914 0.223 0.000 2.607 250 V HA 0.631 4.620 4.120 -0.217 0.000 0.289 250 V C 0.446 176.416 176.094 -0.206 0.000 1.053 250 V CA 0.553 62.715 62.300 -0.229 0.000 0.996 250 V CB 1.425 32.885 31.823 -0.605 0.000 0.995 250 V HN 1.207 nan 8.190 nan 0.000 0.476 251 T N 4.133 118.475 114.554 -0.354 0.000 2.856 251 T HA 0.875 5.095 4.350 -0.217 0.000 0.283 251 T C -0.503 174.087 174.700 -0.183 0.000 1.008 251 T CA -0.202 61.765 62.100 -0.222 0.000 0.997 251 T CB 1.685 70.314 68.868 -0.397 0.000 0.992 251 T HN 1.452 nan 8.240 nan 0.000 0.454 252 A N 1.483 124.293 122.820 -0.017 0.000 2.449 252 A HA 0.913 5.103 4.320 -0.217 0.000 0.302 252 A C 0.034 177.712 177.584 0.157 0.000 1.048 252 A CA -0.751 51.264 52.037 -0.036 0.000 0.708 252 A CB 1.569 20.494 19.000 -0.126 0.000 1.274 252 A HN 1.358 nan 8.150 nan 0.000 0.410 253 G N 0.279 109.154 108.800 0.125 0.000 2.415 253 G HA2 0.527 4.356 3.960 -0.217 0.000 0.327 253 G HA3 0.527 4.356 3.960 -0.217 0.000 0.327 253 G C -0.559 174.446 174.900 0.175 0.000 1.182 253 G CA -0.353 44.838 45.100 0.152 0.000 0.924 253 G HN 0.765 nan 8.290 nan 0.000 0.470 254 E N 2.789 123.072 120.200 0.139 0.000 1.941 254 E HA 0.158 4.378 4.350 -0.217 0.000 0.275 254 E C -0.059 176.668 176.600 0.212 0.000 1.113 254 E CA -0.383 56.150 56.400 0.221 0.000 0.878 254 E CB 0.231 29.970 29.700 0.065 0.000 1.070 254 E HN 0.372 nan 8.360 nan 0.000 0.399 255 I N 6.161 126.864 120.570 0.223 0.000 2.191 255 I HA 0.119 4.159 4.170 -0.217 0.000 0.289 255 I C -0.142 176.102 176.117 0.211 0.000 1.141 255 I CA -0.378 60.898 61.300 -0.040 0.000 1.430 255 I CB -0.443 37.319 38.000 -0.395 0.000 1.497 255 I HN 0.425 nan 8.210 nan 0.000 0.636 256 F N 3.154 123.140 119.950 0.060 0.000 2.410 256 F HA 0.561 4.950 4.527 -0.229 0.000 0.348 256 F C 1.357 177.144 175.800 -0.021 0.000 1.106 256 F CA 0.555 58.533 58.000 -0.036 0.000 1.163 256 F CB 1.229 40.007 39.000 -0.370 0.000 1.129 256 F HN 0.518 nan 8.300 nan 0.000 0.516 257 G N 3.277 111.695 108.800 -0.636 0.000 2.225 257 G HA2 -0.184 3.645 3.960 -0.217 0.000 0.254 257 G HA3 -0.184 3.645 3.960 -0.217 0.000 0.254 257 G C 0.127 174.916 174.900 -0.185 0.000 0.988 257 G CA -0.030 44.831 45.100 -0.398 0.000 0.625 257 G HN 1.207 nan 8.290 nan 0.000 0.527 258 A N 0.874 123.628 122.820 -0.111 0.000 2.340 258 A HA 0.730 4.919 4.320 -0.217 0.000 0.268 258 A C -1.645 175.908 177.584 -0.051 0.000 1.100 258 A CA -0.870 51.147 52.037 -0.034 0.000 0.803 258 A CB 0.386 19.400 19.000 0.024 0.000 1.043 258 A HN 0.179 nan 8.150 nan 0.000 0.488 259 P HA 0.083 nan 4.420 nan 0.000 0.269 259 P C 0.874 178.166 177.300 -0.013 0.000 1.209 259 P CA -0.423 62.661 63.100 -0.027 0.000 0.776 259 P CB 0.502 32.197 31.700 -0.008 0.000 0.876 260 L N 3.576 124.778 121.223 -0.034 0.000 2.127 260 L HA -0.177 4.032 4.340 -0.217 0.000 0.211 260 L C 1.804 178.669 176.870 -0.008 0.000 1.089 260 L CA 1.807 56.625 54.840 -0.036 0.000 0.757 260 L CB -1.109 40.916 42.059 -0.056 0.000 0.899 260 L HN 0.436 nan 8.230 nan 0.000 0.434 261 N N -0.890 117.810 118.700 -0.000 0.000 2.520 261 N HA -0.228 4.382 4.740 -0.217 0.000 0.185 261 N C 1.454 176.985 175.510 0.035 0.000 1.068 261 N CA 1.155 54.211 53.050 0.009 0.000 0.911 261 N CB -0.293 38.195 38.487 0.001 0.000 0.961 261 N HN 0.605 nan 8.380 nan 0.000 0.446 262 Q N -0.145 119.700 119.800 0.075 0.000 2.384 262 Q HA 0.189 4.399 4.340 -0.217 0.000 0.207 262 Q C 1.825 177.985 176.000 0.267 0.000 0.904 262 Q CA -0.082 55.808 55.803 0.145 0.000 0.933 262 Q CB 0.531 29.393 28.738 0.206 0.000 1.077 262 Q HN 0.141 nan 8.270 nan 0.000 0.522 263 V N 1.639 121.668 119.914 0.191 0.000 2.469 263 V HA -0.194 3.796 4.120 -0.217 0.000 0.251 263 V C -0.957 175.277 176.094 0.233 0.000 1.064 263 V CA 1.809 64.236 62.300 0.212 0.000 1.066 263 V CB -1.227 30.604 31.823 0.012 0.000 0.667 263 V HN 0.258 nan 8.190 nan 0.000 0.461 264 P HA -0.113 nan 4.420 nan 0.000 0.220 264 P C 1.803 179.115 177.300 0.019 0.000 1.148 264 P CA 1.192 64.333 63.100 0.069 0.000 0.803 264 P CB -0.058 31.660 31.700 0.031 0.000 0.782 265 L N -2.860 118.324 121.223 -0.065 0.000 2.131 265 L HA -0.146 4.063 4.340 -0.217 0.000 0.210 265 L C 1.965 178.621 176.870 -0.357 0.000 1.092 265 L CA 1.371 55.967 54.840 -0.407 0.000 0.759 265 L CB -0.815 40.699 42.059 -0.909 0.000 0.903 265 L HN -0.031 nan 8.230 nan 0.000 0.435 266 F N -0.210 119.708 119.950 -0.054 0.000 2.335 266 F HA -0.017 4.390 4.527 -0.199 0.000 0.296 266 F C 2.055 177.857 175.800 0.003 0.000 1.091 266 F CA 0.850 58.876 58.000 0.044 0.000 1.399 266 F CB -0.124 38.915 39.000 0.065 0.000 1.067 266 F HN 0.019 nan 8.300 nan 0.000 0.520 267 I N -4.160 116.528 120.570 0.197 0.000 4.227 267 I HA 0.210 4.250 4.170 -0.217 0.000 0.334 267 I C 0.229 176.424 176.117 0.131 0.000 1.341 267 I CA -0.251 61.131 61.300 0.138 0.000 1.123 267 I CB -0.113 37.961 38.000 0.124 0.000 1.097 267 I HN -0.222 nan 8.210 nan 0.000 0.399 268 D N 3.172 123.628 120.400 0.093 0.000 2.412 268 D HA -0.052 4.458 4.640 -0.217 0.000 0.257 268 D C 1.529 177.877 176.300 0.080 0.000 1.217 268 D CA 0.812 54.873 54.000 0.101 0.000 0.897 268 D CB 1.414 42.228 40.800 0.023 0.000 1.132 268 D HN 0.422 nan 8.370 nan 0.000 0.493 269 S N 4.371 120.166 115.700 0.158 0.000 2.440 269 S HA -0.208 4.132 4.470 -0.217 0.000 0.238 269 S C 1.645 176.258 174.600 0.023 0.000 1.010 269 S CA 0.707 58.985 58.200 0.131 0.000 0.972 269 S CB -0.061 63.271 63.200 0.221 0.000 0.774 269 S HN 0.567 nan 8.310 nan 0.000 0.501 270 R N 0.848 121.312 120.500 -0.059 0.000 2.189 270 R HA 0.173 4.383 4.340 -0.217 0.000 0.218 270 R C 2.380 178.601 176.300 -0.131 0.000 1.074 270 R CA 0.981 56.996 56.100 -0.141 0.000 0.991 270 R CB -0.186 29.938 30.300 -0.294 0.000 0.883 270 R HN 0.449 nan 8.270 nan 0.000 0.457 271 R N 0.755 121.184 120.500 -0.119 0.000 2.299 271 R HA 0.065 4.274 4.340 -0.217 0.000 0.197 271 R C -0.014 176.183 176.300 -0.172 0.000 0.971 271 R CA 0.124 56.144 56.100 -0.133 0.000 1.030 271 R CB 0.099 30.320 30.300 -0.132 0.000 0.932 271 R HN 0.013 nan 8.270 nan 0.000 0.477 272 K N 0.755 121.018 120.400 -0.229 0.000 3.653 272 K HA -0.266 3.923 4.320 -0.217 0.000 0.275 272 K C -0.315 176.016 176.600 -0.447 0.000 0.962 272 K CA 0.694 56.649 56.287 -0.554 0.000 0.773 272 K CB -0.890 31.205 32.500 -0.675 0.000 1.463 272 K HN 0.426 nan 8.250 nan 0.000 0.450 273 E N -0.304 119.827 120.200 -0.115 0.000 2.933 273 E HA 0.342 4.562 4.350 -0.217 0.000 0.246 273 E C 0.236 176.912 176.600 0.126 0.000 1.066 273 E CA -0.493 55.939 56.400 0.053 0.000 0.984 273 E CB 0.444 30.166 29.700 0.037 0.000 2.860 273 E HN 0.146 nan 8.360 nan 0.000 0.586 274 L N 1.280 122.544 121.223 0.069 0.000 2.303 274 L HA 0.322 4.532 4.340 -0.217 0.000 0.266 274 L C 0.298 177.162 176.870 -0.010 0.000 1.011 274 L CA -0.712 54.126 54.840 -0.004 0.000 0.818 274 L CB 1.226 43.284 42.059 -0.001 0.000 1.326 274 L HN 0.217 nan 8.230 nan 0.000 0.435 275 D N 0.462 120.774 120.400 -0.145 0.000 2.201 275 D HA 0.136 4.646 4.640 -0.217 0.000 0.209 275 D C 0.227 176.430 176.300 -0.162 0.000 0.961 275 D CA 1.400 55.252 54.000 -0.248 0.000 0.861 275 D CB 0.467 40.762 40.800 -0.840 0.000 0.997 275 D HN 0.357 nan 8.370 nan 0.000 0.486 276 M N -0.167 119.314 119.600 -0.198 0.000 2.550 276 M HA 0.625 4.975 4.480 -0.217 0.000 0.292 276 M C -1.151 175.039 176.300 -0.183 0.000 1.221 276 M CA -1.028 54.200 55.300 -0.120 0.000 0.873 276 M CB 3.010 35.506 32.600 -0.173 0.000 1.727 276 M HN -0.279 nan 8.290 nan 0.000 0.459 277 A N 1.398 124.084 122.820 -0.223 0.000 2.330 277 A HA 0.876 5.065 4.320 -0.217 0.000 0.327 277 A C -1.635 175.708 177.584 -0.402 0.000 1.155 277 A CA -0.430 51.462 52.037 -0.242 0.000 0.803 277 A CB 0.588 19.483 19.000 -0.174 0.000 1.208 277 A HN 0.686 nan 8.150 nan 0.000 0.477 278 F N 1.977 121.770 119.950 -0.262 0.000 2.347 278 F HA 0.428 4.993 4.527 0.063 0.000 0.366 278 F C 1.075 176.572 175.800 -0.504 0.000 1.107 278 F CA 0.048 57.847 58.000 -0.335 0.000 1.058 278 F CB 1.995 40.802 39.000 -0.321 0.000 1.236 278 F HN 0.664 nan 8.300 nan 0.000 0.456 279 T N -1.283 113.001 114.554 -0.451 0.000 2.948 279 T HA 0.516 4.736 4.350 -0.217 0.000 0.285 279 T C 0.009 174.100 174.700 -1.016 0.000 1.019 279 T CA -0.404 61.372 62.100 -0.540 0.000 1.013 279 T CB 1.362 70.051 68.868 -0.299 0.000 1.117 279 T HN 0.279 nan 8.240 nan 0.000 0.533 280 F N -0.827 119.136 119.950 0.022 0.000 2.781 280 F HA 0.303 4.573 4.527 -0.428 0.000 0.322 280 F C 1.271 177.058 175.800 -0.022 0.000 1.108 280 F CA -0.791 57.247 58.000 0.063 0.000 1.179 280 F CB -0.190 38.918 39.000 0.180 0.000 1.072 280 F HN 0.494 nan 8.300 nan 0.000 0.545 281 D N 0.925 121.299 120.400 -0.043 0.000 2.133 281 D HA -0.234 4.275 4.640 -0.217 0.000 0.192 281 D C 2.195 178.484 176.300 -0.017 0.000 1.001 281 D CA 1.601 55.577 54.000 -0.041 0.000 0.844 281 D CB -0.071 40.669 40.800 -0.099 0.000 0.944 281 D HN 0.191 nan 8.370 nan 0.000 0.447 282 L N 0.102 121.229 121.223 -0.161 0.000 2.044 282 L HA 0.065 4.275 4.340 -0.217 0.000 0.205 282 L C 1.921 178.820 176.870 0.047 0.000 1.075 282 L CA 1.246 55.951 54.840 -0.226 0.000 0.747 282 L CB -0.353 41.384 42.059 -0.538 0.000 0.903 282 L HN 0.095 nan 8.230 nan 0.000 0.435 283 I N -0.700 119.899 120.570 0.049 0.000 2.614 283 I HA -0.168 3.872 4.170 -0.217 0.000 0.258 283 I C 1.103 177.516 176.117 0.494 0.000 1.189 283 I CA 0.761 62.289 61.300 0.380 0.000 1.462 283 I CB -0.100 38.078 38.000 0.298 0.000 1.092 283 I HN 0.259 nan 8.210 nan 0.000 0.442 284 R N -0.168 120.560 120.500 0.380 0.000 2.609 284 R HA 0.042 4.251 4.340 -0.217 0.000 0.326 284 R C 1.039 177.513 176.300 0.291 0.000 1.090 284 R CA -0.148 56.137 56.100 0.308 0.000 1.072 284 R CB -0.494 29.951 30.300 0.241 0.000 1.330 284 R HN 0.492 nan 8.270 nan 0.000 0.572 285 Y N 0.907 121.300 120.300 0.155 0.000 2.497 285 Y HA -0.033 4.385 4.550 -0.220 0.000 0.292 285 Y C 0.452 176.409 175.900 0.096 0.000 1.137 285 Y CA 0.460 58.619 58.100 0.099 0.000 1.285 285 Y CB -0.110 38.411 38.460 0.101 0.000 0.991 285 Y HN -0.054 nan 8.280 nan 0.000 0.556 286 D N -0.563 119.704 120.400 -0.222 0.000 2.623 286 D HA 0.183 4.693 4.640 -0.217 0.000 0.252 286 D C -0.248 175.989 176.300 -0.106 0.000 1.294 286 D CA -0.309 53.486 54.000 -0.343 0.000 0.824 286 D CB -0.226 40.280 40.800 -0.489 0.000 1.070 286 D HN 0.132 nan 8.370 nan 0.000 0.487 287 R N 0.883 121.364 120.500 -0.031 0.000 2.407 287 R HA 0.706 4.916 4.340 -0.217 0.000 0.303 287 R C -0.241 176.024 176.300 -0.059 0.000 0.981 287 R CA -0.454 55.629 56.100 -0.028 0.000 0.905 287 R CB 1.174 31.493 30.300 0.032 0.000 1.099 287 R HN 0.071 nan 8.270 nan 0.000 0.459 288 A N 3.959 126.722 122.820 -0.095 0.000 2.366 288 A HA 0.173 4.363 4.320 -0.217 0.000 0.250 288 A C 1.090 178.609 177.584 -0.108 0.000 1.099 288 A CA -0.270 51.688 52.037 -0.131 0.000 0.794 288 A CB 0.085 18.965 19.000 -0.200 0.000 1.056 288 A HN 0.913 nan 8.150 nan 0.000 0.499 289 L N -0.262 120.891 121.223 -0.116 0.000 2.127 289 L HA -0.196 4.014 4.340 -0.217 0.000 0.211 289 L C 1.817 178.659 176.870 -0.047 0.000 1.089 289 L CA 1.901 56.689 54.840 -0.086 0.000 0.757 289 L CB -0.676 41.329 42.059 -0.090 0.000 0.899 289 L HN 0.949 nan 8.230 nan 0.000 0.434 290 D N -0.528 119.815 120.400 -0.096 0.000 2.378 290 D HA -0.149 4.361 4.640 -0.217 0.000 0.227 290 D C 0.970 177.285 176.300 0.025 0.000 1.012 290 D CA 0.085 54.065 54.000 -0.033 0.000 0.905 290 D CB -0.118 40.504 40.800 -0.296 0.000 0.895 290 D HN 0.240 nan 8.370 nan 0.000 0.532 291 R N -1.740 118.754 120.500 -0.010 0.000 3.977 291 R HA -0.150 4.059 4.340 -0.217 0.000 0.428 291 R C 0.188 176.501 176.300 0.023 0.000 1.079 291 R CA 1.416 57.577 56.100 0.102 0.000 1.269 291 R CB -2.411 28.100 30.300 0.353 0.000 1.856 291 R HN 0.665 nan 8.270 nan 0.000 0.551 292 W N -1.009 120.013 121.300 -0.463 0.000 2.518 292 W HA 0.388 4.914 4.660 -0.223 0.000 0.352 292 W C -0.360 175.795 176.519 -0.607 0.000 0.952 292 W CA -0.348 56.605 57.345 -0.652 0.000 1.624 292 W CB -0.009 28.680 29.460 -1.285 0.000 1.135 292 W HN -0.042 nan 8.180 nan 0.000 0.540 293 H N 0.951 119.721 119.070 -0.500 0.000 2.710 293 H HA 0.591 5.017 4.556 -0.217 0.000 0.361 293 H C -0.358 174.824 175.328 -0.243 0.000 1.175 293 H CA -0.118 55.678 56.048 -0.421 0.000 1.206 293 H CB 2.198 31.611 29.762 -0.583 0.000 1.750 293 H HN -0.352 nan 8.280 nan 0.000 0.553 294 T N 1.999 116.525 114.554 -0.046 0.000 2.856 294 T HA 0.517 4.737 4.350 -0.217 0.000 0.283 294 T C -0.227 174.431 174.700 -0.071 0.000 1.008 294 T CA -0.624 61.441 62.100 -0.060 0.000 0.997 294 T CB 0.679 69.524 68.868 -0.039 0.000 0.992 294 T HN 0.291 nan 8.240 nan 0.000 0.454 295 I N 4.049 124.560 120.570 -0.099 0.000 2.406 295 I HA 0.343 4.383 4.170 -0.217 0.000 0.290 295 I C -2.358 173.686 176.117 -0.122 0.000 0.999 295 I CA -2.786 58.446 61.300 -0.112 0.000 1.124 295 I CB 2.306 40.229 38.000 -0.129 0.000 1.289 295 I HN 0.326 nan 8.210 nan 0.000 0.441 296 P HA 0.179 nan 4.420 nan 0.000 0.268 296 P C -0.849 176.385 177.300 -0.110 0.000 1.204 296 P CA -0.139 62.914 63.100 -0.077 0.000 0.768 296 P CB 0.539 32.212 31.700 -0.046 0.000 0.842 297 R N 0.926 121.354 120.500 -0.119 0.000 2.869 297 R HA 0.735 4.945 4.340 -0.217 0.000 0.263 297 R C 0.053 176.362 176.300 0.015 0.000 1.066 297 R CA -0.547 55.485 56.100 -0.114 0.000 0.960 297 R CB 1.313 31.385 30.300 -0.380 0.000 1.221 297 R HN 0.491 nan 8.270 nan 0.000 0.474 298 T N -2.795 111.803 114.554 0.074 0.000 2.888 298 T HA 0.279 4.499 4.350 -0.217 0.000 0.288 298 T C 0.902 175.655 174.700 0.089 0.000 1.063 298 T CA -0.798 61.341 62.100 0.064 0.000 1.010 298 T CB 0.937 69.813 68.868 0.013 0.000 1.214 298 T HN 0.326 nan 8.240 nan 0.000 0.533 299 L N 1.212 122.396 121.223 -0.064 0.000 2.127 299 L HA 0.157 4.367 4.340 -0.217 0.000 0.211 299 L C 2.659 179.453 176.870 -0.128 0.000 1.089 299 L CA 2.457 57.139 54.840 -0.263 0.000 0.757 299 L CB -1.402 40.374 42.059 -0.472 0.000 0.899 299 L HN 0.899 nan 8.230 nan 0.000 0.434 300 A N -0.673 122.116 122.820 -0.052 0.000 1.902 300 A HA -0.219 3.971 4.320 -0.217 0.000 0.217 300 A C 2.009 179.603 177.584 0.017 0.000 1.181 300 A CA 1.911 53.934 52.037 -0.023 0.000 0.623 300 A CB -0.773 18.224 19.000 -0.006 0.000 0.818 300 A HN 0.584 nan 8.150 nan 0.000 0.443 301 D N -1.185 119.270 120.400 0.091 0.000 2.117 301 D HA -0.127 4.383 4.640 -0.217 0.000 0.198 301 D C 1.679 178.083 176.300 0.174 0.000 0.982 301 D CA 1.305 55.403 54.000 0.163 0.000 0.828 301 D CB -0.391 40.558 40.800 0.248 0.000 0.967 301 D HN 0.507 nan 8.370 nan 0.000 0.464 302 F N 2.857 122.778 119.950 -0.048 0.000 2.046 302 F HA -0.213 4.182 4.527 -0.219 0.000 0.297 302 F C 2.550 178.089 175.800 -0.436 0.000 1.123 302 F CA 1.820 59.571 58.000 -0.416 0.000 1.199 302 F CB -0.070 38.608 39.000 -0.535 0.000 0.972 302 F HN -0.162 nan 8.300 nan 0.000 0.474 303 R N 0.272 120.626 120.500 -0.243 0.000 2.115 303 R HA -0.142 4.068 4.340 -0.217 0.000 0.230 303 R C 1.946 178.136 176.300 -0.183 0.000 1.111 303 R CA 1.680 57.567 56.100 -0.355 0.000 0.976 303 R CB -1.043 29.061 30.300 -0.328 0.000 0.870 303 R HN 0.422 nan 8.270 nan 0.000 0.445 304 Q N 0.584 120.318 119.800 -0.111 0.000 2.119 304 Q HA -0.052 4.157 4.340 -0.217 0.000 0.201 304 Q C 1.808 177.747 176.000 -0.101 0.000 0.972 304 Q CA 2.115 57.881 55.803 -0.063 0.000 0.847 304 Q CB 0.102 28.825 28.738 -0.025 0.000 0.903 304 Q HN 0.406 nan 8.270 nan 0.000 0.433 305 T N 1.027 115.491 114.554 -0.151 0.000 2.777 305 T HA -0.074 4.146 4.350 -0.217 0.000 0.266 305 T C 1.797 176.344 174.700 -0.254 0.000 1.040 305 T CA 0.837 62.831 62.100 -0.177 0.000 1.141 305 T CB -0.119 68.638 68.868 -0.184 0.000 0.868 305 T HN 0.213 nan 8.240 nan 0.000 0.444 306 I N 1.193 121.541 120.570 -0.370 0.000 2.361 306 I HA -0.176 3.864 4.170 -0.217 0.000 0.251 306 I C 2.459 178.401 176.117 -0.292 0.000 1.133 306 I CA 1.117 62.180 61.300 -0.395 0.000 1.413 306 I CB -0.328 37.368 38.000 -0.505 0.000 1.073 306 I HN 0.160 nan 8.210 nan 0.000 0.424 307 D N 1.228 121.538 120.400 -0.151 0.000 2.097 307 D HA -0.157 4.353 4.640 -0.217 0.000 0.197 307 D C 2.174 178.433 176.300 -0.069 0.000 0.984 307 D CA 1.316 55.301 54.000 -0.025 0.000 0.826 307 D CB 0.074 40.901 40.800 0.046 0.000 0.973 307 D HN 0.223 nan 8.370 nan 0.000 0.460 308 K N -0.137 120.210 120.400 -0.089 0.000 2.097 308 K HA -0.071 4.119 4.320 -0.217 0.000 0.206 308 K C 2.155 178.690 176.600 -0.109 0.000 1.049 308 K CA 0.651 56.890 56.287 -0.081 0.000 0.933 308 K CB 0.023 32.477 32.500 -0.077 0.000 0.717 308 K HN 0.032 nan 8.250 nan 0.000 0.442 309 V N 1.521 121.338 119.914 -0.161 0.000 2.379 309 V HA -0.224 3.766 4.120 -0.217 0.000 0.245 309 V C 1.925 177.903 176.094 -0.194 0.000 1.044 309 V CA 2.033 64.222 62.300 -0.185 0.000 1.036 309 V CB -0.393 31.287 31.823 -0.239 0.000 0.664 309 V HN 0.346 nan 8.190 nan 0.000 0.453 310 D N 0.295 120.558 120.400 -0.229 0.000 2.144 310 D HA -0.120 4.390 4.640 -0.217 0.000 0.200 310 D C 2.106 178.335 176.300 -0.119 0.000 0.978 310 D CA 1.366 55.226 54.000 -0.233 0.000 0.833 310 D CB -0.099 40.515 40.800 -0.310 0.000 0.961 310 D HN 0.359 nan 8.370 nan 0.000 0.470 311 A N 0.407 123.183 122.820 -0.074 0.000 1.933 311 A HA -0.116 4.074 4.320 -0.217 0.000 0.218 311 A C 2.151 179.718 177.584 -0.028 0.000 1.175 311 A CA 0.892 52.911 52.037 -0.030 0.000 0.628 311 A CB -0.615 18.375 19.000 -0.017 0.000 0.814 311 A HN 0.318 nan 8.150 nan 0.000 0.444 312 I N 0.102 120.644 120.570 -0.047 0.000 2.361 312 I HA -0.234 3.806 4.170 -0.217 0.000 0.251 312 I C 2.815 178.926 176.117 -0.011 0.000 1.133 312 I CA 1.253 62.536 61.300 -0.029 0.000 1.413 312 I CB -1.525 36.448 38.000 -0.045 0.000 1.073 312 I HN 0.373 nan 8.210 nan 0.000 0.424 313 A N 0.331 123.130 122.820 -0.036 0.000 2.019 313 A HA 0.097 4.287 4.320 -0.217 0.000 0.219 313 A C 1.872 179.493 177.584 0.062 0.000 1.164 313 A CA 1.275 53.314 52.037 0.004 0.000 0.644 313 A CB -0.965 17.997 19.000 -0.063 0.000 0.805 313 A HN 0.507 nan 8.150 nan 0.000 0.449 314 G N -1.826 106.998 108.800 0.040 0.000 2.594 314 G HA2 -0.185 3.644 3.960 -0.217 0.000 0.297 314 G HA3 -0.185 3.644 3.960 -0.217 0.000 0.297 314 G C 0.828 175.758 174.900 0.049 0.000 1.273 314 G CA 1.580 46.714 45.100 0.056 0.000 0.974 314 G HN 1.380 nan 8.290 nan 0.000 0.552 315 E N -2.128 118.082 120.200 0.016 0.000 2.415 315 E HA 0.408 4.628 4.350 -0.217 0.000 0.197 315 E C 1.888 178.321 176.600 -0.279 0.000 1.007 315 E CA 1.465 57.765 56.400 -0.167 0.000 0.890 315 E CB 0.031 29.525 29.700 -0.344 0.000 0.891 315 E HN 0.753 nan 8.360 nan 0.000 0.496 316 Y N -0.815 119.538 120.300 0.088 0.000 2.453 316 Y HA 0.453 4.871 4.550 -0.219 0.000 0.247 316 Y C 1.612 177.597 175.900 0.142 0.000 1.124 316 Y CA -0.314 57.843 58.100 0.095 0.000 1.243 316 Y CB 1.303 39.798 38.460 0.059 0.000 1.213 316 Y HN 0.328 nan 8.280 nan 0.000 0.523 317 G N -0.688 108.279 108.800 0.277 0.000 2.531 317 G HA2 0.371 4.200 3.960 -0.217 0.000 0.313 317 G HA3 0.371 4.200 3.960 -0.217 0.000 0.313 317 G C -1.621 173.514 174.900 0.392 0.000 1.238 317 G CA -0.461 44.798 45.100 0.266 0.000 0.994 317 G HN 0.209 nan 8.290 nan 0.000 0.493 318 W N 0.445 121.795 121.300 0.084 0.000 3.425 318 W HA 0.351 4.881 4.660 -0.217 0.000 0.318 318 W C -1.521 175.004 176.519 0.010 0.000 1.201 318 W CA -0.699 56.699 57.345 0.088 0.000 1.212 318 W CB 2.009 31.618 29.460 0.248 0.000 1.355 318 W HN 0.398 nan 8.180 nan 0.000 0.515 319 N N 2.093 120.381 118.700 -0.686 0.000 2.430 319 N HA 0.374 4.984 4.740 -0.217 0.000 0.298 319 N C 0.023 175.217 175.510 -0.527 0.000 1.130 319 N CA 0.013 52.751 53.050 -0.521 0.000 0.894 319 N CB 2.140 40.348 38.487 -0.466 0.000 1.209 319 N HN 0.321 nan 8.380 nan 0.000 0.503 320 T N -2.045 112.280 114.554 -0.382 0.000 2.912 320 T HA 0.654 4.873 4.350 -0.217 0.000 0.280 320 T C -0.539 174.136 174.700 -0.042 0.000 0.989 320 T CA -0.522 61.436 62.100 -0.237 0.000 0.995 320 T CB 0.944 69.310 68.868 -0.836 0.000 1.077 320 T HN 0.324 nan 8.240 nan 0.000 0.531 321 F N 2.107 122.103 119.950 0.077 0.000 2.569 321 F HA 0.699 5.120 4.527 -0.176 0.000 0.312 321 F C -1.912 174.091 175.800 0.340 0.000 1.109 321 F CA -1.743 56.284 58.000 0.045 0.000 0.919 321 F CB 1.794 40.764 39.000 -0.050 0.000 1.211 321 F HN 0.833 nan 8.300 nan 0.000 0.446 322 F N 4.502 123.907 119.950 -0.908 0.000 2.688 322 F HA 0.537 5.272 4.527 0.347 0.000 0.308 322 F C -1.507 174.011 175.800 -0.471 0.000 1.117 322 F CA -1.101 56.706 58.000 -0.322 0.000 0.976 322 F CB 1.123 40.180 39.000 0.096 0.000 1.291 322 F HN 0.371 nan 8.300 nan 0.000 0.439 323 L N 1.602 122.853 121.223 0.047 0.000 2.731 323 L HA 0.562 4.772 4.340 -0.217 0.000 0.240 323 L C 0.618 177.793 176.870 0.509 0.000 1.120 323 L CA 0.333 55.267 54.840 0.156 0.000 0.913 323 L CB 0.804 43.010 42.059 0.246 0.000 1.213 323 L HN 0.963 nan 8.230 nan 0.000 0.515 324 G N 0.036 109.173 108.800 0.561 0.000 2.690 324 G HA2 0.526 4.356 3.960 -0.217 0.000 0.293 324 G HA3 0.526 4.356 3.960 -0.217 0.000 0.293 324 G C -1.637 173.447 174.900 0.307 0.000 1.399 324 G CA -0.309 45.055 45.100 0.440 0.000 0.890 324 G HN 0.153 nan 8.290 nan 0.000 0.485 325 N N -2.153 116.437 118.700 -0.184 0.000 3.387 325 N HA 0.197 4.807 4.740 -0.217 0.000 0.294 325 N C 0.580 175.435 175.510 -1.091 0.000 1.519 325 N CA -0.394 52.307 53.050 -0.580 0.000 0.875 325 N CB 0.320 38.718 38.487 -0.148 0.000 1.657 325 N HN 0.538 nan 8.380 nan 0.000 0.527 326 H N -1.945 116.635 119.070 -0.815 0.000 2.556 326 H HA 0.262 4.612 4.556 -0.343 0.000 0.268 326 H C -0.769 174.347 175.328 -0.353 0.000 0.996 326 H CA 0.600 56.273 56.048 -0.625 0.000 1.157 326 H CB -0.210 29.349 29.762 -0.338 0.000 1.355 326 H HN 0.528 nan 8.280 nan 0.000 0.597 327 D N 0.326 120.316 120.400 -0.683 0.000 2.501 327 D HA 0.182 4.691 4.640 -0.217 0.000 0.224 327 D C -0.217 175.940 176.300 -0.239 0.000 1.202 327 D CA -0.067 53.639 54.000 -0.489 0.000 0.829 327 D CB 0.569 41.013 40.800 -0.592 0.000 1.023 327 D HN 0.306 nan 8.370 nan 0.000 0.499 328 N N 0.637 119.222 118.700 -0.191 0.000 2.610 328 N HA 0.279 4.889 4.740 -0.217 0.000 0.264 328 N C -2.779 172.690 175.510 -0.069 0.000 1.348 328 N CA -1.104 51.898 53.050 -0.080 0.000 0.819 328 N CB 3.011 41.520 38.487 0.038 0.000 1.521 328 N HN -0.207 nan 8.380 nan 0.000 0.497 329 P HA 0.083 nan 4.420 nan 0.000 0.271 329 P C -0.327 177.011 177.300 0.064 0.000 1.233 329 P CA -0.211 62.880 63.100 -0.015 0.000 0.789 329 P CB 0.772 32.413 31.700 -0.098 0.000 0.951 330 R N 0.792 121.363 120.500 0.118 0.000 2.489 330 R HA 0.124 4.334 4.340 -0.217 0.000 0.287 330 R C 1.690 178.135 176.300 0.241 0.000 1.053 330 R CA 0.280 56.487 56.100 0.180 0.000 1.036 330 R CB -0.156 30.239 30.300 0.158 0.000 0.966 330 R HN 0.567 nan 8.270 nan 0.000 0.432 331 A N 3.830 126.843 122.820 0.320 0.000 1.896 331 A HA -0.216 3.973 4.320 -0.217 0.000 0.220 331 A C 2.077 179.864 177.584 0.339 0.000 1.206 331 A CA 2.251 54.543 52.037 0.425 0.000 0.647 331 A CB -0.647 18.622 19.000 0.449 0.000 0.828 331 A HN 0.543 nan 8.150 nan 0.000 0.455 332 V N -0.392 119.658 119.914 0.226 0.000 2.515 332 V HA -0.168 3.821 4.120 -0.217 0.000 0.250 332 V C 2.595 178.749 176.094 0.100 0.000 1.058 332 V CA 2.671 65.045 62.300 0.123 0.000 1.064 332 V CB -0.370 31.488 31.823 0.059 0.000 0.675 332 V HN 0.592 nan 8.190 nan 0.000 0.461 333 S N -1.541 114.235 115.700 0.126 0.000 2.387 333 S HA -0.166 4.174 4.470 -0.217 0.000 0.226 333 S C 1.793 176.483 174.600 0.150 0.000 1.026 333 S CA 1.433 59.701 58.200 0.113 0.000 0.972 333 S CB -0.418 62.844 63.200 0.104 0.000 0.814 333 S HN 0.868 nan 8.310 nan 0.000 0.477 334 H N -0.831 118.245 119.070 0.010 0.000 2.343 334 H HA 0.047 4.467 4.556 -0.226 0.000 0.303 334 H C 0.960 176.191 175.328 -0.162 0.000 1.068 334 H CA 1.283 57.244 56.048 -0.145 0.000 1.359 334 H CB 0.068 29.639 29.762 -0.319 0.000 1.402 334 H HN 0.407 nan 8.280 nan 0.000 0.515 335 F N -0.133 119.872 119.950 0.092 0.000 2.720 335 F HA 0.287 4.672 4.527 -0.238 0.000 0.301 335 F C 1.442 177.315 175.800 0.121 0.000 1.103 335 F CA 0.324 58.354 58.000 0.050 0.000 1.291 335 F CB 0.780 39.805 39.000 0.042 0.000 1.086 335 F HN 0.125 nan 8.300 nan 0.000 0.592 336 G N -1.194 107.720 108.800 0.189 0.000 3.039 336 G HA2 0.303 4.133 3.960 -0.217 0.000 0.159 336 G HA3 0.303 4.133 3.960 -0.217 0.000 0.159 336 G C -1.447 173.436 174.900 -0.027 0.000 1.284 336 G CA -0.149 44.892 45.100 -0.098 0.000 0.996 336 G HN -0.055 nan 8.290 nan 0.000 0.592 337 D N -0.008 120.261 120.400 -0.219 0.000 2.402 337 D HA 0.203 4.712 4.640 -0.217 0.000 0.252 337 D C -0.350 175.944 176.300 -0.009 0.000 1.294 337 D CA -0.474 53.521 54.000 -0.009 0.000 0.948 337 D CB 1.461 42.305 40.800 0.074 0.000 1.202 337 D HN 0.280 nan 8.370 nan 0.000 0.561 338 D N 2.371 122.793 120.400 0.036 0.000 2.336 338 D HA -0.019 4.491 4.640 -0.217 0.000 0.229 338 D C 0.373 176.698 176.300 0.042 0.000 1.061 338 D CA -0.139 53.877 54.000 0.025 0.000 0.875 338 D CB -0.062 40.754 40.800 0.026 0.000 0.904 338 D HN 0.164 nan 8.370 nan 0.000 0.525 339 R N 0.755 121.314 120.500 0.099 0.000 2.698 339 R HA 0.081 4.290 4.340 -0.217 0.000 0.266 339 R C -1.445 174.869 176.300 0.023 0.000 1.026 339 R CA -0.974 55.178 56.100 0.087 0.000 1.102 339 R CB 0.130 30.541 30.300 0.185 0.000 0.978 339 R HN 0.002 nan 8.270 nan 0.000 0.436 340 P HA -0.287 nan 4.420 nan 0.000 0.218 340 P C 1.000 178.216 177.300 -0.141 0.000 1.154 340 P CA 1.444 64.496 63.100 -0.080 0.000 0.872 340 P CB 0.113 31.762 31.700 -0.085 0.000 0.790 341 Q N -2.056 117.595 119.800 -0.248 0.000 2.472 341 Q HA -0.104 4.106 4.340 -0.217 0.000 0.208 341 Q C 1.068 176.701 176.000 -0.611 0.000 0.958 341 Q CA 1.176 56.684 55.803 -0.490 0.000 0.932 341 Q CB -0.810 27.508 28.738 -0.700 0.000 1.007 341 Q HN 0.443 nan 8.270 nan 0.000 0.508 342 W N 0.213 121.482 121.300 -0.052 0.000 2.725 342 W HA 0.392 4.921 4.660 -0.218 0.000 0.336 342 W C 2.182 178.556 176.519 -0.242 0.000 1.012 342 W CA -0.733 56.541 57.345 -0.118 0.000 1.566 342 W CB 0.601 30.016 29.460 -0.076 0.000 1.068 342 W HN 0.005 nan 8.180 nan 0.000 0.546 343 R N 1.729 122.236 120.500 0.012 0.000 2.094 343 R HA -0.201 4.008 4.340 -0.217 0.000 0.239 343 R C 1.468 177.718 176.300 -0.083 0.000 1.137 343 R CA 2.375 58.443 56.100 -0.054 0.000 0.943 343 R CB -0.151 30.130 30.300 -0.033 0.000 0.850 343 R HN 0.236 nan 8.270 nan 0.000 0.433 344 E N -0.313 119.853 120.200 -0.057 0.000 2.072 344 E HA -0.150 4.070 4.350 -0.217 0.000 0.191 344 E C 1.995 178.539 176.600 -0.092 0.000 0.985 344 E CA 1.099 57.469 56.400 -0.048 0.000 0.801 344 E CB -0.126 29.555 29.700 -0.032 0.000 0.750 344 E HN 0.472 nan 8.360 nan 0.000 0.452 345 A N 1.452 124.224 122.820 -0.080 0.000 1.877 345 A HA -0.215 3.975 4.320 -0.217 0.000 0.216 345 A C 2.354 179.794 177.584 -0.241 0.000 1.186 345 A CA 2.065 54.053 52.037 -0.081 0.000 0.620 345 A CB -0.698 18.381 19.000 0.130 0.000 0.822 345 A HN 0.334 nan 8.150 nan 0.000 0.443 346 S N -0.102 115.274 115.700 -0.540 0.000 2.406 346 S HA 0.146 4.485 4.470 -0.217 0.000 0.228 346 S C 2.045 176.353 174.600 -0.486 0.000 1.020 346 S CA 1.155 58.730 58.200 -1.041 0.000 0.965 346 S CB -0.530 61.543 63.200 -1.878 0.000 0.798 346 S HN 0.857 nan 8.310 nan 0.000 0.488 347 A N 2.209 124.883 122.820 -0.243 0.000 1.930 347 A HA 0.011 4.201 4.320 -0.217 0.000 0.217 347 A C 2.247 179.842 177.584 0.019 0.000 1.175 347 A CA 1.392 53.411 52.037 -0.030 0.000 0.627 347 A CB -0.517 18.523 19.000 0.065 0.000 0.815 347 A HN 0.586 nan 8.150 nan 0.000 0.443 348 K N -0.244 120.104 120.400 -0.086 0.000 2.057 348 K HA -0.014 4.176 4.320 -0.217 0.000 0.206 348 K C 2.320 178.881 176.600 -0.065 0.000 1.050 348 K CA 1.011 57.204 56.287 -0.157 0.000 0.935 348 K CB -0.313 31.789 32.500 -0.665 0.000 0.715 348 K HN 0.426 nan 8.250 nan 0.000 0.439 349 A N 1.553 124.315 122.820 -0.097 0.000 1.883 349 A HA -0.151 4.038 4.320 -0.217 0.000 0.217 349 A C 2.095 179.704 177.584 0.041 0.000 1.186 349 A CA 1.348 53.382 52.037 -0.006 0.000 0.624 349 A CB -0.697 18.331 19.000 0.047 0.000 0.822 349 A HN 0.171 nan 8.150 nan 0.000 0.444 350 L N -0.971 120.261 121.223 0.014 0.000 2.201 350 L HA -0.147 4.063 4.340 -0.217 0.000 0.212 350 L C 3.006 179.974 176.870 0.162 0.000 1.105 350 L CA 0.775 55.694 54.840 0.131 0.000 0.775 350 L CB -0.536 41.617 42.059 0.157 0.000 0.913 350 L HN 0.459 nan 8.230 nan 0.000 0.440 351 A N -0.229 122.614 122.820 0.039 0.000 1.898 351 A HA -0.167 4.023 4.320 -0.217 0.000 0.216 351 A C 2.374 179.917 177.584 -0.068 0.000 1.181 351 A CA 2.139 54.028 52.037 -0.246 0.000 0.620 351 A CB -0.774 17.742 19.000 -0.807 0.000 0.819 351 A HN 0.329 nan 8.150 nan 0.000 0.442 352 T N -0.277 114.328 114.554 0.085 0.000 2.746 352 T HA -0.126 4.094 4.350 -0.217 0.000 0.267 352 T C 1.893 176.657 174.700 0.106 0.000 1.039 352 T CA 1.614 63.764 62.100 0.084 0.000 1.142 352 T CB -0.425 68.531 68.868 0.146 0.000 0.866 352 T HN 0.145 nan 8.240 nan 0.000 0.444 353 V N 1.535 121.570 119.914 0.201 0.000 2.261 353 V HA -0.208 3.781 4.120 -0.217 0.000 0.246 353 V C 2.805 178.979 176.094 0.135 0.000 1.047 353 V CA 2.153 64.624 62.300 0.284 0.000 1.015 353 V CB -1.193 30.915 31.823 0.475 0.000 0.642 353 V HN 0.531 nan 8.190 nan 0.000 0.446 354 T N 0.393 115.086 114.554 0.232 0.000 2.665 354 T HA -0.178 4.042 4.350 -0.217 0.000 0.268 354 T C 1.636 176.448 174.700 0.188 0.000 1.035 354 T CA 1.607 63.908 62.100 0.334 0.000 1.151 354 T CB -0.308 68.832 68.868 0.452 0.000 0.862 354 T HN 0.310 nan 8.240 nan 0.000 0.438 355 L N 1.296 122.590 121.223 0.119 0.000 2.591 355 L HA 0.127 4.337 4.340 -0.217 0.000 0.228 355 L C 1.813 178.706 176.870 0.038 0.000 1.133 355 L CA 0.653 55.544 54.840 0.085 0.000 0.880 355 L CB -0.176 41.903 42.059 0.033 0.000 1.033 355 L HN 0.372 nan 8.230 nan 0.000 0.450 356 T N -5.350 109.223 114.554 0.030 0.000 3.200 356 T HA 0.215 4.434 4.350 -0.217 0.000 0.284 356 T C 0.631 175.375 174.700 0.074 0.000 1.009 356 T CA -0.508 61.630 62.100 0.064 0.000 0.907 356 T CB 0.298 69.210 68.868 0.073 0.000 1.120 356 T HN -0.090 nan 8.240 nan 0.000 0.534 357 Q N 1.916 121.623 119.800 -0.155 0.000 2.260 357 Q HA 0.356 4.566 4.340 -0.217 0.000 0.238 357 Q C -0.081 175.774 176.000 -0.242 0.000 0.948 357 Q CA -0.434 55.120 55.803 -0.415 0.000 0.895 357 Q CB 1.531 29.617 28.738 -1.087 0.000 1.218 357 Q HN 0.437 nan 8.270 nan 0.000 0.470 358 R N 0.178 120.485 120.500 -0.322 0.000 2.242 358 R HA 0.436 4.646 4.340 -0.217 0.000 0.334 358 R C -0.156 175.868 176.300 -0.460 0.000 1.071 358 R CA 0.639 56.592 56.100 -0.246 0.000 0.922 358 R CB -0.327 29.837 30.300 -0.226 0.000 1.023 358 R HN 0.785 nan 8.270 nan 0.000 0.458 359 G N 1.445 110.008 108.800 -0.396 0.000 2.369 359 G HA2 -0.068 3.761 3.960 -0.217 0.000 0.295 359 G HA3 -0.068 3.761 3.960 -0.217 0.000 0.295 359 G C -1.303 173.680 174.900 0.138 0.000 1.298 359 G CA -0.939 43.791 45.100 -0.618 0.000 0.940 359 G HN 0.366 nan 8.290 nan 0.000 0.536 360 T N 3.664 118.393 114.554 0.292 0.000 2.738 360 T HA 0.608 4.828 4.350 -0.217 0.000 0.298 360 T C -2.279 172.689 174.700 0.447 0.000 0.962 360 T CA -0.674 61.712 62.100 0.477 0.000 0.972 360 T CB 1.688 70.900 68.868 0.574 0.000 0.928 360 T HN 0.497 nan 8.240 nan 0.000 0.474 361 P HA 0.348 nan 4.420 nan 0.000 0.280 361 P C -1.119 176.467 177.300 0.477 0.000 1.244 361 P CA -0.520 62.886 63.100 0.510 0.000 0.784 361 P CB 0.607 32.559 31.700 0.419 0.000 0.913 362 F N 2.700 122.926 119.950 0.461 0.000 2.427 362 F HA 0.429 4.883 4.527 -0.121 0.000 0.348 362 F C 0.666 176.741 175.800 0.458 0.000 1.125 362 F CA -0.708 57.592 58.000 0.500 0.000 0.989 362 F CB 1.176 40.492 39.000 0.527 0.000 1.165 362 F HN 0.117 nan 8.300 nan 0.000 0.442 363 I N 4.487 125.334 120.570 0.462 0.000 2.331 363 I HA 0.174 4.214 4.170 -0.217 0.000 0.292 363 I C -0.485 175.690 176.117 0.097 0.000 0.998 363 I CA -0.684 60.807 61.300 0.319 0.000 1.267 363 I CB 0.896 39.049 38.000 0.254 0.000 1.386 363 I HN 0.387 nan 8.210 nan 0.000 0.476 364 F N 6.606 126.576 119.950 0.035 0.000 2.410 364 F HA 0.230 4.652 4.527 -0.176 0.000 0.348 364 F C 0.588 176.254 175.800 -0.223 0.000 1.106 364 F CA -0.832 57.128 58.000 -0.066 0.000 1.163 364 F CB 0.756 39.812 39.000 0.094 0.000 1.129 364 F HN 0.504 nan 8.300 nan 0.000 0.516 365 Q N 4.603 123.661 119.800 -1.237 0.000 2.436 365 Q HA 0.282 4.492 4.340 -0.217 0.000 0.326 365 Q C 0.800 176.654 176.000 -0.242 0.000 1.079 365 Q CA 0.693 56.112 55.803 -0.640 0.000 1.049 365 Q CB -0.097 28.475 28.738 -0.276 0.000 1.047 365 Q HN 1.173 nan 8.270 nan 0.000 0.386 366 G N 3.111 111.985 108.800 0.122 0.000 2.279 366 G HA2 -0.263 3.566 3.960 -0.217 0.000 0.223 366 G HA3 -0.263 3.566 3.960 -0.217 0.000 0.223 366 G C 0.441 175.292 174.900 -0.082 0.000 1.015 366 G CA 0.144 45.146 45.100 -0.164 0.000 0.621 366 G HN 0.675 nan 8.290 nan 0.000 0.506 367 D N 1.428 121.824 120.400 -0.006 0.000 2.264 367 D HA -0.024 4.485 4.640 -0.217 0.000 0.208 367 D C 2.410 178.643 176.300 -0.112 0.000 0.966 367 D CA 1.296 55.326 54.000 0.051 0.000 0.864 367 D CB -0.120 40.796 40.800 0.192 0.000 0.933 367 D HN 0.759 nan 8.370 nan 0.000 0.499 368 E N 0.801 120.826 120.200 -0.292 0.000 2.478 368 E HA -0.117 4.103 4.350 -0.217 0.000 0.198 368 E C 1.626 178.239 176.600 0.022 0.000 1.046 368 E CA 0.370 56.464 56.400 -0.510 0.000 0.870 368 E CB -0.259 29.260 29.700 -0.301 0.000 0.818 368 E HN 0.347 nan 8.360 nan 0.000 0.527 369 L N -0.537 120.704 121.223 0.029 0.000 2.638 369 L HA 0.332 4.542 4.340 -0.217 0.000 0.232 369 L C 1.253 178.144 176.870 0.035 0.000 1.099 369 L CA 0.256 55.120 54.840 0.039 0.000 0.883 369 L CB 0.242 42.214 42.059 -0.145 0.000 1.136 369 L HN 0.282 nan 8.230 nan 0.000 0.492 370 G N 0.952 109.785 108.800 0.054 0.000 2.149 370 G HA2 -0.274 3.556 3.960 -0.217 0.000 0.235 370 G HA3 -0.274 3.556 3.960 -0.217 0.000 0.235 370 G C 0.237 175.145 174.900 0.014 0.000 1.018 370 G CA -0.200 44.938 45.100 0.063 0.000 0.728 370 G HN 0.177 nan 8.290 nan 0.000 0.508 371 M N 1.090 120.677 119.600 -0.021 0.000 2.252 371 M HA 0.359 4.709 4.480 -0.217 0.000 0.329 371 M C 1.413 177.728 176.300 0.024 0.000 1.101 371 M CA 1.504 56.781 55.300 -0.038 0.000 1.117 371 M CB 0.407 32.954 32.600 -0.088 0.000 1.563 371 M HN 0.585 nan 8.290 nan 0.000 0.445 372 T N -0.659 113.902 114.554 0.011 0.000 2.841 372 T HA 0.458 4.678 4.350 -0.217 0.000 0.276 372 T C 0.065 174.792 174.700 0.044 0.000 1.003 372 T CA -1.195 60.924 62.100 0.032 0.000 0.995 372 T CB 0.845 69.713 68.868 0.000 0.000 1.260 372 T HN 0.537 nan 8.240 nan 0.000 0.581 373 N N 0.090 118.823 118.700 0.054 0.000 2.340 373 N HA 0.220 4.829 4.740 -0.217 0.000 0.236 373 N C -1.138 174.370 175.510 -0.004 0.000 1.296 373 N CA -0.198 52.898 53.050 0.077 0.000 0.896 373 N CB -0.103 38.444 38.487 0.101 0.000 1.127 373 N HN 0.705 nan 8.380 nan 0.000 0.442 374 Y N 1.737 121.916 120.300 -0.201 0.000 2.361 374 Y HA 0.370 4.789 4.550 -0.218 0.000 0.332 374 Y C -1.937 173.604 175.900 -0.598 0.000 1.101 374 Y CA -2.126 55.676 58.100 -0.497 0.000 1.137 374 Y CB 1.434 39.385 38.460 -0.848 0.000 1.207 374 Y HN 0.442 nan 8.280 nan 0.000 0.463 375 P HA 0.078 nan 4.420 nan 0.000 0.237 375 P C -1.072 175.883 177.300 -0.574 0.000 1.788 375 P CA 0.160 62.852 63.100 -0.680 0.000 1.061 375 P CB -0.897 30.461 31.700 -0.569 0.000 1.967 376 F N 2.127 122.031 119.950 -0.076 0.000 2.563 376 F HA 0.051 4.445 4.527 -0.222 0.000 0.363 376 F C 1.853 177.636 175.800 -0.028 0.000 1.123 376 F CA 0.511 58.483 58.000 -0.047 0.000 1.307 376 F CB 0.449 39.277 39.000 -0.287 0.000 1.115 376 F HN 0.057 nan 8.300 nan 0.000 0.592 377 K N 0.239 120.738 120.400 0.165 0.000 2.399 377 K HA 0.136 4.325 4.320 -0.217 0.000 0.196 377 K C 0.517 177.200 176.600 0.137 0.000 1.117 377 K CA 0.663 57.018 56.287 0.112 0.000 0.965 377 K CB 0.364 32.897 32.500 0.056 0.000 0.983 377 K HN 0.761 nan 8.250 nan 0.000 0.531 378 T N -3.033 111.617 114.554 0.159 0.000 2.864 378 T HA 0.430 4.650 4.350 -0.217 0.000 0.299 378 T C 1.049 175.893 174.700 0.239 0.000 1.166 378 T CA -0.774 61.423 62.100 0.162 0.000 1.007 378 T CB 1.185 70.115 68.868 0.104 0.000 1.219 378 T HN -0.118 nan 8.240 nan 0.000 0.506 379 L N 0.289 121.649 121.223 0.228 0.000 2.265 379 L HA -0.078 4.132 4.340 -0.217 0.000 0.215 379 L C 2.464 179.478 176.870 0.241 0.000 1.117 379 L CA 1.090 56.098 54.840 0.280 0.000 0.782 379 L CB -0.444 41.669 42.059 0.088 0.000 0.914 379 L HN 0.670 nan 8.230 nan 0.000 0.441 380 Q N -0.519 119.353 119.800 0.121 0.000 2.436 380 Q HA -0.128 4.082 4.340 -0.217 0.000 0.209 380 Q C 1.377 177.419 176.000 0.070 0.000 0.965 380 Q CA 0.787 56.630 55.803 0.068 0.000 0.910 380 Q CB -0.181 28.575 28.738 0.029 0.000 0.980 380 Q HN 0.328 nan 8.270 nan 0.000 0.491 381 D N -0.958 119.486 120.400 0.074 0.000 2.363 381 D HA -0.019 4.490 4.640 -0.217 0.000 0.220 381 D C -0.538 175.695 176.300 -0.112 0.000 0.994 381 D CA 0.355 54.350 54.000 -0.009 0.000 0.890 381 D CB 0.142 40.983 40.800 0.069 0.000 0.906 381 D HN 0.151 nan 8.370 nan 0.000 0.530 382 F N -0.032 119.909 119.950 -0.013 0.000 2.422 382 F HA 0.181 4.574 4.527 -0.223 0.000 0.333 382 F C 1.506 177.266 175.800 -0.066 0.000 1.095 382 F CA -0.900 57.032 58.000 -0.113 0.000 1.038 382 F CB 1.629 40.474 39.000 -0.259 0.000 1.156 382 F HN -0.305 nan 8.300 nan 0.000 0.483 383 D N 0.189 120.679 120.400 0.150 0.000 2.324 383 D HA -0.093 4.416 4.640 -0.217 0.000 0.212 383 D C 0.219 176.586 176.300 0.112 0.000 0.984 383 D CA 0.214 54.306 54.000 0.154 0.000 0.885 383 D CB 0.045 41.025 40.800 0.299 0.000 0.996 383 D HN 0.421 nan 8.370 nan 0.000 0.505 384 D N 0.839 121.297 120.400 0.096 0.000 2.520 384 D HA -0.123 4.386 4.640 -0.217 0.000 0.243 384 D C 1.479 177.669 176.300 -0.184 0.000 1.160 384 D CA 0.140 54.121 54.000 -0.030 0.000 0.877 384 D CB 0.257 41.029 40.800 -0.047 0.000 1.150 384 D HN 0.322 nan 8.370 nan 0.000 0.494 385 I N 3.210 123.621 120.570 -0.264 0.000 2.423 385 I HA -0.248 3.792 4.170 -0.217 0.000 0.254 385 I C 1.845 177.607 176.117 -0.591 0.000 1.151 385 I CA 1.292 62.361 61.300 -0.385 0.000 1.421 385 I CB 0.072 37.815 38.000 -0.428 0.000 1.079 385 I HN 0.572 nan 8.210 nan 0.000 0.431 386 E N 0.043 119.788 120.200 -0.758 0.000 2.153 386 E HA -0.186 4.034 4.350 -0.217 0.000 0.194 386 E C 2.125 178.222 176.600 -0.838 0.000 0.988 386 E CA 1.318 57.243 56.400 -0.791 0.000 0.811 386 E CB 0.151 29.491 29.700 -0.600 0.000 0.746 386 E HN 0.447 nan 8.360 nan 0.000 0.466 387 V N 1.207 120.786 119.914 -0.558 0.000 2.453 387 V HA -0.198 3.792 4.120 -0.217 0.000 0.247 387 V C 2.157 178.098 176.094 -0.255 0.000 1.048 387 V CA 1.633 63.677 62.300 -0.426 0.000 1.049 387 V CB -0.318 31.214 31.823 -0.485 0.000 0.672 387 V HN 0.209 nan 8.190 nan 0.000 0.457 388 K N 0.374 120.638 120.400 -0.227 0.000 2.097 388 K HA -0.103 4.087 4.320 -0.217 0.000 0.206 388 K C 2.241 178.826 176.600 -0.027 0.000 1.049 388 K CA 1.417 57.639 56.287 -0.107 0.000 0.933 388 K CB -0.553 31.875 32.500 -0.119 0.000 0.717 388 K HN 0.555 nan 8.250 nan 0.000 0.442 389 G N 0.895 109.616 108.800 -0.133 0.000 2.402 389 G HA2 -0.208 3.621 3.960 -0.217 0.000 0.216 389 G HA3 -0.208 3.621 3.960 -0.217 0.000 0.216 389 G C 1.184 176.146 174.900 0.104 0.000 1.162 389 G CA 0.458 45.543 45.100 -0.025 0.000 0.777 389 G HN 0.108 nan 8.290 nan 0.000 0.539 390 F N -0.047 119.921 119.950 0.030 0.000 2.234 390 F HA 0.143 4.537 4.527 -0.222 0.000 0.299 390 F C 2.162 177.961 175.800 -0.001 0.000 1.087 390 F CA -0.217 57.778 58.000 -0.008 0.000 1.340 390 F CB -0.993 37.721 39.000 -0.477 0.000 1.031 390 F HN 0.166 nan 8.300 nan 0.000 0.500 391 F N 1.055 121.016 119.950 0.018 0.000 2.134 391 F HA -0.230 4.166 4.527 -0.219 0.000 0.299 391 F C 2.668 178.479 175.800 0.018 0.000 1.097 391 F CA 1.928 59.914 58.000 -0.024 0.000 1.264 391 F CB -0.554 38.408 39.000 -0.062 0.000 1.001 391 F HN 0.046 nan 8.300 nan 0.000 0.479 392 Q N -0.016 119.920 119.800 0.226 0.000 2.050 392 Q HA -0.221 3.989 4.340 -0.217 0.000 0.202 392 Q C 1.496 177.496 176.000 -0.000 0.000 0.980 392 Q CA 2.133 58.007 55.803 0.119 0.000 0.840 392 Q CB -0.230 28.578 28.738 0.116 0.000 0.898 392 Q HN 0.341 nan 8.270 nan 0.000 0.424 393 D N -1.175 119.228 120.400 0.004 0.000 2.249 393 D HA -0.060 4.450 4.640 -0.217 0.000 0.205 393 D C 0.900 176.899 176.300 -0.503 0.000 0.962 393 D CA 0.939 54.809 54.000 -0.217 0.000 0.860 393 D CB 0.171 40.839 40.800 -0.219 0.000 0.955 393 D HN 0.415 nan 8.370 nan 0.000 0.505 394 Y N -0.753 119.544 120.300 -0.005 0.000 2.589 394 Y HA 0.107 4.527 4.550 -0.218 0.000 0.271 394 Y C 2.175 177.989 175.900 -0.143 0.000 1.107 394 Y CA -0.008 58.087 58.100 -0.008 0.000 1.273 394 Y CB 0.258 38.770 38.460 0.087 0.000 1.266 394 Y HN -0.224 nan 8.280 nan 0.000 0.504 395 V N 0.018 119.792 119.914 -0.233 0.000 2.426 395 V HA -0.123 3.867 4.120 -0.217 0.000 0.242 395 V C 1.674 177.525 176.094 -0.405 0.000 1.036 395 V CA 1.607 63.624 62.300 -0.473 0.000 1.044 395 V CB -0.358 30.783 31.823 -1.137 0.000 0.688 395 V HN 0.289 nan 8.190 nan 0.000 0.462 396 E N 0.933 120.894 120.200 -0.398 0.000 2.265 396 E HA -0.167 4.053 4.350 -0.217 0.000 0.196 396 E C 2.041 178.580 176.600 -0.102 0.000 0.996 396 E CA 1.682 57.977 56.400 -0.176 0.000 0.832 396 E CB -0.192 29.474 29.700 -0.057 0.000 0.756 396 E HN 0.788 nan 8.360 nan 0.000 0.491 397 T N -3.138 111.351 114.554 -0.109 0.000 3.129 397 T HA 0.233 4.452 4.350 -0.217 0.000 0.251 397 T C 1.536 176.205 174.700 -0.052 0.000 1.117 397 T CA 0.324 62.377 62.100 -0.078 0.000 1.034 397 T CB 0.529 69.334 68.868 -0.106 0.000 0.968 397 T HN 0.248 nan 8.240 nan 0.000 0.526 398 G N 1.812 110.580 108.800 -0.054 0.000 2.148 398 G HA2 -0.310 3.519 3.960 -0.217 0.000 0.254 398 G HA3 -0.310 3.519 3.960 -0.217 0.000 0.254 398 G C 0.793 175.702 174.900 0.016 0.000 0.981 398 G CA 0.496 45.583 45.100 -0.023 0.000 0.670 398 G HN 0.565 nan 8.290 nan 0.000 0.528 399 K N -0.113 120.316 120.400 0.047 0.000 2.228 399 K HA 0.471 4.661 4.320 -0.217 0.000 0.202 399 K C 1.176 177.880 176.600 0.172 0.000 1.051 399 K CA 1.171 57.533 56.287 0.124 0.000 0.960 399 K CB 0.217 32.842 32.500 0.208 0.000 0.743 399 K HN 0.862 nan 8.250 nan 0.000 0.458 400 A N 0.690 123.604 122.820 0.157 0.000 2.606 400 A HA 0.412 4.601 4.320 -0.217 0.000 0.293 400 A C -0.491 177.124 177.584 0.051 0.000 1.082 400 A CA -0.861 51.275 52.037 0.165 0.000 0.685 400 A CB 1.129 20.331 19.000 0.337 0.000 1.284 400 A HN 0.113 nan 8.150 nan 0.000 0.408 401 T N -1.166 113.421 114.554 0.054 0.000 2.874 401 T HA 0.579 4.799 4.350 -0.217 0.000 0.281 401 T C 1.340 176.040 174.700 -0.000 0.000 0.994 401 T CA 0.183 62.293 62.100 0.017 0.000 1.015 401 T CB 1.356 70.250 68.868 0.043 0.000 1.028 401 T HN 1.711 nan 8.240 nan 0.000 0.523 402 A N 0.668 123.499 122.820 0.018 0.000 1.933 402 A HA 0.088 4.278 4.320 -0.217 0.000 0.218 402 A C 2.593 180.224 177.584 0.077 0.000 1.175 402 A CA 2.062 54.151 52.037 0.088 0.000 0.628 402 A CB -1.798 17.334 19.000 0.220 0.000 0.814 402 A HN 1.160 nan 8.150 nan 0.000 0.444 403 E N 0.243 120.489 120.200 0.076 0.000 2.077 403 E HA -0.252 3.968 4.350 -0.217 0.000 0.193 403 E C 1.768 178.416 176.600 0.079 0.000 0.989 403 E CA 1.596 58.043 56.400 0.079 0.000 0.800 403 E CB -0.803 28.941 29.700 0.072 0.000 0.746 403 E HN 0.850 nan 8.360 nan 0.000 0.452 404 E N -0.622 119.629 120.200 0.086 0.000 2.110 404 E HA -0.094 4.126 4.350 -0.217 0.000 0.193 404 E C 2.212 178.892 176.600 0.133 0.000 0.988 404 E CA 1.102 57.583 56.400 0.135 0.000 0.804 404 E CB -0.122 29.691 29.700 0.188 0.000 0.745 404 E HN 0.425 nan 8.360 nan 0.000 0.458 405 L N 1.001 122.214 121.223 -0.016 0.000 2.027 405 L HA -0.134 4.076 4.340 -0.217 0.000 0.206 405 L C 2.184 178.963 176.870 -0.151 0.000 1.074 405 L CA 1.278 55.943 54.840 -0.292 0.000 0.745 405 L CB -0.511 41.282 42.059 -0.442 0.000 0.898 405 L HN 0.134 nan 8.230 nan 0.000 0.433 406 L N -0.792 120.415 121.223 -0.027 0.000 1.989 406 L HA -0.209 4.001 4.340 -0.217 0.000 0.211 406 L C 2.333 179.268 176.870 0.109 0.000 1.071 406 L CA 2.606 57.486 54.840 0.066 0.000 0.749 406 L CB -1.294 40.852 42.059 0.144 0.000 0.890 406 L HN 0.345 nan 8.230 nan 0.000 0.431 407 T N 0.302 114.917 114.554 0.101 0.000 2.665 407 T HA -0.170 4.050 4.350 -0.217 0.000 0.268 407 T C 1.755 176.511 174.700 0.094 0.000 1.035 407 T CA 1.883 64.047 62.100 0.106 0.000 1.151 407 T CB -0.313 68.612 68.868 0.095 0.000 0.862 407 T HN 0.467 nan 8.240 nan 0.000 0.438 408 N N 0.303 119.048 118.700 0.076 0.000 2.220 408 N HA 0.013 4.623 4.740 -0.217 0.000 0.182 408 N C 1.950 177.471 175.510 0.019 0.000 1.023 408 N CA 0.600 53.669 53.050 0.030 0.000 0.856 408 N CB -0.474 37.983 38.487 -0.050 0.000 0.997 408 N HN 0.129 nan 8.380 nan 0.000 0.429 409 V N 2.061 121.962 119.914 -0.022 0.000 2.759 409 V HA -0.097 3.893 4.120 -0.217 0.000 0.256 409 V C 2.217 178.313 176.094 0.002 0.000 1.080 409 V CA 1.408 63.649 62.300 -0.098 0.000 1.101 409 V CB -0.658 30.957 31.823 -0.345 0.000 0.698 409 V HN 0.245 nan 8.190 nan 0.000 0.477 410 A N -0.343 122.566 122.820 0.148 0.000 2.019 410 A HA -0.109 4.081 4.320 -0.217 0.000 0.219 410 A C 1.979 179.734 177.584 0.285 0.000 1.164 410 A CA 1.799 54.050 52.037 0.358 0.000 0.644 410 A CB -0.372 18.866 19.000 0.396 0.000 0.805 410 A HN 0.601 nan 8.150 nan 0.000 0.449 411 L N -0.863 120.451 121.223 0.152 0.000 2.529 411 L HA 0.031 4.241 4.340 -0.217 0.000 0.223 411 L C 2.186 179.079 176.870 0.039 0.000 1.113 411 L CA 1.285 56.185 54.840 0.100 0.000 0.861 411 L CB -0.147 41.944 42.059 0.054 0.000 1.012 411 L HN 0.569 nan 8.230 nan 0.000 0.461 412 T N -5.997 108.578 114.554 0.034 0.000 2.958 412 T HA 0.083 4.302 4.350 -0.217 0.000 0.256 412 T C 0.909 175.627 174.700 0.030 0.000 0.983 412 T CA -0.131 61.962 62.100 -0.011 0.000 0.924 412 T CB 0.203 69.064 68.868 -0.013 0.000 1.136 412 T HN 0.026 nan 8.240 nan 0.000 0.506 413 S N 1.260 117.002 115.700 0.070 0.000 2.552 413 S HA 0.124 4.463 4.470 -0.217 0.000 0.289 413 S C 1.524 176.167 174.600 0.071 0.000 1.304 413 S CA -0.492 57.747 58.200 0.065 0.000 1.063 413 S CB 0.436 63.688 63.200 0.086 0.000 0.848 413 S HN 0.456 nan 8.310 nan 0.000 0.499 414 R N 2.556 123.066 120.500 0.018 0.000 2.152 414 R HA -0.080 4.130 4.340 -0.217 0.000 0.232 414 R C 0.957 177.275 176.300 0.031 0.000 1.117 414 R CA 1.361 57.441 56.100 -0.034 0.000 0.981 414 R CB -0.271 29.981 30.300 -0.080 0.000 0.870 414 R HN 0.638 nan 8.270 nan 0.000 0.451 415 D N 0.448 120.924 120.400 0.126 0.000 2.310 415 D HA -0.087 4.423 4.640 -0.217 0.000 0.212 415 D C 1.330 177.781 176.300 0.251 0.000 0.965 415 D CA 0.636 54.749 54.000 0.188 0.000 0.879 415 D CB -0.229 40.714 40.800 0.238 0.000 0.921 415 D HN 0.172 nan 8.370 nan 0.000 0.510 416 N N 0.558 119.440 118.700 0.304 0.000 2.289 416 N HA -0.115 4.495 4.740 -0.217 0.000 0.184 416 N C 1.444 177.041 175.510 0.145 0.000 1.016 416 N CA 0.850 54.065 53.050 0.276 0.000 0.872 416 N CB 0.130 38.768 38.487 0.252 0.000 0.973 416 N HN 0.127 nan 8.380 nan 0.000 0.433 417 A N 0.270 123.142 122.820 0.087 0.000 2.238 417 A HA 0.137 4.327 4.320 -0.217 0.000 0.210 417 A C 1.693 179.383 177.584 0.176 0.000 1.179 417 A CA 0.065 52.168 52.037 0.110 0.000 0.827 417 A CB 0.195 19.077 19.000 -0.196 0.000 0.856 417 A HN 0.153 nan 8.150 nan 0.000 0.488 418 R N 0.437 120.977 120.500 0.067 0.000 2.432 418 R HA 0.096 4.306 4.340 -0.217 0.000 0.260 418 R C 0.300 176.621 176.300 0.036 0.000 0.935 418 R CA 0.536 56.690 56.100 0.089 0.000 1.080 418 R CB 0.113 30.501 30.300 0.147 0.000 1.155 418 R HN 0.508 nan 8.270 nan 0.000 0.531 419 T N -0.178 114.327 114.554 -0.082 0.000 2.900 419 T HA 0.215 4.434 4.350 -0.217 0.000 0.307 419 T C -2.369 172.205 174.700 -0.210 0.000 1.065 419 T CA -1.706 60.240 62.100 -0.256 0.000 1.105 419 T CB 1.037 69.761 68.868 -0.239 0.000 0.979 419 T HN -0.191 nan 8.240 nan 0.000 0.544 420 P HA 0.136 nan 4.420 nan 0.000 0.266 420 P C -0.378 176.765 177.300 -0.261 0.000 1.195 420 P CA -0.454 62.311 63.100 -0.558 0.000 0.768 420 P CB 0.096 31.106 31.700 -1.150 0.000 0.838 421 F N 2.946 122.725 119.950 -0.285 0.000 2.607 421 F HA -0.016 4.376 4.527 -0.226 0.000 0.374 421 F C 0.695 176.232 175.800 -0.438 0.000 1.104 421 F CA 0.403 58.200 58.000 -0.338 0.000 1.296 421 F CB 0.269 39.023 39.000 -0.410 0.000 1.085 421 F HN 0.289 nan 8.300 nan 0.000 0.584 422 Q N 6.212 125.569 119.800 -0.738 0.000 2.441 422 Q HA 0.048 4.258 4.340 -0.217 0.000 0.234 422 Q C -0.085 175.670 176.000 -0.407 0.000 1.078 422 Q CA -0.106 55.448 55.803 -0.414 0.000 0.907 422 Q CB 0.421 28.980 28.738 -0.298 0.000 1.269 422 Q HN 0.897 nan 8.270 nan 0.000 0.502 423 W N 1.890 123.256 121.300 0.111 0.000 2.443 423 W HA -0.117 4.413 4.660 -0.217 0.000 0.296 423 W C 0.638 177.169 176.519 0.020 0.000 1.202 423 W CA 0.881 58.281 57.345 0.093 0.000 1.312 423 W CB 0.430 29.896 29.460 0.009 0.000 1.120 423 W HN 0.636 nan 8.180 nan 0.000 0.536 424 D N -2.652 117.883 120.400 0.225 0.000 3.103 424 D HA 0.027 4.537 4.640 -0.217 0.000 0.337 424 D C -0.589 175.829 176.300 0.197 0.000 1.356 424 D CA -0.294 53.804 54.000 0.163 0.000 0.951 424 D CB -0.162 40.722 40.800 0.139 0.000 1.438 424 D HN -0.120 nan 8.370 nan 0.000 0.562 425 D N -0.907 119.609 120.400 0.193 0.000 2.525 425 D HA 0.203 4.712 4.640 -0.217 0.000 0.229 425 D C 0.045 176.512 176.300 0.279 0.000 1.202 425 D CA -0.341 53.849 54.000 0.315 0.000 0.828 425 D CB -0.351 40.555 40.800 0.178 0.000 1.008 425 D HN 0.414 nan 8.370 nan 0.000 0.493 426 S N -0.565 115.228 115.700 0.155 0.000 2.652 426 S HA 0.615 4.955 4.470 -0.217 0.000 0.267 426 S C 0.768 175.392 174.600 0.039 0.000 1.201 426 S CA -0.588 57.667 58.200 0.091 0.000 0.996 426 S CB 0.735 63.962 63.200 0.044 0.000 1.054 426 S HN 0.376 nan 8.310 nan 0.000 0.561 427 A N 0.762 123.591 122.820 0.016 0.000 2.580 427 A HA 0.200 4.390 4.320 -0.217 0.000 0.244 427 A C 0.706 178.214 177.584 -0.127 0.000 1.045 427 A CA 0.462 52.483 52.037 -0.026 0.000 0.761 427 A CB -1.692 17.306 19.000 -0.004 0.000 0.962 427 A HN 1.067 nan 8.150 nan 0.000 0.512 428 N N 0.479 119.023 118.700 -0.260 0.000 2.721 428 N HA -0.160 4.450 4.740 -0.217 0.000 0.249 428 N C 0.517 175.819 175.510 -0.346 0.000 1.072 428 N CA 1.210 54.073 53.050 -0.311 0.000 0.710 428 N CB -1.225 37.233 38.487 -0.048 0.000 0.993 428 N HN 2.089 nan 8.380 nan 0.000 0.547 429 A N -1.806 120.606 122.820 -0.679 0.000 2.826 429 A HA -0.059 4.131 4.320 -0.217 0.000 0.274 429 A C 1.779 179.392 177.584 0.050 0.000 1.443 429 A CA 1.726 53.557 52.037 -0.342 0.000 0.833 429 A CB -2.025 16.791 19.000 -0.308 0.000 1.023 429 A HN 1.957 nan 8.150 nan 0.000 0.600 430 G N -3.032 105.797 108.800 0.049 0.000 2.168 430 G HA2 -0.326 3.503 3.960 -0.217 0.000 0.263 430 G HA3 -0.326 3.503 3.960 -0.217 0.000 0.263 430 G C 0.684 175.697 174.900 0.190 0.000 0.977 430 G CA 1.262 46.427 45.100 0.109 0.000 0.659 430 G HN 1.981 nan 8.290 nan 0.000 0.533 431 F N 1.046 121.073 119.950 0.128 0.000 2.206 431 F HA 0.394 4.792 4.527 -0.215 0.000 0.298 431 F C 1.203 177.033 175.800 0.049 0.000 1.090 431 F CA 2.121 60.228 58.000 0.179 0.000 1.323 431 F CB 0.313 39.408 39.000 0.157 0.000 1.028 431 F HN 0.327 nan 8.300 nan 0.000 0.492 432 T N -1.620 112.826 114.554 -0.179 0.000 2.843 432 T HA 0.315 4.535 4.350 -0.217 0.000 0.302 432 T C 0.571 175.203 174.700 -0.113 0.000 1.232 432 T CA 0.035 61.960 62.100 -0.293 0.000 1.009 432 T CB 1.358 70.051 68.868 -0.292 0.000 1.254 432 T HN 0.120 nan 8.240 nan 0.000 0.504 433 T N -0.434 114.053 114.554 -0.111 0.000 3.060 433 T HA 0.412 4.632 4.350 -0.217 0.000 0.249 433 T C 1.105 175.783 174.700 -0.037 0.000 1.079 433 T CA 0.526 62.587 62.100 -0.064 0.000 1.013 433 T CB 0.080 68.907 68.868 -0.068 0.000 0.975 433 T HN 0.693 nan 8.240 nan 0.000 0.518 434 G N 0.712 109.492 108.800 -0.033 0.000 3.019 434 G HA2 0.507 4.336 3.960 -0.217 0.000 0.152 434 G HA3 0.507 4.336 3.960 -0.217 0.000 0.152 434 G C -1.057 173.861 174.900 0.030 0.000 1.320 434 G CA -0.984 44.115 45.100 -0.001 0.000 1.013 434 G HN 0.392 nan 8.290 nan 0.000 0.593 435 K N 1.917 122.349 120.400 0.053 0.000 2.263 435 K HA 0.351 4.541 4.320 -0.217 0.000 0.272 435 K C -2.273 174.408 176.600 0.134 0.000 1.033 435 K CA -1.841 54.490 56.287 0.072 0.000 0.884 435 K CB 1.521 34.054 32.500 0.056 0.000 1.107 435 K HN 0.166 nan 8.250 nan 0.000 0.460 436 P HA -0.113 nan 4.420 nan 0.000 0.267 436 P C 0.736 178.138 177.300 0.170 0.000 1.200 436 P CA -0.138 63.117 63.100 0.260 0.000 0.772 436 P CB 0.310 32.086 31.700 0.126 0.000 0.855 437 W N 3.894 125.286 121.300 0.153 0.000 2.465 437 W HA 0.077 4.600 4.660 -0.227 0.000 0.268 437 W C -0.815 175.724 176.519 0.034 0.000 1.242 437 W CA 0.240 57.639 57.345 0.089 0.000 1.248 437 W CB -0.695 28.835 29.460 0.117 0.000 1.118 437 W HN 0.132 nan 8.180 nan 0.000 0.587 438 L N 1.831 122.476 121.223 -0.963 0.000 2.431 438 L HA 0.440 4.650 4.340 -0.217 0.000 0.266 438 L C -0.155 176.317 176.870 -0.663 0.000 0.978 438 L CA -1.497 52.732 54.840 -1.019 0.000 0.822 438 L CB 1.819 42.827 42.059 -1.752 0.000 1.310 438 L HN -0.227 nan 8.230 nan 0.000 0.409 439 K N 2.815 122.900 120.400 -0.525 0.000 2.489 439 K HA 0.252 4.442 4.320 -0.217 0.000 0.278 439 K C -0.608 175.781 176.600 -0.351 0.000 1.000 439 K CA -0.302 55.766 56.287 -0.366 0.000 1.012 439 K CB 0.630 32.980 32.500 -0.250 0.000 0.903 439 K HN 0.436 nan 8.250 nan 0.000 0.485 440 V N 3.418 123.235 119.914 -0.163 0.000 2.686 440 V HA -0.050 3.939 4.120 -0.217 0.000 0.295 440 V C 0.752 176.910 176.094 0.107 0.000 1.055 440 V CA -0.563 61.678 62.300 -0.098 0.000 1.050 440 V CB 0.904 32.644 31.823 -0.139 0.000 0.984 440 V HN 0.742 nan 8.190 nan 0.000 0.482 441 N N 5.642 124.421 118.700 0.132 0.000 2.468 441 N HA 0.084 4.693 4.740 -0.217 0.000 0.265 441 N C -1.735 173.863 175.510 0.146 0.000 1.199 441 N CA -1.310 51.831 53.050 0.151 0.000 0.928 441 N CB 1.686 40.208 38.487 0.059 0.000 1.059 441 N HN 0.316 nan 8.380 nan 0.000 0.467 442 P HA -0.101 nan 4.420 nan 0.000 0.223 442 P C 0.441 177.677 177.300 -0.107 0.000 1.144 442 P CA 0.935 64.048 63.100 0.022 0.000 0.783 442 P CB 0.063 31.715 31.700 -0.081 0.000 0.771 443 N N -0.441 118.207 118.700 -0.087 0.000 2.575 443 N HA -0.184 4.426 4.740 -0.217 0.000 0.192 443 N C 1.300 176.742 175.510 -0.112 0.000 1.200 443 N CA 0.310 53.284 53.050 -0.127 0.000 0.897 443 N CB -1.708 36.719 38.487 -0.101 0.000 0.990 443 N HN 0.337 nan 8.380 nan 0.000 0.449 444 Y N -0.030 120.222 120.300 -0.080 0.000 2.483 444 Y HA -0.071 4.348 4.550 -0.218 0.000 0.291 444 Y C 2.026 177.891 175.900 -0.058 0.000 1.143 444 Y CA 1.109 59.162 58.100 -0.080 0.000 1.289 444 Y CB -1.294 37.128 38.460 -0.063 0.000 0.983 444 Y HN 0.146 nan 8.280 nan 0.000 0.556 445 T N -2.857 111.303 114.554 -0.656 0.000 2.962 445 T HA -0.079 4.141 4.350 -0.217 0.000 0.270 445 T C 1.158 175.738 174.700 -0.199 0.000 1.088 445 T CA 1.539 63.352 62.100 -0.479 0.000 1.127 445 T CB -0.155 68.413 68.868 -0.499 0.000 0.883 445 T HN 0.415 nan 8.240 nan 0.000 0.493 446 E N 0.140 120.246 120.200 -0.158 0.000 2.434 446 E HA 0.423 4.643 4.350 -0.217 0.000 0.207 446 E C 0.160 176.724 176.600 -0.060 0.000 0.929 446 E CA 0.106 56.449 56.400 -0.094 0.000 1.001 446 E CB 0.646 30.290 29.700 -0.094 0.000 1.016 446 E HN 0.556 nan 8.360 nan 0.000 0.502 447 I N 2.532 123.066 120.570 -0.060 0.000 2.405 447 I HA 0.331 4.371 4.170 -0.217 0.000 0.280 447 I C -1.031 175.047 176.117 -0.064 0.000 1.027 447 I CA -0.785 60.481 61.300 -0.057 0.000 1.161 447 I CB 0.542 38.500 38.000 -0.071 0.000 1.300 447 I HN 0.023 nan 8.210 nan 0.000 0.463 448 N N 3.684 122.349 118.700 -0.058 0.000 2.598 448 N HA 0.492 5.102 4.740 -0.217 0.000 0.263 448 N C 0.115 175.590 175.510 -0.058 0.000 1.254 448 N CA -0.704 52.301 53.050 -0.074 0.000 0.863 448 N CB 1.503 40.009 38.487 0.033 0.000 1.586 448 N HN 0.271 nan 8.380 nan 0.000 0.491 449 A N 1.013 123.786 122.820 -0.078 0.000 1.908 449 A HA 0.014 4.203 4.320 -0.217 0.000 0.218 449 A C 2.157 179.747 177.584 0.010 0.000 1.181 449 A CA 2.197 54.226 52.037 -0.013 0.000 0.627 449 A CB -1.446 17.564 19.000 0.017 0.000 0.818 449 A HN 0.925 nan 8.150 nan 0.000 0.445 450 A N -0.545 122.308 122.820 0.055 0.000 1.877 450 A HA -0.190 4.000 4.320 -0.217 0.000 0.216 450 A C 2.309 179.905 177.584 0.019 0.000 1.186 450 A CA 1.737 53.801 52.037 0.046 0.000 0.620 450 A CB -0.526 18.514 19.000 0.067 0.000 0.822 450 A HN 0.511 nan 8.150 nan 0.000 0.443 451 R N -0.574 119.939 120.500 0.022 0.000 2.066 451 R HA -0.122 4.088 4.340 -0.217 0.000 0.232 451 R C 1.990 178.303 176.300 0.023 0.000 1.131 451 R CA 1.470 57.583 56.100 0.020 0.000 0.955 451 R CB -0.261 30.049 30.300 0.017 0.000 0.851 451 R HN 0.527 nan 8.270 nan 0.000 0.432 452 E N 0.624 120.834 120.200 0.018 0.000 2.085 452 E HA -0.209 4.011 4.350 -0.217 0.000 0.194 452 E C 2.068 178.678 176.600 0.017 0.000 0.994 452 E CA 1.280 57.714 56.400 0.056 0.000 0.801 452 E CB -0.233 29.523 29.700 0.093 0.000 0.743 452 E HN 0.448 nan 8.360 nan 0.000 0.453 453 I N 0.469 120.945 120.570 -0.157 0.000 2.394 453 I HA -0.136 3.904 4.170 -0.217 0.000 0.251 453 I C 2.251 178.374 176.117 0.009 0.000 1.136 453 I CA 1.167 62.336 61.300 -0.219 0.000 1.425 453 I CB -0.257 37.592 38.000 -0.252 0.000 1.079 453 I HN 0.058 nan 8.210 nan 0.000 0.425 454 G N -0.490 108.323 108.800 0.023 0.000 2.920 454 G HA2 -0.113 3.717 3.960 -0.217 0.000 0.208 454 G HA3 -0.113 3.717 3.960 -0.217 0.000 0.208 454 G C 0.063 175.002 174.900 0.066 0.000 1.159 454 G CA 0.058 45.186 45.100 0.047 0.000 0.784 454 G HN 0.218 nan 8.290 nan 0.000 0.535 455 D N -0.508 119.945 120.400 0.089 0.000 2.440 455 D HA 0.365 4.874 4.640 -0.217 0.000 0.239 455 D C -1.775 174.607 176.300 0.137 0.000 1.084 455 D CA -2.392 51.666 54.000 0.098 0.000 0.843 455 D CB 2.230 43.081 40.800 0.085 0.000 1.097 455 D HN -0.131 nan 8.370 nan 0.000 0.531 456 P HA -0.059 nan 4.420 nan 0.000 0.222 456 P C 0.432 177.818 177.300 0.143 0.000 1.147 456 P CA 1.005 64.185 63.100 0.133 0.000 0.790 456 P CB 0.282 32.043 31.700 0.100 0.000 0.780 457 K N -0.413 120.059 120.400 0.120 0.000 2.417 457 K HA 0.122 4.312 4.320 -0.217 0.000 0.196 457 K C 0.820 177.493 176.600 0.122 0.000 1.023 457 K CA -0.026 56.327 56.287 0.109 0.000 1.122 457 K CB 0.029 32.570 32.500 0.068 0.000 0.850 457 K HN 0.235 nan 8.250 nan 0.000 0.521 458 S N -0.842 114.958 115.700 0.167 0.000 2.624 458 S HA 0.101 4.441 4.470 -0.217 0.000 0.263 458 S C 1.528 176.278 174.600 0.250 0.000 1.287 458 S CA -0.897 57.416 58.200 0.187 0.000 0.990 458 S CB 1.379 64.711 63.200 0.220 0.000 0.950 458 S HN -0.130 nan 8.310 nan 0.000 0.561 459 V N 0.989 121.050 119.914 0.246 0.000 2.295 459 V HA -0.143 3.846 4.120 -0.217 0.000 0.246 459 V C 2.057 178.429 176.094 0.463 0.000 1.049 459 V CA 2.252 64.750 62.300 0.330 0.000 1.024 459 V CB -1.468 30.520 31.823 0.276 0.000 0.648 459 V HN 0.924 nan 8.190 nan 0.000 0.447 460 Y N 1.631 122.098 120.300 0.278 0.000 2.081 460 Y HA -0.313 4.106 4.550 -0.219 0.000 0.280 460 Y C 2.728 178.790 175.900 0.270 0.000 1.163 460 Y CA 2.196 60.454 58.100 0.263 0.000 1.135 460 Y CB -0.531 38.053 38.460 0.208 0.000 0.970 460 Y HN 0.218 nan 8.280 nan 0.000 0.498 461 S N 0.212 116.116 115.700 0.341 0.000 2.400 461 S HA -0.193 4.147 4.470 -0.217 0.000 0.232 461 S C 1.703 176.369 174.600 0.110 0.000 1.025 461 S CA 1.335 59.647 58.200 0.187 0.000 0.993 461 S CB -0.791 62.575 63.200 0.277 0.000 0.808 461 S HN 0.575 nan 8.310 nan 0.000 0.478 462 F N 1.038 121.030 119.950 0.071 0.000 2.128 462 F HA -0.021 4.374 4.527 -0.220 0.000 0.295 462 F C 1.932 177.729 175.800 -0.005 0.000 1.100 462 F CA 0.908 58.924 58.000 0.027 0.000 1.260 462 F CB -0.570 38.449 39.000 0.031 0.000 1.009 462 F HN 0.130 nan 8.300 nan 0.000 0.476 463 Y N 0.260 120.527 120.300 -0.055 0.000 2.128 463 Y HA -0.253 4.164 4.550 -0.221 0.000 0.284 463 Y C 2.833 178.594 175.900 -0.231 0.000 1.154 463 Y CA 2.206 60.233 58.100 -0.122 0.000 1.149 463 Y CB -0.590 37.855 38.460 -0.025 0.000 0.976 463 Y HN -0.035 nan 8.280 nan 0.000 0.505 464 R N 0.329 120.731 120.500 -0.163 0.000 2.091 464 R HA -0.192 4.017 4.340 -0.217 0.000 0.238 464 R C 1.867 178.073 176.300 -0.156 0.000 1.136 464 R CA 1.883 57.850 56.100 -0.222 0.000 0.959 464 R CB -0.186 29.906 30.300 -0.347 0.000 0.856 464 R HN 0.318 nan 8.270 nan 0.000 0.437 465 N N 0.402 118.992 118.700 -0.185 0.000 2.188 465 N HA -0.124 4.486 4.740 -0.217 0.000 0.184 465 N C 1.809 177.169 175.510 -0.251 0.000 1.018 465 N CA 1.012 53.949 53.050 -0.188 0.000 0.858 465 N CB -0.127 38.251 38.487 -0.181 0.000 0.989 465 N HN 0.255 nan 8.380 nan 0.000 0.426 466 L N 0.724 121.720 121.223 -0.378 0.000 2.056 466 L HA -0.051 4.158 4.340 -0.217 0.000 0.207 466 L C 2.123 178.895 176.870 -0.162 0.000 1.078 466 L CA 0.784 55.417 54.840 -0.345 0.000 0.749 466 L CB -0.298 41.490 42.059 -0.451 0.000 0.901 466 L HN 0.083 nan 8.230 nan 0.000 0.433 467 I N -1.056 119.455 120.570 -0.097 0.000 2.286 467 I HA -0.278 3.761 4.170 -0.217 0.000 0.248 467 I C 2.583 178.697 176.117 -0.004 0.000 1.115 467 I CA 1.051 62.341 61.300 -0.016 0.000 1.392 467 I CB -0.249 37.757 38.000 0.009 0.000 1.065 467 I HN 0.164 nan 8.210 nan 0.000 0.418 468 S N 0.871 116.551 115.700 -0.034 0.000 2.356 468 S HA -0.108 4.231 4.470 -0.217 0.000 0.223 468 S C 2.009 176.612 174.600 0.005 0.000 1.032 468 S CA 1.263 59.466 58.200 0.005 0.000 1.005 468 S CB -0.274 62.914 63.200 -0.020 0.000 0.867 468 S HN 0.323 nan 8.310 nan 0.000 0.449 469 I N 1.111 121.644 120.570 -0.060 0.000 2.179 469 I HA -0.206 3.834 4.170 -0.217 0.000 0.242 469 I C 2.727 178.786 176.117 -0.096 0.000 1.088 469 I CA 1.235 62.479 61.300 -0.093 0.000 1.357 469 I CB -0.330 37.585 38.000 -0.141 0.000 1.051 469 I HN 0.207 nan 8.210 nan 0.000 0.409 470 R N 0.231 120.691 120.500 -0.067 0.000 2.091 470 R HA -0.267 3.943 4.340 -0.217 0.000 0.238 470 R C 2.496 178.796 176.300 0.000 0.000 1.136 470 R CA 1.924 57.998 56.100 -0.044 0.000 0.959 470 R CB -0.391 29.913 30.300 0.007 0.000 0.856 470 R HN 0.384 nan 8.270 nan 0.000 0.437 471 H N 0.383 119.428 119.070 -0.040 0.000 2.489 471 H HA -0.042 4.384 4.556 -0.218 0.000 0.293 471 H C 0.900 176.208 175.328 -0.033 0.000 1.066 471 H CA 1.876 57.911 56.048 -0.022 0.000 1.305 471 H CB 0.210 29.963 29.762 -0.015 0.000 1.386 471 H HN 0.403 nan 8.280 nan 0.000 0.551 472 E N -0.921 119.184 120.200 -0.160 0.000 2.474 472 E HA 0.096 4.315 4.350 -0.217 0.000 0.195 472 E C -0.254 176.245 176.600 -0.168 0.000 1.039 472 E CA 0.375 56.660 56.400 -0.191 0.000 0.881 472 E CB 0.821 30.464 29.700 -0.095 0.000 0.970 472 E HN 0.188 nan 8.360 nan 0.000 0.486 473 T N 1.985 116.430 114.554 -0.182 0.000 3.064 473 T HA 0.162 4.382 4.350 -0.217 0.000 0.367 473 T C -2.239 172.364 174.700 -0.161 0.000 1.202 473 T CA -1.497 60.469 62.100 -0.223 0.000 1.133 473 T CB 1.493 70.107 68.868 -0.423 0.000 1.074 473 T HN -0.145 nan 8.240 nan 0.000 0.519 474 P HA -0.161 nan 4.420 nan 0.000 0.216 474 P C 1.642 178.936 177.300 -0.010 0.000 1.150 474 P CA 0.863 63.934 63.100 -0.048 0.000 0.843 474 P CB 0.155 31.836 31.700 -0.032 0.000 0.787 475 A N -0.687 122.136 122.820 0.006 0.000 2.024 475 A HA -0.171 4.019 4.320 -0.217 0.000 0.220 475 A C 2.074 179.688 177.584 0.050 0.000 1.164 475 A CA 1.353 53.434 52.037 0.072 0.000 0.643 475 A CB -1.607 17.519 19.000 0.210 0.000 0.806 475 A HN 0.172 nan 8.150 nan 0.000 0.451 476 L N 0.088 121.283 121.223 -0.047 0.000 2.465 476 L HA -0.094 4.116 4.340 -0.217 0.000 0.224 476 L C 2.543 179.446 176.870 0.056 0.000 1.145 476 L CA 1.150 55.977 54.840 -0.021 0.000 0.834 476 L CB -0.240 41.750 42.059 -0.116 0.000 0.944 476 L HN 0.660 nan 8.230 nan 0.000 0.451 477 S N -2.255 113.496 115.700 0.084 0.000 2.811 477 S HA -0.045 4.295 4.470 -0.217 0.000 0.237 477 S C 1.694 176.458 174.600 0.272 0.000 1.038 477 S CA 0.497 58.799 58.200 0.170 0.000 0.881 477 S CB -0.229 63.059 63.200 0.148 0.000 0.815 477 S HN 0.321 nan 8.310 nan 0.000 0.582 478 T N -0.068 114.597 114.554 0.185 0.000 3.069 478 T HA 0.442 4.662 4.350 -0.217 0.000 0.252 478 T C 0.975 175.784 174.700 0.182 0.000 1.053 478 T CA 0.150 62.375 62.100 0.209 0.000 0.964 478 T CB -0.161 68.711 68.868 0.007 0.000 1.005 478 T HN 0.509 nan 8.240 nan 0.000 0.532 479 G N 1.971 110.862 108.800 0.152 0.000 2.634 479 G HA2 0.436 4.266 3.960 -0.217 0.000 0.255 479 G HA3 0.436 4.266 3.960 -0.217 0.000 0.255 479 G C 0.214 175.204 174.900 0.149 0.000 1.205 479 G CA -0.298 44.882 45.100 0.133 0.000 0.884 479 G HN 0.549 nan 8.290 nan 0.000 0.549 480 S N -1.152 114.621 115.700 0.122 0.000 2.596 480 S HA 0.315 4.654 4.470 -0.217 0.000 0.260 480 S C -0.640 174.062 174.600 0.169 0.000 1.336 480 S CA -0.227 58.047 58.200 0.123 0.000 0.993 480 S CB 0.842 64.088 63.200 0.078 0.000 0.923 480 S HN 0.747 nan 8.310 nan 0.000 0.567 481 Y N 0.387 120.697 120.300 0.017 0.000 2.361 481 Y HA 0.624 5.048 4.550 -0.210 0.000 0.337 481 Y C -0.388 175.518 175.900 0.010 0.000 0.965 481 Y CA -0.978 57.126 58.100 0.006 0.000 1.091 481 Y CB 1.485 39.900 38.460 -0.074 0.000 1.182 481 Y HN 0.896 nan 8.280 nan 0.000 0.450 482 R N 4.964 125.081 120.500 -0.639 0.000 2.515 482 R HA 0.228 4.438 4.340 -0.217 0.000 0.291 482 R C -1.881 174.065 176.300 -0.591 0.000 1.046 482 R CA -0.655 55.154 56.100 -0.484 0.000 0.914 482 R CB 1.037 31.227 30.300 -0.184 0.000 1.191 482 R HN 0.783 nan 8.270 nan 0.000 0.435 483 D N 5.120 125.225 120.400 -0.491 0.000 2.317 483 D HA 0.087 4.596 4.640 -0.217 0.000 0.252 483 D C 1.251 177.524 176.300 -0.046 0.000 1.174 483 D CA -0.153 53.727 54.000 -0.199 0.000 0.866 483 D CB 1.007 41.815 40.800 0.012 0.000 1.127 483 D HN 0.634 nan 8.370 nan 0.000 0.467 484 I N 2.058 122.641 120.570 0.021 0.000 2.454 484 I HA -0.170 3.870 4.170 -0.217 0.000 0.254 484 I C 0.539 176.704 176.117 0.081 0.000 1.156 484 I CA 1.011 62.349 61.300 0.063 0.000 1.433 484 I CB 0.104 38.195 38.000 0.151 0.000 1.082 484 I HN 0.344 nan 8.210 nan 0.000 0.432 485 D N -1.069 119.395 120.400 0.107 0.000 2.474 485 D HA 0.141 4.651 4.640 -0.217 0.000 0.234 485 D C -2.138 174.219 176.300 0.095 0.000 1.323 485 D CA -1.309 52.747 54.000 0.093 0.000 0.915 485 D CB 0.973 41.840 40.800 0.112 0.000 1.487 485 D HN -0.211 nan 8.370 nan 0.000 0.524 486 P HA -0.102 nan 4.420 nan 0.000 0.223 486 P C 1.184 178.505 177.300 0.035 0.000 1.144 486 P CA 0.979 64.114 63.100 0.057 0.000 0.783 486 P CB 0.287 32.011 31.700 0.039 0.000 0.771 487 S N -2.889 112.832 115.700 0.033 0.000 2.501 487 S HA 0.008 4.347 4.470 -0.217 0.000 0.220 487 S C 1.085 175.698 174.600 0.020 0.000 0.997 487 S CA -0.204 58.009 58.200 0.020 0.000 0.919 487 S CB -0.908 62.302 63.200 0.016 0.000 0.778 487 S HN 0.010 nan 8.310 nan 0.000 0.523 488 N N 2.127 120.851 118.700 0.039 0.000 2.452 488 N HA 0.291 4.901 4.740 -0.217 0.000 0.266 488 N C 0.309 175.823 175.510 0.006 0.000 1.175 488 N CA 0.516 53.590 53.050 0.040 0.000 0.945 488 N CB 1.189 39.729 38.487 0.088 0.000 1.063 488 N HN 0.370 nan 8.380 nan 0.000 0.472 489 A N 3.075 125.888 122.820 -0.012 0.000 2.423 489 A HA 0.161 4.350 4.320 -0.217 0.000 0.246 489 A C 0.637 178.185 177.584 -0.060 0.000 1.278 489 A CA -0.072 51.937 52.037 -0.046 0.000 0.903 489 A CB 0.303 19.284 19.000 -0.032 0.000 0.997 489 A HN 0.613 nan 8.150 nan 0.000 0.510 490 D N -1.285 119.096 120.400 -0.032 0.000 2.856 490 D HA 0.213 4.722 4.640 -0.217 0.000 0.283 490 D C -0.050 176.249 176.300 -0.002 0.000 1.051 490 D CA 0.828 54.808 54.000 -0.034 0.000 0.965 490 D CB 0.573 41.362 40.800 -0.019 0.000 1.201 490 D HN 0.056 nan 8.370 nan 0.000 0.474 491 V N 1.717 121.658 119.914 0.045 0.000 2.444 491 V HA 0.208 4.198 4.120 -0.217 0.000 0.294 491 V C -1.134 175.038 176.094 0.129 0.000 1.022 491 V CA -1.009 61.339 62.300 0.079 0.000 0.850 491 V CB 1.914 33.764 31.823 0.046 0.000 0.992 491 V HN 0.074 nan 8.190 nan 0.000 0.426 492 Y N 4.536 124.852 120.300 0.028 0.000 2.365 492 Y HA 0.696 5.114 4.550 -0.219 0.000 0.340 492 Y C 0.169 176.089 175.900 0.033 0.000 1.016 492 Y CA -1.256 56.884 58.100 0.066 0.000 1.196 492 Y CB 0.919 39.469 38.460 0.149 0.000 1.167 492 Y HN 0.741 nan 8.280 nan 0.000 0.509 493 A N 7.574 130.400 122.820 0.011 0.000 2.398 493 A HA 0.761 4.950 4.320 -0.217 0.000 0.301 493 A C -2.079 175.476 177.584 -0.049 0.000 1.041 493 A CA -0.558 51.324 52.037 -0.258 0.000 0.711 493 A CB 0.910 19.634 19.000 -0.460 0.000 1.240 493 A HN 0.818 nan 8.150 nan 0.000 0.420 494 Y N -1.040 119.080 120.300 -0.300 0.000 2.656 494 Y HA 0.824 5.245 4.550 -0.215 0.000 0.334 494 Y C -0.160 175.624 175.900 -0.194 0.000 1.179 494 Y CA -0.682 57.239 58.100 -0.299 0.000 1.050 494 Y CB 0.822 39.012 38.460 -0.450 0.000 1.308 494 Y HN 0.780 nan 8.280 nan 0.000 0.456 495 T N -0.037 114.496 114.554 -0.035 0.000 2.932 495 T HA 0.822 5.041 4.350 -0.217 0.000 0.289 495 T C -0.846 173.898 174.700 0.072 0.000 1.039 495 T CA -1.087 61.007 62.100 -0.011 0.000 1.024 495 T CB 1.950 70.806 68.868 -0.020 0.000 1.090 495 T HN 0.687 nan 8.240 nan 0.000 0.496 496 R N 1.254 121.828 120.500 0.123 0.000 2.561 496 R HA 0.727 4.937 4.340 -0.217 0.000 0.297 496 R C -1.080 175.317 176.300 0.161 0.000 0.969 496 R CA -0.696 55.507 56.100 0.173 0.000 0.879 496 R CB 2.077 32.499 30.300 0.204 0.000 1.178 496 R HN 0.872 nan 8.270 nan 0.000 0.445 497 S N 1.650 117.425 115.700 0.126 0.000 2.549 497 S HA 0.594 4.933 4.470 -0.217 0.000 0.280 497 S C -1.084 173.573 174.600 0.096 0.000 1.109 497 S CA -0.873 57.389 58.200 0.103 0.000 0.905 497 S CB 2.927 66.156 63.200 0.049 0.000 1.081 497 S HN 0.516 nan 8.310 nan 0.000 0.477 498 Q N 0.966 120.819 119.800 0.090 0.000 2.378 498 Q HA 0.277 4.487 4.340 -0.217 0.000 0.262 498 Q C -1.835 174.196 176.000 0.051 0.000 0.978 498 Q CA -0.366 55.477 55.803 0.067 0.000 0.918 498 Q CB 0.970 29.752 28.738 0.072 0.000 1.415 498 Q HN 0.640 nan 8.270 nan 0.000 0.409 499 D N 3.165 123.583 120.400 0.029 0.000 2.689 499 D HA -0.211 4.299 4.640 -0.217 0.000 0.237 499 D C 0.697 177.007 176.300 0.018 0.000 1.148 499 D CA 2.049 56.060 54.000 0.020 0.000 0.656 499 D CB -1.281 39.530 40.800 0.019 0.000 1.050 499 D HN 1.167 nan 8.370 nan 0.000 0.426 500 G N -0.663 108.144 108.800 0.012 0.000 2.189 500 G HA2 -0.339 3.491 3.960 -0.217 0.000 0.267 500 G HA3 -0.339 3.491 3.960 -0.217 0.000 0.267 500 G C -0.001 174.892 174.900 -0.012 0.000 0.975 500 G CA 0.579 45.678 45.100 -0.001 0.000 0.644 500 G HN 0.443 nan 8.290 nan 0.000 0.537 501 E N 0.727 120.930 120.200 0.006 0.000 2.151 501 E HA 0.562 4.782 4.350 -0.217 0.000 0.275 501 E C -0.450 176.116 176.600 -0.056 0.000 0.936 501 E CA -0.139 56.245 56.400 -0.026 0.000 0.777 501 E CB 1.688 31.442 29.700 0.091 0.000 1.108 501 E HN 0.154 nan 8.360 nan 0.000 0.401 502 T N 2.653 117.066 114.554 -0.236 0.000 2.861 502 T HA 0.517 4.736 4.350 -0.217 0.000 0.287 502 T C -0.947 173.449 174.700 -0.507 0.000 1.003 502 T CA -0.529 61.450 62.100 -0.201 0.000 0.977 502 T CB 0.530 69.332 68.868 -0.111 0.000 0.996 502 T HN 0.213 nan 8.240 nan 0.000 0.448 503 Y N 1.443 121.745 120.300 0.003 0.000 2.485 503 Y HA 0.713 5.134 4.550 -0.216 0.000 0.345 503 Y C -0.416 175.466 175.900 -0.029 0.000 0.998 503 Y CA -1.320 56.776 58.100 -0.005 0.000 1.059 503 Y CB 1.584 40.029 38.460 -0.024 0.000 1.234 503 Y HN 0.445 nan 8.280 nan 0.000 0.461 504 L N 3.083 124.367 121.223 0.101 0.000 2.341 504 L HA 0.803 5.012 4.340 -0.217 0.000 0.278 504 L C -1.491 175.356 176.870 -0.038 0.000 1.005 504 L CA -0.668 54.186 54.840 0.024 0.000 0.818 504 L CB 1.426 43.543 42.059 0.096 0.000 1.259 504 L HN 0.431 nan 8.230 nan 0.000 0.418 505 V N 5.703 125.401 119.914 -0.359 0.000 2.417 505 V HA 0.633 4.623 4.120 -0.217 0.000 0.291 505 V C -0.613 175.180 176.094 -0.501 0.000 1.024 505 V CA -0.603 61.383 62.300 -0.524 0.000 0.861 505 V CB 1.821 32.988 31.823 -1.093 0.000 0.985 505 V HN 0.548 nan 8.190 nan 0.000 0.436 506 V N 5.437 125.207 119.914 -0.240 0.000 2.525 506 V HA 0.557 4.547 4.120 -0.217 0.000 0.299 506 V C -0.611 175.423 176.094 -0.099 0.000 1.034 506 V CA -0.539 61.592 62.300 -0.280 0.000 0.863 506 V CB 2.073 33.711 31.823 -0.308 0.000 0.999 506 V HN 0.593 nan 8.190 nan 0.000 0.423 507 V N 3.738 123.638 119.914 -0.024 0.000 2.482 507 V HA 0.440 4.429 4.120 -0.217 0.000 0.295 507 V C -0.210 175.980 176.094 0.161 0.000 1.026 507 V CA -0.784 61.589 62.300 0.121 0.000 0.856 507 V CB 1.999 34.008 31.823 0.310 0.000 1.001 507 V HN 0.845 nan 8.190 nan 0.000 0.424 508 N N 3.249 121.960 118.700 0.018 0.000 2.411 508 N HA 0.274 4.883 4.740 -0.217 0.000 0.259 508 N C -0.029 175.270 175.510 -0.353 0.000 1.103 508 N CA -0.216 52.781 53.050 -0.088 0.000 0.954 508 N CB 0.598 39.006 38.487 -0.132 0.000 1.085 508 N HN 0.506 nan 8.380 nan 0.000 0.485 509 F N 1.970 121.604 119.950 -0.528 0.000 2.732 509 F HA 0.254 4.648 4.527 -0.222 0.000 0.303 509 F C 0.600 175.651 175.800 -1.248 0.000 1.110 509 F CA 0.102 57.516 58.000 -0.978 0.000 1.355 509 F CB 0.274 38.985 39.000 -0.483 0.000 1.081 509 F HN 0.156 nan 8.300 nan 0.000 0.565 510 K N -0.132 119.761 120.400 -0.845 0.000 2.156 510 K HA 0.592 4.782 4.320 -0.217 0.000 0.250 510 K C 0.232 176.297 176.600 -0.892 0.000 0.955 510 K CA -0.489 55.382 56.287 -0.694 0.000 0.855 510 K CB 1.526 33.816 32.500 -0.349 0.000 1.101 510 K HN -0.141 nan 8.250 nan 0.000 0.434 511 A N 2.177 124.560 122.820 -0.727 0.000 2.734 511 A HA 0.150 4.340 4.320 -0.217 0.000 0.279 511 A C -0.374 176.953 177.584 -0.429 0.000 1.386 511 A CA 0.051 51.582 52.037 -0.844 0.000 0.987 511 A CB -0.406 17.918 19.000 -1.127 0.000 1.041 511 A HN 0.682 nan 8.150 nan 0.000 0.569 512 E N -0.304 119.724 120.200 -0.286 0.000 2.429 512 E HA 0.412 4.631 4.350 -0.217 0.000 0.276 512 E C -3.062 173.485 176.600 -0.088 0.000 0.953 512 E CA -2.415 53.917 56.400 -0.112 0.000 0.787 512 E CB 1.485 31.133 29.700 -0.086 0.000 1.307 512 E HN 0.025 nan 8.360 nan 0.000 0.458 513 P HA 0.183 nan 4.420 nan 0.000 0.271 513 P C -0.870 176.418 177.300 -0.020 0.000 1.218 513 P CA -0.229 62.866 63.100 -0.008 0.000 0.780 513 P CB 0.626 32.338 31.700 0.019 0.000 0.901 514 R N 0.772 121.266 120.500 -0.009 0.000 2.817 514 R HA 0.654 4.863 4.340 -0.217 0.000 0.268 514 R C -0.728 175.594 176.300 0.036 0.000 1.027 514 R CA -0.721 55.381 56.100 0.004 0.000 0.928 514 R CB 1.726 32.020 30.300 -0.010 0.000 1.228 514 R HN 0.345 nan 8.270 nan 0.000 0.469 515 S N 0.405 116.137 115.700 0.054 0.000 2.607 515 S HA 0.722 5.062 4.470 -0.217 0.000 0.303 515 S C -1.437 173.256 174.600 0.156 0.000 1.086 515 S CA -0.532 57.712 58.200 0.074 0.000 0.995 515 S CB 1.545 64.763 63.200 0.029 0.000 1.084 515 S HN 0.421 nan 8.310 nan 0.000 0.507 516 F N 1.466 121.397 119.950 -0.032 0.000 2.585 516 F HA 0.458 4.856 4.527 -0.215 0.000 0.319 516 F C -0.724 175.044 175.800 -0.054 0.000 1.165 516 F CA -0.218 57.760 58.000 -0.037 0.000 0.949 516 F CB 1.369 40.349 39.000 -0.034 0.000 1.218 516 F HN 0.438 nan 8.300 nan 0.000 0.453 517 T N 7.052 121.129 114.554 -0.795 0.000 2.744 517 T HA 0.487 4.707 4.350 -0.217 0.000 0.291 517 T C 0.204 174.274 174.700 -1.049 0.000 0.957 517 T CA -0.502 61.196 62.100 -0.670 0.000 1.002 517 T CB 0.676 69.315 68.868 -0.383 0.000 0.919 517 T HN 0.423 nan 8.240 nan 0.000 0.468 518 L N 4.266 125.077 121.223 -0.687 0.000 2.473 518 L HA 0.287 4.497 4.340 -0.217 0.000 0.268 518 L C -1.878 174.779 176.870 -0.355 0.000 1.215 518 L CA -1.945 52.599 54.840 -0.492 0.000 0.823 518 L CB -0.342 41.562 42.059 -0.259 0.000 1.099 518 L HN 0.314 nan 8.230 nan 0.000 0.483 519 P HA 0.005 nan 4.420 nan 0.000 0.269 519 P C -0.866 176.318 177.300 -0.192 0.000 1.215 519 P CA -0.230 62.769 63.100 -0.168 0.000 0.780 519 P CB 0.342 31.984 31.700 -0.097 0.000 0.898 520 D N 1.205 121.516 120.400 -0.149 0.000 2.488 520 D HA 0.144 4.653 4.640 -0.217 0.000 0.238 520 D C 1.600 177.814 176.300 -0.142 0.000 1.138 520 D CA 1.886 55.804 54.000 -0.137 0.000 0.873 520 D CB 0.233 40.982 40.800 -0.084 0.000 1.183 520 D HN 0.684 nan 8.370 nan 0.000 0.458 521 G N 1.990 110.692 108.800 -0.163 0.000 2.225 521 G HA2 -0.309 3.520 3.960 -0.217 0.000 0.254 521 G HA3 -0.309 3.520 3.960 -0.217 0.000 0.254 521 G C 0.431 175.200 174.900 -0.218 0.000 0.988 521 G CA 0.427 45.463 45.100 -0.106 0.000 0.625 521 G HN 0.530 nan 8.290 nan 0.000 0.527 522 M N 1.538 120.905 119.600 -0.389 0.000 2.318 522 M HA 0.660 5.010 4.480 -0.217 0.000 0.347 522 M C -0.475 175.425 176.300 -0.667 0.000 1.175 522 M CA -0.573 54.521 55.300 -0.343 0.000 1.075 522 M CB 0.802 33.283 32.600 -0.199 0.000 1.614 522 M HN 0.247 nan 8.290 nan 0.000 0.456 523 H N 4.293 123.333 119.070 -0.051 0.000 2.930 523 H HA 0.379 4.805 4.556 -0.217 0.000 0.371 523 H C -0.883 174.415 175.328 -0.049 0.000 1.169 523 H CA -0.775 55.241 56.048 -0.053 0.000 1.157 523 H CB 1.588 31.322 29.762 -0.047 0.000 1.789 523 H HN 0.569 nan 8.280 nan 0.000 0.547 524 I N 1.303 121.906 120.570 0.055 0.000 2.692 524 I HA 0.008 4.048 4.170 -0.217 0.000 0.284 524 I C 1.290 177.435 176.117 0.045 0.000 1.159 524 I CA 0.423 61.735 61.300 0.020 0.000 1.423 524 I CB 0.663 38.644 38.000 -0.031 0.000 1.380 524 I HN 0.771 nan 8.210 nan 0.000 0.580 525 A N 4.451 127.298 122.820 0.045 0.000 1.988 525 A HA 0.513 4.703 4.320 -0.217 0.000 0.201 525 A C 0.866 178.483 177.584 0.055 0.000 1.410 525 A CA 0.888 52.944 52.037 0.033 0.000 0.832 525 A CB 0.079 19.080 19.000 0.002 0.000 0.981 525 A HN 0.770 nan 8.150 nan 0.000 0.492 526 E N -1.508 118.745 120.200 0.088 0.000 2.433 526 E HA 0.610 4.830 4.350 -0.217 0.000 0.278 526 E C -1.104 175.611 176.600 0.191 0.000 0.976 526 E CA -0.260 56.208 56.400 0.113 0.000 0.793 526 E CB 1.019 30.773 29.700 0.090 0.000 1.311 526 E HN 0.113 nan 8.360 nan 0.000 0.460 527 T N 2.000 116.658 114.554 0.173 0.000 2.791 527 T HA 0.387 4.607 4.350 -0.217 0.000 0.288 527 T C 0.613 175.344 174.700 0.051 0.000 0.999 527 T CA -0.287 61.921 62.100 0.180 0.000 0.952 527 T CB 0.680 69.684 68.868 0.228 0.000 0.938 527 T HN 0.419 nan 8.240 nan 0.000 0.444 528 L N 3.731 124.936 121.223 -0.030 0.000 2.162 528 L HA 0.495 4.705 4.340 -0.217 0.000 0.205 528 L C 0.631 177.459 176.870 -0.070 0.000 1.086 528 L CA 1.146 55.961 54.840 -0.042 0.000 0.778 528 L CB -0.042 41.982 42.059 -0.058 0.000 0.928 528 L HN 0.618 nan 8.230 nan 0.000 0.446 529 I N -2.091 118.405 120.570 -0.122 0.000 2.793 529 I HA 0.229 4.269 4.170 -0.217 0.000 0.295 529 I C -1.728 174.363 176.117 -0.044 0.000 1.610 529 I CA -0.436 60.834 61.300 -0.051 0.000 0.986 529 I CB 1.804 39.754 38.000 -0.083 0.000 1.402 529 I HN -0.044 nan 8.210 nan 0.000 0.500 530 E N 3.161 123.422 120.200 0.102 0.000 2.390 530 E HA 0.571 4.790 4.350 -0.217 0.000 0.277 530 E C -1.680 175.007 176.600 0.146 0.000 0.939 530 E CA -0.888 55.576 56.400 0.107 0.000 0.769 530 E CB 2.343 32.101 29.700 0.095 0.000 1.251 530 E HN 0.565 nan 8.360 nan 0.000 0.450 531 S N -0.422 115.280 115.700 0.003 0.000 2.542 531 S HA 0.488 4.828 4.470 -0.217 0.000 0.293 531 S C 0.021 174.566 174.600 -0.091 0.000 1.089 531 S CA -0.511 57.548 58.200 -0.235 0.000 0.961 531 S CB 1.642 64.372 63.200 -0.784 0.000 1.062 531 S HN 0.556 nan 8.310 nan 0.000 0.483 532 S N -0.105 115.553 115.700 -0.069 0.000 3.521 532 S HA -0.154 4.186 4.470 -0.217 0.000 0.328 532 S C 0.112 174.743 174.600 0.051 0.000 1.165 532 S CA 1.086 59.295 58.200 0.016 0.000 0.941 532 S CB -1.989 61.250 63.200 0.065 0.000 0.951 532 S HN 1.281 nan 8.310 nan 0.000 0.539 533 S N 1.220 116.950 115.700 0.050 0.000 2.454 533 S HA 0.606 4.946 4.470 -0.217 0.000 0.306 533 S C -0.983 173.656 174.600 0.064 0.000 1.100 533 S CA -1.288 56.954 58.200 0.070 0.000 1.087 533 S CB 1.340 64.596 63.200 0.093 0.000 1.019 533 S HN 0.144 nan 8.310 nan 0.000 0.480 534 P HA 0.338 nan 4.420 nan 0.000 0.245 534 P C -0.236 177.097 177.300 0.055 0.000 1.206 534 P CA 0.134 63.266 63.100 0.053 0.000 0.781 534 P CB 0.137 31.866 31.700 0.048 0.000 0.994 535 A N -0.737 122.122 122.820 0.065 0.000 2.585 535 A HA 0.572 4.762 4.320 -0.217 0.000 0.299 535 A C -0.853 176.783 177.584 0.086 0.000 1.047 535 A CA -0.384 51.694 52.037 0.067 0.000 0.723 535 A CB 0.419 19.451 19.000 0.053 0.000 1.275 535 A HN 0.158 nan 8.150 nan 0.000 0.408 536 A N 3.083 125.961 122.820 0.097 0.000 2.425 536 A HA 0.704 4.894 4.320 -0.217 0.000 0.242 536 A C -1.565 176.077 177.584 0.098 0.000 1.077 536 A CA -0.703 51.414 52.037 0.132 0.000 0.781 536 A CB -0.569 18.511 19.000 0.133 0.000 1.020 536 A HN 0.738 nan 8.150 nan 0.000 0.494 537 P HA 0.373 nan 4.420 nan 0.000 0.273 537 P C -0.267 177.054 177.300 0.034 0.000 1.250 537 P CA -0.046 63.071 63.100 0.027 0.000 0.793 537 P CB 0.671 32.338 31.700 -0.055 0.000 1.011 538 A N 0.972 123.802 122.820 0.018 0.000 2.351 538 A HA 0.517 4.707 4.320 -0.217 0.000 0.257 538 A C 0.518 178.112 177.584 0.017 0.000 1.087 538 A CA -0.279 51.770 52.037 0.019 0.000 0.798 538 A CB -0.350 18.656 19.000 0.010 0.000 1.033 538 A HN 0.657 nan 8.150 nan 0.000 0.488 539 A N 0.578 123.410 122.820 0.020 0.000 2.520 539 A HA 0.480 4.670 4.320 -0.217 0.000 0.245 539 A C 1.521 179.107 177.584 0.003 0.000 1.072 539 A CA 0.807 52.855 52.037 0.018 0.000 0.761 539 A CB -0.790 18.219 19.000 0.015 0.000 1.004 539 A HN 2.725 nan 8.150 nan 0.000 0.499 540 G N 0.886 109.693 108.800 0.013 0.000 2.194 540 G HA2 0.164 3.994 3.960 -0.217 0.000 0.236 540 G HA3 0.164 3.994 3.960 -0.217 0.000 0.236 540 G C 0.643 175.580 174.900 0.061 0.000 0.987 540 G CA 0.317 45.417 45.100 0.001 0.000 0.635 540 G HN 2.254 nan 8.290 nan 0.000 0.520 541 A N 0.286 123.131 122.820 0.042 0.000 2.565 541 A HA 0.627 4.816 4.320 -0.217 0.000 0.237 541 A C 1.441 179.066 177.584 0.068 0.000 1.053 541 A CA 1.415 53.473 52.037 0.034 0.000 0.755 541 A CB 0.492 19.481 19.000 -0.019 0.000 0.980 541 A HN 1.891 nan 8.150 nan 0.000 0.506 542 A N 1.903 124.758 122.820 0.058 0.000 2.387 542 A HA 0.537 4.727 4.320 -0.217 0.000 0.234 542 A C 0.756 178.265 177.584 -0.124 0.000 1.253 542 A CA 0.735 52.755 52.037 -0.029 0.000 0.894 542 A CB -0.488 18.526 19.000 0.024 0.000 0.963 542 A HN 2.071 nan 8.150 nan 0.000 0.508 543 S N -1.307 114.336 115.700 -0.094 0.000 2.611 543 S HA 0.751 5.090 4.470 -0.217 0.000 0.268 543 S C -1.424 173.146 174.600 -0.049 0.000 1.156 543 S CA -0.722 57.410 58.200 -0.113 0.000 0.817 543 S CB 0.743 63.878 63.200 -0.109 0.000 1.122 543 S HN 0.295 nan 8.310 nan 0.000 0.466 544 L N 0.769 121.997 121.223 0.008 0.000 2.409 544 L HA 0.674 4.884 4.340 -0.217 0.000 0.262 544 L C -1.060 175.844 176.870 0.057 0.000 0.992 544 L CA -0.802 54.056 54.840 0.030 0.000 0.817 544 L CB 2.231 44.315 42.059 0.042 0.000 1.350 544 L HN 0.633 nan 8.230 nan 0.000 0.411 545 E N 3.426 123.650 120.200 0.041 0.000 2.133 545 E HA 0.564 4.784 4.350 -0.217 0.000 0.274 545 E C -1.124 175.507 176.600 0.052 0.000 0.930 545 E CA -0.369 56.056 56.400 0.043 0.000 0.770 545 E CB 2.078 31.797 29.700 0.031 0.000 1.104 545 E HN 0.375 nan 8.360 nan 0.000 0.403 546 L N 2.222 123.476 121.223 0.052 0.000 2.329 546 L HA 0.356 4.566 4.340 -0.217 0.000 0.279 546 L C 0.711 177.603 176.870 0.037 0.000 1.014 546 L CA -1.032 53.838 54.840 0.049 0.000 0.814 546 L CB 1.195 43.277 42.059 0.038 0.000 1.257 546 L HN 0.147 nan 8.230 nan 0.000 0.424 547 Q N 1.937 121.768 119.800 0.053 0.000 2.318 547 Q HA 0.338 4.548 4.340 -0.217 0.000 0.222 547 Q C -2.278 173.751 176.000 0.050 0.000 1.003 547 Q CA -1.812 54.031 55.803 0.067 0.000 0.936 547 Q CB 0.610 29.405 28.738 0.095 0.000 1.204 547 Q HN 0.287 nan 8.270 nan 0.000 0.524 548 P HA -0.110 nan 4.420 nan 0.000 0.264 548 P C -0.632 176.716 177.300 0.080 0.000 1.183 548 P CA 0.440 63.519 63.100 -0.035 0.000 0.763 548 P CB 0.088 31.803 31.700 0.026 0.000 0.807 549 W N -0.614 120.601 121.300 -0.142 0.000 3.572 549 W HA -0.254 4.275 4.660 -0.218 0.000 0.298 549 W C 0.737 177.196 176.519 -0.100 0.000 1.113 549 W CA 0.444 57.700 57.345 -0.148 0.000 0.657 549 W CB -1.749 27.633 29.460 -0.130 0.000 2.150 549 W HN 0.448 nan 8.180 nan 0.000 1.471 550 Q N 0.983 120.848 119.800 0.109 0.000 2.392 550 Q HA 0.348 4.558 4.340 -0.217 0.000 0.262 550 Q C 0.324 176.362 176.000 0.063 0.000 1.003 550 Q CA 0.787 56.638 55.803 0.079 0.000 0.888 550 Q CB 1.298 30.079 28.738 0.073 0.000 1.260 550 Q HN 0.028 nan 8.270 nan 0.000 0.435 551 S N 0.879 116.610 115.700 0.051 0.000 2.595 551 S HA 0.940 5.279 4.470 -0.217 0.000 0.281 551 S C -1.185 173.448 174.600 0.055 0.000 1.117 551 S CA -0.004 58.230 58.200 0.057 0.000 0.873 551 S CB 1.937 65.177 63.200 0.067 0.000 1.108 551 S HN 0.874 nan 8.310 nan 0.000 0.477 552 G N 1.359 110.150 108.800 -0.014 0.000 2.632 552 G HA2 0.608 4.438 3.960 -0.217 0.000 0.292 552 G HA3 0.608 4.438 3.960 -0.217 0.000 0.292 552 G C -2.043 172.526 174.900 -0.551 0.000 1.465 552 G CA -0.568 44.370 45.100 -0.269 0.000 0.824 552 G HN 0.723 nan 8.290 nan 0.000 0.509 553 I N 0.700 120.781 120.570 -0.815 0.000 2.466 553 I HA 0.472 4.511 4.170 -0.217 0.000 0.289 553 I C -1.299 174.368 176.117 -0.750 0.000 1.026 553 I CA -0.801 60.161 61.300 -0.562 0.000 1.078 553 I CB 2.085 39.919 38.000 -0.278 0.000 1.249 553 I HN 0.452 nan 8.210 nan 0.000 0.429 554 Y N 3.950 124.283 120.300 0.054 0.000 2.477 554 Y HA 0.440 4.860 4.550 -0.216 0.000 0.347 554 Y C -0.196 175.751 175.900 0.079 0.000 0.981 554 Y CA -1.047 57.094 58.100 0.069 0.000 1.033 554 Y CB 1.729 40.204 38.460 0.025 0.000 1.245 554 Y HN 0.376 nan 8.280 nan 0.000 0.455 555 K N 2.930 123.437 120.400 0.178 0.000 2.201 555 K HA 0.631 4.821 4.320 -0.217 0.000 0.278 555 K C -0.614 175.936 176.600 -0.083 0.000 1.027 555 K CA -0.523 55.673 56.287 -0.153 0.000 0.909 555 K CB 0.743 33.168 32.500 -0.124 0.000 1.062 555 K HN 0.646 nan 8.250 nan 0.000 0.465 556 V N 0.727 120.545 119.914 -0.160 0.000 3.234 556 V HA 0.682 4.672 4.120 -0.217 0.000 0.317 556 V C -0.756 175.289 176.094 -0.082 0.000 1.147 556 V CA -0.678 61.578 62.300 -0.073 0.000 1.037 556 V CB 1.469 33.259 31.823 -0.055 0.000 1.148 556 V HN 0.993 nan 8.190 nan 0.000 0.455 557 K N 0.000 120.385 120.400 -0.025 0.000 2.780 557 K HA 0.000 4.190 4.320 -0.217 0.000 0.191 557 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 557 K CB 0.000 32.505 32.500 0.008 0.000 1.064 557 K HN 0.000 nan 8.250 nan 0.000 0.543