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 3hkz_1_A DATA FIRST_RESID 4 DATA SEQUENCE KNIKGIKFGI LSPDEIRKMS VTAIITPXXX XXXXXXXXXX XMDPRLGVIE DATA SEQUENCE PGQKcPTCGN TLGNcPGHFG HIELVRPVIH VGLVKHIYEF LKATCRRCGR DATA SEQUENCE VKISEDEIEK YSRIYNAIKK RWPSAARRLT EYVKKTAMKA QVCPHCNEKQ DATA SEQUENCE YKIXXXXXXX XXXXXXXXXX KLTPSDIRER LEKIPDSDVE ILGYDPTTSR DATA SEQUENCE PEWMILTVLP VPPITIRPSX XXXXXXXXED DLTHKLVDIV RINERLKESI DATA SEQUENCE DAGAPQLIIE DLWDLLQYHV ATYFDNEIPG LPPSKHRSGR PLRTLAQRLK DATA SEQUENCE GKEGRFRGNL SGKRVDFSSR TVISPDPNIS IDEVGVPEII AKTLTVPERI DATA SEQUENCE TPWNIEKLRQ FVINGPDKWP GANYVIRPDG RRIDLRYVKD RKELASTLAP DATA SEQUENCE GYIIERHLID GDIVLFNRQP SLHRISMMAH RVRVLKGLTF RLNLLVCPPY DATA SEQUENCE NADFDGDEMN LHVPQSEEAI AEAKEIMLVH KNIITPRYGG PIIGAAQDYI DATA SEQUENCE SGAYLLTVKT TLLTKEEAQQ ILGVADVKID LGEPAILAPR EYYTGKQVIS DATA SEQUENCE AFLPKDFNFH GQANVSSGPR LCKNEDCPHD SYVVIKNGIL LEGVFDKKAI DATA SEQUENCE GNQQPESILH WLIKEYSDEY GKWLMDNLFR VFIRFVELQG FTMRLEDVSL DATA SEQUENCE GDDVKKEIYN EIDRAKVEVD NLIQKYKNGE LEPIPGRTLE ESLENYILDT DATA SEQUENCE LDKLRSTAGD IASKYLDPFN FAYVMARTGA RGSVLNITQM AAMLGQQSVR DATA SEQUENCE GERIKRGYMT RTLPHFKPYD ISPEARGFIY SSFRTGLKPT ELFFHAAGGR DATA SEQUENCE EGLVDTAVRT SQSGYMQRRL INALSDLRAE YDGTVRSLYG EVVQVAYGDD DATA SEQUENCE GVFPMYSAHG KTVDVNRIFE RVVGWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.597 176.600 -0.005 0.000 0.988 4 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 4 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 5 N N 3.052 121.748 118.700 -0.007 0.000 2.655 5 N HA 0.270 5.008 4.740 -0.003 0.000 0.277 5 N C -0.928 174.578 175.510 -0.008 0.000 1.177 5 N CA -0.562 52.485 53.050 -0.006 0.000 0.882 5 N CB 0.903 39.388 38.487 -0.003 0.000 1.481 5 N HN 0.465 nan 8.380 nan 0.000 0.547 6 I N 1.441 122.006 120.570 -0.009 0.000 2.826 6 I HA 0.011 4.180 4.170 -0.003 0.000 0.295 6 I C 0.663 176.775 176.117 -0.007 0.000 1.213 6 I CA 0.839 62.132 61.300 -0.013 0.000 1.436 6 I CB -0.072 37.919 38.000 -0.014 0.000 1.348 6 I HN 0.534 nan 8.210 nan 0.000 0.570 7 K N 3.982 124.377 120.400 -0.009 0.000 3.098 7 K HA 0.476 4.794 4.320 -0.003 0.000 0.204 7 K C -0.744 175.855 176.600 -0.003 0.000 1.210 7 K CA -0.271 56.015 56.287 -0.001 0.000 0.899 7 K CB 0.756 33.257 32.500 0.002 0.000 1.176 7 K HN 1.020 nan 8.250 nan 0.000 0.585 8 G N 3.185 111.981 108.800 -0.007 0.000 2.380 8 G HA2 0.119 4.077 3.960 -0.003 0.000 0.250 8 G HA3 0.119 4.077 3.960 -0.003 0.000 0.250 8 G C -1.453 173.416 174.900 -0.052 0.000 1.578 8 G CA -0.982 44.113 45.100 -0.008 0.000 0.974 8 G HN 0.152 nan 8.290 nan 0.000 0.680 9 I N 1.695 122.226 120.570 -0.066 0.000 2.330 9 I HA 0.399 4.567 4.170 -0.003 0.000 0.289 9 I C 0.477 176.408 176.117 -0.311 0.000 1.001 9 I CA -0.878 60.260 61.300 -0.271 0.000 1.193 9 I CB 1.444 39.177 38.000 -0.445 0.000 1.345 9 I HN 0.467 nan 8.210 nan 0.000 0.461 10 K N 5.941 126.170 120.400 -0.286 0.000 2.267 10 K HA 0.451 4.769 4.320 -0.003 0.000 0.282 10 K C -0.692 175.765 176.600 -0.238 0.000 1.078 10 K CA -0.263 55.929 56.287 -0.158 0.000 0.903 10 K CB 0.674 33.119 32.500 -0.092 0.000 1.111 10 K HN 0.224 nan 8.250 nan 0.000 0.475 11 F N 1.160 121.089 119.950 -0.036 0.000 2.355 11 F HA 0.646 5.172 4.527 -0.003 0.000 0.340 11 F C 1.291 177.059 175.800 -0.053 0.000 1.067 11 F CA 0.445 58.420 58.000 -0.041 0.000 1.116 11 F CB 1.327 40.307 39.000 -0.033 0.000 1.582 11 F HN 0.683 nan 8.300 nan 0.000 0.512 12 G N -0.298 108.626 108.800 0.208 0.000 2.359 12 G HA2 0.167 4.125 3.960 -0.003 0.000 0.303 12 G HA3 0.167 4.125 3.960 -0.003 0.000 0.303 12 G C -2.187 172.705 174.900 -0.013 0.000 1.293 12 G CA -1.218 43.919 45.100 0.062 0.000 0.964 12 G HN 0.315 nan 8.290 nan 0.000 0.531 13 I N 1.059 121.584 120.570 -0.075 0.000 2.312 13 I HA 0.346 4.514 4.170 -0.003 0.000 0.291 13 I C 0.748 176.659 176.117 -0.343 0.000 1.031 13 I CA -0.872 60.316 61.300 -0.187 0.000 1.293 13 I CB 0.821 38.743 38.000 -0.129 0.000 1.403 13 I HN 0.526 nan 8.210 nan 0.000 0.484 14 L N 6.912 127.873 121.223 -0.436 0.000 2.543 14 L HA -0.035 4.303 4.340 -0.003 0.000 0.285 14 L C 0.729 177.113 176.870 -0.811 0.000 1.236 14 L CA 0.701 55.248 54.840 -0.488 0.000 0.871 14 L CB 0.255 42.080 42.059 -0.390 0.000 1.121 14 L HN 0.774 nan 8.230 nan 0.000 0.501 15 S N 5.665 121.076 115.700 -0.480 0.000 2.617 15 S HA 0.540 5.008 4.470 -0.003 0.000 0.283 15 S C -1.922 172.624 174.600 -0.089 0.000 1.189 15 S CA -1.030 56.959 58.200 -0.352 0.000 1.036 15 S CB 1.107 64.234 63.200 -0.121 0.000 1.014 15 S HN 0.608 nan 8.310 nan 0.000 0.522 16 P HA -0.100 nan 4.420 nan 0.000 0.215 16 P C 0.995 178.409 177.300 0.190 0.000 1.157 16 P CA 1.296 64.647 63.100 0.418 0.000 0.856 16 P CB -0.168 31.826 31.700 0.490 0.000 0.786 17 D N 0.328 120.802 120.400 0.124 0.000 2.219 17 D HA -0.202 4.436 4.640 -0.003 0.000 0.205 17 D C 1.842 178.153 176.300 0.018 0.000 0.970 17 D CA 0.897 54.933 54.000 0.060 0.000 0.851 17 D CB -0.705 40.121 40.800 0.043 0.000 0.943 17 D HN 0.280 nan 8.370 nan 0.000 0.488 18 E N 0.346 120.549 120.200 0.004 0.000 2.107 18 E HA -0.064 4.285 4.350 -0.003 0.000 0.191 18 E C 2.390 178.966 176.600 -0.039 0.000 0.982 18 E CA 0.342 56.718 56.400 -0.040 0.000 0.809 18 E CB -0.003 29.649 29.700 -0.079 0.000 0.756 18 E HN 0.293 nan 8.360 nan 0.000 0.459 19 I N 0.513 121.085 120.570 0.004 0.000 2.226 19 I HA -0.280 3.888 4.170 -0.003 0.000 0.245 19 I C 2.552 178.681 176.117 0.022 0.000 1.100 19 I CA 1.089 62.418 61.300 0.049 0.000 1.374 19 I CB -0.184 37.909 38.000 0.155 0.000 1.057 19 I HN 0.086 nan 8.210 nan 0.000 0.413 20 R N 0.912 121.398 120.500 -0.023 0.000 2.061 20 R HA -0.135 4.203 4.340 -0.003 0.000 0.230 20 R C 2.334 178.528 176.300 -0.177 0.000 1.140 20 R CA 1.297 57.269 56.100 -0.213 0.000 0.940 20 R CB -0.374 29.841 30.300 -0.142 0.000 0.839 20 R HN 0.261 nan 8.270 nan 0.000 0.429 21 K N 0.727 121.074 120.400 -0.088 0.000 2.059 21 K HA -0.245 4.073 4.320 -0.003 0.000 0.212 21 K C 2.207 178.773 176.600 -0.057 0.000 1.050 21 K CA 2.098 58.346 56.287 -0.065 0.000 0.927 21 K CB -0.275 32.199 32.500 -0.044 0.000 0.714 21 K HN 0.216 nan 8.250 nan 0.000 0.447 22 M N 1.154 120.723 119.600 -0.052 0.000 2.080 22 M HA -0.136 4.343 4.480 -0.003 0.000 0.260 22 M C 1.216 177.528 176.300 0.020 0.000 1.068 22 M CA 1.325 56.604 55.300 -0.035 0.000 1.109 22 M CB -0.125 32.431 32.600 -0.074 0.000 1.342 22 M HN 0.048 nan 8.290 nan 0.000 0.405 23 S N -0.375 115.337 115.700 0.021 0.000 2.572 23 S HA 0.061 4.530 4.470 -0.003 0.000 0.262 23 S C 0.550 175.184 174.600 0.057 0.000 1.375 23 S CA 0.275 58.523 58.200 0.078 0.000 0.996 23 S CB 0.638 63.835 63.200 -0.004 0.000 0.892 23 S HN 0.534 nan 8.310 nan 0.000 0.562 24 V N -0.724 119.257 119.914 0.110 0.000 3.261 24 V HA 0.470 4.589 4.120 -0.003 0.000 0.330 24 V C -0.141 176.018 176.094 0.108 0.000 1.461 24 V CA -0.188 62.163 62.300 0.085 0.000 1.127 24 V CB -0.136 31.735 31.823 0.080 0.000 1.044 24 V HN 0.703 nan 8.190 nan 0.000 0.499 25 T N 0.248 114.899 114.554 0.161 0.000 2.889 25 T HA 0.735 5.083 4.350 -0.003 0.000 0.315 25 T C 0.720 175.588 174.700 0.280 0.000 1.291 25 T CA 0.254 62.457 62.100 0.171 0.000 1.028 25 T CB 2.033 70.969 68.868 0.113 0.000 1.235 25 T HN 0.228 nan 8.240 nan 0.000 0.491 26 A N 1.287 124.214 122.820 0.178 0.000 2.030 26 A HA 0.488 4.806 4.320 -0.003 0.000 0.215 26 A C 0.583 178.103 177.584 -0.107 0.000 1.164 26 A CA 0.222 52.273 52.037 0.023 0.000 0.697 26 A CB -0.817 18.208 19.000 0.042 0.000 0.827 26 A HN 0.931 nan 8.150 nan 0.000 0.457 27 I N -0.391 120.165 120.570 -0.024 0.000 7.658 27 I HA -0.239 3.930 4.170 -0.003 0.000 0.126 27 I C 0.444 176.521 176.117 -0.066 0.000 1.662 27 I CA 0.239 61.516 61.300 -0.040 0.000 2.297 27 I CB -0.795 37.183 38.000 -0.037 0.000 3.355 27 I HN 0.327 nan 8.210 nan 0.000 0.241 28 I N 1.975 122.516 120.570 -0.048 0.000 4.323 28 I HA 0.089 4.257 4.170 -0.003 0.000 0.328 28 I C 1.064 177.151 176.117 -0.050 0.000 1.310 28 I CA 0.546 61.815 61.300 -0.052 0.000 1.186 28 I CB -0.490 37.486 38.000 -0.039 0.000 1.130 28 I HN 0.553 nan 8.210 nan 0.000 0.411 29 T N 4.901 119.428 114.554 -0.044 0.000 2.901 29 T HA 0.410 4.758 4.350 -0.003 0.000 0.301 29 T C -2.117 172.550 174.700 -0.055 0.000 1.012 29 T CA -0.624 61.450 62.100 -0.044 0.000 1.135 29 T CB 1.012 69.859 68.868 -0.036 0.000 0.936 29 T HN 0.088 nan 8.240 nan 0.000 0.539 46 D N 1.736 122.133 120.400 -0.005 0.000 2.477 46 D HA 0.621 5.260 4.640 -0.003 0.000 0.239 46 D C -2.208 174.095 176.300 0.005 0.000 1.102 46 D CA -1.111 52.888 54.000 -0.002 0.000 0.901 46 D CB 0.940 41.731 40.800 -0.015 0.000 1.026 46 D HN 0.277 nan 8.370 nan 0.000 0.515 47 P HA 0.105 nan 4.420 nan 0.000 0.239 47 P C 0.723 178.052 177.300 0.049 0.000 0.996 47 P CA 0.026 63.141 63.100 0.026 0.000 1.182 47 P CB 0.463 32.178 31.700 0.026 0.000 0.924 48 R N 1.111 121.654 120.500 0.072 0.000 2.568 48 R HA 0.336 4.674 4.340 -0.003 0.000 0.288 48 R C -0.014 176.407 176.300 0.202 0.000 1.077 48 R CA -0.046 56.131 56.100 0.129 0.000 1.102 48 R CB -0.852 29.509 30.300 0.102 0.000 1.278 48 R HN 0.246 nan 8.270 nan 0.000 0.560 49 L N 1.389 122.670 121.223 0.096 0.000 3.048 49 L HA 0.373 4.711 4.340 -0.003 0.000 0.234 49 L C 0.118 176.887 176.870 -0.169 0.000 1.318 49 L CA -0.284 54.559 54.840 0.006 0.000 1.109 49 L CB 0.382 42.423 42.059 -0.031 0.000 1.480 49 L HN 0.488 nan 8.230 nan 0.000 0.495 50 G N 0.307 108.967 108.800 -0.234 0.000 2.977 50 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.686 50 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.686 50 G C -0.881 173.970 174.900 -0.082 0.000 1.088 50 G CA -0.969 43.948 45.100 -0.304 0.000 0.845 50 G HN 0.056 nan 8.290 nan 0.000 0.565 51 V N 4.418 124.324 119.914 -0.014 0.000 2.384 51 V HA 0.680 4.798 4.120 -0.003 0.000 0.287 51 V C 1.043 177.132 176.094 -0.007 0.000 1.020 51 V CA -0.033 62.266 62.300 -0.001 0.000 0.850 51 V CB 1.256 33.093 31.823 0.024 0.000 0.987 51 V HN 1.038 nan 8.190 nan 0.000 0.436 52 I N 1.498 122.059 120.570 -0.015 0.000 3.204 52 I HA 0.799 4.968 4.170 -0.003 0.000 0.313 52 I C -0.136 175.979 176.117 -0.004 0.000 1.082 52 I CA -0.607 60.686 61.300 -0.012 0.000 1.033 52 I CB 1.000 38.987 38.000 -0.021 0.000 1.304 52 I HN 0.760 nan 8.210 nan 0.000 0.536 53 E N -0.077 120.122 120.200 -0.002 0.000 8.064 53 E HA -0.119 4.229 4.350 -0.003 0.000 0.466 53 E C -2.479 174.125 176.600 0.006 0.000 0.773 53 E CA -0.269 56.132 56.400 0.002 0.000 1.348 53 E CB -1.068 28.632 29.700 0.001 0.000 0.986 53 E HN 0.599 nan 8.360 nan 0.000 0.265 54 P HA 0.107 nan 4.420 nan 0.000 0.248 54 P C -0.418 176.889 177.300 0.011 0.000 1.254 54 P CA 0.745 63.851 63.100 0.011 0.000 1.252 54 P CB 0.134 31.841 31.700 0.011 0.000 1.465 55 G N 2.166 110.974 108.800 0.014 0.000 2.782 55 G HA2 0.215 4.173 3.960 -0.003 0.000 0.280 55 G HA3 0.215 4.173 3.960 -0.003 0.000 0.280 55 G C 0.527 175.438 174.900 0.019 0.000 1.526 55 G CA -0.319 44.790 45.100 0.015 0.000 1.083 55 G HN 0.177 nan 8.290 nan 0.000 0.552 56 Q N 0.979 120.789 119.800 0.017 0.000 2.308 56 Q HA -0.294 4.044 4.340 -0.003 0.000 0.219 56 Q C 1.217 177.231 176.000 0.023 0.000 1.036 56 Q CA 2.759 58.573 55.803 0.018 0.000 0.973 56 Q CB -0.195 28.552 28.738 0.015 0.000 1.034 56 Q HN 0.804 nan 8.270 nan 0.000 0.422 57 K N -4.913 115.503 120.400 0.028 0.000 2.670 57 K HA 0.410 4.729 4.320 -0.003 0.000 0.289 57 K C -0.105 176.525 176.600 0.050 0.000 1.045 57 K CA -0.362 55.947 56.287 0.037 0.000 0.834 57 K CB 0.286 32.804 32.500 0.029 0.000 1.531 57 K HN 0.072 nan 8.250 nan 0.000 0.376 58 c N -2.101 116.542 118.600 0.072 0.000 3.106 58 c HA 0.468 5.037 4.570 -0.003 0.000 0.108 58 c C -1.669 172.471 174.090 0.083 0.000 2.515 58 c CA -0.124 56.266 56.329 0.102 0.000 1.060 58 c CB -1.152 41.476 42.510 0.197 0.000 1.835 58 c HN 0.774 nan 8.230 nan 0.000 0.578 59 P HA 0.245 nan 4.420 nan 0.000 0.211 59 P C 0.124 177.423 177.300 -0.000 0.000 1.833 59 P CA 0.932 64.050 63.100 0.029 0.000 0.938 59 P CB -0.199 31.498 31.700 -0.005 0.000 1.808 60 T N -1.275 113.286 114.554 0.013 0.000 6.157 60 T HA -0.205 4.143 4.350 -0.003 0.000 0.281 60 T C 0.949 175.648 174.700 -0.001 0.000 2.039 60 T CA 1.208 63.311 62.100 0.006 0.000 3.312 60 T CB -2.007 66.862 68.868 0.002 0.000 1.589 60 T HN 0.352 nan 8.240 nan 0.000 1.129 61 C N 0.723 120.021 119.300 -0.003 0.000 2.500 61 C HA 0.445 4.903 4.460 -0.003 0.000 0.273 61 C C 2.383 177.380 174.990 0.011 0.000 1.428 61 C CA 0.379 59.392 59.018 -0.008 0.000 1.766 61 C CB -1.218 26.506 27.740 -0.027 0.000 1.817 61 C HN 1.226 nan 8.230 nan 0.000 0.543 62 G N 1.543 110.355 108.800 0.019 0.000 2.143 62 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.248 62 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.248 62 G C -0.293 174.624 174.900 0.027 0.000 0.991 62 G CA 0.007 45.119 45.100 0.021 0.000 0.689 62 G HN 0.743 nan 8.290 nan 0.000 0.522 63 N N 1.477 120.200 118.700 0.039 0.000 2.416 63 N HA 0.333 5.071 4.740 -0.003 0.000 0.265 63 N C 1.541 177.074 175.510 0.037 0.000 1.195 63 N CA 0.277 53.354 53.050 0.045 0.000 0.943 63 N CB 0.718 39.248 38.487 0.071 0.000 1.115 63 N HN 0.341 nan 8.380 nan 0.000 0.481 64 T N 2.312 116.884 114.554 0.030 0.000 3.101 64 T HA -0.121 4.227 4.350 -0.003 0.000 0.214 64 T C 0.984 175.698 174.700 0.024 0.000 1.259 64 T CA 0.506 62.622 62.100 0.025 0.000 1.832 64 T CB -0.245 68.637 68.868 0.023 0.000 1.077 64 T HN 0.313 nan 8.240 nan 0.000 0.356 65 L N 2.210 123.446 121.223 0.023 0.000 2.415 65 L HA 0.387 4.725 4.340 -0.003 0.000 0.269 65 L C 1.511 178.391 176.870 0.018 0.000 1.244 65 L CA -0.057 54.794 54.840 0.019 0.000 1.113 65 L CB -0.912 41.159 42.059 0.020 0.000 1.352 65 L HN 0.804 nan 8.230 nan 0.000 0.433 66 G N 1.841 110.650 108.800 0.016 0.000 2.337 66 G HA2 -0.411 3.548 3.960 -0.003 0.000 0.290 66 G HA3 -0.411 3.548 3.960 -0.003 0.000 0.290 66 G C 0.847 175.757 174.900 0.017 0.000 1.003 66 G CA 0.839 45.946 45.100 0.011 0.000 0.825 66 G HN 0.731 nan 8.290 nan 0.000 0.509 67 N N -0.950 117.767 118.700 0.028 0.000 2.449 67 N HA 0.099 4.838 4.740 -0.003 0.000 0.191 67 N C 0.913 176.459 175.510 0.060 0.000 1.161 67 N CA 0.272 53.344 53.050 0.037 0.000 0.863 67 N CB -0.116 38.392 38.487 0.035 0.000 0.980 67 N HN 0.411 nan 8.380 nan 0.000 0.458 68 c N 1.714 120.355 118.600 0.068 0.000 2.627 68 c HA 0.207 4.775 4.570 -0.003 0.000 0.404 68 c C -0.635 173.490 174.090 0.058 0.000 1.340 68 c CA -1.768 54.636 56.329 0.125 0.000 1.758 68 c CB 0.454 43.026 42.510 0.105 0.000 2.501 68 c HN 0.446 nan 8.230 nan 0.000 0.588 69 P HA 0.080 nan 4.420 nan 0.000 0.215 69 P C 0.429 177.698 177.300 -0.052 0.000 1.153 69 P CA 1.786 64.927 63.100 0.067 0.000 0.853 69 P CB 0.006 31.796 31.700 0.150 0.000 0.788 70 G N 0.035 108.654 108.800 -0.302 0.000 3.326 70 G HA2 0.018 3.977 3.960 -0.003 0.000 0.681 70 G HA3 0.018 3.977 3.960 -0.003 0.000 0.681 70 G C -1.132 173.594 174.900 -0.290 0.000 1.255 70 G CA -0.859 43.959 45.100 -0.470 0.000 0.976 70 G HN 0.304 nan 8.290 nan 0.000 0.563 71 H N 1.466 120.582 119.070 0.077 0.000 2.524 71 H HA 0.660 5.214 4.556 -0.003 0.000 0.353 71 H C -0.222 175.201 175.328 0.158 0.000 1.136 71 H CA -1.121 55.034 56.048 0.178 0.000 1.193 71 H CB 1.334 31.165 29.762 0.115 0.000 1.558 71 H HN 0.369 nan 8.280 nan 0.000 0.515 72 F N 0.293 120.328 119.950 0.142 0.000 2.371 72 F HA 0.464 4.990 4.527 -0.003 0.000 0.329 72 F C 1.351 177.219 175.800 0.114 0.000 1.107 72 F CA 0.011 58.073 58.000 0.103 0.000 1.137 72 F CB 1.328 40.380 39.000 0.086 0.000 1.214 72 F HN 0.612 nan 8.300 nan 0.000 0.536 73 G N -0.056 108.886 108.800 0.237 0.000 2.887 73 G HA2 0.578 4.536 3.960 -0.003 0.000 0.277 73 G HA3 0.578 4.536 3.960 -0.003 0.000 0.277 73 G C -1.729 173.372 174.900 0.335 0.000 1.346 73 G CA -0.462 44.784 45.100 0.243 0.000 1.058 73 G HN 0.751 nan 8.290 nan 0.000 0.535 74 H N -1.649 117.481 119.070 0.101 0.000 3.029 74 H HA 0.441 4.995 4.556 -0.003 0.000 0.358 74 H C -0.994 174.373 175.328 0.064 0.000 1.129 74 H CA -1.069 55.041 56.048 0.102 0.000 1.230 74 H CB 1.447 31.277 29.762 0.113 0.000 1.827 74 H HN 0.314 nan 8.280 nan 0.000 0.530 75 I N 1.061 121.591 120.570 -0.067 0.000 4.035 75 I HA 0.066 4.234 4.170 -0.003 0.000 0.321 75 I C 0.011 176.047 176.117 -0.136 0.000 1.289 75 I CA 0.454 61.672 61.300 -0.136 0.000 1.236 75 I CB -0.016 37.935 38.000 -0.082 0.000 1.076 75 I HN 0.850 nan 8.210 nan 0.000 0.418 76 E N 0.931 121.092 120.200 -0.065 0.000 3.439 76 E HA -0.193 4.155 4.350 -0.003 0.000 0.149 76 E C -0.849 175.753 176.600 0.003 0.000 1.846 76 E CA 0.325 56.717 56.400 -0.012 0.000 0.770 76 E CB -1.083 28.583 29.700 -0.056 0.000 1.082 76 E HN 0.329 nan 8.360 nan 0.000 0.357 77 L N 2.416 123.655 121.223 0.026 0.000 2.397 77 L HA 0.214 4.552 4.340 -0.003 0.000 0.271 77 L C 1.822 178.727 176.870 0.057 0.000 1.148 77 L CA -0.020 54.842 54.840 0.036 0.000 0.825 77 L CB 0.725 42.800 42.059 0.027 0.000 1.117 77 L HN 0.432 nan 8.230 nan 0.000 0.456 78 V N -0.680 119.315 119.914 0.134 0.000 3.621 78 V HA 0.324 4.442 4.120 -0.003 0.000 0.285 78 V C 0.509 176.688 176.094 0.143 0.000 1.346 78 V CA -0.091 62.325 62.300 0.193 0.000 1.104 78 V CB -0.291 31.723 31.823 0.319 0.000 0.913 78 V HN 0.792 nan 8.190 nan 0.000 0.432 79 R N 1.189 121.772 120.500 0.139 0.000 2.631 79 R HA 0.510 4.848 4.340 -0.003 0.000 0.289 79 R C -3.144 173.136 176.300 -0.034 0.000 1.303 79 R CA -1.771 54.288 56.100 -0.067 0.000 0.989 79 R CB 1.436 31.674 30.300 -0.103 0.000 1.208 79 R HN 0.033 nan 8.270 nan 0.000 0.461 80 P HA -0.152 nan 4.420 nan 0.000 0.220 80 P C -0.285 176.969 177.300 -0.077 0.000 1.000 80 P CA 0.496 63.526 63.100 -0.118 0.000 1.063 80 P CB -0.141 31.464 31.700 -0.158 0.000 1.023 81 V N 2.263 122.156 119.914 -0.035 0.000 2.686 81 V HA 0.250 4.369 4.120 -0.003 0.000 0.295 81 V C 0.513 176.631 176.094 0.039 0.000 1.055 81 V CA -1.005 61.300 62.300 0.009 0.000 1.050 81 V CB 0.925 32.767 31.823 0.032 0.000 0.984 81 V HN 0.252 nan 8.190 nan 0.000 0.482 82 I N 3.281 123.895 120.570 0.073 0.000 2.371 82 I HA 0.311 4.479 4.170 -0.003 0.000 0.290 82 I C 0.293 176.551 176.117 0.235 0.000 1.028 82 I CA -0.056 61.321 61.300 0.127 0.000 1.345 82 I CB 0.438 38.504 38.000 0.110 0.000 1.407 82 I HN 0.882 nan 8.210 nan 0.000 0.501 83 H N 7.329 126.523 119.070 0.208 0.000 3.091 83 H HA 0.073 4.627 4.556 -0.003 0.000 0.289 83 H C 1.054 176.523 175.328 0.235 0.000 0.995 83 H CA 0.619 56.834 56.048 0.278 0.000 1.461 83 H CB 1.200 31.091 29.762 0.216 0.000 1.510 83 H HN 0.677 nan 8.280 nan 0.000 0.546 84 V N 3.892 124.006 119.914 0.334 0.000 2.332 84 V HA -0.155 3.963 4.120 -0.003 0.000 0.248 84 V C 2.341 178.627 176.094 0.320 0.000 1.055 84 V CA 1.825 64.305 62.300 0.301 0.000 1.038 84 V CB -1.128 30.850 31.823 0.259 0.000 0.651 84 V HN 0.731 nan 8.190 nan 0.000 0.450 85 G N 0.245 109.325 108.800 0.466 0.000 2.396 85 G HA2 -0.042 3.917 3.960 -0.003 0.000 0.214 85 G HA3 -0.042 3.917 3.960 -0.003 0.000 0.214 85 G C 1.499 176.514 174.900 0.191 0.000 1.166 85 G CA 0.619 45.891 45.100 0.287 0.000 0.793 85 G HN 0.504 nan 8.290 nan 0.000 0.533 86 L N 0.970 122.317 121.223 0.206 0.000 2.622 86 L HA 0.064 4.402 4.340 -0.003 0.000 0.233 86 L C 2.622 179.603 176.870 0.185 0.000 1.156 86 L CA -0.305 54.606 54.840 0.118 0.000 0.866 86 L CB -0.121 41.924 42.059 -0.023 0.000 0.980 86 L HN 0.122 nan 8.230 nan 0.000 0.448 87 V N 0.786 120.818 119.914 0.196 0.000 2.380 87 V HA -0.307 3.811 4.120 -0.003 0.000 0.251 87 V C 2.480 178.672 176.094 0.162 0.000 1.063 87 V CA 1.852 64.271 62.300 0.198 0.000 1.055 87 V CB -0.248 31.693 31.823 0.197 0.000 0.657 87 V HN 0.521 nan 8.190 nan 0.000 0.455 88 K N -1.227 119.179 120.400 0.010 0.000 2.288 88 K HA -0.089 4.229 4.320 -0.003 0.000 0.201 88 K C 1.875 178.452 176.600 -0.039 0.000 1.048 88 K CA 1.217 57.440 56.287 -0.106 0.000 0.956 88 K CB -0.489 31.864 32.500 -0.245 0.000 0.746 88 K HN 0.625 nan 8.250 nan 0.000 0.461 89 H N 1.076 120.255 119.070 0.182 0.000 2.370 89 H HA 0.107 4.661 4.556 -0.003 0.000 0.304 89 H C 2.276 177.830 175.328 0.377 0.000 1.055 89 H CA 0.539 56.710 56.048 0.205 0.000 1.373 89 H CB -0.015 29.881 29.762 0.223 0.000 1.423 89 H HN -0.028 nan 8.280 nan 0.000 0.533 90 I N 0.826 121.666 120.570 0.450 0.000 2.185 90 I HA -0.335 3.833 4.170 -0.003 0.000 0.246 90 I C 2.301 178.594 176.117 0.294 0.000 1.088 90 I CA 1.286 62.775 61.300 0.315 0.000 1.347 90 I CB -1.529 36.581 38.000 0.184 0.000 1.041 90 I HN 0.173 nan 8.210 nan 0.000 0.415 91 Y N 1.208 121.588 120.300 0.133 0.000 2.315 91 Y HA -0.223 4.325 4.550 -0.003 0.000 0.288 91 Y C 2.583 178.526 175.900 0.073 0.000 1.154 91 Y CA 1.853 59.999 58.100 0.077 0.000 1.229 91 Y CB 0.049 38.536 38.460 0.046 0.000 0.980 91 Y HN 0.287 nan 8.280 nan 0.000 0.540 92 E N -1.897 118.471 120.200 0.280 0.000 2.290 92 E HA -0.019 4.330 4.350 -0.003 0.000 0.197 92 E C 1.728 178.361 176.600 0.056 0.000 0.948 92 E CA 0.092 56.580 56.400 0.146 0.000 0.895 92 E CB -0.147 29.607 29.700 0.090 0.000 0.865 92 E HN 0.349 nan 8.360 nan 0.000 0.486 93 F N 1.228 121.195 119.950 0.029 0.000 2.091 93 F HA -0.238 4.287 4.527 -0.003 0.000 0.299 93 F C 1.953 177.747 175.800 -0.010 0.000 1.103 93 F CA 1.157 59.144 58.000 -0.022 0.000 1.228 93 F CB -0.116 38.844 39.000 -0.066 0.000 0.984 93 F HN 0.027 nan 8.300 nan 0.000 0.477 94 L N -0.495 120.833 121.223 0.175 0.000 2.362 94 L HA -0.177 4.162 4.340 -0.003 0.000 0.219 94 L C 1.884 178.776 176.870 0.037 0.000 1.134 94 L CA 1.142 56.023 54.840 0.068 0.000 0.807 94 L CB -0.673 41.386 42.059 -0.000 0.000 0.927 94 L HN 0.138 nan 8.230 nan 0.000 0.447 95 K N 0.074 120.503 120.400 0.047 0.000 2.432 95 K HA 0.110 4.428 4.320 -0.003 0.000 0.196 95 K C 1.073 177.697 176.600 0.039 0.000 1.038 95 K CA 0.342 56.653 56.287 0.040 0.000 0.986 95 K CB 0.251 32.788 32.500 0.061 0.000 0.782 95 K HN 0.285 nan 8.250 nan 0.000 0.485 96 A N 0.474 123.318 122.820 0.040 0.000 3.444 96 A HA 0.511 4.830 4.320 -0.003 0.000 0.189 96 A C -0.343 177.269 177.584 0.047 0.000 1.542 96 A CA -0.263 51.797 52.037 0.039 0.000 0.867 96 A CB 0.311 19.329 19.000 0.030 0.000 1.712 96 A HN 0.134 nan 8.150 nan 0.000 0.556 97 T N -1.541 113.042 114.554 0.050 0.000 0.543 97 T HA -0.177 4.172 4.350 -0.003 0.000 0.774 97 T C 0.749 175.464 174.700 0.025 0.000 0.992 97 T CA 0.357 62.484 62.100 0.045 0.000 4.075 97 T CB -1.431 67.472 68.868 0.059 0.000 2.302 97 T HN 1.986 nan 8.240 nan 0.000 0.398 98 C N 4.668 123.979 119.300 0.018 0.000 2.399 98 C HA -0.045 4.413 4.460 -0.003 0.000 0.296 98 C C 2.209 177.202 174.990 0.004 0.000 1.415 98 C CA 1.790 60.812 59.018 0.007 0.000 1.798 98 C CB -1.511 26.230 27.740 0.003 0.000 1.802 98 C HN 1.006 nan 8.230 nan 0.000 0.549 99 R N -2.425 118.079 120.500 0.007 0.000 3.749 99 R HA -0.196 4.143 4.340 -0.003 0.000 0.476 99 R C 1.228 177.527 176.300 -0.003 0.000 0.814 99 R CA 1.753 57.854 56.100 0.003 0.000 1.494 99 R CB -1.234 29.070 30.300 0.006 0.000 2.164 99 R HN 0.560 nan 8.270 nan 0.000 0.473 100 R N -1.787 118.711 120.500 -0.003 0.000 2.702 100 R HA 0.225 4.563 4.340 -0.003 0.000 0.223 100 R C 0.681 176.978 176.300 -0.005 0.000 0.953 100 R CA 0.994 57.090 56.100 -0.006 0.000 1.068 100 R CB 0.636 30.932 30.300 -0.007 0.000 1.600 100 R HN 0.196 nan 8.270 nan 0.000 0.602 101 C N -1.393 117.907 119.300 -0.001 0.000 2.050 101 C HA 0.869 5.328 4.460 -0.003 0.000 0.222 101 C C 1.466 176.462 174.990 0.010 0.000 2.975 101 C CA -0.234 58.785 59.018 0.002 0.000 1.922 101 C CB 0.026 27.767 27.740 0.002 0.000 2.650 101 C HN 0.501 nan 8.230 nan 0.000 0.318 102 G N -0.977 107.833 108.800 0.016 0.000 3.302 102 G HA2 0.555 4.514 3.960 -0.003 0.000 0.170 102 G HA3 0.555 4.514 3.960 -0.003 0.000 0.170 102 G C 0.291 175.212 174.900 0.034 0.000 1.119 102 G CA 0.514 45.632 45.100 0.031 0.000 0.826 102 G HN 1.027 nan 8.290 nan 0.000 0.646 103 R N -1.641 118.884 120.500 0.040 0.000 3.596 103 R HA -0.334 4.004 4.340 -0.003 0.000 0.259 103 R C 0.584 176.900 176.300 0.028 0.000 0.674 103 R CA 2.171 58.290 56.100 0.031 0.000 1.213 103 R CB -2.253 28.058 30.300 0.019 0.000 0.823 103 R HN 1.629 nan 8.270 nan 0.000 0.604 104 V N 2.571 122.497 119.914 0.020 0.000 6.356 104 V HA -0.197 3.921 4.120 -0.003 0.000 0.325 104 V C 0.518 176.622 176.094 0.016 0.000 0.504 104 V CA 2.040 64.351 62.300 0.018 0.000 0.668 104 V CB -1.030 30.806 31.823 0.023 0.000 0.306 104 V HN 0.737 nan 8.190 nan 0.000 0.878 105 K N -0.656 119.751 120.400 0.011 0.000 1.874 105 K HA 0.729 5.047 4.320 -0.003 0.000 0.255 105 K C 0.180 176.783 176.600 0.005 0.000 0.748 105 K CA -0.137 56.156 56.287 0.009 0.000 0.571 105 K CB 1.940 34.443 32.500 0.006 0.000 1.921 105 K HN 0.184 nan 8.250 nan 0.000 0.615 106 I N -0.891 119.680 120.570 0.002 0.000 4.192 106 I HA 0.128 4.297 4.170 -0.003 0.000 0.170 106 I C 1.105 177.221 176.117 -0.002 0.000 0.593 106 I CA -0.334 60.967 61.300 0.001 0.000 2.365 106 I CB 0.702 38.704 38.000 0.004 0.000 1.194 106 I HN 0.391 nan 8.210 nan 0.000 0.418 107 S N -0.098 115.602 115.700 -0.000 0.000 2.535 107 S HA 0.137 4.605 4.470 -0.003 0.000 0.214 107 S C 0.924 175.519 174.600 -0.008 0.000 0.980 107 S CA 0.019 58.218 58.200 -0.001 0.000 0.907 107 S CB -0.092 63.112 63.200 0.007 0.000 0.790 107 S HN 0.387 nan 8.310 nan 0.000 0.510 108 E N 1.410 121.606 120.200 -0.007 0.000 2.416 108 E HA 0.001 4.349 4.350 -0.003 0.000 0.189 108 E C 0.066 176.647 176.600 -0.032 0.000 1.091 108 E CA 0.151 56.544 56.400 -0.012 0.000 0.889 108 E CB -0.110 29.591 29.700 0.001 0.000 1.015 108 E HN 0.503 nan 8.360 nan 0.000 0.479 109 D N 1.312 121.688 120.400 -0.040 0.000 2.162 109 D HA -0.107 4.532 4.640 -0.003 0.000 0.203 109 D C 1.582 177.809 176.300 -0.121 0.000 0.967 109 D CA 0.809 54.773 54.000 -0.060 0.000 0.840 109 D CB 0.138 40.914 40.800 -0.040 0.000 0.972 109 D HN 0.165 nan 8.370 nan 0.000 0.482 110 E N -0.133 119.990 120.200 -0.127 0.000 2.152 110 E HA -0.063 4.285 4.350 -0.003 0.000 0.192 110 E C 1.813 178.179 176.600 -0.390 0.000 0.983 110 E CA 0.332 56.589 56.400 -0.237 0.000 0.818 110 E CB 0.066 29.708 29.700 -0.097 0.000 0.758 110 E HN 0.263 nan 8.360 nan 0.000 0.467 111 I N 1.377 121.859 120.570 -0.146 0.000 2.567 111 I HA -0.195 3.973 4.170 -0.003 0.000 0.257 111 I C 1.245 177.301 176.117 -0.101 0.000 1.184 111 I CA 1.315 62.588 61.300 -0.046 0.000 1.451 111 I CB 0.034 38.050 38.000 0.026 0.000 1.089 111 I HN -0.038 nan 8.210 nan 0.000 0.441 112 E N 0.082 120.189 120.200 -0.156 0.000 2.651 112 E HA 0.124 4.472 4.350 -0.003 0.000 0.213 112 E C 0.806 177.304 176.600 -0.171 0.000 1.028 112 E CA -0.001 56.331 56.400 -0.114 0.000 1.183 112 E CB 0.273 29.938 29.700 -0.057 0.000 1.188 112 E HN 0.341 nan 8.360 nan 0.000 0.444 113 K N -0.505 119.663 120.400 -0.387 0.000 2.402 113 K HA 0.120 4.438 4.320 -0.003 0.000 0.204 113 K C 0.417 176.910 176.600 -0.178 0.000 1.056 113 K CA 0.072 56.156 56.287 -0.337 0.000 1.069 113 K CB 0.639 32.899 32.500 -0.399 0.000 0.888 113 K HN 0.094 nan 8.250 nan 0.000 0.546 114 Y N -0.201 120.196 120.300 0.162 0.000 2.464 114 Y HA -0.005 4.543 4.550 -0.003 0.000 0.288 114 Y C 2.544 178.582 175.900 0.231 0.000 1.133 114 Y CA 0.293 58.549 58.100 0.260 0.000 1.223 114 Y CB -0.440 38.064 38.460 0.073 0.000 1.187 114 Y HN -0.043 nan 8.280 nan 0.000 0.539 115 S N 0.979 116.823 115.700 0.240 0.000 2.368 115 S HA -0.198 4.270 4.470 -0.003 0.000 0.224 115 S C 2.107 176.781 174.600 0.123 0.000 1.029 115 S CA 1.125 59.420 58.200 0.158 0.000 0.988 115 S CB -0.525 62.732 63.200 0.095 0.000 0.838 115 S HN 0.394 nan 8.310 nan 0.000 0.462 116 R N 1.024 121.570 120.500 0.076 0.000 2.097 116 R HA -0.115 4.223 4.340 -0.003 0.000 0.236 116 R C 2.039 178.356 176.300 0.028 0.000 1.135 116 R CA 2.132 58.248 56.100 0.027 0.000 0.934 116 R CB -0.345 29.945 30.300 -0.016 0.000 0.846 116 R HN 0.418 nan 8.270 nan 0.000 0.431 117 I N -0.390 120.205 120.570 0.041 0.000 2.385 117 I HA -0.134 4.034 4.170 -0.003 0.000 0.244 117 I C 1.031 177.109 176.117 -0.064 0.000 1.089 117 I CA 0.842 62.102 61.300 -0.066 0.000 1.410 117 I CB -0.983 36.895 38.000 -0.204 0.000 1.117 117 I HN 0.137 nan 8.210 nan 0.000 0.429 118 Y N 2.751 123.098 120.300 0.077 0.000 3.057 118 Y HA 0.154 4.702 4.550 -0.003 0.000 0.389 118 Y C 0.470 176.404 175.900 0.057 0.000 1.049 118 Y CA 0.120 58.263 58.100 0.071 0.000 1.876 118 Y CB -0.922 37.590 38.460 0.087 0.000 1.918 118 Y HN 0.180 nan 8.280 nan 0.000 0.446 119 N N 0.161 118.941 118.700 0.133 0.000 2.697 119 N HA 0.228 4.967 4.740 -0.003 0.000 0.253 119 N C 0.312 175.853 175.510 0.052 0.000 1.604 119 N CA 0.130 53.239 53.050 0.098 0.000 0.772 119 N CB 1.239 39.783 38.487 0.095 0.000 1.267 119 N HN 0.379 nan 8.380 nan 0.000 0.510 120 A N 0.738 123.586 122.820 0.046 0.000 1.997 120 A HA 0.106 4.424 4.320 -0.003 0.000 0.212 120 A C 2.028 179.637 177.584 0.041 0.000 1.178 120 A CA 0.385 52.438 52.037 0.026 0.000 0.698 120 A CB 0.092 19.102 19.000 0.018 0.000 0.842 120 A HN 0.275 nan 8.150 nan 0.000 0.458 121 I N 0.311 120.923 120.570 0.070 0.000 2.043 121 I HA -0.185 3.983 4.170 -0.003 0.000 0.231 121 I C 0.848 177.021 176.117 0.093 0.000 1.024 121 I CA 1.433 62.792 61.300 0.098 0.000 1.309 121 I CB -1.292 36.771 38.000 0.105 0.000 1.030 121 I HN 0.164 nan 8.210 nan 0.000 0.389 122 K N 0.818 121.270 120.400 0.087 0.000 2.218 122 K HA 0.133 4.451 4.320 -0.003 0.000 0.276 122 K C 0.868 177.476 176.600 0.013 0.000 1.022 122 K CA 0.152 56.478 56.287 0.065 0.000 0.946 122 K CB 1.152 33.724 32.500 0.120 0.000 1.000 122 K HN 0.120 nan 8.250 nan 0.000 0.468 123 K N 1.384 121.750 120.400 -0.056 0.000 2.474 123 K HA 0.084 4.403 4.320 -0.003 0.000 0.202 123 K C 1.644 178.175 176.600 -0.115 0.000 1.248 123 K CA -0.060 56.175 56.287 -0.086 0.000 0.946 123 K CB 0.469 32.889 32.500 -0.134 0.000 1.102 123 K HN 0.390 nan 8.250 nan 0.000 0.541 124 R N 0.338 120.737 120.500 -0.169 0.000 2.073 124 R HA -0.105 4.233 4.340 -0.003 0.000 0.234 124 R C 1.277 177.401 176.300 -0.293 0.000 1.134 124 R CA 1.463 57.373 56.100 -0.316 0.000 0.952 124 R CB 0.086 30.074 30.300 -0.520 0.000 0.850 124 R HN 0.245 nan 8.270 nan 0.000 0.433 125 W N -0.199 121.070 121.300 -0.052 0.000 2.942 125 W HA 0.172 4.830 4.660 -0.003 0.000 0.263 125 W C -1.215 175.277 176.519 -0.046 0.000 1.296 125 W CA -0.315 57.004 57.345 -0.043 0.000 1.504 125 W CB -0.752 28.693 29.460 -0.024 0.000 1.096 125 W HN 0.134 nan 8.180 nan 0.000 0.639 126 P HA -0.229 nan 4.420 nan 0.000 0.216 126 P C 2.055 179.357 177.300 0.004 0.000 1.154 126 P CA 3.014 66.148 63.100 0.057 0.000 0.865 126 P CB -0.265 31.448 31.700 0.023 0.000 0.789 127 S N -0.722 114.954 115.700 -0.040 0.000 2.402 127 S HA -0.117 4.351 4.470 -0.003 0.000 0.229 127 S C 1.986 176.548 174.600 -0.064 0.000 1.021 127 S CA 1.265 59.409 58.200 -0.093 0.000 0.974 127 S CB -1.055 62.060 63.200 -0.141 0.000 0.800 127 S HN 0.098 nan 8.310 nan 0.000 0.484 128 A N 1.165 123.995 122.820 0.017 0.000 2.014 128 A HA 0.469 4.787 4.320 -0.003 0.000 0.218 128 A C 2.458 180.064 177.584 0.037 0.000 1.163 128 A CA 1.362 53.444 52.037 0.076 0.000 0.652 128 A CB -1.216 17.983 19.000 0.332 0.000 0.808 128 A HN 0.843 nan 8.150 nan 0.000 0.449 129 A N 0.158 123.006 122.820 0.048 0.000 1.873 129 A HA -0.109 4.209 4.320 -0.003 0.000 0.215 129 A C 2.142 179.703 177.584 -0.039 0.000 1.186 129 A CA 1.479 53.521 52.037 0.009 0.000 0.616 129 A CB -0.435 18.583 19.000 0.030 0.000 0.823 129 A HN 0.460 nan 8.150 nan 0.000 0.442 130 R N -0.798 119.671 120.500 -0.052 0.000 2.200 130 R HA -0.065 4.273 4.340 -0.003 0.000 0.234 130 R C 2.140 178.368 176.300 -0.120 0.000 1.127 130 R CA 1.536 57.587 56.100 -0.081 0.000 0.989 130 R CB -0.186 30.052 30.300 -0.104 0.000 0.869 130 R HN 0.486 nan 8.270 nan 0.000 0.459 131 R N -0.994 119.413 120.500 -0.155 0.000 2.265 131 R HA 0.100 4.439 4.340 -0.003 0.000 0.194 131 R C 0.536 176.538 176.300 -0.496 0.000 0.931 131 R CA 0.148 56.086 56.100 -0.269 0.000 1.032 131 R CB 0.353 30.513 30.300 -0.233 0.000 0.980 131 R HN 0.030 nan 8.270 nan 0.000 0.497 132 L N 0.543 121.574 121.223 -0.319 0.000 2.672 132 L HA 0.084 4.422 4.340 -0.003 0.000 0.236 132 L C 0.813 177.632 176.870 -0.085 0.000 1.186 132 L CA 0.992 55.681 54.840 -0.252 0.000 0.977 132 L CB 0.330 42.363 42.059 -0.043 0.000 1.203 132 L HN 0.113 nan 8.230 nan 0.000 0.448 133 T N -3.773 110.712 114.554 -0.115 0.000 3.114 133 T HA 0.038 4.386 4.350 -0.003 0.000 0.240 133 T C 1.561 176.258 174.700 -0.005 0.000 0.983 133 T CA -0.052 62.029 62.100 -0.031 0.000 1.151 133 T CB 0.076 68.922 68.868 -0.036 0.000 0.974 133 T HN 0.156 nan 8.240 nan 0.000 0.442 134 E N 0.843 121.011 120.200 -0.053 0.000 2.118 134 E HA -0.162 4.186 4.350 -0.003 0.000 0.195 134 E C 1.753 178.415 176.600 0.103 0.000 0.992 134 E CA 1.069 57.467 56.400 -0.003 0.000 0.804 134 E CB -0.343 29.334 29.700 -0.039 0.000 0.741 134 E HN 0.356 nan 8.360 nan 0.000 0.458 135 Y N 0.119 120.427 120.300 0.014 0.000 2.096 135 Y HA -0.261 4.287 4.550 -0.003 0.000 0.276 135 Y C 2.338 178.246 175.900 0.014 0.000 1.209 135 Y CA 0.978 59.087 58.100 0.015 0.000 1.137 135 Y CB -0.943 37.526 38.460 0.015 0.000 0.956 135 Y HN -0.005 nan 8.280 nan 0.000 0.506 136 V N -0.746 119.286 119.914 0.196 0.000 3.590 136 V HA -0.067 4.051 4.120 -0.003 0.000 0.265 136 V C 1.716 177.853 176.094 0.072 0.000 1.239 136 V CA 0.708 63.072 62.300 0.107 0.000 1.117 136 V CB -0.142 31.733 31.823 0.087 0.000 0.818 136 V HN 0.316 nan 8.190 nan 0.000 0.451 137 K N -0.135 120.307 120.400 0.070 0.000 2.155 137 K HA -0.106 4.213 4.320 -0.003 0.000 0.203 137 K C 2.048 178.679 176.600 0.053 0.000 1.052 137 K CA 1.197 57.514 56.287 0.049 0.000 0.948 137 K CB -0.030 32.492 32.500 0.037 0.000 0.728 137 K HN 0.301 nan 8.250 nan 0.000 0.448 138 K N 0.076 120.519 120.400 0.072 0.000 2.103 138 K HA -0.012 4.306 4.320 -0.003 0.000 0.204 138 K C 1.344 177.976 176.600 0.053 0.000 1.052 138 K CA 1.205 57.532 56.287 0.067 0.000 0.945 138 K CB 0.230 32.785 32.500 0.093 0.000 0.722 138 K HN 0.015 nan 8.250 nan 0.000 0.443 139 T N 0.401 114.988 114.554 0.054 0.000 3.317 139 T HA 0.227 4.576 4.350 -0.003 0.000 0.250 139 T C 0.052 174.771 174.700 0.031 0.000 1.106 139 T CA 0.036 62.157 62.100 0.036 0.000 0.986 139 T CB 0.120 69.005 68.868 0.029 0.000 1.010 139 T HN 0.110 nan 8.240 nan 0.000 0.560 140 A N 0.963 123.803 122.820 0.033 0.000 2.304 140 A HA 0.764 5.083 4.320 -0.003 0.000 0.314 140 A C 0.711 178.309 177.584 0.023 0.000 1.187 140 A CA -0.723 51.329 52.037 0.025 0.000 0.810 140 A CB 1.058 20.072 19.000 0.023 0.000 1.183 140 A HN 0.213 nan 8.150 nan 0.000 0.487 141 M N 1.864 121.476 119.600 0.021 0.000 2.567 141 M HA 0.244 4.723 4.480 -0.003 0.000 0.261 141 M C 1.331 177.618 176.300 -0.021 0.000 1.180 141 M CA 1.618 56.932 55.300 0.023 0.000 1.143 141 M CB -0.073 32.561 32.600 0.057 0.000 1.319 141 M HN 0.756 nan 8.290 nan 0.000 0.490 142 K N -1.032 119.352 120.400 -0.027 0.000 2.409 142 K HA 0.580 4.898 4.320 -0.003 0.000 0.237 142 K C 1.361 177.942 176.600 -0.033 0.000 1.083 142 K CA 0.639 56.895 56.287 -0.052 0.000 0.914 142 K CB -0.155 32.317 32.500 -0.047 0.000 1.300 142 K HN 0.125 nan 8.250 nan 0.000 0.454 143 A N 0.501 123.311 122.820 -0.017 0.000 1.315 143 A HA -0.422 3.896 4.320 -0.003 0.000 0.333 143 A C 1.794 179.372 177.584 -0.010 0.000 1.730 143 A CA 2.612 54.644 52.037 -0.008 0.000 1.091 143 A CB -1.539 17.461 19.000 -0.001 0.000 1.471 143 A HN 0.488 nan 8.150 nan 0.000 0.722 144 Q N -2.996 116.796 119.800 -0.013 0.000 2.619 144 Q HA 0.538 4.876 4.340 -0.003 0.000 0.230 144 Q C 0.855 176.845 176.000 -0.016 0.000 0.871 144 Q CA 1.819 57.615 55.803 -0.011 0.000 0.934 144 Q CB 1.519 30.253 28.738 -0.005 0.000 1.183 144 Q HN 1.752 nan 8.270 nan 0.000 0.631 145 V N 0.347 120.247 119.914 -0.023 0.000 5.467 145 V HA 0.283 4.401 4.120 -0.003 0.000 0.883 145 V C -1.625 174.446 176.094 -0.038 0.000 2.484 145 V CA -0.518 61.765 62.300 -0.029 0.000 4.316 145 V CB -0.043 31.769 31.823 -0.019 0.000 0.668 145 V HN 0.362 nan 8.190 nan 0.000 0.663 146 C N 3.340 122.609 119.300 -0.051 0.000 2.330 146 C HA 0.617 5.075 4.460 -0.003 0.000 0.344 146 C C -1.929 172.992 174.990 -0.115 0.000 1.273 146 C CA -1.060 57.923 59.018 -0.058 0.000 1.879 146 C CB 0.803 28.517 27.740 -0.043 0.000 2.376 146 C HN 0.621 nan 8.230 nan 0.000 0.534 147 P HA 0.330 nan 4.420 nan 0.000 0.241 147 P C -0.255 177.022 177.300 -0.038 0.000 1.780 147 P CA 0.396 63.417 63.100 -0.132 0.000 1.111 147 P CB -0.516 31.186 31.700 0.004 0.000 1.852 148 H N -1.118 117.951 119.070 -0.001 0.000 1.511 148 H HA -0.176 4.378 4.556 -0.003 0.000 0.100 148 H C -0.242 175.084 175.328 -0.003 0.000 1.374 148 H CA 0.175 56.222 56.048 -0.001 0.000 1.878 148 H CB -1.499 28.262 29.762 -0.002 0.000 2.226 148 H HN 0.416 nan 8.280 nan 0.000 0.955 149 C N 0.622 120.005 119.300 0.138 0.000 2.898 149 C HA 0.395 4.853 4.460 -0.003 0.000 0.304 149 C C 0.955 175.966 174.990 0.036 0.000 1.237 149 C CA -0.875 58.179 59.018 0.061 0.000 1.529 149 C CB 1.634 29.398 27.740 0.040 0.000 2.021 149 C HN 0.715 nan 8.230 nan 0.000 0.474 150 N N 0.764 119.470 118.700 0.011 0.000 2.216 150 N HA 0.377 5.116 4.740 -0.003 0.000 0.261 150 N C 0.456 175.951 175.510 -0.024 0.000 1.300 150 N CA 0.155 53.198 53.050 -0.012 0.000 0.938 150 N CB 0.164 38.635 38.487 -0.027 0.000 1.042 150 N HN 0.722 nan 8.380 nan 0.000 0.438 151 E N -1.234 118.934 120.200 -0.053 0.000 2.049 151 E HA 0.246 4.594 4.350 -0.003 0.000 0.196 151 E C -0.745 175.770 176.600 -0.141 0.000 1.255 151 E CA -0.390 55.967 56.400 -0.071 0.000 0.906 151 E CB -0.073 29.590 29.700 -0.061 0.000 1.970 151 E HN 0.362 nan 8.360 nan 0.000 0.509 152 K N 0.551 120.842 120.400 -0.182 0.000 2.399 152 K HA 0.538 4.856 4.320 -0.003 0.000 0.247 152 K C 0.221 176.563 176.600 -0.429 0.000 1.036 152 K CA -0.515 55.554 56.287 -0.363 0.000 0.977 152 K CB 0.976 33.348 32.500 -0.214 0.000 1.272 152 K HN 0.368 nan 8.250 nan 0.000 0.501 153 Q N -1.646 117.782 119.800 -0.620 0.000 3.078 153 Q HA 0.433 4.771 4.340 -0.003 0.000 0.348 153 Q C -1.151 174.624 176.000 -0.376 0.000 0.861 153 Q CA -0.897 54.625 55.803 -0.469 0.000 0.822 153 Q CB 1.295 29.864 28.738 -0.282 0.000 1.395 153 Q HN 0.569 nan 8.270 nan 0.000 0.497 154 Y N -0.286 120.119 120.300 0.175 0.000 2.698 154 Y HA 0.403 4.951 4.550 -0.003 0.000 0.332 154 Y C -0.341 175.683 175.900 0.206 0.000 1.119 154 Y CA -1.024 57.207 58.100 0.218 0.000 1.109 154 Y CB 0.593 39.135 38.460 0.136 0.000 1.308 154 Y HN 0.462 nan 8.280 nan 0.000 0.499 155 K N 1.111 121.728 120.400 0.362 0.000 2.544 155 K HA -0.001 4.317 4.320 -0.003 0.000 0.274 155 K C -0.188 176.556 176.600 0.239 0.000 0.962 155 K CA 0.420 56.862 56.287 0.259 0.000 0.946 155 K CB -0.023 32.600 32.500 0.206 0.000 0.905 155 K HN 0.529 nan 8.250 nan 0.000 0.521 175 L N 0.816 122.020 121.223 -0.032 0.000 2.569 175 L HA 0.526 4.865 4.340 -0.003 0.000 0.247 175 L C 0.303 177.160 176.870 -0.021 0.000 1.135 175 L CA -0.084 54.735 54.840 -0.035 0.000 0.812 175 L CB 1.485 43.510 42.059 -0.058 0.000 1.431 175 L HN 0.780 nan 8.230 nan 0.000 0.499 176 T N -2.299 112.235 114.554 -0.033 0.000 2.855 176 T HA 0.464 4.812 4.350 -0.003 0.000 0.281 176 T C -2.208 172.460 174.700 -0.052 0.000 1.007 176 T CA -1.917 60.159 62.100 -0.039 0.000 1.009 176 T CB 1.820 70.657 68.868 -0.053 0.000 0.983 176 T HN 0.276 nan 8.240 nan 0.000 0.455 177 P HA -0.064 nan 4.420 nan 0.000 0.213 177 P C 1.654 178.904 177.300 -0.083 0.000 1.170 177 P CA 1.319 64.386 63.100 -0.055 0.000 0.893 177 P CB -0.033 31.638 31.700 -0.047 0.000 0.784 178 S N -1.639 113.991 115.700 -0.117 0.000 2.607 178 S HA -0.059 4.409 4.470 -0.003 0.000 0.224 178 S C 1.566 176.095 174.600 -0.118 0.000 0.969 178 S CA 0.693 58.811 58.200 -0.136 0.000 0.927 178 S CB -1.088 62.002 63.200 -0.183 0.000 0.772 178 S HN 0.004 nan 8.310 nan 0.000 0.533 179 D N 1.186 121.526 120.400 -0.099 0.000 2.240 179 D HA 0.169 4.808 4.640 -0.003 0.000 0.206 179 D C 1.743 177.999 176.300 -0.073 0.000 0.963 179 D CA 0.663 54.614 54.000 -0.081 0.000 0.863 179 D CB 0.069 40.827 40.800 -0.070 0.000 0.973 179 D HN 0.485 nan 8.370 nan 0.000 0.501 180 I N 0.706 121.233 120.570 -0.071 0.000 2.252 180 I HA -0.178 3.990 4.170 -0.003 0.000 0.245 180 I C 2.672 178.742 176.117 -0.079 0.000 1.102 180 I CA 0.725 61.987 61.300 -0.064 0.000 1.385 180 I CB -0.185 37.785 38.000 -0.050 0.000 1.064 180 I HN -0.140 nan 8.210 nan 0.000 0.414 181 R N 1.029 121.472 120.500 -0.096 0.000 2.092 181 R HA -0.189 4.149 4.340 -0.003 0.000 0.231 181 R C 2.235 178.470 176.300 -0.107 0.000 1.119 181 R CA 1.475 57.502 56.100 -0.121 0.000 0.970 181 R CB -0.107 30.101 30.300 -0.154 0.000 0.864 181 R HN 0.384 nan 8.270 nan 0.000 0.440 182 E N 0.085 120.229 120.200 -0.093 0.000 2.110 182 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 182 E C 1.951 178.512 176.600 -0.064 0.000 0.988 182 E CA 0.753 57.107 56.400 -0.077 0.000 0.804 182 E CB 0.134 29.791 29.700 -0.072 0.000 0.745 182 E HN 0.161 nan 8.360 nan 0.000 0.458 183 R N -0.038 120.425 120.500 -0.062 0.000 2.152 183 R HA -0.097 4.241 4.340 -0.003 0.000 0.232 183 R C 2.209 178.478 176.300 -0.051 0.000 1.117 183 R CA 0.823 56.894 56.100 -0.048 0.000 0.981 183 R CB -0.075 30.200 30.300 -0.043 0.000 0.870 183 R HN 0.330 nan 8.270 nan 0.000 0.451 184 L N -0.760 120.414 121.223 -0.082 0.000 2.388 184 L HA 0.056 4.395 4.340 -0.003 0.000 0.209 184 L C 1.942 178.747 176.870 -0.108 0.000 1.061 184 L CA 0.166 54.935 54.840 -0.119 0.000 0.834 184 L CB -0.254 41.679 42.059 -0.210 0.000 1.029 184 L HN 0.050 nan 8.230 nan 0.000 0.473 185 E N 1.070 121.214 120.200 -0.093 0.000 2.271 185 E HA -0.333 4.016 4.350 -0.003 0.000 0.209 185 E C 1.589 178.161 176.600 -0.047 0.000 1.046 185 E CA 1.766 58.125 56.400 -0.068 0.000 0.840 185 E CB -0.077 29.587 29.700 -0.061 0.000 0.738 185 E HN 0.445 nan 8.360 nan 0.000 0.470 186 K N -0.171 120.205 120.400 -0.041 0.000 2.400 186 K HA 0.102 4.420 4.320 -0.003 0.000 0.194 186 K C 0.252 176.846 176.600 -0.011 0.000 1.033 186 K CA -0.007 56.267 56.287 -0.022 0.000 1.021 186 K CB 0.359 32.849 32.500 -0.018 0.000 0.808 186 K HN 0.027 nan 8.250 nan 0.000 0.505 187 I N 3.061 123.622 120.570 -0.015 0.000 2.452 187 I HA 0.050 4.218 4.170 -0.003 0.000 0.287 187 I C -2.261 173.866 176.117 0.017 0.000 1.079 187 I CA -2.202 59.105 61.300 0.013 0.000 1.387 187 I CB 0.419 38.443 38.000 0.041 0.000 1.404 187 I HN -0.135 nan 8.210 nan 0.000 0.522 188 P HA 0.112 nan 4.420 nan 0.000 0.272 188 P C -0.171 177.149 177.300 0.035 0.000 1.223 188 P CA -0.224 62.891 63.100 0.024 0.000 0.784 188 P CB 0.664 32.377 31.700 0.021 0.000 0.923 189 D N 0.042 120.459 120.400 0.027 0.000 2.149 189 D HA -0.161 4.477 4.640 -0.003 0.000 0.198 189 D C 1.866 178.185 176.300 0.031 0.000 0.990 189 D CA 1.845 55.864 54.000 0.031 0.000 0.839 189 D CB -0.492 40.320 40.800 0.020 0.000 0.948 189 D HN 0.386 nan 8.370 nan 0.000 0.460 190 S N -0.274 115.439 115.700 0.022 0.000 2.402 190 S HA -0.134 4.335 4.470 -0.003 0.000 0.229 190 S C 1.595 176.210 174.600 0.025 0.000 1.021 190 S CA 0.947 59.157 58.200 0.016 0.000 0.974 190 S CB -0.035 63.170 63.200 0.008 0.000 0.800 190 S HN 0.066 nan 8.310 nan 0.000 0.484 191 D N 0.741 121.163 120.400 0.037 0.000 2.289 191 D HA 0.107 4.746 4.640 -0.003 0.000 0.207 191 D C 1.940 178.291 176.300 0.086 0.000 0.966 191 D CA 0.529 54.559 54.000 0.050 0.000 0.868 191 D CB 0.272 41.102 40.800 0.050 0.000 0.943 191 D HN 0.341 nan 8.370 nan 0.000 0.514 192 V N 1.187 121.164 119.914 0.106 0.000 2.323 192 V HA -0.164 3.954 4.120 -0.003 0.000 0.244 192 V C 2.303 178.499 176.094 0.169 0.000 1.041 192 V CA 1.249 63.655 62.300 0.176 0.000 1.025 192 V CB -0.355 31.571 31.823 0.171 0.000 0.656 192 V HN 0.120 nan 8.190 nan 0.000 0.451 193 E N 0.396 120.657 120.200 0.102 0.000 2.108 193 E HA -0.271 4.077 4.350 -0.003 0.000 0.203 193 E C 1.876 178.501 176.600 0.042 0.000 1.022 193 E CA 2.019 58.456 56.400 0.063 0.000 0.823 193 E CB -0.378 29.336 29.700 0.024 0.000 0.744 193 E HN 0.669 nan 8.360 nan 0.000 0.456 194 I N 0.458 121.050 120.570 0.037 0.000 3.164 194 I HA -0.209 3.959 4.170 -0.003 0.000 0.278 194 I C 1.370 177.486 176.117 -0.002 0.000 1.320 194 I CA 0.531 61.836 61.300 0.008 0.000 1.422 194 I CB -0.207 37.796 38.000 0.005 0.000 1.066 194 I HN 0.045 nan 8.210 nan 0.000 0.503 195 L N 0.298 121.534 121.223 0.021 0.000 2.609 195 L HA 0.451 4.789 4.340 -0.003 0.000 0.230 195 L C 1.230 177.991 176.870 -0.181 0.000 1.064 195 L CA 0.525 55.360 54.840 -0.009 0.000 0.873 195 L CB 0.058 42.189 42.059 0.120 0.000 1.139 195 L HN 0.244 nan 8.230 nan 0.000 0.490 196 G N -0.510 108.151 108.800 -0.231 0.000 2.798 196 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.167 196 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.167 196 G C -0.947 173.435 174.900 -0.864 0.000 1.082 196 G CA -0.750 44.077 45.100 -0.454 0.000 0.905 196 G HN 0.068 nan 8.290 nan 0.000 0.514 197 Y N -0.602 119.665 120.300 -0.055 0.000 2.399 197 Y HA 0.498 5.047 4.550 -0.003 0.000 0.327 197 Y C -0.523 175.378 175.900 0.002 0.000 1.111 197 Y CA -1.336 56.746 58.100 -0.029 0.000 1.047 197 Y CB 2.067 40.554 38.460 0.045 0.000 1.259 197 Y HN 0.206 nan 8.280 nan 0.000 0.434 198 D N 5.629 126.099 120.400 0.117 0.000 2.359 198 D HA 0.350 4.989 4.640 -0.003 0.000 0.230 198 D C -2.515 173.832 176.300 0.078 0.000 1.118 198 D CA -2.047 51.996 54.000 0.072 0.000 0.844 198 D CB 1.393 42.210 40.800 0.029 0.000 1.059 198 D HN 0.057 nan 8.370 nan 0.000 0.493 199 P HA 0.072 nan 4.420 nan 0.000 0.275 199 P C 0.386 177.702 177.300 0.027 0.000 1.270 199 P CA 0.504 63.634 63.100 0.051 0.000 0.791 199 P CB 0.247 31.976 31.700 0.048 0.000 1.089 200 T N -5.177 109.386 114.554 0.016 0.000 8.285 200 T HA -0.243 4.105 4.350 -0.003 0.000 0.317 200 T C 0.778 175.474 174.700 -0.006 0.000 2.029 200 T CA 2.157 64.258 62.100 0.003 0.000 3.092 200 T CB -3.274 65.595 68.868 0.001 0.000 2.254 200 T HN 0.751 nan 8.240 nan 0.000 1.172 201 T N -3.607 110.947 114.554 0.001 0.000 3.098 201 T HA 0.507 4.855 4.350 -0.003 0.000 0.256 201 T C 0.424 175.120 174.700 -0.006 0.000 0.921 201 T CA 0.670 62.765 62.100 -0.008 0.000 0.916 201 T CB 0.941 69.816 68.868 0.010 0.000 1.246 201 T HN 1.090 nan 8.240 nan 0.000 0.511 202 S N 2.315 118.027 115.700 0.019 0.000 2.775 202 S HA 0.620 5.088 4.470 -0.003 0.000 0.277 202 S C -1.093 173.530 174.600 0.038 0.000 1.156 202 S CA -0.872 57.345 58.200 0.029 0.000 1.081 202 S CB 0.685 63.921 63.200 0.059 0.000 1.054 202 S HN 0.665 nan 8.310 nan 0.000 0.482 203 R N 4.711 125.217 120.500 0.011 0.000 2.621 203 R HA 0.525 4.863 4.340 -0.003 0.000 0.292 203 R C -2.775 173.449 176.300 -0.126 0.000 0.969 203 R CA -1.863 54.216 56.100 -0.036 0.000 0.887 203 R CB 0.967 31.267 30.300 0.000 0.000 1.180 203 R HN 0.323 nan 8.270 nan 0.000 0.450 204 P HA -0.090 nan 4.420 nan 0.000 0.226 204 P C 0.311 177.431 177.300 -0.301 0.000 1.153 204 P CA 0.939 63.664 63.100 -0.626 0.000 0.777 204 P CB 0.370 31.202 31.700 -1.446 0.000 0.794 205 E N -1.471 118.624 120.200 -0.175 0.000 2.209 205 E HA -0.187 4.161 4.350 -0.003 0.000 0.196 205 E C 1.720 178.315 176.600 -0.008 0.000 0.993 205 E CA 1.177 57.531 56.400 -0.077 0.000 0.819 205 E CB -0.417 29.269 29.700 -0.024 0.000 0.745 205 E HN 0.392 nan 8.360 nan 0.000 0.477 206 W N -0.145 121.092 121.300 -0.104 0.000 2.850 206 W HA 0.189 4.848 4.660 -0.003 0.000 0.260 206 W C 1.601 178.099 176.519 -0.035 0.000 1.129 206 W CA -0.051 57.263 57.345 -0.051 0.000 1.587 206 W CB 0.213 29.656 29.460 -0.028 0.000 1.041 206 W HN -0.152 nan 8.180 nan 0.000 0.614 207 M N 0.945 120.755 119.600 0.350 0.000 2.687 207 M HA -0.187 4.291 4.480 -0.003 0.000 0.251 207 M C -0.468 175.943 176.300 0.184 0.000 1.076 207 M CA 1.149 56.651 55.300 0.338 0.000 1.034 207 M CB -0.850 31.823 32.600 0.123 0.000 1.349 207 M HN -0.148 nan 8.290 nan 0.000 0.502 208 I N 0.692 121.217 120.570 -0.074 0.000 2.330 208 I HA 0.175 4.343 4.170 -0.003 0.000 0.286 208 I C -0.342 175.499 176.117 -0.460 0.000 1.025 208 I CA -0.341 60.873 61.300 -0.143 0.000 1.197 208 I CB 0.894 38.814 38.000 -0.134 0.000 1.358 208 I HN 0.001 nan 8.210 nan 0.000 0.467 209 L N 6.649 127.680 121.223 -0.319 0.000 2.737 209 L HA -0.044 4.295 4.340 -0.003 0.000 0.275 209 L C 1.292 177.873 176.870 -0.481 0.000 1.179 209 L CA 0.535 55.078 54.840 -0.496 0.000 0.970 209 L CB -0.475 41.651 42.059 0.112 0.000 1.268 209 L HN 0.699 nan 8.230 nan 0.000 0.485 210 T N 1.629 115.736 114.554 -0.745 0.000 2.953 210 T HA 0.120 4.468 4.350 -0.003 0.000 0.247 210 T C 0.560 175.223 174.700 -0.062 0.000 1.029 210 T CA 0.391 62.284 62.100 -0.344 0.000 1.144 210 T CB 0.399 69.051 68.868 -0.360 0.000 0.870 210 T HN 0.289 nan 8.240 nan 0.000 0.446 211 V N 1.959 121.949 119.914 0.127 0.000 2.656 211 V HA 0.616 4.734 4.120 -0.003 0.000 0.307 211 V C -1.170 175.145 176.094 0.368 0.000 1.051 211 V CA -1.150 61.299 62.300 0.248 0.000 0.893 211 V CB 2.207 34.212 31.823 0.304 0.000 0.999 211 V HN 0.199 nan 8.190 nan 0.000 0.426 212 L N 7.578 128.953 121.223 0.252 0.000 2.305 212 L HA 0.735 5.073 4.340 -0.003 0.000 0.284 212 L C -2.443 174.556 176.870 0.215 0.000 1.013 212 L CA -1.639 53.356 54.840 0.258 0.000 0.819 212 L CB 2.137 44.269 42.059 0.121 0.000 1.227 212 L HN 0.445 nan 8.230 nan 0.000 0.417 213 P HA 0.116 nan 4.420 nan 0.000 0.279 213 P C -0.976 176.443 177.300 0.197 0.000 1.239 213 P CA -0.217 63.060 63.100 0.294 0.000 0.789 213 P CB 1.446 33.391 31.700 0.408 0.000 0.933 214 V N 5.734 125.727 119.914 0.133 0.000 2.304 214 V HA 0.183 4.301 4.120 -0.003 0.000 0.262 214 V C -1.703 174.320 176.094 -0.119 0.000 1.061 214 V CA -1.765 60.547 62.300 0.020 0.000 0.872 214 V CB 0.393 32.218 31.823 0.004 0.000 1.077 214 V HN 0.561 nan 8.190 nan 0.000 0.480 215 P HA 0.209 nan 4.420 nan 0.000 0.271 215 P C -2.410 174.674 177.300 -0.360 0.000 1.216 215 P CA -1.312 61.448 63.100 -0.566 0.000 0.771 215 P CB 0.337 31.878 31.700 -0.264 0.000 0.864 216 P HA -0.001 nan 4.420 nan 0.000 0.271 216 P C 1.050 178.254 177.300 -0.161 0.000 1.233 216 P CA 0.143 63.085 63.100 -0.264 0.000 0.795 216 P CB 0.570 32.090 31.700 -0.300 0.000 0.936 217 I N -0.392 120.107 120.570 -0.120 0.000 2.546 217 I HA -0.141 4.027 4.170 -0.003 0.000 0.255 217 I C 1.999 178.070 176.117 -0.077 0.000 1.163 217 I CA 1.310 62.564 61.300 -0.077 0.000 1.457 217 I CB -1.366 36.600 38.000 -0.056 0.000 1.092 217 I HN 0.280 nan 8.210 nan 0.000 0.434 218 T N 2.108 116.601 114.554 -0.103 0.000 3.118 218 T HA -0.038 4.310 4.350 -0.003 0.000 0.269 218 T C 1.338 176.000 174.700 -0.064 0.000 1.166 218 T CA 1.188 63.238 62.100 -0.083 0.000 1.073 218 T CB -0.618 68.189 68.868 -0.102 0.000 0.884 218 T HN 0.638 nan 8.240 nan 0.000 0.550 219 I N -1.607 118.922 120.570 -0.067 0.000 4.160 219 I HA 0.415 4.583 4.170 -0.003 0.000 0.325 219 I C 0.406 176.500 176.117 -0.038 0.000 1.455 219 I CA -0.889 60.381 61.300 -0.049 0.000 1.142 219 I CB 0.556 38.528 38.000 -0.047 0.000 1.262 219 I HN 0.025 nan 8.210 nan 0.000 0.483 220 R N 0.246 120.724 120.500 -0.037 0.000 2.522 220 R HA 0.475 4.813 4.340 -0.003 0.000 0.373 220 R C -3.169 173.120 176.300 -0.019 0.000 1.062 220 R CA -0.951 55.135 56.100 -0.022 0.000 1.167 220 R CB -0.309 29.987 30.300 -0.007 0.000 1.378 220 R HN 0.097 nan 8.270 nan 0.000 0.662 221 P HA 0.293 nan 4.420 nan 0.000 0.284 221 P C -0.372 176.919 177.300 -0.014 0.000 1.292 221 P CA -0.385 62.703 63.100 -0.019 0.000 0.800 221 P CB 1.541 33.227 31.700 -0.022 0.000 1.188 233 D N 0.464 120.857 120.400 -0.011 0.000 2.382 233 D HA 0.093 4.731 4.640 -0.003 0.000 0.245 233 D C 0.380 176.627 176.300 -0.088 0.000 1.120 233 D CA 0.354 54.321 54.000 -0.055 0.000 0.890 233 D CB 0.759 41.546 40.800 -0.022 0.000 1.201 233 D HN 0.351 nan 8.370 nan 0.000 0.433 234 D N 2.728 123.025 120.400 -0.172 0.000 2.149 234 D HA -0.154 4.484 4.640 -0.003 0.000 0.198 234 D C 1.858 178.156 176.300 -0.004 0.000 0.990 234 D CA 0.848 54.746 54.000 -0.170 0.000 0.839 234 D CB 0.203 40.915 40.800 -0.147 0.000 0.948 234 D HN 0.447 nan 8.370 nan 0.000 0.460 235 L N 0.897 122.118 121.223 -0.003 0.000 2.651 235 L HA -0.118 4.220 4.340 -0.003 0.000 0.236 235 L C 1.910 178.850 176.870 0.117 0.000 1.173 235 L CA 0.737 55.600 54.840 0.038 0.000 0.843 235 L CB -0.517 41.539 42.059 -0.005 0.000 0.964 235 L HN 0.004 nan 8.230 nan 0.000 0.454 236 T N -4.168 110.451 114.554 0.108 0.000 2.987 236 T HA 0.066 4.414 4.350 -0.003 0.000 0.248 236 T C 1.628 176.408 174.700 0.134 0.000 0.997 236 T CA -0.130 62.038 62.100 0.113 0.000 1.013 236 T CB 0.028 68.950 68.868 0.089 0.000 1.077 236 T HN 0.317 nan 8.240 nan 0.000 0.483 237 H N 2.487 121.533 119.070 -0.039 0.000 2.269 237 H HA -0.087 4.468 4.556 -0.003 0.000 0.299 237 H C 2.183 177.522 175.328 0.017 0.000 1.058 237 H CA 1.730 57.727 56.048 -0.085 0.000 1.246 237 H CB 0.092 29.710 29.762 -0.240 0.000 1.376 237 H HN 0.242 nan 8.280 nan 0.000 0.503 238 K N 1.470 122.008 120.400 0.231 0.000 2.515 238 K HA -0.057 4.261 4.320 -0.003 0.000 0.196 238 K C 1.844 178.544 176.600 0.167 0.000 1.038 238 K CA 0.531 56.962 56.287 0.240 0.000 0.967 238 K CB -0.189 32.487 32.500 0.293 0.000 0.780 238 K HN 0.145 nan 8.250 nan 0.000 0.483 239 L N 0.782 122.098 121.223 0.155 0.000 2.056 239 L HA -0.046 4.293 4.340 -0.003 0.000 0.207 239 L C 1.820 178.658 176.870 -0.054 0.000 1.078 239 L CA 1.453 56.314 54.840 0.035 0.000 0.749 239 L CB -0.522 41.600 42.059 0.104 0.000 0.901 239 L HN 0.169 nan 8.230 nan 0.000 0.433 240 V N 0.092 119.987 119.914 -0.032 0.000 2.407 240 V HA -0.183 3.935 4.120 -0.003 0.000 0.245 240 V C 2.047 178.076 176.094 -0.108 0.000 1.041 240 V CA 1.487 63.742 62.300 -0.074 0.000 1.040 240 V CB -0.600 31.173 31.823 -0.083 0.000 0.671 240 V HN 0.354 nan 8.190 nan 0.000 0.455 241 D N 0.103 120.439 120.400 -0.107 0.000 2.351 241 D HA -0.091 4.547 4.640 -0.003 0.000 0.216 241 D C 1.908 177.998 176.300 -0.350 0.000 0.968 241 D CA 0.941 54.784 54.000 -0.263 0.000 0.899 241 D CB -0.111 40.508 40.800 -0.302 0.000 0.907 241 D HN 0.416 nan 8.370 nan 0.000 0.514 242 I N 0.296 120.752 120.570 -0.190 0.000 2.110 242 I HA -0.223 3.945 4.170 -0.003 0.000 0.236 242 I C 2.288 178.312 176.117 -0.155 0.000 1.068 242 I CA 0.752 61.955 61.300 -0.162 0.000 1.333 242 I CB -0.216 37.681 38.000 -0.172 0.000 1.054 242 I HN -0.100 nan 8.210 nan 0.000 0.402 243 V N 0.798 120.628 119.914 -0.139 0.000 2.515 243 V HA -0.237 3.881 4.120 -0.003 0.000 0.250 243 V C 2.529 178.551 176.094 -0.120 0.000 1.058 243 V CA 1.754 63.984 62.300 -0.118 0.000 1.064 243 V CB -1.116 30.645 31.823 -0.102 0.000 0.675 243 V HN 0.430 nan 8.190 nan 0.000 0.461 244 R N 0.667 121.087 120.500 -0.134 0.000 2.080 244 R HA -0.164 4.174 4.340 -0.003 0.000 0.236 244 R C 2.250 178.461 176.300 -0.148 0.000 1.137 244 R CA 2.221 58.242 56.100 -0.132 0.000 0.943 244 R CB -0.360 29.857 30.300 -0.138 0.000 0.846 244 R HN 0.482 nan 8.270 nan 0.000 0.431 245 I N 1.103 121.567 120.570 -0.176 0.000 2.439 245 I HA -0.209 3.959 4.170 -0.003 0.000 0.251 245 I C 2.317 178.316 176.117 -0.196 0.000 1.139 245 I CA 0.714 61.901 61.300 -0.189 0.000 1.438 245 I CB -0.402 37.487 38.000 -0.185 0.000 1.085 245 I HN 0.303 nan 8.210 nan 0.000 0.427 246 N N 0.845 119.454 118.700 -0.151 0.000 2.216 246 N HA -0.192 4.546 4.740 -0.003 0.000 0.183 246 N C 1.773 177.217 175.510 -0.110 0.000 1.017 246 N CA 1.293 54.273 53.050 -0.117 0.000 0.861 246 N CB 0.095 38.533 38.487 -0.081 0.000 0.986 246 N HN 0.394 nan 8.380 nan 0.000 0.428 247 E N 0.225 120.360 120.200 -0.108 0.000 2.371 247 E HA 0.033 4.381 4.350 -0.003 0.000 0.194 247 E C 1.240 177.774 176.600 -0.111 0.000 1.012 247 E CA 0.071 56.417 56.400 -0.090 0.000 0.860 247 E CB 0.203 29.858 29.700 -0.075 0.000 0.811 247 E HN 0.188 nan 8.360 nan 0.000 0.502 248 R N -0.103 120.307 120.500 -0.150 0.000 2.346 248 R HA 0.055 4.394 4.340 -0.003 0.000 0.199 248 R C 1.047 177.194 176.300 -0.254 0.000 1.015 248 R CA 0.268 56.263 56.100 -0.175 0.000 1.058 248 R CB 0.228 30.419 30.300 -0.180 0.000 0.921 248 R HN 0.174 nan 8.270 nan 0.000 0.475 249 L N -1.199 119.856 121.223 -0.281 0.000 3.135 249 L HA 0.170 4.508 4.340 -0.003 0.000 0.279 249 L C 1.159 177.972 176.870 -0.096 0.000 1.200 249 L CA 0.112 54.698 54.840 -0.422 0.000 1.016 249 L CB 0.541 41.988 42.059 -1.021 0.000 1.391 249 L HN -0.086 nan 8.230 nan 0.000 0.588 250 K N -0.096 120.277 120.400 -0.045 0.000 2.361 250 K HA 0.081 4.399 4.320 -0.003 0.000 0.194 250 K C 1.304 177.898 176.600 -0.009 0.000 1.032 250 K CA 0.267 56.563 56.287 0.015 0.000 1.048 250 K CB 0.497 33.004 32.500 0.011 0.000 0.842 250 K HN 0.240 nan 8.250 nan 0.000 0.526 251 E N 0.124 120.294 120.200 -0.051 0.000 2.230 251 E HA -0.081 4.267 4.350 -0.003 0.000 0.192 251 E C 1.667 178.243 176.600 -0.040 0.000 0.987 251 E CA 1.194 57.565 56.400 -0.049 0.000 0.841 251 E CB 0.370 30.028 29.700 -0.069 0.000 0.783 251 E HN 0.225 nan 8.360 nan 0.000 0.481 252 S N 0.180 115.849 115.700 -0.052 0.000 2.468 252 S HA 0.044 4.512 4.470 -0.003 0.000 0.226 252 S C 1.967 176.592 174.600 0.042 0.000 1.051 252 S CA -0.163 58.024 58.200 -0.022 0.000 0.943 252 S CB 0.068 63.231 63.200 -0.063 0.000 0.810 252 S HN 0.019 nan 8.310 nan 0.000 0.509 253 I N 3.442 124.064 120.570 0.087 0.000 2.226 253 I HA -0.086 4.082 4.170 -0.003 0.000 0.245 253 I C 0.890 177.053 176.117 0.076 0.000 1.100 253 I CA 1.453 62.837 61.300 0.139 0.000 1.374 253 I CB -0.933 37.208 38.000 0.234 0.000 1.057 253 I HN 0.321 nan 8.210 nan 0.000 0.413 254 D N 0.223 120.653 120.400 0.051 0.000 2.336 254 D HA 0.313 4.951 4.640 -0.003 0.000 0.228 254 D C 0.989 177.301 176.300 0.019 0.000 1.120 254 D CA 0.300 54.319 54.000 0.032 0.000 0.839 254 D CB 0.926 41.741 40.800 0.026 0.000 0.932 254 D HN 0.290 nan 8.370 nan 0.000 0.509 255 A N -0.133 122.699 122.820 0.019 0.000 2.363 255 A HA 0.576 4.894 4.320 -0.003 0.000 0.180 255 A C 0.675 178.267 177.584 0.014 0.000 1.219 255 A CA 0.057 52.100 52.037 0.011 0.000 1.864 255 A CB -0.131 18.870 19.000 0.002 0.000 2.313 255 A HN 0.067 nan 8.150 nan 0.000 0.894 256 G N 0.829 109.635 108.800 0.009 0.000 2.696 256 G HA2 0.571 4.529 3.960 -0.003 0.000 0.329 256 G HA3 0.571 4.529 3.960 -0.003 0.000 0.329 256 G C -0.112 174.799 174.900 0.018 0.000 0.973 256 G CA 0.659 45.766 45.100 0.011 0.000 1.257 256 G HN 1.254 nan 8.290 nan 0.000 0.456 257 A N 4.407 127.245 122.820 0.030 0.000 2.478 257 A HA 0.640 4.958 4.320 -0.003 0.000 0.327 257 A C -2.138 175.475 177.584 0.048 0.000 1.431 257 A CA -1.323 50.743 52.037 0.049 0.000 1.014 257 A CB 0.474 19.518 19.000 0.072 0.000 1.143 257 A HN 0.410 nan 8.150 nan 0.000 0.532 258 P HA 0.169 nan 4.420 nan 0.000 0.256 258 P C 0.241 177.577 177.300 0.060 0.000 1.689 258 P CA -0.232 62.892 63.100 0.040 0.000 1.124 258 P CB 0.393 32.110 31.700 0.027 0.000 1.766 259 Q N 1.580 121.420 119.800 0.067 0.000 2.362 259 Q HA 0.082 4.420 4.340 -0.003 0.000 0.215 259 Q C 0.168 176.211 176.000 0.072 0.000 0.944 259 Q CA 0.476 56.332 55.803 0.089 0.000 0.964 259 Q CB -0.314 28.468 28.738 0.074 0.000 0.998 259 Q HN 0.406 nan 8.270 nan 0.000 0.488 260 L N -0.825 120.434 121.223 0.061 0.000 2.749 260 L HA 0.266 4.604 4.340 -0.003 0.000 0.242 260 L C 1.302 178.206 176.870 0.056 0.000 1.103 260 L CA 0.118 54.990 54.840 0.053 0.000 0.906 260 L CB 0.585 42.666 42.059 0.036 0.000 1.228 260 L HN 0.280 nan 8.230 nan 0.000 0.517 261 I N -1.418 119.185 120.570 0.055 0.000 4.139 261 I HA 0.041 4.209 4.170 -0.003 0.000 0.335 261 I C 1.886 178.032 176.117 0.048 0.000 1.327 261 I CA 0.283 61.610 61.300 0.045 0.000 1.112 261 I CB 0.649 38.664 38.000 0.026 0.000 1.058 261 I HN 0.059 nan 8.210 nan 0.000 0.396 262 I N 1.504 122.123 120.570 0.082 0.000 2.830 262 I HA -0.137 4.031 4.170 -0.003 0.000 0.263 262 I C 1.561 177.785 176.117 0.177 0.000 1.230 262 I CA 1.250 62.608 61.300 0.096 0.000 1.480 262 I CB 0.225 38.352 38.000 0.210 0.000 1.095 262 I HN 0.257 nan 8.210 nan 0.000 0.455 263 E N 0.309 120.636 120.200 0.212 0.000 2.512 263 E HA -0.134 4.215 4.350 -0.003 0.000 0.195 263 E C 0.637 177.323 176.600 0.144 0.000 1.083 263 E CA 0.265 56.812 56.400 0.245 0.000 0.873 263 E CB 0.109 29.910 29.700 0.169 0.000 0.897 263 E HN 0.472 nan 8.360 nan 0.000 0.514 264 D N -0.340 120.108 120.400 0.081 0.000 2.348 264 D HA 0.025 4.663 4.640 -0.003 0.000 0.211 264 D C 1.366 177.673 176.300 0.012 0.000 0.998 264 D CA 0.511 54.548 54.000 0.062 0.000 0.873 264 D CB 0.397 41.223 40.800 0.042 0.000 0.925 264 D HN 0.146 nan 8.370 nan 0.000 0.524 265 L N -1.526 119.640 121.223 -0.095 0.000 2.362 265 L HA 0.141 4.479 4.340 -0.003 0.000 0.204 265 L C 1.434 178.153 176.870 -0.251 0.000 1.060 265 L CA 0.188 54.885 54.840 -0.237 0.000 0.827 265 L CB -0.023 41.775 42.059 -0.435 0.000 1.027 265 L HN 0.110 nan 8.230 nan 0.000 0.474 266 W N 0.786 122.058 121.300 -0.047 0.000 2.425 266 W HA -0.121 4.538 4.660 -0.003 0.000 0.277 266 W C 1.926 178.366 176.519 -0.132 0.000 1.231 266 W CA 0.192 57.493 57.345 -0.074 0.000 1.248 266 W CB -0.233 29.191 29.460 -0.061 0.000 1.117 266 W HN 0.132 nan 8.180 nan 0.000 0.568 267 D N -0.037 120.386 120.400 0.038 0.000 2.183 267 D HA -0.083 4.555 4.640 -0.003 0.000 0.203 267 D C 2.090 178.101 176.300 -0.481 0.000 0.969 267 D CA 0.988 54.833 54.000 -0.258 0.000 0.842 267 D CB -0.437 40.283 40.800 -0.134 0.000 0.957 267 D HN 0.124 nan 8.370 nan 0.000 0.484 268 L N 0.377 121.532 121.223 -0.113 0.000 2.622 268 L HA 0.036 4.374 4.340 -0.003 0.000 0.233 268 L C 1.707 178.614 176.870 0.061 0.000 1.156 268 L CA 0.233 55.115 54.840 0.070 0.000 0.866 268 L CB 0.028 42.166 42.059 0.131 0.000 0.980 268 L HN 0.102 nan 8.230 nan 0.000 0.448 269 L N -1.262 119.939 121.223 -0.037 0.000 2.446 269 L HA -0.068 4.270 4.340 -0.003 0.000 0.219 269 L C 1.967 178.817 176.870 -0.033 0.000 1.116 269 L CA 0.536 55.372 54.840 -0.006 0.000 0.844 269 L CB 0.052 42.121 42.059 0.017 0.000 0.970 269 L HN 0.319 nan 8.230 nan 0.000 0.457 270 Q N -1.249 118.451 119.800 -0.167 0.000 2.392 270 Q HA 0.010 4.348 4.340 -0.003 0.000 0.203 270 Q C 0.592 176.520 176.000 -0.119 0.000 0.917 270 Q CA 0.464 56.156 55.803 -0.185 0.000 0.939 270 Q CB 0.490 29.054 28.738 -0.290 0.000 1.063 270 Q HN 0.562 nan 8.270 nan 0.000 0.516 271 Y N -2.105 118.222 120.300 0.045 0.000 2.584 271 Y HA 0.216 4.764 4.550 -0.003 0.000 0.254 271 Y C 1.272 177.054 175.900 -0.196 0.000 1.177 271 Y CA -0.329 57.742 58.100 -0.047 0.000 1.216 271 Y CB 0.733 39.163 38.460 -0.051 0.000 1.172 271 Y HN 0.185 nan 8.280 nan 0.000 0.529 272 H N -2.492 116.629 119.070 0.084 0.000 2.627 272 H HA 0.111 4.665 4.556 -0.003 0.000 0.211 272 H C 1.980 177.281 175.328 -0.046 0.000 0.873 272 H CA 0.579 56.647 56.048 0.033 0.000 0.969 272 H CB 0.328 30.100 29.762 0.017 0.000 1.328 272 H HN 0.099 nan 8.280 nan 0.000 0.423 273 V N 1.716 121.626 119.914 -0.007 0.000 2.358 273 V HA -0.164 3.954 4.120 -0.003 0.000 0.246 273 V C 2.735 178.582 176.094 -0.411 0.000 1.047 273 V CA 1.819 63.975 62.300 -0.241 0.000 1.035 273 V CB -0.794 30.907 31.823 -0.203 0.000 0.658 273 V HN 0.413 nan 8.190 nan 0.000 0.452 274 A N -0.800 121.935 122.820 -0.141 0.000 1.972 274 A HA -0.217 4.101 4.320 -0.003 0.000 0.219 274 A C 2.384 179.973 177.584 0.009 0.000 1.169 274 A CA 2.399 54.432 52.037 -0.006 0.000 0.635 274 A CB -0.834 18.227 19.000 0.103 0.000 0.810 274 A HN 0.482 nan 8.150 nan 0.000 0.446 275 T N -1.751 112.799 114.554 -0.006 0.000 2.777 275 T HA -0.150 4.198 4.350 -0.003 0.000 0.266 275 T C 1.716 176.425 174.700 0.015 0.000 1.040 275 T CA 1.564 63.671 62.100 0.011 0.000 1.141 275 T CB -0.401 68.451 68.868 -0.027 0.000 0.868 275 T HN 0.623 nan 8.240 nan 0.000 0.444 276 Y N 0.837 121.025 120.300 -0.187 0.000 2.384 276 Y HA -0.146 4.402 4.550 -0.003 0.000 0.289 276 Y C 1.301 177.120 175.900 -0.135 0.000 1.152 276 Y CA 1.030 59.005 58.100 -0.209 0.000 1.258 276 Y CB -0.282 37.985 38.460 -0.323 0.000 0.979 276 Y HN 0.163 nan 8.280 nan 0.000 0.549 277 F N -0.407 119.562 119.950 0.031 0.000 2.204 277 F HA 0.129 4.654 4.527 -0.003 0.000 0.276 277 F C 1.062 176.845 175.800 -0.027 0.000 1.085 277 F CA 0.230 58.202 58.000 -0.048 0.000 1.160 277 F CB -0.946 38.038 39.000 -0.027 0.000 1.091 277 F HN -0.222 nan 8.300 nan 0.000 0.522 278 D N -0.351 120.176 120.400 0.212 0.000 2.198 278 D HA 0.181 4.820 4.640 -0.003 0.000 0.247 278 D C 0.042 176.385 176.300 0.071 0.000 1.010 278 D CA -0.063 54.009 54.000 0.121 0.000 0.880 278 D CB 1.585 42.461 40.800 0.126 0.000 1.209 278 D HN -0.079 nan 8.370 nan 0.000 0.451 279 N N 0.376 119.105 118.700 0.048 0.000 2.220 279 N HA -0.020 4.718 4.740 -0.003 0.000 0.195 279 N C 0.264 175.791 175.510 0.028 0.000 1.123 279 N CA 0.145 53.214 53.050 0.030 0.000 0.874 279 N CB 0.557 39.056 38.487 0.020 0.000 0.995 279 N HN 0.291 nan 8.380 nan 0.000 0.498 280 E N 0.240 120.462 120.200 0.037 0.000 2.437 280 E HA 0.113 4.461 4.350 -0.003 0.000 0.189 280 E C 0.094 176.714 176.600 0.034 0.000 1.054 280 E CA -0.217 56.202 56.400 0.031 0.000 0.874 280 E CB 0.361 30.081 29.700 0.033 0.000 1.011 280 E HN 0.421 nan 8.360 nan 0.000 0.474 281 I N 3.710 124.305 120.570 0.043 0.000 2.919 281 I HA -0.146 4.022 4.170 -0.003 0.000 0.299 281 I C -0.995 175.143 176.117 0.035 0.000 1.221 281 I CA -0.629 60.702 61.300 0.051 0.000 1.424 281 I CB 0.066 38.104 38.000 0.063 0.000 1.358 281 I HN -0.094 nan 8.210 nan 0.000 0.551 282 P HA -0.099 nan 4.420 nan 0.000 0.214 282 P C 0.942 178.252 177.300 0.016 0.000 1.163 282 P CA 0.813 63.927 63.100 0.024 0.000 0.883 282 P CB -0.012 31.704 31.700 0.026 0.000 0.788 283 G N -0.384 108.429 108.800 0.021 0.000 2.647 283 G HA2 -0.008 3.950 3.960 -0.003 0.000 0.271 283 G HA3 -0.008 3.950 3.960 -0.003 0.000 0.271 283 G C 1.059 175.954 174.900 -0.009 0.000 1.300 283 G CA -0.505 44.600 45.100 0.007 0.000 0.997 283 G HN 0.153 nan 8.290 nan 0.000 0.533 284 L N 0.563 121.770 121.223 -0.026 0.000 2.189 284 L HA -0.031 4.307 4.340 -0.003 0.000 0.214 284 L C -0.706 176.131 176.870 -0.055 0.000 1.097 284 L CA 0.430 55.245 54.840 -0.042 0.000 0.764 284 L CB -1.212 40.814 42.059 -0.055 0.000 0.900 284 L HN 0.292 nan 8.230 nan 0.000 0.436 285 P HA -0.029 nan 4.420 nan 0.000 0.252 285 P C -2.342 174.923 177.300 -0.058 0.000 1.147 285 P CA -0.058 62.993 63.100 -0.082 0.000 0.779 285 P CB -0.224 31.451 31.700 -0.041 0.000 0.733 286 P HA 0.570 nan 4.420 nan 0.000 0.296 286 P C -1.383 175.880 177.300 -0.061 0.000 1.297 286 P CA -0.888 62.182 63.100 -0.051 0.000 0.947 286 P CB 1.749 33.421 31.700 -0.046 0.000 1.366 287 S N -1.832 113.849 115.700 -0.033 0.000 2.546 287 S HA 0.487 4.956 4.470 -0.003 0.000 0.303 287 S C -0.930 173.688 174.600 0.031 0.000 1.067 287 S CA -0.970 57.219 58.200 -0.018 0.000 0.944 287 S CB 0.682 63.853 63.200 -0.048 0.000 1.155 287 S HN 0.386 nan 8.310 nan 0.000 0.449 288 K N 1.341 121.766 120.400 0.043 0.000 2.279 288 K HA 0.659 4.978 4.320 -0.003 0.000 0.238 288 K C -0.795 175.886 176.600 0.135 0.000 1.084 288 K CA -1.035 55.294 56.287 0.070 0.000 0.885 288 K CB 1.266 33.783 32.500 0.029 0.000 1.319 288 K HN 0.720 nan 8.250 nan 0.000 0.494 289 H N -0.335 118.762 119.070 0.044 0.000 2.941 289 H HA 0.130 4.684 4.556 -0.003 0.000 0.344 289 H C 0.511 175.869 175.328 0.050 0.000 1.235 289 H CA -0.468 55.626 56.048 0.077 0.000 1.149 289 H CB 1.803 31.649 29.762 0.140 0.000 1.885 289 H HN 0.506 nan 8.280 nan 0.000 0.558 290 R N -0.185 120.404 120.500 0.148 0.000 2.189 290 R HA -0.202 4.136 4.340 -0.003 0.000 0.252 290 R C 1.907 178.256 176.300 0.080 0.000 1.134 290 R CA 2.271 58.431 56.100 0.099 0.000 0.954 290 R CB -1.301 29.087 30.300 0.148 0.000 0.890 290 R HN 0.270 nan 8.270 nan 0.000 0.443 291 S N -0.765 114.994 115.700 0.099 0.000 2.465 291 S HA -0.003 4.465 4.470 -0.003 0.000 0.241 291 S C 1.503 176.123 174.600 0.034 0.000 1.000 291 S CA 1.450 59.682 58.200 0.053 0.000 0.964 291 S CB -0.707 62.514 63.200 0.035 0.000 0.763 291 S HN 0.876 nan 8.310 nan 0.000 0.512 292 G N 0.284 109.108 108.800 0.039 0.000 2.258 292 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.233 292 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.233 292 G C 0.103 175.015 174.900 0.021 0.000 1.006 292 G CA -0.036 45.077 45.100 0.022 0.000 0.620 292 G HN 0.517 nan 8.290 nan 0.000 0.511 293 R N 1.989 122.502 120.500 0.022 0.000 2.296 293 R HA 0.467 4.806 4.340 -0.003 0.000 0.323 293 R C -2.403 173.908 176.300 0.019 0.000 1.067 293 R CA -1.302 54.804 56.100 0.010 0.000 0.946 293 R CB 0.424 30.721 30.300 -0.006 0.000 0.991 293 R HN 0.169 nan 8.270 nan 0.000 0.448 294 P HA -0.079 nan 4.420 nan 0.000 0.261 294 P C -0.343 176.964 177.300 0.013 0.000 1.183 294 P CA 0.197 63.307 63.100 0.017 0.000 0.761 294 P CB 0.417 32.121 31.700 0.007 0.000 0.785 295 L N 3.851 125.091 121.223 0.027 0.000 2.529 295 L HA -0.031 4.307 4.340 -0.003 0.000 0.287 295 L C 1.146 178.012 176.870 -0.007 0.000 1.241 295 L CA 0.470 55.315 54.840 0.010 0.000 0.857 295 L CB -0.010 42.078 42.059 0.049 0.000 1.113 295 L HN 0.266 nan 8.230 nan 0.000 0.504 296 R N 0.894 121.376 120.500 -0.030 0.000 3.436 296 R HA 0.181 4.519 4.340 -0.003 0.000 0.247 296 R C -0.007 176.275 176.300 -0.030 0.000 1.434 296 R CA -0.301 55.782 56.100 -0.028 0.000 1.543 296 R CB 0.117 30.393 30.300 -0.040 0.000 1.289 296 R HN 0.659 nan 8.270 nan 0.000 0.664 297 T N -2.533 112.008 114.554 -0.021 0.000 2.849 297 T HA 0.146 4.495 4.350 -0.003 0.000 0.284 297 T C 1.548 176.211 174.700 -0.062 0.000 1.004 297 T CA -0.820 61.252 62.100 -0.047 0.000 1.021 297 T CB 0.924 69.775 68.868 -0.029 0.000 1.013 297 T HN 0.405 nan 8.240 nan 0.000 0.527 298 L N 1.213 122.350 121.223 -0.144 0.000 2.095 298 L HA -0.294 4.045 4.340 -0.003 0.000 0.229 298 L C 2.844 179.710 176.870 -0.007 0.000 1.097 298 L CA 2.530 57.303 54.840 -0.113 0.000 0.813 298 L CB -0.963 40.979 42.059 -0.195 0.000 0.907 298 L HN 0.992 nan 8.230 nan 0.000 0.445 299 A N -1.584 121.258 122.820 0.036 0.000 1.930 299 A HA -0.226 4.092 4.320 -0.003 0.000 0.215 299 A C 2.046 179.662 177.584 0.054 0.000 1.176 299 A CA 1.278 53.357 52.037 0.070 0.000 0.632 299 A CB -0.495 18.566 19.000 0.103 0.000 0.819 299 A HN 0.570 nan 8.150 nan 0.000 0.445 300 Q N 0.167 119.988 119.800 0.034 0.000 2.181 300 Q HA -0.118 4.220 4.340 -0.003 0.000 0.205 300 Q C 1.081 177.094 176.000 0.022 0.000 0.980 300 Q CA 1.069 56.888 55.803 0.026 0.000 0.862 300 Q CB -0.204 28.542 28.738 0.013 0.000 0.905 300 Q HN 0.364 nan 8.270 nan 0.000 0.429 301 R N 0.166 120.673 120.500 0.012 0.000 2.490 301 R HA 0.234 4.572 4.340 -0.003 0.000 0.278 301 R C 0.482 176.799 176.300 0.030 0.000 1.069 301 R CA 0.265 56.369 56.100 0.007 0.000 1.080 301 R CB 0.294 30.585 30.300 -0.015 0.000 1.030 301 R HN 0.575 nan 8.270 nan 0.000 0.491 302 L N -0.246 120.993 121.223 0.027 0.000 4.613 302 L HA -0.251 4.087 4.340 -0.003 0.000 0.409 302 L C 0.287 177.268 176.870 0.185 0.000 1.100 302 L CA 1.343 56.222 54.840 0.066 0.000 1.029 302 L CB -1.324 40.759 42.059 0.040 0.000 2.137 302 L HN 0.565 nan 8.230 nan 0.000 0.713 303 K N 0.736 121.209 120.400 0.122 0.000 2.025 303 K HA 0.480 4.799 4.320 -0.003 0.000 0.211 303 K C 1.242 177.909 176.600 0.112 0.000 1.029 303 K CA 1.393 57.747 56.287 0.112 0.000 0.948 303 K CB -0.260 32.281 32.500 0.068 0.000 0.768 303 K HN 0.559 nan 8.250 nan 0.000 0.446 304 G N -0.275 108.575 108.800 0.084 0.000 3.356 304 G HA2 0.131 4.089 3.960 -0.003 0.000 0.178 304 G HA3 0.131 4.089 3.960 -0.003 0.000 0.178 304 G C 0.677 175.620 174.900 0.070 0.000 1.130 304 G CA -0.169 44.974 45.100 0.073 0.000 0.800 304 G HN 0.134 nan 8.290 nan 0.000 0.669 305 K N -0.380 120.052 120.400 0.054 0.000 2.097 305 K HA -0.190 4.128 4.320 -0.003 0.000 0.214 305 K C 1.769 178.394 176.600 0.043 0.000 1.052 305 K CA 2.246 58.561 56.287 0.047 0.000 0.932 305 K CB -0.040 32.480 32.500 0.034 0.000 0.716 305 K HN 0.434 nan 8.250 nan 0.000 0.455 306 E N -1.144 119.077 120.200 0.036 0.000 2.603 306 E HA 0.109 4.457 4.350 -0.003 0.000 0.211 306 E C 0.595 177.210 176.600 0.025 0.000 0.995 306 E CA -0.158 56.257 56.400 0.025 0.000 0.990 306 E CB 0.793 30.501 29.700 0.014 0.000 1.036 306 E HN 0.410 nan 8.360 nan 0.000 0.475 307 G N 0.686 109.513 108.800 0.045 0.000 2.355 307 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.175 307 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.175 307 G C 0.872 175.781 174.900 0.014 0.000 1.624 307 G CA 0.214 45.345 45.100 0.051 0.000 1.021 307 G HN 0.244 nan 8.290 nan 0.000 0.465 308 R N -2.139 118.355 120.500 -0.010 0.000 2.517 308 R HA 0.309 4.648 4.340 -0.003 0.000 0.265 308 R C 1.787 177.953 176.300 -0.225 0.000 0.921 308 R CA -0.095 55.917 56.100 -0.145 0.000 1.054 308 R CB 0.310 30.457 30.300 -0.256 0.000 1.340 308 R HN 0.445 nan 8.270 nan 0.000 0.551 309 F N 0.405 120.365 119.950 0.017 0.000 2.222 309 F HA 0.214 4.739 4.527 -0.003 0.000 0.285 309 F C 2.020 177.827 175.800 0.013 0.000 1.068 309 F CA 0.623 58.632 58.000 0.016 0.000 1.265 309 F CB 0.086 39.096 39.000 0.016 0.000 1.087 309 F HN -0.201 nan 8.300 nan 0.000 0.511 310 R N 0.204 120.826 120.500 0.204 0.000 2.316 310 R HA 0.028 4.366 4.340 -0.003 0.000 0.202 310 R C 2.017 178.358 176.300 0.068 0.000 1.029 310 R CA 0.801 56.968 56.100 0.111 0.000 1.018 310 R CB -0.562 29.793 30.300 0.091 0.000 0.888 310 R HN 0.392 nan 8.270 nan 0.000 0.471 311 G N 0.625 109.457 108.800 0.052 0.000 2.570 311 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.209 311 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.209 311 G C 1.096 175.997 174.900 0.001 0.000 1.168 311 G CA 0.049 45.160 45.100 0.019 0.000 0.831 311 G HN 0.209 nan 8.290 nan 0.000 0.564 312 N N -0.780 117.907 118.700 -0.021 0.000 2.211 312 N HA 0.146 4.884 4.740 -0.003 0.000 0.216 312 N C 1.397 176.887 175.510 -0.034 0.000 1.240 312 N CA -0.140 52.891 53.050 -0.032 0.000 0.895 312 N CB 0.680 39.134 38.487 -0.055 0.000 1.102 312 N HN 0.090 nan 8.380 nan 0.000 0.498 313 L N 0.697 121.897 121.223 -0.039 0.000 2.187 313 L HA 0.245 4.583 4.340 -0.003 0.000 0.197 313 L C 2.043 178.938 176.870 0.042 0.000 1.090 313 L CA 1.482 56.314 54.840 -0.013 0.000 0.781 313 L CB -1.018 41.013 42.059 -0.046 0.000 0.956 313 L HN -0.029 nan 8.230 nan 0.000 0.463 314 S N -1.231 114.517 115.700 0.080 0.000 2.562 314 S HA 0.296 4.765 4.470 -0.003 0.000 0.221 314 S C 0.625 175.250 174.600 0.042 0.000 0.975 314 S CA 0.428 58.670 58.200 0.070 0.000 0.918 314 S CB -0.265 62.991 63.200 0.092 0.000 0.772 314 S HN 0.462 nan 8.310 nan 0.000 0.531 315 G N 0.620 109.441 108.800 0.035 0.000 2.746 315 G HA2 0.612 4.571 3.960 -0.003 0.000 0.297 315 G HA3 0.612 4.571 3.960 -0.003 0.000 0.297 315 G C -1.786 173.125 174.900 0.018 0.000 1.426 315 G CA -0.700 44.415 45.100 0.025 0.000 0.989 315 G HN 0.196 nan 8.290 nan 0.000 0.520 316 K N 1.334 121.746 120.400 0.020 0.000 2.502 316 K HA 0.421 4.739 4.320 -0.003 0.000 0.257 316 K C -0.349 176.268 176.600 0.028 0.000 0.938 316 K CA -1.035 55.263 56.287 0.018 0.000 0.819 316 K CB 2.982 35.492 32.500 0.017 0.000 1.333 316 K HN 0.550 nan 8.250 nan 0.000 0.434 317 R N 0.742 121.254 120.500 0.021 0.000 2.694 317 R HA 0.274 4.612 4.340 -0.003 0.000 0.268 317 R C 0.196 176.518 176.300 0.037 0.000 1.061 317 R CA -0.562 55.553 56.100 0.025 0.000 1.133 317 R CB 0.217 30.520 30.300 0.006 0.000 1.020 317 R HN 0.433 nan 8.270 nan 0.000 0.475 318 V N -1.760 118.187 119.914 0.055 0.000 2.735 318 V HA 0.306 4.425 4.120 -0.003 0.000 0.310 318 V C -0.431 175.696 176.094 0.056 0.000 1.061 318 V CA -1.408 60.940 62.300 0.081 0.000 0.913 318 V CB 2.100 34.020 31.823 0.162 0.000 1.005 318 V HN 0.516 nan 8.190 nan 0.000 0.428 319 D N 2.180 122.615 120.400 0.059 0.000 2.472 319 D HA 0.314 4.952 4.640 -0.003 0.000 0.237 319 D C 0.477 176.867 176.300 0.150 0.000 1.141 319 D CA 0.911 54.907 54.000 -0.005 0.000 0.875 319 D CB 0.234 41.037 40.800 0.004 0.000 1.192 319 D HN 0.786 nan 8.370 nan 0.000 0.450 320 F N -1.151 118.782 119.950 -0.029 0.000 2.656 320 F HA -0.306 4.220 4.527 -0.003 0.000 0.381 320 F C 1.290 177.052 175.800 -0.064 0.000 0.603 320 F CA 0.622 58.604 58.000 -0.030 0.000 1.335 320 F CB -1.609 37.388 39.000 -0.006 0.000 1.836 320 F HN 0.282 nan 8.300 nan 0.000 0.290 321 S N 0.188 115.891 115.700 0.006 0.000 2.563 321 S HA 0.458 4.926 4.470 -0.003 0.000 0.269 321 S C 0.308 174.837 174.600 -0.118 0.000 1.364 321 S CA 0.876 58.964 58.200 -0.187 0.000 1.010 321 S CB 1.181 64.280 63.200 -0.168 0.000 0.877 321 S HN 0.490 nan 8.310 nan 0.000 0.549 322 S N 1.374 116.984 115.700 -0.151 0.000 2.602 322 S HA 0.386 4.854 4.470 -0.003 0.000 0.301 322 S C -1.494 173.172 174.600 0.110 0.000 1.091 322 S CA -0.719 57.488 58.200 0.012 0.000 0.895 322 S CB 0.882 64.160 63.200 0.130 0.000 1.090 322 S HN 0.847 nan 8.310 nan 0.000 0.449 323 R N 2.521 123.097 120.500 0.127 0.000 2.628 323 R HA 0.811 5.149 4.340 -0.003 0.000 0.288 323 R C -1.302 175.036 176.300 0.063 0.000 0.980 323 R CA -0.265 55.911 56.100 0.128 0.000 0.891 323 R CB 1.862 32.164 30.300 0.002 0.000 1.188 323 R HN 0.739 nan 8.270 nan 0.000 0.450 324 T N 1.176 115.771 114.554 0.069 0.000 2.693 324 T HA 0.201 4.549 4.350 -0.003 0.000 0.304 324 T C -0.525 174.155 174.700 -0.033 0.000 1.471 324 T CA -0.613 61.401 62.100 -0.144 0.000 0.993 324 T CB 1.120 69.636 68.868 -0.587 0.000 1.554 324 T HN 0.473 nan 8.240 nan 0.000 0.496 325 V N 0.607 120.480 119.914 -0.067 0.000 3.003 325 V HA 0.776 4.894 4.120 -0.003 0.000 0.305 325 V C -0.041 176.098 176.094 0.075 0.000 1.078 325 V CA -0.634 61.672 62.300 0.010 0.000 1.083 325 V CB 0.156 31.977 31.823 -0.004 0.000 1.039 325 V HN 0.882 nan 8.190 nan 0.000 0.481 326 I N 1.245 121.916 120.570 0.169 0.000 2.474 326 I HA 0.795 4.964 4.170 -0.003 0.000 0.294 326 I C -0.135 176.175 176.117 0.322 0.000 1.005 326 I CA -0.301 61.178 61.300 0.298 0.000 1.113 326 I CB 2.028 40.235 38.000 0.345 0.000 1.289 326 I HN 0.579 nan 8.210 nan 0.000 0.436 327 S N 5.576 121.367 115.700 0.151 0.000 2.503 327 S HA 0.589 5.057 4.470 -0.003 0.000 0.301 327 S C -2.573 171.686 174.600 -0.568 0.000 1.087 327 S CA -1.218 56.865 58.200 -0.194 0.000 1.042 327 S CB 1.706 64.832 63.200 -0.123 0.000 1.043 327 S HN 0.532 nan 8.310 nan 0.000 0.489 328 P HA 0.246 nan 4.420 nan 0.000 0.268 328 P C -1.030 176.073 177.300 -0.328 0.000 1.204 328 P CA 0.052 62.596 63.100 -0.927 0.000 0.768 328 P CB 0.356 31.575 31.700 -0.802 0.000 0.842 329 D N 3.669 123.990 120.400 -0.132 0.000 2.375 329 D HA 0.178 4.816 4.640 -0.003 0.000 0.241 329 D C -2.133 174.181 176.300 0.023 0.000 1.361 329 D CA -1.673 52.297 54.000 -0.049 0.000 0.995 329 D CB 1.815 42.593 40.800 -0.036 0.000 1.312 329 D HN -0.005 nan 8.370 nan 0.000 0.576 330 P HA -0.057 nan 4.420 nan 0.000 0.213 330 P C 0.034 177.388 177.300 0.091 0.000 1.170 330 P CA 0.676 63.850 63.100 0.124 0.000 0.889 330 P CB 0.249 32.019 31.700 0.116 0.000 0.782 331 N N 1.846 120.579 118.700 0.055 0.000 2.492 331 N HA 0.154 4.892 4.740 -0.003 0.000 0.262 331 N C 0.271 175.794 175.510 0.021 0.000 1.202 331 N CA 0.453 53.523 53.050 0.033 0.000 0.926 331 N CB 0.055 38.555 38.487 0.023 0.000 1.078 331 N HN 0.098 nan 8.380 nan 0.000 0.454 332 I N -0.471 120.109 120.570 0.017 0.000 6.596 332 I HA -0.217 3.951 4.170 -0.003 0.000 0.310 332 I C -0.120 176.006 176.117 0.014 0.000 1.828 332 I CA -0.287 61.022 61.300 0.015 0.000 2.037 332 I CB -0.476 37.530 38.000 0.011 0.000 3.514 332 I HN 0.644 nan 8.210 nan 0.000 0.169 333 S N 6.361 122.067 115.700 0.011 0.000 2.576 333 S HA 0.354 4.822 4.470 -0.003 0.000 0.276 333 S C 1.608 176.208 174.600 -0.000 0.000 1.339 333 S CA -0.496 57.706 58.200 0.003 0.000 1.039 333 S CB 0.764 63.972 63.200 0.013 0.000 0.902 333 S HN 0.461 nan 8.310 nan 0.000 0.516 334 I N 2.911 123.468 120.570 -0.021 0.000 2.141 334 I HA -0.272 3.896 4.170 -0.003 0.000 0.243 334 I C 1.997 178.079 176.117 -0.058 0.000 1.035 334 I CA 1.952 63.230 61.300 -0.036 0.000 1.302 334 I CB -1.540 36.437 38.000 -0.038 0.000 1.006 334 I HN 0.723 nan 8.210 nan 0.000 0.413 335 D N 0.514 120.886 120.400 -0.047 0.000 2.077 335 D HA -0.082 4.556 4.640 -0.003 0.000 0.196 335 D C 0.956 177.209 176.300 -0.079 0.000 0.986 335 D CA 0.624 54.555 54.000 -0.115 0.000 0.829 335 D CB -0.286 40.506 40.800 -0.013 0.000 0.983 335 D HN 0.461 nan 8.370 nan 0.000 0.453 336 E N 0.157 120.363 120.200 0.010 0.000 2.459 336 E HA 0.120 4.468 4.350 -0.003 0.000 0.264 336 E C -0.492 176.143 176.600 0.058 0.000 1.055 336 E CA 0.086 56.509 56.400 0.038 0.000 0.957 336 E CB 1.214 30.927 29.700 0.022 0.000 0.952 336 E HN -0.130 nan 8.360 nan 0.000 0.448 337 V N 1.274 121.156 119.914 -0.054 0.000 2.604 337 V HA 0.396 4.514 4.120 -0.003 0.000 0.305 337 V C 0.214 176.241 176.094 -0.111 0.000 1.043 337 V CA -0.502 61.632 62.300 -0.276 0.000 0.888 337 V CB 2.017 33.463 31.823 -0.628 0.000 0.995 337 V HN 0.765 nan 8.190 nan 0.000 0.429 338 G N 4.087 112.845 108.800 -0.069 0.000 2.356 338 G HA2 0.482 4.440 3.960 -0.003 0.000 0.300 338 G HA3 0.482 4.440 3.960 -0.003 0.000 0.300 338 G C -0.716 174.257 174.900 0.122 0.000 1.107 338 G CA -0.090 45.019 45.100 0.016 0.000 0.960 338 G HN 0.508 nan 8.290 nan 0.000 0.418 339 V N 5.633 125.607 119.914 0.099 0.000 2.435 339 V HA 0.325 4.443 4.120 -0.003 0.000 0.290 339 V C -1.987 174.128 176.094 0.034 0.000 1.030 339 V CA -1.766 60.645 62.300 0.185 0.000 0.881 339 V CB 2.537 34.468 31.823 0.180 0.000 0.983 339 V HN 0.529 nan 8.190 nan 0.000 0.445 340 P HA 0.078 nan 4.420 nan 0.000 0.268 340 P C 0.773 178.015 177.300 -0.096 0.000 1.204 340 P CA 0.156 63.201 63.100 -0.092 0.000 0.768 340 P CB 0.584 32.194 31.700 -0.149 0.000 0.842 341 E N 3.234 123.339 120.200 -0.159 0.000 2.219 341 E HA -0.213 4.136 4.350 -0.003 0.000 0.198 341 E C 1.170 177.733 176.600 -0.062 0.000 0.998 341 E CA 1.219 57.497 56.400 -0.204 0.000 0.818 341 E CB -0.057 29.491 29.700 -0.252 0.000 0.741 341 E HN 0.260 nan 8.360 nan 0.000 0.477 342 I N 1.288 121.832 120.570 -0.043 0.000 2.133 342 I HA -0.266 3.902 4.170 -0.003 0.000 0.238 342 I C 2.444 178.567 176.117 0.011 0.000 1.074 342 I CA 0.867 62.163 61.300 -0.005 0.000 1.342 342 I CB -1.466 36.516 38.000 -0.031 0.000 1.053 342 I HN 0.190 nan 8.210 nan 0.000 0.404 343 I N 1.652 122.219 120.570 -0.004 0.000 2.300 343 I HA -0.273 3.896 4.170 -0.003 0.000 0.252 343 I C 2.646 178.812 176.117 0.081 0.000 1.119 343 I CA 1.696 63.023 61.300 0.044 0.000 1.384 343 I CB -1.444 36.608 38.000 0.087 0.000 1.062 343 I HN 0.197 nan 8.210 nan 0.000 0.426 344 A N 0.333 123.196 122.820 0.073 0.000 2.016 344 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 344 A C 2.361 180.047 177.584 0.170 0.000 1.162 344 A CA 0.825 52.936 52.037 0.124 0.000 0.662 344 A CB -0.183 18.867 19.000 0.083 0.000 0.812 344 A HN 0.344 nan 8.150 nan 0.000 0.450 345 K N -0.605 119.882 120.400 0.145 0.000 2.044 345 K HA -0.041 4.277 4.320 -0.003 0.000 0.204 345 K C 1.913 178.417 176.600 -0.160 0.000 1.045 345 K CA 1.618 57.928 56.287 0.039 0.000 0.951 345 K CB -0.378 32.259 32.500 0.229 0.000 0.738 345 K HN 0.474 nan 8.250 nan 0.000 0.443 346 T N 1.693 116.221 114.554 -0.043 0.000 2.929 346 T HA -0.029 4.320 4.350 -0.003 0.000 0.271 346 T C 0.961 175.636 174.700 -0.042 0.000 1.085 346 T CA 0.741 62.808 62.100 -0.055 0.000 1.125 346 T CB -0.117 68.731 68.868 -0.033 0.000 0.874 346 T HN -0.004 nan 8.240 nan 0.000 0.494 347 L N 2.008 123.241 121.223 0.017 0.000 2.325 347 L HA 0.496 4.834 4.340 -0.003 0.000 0.279 347 L C 0.625 177.571 176.870 0.127 0.000 1.054 347 L CA -0.787 54.135 54.840 0.137 0.000 0.804 347 L CB 1.466 43.634 42.059 0.182 0.000 1.200 347 L HN 0.135 nan 8.230 nan 0.000 0.436 348 T N -0.231 114.501 114.554 0.297 0.000 2.924 348 T HA 0.759 5.107 4.350 -0.003 0.000 0.291 348 T C -0.661 174.032 174.700 -0.012 0.000 1.045 348 T CA -0.735 61.453 62.100 0.146 0.000 1.015 348 T CB 1.916 70.901 68.868 0.194 0.000 1.103 348 T HN 0.259 nan 8.240 nan 0.000 0.496 349 V N 1.417 121.314 119.914 -0.028 0.000 2.443 349 V HA 0.523 4.641 4.120 -0.003 0.000 0.293 349 V C -2.538 173.541 176.094 -0.025 0.000 1.021 349 V CA -2.338 59.916 62.300 -0.078 0.000 0.848 349 V CB 1.439 33.242 31.823 -0.032 0.000 0.998 349 V HN 0.841 nan 8.190 nan 0.000 0.424 350 P HA 0.162 nan 4.420 nan 0.000 0.237 350 P C -0.099 177.219 177.300 0.030 0.000 1.788 350 P CA 0.186 63.290 63.100 0.006 0.000 1.061 350 P CB 0.201 31.888 31.700 -0.022 0.000 1.967 351 E N 3.300 123.536 120.200 0.059 0.000 2.223 351 E HA 0.102 4.450 4.350 -0.003 0.000 0.282 351 E C 0.038 176.693 176.600 0.092 0.000 1.046 351 E CA -0.750 55.698 56.400 0.079 0.000 0.857 351 E CB 0.619 30.382 29.700 0.105 0.000 1.055 351 E HN 0.233 nan 8.360 nan 0.000 0.409 352 R N 3.571 124.121 120.500 0.083 0.000 2.637 352 R HA 0.290 4.629 4.340 -0.003 0.000 0.269 352 R C -0.104 176.251 176.300 0.090 0.000 1.089 352 R CA -0.642 55.510 56.100 0.086 0.000 1.177 352 R CB 0.347 30.688 30.300 0.068 0.000 1.091 352 R HN 0.499 nan 8.270 nan 0.000 0.540 353 I N 1.396 122.019 120.570 0.087 0.000 2.325 353 I HA 0.080 4.249 4.170 -0.003 0.000 0.291 353 I C 0.761 176.882 176.117 0.007 0.000 1.019 353 I CA 0.353 61.685 61.300 0.054 0.000 1.302 353 I CB 1.411 39.446 38.000 0.057 0.000 1.401 353 I HN 0.741 nan 8.210 nan 0.000 0.485 354 T N 4.340 118.866 114.554 -0.048 0.000 2.804 354 T HA 0.640 4.988 4.350 -0.003 0.000 0.272 354 T C -2.598 171.847 174.700 -0.426 0.000 0.986 354 T CA -2.051 59.930 62.100 -0.199 0.000 0.999 354 T CB 1.193 69.970 68.868 -0.150 0.000 1.307 354 T HN 0.128 nan 8.240 nan 0.000 0.586 355 P HA -0.043 nan 4.420 nan 0.000 0.275 355 P C 0.470 177.150 177.300 -1.034 0.000 1.262 355 P CA 0.511 63.041 63.100 -0.950 0.000 0.834 355 P CB -0.158 30.735 31.700 -1.344 0.000 1.098 356 W N -1.784 119.511 121.300 -0.009 0.000 1.807 356 W HA -0.426 4.233 4.660 -0.003 0.000 0.300 356 W C 1.504 178.008 176.519 -0.025 0.000 1.856 356 W CA 1.933 59.269 57.345 -0.015 0.000 2.177 356 W CB -2.882 26.574 29.460 -0.007 0.000 0.945 356 W HN 0.487 nan 8.180 nan 0.000 0.450 357 N N 2.698 121.612 118.700 0.357 0.000 2.242 357 N HA -0.266 4.472 4.740 -0.003 0.000 0.191 357 N C 1.576 177.108 175.510 0.038 0.000 1.005 357 N CA 2.682 55.841 53.050 0.181 0.000 0.877 357 N CB -0.823 37.797 38.487 0.221 0.000 0.983 357 N HN 0.767 nan 8.380 nan 0.000 0.439 358 I N 0.664 121.227 120.570 -0.010 0.000 2.657 358 I HA -0.234 3.934 4.170 -0.003 0.000 0.261 358 I C 1.804 177.873 176.117 -0.080 0.000 1.212 358 I CA 1.194 62.460 61.300 -0.057 0.000 1.453 358 I CB 0.066 38.014 38.000 -0.087 0.000 1.092 358 I HN 0.145 nan 8.210 nan 0.000 0.452 359 E N 0.519 120.676 120.200 -0.073 0.000 2.021 359 E HA -0.194 4.154 4.350 -0.003 0.000 0.189 359 E C 2.120 178.607 176.600 -0.188 0.000 0.980 359 E CA 0.833 57.171 56.400 -0.103 0.000 0.803 359 E CB -0.180 29.479 29.700 -0.069 0.000 0.766 359 E HN 0.303 nan 8.360 nan 0.000 0.449 360 K N 0.519 120.790 120.400 -0.216 0.000 2.103 360 K HA -0.177 4.141 4.320 -0.003 0.000 0.207 360 K C 2.110 178.285 176.600 -0.710 0.000 1.048 360 K CA 0.793 56.811 56.287 -0.447 0.000 0.930 360 K CB -0.065 32.244 32.500 -0.319 0.000 0.716 360 K HN -0.006 nan 8.250 nan 0.000 0.444 361 L N 1.102 122.126 121.223 -0.331 0.000 2.056 361 L HA -0.133 4.205 4.340 -0.003 0.000 0.207 361 L C 2.332 179.109 176.870 -0.154 0.000 1.078 361 L CA 1.503 56.247 54.840 -0.161 0.000 0.749 361 L CB -0.364 41.697 42.059 0.004 0.000 0.901 361 L HN 0.093 nan 8.230 nan 0.000 0.433 362 R N -1.274 119.129 120.500 -0.163 0.000 2.103 362 R HA -0.263 4.075 4.340 -0.003 0.000 0.242 362 R C 2.303 178.510 176.300 -0.155 0.000 1.142 362 R CA 1.701 57.720 56.100 -0.135 0.000 0.960 362 R CB -0.217 30.007 30.300 -0.126 0.000 0.858 362 R HN 0.316 nan 8.270 nan 0.000 0.439 363 Q N -0.156 119.476 119.800 -0.280 0.000 2.084 363 Q HA -0.117 4.221 4.340 -0.003 0.000 0.202 363 Q C 1.667 177.564 176.000 -0.173 0.000 0.978 363 Q CA 1.813 57.446 55.803 -0.283 0.000 0.844 363 Q CB -0.231 28.256 28.738 -0.418 0.000 0.898 363 Q HN 0.391 nan 8.270 nan 0.000 0.426 364 F N -1.596 118.305 119.950 -0.081 0.000 2.146 364 F HA -0.139 4.386 4.527 -0.003 0.000 0.298 364 F C 2.289 178.055 175.800 -0.056 0.000 1.096 364 F CA 0.635 58.579 58.000 -0.093 0.000 1.275 364 F CB -0.308 38.652 39.000 -0.067 0.000 1.008 364 F HN 0.020 nan 8.300 nan 0.000 0.480 365 V N 0.826 120.824 119.914 0.139 0.000 2.970 365 V HA -0.167 3.951 4.120 -0.003 0.000 0.260 365 V C 1.848 177.959 176.094 0.028 0.000 1.100 365 V CA 1.100 63.447 62.300 0.077 0.000 1.122 365 V CB -0.314 31.535 31.823 0.043 0.000 0.721 365 V HN 0.383 nan 8.190 nan 0.000 0.483 366 I N 0.612 121.185 120.570 0.005 0.000 2.277 366 I HA -0.158 4.010 4.170 -0.003 0.000 0.243 366 I C 2.055 178.176 176.117 0.006 0.000 1.094 366 I CA 2.009 63.305 61.300 -0.007 0.000 1.393 366 I CB -0.747 37.237 38.000 -0.028 0.000 1.078 366 I HN 0.370 nan 8.210 nan 0.000 0.417 367 N N 1.251 119.959 118.700 0.014 0.000 2.137 367 N HA -0.055 4.683 4.740 -0.003 0.000 0.190 367 N C 1.231 176.747 175.510 0.009 0.000 1.017 367 N CA 1.773 54.827 53.050 0.007 0.000 0.859 367 N CB -0.340 38.149 38.487 0.003 0.000 1.002 367 N HN 0.689 nan 8.380 nan 0.000 0.428 368 G N -0.911 107.908 108.800 0.032 0.000 2.513 368 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.227 368 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.227 368 G C -2.165 172.798 174.900 0.105 0.000 1.176 368 G CA 0.034 45.166 45.100 0.053 0.000 0.967 368 G HN 0.214 nan 8.290 nan 0.000 0.587 369 P HA 0.298 nan 4.420 nan 0.000 0.291 369 P C 0.328 177.737 177.300 0.183 0.000 1.341 369 P CA 0.608 63.870 63.100 0.269 0.000 0.999 369 P CB 0.844 32.647 31.700 0.171 0.000 1.501 370 D N -0.144 120.307 120.400 0.084 0.000 2.214 370 D HA 0.003 4.641 4.640 -0.003 0.000 0.217 370 D C 0.875 177.211 176.300 0.060 0.000 0.973 370 D CA 1.054 55.098 54.000 0.073 0.000 0.880 370 D CB 0.268 41.100 40.800 0.053 0.000 1.031 370 D HN 0.031 nan 8.370 nan 0.000 0.468 371 K N 0.444 120.855 120.400 0.019 0.000 2.087 371 K HA 0.027 4.345 4.320 -0.003 0.000 0.255 371 K C 0.765 177.353 176.600 -0.019 0.000 0.988 371 K CA -0.667 55.640 56.287 0.033 0.000 0.915 371 K CB 1.642 34.158 32.500 0.027 0.000 1.043 371 K HN -0.074 nan 8.250 nan 0.000 0.457 372 W N 5.413 126.640 121.300 -0.121 0.000 2.194 372 W HA -0.158 4.501 4.660 -0.003 0.000 0.323 372 W C -1.476 174.807 176.519 -0.393 0.000 1.222 372 W CA 1.317 58.551 57.345 -0.185 0.000 1.136 372 W CB -1.731 27.691 29.460 -0.064 0.000 1.162 372 W HN 0.449 nan 8.180 nan 0.000 0.466 373 P HA 0.259 nan 4.420 nan 0.000 0.266 373 P C -0.059 176.892 177.300 -0.582 0.000 1.419 373 P CA 0.889 63.318 63.100 -1.119 0.000 1.112 373 P CB 0.208 31.395 31.700 -0.855 0.000 1.438 374 G N 1.530 109.847 108.800 -0.804 0.000 3.135 374 G HA2 0.710 4.668 3.960 -0.003 0.000 0.278 374 G HA3 0.710 4.668 3.960 -0.003 0.000 0.278 374 G C -1.440 173.592 174.900 0.220 0.000 1.302 374 G CA -0.832 44.073 45.100 -0.325 0.000 0.880 374 G HN 0.258 nan 8.290 nan 0.000 0.574 375 A N 0.571 123.623 122.820 0.387 0.000 3.399 375 A HA 0.340 4.658 4.320 -0.003 0.000 0.262 375 A C 0.025 177.744 177.584 0.226 0.000 1.145 375 A CA -0.581 51.641 52.037 0.308 0.000 0.916 375 A CB -0.755 18.382 19.000 0.229 0.000 1.360 375 A HN 0.717 nan 8.150 nan 0.000 0.628 376 N N 1.359 120.186 118.700 0.211 0.000 2.429 376 N HA 0.199 4.938 4.740 -0.003 0.000 0.298 376 N C -0.847 174.831 175.510 0.280 0.000 1.256 376 N CA 0.682 53.824 53.050 0.153 0.000 1.090 376 N CB -0.226 38.325 38.487 0.106 0.000 1.477 376 N HN 0.503 nan 8.380 nan 0.000 0.491 377 Y N -1.134 119.174 120.300 0.013 0.000 2.883 377 Y HA -0.097 4.452 4.550 -0.003 0.000 0.399 377 Y C -1.215 174.716 175.900 0.051 0.000 1.123 377 Y CA -0.742 57.369 58.100 0.019 0.000 1.873 377 Y CB -0.013 38.462 38.460 0.024 0.000 1.601 377 Y HN 0.210 nan 8.280 nan 0.000 0.635 378 V N 6.511 126.539 119.914 0.189 0.000 3.138 378 V HA 0.441 4.560 4.120 -0.003 0.000 0.307 378 V C -0.542 175.666 176.094 0.191 0.000 0.985 378 V CA -0.376 62.024 62.300 0.166 0.000 1.291 378 V CB -0.194 31.686 31.823 0.094 0.000 0.933 378 V HN 0.595 nan 8.190 nan 0.000 0.504 379 I N 3.931 124.630 120.570 0.216 0.000 2.919 379 I HA 0.038 4.206 4.170 -0.003 0.000 0.303 379 I C 1.216 177.433 176.117 0.167 0.000 1.221 379 I CA 0.875 62.280 61.300 0.174 0.000 1.444 379 I CB 0.082 38.167 38.000 0.142 0.000 1.331 379 I HN 0.468 nan 8.210 nan 0.000 0.572 380 R N 7.457 128.018 120.500 0.102 0.000 2.549 380 R HA 0.268 4.606 4.340 -0.003 0.000 0.259 380 R C -1.362 174.838 176.300 -0.167 0.000 1.095 380 R CA -1.466 54.615 56.100 -0.030 0.000 1.148 380 R CB 0.172 30.454 30.300 -0.031 0.000 1.181 380 R HN 0.413 nan 8.270 nan 0.000 0.571 381 P HA -0.106 nan 4.420 nan 0.000 0.226 381 P C -0.129 177.082 177.300 -0.148 0.000 1.153 381 P CA 1.236 64.181 63.100 -0.258 0.000 0.777 381 P CB 0.213 31.702 31.700 -0.352 0.000 0.794 382 D N -0.695 119.625 120.400 -0.135 0.000 2.347 382 D HA 0.030 4.668 4.640 -0.003 0.000 0.215 382 D C 1.713 177.995 176.300 -0.030 0.000 0.976 382 D CA 1.213 55.172 54.000 -0.068 0.000 0.884 382 D CB -0.125 40.645 40.800 -0.051 0.000 0.915 382 D HN 0.231 nan 8.370 nan 0.000 0.526 383 G N 1.616 110.403 108.800 -0.022 0.000 2.253 383 G HA2 -0.347 3.612 3.960 -0.003 0.000 0.251 383 G HA3 -0.347 3.612 3.960 -0.003 0.000 0.251 383 G C 0.631 175.553 174.900 0.036 0.000 0.998 383 G CA -0.061 45.046 45.100 0.011 0.000 0.621 383 G HN 0.298 nan 8.290 nan 0.000 0.524 384 R N 1.419 121.936 120.500 0.029 0.000 2.561 384 R HA 0.294 4.632 4.340 -0.003 0.000 0.347 384 R C 0.838 177.183 176.300 0.076 0.000 0.916 384 R CA 0.140 56.269 56.100 0.047 0.000 1.063 384 R CB -0.078 30.244 30.300 0.038 0.000 0.916 384 R HN 0.356 nan 8.270 nan 0.000 0.410 385 R N 4.604 125.165 120.500 0.102 0.000 2.309 385 R HA 0.125 4.463 4.340 -0.003 0.000 0.331 385 R C -0.260 176.074 176.300 0.057 0.000 1.116 385 R CA 0.068 56.262 56.100 0.156 0.000 0.970 385 R CB 0.283 30.751 30.300 0.280 0.000 1.024 385 R HN 0.549 nan 8.270 nan 0.000 0.472 386 I N 3.080 123.654 120.570 0.007 0.000 2.312 386 I HA 0.038 4.207 4.170 -0.003 0.000 0.290 386 I C 0.716 176.677 176.117 -0.260 0.000 1.008 386 I CA -0.341 60.916 61.300 -0.072 0.000 1.226 386 I CB 1.074 39.076 38.000 0.003 0.000 1.371 386 I HN 0.547 nan 8.210 nan 0.000 0.468 387 D N 4.525 124.693 120.400 -0.386 0.000 2.325 387 D HA 0.011 4.649 4.640 -0.003 0.000 0.237 387 D C 0.393 176.446 176.300 -0.412 0.000 1.328 387 D CA 0.595 54.205 54.000 -0.650 0.000 0.918 387 D CB 1.215 41.655 40.800 -0.599 0.000 1.156 387 D HN 0.464 nan 8.370 nan 0.000 0.485 388 L N 0.178 121.148 121.223 -0.422 0.000 3.503 388 L HA 0.163 4.501 4.340 -0.003 0.000 0.327 388 L C 2.290 179.036 176.870 -0.206 0.000 1.108 388 L CA -0.283 54.427 54.840 -0.216 0.000 1.214 388 L CB 0.023 42.016 42.059 -0.110 0.000 1.806 388 L HN 0.239 nan 8.230 nan 0.000 0.610 389 R N -0.042 120.255 120.500 -0.337 0.000 2.103 389 R HA -0.125 4.214 4.340 -0.003 0.000 0.242 389 R C 0.242 176.436 176.300 -0.177 0.000 1.142 389 R CA 2.321 58.265 56.100 -0.261 0.000 0.960 389 R CB -0.429 29.677 30.300 -0.322 0.000 0.858 389 R HN 0.403 nan 8.270 nan 0.000 0.439 390 Y N -2.516 117.774 120.300 -0.017 0.000 2.914 390 Y HA 0.526 5.074 4.550 -0.003 0.000 0.324 390 Y C 0.273 176.161 175.900 -0.021 0.000 1.280 390 Y CA -2.183 55.909 58.100 -0.013 0.000 1.133 390 Y CB 0.243 38.696 38.460 -0.012 0.000 1.395 390 Y HN -0.278 nan 8.280 nan 0.000 0.645 391 V N 0.332 120.416 119.914 0.283 0.000 3.559 391 V HA -0.238 3.880 4.120 -0.003 0.000 0.476 391 V C 0.518 176.656 176.094 0.073 0.000 0.682 391 V CA 0.015 62.398 62.300 0.140 0.000 1.988 391 V CB -1.575 30.317 31.823 0.114 0.000 2.423 391 V HN 0.869 nan 8.190 nan 0.000 0.500 392 K N 2.891 123.325 120.400 0.056 0.000 1.968 392 K HA -0.100 4.218 4.320 -0.003 0.000 0.222 392 K C 1.547 178.160 176.600 0.022 0.000 1.043 392 K CA 1.885 58.193 56.287 0.036 0.000 0.991 392 K CB -0.353 32.163 32.500 0.027 0.000 0.744 392 K HN 0.898 nan 8.250 nan 0.000 0.445 393 D N -0.972 119.437 120.400 0.015 0.000 3.623 393 D HA -0.421 4.217 4.640 -0.003 0.000 0.520 393 D C 1.300 177.600 176.300 -0.001 0.000 0.559 393 D CA 2.676 56.679 54.000 0.005 0.000 1.194 393 D CB -0.361 40.442 40.800 0.005 0.000 0.265 393 D HN 0.331 nan 8.370 nan 0.000 0.226 394 R N -0.086 120.410 120.500 -0.007 0.000 1.300 394 R HA -0.339 3.999 4.340 -0.003 0.000 0.029 394 R C 1.861 178.149 176.300 -0.021 0.000 0.959 394 R CA 2.772 58.865 56.100 -0.011 0.000 1.961 394 R CB -1.388 28.911 30.300 -0.001 0.000 0.177 394 R HN 0.327 nan 8.270 nan 0.000 0.727 395 K N 0.286 120.676 120.400 -0.017 0.000 2.107 395 K HA -0.252 4.066 4.320 -0.003 0.000 0.211 395 K C 1.668 178.249 176.600 -0.031 0.000 1.049 395 K CA 2.414 58.688 56.287 -0.023 0.000 0.927 395 K CB -0.139 32.351 32.500 -0.016 0.000 0.714 395 K HN 0.486 nan 8.250 nan 0.000 0.452 396 E N 0.137 120.322 120.200 -0.026 0.000 2.030 396 E HA -0.067 4.282 4.350 -0.003 0.000 0.189 396 E C 1.835 178.409 176.600 -0.043 0.000 0.974 396 E CA 0.747 57.129 56.400 -0.029 0.000 0.807 396 E CB -0.007 29.683 29.700 -0.018 0.000 0.771 396 E HN 0.163 nan 8.360 nan 0.000 0.451 397 L N 1.020 122.219 121.223 -0.040 0.000 2.633 397 L HA -0.069 4.269 4.340 -0.003 0.000 0.235 397 L C 2.156 178.967 176.870 -0.098 0.000 1.163 397 L CA 0.138 54.942 54.840 -0.060 0.000 0.859 397 L CB -0.334 41.704 42.059 -0.035 0.000 0.973 397 L HN 0.184 nan 8.230 nan 0.000 0.451 398 A N 0.059 122.830 122.820 -0.081 0.000 1.898 398 A HA -0.167 4.151 4.320 -0.003 0.000 0.216 398 A C 2.357 179.863 177.584 -0.129 0.000 1.181 398 A CA 1.857 53.837 52.037 -0.095 0.000 0.620 398 A CB -0.372 18.587 19.000 -0.068 0.000 0.819 398 A HN 0.486 nan 8.150 nan 0.000 0.442 399 S N -1.524 114.110 115.700 -0.110 0.000 2.556 399 S HA 0.042 4.510 4.470 -0.003 0.000 0.216 399 S C 1.226 175.750 174.600 -0.127 0.000 0.970 399 S CA 0.756 58.891 58.200 -0.108 0.000 0.912 399 S CB -0.327 62.830 63.200 -0.072 0.000 0.790 399 S HN 0.429 nan 8.310 nan 0.000 0.504 400 T N 2.804 117.257 114.554 -0.168 0.000 2.951 400 T HA 0.165 4.513 4.350 -0.003 0.000 0.268 400 T C 0.679 175.157 174.700 -0.370 0.000 1.073 400 T CA 0.331 62.319 62.100 -0.186 0.000 1.134 400 T CB -0.487 68.281 68.868 -0.167 0.000 0.884 400 T HN 0.402 nan 8.240 nan 0.000 0.479 401 L N 2.020 122.935 121.223 -0.514 0.000 2.628 401 L HA 0.295 4.634 4.340 -0.003 0.000 0.274 401 L C 0.332 177.061 176.870 -0.236 0.000 1.209 401 L CA -0.496 53.962 54.840 -0.637 0.000 0.930 401 L CB -0.235 41.600 42.059 -0.373 0.000 1.183 401 L HN 0.185 nan 8.230 nan 0.000 0.492 402 A N 5.947 128.764 122.820 -0.006 0.000 2.515 402 A HA 0.743 5.061 4.320 -0.003 0.000 0.298 402 A C -2.563 175.137 177.584 0.194 0.000 1.059 402 A CA -1.730 50.368 52.037 0.102 0.000 0.698 402 A CB 1.426 20.493 19.000 0.112 0.000 1.289 402 A HN 0.435 nan 8.150 nan 0.000 0.404 403 P HA 0.073 nan 4.420 nan 0.000 0.252 403 P C 1.042 178.382 177.300 0.066 0.000 1.126 403 P CA 2.305 65.427 63.100 0.037 0.000 0.777 403 P CB 0.066 31.741 31.700 -0.041 0.000 0.711 404 G N 2.381 111.223 108.800 0.070 0.000 3.876 404 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.203 404 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.203 404 G C -0.591 174.277 174.900 -0.054 0.000 1.162 404 G CA -0.579 44.505 45.100 -0.027 0.000 0.903 404 G HN 0.364 nan 8.290 nan 0.000 0.390 405 Y N 1.050 121.354 120.300 0.005 0.000 2.411 405 Y HA 0.608 5.156 4.550 -0.003 0.000 0.333 405 Y C 0.569 176.486 175.900 0.028 0.000 1.186 405 Y CA -0.043 58.069 58.100 0.019 0.000 1.381 405 Y CB 0.752 39.223 38.460 0.018 0.000 1.273 405 Y HN 0.077 nan 8.280 nan 0.000 0.546 406 I N 4.812 125.491 120.570 0.181 0.000 2.390 406 I HA 0.250 4.418 4.170 -0.003 0.000 0.283 406 I C -0.594 175.614 176.117 0.153 0.000 1.016 406 I CA -0.513 60.868 61.300 0.135 0.000 1.151 406 I CB 0.595 38.648 38.000 0.089 0.000 1.293 406 I HN 0.386 nan 8.210 nan 0.000 0.458 407 I N 2.192 122.851 120.570 0.149 0.000 2.440 407 I HA 0.461 4.629 4.170 -0.003 0.000 0.294 407 I C -0.102 176.102 176.117 0.145 0.000 0.995 407 I CA 0.015 61.407 61.300 0.154 0.000 1.306 407 I CB 0.783 38.867 38.000 0.140 0.000 1.407 407 I HN 0.431 nan 8.210 nan 0.000 0.501 408 E N 5.824 126.124 120.200 0.167 0.000 1.963 408 E HA 0.253 4.601 4.350 -0.003 0.000 0.274 408 E C -0.458 176.226 176.600 0.140 0.000 1.061 408 E CA -0.492 55.995 56.400 0.145 0.000 0.847 408 E CB 0.707 30.504 29.700 0.162 0.000 1.083 408 E HN 0.510 nan 8.360 nan 0.000 0.402 409 R N 1.777 122.344 120.500 0.112 0.000 2.679 409 R HA 0.102 4.440 4.340 -0.003 0.000 0.269 409 R C 0.059 176.384 176.300 0.043 0.000 1.076 409 R CA -0.442 55.712 56.100 0.090 0.000 1.160 409 R CB 0.528 30.868 30.300 0.067 0.000 1.054 409 R HN 0.481 nan 8.270 nan 0.000 0.507 410 H N 0.537 119.529 119.070 -0.130 0.000 2.801 410 H HA 0.022 4.577 4.556 -0.003 0.000 0.377 410 H C -0.264 175.019 175.328 -0.074 0.000 1.304 410 H CA 0.241 56.237 56.048 -0.086 0.000 1.451 410 H CB 0.403 30.073 29.762 -0.152 0.000 1.474 410 H HN 0.211 nan 8.280 nan 0.000 0.620 411 L N 1.848 123.169 121.223 0.164 0.000 2.397 411 L HA 0.221 4.559 4.340 -0.003 0.000 0.271 411 L C -0.530 176.473 176.870 0.222 0.000 1.148 411 L CA 0.176 55.110 54.840 0.156 0.000 0.825 411 L CB -0.032 42.130 42.059 0.173 0.000 1.117 411 L HN 0.497 nan 8.230 nan 0.000 0.456 412 I N -0.967 119.691 120.570 0.148 0.000 2.969 412 I HA 0.516 4.685 4.170 -0.003 0.000 0.307 412 I C -0.644 175.593 176.117 0.200 0.000 1.149 412 I CA -1.022 60.389 61.300 0.184 0.000 1.008 412 I CB 1.266 39.276 38.000 0.017 0.000 1.232 412 I HN 0.291 nan 8.210 nan 0.000 0.435 413 D N 3.153 123.711 120.400 0.264 0.000 2.533 413 D HA 0.407 5.045 4.640 -0.003 0.000 0.236 413 D C 1.169 177.548 176.300 0.130 0.000 1.137 413 D CA 1.964 56.083 54.000 0.197 0.000 0.867 413 D CB 0.476 41.413 40.800 0.229 0.000 1.170 413 D HN 1.177 nan 8.370 nan 0.000 0.474 414 G N 2.187 111.046 108.800 0.099 0.000 2.149 414 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.235 414 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.235 414 G C -0.246 174.693 174.900 0.066 0.000 1.018 414 G CA -0.225 44.919 45.100 0.074 0.000 0.728 414 G HN 0.599 nan 8.290 nan 0.000 0.508 415 D N 0.220 120.662 120.400 0.071 0.000 2.329 415 D HA 0.465 5.104 4.640 -0.003 0.000 0.232 415 D C 0.705 177.033 176.300 0.047 0.000 1.088 415 D CA -0.571 53.464 54.000 0.058 0.000 0.835 415 D CB 0.739 41.580 40.800 0.067 0.000 1.078 415 D HN 0.042 nan 8.370 nan 0.000 0.495 416 I N 3.047 123.637 120.570 0.033 0.000 2.752 416 I HA -0.046 4.122 4.170 -0.003 0.000 0.289 416 I C 0.184 176.322 176.117 0.036 0.000 1.197 416 I CA 0.460 61.778 61.300 0.029 0.000 1.432 416 I CB 0.743 38.750 38.000 0.012 0.000 1.359 416 I HN 0.085 nan 8.210 nan 0.000 0.571 417 V N 7.681 127.631 119.914 0.060 0.000 2.668 417 V HA 0.295 4.413 4.120 -0.003 0.000 0.304 417 V C -0.620 175.549 176.094 0.125 0.000 1.071 417 V CA -0.911 61.435 62.300 0.077 0.000 0.894 417 V CB 2.032 33.895 31.823 0.067 0.000 1.008 417 V HN 0.303 nan 8.190 nan 0.000 0.425 418 L N 5.439 126.735 121.223 0.121 0.000 2.418 418 L HA 0.383 4.721 4.340 -0.003 0.000 0.274 418 L C -0.490 176.500 176.870 0.200 0.000 1.135 418 L CA 0.780 55.711 54.840 0.151 0.000 0.870 418 L CB 0.037 42.143 42.059 0.078 0.000 1.154 418 L HN 0.526 nan 8.230 nan 0.000 0.462 419 F N 4.437 124.398 119.950 0.019 0.000 2.532 419 F HA 0.543 5.068 4.527 -0.003 0.000 0.321 419 F C -0.052 175.678 175.800 -0.116 0.000 1.089 419 F CA -0.602 57.294 58.000 -0.172 0.000 0.926 419 F CB 1.389 40.129 39.000 -0.433 0.000 1.168 419 F HN 0.590 nan 8.300 nan 0.000 0.459 420 N N 4.794 123.127 118.700 -0.611 0.000 2.493 420 N HA 0.228 4.966 4.740 -0.003 0.000 0.279 420 N C -2.023 173.184 175.510 -0.505 0.000 1.082 420 N CA -0.655 52.180 53.050 -0.359 0.000 0.963 420 N CB 1.663 40.096 38.487 -0.090 0.000 1.627 420 N HN 0.780 nan 8.380 nan 0.000 0.499 421 R N 3.388 123.659 120.500 -0.382 0.000 2.288 421 R HA 0.214 4.552 4.340 -0.003 0.000 0.326 421 R C -0.413 175.844 176.300 -0.073 0.000 0.959 421 R CA -0.347 55.604 56.100 -0.248 0.000 0.834 421 R CB 0.963 31.139 30.300 -0.206 0.000 1.157 421 R HN 0.646 nan 8.270 nan 0.000 0.470 422 Q N 4.443 124.201 119.800 -0.070 0.000 2.221 422 Q HA 0.466 4.804 4.340 -0.003 0.000 0.242 422 Q C -2.098 173.891 176.000 -0.018 0.000 0.940 422 Q CA -2.140 53.650 55.803 -0.022 0.000 0.896 422 Q CB 0.748 29.474 28.738 -0.019 0.000 1.226 422 Q HN 0.374 nan 8.270 nan 0.000 0.463 423 P HA -0.062 nan 4.420 nan 0.000 0.260 423 P C -0.631 176.686 177.300 0.029 0.000 1.207 423 P CA 0.205 63.311 63.100 0.010 0.000 0.780 423 P CB 0.680 32.385 31.700 0.008 0.000 0.789 424 S N 4.061 119.779 115.700 0.030 0.000 3.919 424 S HA 0.206 4.674 4.470 -0.003 0.000 0.245 424 S C 0.505 175.138 174.600 0.055 0.000 1.344 424 S CA -0.748 57.482 58.200 0.050 0.000 0.896 424 S CB -1.260 61.959 63.200 0.032 0.000 1.557 424 S HN 0.284 nan 8.310 nan 0.000 0.468 425 L N 3.068 124.339 121.223 0.079 0.000 3.047 425 L HA 0.599 4.937 4.340 -0.003 0.000 0.242 425 L C -0.097 176.855 176.870 0.136 0.000 1.315 425 L CA -0.374 54.507 54.840 0.069 0.000 1.042 425 L CB -1.018 41.060 42.059 0.032 0.000 1.420 425 L HN 0.708 nan 8.230 nan 0.000 0.517 426 H N 0.117 119.167 119.070 -0.033 0.000 4.894 426 H HA 0.026 4.581 4.556 -0.003 0.000 0.697 426 H C 0.703 176.002 175.328 -0.049 0.000 1.953 426 H CA -0.005 56.009 56.048 -0.057 0.000 1.574 426 H CB 1.002 30.727 29.762 -0.062 0.000 3.678 426 H HN 0.417 nan 8.280 nan 0.000 0.498 427 R N 3.408 123.803 120.500 -0.174 0.000 2.174 427 R HA -0.169 4.169 4.340 -0.003 0.000 0.253 427 R C 0.801 176.934 176.300 -0.278 0.000 1.165 427 R CA 2.419 58.407 56.100 -0.186 0.000 0.984 427 R CB -0.135 30.080 30.300 -0.143 0.000 0.873 427 R HN 0.516 nan 8.270 nan 0.000 0.456 428 I N 0.843 121.061 120.570 -0.586 0.000 3.564 428 I HA -0.014 4.154 4.170 -0.003 0.000 0.294 428 I C 1.134 177.054 176.117 -0.328 0.000 1.289 428 I CA 0.561 61.549 61.300 -0.521 0.000 1.325 428 I CB 0.336 37.929 38.000 -0.678 0.000 1.039 428 I HN 0.143 nan 8.210 nan 0.000 0.474 429 S N 0.260 115.867 115.700 -0.155 0.000 2.603 429 S HA 0.247 4.715 4.470 -0.003 0.000 0.220 429 S C 0.751 175.487 174.600 0.226 0.000 0.967 429 S CA 0.435 58.718 58.200 0.139 0.000 0.920 429 S CB -0.099 63.188 63.200 0.146 0.000 0.773 429 S HN 0.241 nan 8.310 nan 0.000 0.529 430 M N 1.105 120.774 119.600 0.115 0.000 2.326 430 M HA 0.526 5.004 4.480 -0.003 0.000 0.306 430 M C -1.191 175.195 176.300 0.143 0.000 1.054 430 M CA 0.016 55.405 55.300 0.150 0.000 0.922 430 M CB 2.065 34.685 32.600 0.033 0.000 1.632 430 M HN 0.093 nan 8.290 nan 0.000 0.436 431 M N 1.570 121.336 119.600 0.276 0.000 2.531 431 M HA 0.580 5.058 4.480 -0.003 0.000 0.286 431 M C -0.806 175.642 176.300 0.248 0.000 1.232 431 M CA -0.574 54.842 55.300 0.193 0.000 0.877 431 M CB 2.601 35.293 32.600 0.153 0.000 1.726 431 M HN 0.707 nan 8.290 nan 0.000 0.463 432 A N 2.134 124.997 122.820 0.073 0.000 2.347 432 A HA 0.412 4.730 4.320 -0.003 0.000 0.287 432 A C -0.938 176.653 177.584 0.012 0.000 1.199 432 A CA -0.082 51.993 52.037 0.064 0.000 0.851 432 A CB -0.220 18.772 19.000 -0.013 0.000 1.118 432 A HN 0.791 nan 8.150 nan 0.000 0.525 433 H N 2.275 121.339 119.070 -0.010 0.000 2.457 433 H HA 0.254 4.809 4.556 -0.003 0.000 0.335 433 H C -0.081 175.215 175.328 -0.053 0.000 1.115 433 H CA -0.656 55.353 56.048 -0.066 0.000 1.219 433 H CB 1.330 30.986 29.762 -0.177 0.000 1.471 433 H HN 0.658 nan 8.280 nan 0.000 0.491 434 R N 1.639 122.165 120.500 0.043 0.000 2.442 434 R HA 0.101 4.440 4.340 -0.003 0.000 0.291 434 R C -0.304 176.023 176.300 0.044 0.000 1.069 434 R CA -0.302 55.821 56.100 0.039 0.000 1.022 434 R CB 1.202 31.518 30.300 0.027 0.000 0.976 434 R HN 0.243 nan 8.270 nan 0.000 0.443 435 V N 3.899 123.842 119.914 0.049 0.000 2.546 435 V HA 0.260 4.378 4.120 -0.003 0.000 0.284 435 V C -0.269 175.860 176.094 0.058 0.000 1.050 435 V CA -0.370 61.958 62.300 0.045 0.000 0.981 435 V CB 1.237 33.098 31.823 0.064 0.000 0.990 435 V HN 0.664 nan 8.190 nan 0.000 0.474 436 R N 5.276 125.797 120.500 0.035 0.000 2.402 436 R HA 0.477 4.815 4.340 -0.003 0.000 0.290 436 R C -1.244 175.051 176.300 -0.008 0.000 1.321 436 R CA -0.423 55.695 56.100 0.030 0.000 1.283 436 R CB 0.941 31.249 30.300 0.013 0.000 1.111 436 R HN 0.622 nan 8.270 nan 0.000 0.578 437 V N 6.213 126.115 119.914 -0.021 0.000 2.584 437 V HA 0.076 4.194 4.120 -0.003 0.000 0.303 437 V C 0.516 176.451 176.094 -0.266 0.000 1.035 437 V CA 0.474 62.669 62.300 -0.174 0.000 1.172 437 V CB -0.290 31.324 31.823 -0.348 0.000 0.896 437 V HN 0.694 nan 8.190 nan 0.000 0.486 438 L N 2.348 123.438 121.223 -0.222 0.000 2.540 438 L HA 0.707 5.045 4.340 -0.003 0.000 0.256 438 L C -0.528 176.236 176.870 -0.177 0.000 1.001 438 L CA -1.399 53.323 54.840 -0.196 0.000 0.843 438 L CB 2.320 44.315 42.059 -0.107 0.000 1.436 438 L HN 0.442 nan 8.230 nan 0.000 0.410 439 K N 1.268 121.575 120.400 -0.154 0.000 2.440 439 K HA 0.590 4.908 4.320 -0.003 0.000 0.270 439 K C 0.326 176.867 176.600 -0.098 0.000 0.980 439 K CA 0.627 56.840 56.287 -0.124 0.000 0.953 439 K CB 0.139 32.583 32.500 -0.093 0.000 0.925 439 K HN 1.087 nan 8.250 nan 0.000 0.497 440 G N 0.345 109.089 108.800 -0.092 0.000 2.555 440 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.686 440 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.686 440 G C -0.176 174.662 174.900 -0.103 0.000 1.275 440 G CA -0.894 44.155 45.100 -0.085 0.000 0.871 440 G HN 0.447 nan 8.290 nan 0.000 0.603 441 L N 0.618 121.776 121.223 -0.107 0.000 2.529 441 L HA 0.273 4.611 4.340 -0.003 0.000 0.223 441 L C 2.168 178.910 176.870 -0.213 0.000 1.113 441 L CA 1.262 56.016 54.840 -0.143 0.000 0.861 441 L CB 0.032 42.021 42.059 -0.117 0.000 1.012 441 L HN 0.967 nan 8.230 nan 0.000 0.461 442 T N -2.425 112.027 114.554 -0.171 0.000 2.881 442 T HA 0.353 4.701 4.350 -0.003 0.000 0.278 442 T C -0.211 174.395 174.700 -0.156 0.000 0.982 442 T CA -0.480 61.511 62.100 -0.181 0.000 0.989 442 T CB 0.769 69.605 68.868 -0.052 0.000 1.058 442 T HN -0.095 nan 8.240 nan 0.000 0.529 443 F N 1.704 121.688 119.950 0.055 0.000 2.411 443 F HA 0.481 5.006 4.527 -0.003 0.000 0.350 443 F C 1.219 177.093 175.800 0.124 0.000 1.114 443 F CA -1.353 56.719 58.000 0.121 0.000 1.135 443 F CB 1.080 40.227 39.000 0.245 0.000 1.120 443 F HN 0.263 nan 8.300 nan 0.000 0.495 444 R N 3.505 124.146 120.500 0.236 0.000 2.474 444 R HA 0.620 4.958 4.340 -0.003 0.000 0.295 444 R C -1.155 175.180 176.300 0.058 0.000 0.980 444 R CA -1.089 55.080 56.100 0.115 0.000 0.934 444 R CB 1.790 32.106 30.300 0.027 0.000 1.101 444 R HN 0.565 nan 8.270 nan 0.000 0.469 445 L N 0.930 122.240 121.223 0.145 0.000 2.354 445 L HA 0.420 4.758 4.340 -0.003 0.000 0.269 445 L C -0.384 176.592 176.870 0.176 0.000 1.005 445 L CA -0.521 54.424 54.840 0.175 0.000 0.819 445 L CB 1.991 44.280 42.059 0.382 0.000 1.311 445 L HN 0.668 nan 8.230 nan 0.000 0.423 446 N N 3.212 122.000 118.700 0.148 0.000 2.401 446 N HA 0.160 4.898 4.740 -0.003 0.000 0.255 446 N C 1.072 176.675 175.510 0.155 0.000 1.110 446 N CA -0.284 52.836 53.050 0.117 0.000 0.949 446 N CB 0.538 39.057 38.487 0.053 0.000 1.110 446 N HN 0.794 nan 8.380 nan 0.000 0.490 447 L N 3.299 124.645 121.223 0.204 0.000 2.232 447 L HA -0.338 4.000 4.340 -0.003 0.000 0.219 447 L C 1.855 178.785 176.870 0.099 0.000 1.086 447 L CA 1.383 56.372 54.840 0.248 0.000 0.789 447 L CB -0.408 41.862 42.059 0.352 0.000 0.890 447 L HN 0.739 nan 8.230 nan 0.000 0.441 448 L N -1.380 119.810 121.223 -0.055 0.000 2.201 448 L HA -0.139 4.199 4.340 -0.003 0.000 0.212 448 L C 1.827 178.621 176.870 -0.126 0.000 1.105 448 L CA 0.552 55.256 54.840 -0.228 0.000 0.775 448 L CB -0.188 41.638 42.059 -0.389 0.000 0.913 448 L HN 0.085 nan 8.230 nan 0.000 0.440 449 V N -2.539 117.364 119.914 -0.018 0.000 3.596 449 V HA -0.043 4.076 4.120 -0.003 0.000 0.289 449 V C 2.024 178.178 176.094 0.101 0.000 1.336 449 V CA 0.090 62.399 62.300 0.015 0.000 1.137 449 V CB -0.205 31.676 31.823 0.096 0.000 0.966 449 V HN 0.465 nan 8.190 nan 0.000 0.428 450 C N 1.163 120.527 119.300 0.106 0.000 2.413 450 C HA -0.085 4.373 4.460 -0.003 0.000 0.277 450 C C 0.677 175.703 174.990 0.060 0.000 1.228 450 C CA 1.586 60.669 59.018 0.108 0.000 1.731 450 C CB -1.550 26.214 27.740 0.040 0.000 2.042 450 C HN 0.465 nan 8.230 nan 0.000 0.468 451 P HA -0.089 nan 4.420 nan 0.000 0.215 451 P C -1.362 175.924 177.300 -0.023 0.000 1.153 451 P CA 2.251 65.337 63.100 -0.023 0.000 0.853 451 P CB -1.203 30.466 31.700 -0.052 0.000 0.788 452 P HA -0.185 nan 4.420 nan 0.000 0.215 452 P C 1.349 178.639 177.300 -0.016 0.000 1.157 452 P CA 1.674 64.721 63.100 -0.089 0.000 0.863 452 P CB -0.593 30.926 31.700 -0.303 0.000 0.787 453 Y N -0.925 119.419 120.300 0.072 0.000 2.145 453 Y HA -0.105 4.444 4.550 -0.003 0.000 0.286 453 Y C 0.961 176.872 175.900 0.020 0.000 1.145 453 Y CA 0.964 59.098 58.100 0.056 0.000 1.148 453 Y CB -0.635 37.852 38.460 0.046 0.000 0.981 453 Y HN -0.010 nan 8.280 nan 0.000 0.507 454 N N -0.435 118.352 118.700 0.144 0.000 2.890 454 N HA -0.130 4.608 4.740 -0.003 0.000 0.257 454 N C -1.535 173.975 175.510 0.001 0.000 1.111 454 N CA 0.540 53.614 53.050 0.040 0.000 0.669 454 N CB -1.176 37.321 38.487 0.018 0.000 0.950 454 N HN 0.367 nan 8.380 nan 0.000 0.568 455 A N 1.458 124.252 122.820 -0.044 0.000 2.340 455 A HA 0.573 4.891 4.320 -0.003 0.000 0.297 455 A C -0.118 177.210 177.584 -0.428 0.000 1.195 455 A CA -0.395 51.532 52.037 -0.182 0.000 0.769 455 A CB 0.744 19.655 19.000 -0.148 0.000 1.163 455 A HN 0.464 nan 8.150 nan 0.000 0.472 456 D N 0.424 120.578 120.400 -0.410 0.000 2.529 456 D HA 0.474 5.112 4.640 -0.003 0.000 0.273 456 D C -0.371 175.544 176.300 -0.641 0.000 1.197 456 D CA -0.770 52.915 54.000 -0.525 0.000 1.070 456 D CB 0.349 41.033 40.800 -0.194 0.000 1.134 456 D HN 0.302 nan 8.370 nan 0.000 0.590 457 F N -0.756 119.207 119.950 0.022 0.000 2.791 457 F HA 0.128 4.653 4.527 -0.003 0.000 0.308 457 F C 0.878 176.681 175.800 0.006 0.000 1.138 457 F CA -0.720 57.290 58.000 0.017 0.000 1.294 457 F CB 0.354 39.367 39.000 0.021 0.000 0.975 457 F HN 0.166 nan 8.300 nan 0.000 0.512 458 D N -0.162 120.297 120.400 0.098 0.000 2.358 458 D HA 0.075 4.714 4.640 -0.003 0.000 0.241 458 D C 1.542 177.871 176.300 0.047 0.000 1.094 458 D CA 0.738 54.773 54.000 0.058 0.000 0.907 458 D CB -0.035 40.776 40.800 0.018 0.000 0.893 458 D HN 0.393 nan 8.370 nan 0.000 0.528 459 G N 0.470 109.313 108.800 0.071 0.000 2.173 459 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.174 459 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.174 459 G C -0.470 174.445 174.900 0.025 0.000 1.025 459 G CA -0.351 44.779 45.100 0.050 0.000 0.706 459 G HN 0.304 nan 8.290 nan 0.000 0.499 460 D N 0.416 120.825 120.400 0.015 0.000 2.363 460 D HA 0.482 5.120 4.640 -0.003 0.000 0.240 460 D C 0.746 177.045 176.300 -0.001 0.000 1.236 460 D CA 0.402 54.393 54.000 -0.016 0.000 0.927 460 D CB 0.666 41.431 40.800 -0.058 0.000 1.150 460 D HN 0.497 nan 8.370 nan 0.000 0.458 461 E N -0.160 120.025 120.200 -0.025 0.000 2.248 461 E HA 0.422 4.770 4.350 -0.003 0.000 0.267 461 E C -0.554 176.001 176.600 -0.075 0.000 0.877 461 E CA -0.565 55.823 56.400 -0.020 0.000 0.759 461 E CB 2.068 31.755 29.700 -0.021 0.000 1.182 461 E HN 0.239 nan 8.360 nan 0.000 0.418 462 M N 1.879 121.429 119.600 -0.084 0.000 2.578 462 M HA 0.420 4.898 4.480 -0.003 0.000 0.321 462 M C -0.579 175.534 176.300 -0.312 0.000 1.182 462 M CA -1.065 54.046 55.300 -0.315 0.000 0.965 462 M CB 1.484 33.700 32.600 -0.641 0.000 1.694 462 M HN 0.328 nan 8.290 nan 0.000 0.461 463 N N 1.781 120.217 118.700 -0.440 0.000 2.492 463 N HA 0.576 5.315 4.740 -0.003 0.000 0.289 463 N C -1.452 173.718 175.510 -0.567 0.000 1.133 463 N CA -0.512 52.323 53.050 -0.359 0.000 0.961 463 N CB 1.404 39.759 38.487 -0.220 0.000 1.186 463 N HN 0.392 nan 8.380 nan 0.000 0.493 464 L N 1.478 122.425 121.223 -0.460 0.000 2.341 464 L HA 0.510 4.848 4.340 -0.003 0.000 0.267 464 L C -1.174 175.506 176.870 -0.317 0.000 1.009 464 L CA -0.643 53.972 54.840 -0.375 0.000 0.819 464 L CB 1.133 42.917 42.059 -0.458 0.000 1.323 464 L HN 0.649 nan 8.230 nan 0.000 0.425 465 H N 1.953 120.993 119.070 -0.050 0.000 2.877 465 H HA 0.552 5.107 4.556 -0.003 0.000 0.347 465 H C -0.865 174.471 175.328 0.015 0.000 1.042 465 H CA -0.485 55.568 56.048 0.009 0.000 1.276 465 H CB 2.145 31.907 29.762 0.000 0.000 1.681 465 H HN 0.265 nan 8.280 nan 0.000 0.521 466 V N 5.308 125.304 119.914 0.136 0.000 2.348 466 V HA 0.270 4.389 4.120 -0.003 0.000 0.270 466 V C -2.038 174.018 176.094 -0.063 0.000 1.037 466 V CA -1.652 60.661 62.300 0.023 0.000 0.872 466 V CB 0.722 32.540 31.823 -0.009 0.000 1.002 466 V HN 0.644 nan 8.190 nan 0.000 0.464 467 P HA 0.224 nan 4.420 nan 0.000 0.276 467 P C -0.045 177.158 177.300 -0.162 0.000 1.230 467 P CA -0.200 62.851 63.100 -0.081 0.000 0.776 467 P CB 1.548 33.223 31.700 -0.042 0.000 0.888 468 Q N 0.741 120.433 119.800 -0.179 0.000 2.200 468 Q HA 0.064 4.402 4.340 -0.003 0.000 0.197 468 Q C 0.551 176.481 176.000 -0.117 0.000 0.953 468 Q CA 0.887 56.556 55.803 -0.224 0.000 0.851 468 Q CB -0.446 28.151 28.738 -0.236 0.000 0.938 468 Q HN 0.508 nan 8.270 nan 0.000 0.488 469 S N 1.992 117.650 115.700 -0.071 0.000 2.568 469 S HA 0.014 4.483 4.470 -0.003 0.000 0.282 469 S C 0.989 175.571 174.600 -0.030 0.000 1.338 469 S CA -0.270 57.907 58.200 -0.038 0.000 1.045 469 S CB 0.881 64.066 63.200 -0.026 0.000 0.873 469 S HN 0.134 nan 8.310 nan 0.000 0.516 470 E N 1.926 122.118 120.200 -0.013 0.000 2.049 470 E HA -0.195 4.153 4.350 -0.003 0.000 0.198 470 E C 1.873 178.471 176.600 -0.005 0.000 1.007 470 E CA 1.794 58.193 56.400 -0.002 0.000 0.809 470 E CB -0.184 29.523 29.700 0.011 0.000 0.749 470 E HN 0.777 nan 8.360 nan 0.000 0.450 471 E N -0.124 120.072 120.200 -0.006 0.000 2.038 471 E HA -0.241 4.108 4.350 -0.003 0.000 0.195 471 E C 1.989 178.580 176.600 -0.015 0.000 1.000 471 E CA 1.356 57.752 56.400 -0.008 0.000 0.803 471 E CB -0.273 29.423 29.700 -0.008 0.000 0.750 471 E HN 0.316 nan 8.360 nan 0.000 0.448 472 A N 1.546 124.354 122.820 -0.021 0.000 1.873 472 A HA -0.238 4.081 4.320 -0.003 0.000 0.218 472 A C 2.309 179.878 177.584 -0.026 0.000 1.193 472 A CA 1.933 53.953 52.037 -0.027 0.000 0.629 472 A CB -1.115 17.865 19.000 -0.034 0.000 0.826 472 A HN 0.444 nan 8.150 nan 0.000 0.447 473 I N -2.002 118.553 120.570 -0.025 0.000 2.099 473 I HA -0.196 3.972 4.170 -0.003 0.000 0.239 473 I C 2.571 178.680 176.117 -0.014 0.000 1.066 473 I CA 1.878 63.166 61.300 -0.019 0.000 1.324 473 I CB -1.278 36.711 38.000 -0.018 0.000 1.037 473 I HN 0.253 nan 8.210 nan 0.000 0.401 474 A N 1.111 123.924 122.820 -0.010 0.000 1.884 474 A HA -0.346 3.972 4.320 -0.003 0.000 0.219 474 A C 2.349 179.923 177.584 -0.016 0.000 1.197 474 A CA 2.641 54.673 52.037 -0.010 0.000 0.637 474 A CB -1.224 17.773 19.000 -0.005 0.000 0.827 474 A HN 0.699 nan 8.150 nan 0.000 0.450 475 E N -0.646 119.543 120.200 -0.018 0.000 2.130 475 E HA -0.167 4.182 4.350 -0.003 0.000 0.196 475 E C 2.148 178.731 176.600 -0.029 0.000 0.998 475 E CA 1.256 57.642 56.400 -0.023 0.000 0.806 475 E CB -0.271 29.414 29.700 -0.025 0.000 0.738 475 E HN 0.614 nan 8.360 nan 0.000 0.459 476 A N 1.146 123.950 122.820 -0.027 0.000 1.841 476 A HA -0.215 4.103 4.320 -0.003 0.000 0.214 476 A C 2.076 179.638 177.584 -0.036 0.000 1.195 476 A CA 1.666 53.686 52.037 -0.028 0.000 0.611 476 A CB -0.549 18.441 19.000 -0.017 0.000 0.835 476 A HN 0.151 nan 8.150 nan 0.000 0.443 477 K N -0.704 119.678 120.400 -0.031 0.000 2.077 477 K HA -0.292 4.026 4.320 -0.003 0.000 0.213 477 K C 2.075 178.643 176.600 -0.053 0.000 1.051 477 K CA 2.207 58.470 56.287 -0.039 0.000 0.929 477 K CB -0.106 32.381 32.500 -0.021 0.000 0.715 477 K HN 0.487 nan 8.250 nan 0.000 0.451 478 E N 0.246 120.422 120.200 -0.039 0.000 2.060 478 E HA -0.051 4.297 4.350 -0.003 0.000 0.189 478 E C 1.830 178.404 176.600 -0.044 0.000 0.974 478 E CA 1.015 57.394 56.400 -0.034 0.000 0.808 478 E CB 0.009 29.698 29.700 -0.018 0.000 0.768 478 E HN 0.297 nan 8.360 nan 0.000 0.453 479 I N -0.412 120.130 120.570 -0.047 0.000 2.400 479 I HA -0.013 4.155 4.170 -0.003 0.000 0.248 479 I C 1.982 178.054 176.117 -0.074 0.000 1.109 479 I CA 1.001 62.270 61.300 -0.051 0.000 1.425 479 I CB 0.107 38.078 38.000 -0.049 0.000 1.094 479 I HN 0.125 nan 8.210 nan 0.000 0.425 480 M N -0.600 118.952 119.600 -0.080 0.000 2.313 480 M HA 0.207 4.685 4.480 -0.003 0.000 0.273 480 M C 0.412 176.639 176.300 -0.122 0.000 1.049 480 M CA -0.177 55.069 55.300 -0.089 0.000 1.004 480 M CB 0.817 33.384 32.600 -0.056 0.000 1.461 480 M HN 0.044 nan 8.290 nan 0.000 0.514 481 L N 0.502 121.632 121.223 -0.156 0.000 2.503 481 L HA -0.083 4.255 4.340 -0.003 0.000 0.287 481 L C 1.352 178.034 176.870 -0.314 0.000 1.252 481 L CA -0.120 54.580 54.840 -0.234 0.000 0.835 481 L CB 0.863 42.752 42.059 -0.283 0.000 1.099 481 L HN 0.001 nan 8.230 nan 0.000 0.516 482 V N 1.570 121.254 119.914 -0.383 0.000 2.227 482 V HA -0.305 3.814 4.120 -0.003 0.000 0.238 482 V C 2.208 178.122 176.094 -0.300 0.000 1.039 482 V CA 2.098 64.180 62.300 -0.364 0.000 0.990 482 V CB -1.144 30.418 31.823 -0.436 0.000 0.635 482 V HN 1.093 nan 8.190 nan 0.000 0.453 483 H N 0.643 119.625 119.070 -0.146 0.000 2.492 483 H HA -0.181 4.374 4.556 -0.003 0.000 0.296 483 H C 1.887 177.163 175.328 -0.087 0.000 1.095 483 H CA 2.009 57.991 56.048 -0.110 0.000 1.281 483 H CB -0.574 29.141 29.762 -0.078 0.000 1.374 483 H HN 0.397 nan 8.280 nan 0.000 0.545 484 K N -0.082 120.144 120.400 -0.289 0.000 2.228 484 K HA -0.021 4.297 4.320 -0.003 0.000 0.202 484 K C 0.546 177.090 176.600 -0.093 0.000 1.051 484 K CA 0.834 57.061 56.287 -0.100 0.000 0.960 484 K CB 0.188 32.581 32.500 -0.179 0.000 0.743 484 K HN 0.276 nan 8.250 nan 0.000 0.458 485 N N 0.719 119.330 118.700 -0.148 0.000 2.320 485 N HA 0.062 4.801 4.740 -0.003 0.000 0.237 485 N C 0.584 175.995 175.510 -0.164 0.000 1.129 485 N CA -0.071 52.886 53.050 -0.156 0.000 0.854 485 N CB 0.409 38.791 38.487 -0.175 0.000 1.083 485 N HN 0.093 nan 8.380 nan 0.000 0.504 486 I N 0.609 121.101 120.570 -0.130 0.000 2.614 486 I HA -0.037 4.131 4.170 -0.003 0.000 0.258 486 I C -0.304 175.706 176.117 -0.178 0.000 1.189 486 I CA 0.979 62.196 61.300 -0.138 0.000 1.462 486 I CB -0.009 37.940 38.000 -0.085 0.000 1.092 486 I HN 0.019 nan 8.210 nan 0.000 0.442 487 I N -0.057 120.399 120.570 -0.191 0.000 2.306 487 I HA 0.208 4.376 4.170 -0.003 0.000 0.288 487 I C 0.518 176.493 176.117 -0.237 0.000 1.036 487 I CA -0.318 60.835 61.300 -0.245 0.000 1.221 487 I CB 0.636 38.475 38.000 -0.268 0.000 1.385 487 I HN -0.258 nan 8.210 nan 0.000 0.472 488 T N 8.650 123.072 114.554 -0.221 0.000 2.831 488 T HA 0.094 4.442 4.350 -0.003 0.000 0.291 488 T C -1.231 173.312 174.700 -0.260 0.000 0.981 488 T CA -0.433 61.540 62.100 -0.212 0.000 1.174 488 T CB 0.527 69.292 68.868 -0.171 0.000 0.929 488 T HN 0.536 nan 8.240 nan 0.000 0.532 489 P HA 0.029 nan 4.420 nan 0.000 0.242 489 P C 0.952 178.015 177.300 -0.395 0.000 1.197 489 P CA 0.345 63.210 63.100 -0.391 0.000 0.765 489 P CB 0.291 31.818 31.700 -0.288 0.000 0.936 490 R N -0.251 120.042 120.500 -0.345 0.000 2.039 490 R HA 0.004 4.342 4.340 -0.003 0.000 0.218 490 R C 2.140 178.303 176.300 -0.228 0.000 1.220 490 R CA 0.768 56.650 56.100 -0.363 0.000 0.993 490 R CB -0.693 29.228 30.300 -0.631 0.000 0.881 490 R HN 0.065 nan 8.270 nan 0.000 0.450 491 Y N -0.466 119.749 120.300 -0.140 0.000 2.314 491 Y HA 0.226 4.774 4.550 -0.003 0.000 0.294 491 Y C 1.107 176.858 175.900 -0.248 0.000 1.119 491 Y CA 0.080 58.090 58.100 -0.150 0.000 1.179 491 Y CB 0.399 38.781 38.460 -0.130 0.000 1.025 491 Y HN 0.532 nan 8.280 nan 0.000 0.541 492 G N 0.513 109.219 108.800 -0.157 0.000 2.467 492 G HA2 0.135 4.094 3.960 -0.003 0.000 0.242 492 G HA3 0.135 4.094 3.960 -0.003 0.000 0.242 492 G C -0.096 174.620 174.900 -0.306 0.000 1.127 492 G CA -0.182 44.773 45.100 -0.242 0.000 0.924 492 G HN 0.796 nan 8.290 nan 0.000 0.499 493 G N -0.403 108.203 108.800 -0.323 0.000 2.519 493 G HA2 0.788 4.746 3.960 -0.003 0.000 0.292 493 G HA3 0.788 4.746 3.960 -0.003 0.000 0.292 493 G C -3.227 171.433 174.900 -0.399 0.000 1.507 493 G CA -0.309 44.510 45.100 -0.468 0.000 0.806 493 G HN 0.385 nan 8.290 nan 0.000 0.523 494 P HA 0.149 nan 4.420 nan 0.000 0.264 494 P C 0.663 177.840 177.300 -0.204 0.000 1.229 494 P CA -0.067 62.836 63.100 -0.328 0.000 0.780 494 P CB 1.366 32.874 31.700 -0.319 0.000 0.808 495 I N 4.020 124.486 120.570 -0.172 0.000 3.030 495 I HA 0.100 4.268 4.170 -0.003 0.000 0.270 495 I C 0.749 176.788 176.117 -0.130 0.000 1.211 495 I CA 0.370 61.600 61.300 -0.116 0.000 1.479 495 I CB 0.281 38.224 38.000 -0.095 0.000 1.105 495 I HN 0.169 nan 8.210 nan 0.000 0.447 496 I N 1.991 122.464 120.570 -0.161 0.000 2.310 496 I HA 0.379 4.547 4.170 -0.003 0.000 0.287 496 I C 0.506 176.500 176.117 -0.206 0.000 1.073 496 I CA -0.387 60.810 61.300 -0.172 0.000 1.216 496 I CB 0.283 38.181 38.000 -0.170 0.000 1.415 496 I HN 0.129 nan 8.210 nan 0.000 0.480 497 G N 3.809 112.478 108.800 -0.218 0.000 2.788 497 G HA2 0.772 4.730 3.960 -0.003 0.000 0.293 497 G HA3 0.772 4.730 3.960 -0.003 0.000 0.293 497 G C -0.764 173.898 174.900 -0.396 0.000 1.305 497 G CA -0.681 44.256 45.100 -0.271 0.000 1.005 497 G HN 0.622 nan 8.290 nan 0.000 0.496 498 A N -1.043 121.492 122.820 -0.475 0.000 2.366 498 A HA 0.686 5.005 4.320 -0.003 0.000 0.249 498 A C 1.132 178.606 177.584 -0.182 0.000 1.084 498 A CA 0.756 52.456 52.037 -0.562 0.000 0.794 498 A CB 0.622 19.347 19.000 -0.458 0.000 1.034 498 A HN 1.636 nan 8.150 nan 0.000 0.491 499 A N -0.079 122.774 122.820 0.056 0.000 2.453 499 A HA 0.328 4.646 4.320 -0.003 0.000 0.225 499 A C 1.519 179.156 177.584 0.088 0.000 2.127 499 A CA 1.067 53.168 52.037 0.106 0.000 0.864 499 A CB -0.361 18.752 19.000 0.188 0.000 1.440 499 A HN 0.920 nan 8.150 nan 0.000 0.566 500 Q N -2.513 117.348 119.800 0.102 0.000 2.006 500 Q HA 0.125 4.463 4.340 -0.003 0.000 0.158 500 Q C 1.015 176.996 176.000 -0.031 0.000 0.530 500 Q CA 0.245 56.067 55.803 0.031 0.000 0.784 500 Q CB -0.275 28.485 28.738 0.036 0.000 1.031 500 Q HN 0.216 nan 8.270 nan 0.000 0.368 501 D N 0.910 121.240 120.400 -0.117 0.000 2.170 501 D HA -0.178 4.460 4.640 -0.003 0.000 0.193 501 D C 1.759 177.928 176.300 -0.218 0.000 1.004 501 D CA 1.674 55.544 54.000 -0.217 0.000 0.860 501 D CB -0.299 40.316 40.800 -0.308 0.000 0.931 501 D HN 0.264 nan 8.370 nan 0.000 0.448 502 Y N 0.615 120.885 120.300 -0.049 0.000 2.097 502 Y HA -0.130 4.418 4.550 -0.003 0.000 0.282 502 Y C 2.442 178.167 175.900 -0.292 0.000 1.152 502 Y CA 1.151 59.192 58.100 -0.100 0.000 1.136 502 Y CB -0.794 37.616 38.460 -0.084 0.000 0.975 502 Y HN 0.096 nan 8.280 nan 0.000 0.498 503 I N -2.452 118.105 120.570 -0.022 0.000 2.928 503 I HA -0.090 4.079 4.170 -0.003 0.000 0.266 503 I C 2.241 178.347 176.117 -0.017 0.000 1.234 503 I CA 1.658 62.911 61.300 -0.078 0.000 1.483 503 I CB -0.247 37.731 38.000 -0.037 0.000 1.097 503 I HN 0.146 nan 8.210 nan 0.000 0.455 504 S N 1.311 116.984 115.700 -0.044 0.000 2.395 504 S HA 0.052 4.520 4.470 -0.003 0.000 0.225 504 S C 2.064 176.606 174.600 -0.096 0.000 1.027 504 S CA 1.111 59.265 58.200 -0.076 0.000 0.965 504 S CB -0.722 62.276 63.200 -0.336 0.000 0.812 504 S HN 0.629 nan 8.310 nan 0.000 0.482 505 G N 0.729 109.481 108.800 -0.080 0.000 2.448 505 G HA2 0.141 4.099 3.960 -0.003 0.000 0.218 505 G HA3 0.141 4.099 3.960 -0.003 0.000 0.218 505 G C 1.598 176.672 174.900 0.289 0.000 1.135 505 G CA 0.796 45.969 45.100 0.123 0.000 0.784 505 G HN 0.661 nan 8.290 nan 0.000 0.543 506 A N 0.772 123.639 122.820 0.078 0.000 1.863 506 A HA -0.017 4.301 4.320 -0.003 0.000 0.218 506 A C 1.411 179.221 177.584 0.377 0.000 1.233 506 A CA 1.375 53.486 52.037 0.124 0.000 0.655 506 A CB -1.075 17.882 19.000 -0.072 0.000 0.839 506 A HN 0.745 nan 8.150 nan 0.000 0.454 507 Y N -3.464 116.906 120.300 0.118 0.000 2.326 507 Y HA 0.520 5.068 4.550 -0.003 0.000 0.324 507 Y C 0.850 176.824 175.900 0.123 0.000 1.291 507 Y CA -0.763 57.403 58.100 0.110 0.000 1.348 507 Y CB 0.712 39.230 38.460 0.096 0.000 1.294 507 Y HN 0.343 nan 8.280 nan 0.000 0.525 508 L N -0.096 121.084 121.223 -0.072 0.000 2.054 508 L HA -0.330 4.008 4.340 -0.003 0.000 0.492 508 L C 1.364 178.296 176.870 0.104 0.000 0.734 508 L CA 1.011 55.917 54.840 0.110 0.000 3.317 508 L CB -1.364 40.841 42.059 0.244 0.000 0.604 508 L HN 0.756 nan 8.230 nan 0.000 0.796 509 L N 0.322 121.453 121.223 -0.153 0.000 2.270 509 L HA 0.023 4.361 4.340 -0.003 0.000 0.210 509 L C 2.212 178.917 176.870 -0.275 0.000 1.104 509 L CA 2.345 56.773 54.840 -0.687 0.000 0.804 509 L CB 0.021 41.734 42.059 -0.576 0.000 0.937 509 L HN 0.589 nan 8.230 nan 0.000 0.450 510 T N -3.383 111.158 114.554 -0.021 0.000 3.023 510 T HA 0.196 4.544 4.350 -0.003 0.000 0.253 510 T C 0.689 175.446 174.700 0.095 0.000 1.038 510 T CA 0.326 62.434 62.100 0.014 0.000 0.962 510 T CB -0.866 68.019 68.868 0.028 0.000 1.018 510 T HN 0.100 nan 8.240 nan 0.000 0.521 511 V N 0.875 120.876 119.914 0.144 0.000 3.332 511 V HA 0.260 4.379 4.120 -0.003 0.000 0.305 511 V C 1.555 177.722 176.094 0.122 0.000 1.114 511 V CA -0.551 61.856 62.300 0.177 0.000 1.194 511 V CB 0.189 32.127 31.823 0.192 0.000 1.027 511 V HN 0.233 nan 8.190 nan 0.000 0.492 512 K N 0.683 121.164 120.400 0.135 0.000 2.063 512 K HA -0.125 4.193 4.320 -0.003 0.000 0.208 512 K C 2.053 178.702 176.600 0.082 0.000 1.048 512 K CA 2.014 58.361 56.287 0.100 0.000 0.928 512 K CB -0.590 31.972 32.500 0.105 0.000 0.713 512 K HN 0.886 nan 8.250 nan 0.000 0.442 513 T N 1.161 115.779 114.554 0.106 0.000 3.025 513 T HA -0.097 4.251 4.350 -0.003 0.000 0.270 513 T C 1.504 176.253 174.700 0.082 0.000 1.126 513 T CA 1.362 63.517 62.100 0.090 0.000 1.105 513 T CB -0.337 68.609 68.868 0.130 0.000 0.884 513 T HN 0.351 nan 8.240 nan 0.000 0.522 514 T N 1.518 116.126 114.554 0.088 0.000 2.496 514 T HA -0.068 4.280 4.350 -0.003 0.000 0.254 514 T C 0.777 175.543 174.700 0.109 0.000 1.161 514 T CA 0.573 62.739 62.100 0.110 0.000 1.231 514 T CB -0.529 68.353 68.868 0.023 0.000 0.866 514 T HN 0.311 nan 8.240 nan 0.000 0.396 515 L N 0.723 121.991 121.223 0.075 0.000 3.162 515 L HA -0.105 4.233 4.340 -0.003 0.000 0.673 515 L C -1.092 175.915 176.870 0.228 0.000 1.045 515 L CA -0.286 54.597 54.840 0.071 0.000 1.297 515 L CB -0.790 41.192 42.059 -0.129 0.000 1.732 515 L HN 0.182 nan 8.230 nan 0.000 0.855 516 L N 3.701 125.112 121.223 0.314 0.000 2.349 516 L HA 0.434 4.772 4.340 -0.003 0.000 0.275 516 L C 1.213 178.358 176.870 0.458 0.000 1.115 516 L CA 0.429 55.490 54.840 0.368 0.000 0.820 516 L CB 1.158 43.389 42.059 0.287 0.000 1.135 516 L HN 0.490 nan 8.230 nan 0.000 0.445 517 T N 2.361 117.117 114.554 0.337 0.000 2.802 517 T HA 0.070 4.418 4.350 -0.003 0.000 0.305 517 T C 1.393 176.173 174.700 0.133 0.000 1.053 517 T CA -0.497 61.663 62.100 0.100 0.000 1.058 517 T CB 0.525 69.447 68.868 0.088 0.000 0.988 517 T HN 0.646 nan 8.240 nan 0.000 0.539 518 K N 1.512 121.928 120.400 0.027 0.000 2.148 518 K HA -0.090 4.228 4.320 -0.003 0.000 0.204 518 K C 1.611 178.275 176.600 0.106 0.000 1.050 518 K CA 1.280 57.665 56.287 0.165 0.000 0.942 518 K CB 0.023 32.548 32.500 0.042 0.000 0.724 518 K HN 0.597 nan 8.250 nan 0.000 0.446 519 E N 1.527 121.759 120.200 0.054 0.000 2.051 519 E HA -0.117 4.231 4.350 -0.003 0.000 0.189 519 E C 2.040 178.675 176.600 0.058 0.000 0.979 519 E CA 0.913 57.340 56.400 0.045 0.000 0.803 519 E CB 0.046 29.764 29.700 0.029 0.000 0.761 519 E HN 0.426 nan 8.360 nan 0.000 0.451 520 E N 1.246 121.496 120.200 0.084 0.000 2.023 520 E HA -0.234 4.114 4.350 -0.003 0.000 0.196 520 E C 2.162 178.821 176.600 0.098 0.000 1.003 520 E CA 1.096 57.560 56.400 0.107 0.000 0.809 520 E CB -0.249 29.546 29.700 0.158 0.000 0.755 520 E HN 0.181 nan 8.360 nan 0.000 0.449 521 A N 1.562 124.441 122.820 0.099 0.000 1.859 521 A HA -0.349 3.969 4.320 -0.003 0.000 0.218 521 A C 2.133 179.690 177.584 -0.046 0.000 1.209 521 A CA 2.169 54.211 52.037 0.008 0.000 0.639 521 A CB -0.890 18.052 19.000 -0.096 0.000 0.835 521 A HN 0.252 nan 8.150 nan 0.000 0.450 522 Q N -1.420 118.351 119.800 -0.049 0.000 2.170 522 Q HA -0.245 4.093 4.340 -0.003 0.000 0.203 522 Q C 2.321 178.316 176.000 -0.008 0.000 0.976 522 Q CA 1.558 57.332 55.803 -0.048 0.000 0.858 522 Q CB -0.136 28.581 28.738 -0.034 0.000 0.907 522 Q HN 0.839 nan 8.270 nan 0.000 0.433 523 Q N 0.655 120.465 119.800 0.017 0.000 2.124 523 Q HA -0.100 4.238 4.340 -0.003 0.000 0.202 523 Q C 0.317 176.340 176.000 0.038 0.000 0.977 523 Q CA 0.604 56.425 55.803 0.030 0.000 0.850 523 Q CB 0.087 28.849 28.738 0.041 0.000 0.901 523 Q HN 0.360 nan 8.270 nan 0.000 0.429 524 I N 2.285 122.883 120.570 0.048 0.000 2.800 524 I HA -0.113 4.055 4.170 -0.003 0.000 0.309 524 I C -0.160 175.979 176.117 0.035 0.000 1.182 524 I CA 0.350 61.684 61.300 0.056 0.000 1.794 524 I CB -0.013 38.029 38.000 0.069 0.000 1.548 524 I HN 0.270 nan 8.210 nan 0.000 0.850 525 L N 4.624 125.872 121.223 0.041 0.000 3.035 525 L HA 0.222 4.561 4.340 -0.003 0.000 0.338 525 L C 1.267 178.164 176.870 0.045 0.000 1.292 525 L CA 0.233 55.102 54.840 0.047 0.000 0.764 525 L CB 0.872 42.951 42.059 0.034 0.000 1.187 525 L HN 0.489 nan 8.230 nan 0.000 0.574 526 G N 0.510 109.331 108.800 0.036 0.000 3.318 526 G HA2 0.218 4.176 3.960 -0.003 0.000 0.230 526 G HA3 0.218 4.176 3.960 -0.003 0.000 0.230 526 G C 0.295 175.203 174.900 0.012 0.000 1.317 526 G CA 0.167 45.283 45.100 0.027 0.000 1.197 526 G HN 0.125 nan 8.290 nan 0.000 0.514 527 V N 0.131 120.065 119.914 0.033 0.000 2.427 527 V HA 0.633 4.751 4.120 -0.003 0.000 0.286 527 V C 1.039 177.183 176.094 0.084 0.000 1.034 527 V CA -0.567 61.747 62.300 0.024 0.000 0.893 527 V CB 0.888 32.778 31.823 0.111 0.000 0.982 527 V HN 0.316 nan 8.190 nan 0.000 0.452 528 A N 3.166 126.035 122.820 0.081 0.000 2.961 528 A HA -0.066 4.253 4.320 -0.003 0.000 0.170 528 A C 1.481 179.208 177.584 0.238 0.000 1.374 528 A CA 1.252 53.376 52.037 0.144 0.000 0.794 528 A CB -0.708 18.373 19.000 0.136 0.000 1.008 528 A HN 0.907 nan 8.150 nan 0.000 0.519 529 D N -0.609 120.000 120.400 0.348 0.000 2.389 529 D HA 0.000 4.639 4.640 -0.003 0.000 0.250 529 D C 0.383 176.874 176.300 0.318 0.000 1.136 529 D CA 0.229 54.376 54.000 0.244 0.000 0.945 529 D CB -0.850 39.981 40.800 0.053 0.000 0.890 529 D HN 0.161 nan 8.370 nan 0.000 0.525 530 V N 1.412 121.616 119.914 0.483 0.000 2.536 530 V HA -0.135 3.983 4.120 -0.003 0.000 0.287 530 V C 1.383 177.601 176.094 0.206 0.000 0.979 530 V CA 0.514 63.096 62.300 0.470 0.000 1.161 530 V CB 0.051 32.111 31.823 0.394 0.000 0.915 530 V HN 0.229 nan 8.190 nan 0.000 0.467 531 K N 5.520 125.996 120.400 0.127 0.000 2.160 531 K HA -0.137 4.181 4.320 -0.003 0.000 0.206 531 K C 1.277 177.884 176.600 0.012 0.000 1.047 531 K CA 1.738 58.037 56.287 0.021 0.000 0.930 531 K CB -0.068 32.412 32.500 -0.033 0.000 0.720 531 K HN 0.850 nan 8.250 nan 0.000 0.450 532 I N -0.644 119.932 120.570 0.010 0.000 5.435 532 I HA -0.257 3.912 4.170 -0.003 0.000 0.148 532 I C -0.795 175.292 176.117 -0.050 0.000 1.813 532 I CA 0.269 61.559 61.300 -0.017 0.000 2.026 532 I CB -1.549 36.453 38.000 0.003 0.000 3.342 532 I HN 0.203 nan 8.210 nan 0.000 0.170 533 D N 4.498 124.868 120.400 -0.050 0.000 2.660 533 D HA 0.004 4.642 4.640 -0.003 0.000 0.253 533 D C 0.871 177.133 176.300 -0.065 0.000 1.256 533 D CA 0.426 54.395 54.000 -0.051 0.000 0.914 533 D CB 0.314 41.085 40.800 -0.049 0.000 1.137 533 D HN 0.198 nan 8.370 nan 0.000 0.542 534 L N 2.310 123.504 121.223 -0.047 0.000 3.574 534 L HA -0.170 4.168 4.340 -0.003 0.000 0.416 534 L C 0.633 177.476 176.870 -0.045 0.000 1.112 534 L CA 1.042 55.858 54.840 -0.039 0.000 0.745 534 L CB -0.335 41.718 42.059 -0.009 0.000 1.110 534 L HN 0.434 nan 8.230 nan 0.000 0.747 535 G N 5.330 114.087 108.800 -0.071 0.000 2.372 535 G HA2 0.364 4.322 3.960 -0.003 0.000 0.283 535 G HA3 0.364 4.322 3.960 -0.003 0.000 0.283 535 G C -0.395 174.617 174.900 0.186 0.000 1.177 535 G CA -0.541 44.547 45.100 -0.020 0.000 0.842 535 G HN 0.808 nan 8.290 nan 0.000 0.503 536 E N 2.963 123.265 120.200 0.169 0.000 1.993 536 E HA 0.200 4.549 4.350 -0.003 0.000 0.271 536 E C -2.079 174.607 176.600 0.144 0.000 1.008 536 E CA -1.440 55.045 56.400 0.142 0.000 0.814 536 E CB 0.999 30.738 29.700 0.066 0.000 1.098 536 E HN 0.294 nan 8.360 nan 0.000 0.407 537 P HA -0.223 nan 4.420 nan 0.000 0.263 537 P C 0.219 177.460 177.300 -0.098 0.000 1.145 537 P CA 0.369 63.306 63.100 -0.272 0.000 0.755 537 P CB 0.692 32.158 31.700 -0.390 0.000 0.746 538 A N 3.883 126.668 122.820 -0.057 0.000 1.872 538 A HA -0.044 4.274 4.320 -0.003 0.000 0.214 538 A C 0.909 178.492 177.584 -0.003 0.000 1.187 538 A CA 1.157 53.207 52.037 0.022 0.000 0.614 538 A CB -0.436 18.612 19.000 0.080 0.000 0.826 538 A HN 0.509 nan 8.150 nan 0.000 0.442 539 I N 0.028 120.589 120.570 -0.015 0.000 2.315 539 I HA 0.290 4.458 4.170 -0.003 0.000 0.291 539 I C 0.522 176.632 176.117 -0.010 0.000 1.006 539 I CA 0.164 61.474 61.300 0.016 0.000 1.265 539 I CB 1.650 39.694 38.000 0.074 0.000 1.387 539 I HN 0.165 nan 8.210 nan 0.000 0.475 540 L N 5.462 126.681 121.223 -0.007 0.000 2.701 540 L HA 0.370 4.709 4.340 -0.003 0.000 0.238 540 L C 1.774 178.645 176.870 0.002 0.000 1.106 540 L CA 0.086 54.915 54.840 -0.020 0.000 0.898 540 L CB -0.123 41.924 42.059 -0.020 0.000 1.188 540 L HN 0.760 nan 8.230 nan 0.000 0.508 541 A N 1.296 124.127 122.820 0.019 0.000 3.291 541 A HA 0.043 4.361 4.320 -0.003 0.000 0.157 541 A C -1.585 176.020 177.584 0.033 0.000 0.779 541 A CA 0.349 52.400 52.037 0.023 0.000 1.190 541 A CB -1.838 17.177 19.000 0.023 0.000 0.838 541 A HN 0.092 nan 8.150 nan 0.000 0.524 542 P HA 0.388 nan 4.420 nan 0.000 0.271 542 P C 0.291 177.655 177.300 0.106 0.000 1.226 542 P CA 0.140 63.274 63.100 0.058 0.000 0.765 542 P CB 0.543 32.274 31.700 0.053 0.000 0.835 543 R N 1.394 121.934 120.500 0.066 0.000 3.619 543 R HA -0.153 4.186 4.340 -0.003 0.000 0.573 543 R C -0.528 175.759 176.300 -0.022 0.000 0.241 543 R CA 0.913 57.029 56.100 0.027 0.000 1.771 543 R CB -0.397 29.958 30.300 0.091 0.000 0.954 543 R HN 0.501 nan 8.270 nan 0.000 0.588 544 E N 0.619 120.684 120.200 -0.226 0.000 2.171 544 E HA 0.406 4.754 4.350 -0.003 0.000 0.271 544 E C -1.157 175.084 176.600 -0.599 0.000 0.916 544 E CA -0.285 55.931 56.400 -0.306 0.000 0.774 544 E CB 1.543 31.069 29.700 -0.291 0.000 1.128 544 E HN 0.357 nan 8.360 nan 0.000 0.403 545 Y N 0.538 120.657 120.300 -0.302 0.000 2.581 545 Y HA 0.327 4.875 4.550 -0.003 0.000 0.337 545 Y C -1.104 174.530 175.900 -0.444 0.000 1.108 545 Y CA -0.996 56.934 58.100 -0.283 0.000 1.033 545 Y CB 1.720 40.123 38.460 -0.095 0.000 1.318 545 Y HN 0.383 nan 8.280 nan 0.000 0.459 546 Y N -0.008 120.396 120.300 0.174 0.000 2.409 546 Y HA 0.557 5.105 4.550 -0.003 0.000 0.343 546 Y C 0.190 176.139 175.900 0.081 0.000 0.973 546 Y CA -1.416 56.735 58.100 0.084 0.000 1.064 546 Y CB 1.714 40.189 38.460 0.025 0.000 1.207 546 Y HN 0.488 nan 8.280 nan 0.000 0.452 547 T N -1.051 113.611 114.554 0.179 0.000 2.882 547 T HA 0.262 4.610 4.350 -0.003 0.000 0.287 547 T C 1.380 176.102 174.700 0.038 0.000 1.014 547 T CA -0.182 61.973 62.100 0.092 0.000 1.049 547 T CB 1.397 70.296 68.868 0.052 0.000 1.001 547 T HN 0.937 nan 8.240 nan 0.000 0.525 548 G N 0.308 109.086 108.800 -0.038 0.000 2.408 548 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.217 548 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.217 548 G C 1.400 176.207 174.900 -0.154 0.000 1.150 548 G CA 0.272 45.278 45.100 -0.157 0.000 0.776 548 G HN 0.724 nan 8.290 nan 0.000 0.542 549 K N -0.049 120.295 120.400 -0.094 0.000 2.160 549 K HA -0.190 4.128 4.320 -0.003 0.000 0.206 549 K C 2.475 179.024 176.600 -0.085 0.000 1.047 549 K CA 1.579 57.812 56.287 -0.089 0.000 0.930 549 K CB -0.087 32.403 32.500 -0.017 0.000 0.720 549 K HN 0.514 nan 8.250 nan 0.000 0.450 550 Q N 0.844 120.613 119.800 -0.052 0.000 1.942 550 Q HA -0.165 4.173 4.340 -0.003 0.000 0.203 550 Q C 2.002 177.923 176.000 -0.130 0.000 0.987 550 Q CA 1.922 57.696 55.803 -0.047 0.000 0.844 550 Q CB -0.491 28.266 28.738 0.031 0.000 0.911 550 Q HN 0.122 nan 8.270 nan 0.000 0.423 551 V N 0.989 120.800 119.914 -0.171 0.000 2.370 551 V HA -0.273 3.845 4.120 -0.003 0.000 0.252 551 V C 2.232 178.104 176.094 -0.370 0.000 1.068 551 V CA 2.246 64.381 62.300 -0.275 0.000 1.061 551 V CB -0.654 31.011 31.823 -0.263 0.000 0.656 551 V HN 0.651 nan 8.190 nan 0.000 0.455 552 I N -0.968 119.427 120.570 -0.292 0.000 2.761 552 I HA -0.006 4.162 4.170 -0.003 0.000 0.261 552 I C 2.430 178.452 176.117 -0.158 0.000 1.198 552 I CA 1.974 63.137 61.300 -0.229 0.000 1.482 552 I CB -1.028 36.812 38.000 -0.266 0.000 1.100 552 I HN 0.205 nan 8.210 nan 0.000 0.445 553 S N 1.382 116.994 115.700 -0.146 0.000 2.440 553 S HA -0.104 4.364 4.470 -0.003 0.000 0.238 553 S C 2.210 176.767 174.600 -0.072 0.000 1.010 553 S CA 1.119 59.287 58.200 -0.054 0.000 0.972 553 S CB -0.605 62.574 63.200 -0.036 0.000 0.774 553 S HN 0.689 nan 8.310 nan 0.000 0.501 554 A N 0.183 122.874 122.820 -0.215 0.000 1.969 554 A HA 0.125 4.443 4.320 -0.003 0.000 0.218 554 A C 1.644 179.142 177.584 -0.143 0.000 1.169 554 A CA 1.090 52.971 52.037 -0.260 0.000 0.635 554 A CB -0.758 17.970 19.000 -0.454 0.000 0.810 554 A HN 0.617 nan 8.150 nan 0.000 0.445 555 F N -0.247 119.738 119.950 0.058 0.000 2.615 555 F HA 0.262 4.788 4.527 -0.003 0.000 0.297 555 F C 0.819 176.771 175.800 0.254 0.000 1.124 555 F CA -0.109 57.995 58.000 0.174 0.000 1.451 555 F CB -0.301 38.650 39.000 -0.081 0.000 1.103 555 F HN -0.002 nan 8.300 nan 0.000 0.569 556 L N 1.875 123.263 121.223 0.275 0.000 2.326 556 L HA 0.291 4.629 4.340 -0.003 0.000 0.278 556 L C -2.111 174.777 176.870 0.029 0.000 1.092 556 L CA -2.005 52.938 54.840 0.172 0.000 0.810 556 L CB 0.799 42.982 42.059 0.207 0.000 1.153 556 L HN -0.268 nan 8.230 nan 0.000 0.439 557 P HA -0.011 nan 4.420 nan 0.000 0.264 557 P C -0.335 176.938 177.300 -0.045 0.000 1.193 557 P CA -0.248 62.664 63.100 -0.315 0.000 0.763 557 P CB 0.256 31.469 31.700 -0.812 0.000 0.810 558 K N 2.069 122.449 120.400 -0.033 0.000 2.665 558 K HA -0.006 4.312 4.320 -0.003 0.000 0.214 558 K C 0.036 176.649 176.600 0.021 0.000 1.032 558 K CA 0.506 56.799 56.287 0.010 0.000 1.198 558 K CB -0.393 32.100 32.500 -0.013 0.000 0.941 558 K HN 0.434 nan 8.250 nan 0.000 0.491 559 D N -0.609 119.835 120.400 0.072 0.000 2.539 559 D HA -0.007 4.631 4.640 -0.003 0.000 0.232 559 D C -0.408 175.961 176.300 0.115 0.000 1.256 559 D CA -0.658 53.374 54.000 0.053 0.000 0.810 559 D CB -0.387 40.454 40.800 0.067 0.000 1.090 559 D HN 0.119 nan 8.370 nan 0.000 0.519 560 F N 2.114 122.088 119.950 0.039 0.000 2.404 560 F HA 0.546 5.071 4.527 -0.003 0.000 0.345 560 F C -0.791 175.044 175.800 0.059 0.000 1.110 560 F CA -0.523 57.547 58.000 0.116 0.000 1.130 560 F CB 0.773 39.887 39.000 0.190 0.000 1.129 560 F HN -0.242 nan 8.300 nan 0.000 0.500 561 N N 5.882 124.124 118.700 -0.763 0.000 2.258 561 N HA 0.567 5.305 4.740 -0.003 0.000 0.299 561 N C -2.014 173.093 175.510 -0.671 0.000 1.047 561 N CA -0.641 52.019 53.050 -0.650 0.000 0.814 561 N CB 2.172 40.418 38.487 -0.401 0.000 1.413 561 N HN 0.521 nan 8.380 nan 0.000 0.478 562 F N 0.847 120.436 119.950 -0.603 0.000 2.588 562 F HA 0.419 4.944 4.527 -0.003 0.000 0.314 562 F C -1.280 174.400 175.800 -0.201 0.000 1.134 562 F CA -0.491 57.360 58.000 -0.249 0.000 0.961 562 F CB 1.412 40.342 39.000 -0.117 0.000 1.239 562 F HN 0.545 nan 8.300 nan 0.000 0.448 563 H N 3.032 121.753 119.070 -0.581 0.000 2.466 563 H HA 0.797 5.351 4.556 -0.003 0.000 0.338 563 H C 0.062 174.702 175.328 -1.147 0.000 1.091 563 H CA -0.447 55.238 56.048 -0.606 0.000 1.207 563 H CB 1.807 31.489 29.762 -0.133 0.000 1.466 563 H HN 0.947 nan 8.280 nan 0.000 0.493 564 G N 1.719 110.026 108.800 -0.822 0.000 2.368 564 G HA2 0.193 4.151 3.960 -0.003 0.000 0.293 564 G HA3 0.193 4.151 3.960 -0.003 0.000 0.293 564 G C -1.970 172.814 174.900 -0.193 0.000 1.467 564 G CA -0.937 43.928 45.100 -0.391 0.000 0.804 564 G HN 0.574 nan 8.290 nan 0.000 0.535 565 Q N 0.017 119.934 119.800 0.196 0.000 2.316 565 Q HA 0.738 5.076 4.340 -0.003 0.000 0.264 565 Q C 0.363 176.463 176.000 0.166 0.000 0.987 565 Q CA -0.297 55.674 55.803 0.280 0.000 0.852 565 Q CB 1.718 30.650 28.738 0.324 0.000 1.287 565 Q HN 1.127 nan 8.270 nan 0.000 0.448 566 A N 2.962 125.856 122.820 0.124 0.000 2.260 566 A HA 0.121 4.439 4.320 -0.003 0.000 0.278 566 A C 0.525 178.114 177.584 0.009 0.000 1.269 566 A CA 0.093 52.158 52.037 0.046 0.000 0.824 566 A CB 0.102 19.114 19.000 0.020 0.000 1.238 566 A HN 1.010 nan 8.150 nan 0.000 0.507 567 N N -1.680 116.989 118.700 -0.051 0.000 2.416 567 N HA -0.081 4.657 4.740 -0.003 0.000 0.177 567 N C 1.213 176.670 175.510 -0.088 0.000 1.036 567 N CA 1.361 54.370 53.050 -0.069 0.000 0.901 567 N CB -0.165 38.265 38.487 -0.095 0.000 0.976 567 N HN 0.275 nan 8.380 nan 0.000 0.444 568 V N -0.679 119.162 119.914 -0.122 0.000 2.515 568 V HA -0.061 4.057 4.120 -0.003 0.000 0.250 568 V C 1.198 177.260 176.094 -0.055 0.000 1.058 568 V CA 0.961 63.185 62.300 -0.128 0.000 1.064 568 V CB -0.832 30.878 31.823 -0.187 0.000 0.675 568 V HN 0.254 nan 8.190 nan 0.000 0.461 569 S N 1.663 117.360 115.700 -0.006 0.000 3.355 569 S HA 0.251 4.719 4.470 -0.003 0.000 0.293 569 S C 0.185 174.790 174.600 0.009 0.000 1.197 569 S CA 0.339 58.555 58.200 0.026 0.000 1.117 569 S CB -0.983 62.270 63.200 0.087 0.000 1.587 569 S HN 0.818 nan 8.310 nan 0.000 0.536 570 S N 2.282 117.975 115.700 -0.013 0.000 2.605 570 S HA 0.693 5.161 4.470 -0.003 0.000 0.279 570 S C 0.212 174.807 174.600 -0.008 0.000 1.166 570 S CA -0.342 57.852 58.200 -0.009 0.000 0.975 570 S CB 0.911 64.098 63.200 -0.022 0.000 1.111 570 S HN 1.282 nan 8.310 nan 0.000 0.465 571 G N 4.414 113.217 108.800 0.005 0.000 2.669 571 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.250 571 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.250 571 G C -1.559 173.344 174.900 0.005 0.000 1.247 571 G CA 0.137 45.247 45.100 0.016 0.000 0.958 571 G HN 0.855 nan 8.290 nan 0.000 0.559 572 P HA 0.041 nan 4.420 nan 0.000 0.221 572 P C 1.407 178.613 177.300 -0.156 0.000 1.150 572 P CA 1.152 64.237 63.100 -0.024 0.000 0.800 572 P CB -0.076 31.618 31.700 -0.010 0.000 0.787 573 R N -0.860 119.493 120.500 -0.245 0.000 2.317 573 R HA 0.247 4.585 4.340 -0.003 0.000 0.208 573 R C 1.078 177.317 176.300 -0.101 0.000 0.914 573 R CA -0.308 55.497 56.100 -0.492 0.000 1.060 573 R CB -0.626 29.487 30.300 -0.312 0.000 1.015 573 R HN 0.198 nan 8.270 nan 0.000 0.498 574 L N -0.206 121.016 121.223 -0.003 0.000 2.615 574 L HA -0.238 4.100 4.340 -0.003 0.000 0.284 574 L C 0.344 177.282 176.870 0.113 0.000 1.237 574 L CA 0.659 55.532 54.840 0.056 0.000 0.905 574 L CB 0.600 42.684 42.059 0.040 0.000 1.149 574 L HN 0.430 nan 8.230 nan 0.000 0.499 575 C N 2.849 122.204 119.300 0.093 0.000 2.544 575 C HA 0.110 4.568 4.460 -0.003 0.000 0.475 575 C C 1.880 176.810 174.990 -0.100 0.000 1.360 575 C CA -0.094 58.972 59.018 0.080 0.000 2.555 575 C CB 0.049 27.902 27.740 0.188 0.000 3.012 575 C HN 1.109 nan 8.230 nan 0.000 0.552 576 K N -0.183 120.101 120.400 -0.194 0.000 9.851 576 K HA -0.244 4.074 4.320 -0.003 0.000 0.510 576 K C -0.047 176.022 176.600 -0.884 0.000 0.393 576 K CA 2.172 58.204 56.287 -0.424 0.000 1.926 576 K CB -1.027 31.353 32.500 -0.201 0.000 0.782 576 K HN 0.440 nan 8.250 nan 0.000 1.104 577 N N 0.391 118.745 118.700 -0.578 0.000 2.466 577 N HA 0.038 4.776 4.740 -0.003 0.000 0.294 577 N C 0.565 175.887 175.510 -0.313 0.000 1.129 577 N CA 0.081 52.843 53.050 -0.480 0.000 0.931 577 N CB 1.416 39.771 38.487 -0.219 0.000 1.193 577 N HN 0.203 nan 8.380 nan 0.000 0.500 578 E N -0.552 119.603 120.200 -0.075 0.000 2.331 578 E HA -0.200 4.148 4.350 -0.003 0.000 0.199 578 E C -0.284 176.377 176.600 0.102 0.000 1.008 578 E CA 0.762 57.277 56.400 0.191 0.000 0.843 578 E CB -0.234 29.596 29.700 0.216 0.000 0.761 578 E HN 0.436 nan 8.360 nan 0.000 0.507 579 D N 0.700 121.111 120.400 0.019 0.000 2.338 579 D HA 0.084 4.722 4.640 -0.003 0.000 0.255 579 D C -1.423 174.882 176.300 0.007 0.000 1.237 579 D CA -0.294 53.712 54.000 0.010 0.000 0.883 579 D CB 0.259 41.050 40.800 -0.015 0.000 1.087 579 D HN 0.002 nan 8.370 nan 0.000 0.485 580 C N 6.822 126.138 119.300 0.027 0.000 2.727 580 C HA 0.246 4.704 4.460 -0.003 0.000 0.369 580 C C -1.091 173.877 174.990 -0.036 0.000 1.067 580 C CA -1.033 57.996 59.018 0.017 0.000 1.273 580 C CB 1.684 29.485 27.740 0.102 0.000 1.778 580 C HN 0.587 nan 8.230 nan 0.000 0.467 581 P HA -0.177 nan 4.420 nan 0.000 0.222 581 P C 0.220 177.339 177.300 -0.301 0.000 1.157 581 P CA 1.717 64.625 63.100 -0.321 0.000 0.905 581 P CB -0.044 31.281 31.700 -0.626 0.000 0.792 582 H N -1.862 117.272 119.070 0.106 0.000 2.502 582 H HA 0.164 4.718 4.556 -0.003 0.000 0.338 582 H C 0.310 175.725 175.328 0.144 0.000 1.155 582 H CA -0.693 55.439 56.048 0.139 0.000 1.237 582 H CB 0.726 30.573 29.762 0.141 0.000 1.534 582 H HN -0.082 nan 8.280 nan 0.000 0.523 583 D N 0.862 121.433 120.400 0.284 0.000 2.332 583 D HA -0.062 4.576 4.640 -0.003 0.000 0.244 583 D C 0.923 177.352 176.300 0.214 0.000 1.136 583 D CA 0.262 54.397 54.000 0.225 0.000 0.884 583 D CB 0.097 41.030 40.800 0.221 0.000 0.906 583 D HN 0.417 nan 8.370 nan 0.000 0.520 584 S N -0.593 115.244 115.700 0.229 0.000 2.632 584 S HA 0.097 4.565 4.470 -0.003 0.000 0.254 584 S C -0.313 174.446 174.600 0.265 0.000 1.291 584 S CA -0.443 57.878 58.200 0.202 0.000 0.974 584 S CB 0.079 63.392 63.200 0.189 0.000 1.016 584 S HN 0.290 nan 8.310 nan 0.000 0.579 585 Y N -0.284 120.084 120.300 0.114 0.000 2.634 585 Y HA -0.165 4.383 4.550 -0.003 0.000 0.072 585 Y C -0.691 175.297 175.900 0.146 0.000 1.791 585 Y CA 0.438 58.607 58.100 0.115 0.000 1.315 585 Y CB -1.281 37.232 38.460 0.088 0.000 1.961 585 Y HN 0.459 nan 8.280 nan 0.000 0.276 586 V N 6.531 126.275 119.914 -0.283 0.000 2.546 586 V HA 0.563 4.682 4.120 -0.003 0.000 0.284 586 V C 0.119 176.084 176.094 -0.214 0.000 1.050 586 V CA -0.597 61.651 62.300 -0.085 0.000 0.981 586 V CB 1.445 33.344 31.823 0.127 0.000 0.990 586 V HN 0.534 nan 8.190 nan 0.000 0.474 587 V N 5.814 125.722 119.914 -0.011 0.000 2.531 587 V HA 0.547 4.666 4.120 -0.003 0.000 0.301 587 V C -0.385 175.724 176.094 0.026 0.000 1.034 587 V CA -0.328 61.971 62.300 -0.002 0.000 0.865 587 V CB 1.724 33.602 31.823 0.092 0.000 0.995 587 V HN 0.737 nan 8.190 nan 0.000 0.424 588 I N 4.764 125.300 120.570 -0.057 0.000 2.476 588 I HA 0.456 4.624 4.170 -0.003 0.000 0.281 588 I C -0.425 175.597 176.117 -0.159 0.000 1.040 588 I CA -0.406 60.893 61.300 -0.002 0.000 1.094 588 I CB 1.671 39.754 38.000 0.138 0.000 1.219 588 I HN 0.503 nan 8.210 nan 0.000 0.450 589 K N 5.676 126.010 120.400 -0.110 0.000 2.358 589 K HA 0.414 4.732 4.320 -0.003 0.000 0.260 589 K C -0.382 176.155 176.600 -0.105 0.000 0.956 589 K CA -0.772 55.413 56.287 -0.170 0.000 0.834 589 K CB 1.186 33.585 32.500 -0.168 0.000 1.102 589 K HN 0.498 nan 8.250 nan 0.000 0.431 590 N N 1.668 120.292 118.700 -0.127 0.000 2.725 590 N HA -0.193 4.546 4.740 -0.003 0.000 0.251 590 N C 0.299 175.834 175.510 0.041 0.000 1.031 590 N CA 1.290 54.306 53.050 -0.056 0.000 0.720 590 N CB -1.587 36.838 38.487 -0.102 0.000 0.930 590 N HN 1.121 nan 8.380 nan 0.000 0.543 591 G N -0.700 108.188 108.800 0.148 0.000 2.323 591 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.292 591 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.292 591 G C -0.121 174.841 174.900 0.104 0.000 1.040 591 G CA 0.470 45.687 45.100 0.195 0.000 0.942 591 G HN 0.567 nan 8.290 nan 0.000 0.506 592 I N -0.477 120.141 120.570 0.079 0.000 2.465 592 I HA 0.361 4.530 4.170 -0.003 0.000 0.291 592 I C 0.487 176.645 176.117 0.067 0.000 1.014 592 I CA -1.312 60.016 61.300 0.046 0.000 1.093 592 I CB 1.802 39.811 38.000 0.015 0.000 1.267 592 I HN 0.026 nan 8.210 nan 0.000 0.431 593 L N 6.805 128.062 121.223 0.056 0.000 2.598 593 L HA 0.336 4.674 4.340 -0.003 0.000 0.241 593 L C -0.277 176.631 176.870 0.063 0.000 1.244 593 L CA -0.474 54.412 54.840 0.076 0.000 1.198 593 L CB -0.123 41.951 42.059 0.025 0.000 1.448 593 L HN 0.478 nan 8.230 nan 0.000 0.406 594 L N 4.536 125.796 121.223 0.061 0.000 2.515 594 L HA 0.125 4.463 4.340 -0.003 0.000 0.281 594 L C 0.654 177.575 176.870 0.085 0.000 1.131 594 L CA 0.064 54.941 54.840 0.062 0.000 0.905 594 L CB -0.449 41.641 42.059 0.051 0.000 1.246 594 L HN 0.604 nan 8.230 nan 0.000 0.463 595 E N 2.710 122.965 120.200 0.092 0.000 7.804 595 E HA -0.053 4.295 4.350 -0.003 0.000 0.466 595 E C -0.297 176.387 176.600 0.140 0.000 0.570 595 E CA 0.226 56.696 56.400 0.116 0.000 0.997 595 E CB -0.883 28.890 29.700 0.123 0.000 0.977 595 E HN 0.972 nan 8.360 nan 0.000 0.297 596 G N -0.031 108.867 108.800 0.164 0.000 2.402 596 G HA2 0.300 4.259 3.960 -0.003 0.000 0.666 596 G HA3 0.300 4.259 3.960 -0.003 0.000 0.666 596 G C -1.094 173.948 174.900 0.237 0.000 1.402 596 G CA -0.480 44.737 45.100 0.195 0.000 0.920 596 G HN 0.974 nan 8.290 nan 0.000 0.651 597 V N 2.077 122.133 119.914 0.237 0.000 2.459 597 V HA 0.628 4.746 4.120 -0.003 0.000 0.295 597 V C 0.316 176.603 176.094 0.321 0.000 1.029 597 V CA -0.652 61.800 62.300 0.252 0.000 0.874 597 V CB 1.446 33.346 31.823 0.128 0.000 0.985 597 V HN 0.636 nan 8.190 nan 0.000 0.438 598 F N 5.154 125.153 119.950 0.081 0.000 2.418 598 F HA 0.424 4.949 4.527 -0.003 0.000 0.341 598 F C 0.573 176.351 175.800 -0.037 0.000 1.120 598 F CA 0.358 58.390 58.000 0.053 0.000 1.232 598 F CB 1.223 40.294 39.000 0.118 0.000 1.175 598 F HN 0.784 nan 8.300 nan 0.000 0.569 599 D N 0.671 121.061 120.400 -0.017 0.000 3.213 599 D HA 0.040 4.678 4.640 -0.003 0.000 0.357 599 D C 0.299 176.534 176.300 -0.108 0.000 1.446 599 D CA -0.722 53.226 54.000 -0.088 0.000 0.893 599 D CB 0.379 41.071 40.800 -0.180 0.000 1.466 599 D HN 0.316 nan 8.370 nan 0.000 0.541 600 K N -0.136 120.204 120.400 -0.099 0.000 2.015 600 K HA -0.187 4.131 4.320 -0.003 0.000 0.216 600 K C 1.463 178.001 176.600 -0.102 0.000 1.052 600 K CA 1.382 57.616 56.287 -0.088 0.000 0.937 600 K CB -0.115 32.340 32.500 -0.074 0.000 0.719 600 K HN 0.158 nan 8.250 nan 0.000 0.446 601 K N -0.168 120.175 120.400 -0.095 0.000 2.520 601 K HA -0.113 4.205 4.320 -0.003 0.000 0.197 601 K C 1.544 178.056 176.600 -0.146 0.000 1.043 601 K CA 1.114 57.350 56.287 -0.084 0.000 0.944 601 K CB 0.051 32.531 32.500 -0.032 0.000 0.770 601 K HN 0.374 nan 8.250 nan 0.000 0.480 602 A N 0.214 122.905 122.820 -0.215 0.000 2.026 602 A HA 0.160 4.478 4.320 -0.003 0.000 0.201 602 A C 1.498 178.906 177.584 -0.294 0.000 1.318 602 A CA 0.120 51.928 52.037 -0.382 0.000 0.857 602 A CB 0.375 18.953 19.000 -0.703 0.000 0.939 602 A HN 0.271 nan 8.150 nan 0.000 0.476 603 I N -3.261 117.210 120.570 -0.165 0.000 3.817 603 I HA 0.462 4.630 4.170 -0.003 0.000 0.322 603 I C 0.789 176.862 176.117 -0.072 0.000 1.512 603 I CA -0.384 60.896 61.300 -0.034 0.000 1.066 603 I CB 0.165 38.275 38.000 0.183 0.000 1.336 603 I HN 0.060 nan 8.210 nan 0.000 0.539 604 G N 1.441 110.180 108.800 -0.103 0.000 2.553 604 G HA2 0.092 4.050 3.960 -0.003 0.000 0.278 604 G HA3 0.092 4.050 3.960 -0.003 0.000 0.278 604 G C 0.429 175.252 174.900 -0.128 0.000 1.349 604 G CA -0.394 44.642 45.100 -0.107 0.000 1.037 604 G HN 0.346 nan 8.290 nan 0.000 0.508 605 N N -0.382 118.250 118.700 -0.114 0.000 2.501 605 N HA -0.031 4.707 4.740 -0.003 0.000 0.195 605 N C 0.853 176.305 175.510 -0.095 0.000 1.213 605 N CA 0.088 53.073 53.050 -0.109 0.000 0.864 605 N CB 0.136 38.573 38.487 -0.084 0.000 0.999 605 N HN 0.493 nan 8.380 nan 0.000 0.454 606 Q N 2.020 121.762 119.800 -0.097 0.000 2.292 606 Q HA -0.057 4.281 4.340 -0.003 0.000 0.290 606 Q C 0.950 176.894 176.000 -0.092 0.000 1.161 606 Q CA 0.410 56.161 55.803 -0.087 0.000 0.974 606 Q CB 0.299 28.983 28.738 -0.090 0.000 1.136 606 Q HN 0.267 nan 8.270 nan 0.000 0.398 607 Q N 4.915 124.671 119.800 -0.072 0.000 1.755 607 Q HA -0.002 4.337 4.340 -0.003 0.000 0.320 607 Q C -0.951 175.047 176.000 -0.002 0.000 0.959 607 Q CA 0.557 56.322 55.803 -0.064 0.000 0.889 607 Q CB -1.174 27.538 28.738 -0.044 0.000 0.920 607 Q HN 0.531 nan 8.270 nan 0.000 0.421 608 P HA -0.266 nan 4.420 nan 0.000 0.262 608 P C -0.370 177.057 177.300 0.211 0.000 0.791 608 P CA 1.915 65.162 63.100 0.246 0.000 1.083 608 P CB -0.149 31.593 31.700 0.069 0.000 0.832 609 E N -2.553 117.623 120.200 -0.039 0.000 3.918 609 E HA 0.260 4.608 4.350 -0.003 0.000 0.183 609 E C -0.271 175.993 176.600 -0.560 0.000 1.021 609 E CA -0.247 55.893 56.400 -0.434 0.000 1.431 609 E CB 0.348 30.048 29.700 0.000 0.000 1.140 609 E HN 0.055 nan 8.360 nan 0.000 0.435 610 S N 0.696 116.173 115.700 -0.372 0.000 2.559 610 S HA 0.061 4.530 4.470 -0.003 0.000 0.282 610 S C 1.576 175.901 174.600 -0.459 0.000 1.336 610 S CA -0.174 57.831 58.200 -0.324 0.000 1.037 610 S CB 0.406 63.483 63.200 -0.204 0.000 0.853 610 S HN 0.357 nan 8.310 nan 0.000 0.523 611 I N 3.544 123.823 120.570 -0.486 0.000 2.118 611 I HA -0.239 3.929 4.170 -0.003 0.000 0.241 611 I C 2.416 178.465 176.117 -0.114 0.000 1.070 611 I CA 1.605 62.687 61.300 -0.363 0.000 1.327 611 I CB -0.380 37.386 38.000 -0.390 0.000 1.034 611 I HN 0.719 nan 8.210 nan 0.000 0.405 612 L N 0.096 121.236 121.223 -0.137 0.000 2.051 612 L HA -0.342 3.996 4.340 -0.003 0.000 0.214 612 L C 2.795 179.654 176.870 -0.019 0.000 1.076 612 L CA 1.821 56.633 54.840 -0.046 0.000 0.758 612 L CB -0.606 41.434 42.059 -0.032 0.000 0.890 612 L HN 0.387 nan 8.230 nan 0.000 0.433 613 H N -0.289 118.637 119.070 -0.240 0.000 2.253 613 H HA -0.257 4.298 4.556 -0.003 0.000 0.296 613 H C 1.884 177.126 175.328 -0.144 0.000 1.067 613 H CA 2.549 58.404 56.048 -0.322 0.000 1.245 613 H CB -1.030 28.331 29.762 -0.668 0.000 1.364 613 H HN 0.559 nan 8.280 nan 0.000 0.494 614 W N 0.641 122.037 121.300 0.161 0.000 2.480 614 W HA -0.073 4.586 4.660 -0.002 0.000 0.257 614 W C 2.620 179.271 176.519 0.220 0.000 1.235 614 W CA 0.065 57.496 57.345 0.143 0.000 1.218 614 W CB -0.081 29.472 29.460 0.155 0.000 1.131 614 W HN 0.168 nan 8.180 nan 0.000 0.606 615 L N -0.775 120.653 121.223 0.342 0.000 2.049 615 L HA -0.117 4.221 4.340 -0.003 0.000 0.203 615 L C 2.191 179.325 176.870 0.440 0.000 1.074 615 L CA 1.037 56.065 54.840 0.313 0.000 0.749 615 L CB -0.666 41.453 42.059 0.101 0.000 0.907 615 L HN -0.051 nan 8.230 nan 0.000 0.439 616 I N -0.403 120.330 120.570 0.273 0.000 2.546 616 I HA -0.227 3.941 4.170 -0.003 0.000 0.255 616 I C 2.623 178.873 176.117 0.222 0.000 1.163 616 I CA 0.916 62.341 61.300 0.209 0.000 1.457 616 I CB -0.028 38.014 38.000 0.069 0.000 1.092 616 I HN 0.243 nan 8.210 nan 0.000 0.434 617 K N 1.070 121.639 120.400 0.281 0.000 1.975 617 K HA -0.119 4.199 4.320 -0.003 0.000 0.210 617 K C 0.990 177.712 176.600 0.204 0.000 1.041 617 K CA 1.201 57.654 56.287 0.277 0.000 0.942 617 K CB 0.024 32.782 32.500 0.430 0.000 0.729 617 K HN 0.141 nan 8.250 nan 0.000 0.439 618 E N 0.051 120.338 120.200 0.145 0.000 2.364 618 E HA 0.108 4.457 4.350 -0.003 0.000 0.270 618 E C -1.229 175.075 176.600 -0.494 0.000 1.398 618 E CA -0.210 56.122 56.400 -0.115 0.000 1.721 618 E CB 0.164 29.767 29.700 -0.163 0.000 1.525 618 E HN 0.191 nan 8.360 nan 0.000 0.446 619 Y N -1.761 118.625 120.300 0.144 0.000 2.900 619 Y HA 0.151 4.699 4.550 -0.003 0.000 0.318 619 Y C 0.284 176.267 175.900 0.139 0.000 1.457 619 Y CA -1.258 56.907 58.100 0.108 0.000 1.082 619 Y CB 0.774 39.272 38.460 0.064 0.000 1.419 619 Y HN -0.043 nan 8.280 nan 0.000 0.459 620 S N -0.101 115.810 115.700 0.351 0.000 2.584 620 S HA 0.134 4.603 4.470 -0.003 0.000 0.273 620 S C -0.114 174.591 174.600 0.174 0.000 1.311 620 S CA -0.651 57.679 58.200 0.218 0.000 1.034 620 S CB 0.886 64.186 63.200 0.166 0.000 0.939 620 S HN 0.570 nan 8.310 nan 0.000 0.513 621 D N 1.285 121.755 120.400 0.118 0.000 2.411 621 D HA -0.044 4.594 4.640 -0.003 0.000 0.226 621 D C 1.088 177.321 176.300 -0.112 0.000 0.988 621 D CA 0.794 54.826 54.000 0.053 0.000 0.938 621 D CB 0.029 40.928 40.800 0.166 0.000 0.883 621 D HN 0.639 nan 8.370 nan 0.000 0.525 622 E N -1.053 119.140 120.200 -0.011 0.000 2.306 622 E HA -0.054 4.295 4.350 -0.003 0.000 0.201 622 E C 1.820 178.448 176.600 0.047 0.000 0.874 622 E CA 0.056 56.439 56.400 -0.029 0.000 0.972 622 E CB -0.797 28.914 29.700 0.018 0.000 0.957 622 E HN 0.362 nan 8.360 nan 0.000 0.492 623 Y N 2.574 122.882 120.300 0.014 0.000 2.263 623 Y HA 0.025 4.574 4.550 -0.003 0.000 0.292 623 Y C 2.170 178.148 175.900 0.131 0.000 1.130 623 Y CA 1.812 59.971 58.100 0.098 0.000 1.179 623 Y CB -0.572 37.913 38.460 0.042 0.000 0.998 623 Y HN 0.044 nan 8.280 nan 0.000 0.532 624 G N 0.810 109.583 108.800 -0.045 0.000 2.545 624 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.217 624 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.217 624 G C 1.771 176.542 174.900 -0.216 0.000 1.218 624 G CA 1.157 46.165 45.100 -0.155 0.000 0.787 624 G HN 0.395 nan 8.290 nan 0.000 0.571 625 K N -0.660 119.591 120.400 -0.247 0.000 2.044 625 K HA -0.207 4.112 4.320 -0.003 0.000 0.210 625 K C 2.139 178.666 176.600 -0.122 0.000 1.049 625 K CA 1.691 57.832 56.287 -0.244 0.000 0.927 625 K CB -0.376 31.847 32.500 -0.461 0.000 0.713 625 K HN 0.454 nan 8.250 nan 0.000 0.443 626 W N 1.602 122.750 121.300 -0.254 0.000 2.260 626 W HA -0.313 4.345 4.660 -0.003 0.000 0.326 626 W C 2.000 178.334 176.519 -0.308 0.000 1.229 626 W CA 1.974 59.182 57.345 -0.228 0.000 1.190 626 W CB -1.100 28.256 29.460 -0.174 0.000 1.177 626 W HN 0.169 nan 8.180 nan 0.000 0.457 627 L N 0.818 121.637 121.223 -0.673 0.000 2.058 627 L HA -0.411 3.927 4.340 -0.003 0.000 0.226 627 L C 2.545 179.021 176.870 -0.657 0.000 1.089 627 L CA 3.286 57.536 54.840 -0.983 0.000 0.799 627 L CB -0.976 40.569 42.059 -0.856 0.000 0.900 627 L HN 0.176 nan 8.230 nan 0.000 0.442 628 M N -1.074 118.329 119.600 -0.329 0.000 2.065 628 M HA -0.213 4.265 4.480 -0.003 0.000 0.259 628 M C 1.840 178.091 176.300 -0.082 0.000 1.069 628 M CA 1.927 57.192 55.300 -0.058 0.000 1.110 628 M CB -1.269 31.281 32.600 -0.083 0.000 1.328 628 M HN 0.356 nan 8.290 nan 0.000 0.405 629 D N -0.393 119.886 120.400 -0.201 0.000 2.347 629 D HA -0.023 4.615 4.640 -0.003 0.000 0.215 629 D C 1.434 177.583 176.300 -0.252 0.000 0.976 629 D CA 0.634 54.537 54.000 -0.161 0.000 0.884 629 D CB -0.103 40.629 40.800 -0.114 0.000 0.915 629 D HN 0.406 nan 8.370 nan 0.000 0.526 630 N N -0.150 118.238 118.700 -0.519 0.000 2.503 630 N HA 0.001 4.739 4.740 -0.003 0.000 0.210 630 N C 1.676 176.607 175.510 -0.965 0.000 1.077 630 N CA -0.111 52.494 53.050 -0.741 0.000 0.855 630 N CB 0.535 38.362 38.487 -1.099 0.000 1.323 630 N HN 0.077 nan 8.380 nan 0.000 0.452 631 L N 0.747 121.283 121.223 -1.145 0.000 2.023 631 L HA 0.141 4.479 4.340 -0.003 0.000 0.205 631 L C 1.637 178.063 176.870 -0.740 0.000 1.073 631 L CA 1.656 55.714 54.840 -1.304 0.000 0.745 631 L CB -0.957 40.372 42.059 -1.216 0.000 0.900 631 L HN -0.080 nan 8.230 nan 0.000 0.435 632 F N -0.093 119.760 119.950 -0.163 0.000 2.216 632 F HA -0.097 4.428 4.527 -0.003 0.000 0.300 632 F C 2.589 178.579 175.800 0.317 0.000 1.085 632 F CA 1.181 59.368 58.000 0.311 0.000 1.326 632 F CB -0.627 38.314 39.000 -0.098 0.000 1.027 632 F HN 0.019 nan 8.300 nan 0.000 0.497 633 R N 0.144 120.764 120.500 0.200 0.000 2.303 633 R HA -0.095 4.244 4.340 -0.003 0.000 0.225 633 R C 1.949 178.300 176.300 0.084 0.000 1.114 633 R CA 0.438 56.634 56.100 0.160 0.000 1.007 633 R CB -0.398 29.918 30.300 0.026 0.000 0.861 633 R HN 0.182 nan 8.270 nan 0.000 0.471 634 V N -0.294 119.586 119.914 -0.057 0.000 2.239 634 V HA -0.201 3.917 4.120 -0.003 0.000 0.242 634 V C 1.603 177.709 176.094 0.021 0.000 1.038 634 V CA 1.774 64.010 62.300 -0.106 0.000 1.002 634 V CB -0.465 31.171 31.823 -0.311 0.000 0.641 634 V HN 0.222 nan 8.190 nan 0.000 0.449 635 F N 0.244 120.283 119.950 0.148 0.000 2.085 635 F HA -0.312 4.214 4.527 -0.003 0.000 0.299 635 F C 2.189 178.095 175.800 0.176 0.000 1.096 635 F CA 2.168 60.280 58.000 0.187 0.000 1.227 635 F CB -0.965 38.176 39.000 0.235 0.000 0.983 635 F HN 0.105 nan 8.300 nan 0.000 0.482 636 I N -0.285 120.482 120.570 0.330 0.000 2.068 636 I HA -0.353 3.815 4.170 -0.003 0.000 0.238 636 I C 2.536 178.726 176.117 0.123 0.000 1.046 636 I CA 1.588 62.973 61.300 0.141 0.000 1.306 636 I CB -0.518 37.530 38.000 0.080 0.000 1.023 636 I HN -0.020 nan 8.210 nan 0.000 0.399 637 R N 0.252 120.827 120.500 0.125 0.000 2.193 637 R HA -0.144 4.194 4.340 -0.003 0.000 0.229 637 R C 2.010 178.381 176.300 0.118 0.000 1.110 637 R CA 1.175 57.331 56.100 0.094 0.000 0.988 637 R CB -0.670 29.677 30.300 0.078 0.000 0.871 637 R HN 0.394 nan 8.270 nan 0.000 0.458 638 F N -0.578 119.402 119.950 0.050 0.000 2.206 638 F HA -0.087 4.438 4.527 -0.003 0.000 0.298 638 F C 1.663 177.502 175.800 0.067 0.000 1.090 638 F CA 0.986 59.019 58.000 0.055 0.000 1.323 638 F CB -0.076 38.958 39.000 0.056 0.000 1.028 638 F HN -0.204 nan 8.300 nan 0.000 0.492 639 V N 0.597 120.569 119.914 0.097 0.000 2.490 639 V HA -0.261 3.857 4.120 -0.003 0.000 0.250 639 V C 2.024 178.083 176.094 -0.058 0.000 1.061 639 V CA 1.977 64.271 62.300 -0.009 0.000 1.064 639 V CB -0.824 31.021 31.823 0.036 0.000 0.670 639 V HN 0.332 nan 8.190 nan 0.000 0.461 640 E N 0.517 120.698 120.200 -0.032 0.000 2.455 640 E HA -0.161 4.187 4.350 -0.003 0.000 0.202 640 E C 1.190 177.750 176.600 -0.067 0.000 1.045 640 E CA 1.079 57.462 56.400 -0.029 0.000 0.872 640 E CB -0.047 29.650 29.700 -0.004 0.000 0.792 640 E HN 0.730 nan 8.360 nan 0.000 0.542 641 L N -3.123 118.003 121.223 -0.162 0.000 3.358 641 L HA 0.306 4.644 4.340 -0.003 0.000 0.301 641 L C 0.830 177.538 176.870 -0.270 0.000 1.276 641 L CA -0.096 54.635 54.840 -0.182 0.000 1.028 641 L CB 0.776 42.742 42.059 -0.154 0.000 1.421 641 L HN -0.250 nan 8.230 nan 0.000 0.604 642 Q N 0.644 120.291 119.800 -0.255 0.000 2.103 642 Q HA 0.398 4.737 4.340 -0.003 0.000 0.219 642 Q C 1.069 177.104 176.000 0.058 0.000 0.784 642 Q CA 0.510 56.211 55.803 -0.171 0.000 1.014 642 Q CB 1.596 30.134 28.738 -0.333 0.000 1.183 642 Q HN 0.598 nan 8.270 nan 0.000 0.469 643 G N 1.983 110.820 108.800 0.062 0.000 2.687 643 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.303 643 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.303 643 G C -0.009 175.054 174.900 0.271 0.000 1.209 643 G CA 0.037 45.218 45.100 0.135 0.000 0.968 643 G HN 0.407 nan 8.290 nan 0.000 0.549 644 F N -0.268 119.781 119.950 0.164 0.000 2.149 644 F HA 0.227 4.753 4.527 -0.003 0.000 0.497 644 F C 0.389 176.032 175.800 -0.260 0.000 1.282 644 F CA 2.389 60.472 58.000 0.139 0.000 1.585 644 F CB -0.414 38.683 39.000 0.162 0.000 2.847 644 F HN 1.827 nan 8.300 nan 0.000 0.683 645 T N 3.761 117.670 114.554 -1.075 0.000 2.686 645 T HA 0.600 4.948 4.350 -0.003 0.000 0.289 645 T C -1.807 172.316 174.700 -0.961 0.000 1.783 645 T CA -0.255 61.312 62.100 -0.889 0.000 0.966 645 T CB 1.046 69.421 68.868 -0.821 0.000 2.034 645 T HN 1.062 nan 8.240 nan 0.000 0.436 646 M N 2.269 121.507 119.600 -0.604 0.000 2.150 646 M HA 0.518 4.996 4.480 -0.003 0.000 0.255 646 M C -0.669 175.507 176.300 -0.206 0.000 0.963 646 M CA -0.604 54.490 55.300 -0.344 0.000 1.033 646 M CB 1.252 33.756 32.600 -0.161 0.000 2.007 646 M HN 0.458 nan 8.290 nan 0.000 0.462 647 R N 2.347 122.776 120.500 -0.118 0.000 2.679 647 R HA 0.226 4.564 4.340 -0.003 0.000 0.269 647 R C 0.695 177.004 176.300 0.015 0.000 1.076 647 R CA -0.111 55.979 56.100 -0.018 0.000 1.160 647 R CB 0.899 31.243 30.300 0.073 0.000 1.054 647 R HN 0.899 nan 8.270 nan 0.000 0.507 648 L N 1.622 122.856 121.223 0.018 0.000 2.145 648 L HA -0.035 4.303 4.340 -0.003 0.000 0.201 648 L C 1.859 178.756 176.870 0.047 0.000 1.075 648 L CA 1.102 55.960 54.840 0.030 0.000 0.773 648 L CB -0.120 41.953 42.059 0.024 0.000 0.936 648 L HN 0.648 nan 8.230 nan 0.000 0.451 649 E N 0.084 120.311 120.200 0.046 0.000 2.273 649 E HA -0.281 4.068 4.350 -0.003 0.000 0.198 649 E C 1.435 178.072 176.600 0.062 0.000 1.002 649 E CA 1.196 57.626 56.400 0.049 0.000 0.828 649 E CB -0.060 29.668 29.700 0.045 0.000 0.747 649 E HN 0.528 nan 8.360 nan 0.000 0.491 650 D N -0.279 120.168 120.400 0.079 0.000 2.203 650 D HA -0.157 4.481 4.640 -0.003 0.000 0.199 650 D C 1.673 178.029 176.300 0.094 0.000 0.997 650 D CA 0.864 54.925 54.000 0.102 0.000 0.863 650 D CB 0.048 40.930 40.800 0.137 0.000 0.928 650 D HN 0.090 nan 8.370 nan 0.000 0.458 651 V N -0.497 119.467 119.914 0.083 0.000 3.570 651 V HA 0.071 4.190 4.120 -0.003 0.000 0.257 651 V C 0.441 176.576 176.094 0.068 0.000 1.272 651 V CA 0.577 62.930 62.300 0.088 0.000 1.079 651 V CB 0.300 32.179 31.823 0.093 0.000 0.829 651 V HN 0.200 nan 8.190 nan 0.000 0.454 652 S N 0.273 116.006 115.700 0.055 0.000 2.576 652 S HA 0.431 4.899 4.470 -0.003 0.000 0.276 652 S C 0.305 174.922 174.600 0.028 0.000 1.339 652 S CA -0.291 57.934 58.200 0.041 0.000 1.039 652 S CB 1.264 64.487 63.200 0.039 0.000 0.902 652 S HN 0.346 nan 8.310 nan 0.000 0.516 653 L N 2.660 123.888 121.223 0.008 0.000 2.568 653 L HA 0.737 5.075 4.340 -0.003 0.000 0.187 653 L C 1.488 178.345 176.870 -0.022 0.000 1.489 653 L CA 0.165 54.995 54.840 -0.016 0.000 3.061 653 L CB -0.788 41.239 42.059 -0.053 0.000 2.895 653 L HN 1.062 nan 8.230 nan 0.000 0.999 654 G N -1.346 107.424 108.800 -0.050 0.000 2.318 654 G HA2 0.005 3.964 3.960 -0.003 0.000 0.367 654 G HA3 0.005 3.964 3.960 -0.003 0.000 0.367 654 G C -1.055 173.815 174.900 -0.050 0.000 1.260 654 G CA -0.211 44.872 45.100 -0.028 0.000 1.055 654 G HN 0.469 nan 8.290 nan 0.000 0.484 655 D N -1.107 119.282 120.400 -0.018 0.000 3.417 655 D HA -0.181 4.457 4.640 -0.003 0.000 0.163 655 D C 1.187 177.461 176.300 -0.042 0.000 1.070 655 D CA 1.555 55.542 54.000 -0.022 0.000 1.047 655 D CB -0.867 39.918 40.800 -0.024 0.000 0.514 655 D HN 0.583 nan 8.370 nan 0.000 0.532 656 D N -0.019 120.335 120.400 -0.076 0.000 2.323 656 D HA -0.006 4.632 4.640 -0.003 0.000 0.209 656 D C 2.180 178.358 176.300 -0.204 0.000 0.973 656 D CA 0.712 54.657 54.000 -0.092 0.000 0.874 656 D CB 0.110 40.873 40.800 -0.063 0.000 0.930 656 D HN 0.164 nan 8.370 nan 0.000 0.521 657 V N 1.577 121.282 119.914 -0.348 0.000 2.332 657 V HA -0.250 3.868 4.120 -0.003 0.000 0.248 657 V C 2.390 178.318 176.094 -0.277 0.000 1.055 657 V CA 1.447 63.442 62.300 -0.508 0.000 1.038 657 V CB -0.535 30.950 31.823 -0.563 0.000 0.651 657 V HN 0.115 nan 8.190 nan 0.000 0.450 658 K N 0.218 120.508 120.400 -0.183 0.000 2.097 658 K HA -0.164 4.154 4.320 -0.003 0.000 0.206 658 K C 2.266 178.808 176.600 -0.097 0.000 1.049 658 K CA 1.386 57.565 56.287 -0.180 0.000 0.933 658 K CB -0.184 32.287 32.500 -0.047 0.000 0.717 658 K HN 0.471 nan 8.250 nan 0.000 0.442 659 K N 0.739 121.147 120.400 0.013 0.000 2.148 659 K HA -0.120 4.198 4.320 -0.003 0.000 0.204 659 K C 1.837 178.452 176.600 0.026 0.000 1.050 659 K CA 0.962 57.302 56.287 0.087 0.000 0.942 659 K CB 0.065 32.592 32.500 0.045 0.000 0.724 659 K HN 0.179 nan 8.250 nan 0.000 0.446 660 E N 0.479 120.647 120.200 -0.053 0.000 2.347 660 E HA -0.075 4.273 4.350 -0.003 0.000 0.196 660 E C 1.688 178.264 176.600 -0.040 0.000 1.008 660 E CA 0.581 56.955 56.400 -0.043 0.000 0.852 660 E CB 0.183 29.843 29.700 -0.066 0.000 0.783 660 E HN 0.309 nan 8.360 nan 0.000 0.505 661 I N -0.807 119.710 120.570 -0.088 0.000 2.810 661 I HA -0.140 4.029 4.170 -0.003 0.000 0.262 661 I C 1.500 177.573 176.117 -0.072 0.000 1.131 661 I CA 0.341 61.579 61.300 -0.103 0.000 1.453 661 I CB -0.068 37.824 38.000 -0.181 0.000 1.161 661 I HN 0.116 nan 8.210 nan 0.000 0.444 662 Y N 0.756 121.023 120.300 -0.054 0.000 2.483 662 Y HA -0.230 4.319 4.550 -0.003 0.000 0.291 662 Y C 2.183 178.038 175.900 -0.075 0.000 1.143 662 Y CA 0.736 58.791 58.100 -0.076 0.000 1.289 662 Y CB -0.180 38.240 38.460 -0.067 0.000 0.983 662 Y HN 0.238 nan 8.280 nan 0.000 0.556 663 N N -0.075 118.676 118.700 0.086 0.000 2.373 663 N HA -0.094 4.645 4.740 -0.003 0.000 0.181 663 N C 1.421 176.940 175.510 0.014 0.000 1.082 663 N CA 0.629 53.700 53.050 0.036 0.000 0.885 663 N CB 0.191 38.694 38.487 0.026 0.000 0.977 663 N HN 0.272 nan 8.380 nan 0.000 0.462 664 E N -0.262 119.944 120.200 0.010 0.000 2.372 664 E HA 0.120 4.468 4.350 -0.003 0.000 0.201 664 E C 1.746 178.346 176.600 0.001 0.000 0.938 664 E CA 0.287 56.692 56.400 0.008 0.000 0.944 664 E CB -0.112 29.596 29.700 0.014 0.000 0.937 664 E HN 0.475 nan 8.360 nan 0.000 0.495 665 I N -0.212 120.343 120.570 -0.025 0.000 2.286 665 I HA -0.057 4.112 4.170 -0.003 0.000 0.245 665 I C 1.500 177.536 176.117 -0.135 0.000 1.104 665 I CA 1.604 62.849 61.300 -0.093 0.000 1.397 665 I CB -0.594 37.263 38.000 -0.237 0.000 1.072 665 I HN -0.067 nan 8.210 nan 0.000 0.417 666 D N 0.926 121.262 120.400 -0.107 0.000 2.264 666 D HA -0.234 4.404 4.640 -0.003 0.000 0.208 666 D C 2.207 178.473 176.300 -0.056 0.000 0.966 666 D CA 1.075 55.019 54.000 -0.094 0.000 0.864 666 D CB -0.569 40.189 40.800 -0.070 0.000 0.933 666 D HN 0.441 nan 8.370 nan 0.000 0.499 667 R N -0.032 120.448 120.500 -0.034 0.000 2.119 667 R HA 0.183 4.521 4.340 -0.003 0.000 0.222 667 R C 2.040 178.333 176.300 -0.012 0.000 1.088 667 R CA 0.939 57.029 56.100 -0.016 0.000 0.984 667 R CB -0.027 30.271 30.300 -0.003 0.000 0.884 667 R HN 0.256 nan 8.270 nan 0.000 0.447 668 A N 0.941 123.754 122.820 -0.013 0.000 1.935 668 A HA -0.067 4.251 4.320 -0.003 0.000 0.214 668 A C 1.836 179.414 177.584 -0.011 0.000 1.178 668 A CA 0.884 52.925 52.037 0.008 0.000 0.640 668 A CB -0.070 18.956 19.000 0.044 0.000 0.825 668 A HN 0.200 nan 8.150 nan 0.000 0.447 669 K N 0.237 120.609 120.400 -0.048 0.000 2.057 669 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 669 K C 1.937 178.517 176.600 -0.034 0.000 1.049 669 K CA 1.625 57.879 56.287 -0.054 0.000 0.931 669 K CB -0.664 31.782 32.500 -0.090 0.000 0.714 669 K HN 0.505 nan 8.250 nan 0.000 0.440 670 V N -0.192 119.704 119.914 -0.031 0.000 2.324 670 V HA -0.322 3.796 4.120 -0.003 0.000 0.250 670 V C 2.038 178.125 176.094 -0.011 0.000 1.060 670 V CA 2.156 64.444 62.300 -0.020 0.000 1.042 670 V CB -0.664 31.148 31.823 -0.018 0.000 0.650 670 V HN 0.290 nan 8.190 nan 0.000 0.450 671 E N -0.011 120.185 120.200 -0.006 0.000 2.118 671 E HA -0.157 4.191 4.350 -0.003 0.000 0.195 671 E C 2.036 178.638 176.600 0.003 0.000 0.992 671 E CA 1.951 58.351 56.400 -0.000 0.000 0.804 671 E CB -0.075 29.630 29.700 0.008 0.000 0.741 671 E HN 0.634 nan 8.360 nan 0.000 0.458 672 V N 0.754 120.670 119.914 0.003 0.000 2.300 672 V HA -0.186 3.932 4.120 -0.003 0.000 0.241 672 V C 1.691 177.789 176.094 0.007 0.000 1.034 672 V CA 1.765 64.069 62.300 0.008 0.000 1.021 672 V CB -0.568 31.254 31.823 -0.002 0.000 0.662 672 V HN 0.202 nan 8.190 nan 0.000 0.458 673 D N 1.203 121.601 120.400 -0.004 0.000 2.200 673 D HA -0.245 4.394 4.640 -0.003 0.000 0.192 673 D C 1.833 178.140 176.300 0.012 0.000 1.008 673 D CA 2.125 56.124 54.000 -0.000 0.000 0.872 673 D CB -0.380 40.415 40.800 -0.008 0.000 0.923 673 D HN 0.759 nan 8.370 nan 0.000 0.447 674 N N -0.275 118.431 118.700 0.009 0.000 2.416 674 N HA -0.039 4.699 4.740 -0.003 0.000 0.177 674 N C 1.759 177.283 175.510 0.022 0.000 1.036 674 N CA 0.283 53.340 53.050 0.012 0.000 0.901 674 N CB -0.643 37.845 38.487 0.002 0.000 0.976 674 N HN 0.199 nan 8.380 nan 0.000 0.444 675 L N -0.027 121.210 121.223 0.024 0.000 2.141 675 L HA -0.007 4.332 4.340 -0.003 0.000 0.209 675 L C 1.574 178.491 176.870 0.078 0.000 1.094 675 L CA 0.687 55.550 54.840 0.037 0.000 0.763 675 L CB -0.158 41.924 42.059 0.040 0.000 0.908 675 L HN 0.206 nan 8.230 nan 0.000 0.437 676 I N -0.718 119.896 120.570 0.074 0.000 2.286 676 I HA -0.257 3.911 4.170 -0.003 0.000 0.245 676 I C 2.380 178.573 176.117 0.126 0.000 1.104 676 I CA 1.269 62.634 61.300 0.109 0.000 1.397 676 I CB -1.280 36.766 38.000 0.077 0.000 1.072 676 I HN 0.385 nan 8.210 nan 0.000 0.417 677 Q N 0.678 120.523 119.800 0.074 0.000 2.297 677 Q HA -0.197 4.141 4.340 -0.003 0.000 0.208 677 Q C 2.079 178.111 176.000 0.054 0.000 0.981 677 Q CA 1.191 57.025 55.803 0.053 0.000 0.876 677 Q CB -0.068 28.687 28.738 0.028 0.000 0.921 677 Q HN 0.508 nan 8.270 nan 0.000 0.446 678 K N -0.570 119.873 120.400 0.072 0.000 2.167 678 K HA -0.125 4.193 4.320 -0.003 0.000 0.203 678 K C 1.751 178.420 176.600 0.116 0.000 1.052 678 K CA 0.730 57.059 56.287 0.070 0.000 0.956 678 K CB 0.004 32.537 32.500 0.055 0.000 0.735 678 K HN 0.192 nan 8.250 nan 0.000 0.451 679 Y N 2.168 122.488 120.300 0.032 0.000 2.153 679 Y HA -0.126 4.423 4.550 -0.003 0.000 0.289 679 Y C 1.865 177.777 175.900 0.020 0.000 1.127 679 Y CA 1.507 59.630 58.100 0.037 0.000 1.131 679 Y CB 0.095 38.585 38.460 0.050 0.000 0.995 679 Y HN -0.180 nan 8.280 nan 0.000 0.505 680 K N 0.011 120.430 120.400 0.032 0.000 2.147 680 K HA -0.122 4.196 4.320 -0.003 0.000 0.205 680 K C 0.375 176.921 176.600 -0.090 0.000 1.049 680 K CA 1.251 57.500 56.287 -0.062 0.000 0.936 680 K CB -0.182 32.333 32.500 0.025 0.000 0.722 680 K HN 0.313 nan 8.250 nan 0.000 0.446 681 N N 1.093 119.764 118.700 -0.048 0.000 2.758 681 N HA 0.046 4.784 4.740 -0.003 0.000 0.293 681 N C -0.275 175.203 175.510 -0.054 0.000 1.273 681 N CA 0.150 53.173 53.050 -0.045 0.000 1.022 681 N CB 0.787 39.263 38.487 -0.018 0.000 1.334 681 N HN 0.195 nan 8.380 nan 0.000 0.519 682 G N 1.106 109.847 108.800 -0.099 0.000 2.180 682 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.259 682 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.259 682 G C 0.734 175.611 174.900 -0.037 0.000 0.806 682 G CA 0.754 45.800 45.100 -0.090 0.000 1.131 682 G HN 0.504 nan 8.290 nan 0.000 0.411 683 E N -0.854 119.339 120.200 -0.011 0.000 2.444 683 E HA 0.202 4.550 4.350 -0.003 0.000 0.203 683 E C 1.339 177.956 176.600 0.029 0.000 0.847 683 E CA -0.591 55.814 56.400 0.007 0.000 1.142 683 E CB 0.276 29.980 29.700 0.006 0.000 1.125 683 E HN 0.427 nan 8.360 nan 0.000 0.521 684 L N 2.665 123.925 121.223 0.063 0.000 2.456 684 L HA 0.033 4.371 4.340 -0.003 0.000 0.272 684 L C 0.330 177.267 176.870 0.111 0.000 1.189 684 L CA 0.103 54.994 54.840 0.084 0.000 0.846 684 L CB 0.534 42.678 42.059 0.143 0.000 1.111 684 L HN 0.097 nan 8.230 nan 0.000 0.475 685 E N 4.655 124.914 120.200 0.098 0.000 2.319 685 E HA 0.331 4.679 4.350 -0.003 0.000 0.268 685 E C -2.023 174.699 176.600 0.203 0.000 1.050 685 E CA -1.430 55.039 56.400 0.115 0.000 0.878 685 E CB 1.159 30.903 29.700 0.074 0.000 1.066 685 E HN 0.424 nan 8.360 nan 0.000 0.406 686 P HA 0.402 nan 4.420 nan 0.000 0.345 686 P C -0.354 177.032 177.300 0.144 0.000 1.344 686 P CA -0.288 62.905 63.100 0.154 0.000 0.803 686 P CB 0.622 32.374 31.700 0.087 0.000 1.876 687 I N -1.459 119.142 120.570 0.051 0.000 2.497 687 I HA 0.282 4.450 4.170 -0.003 0.000 0.284 687 I C -2.505 173.623 176.117 0.019 0.000 1.060 687 I CA -2.667 58.656 61.300 0.038 0.000 1.071 687 I CB 1.626 39.627 38.000 0.001 0.000 1.216 687 I HN 0.066 nan 8.210 nan 0.000 0.442 688 P HA -0.049 nan 4.420 nan 0.000 0.238 688 P C 0.941 178.248 177.300 0.011 0.000 1.090 688 P CA 1.288 64.401 63.100 0.021 0.000 0.944 688 P CB 0.207 31.920 31.700 0.022 0.000 0.881 689 G N 3.264 112.070 108.800 0.009 0.000 2.697 689 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.200 689 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.200 689 G C 0.068 174.967 174.900 -0.003 0.000 1.106 689 G CA -0.662 44.441 45.100 0.004 0.000 0.748 689 G HN 0.478 nan 8.290 nan 0.000 0.503 690 R N 2.588 123.080 120.500 -0.014 0.000 2.298 690 R HA 0.534 4.872 4.340 -0.003 0.000 0.310 690 R C 0.334 176.617 176.300 -0.027 0.000 1.068 690 R CA 0.018 56.100 56.100 -0.031 0.000 0.957 690 R CB 0.170 30.435 30.300 -0.059 0.000 1.003 690 R HN 0.418 nan 8.270 nan 0.000 0.454 691 T N 3.381 117.923 114.554 -0.020 0.000 2.855 691 T HA 0.041 4.389 4.350 -0.003 0.000 0.314 691 T C 1.993 176.694 174.700 0.001 0.000 1.077 691 T CA -0.551 61.551 62.100 0.003 0.000 1.095 691 T CB 0.491 69.365 68.868 0.011 0.000 0.987 691 T HN 0.325 nan 8.240 nan 0.000 0.546 692 L N 1.446 122.706 121.223 0.061 0.000 1.991 692 L HA -0.220 4.119 4.340 -0.003 0.000 0.221 692 L C 2.574 179.455 176.870 0.018 0.000 1.079 692 L CA 1.913 56.827 54.840 0.125 0.000 0.778 692 L CB -1.152 41.079 42.059 0.286 0.000 0.893 692 L HN 0.709 nan 8.230 nan 0.000 0.437 693 E N -0.335 119.858 120.200 -0.012 0.000 2.110 693 E HA -0.215 4.133 4.350 -0.003 0.000 0.193 693 E C 2.138 178.637 176.600 -0.169 0.000 0.988 693 E CA 1.291 57.575 56.400 -0.194 0.000 0.804 693 E CB -0.256 29.406 29.700 -0.063 0.000 0.745 693 E HN 0.549 nan 8.360 nan 0.000 0.458 694 E N 0.652 120.790 120.200 -0.104 0.000 2.012 694 E HA -0.188 4.160 4.350 -0.003 0.000 0.197 694 E C 2.323 178.814 176.600 -0.182 0.000 1.007 694 E CA 1.697 58.029 56.400 -0.113 0.000 0.816 694 E CB -0.087 29.563 29.700 -0.082 0.000 0.762 694 E HN 0.251 nan 8.360 nan 0.000 0.451 695 S N 1.688 117.259 115.700 -0.215 0.000 2.382 695 S HA -0.138 4.331 4.470 -0.003 0.000 0.228 695 S C 2.049 176.305 174.600 -0.573 0.000 1.027 695 S CA 0.645 58.591 58.200 -0.423 0.000 0.991 695 S CB -0.418 62.578 63.200 -0.341 0.000 0.823 695 S HN 0.207 nan 8.310 nan 0.000 0.469 696 L N 1.701 122.777 121.223 -0.244 0.000 2.079 696 L HA -0.124 4.214 4.340 -0.003 0.000 0.210 696 L C 2.439 179.256 176.870 -0.089 0.000 1.081 696 L CA 2.077 56.873 54.840 -0.073 0.000 0.752 696 L CB -0.898 41.018 42.059 -0.238 0.000 0.896 696 L HN 0.336 nan 8.230 nan 0.000 0.433 697 E N 0.153 120.259 120.200 -0.157 0.000 2.028 697 E HA -0.178 4.170 4.350 -0.003 0.000 0.190 697 E C 1.846 178.389 176.600 -0.095 0.000 0.984 697 E CA 1.030 57.369 56.400 -0.103 0.000 0.800 697 E CB -0.256 29.385 29.700 -0.099 0.000 0.758 697 E HN 0.569 nan 8.360 nan 0.000 0.448 698 N N 0.850 119.442 118.700 -0.179 0.000 2.049 698 N HA -0.220 4.519 4.740 -0.003 0.000 0.198 698 N C 1.865 177.327 175.510 -0.081 0.000 1.030 698 N CA 1.457 54.402 53.050 -0.174 0.000 0.870 698 N CB -0.971 37.343 38.487 -0.288 0.000 1.045 698 N HN 0.372 nan 8.380 nan 0.000 0.434 699 Y N 0.627 120.921 120.300 -0.009 0.000 2.165 699 Y HA -0.145 4.403 4.550 -0.003 0.000 0.286 699 Y C 2.233 178.135 175.900 0.003 0.000 1.155 699 Y CA 0.283 58.383 58.100 -0.000 0.000 1.164 699 Y CB -0.151 38.310 38.460 0.002 0.000 0.978 699 Y HN 0.049 nan 8.280 nan 0.000 0.513 700 I N -0.073 120.580 120.570 0.138 0.000 2.202 700 I HA -0.274 3.894 4.170 -0.003 0.000 0.242 700 I C 2.315 178.477 176.117 0.074 0.000 1.091 700 I CA 1.406 62.757 61.300 0.085 0.000 1.368 700 I CB -1.336 36.688 38.000 0.040 0.000 1.058 700 I HN 0.333 nan 8.210 nan 0.000 0.410 701 L N 0.627 121.877 121.223 0.044 0.000 1.990 701 L HA -0.294 4.045 4.340 -0.003 0.000 0.213 701 L C 2.308 179.207 176.870 0.050 0.000 1.072 701 L CA 1.835 56.694 54.840 0.033 0.000 0.755 701 L CB -0.647 41.411 42.059 -0.002 0.000 0.889 701 L HN 0.198 nan 8.230 nan 0.000 0.432 702 D N -0.789 119.647 120.400 0.061 0.000 2.103 702 D HA -0.199 4.439 4.640 -0.003 0.000 0.190 702 D C 2.100 178.447 176.300 0.078 0.000 0.997 702 D CA 2.038 56.080 54.000 0.070 0.000 0.833 702 D CB -0.313 40.549 40.800 0.103 0.000 0.961 702 D HN 0.261 nan 8.370 nan 0.000 0.447 703 T N 0.460 115.071 114.554 0.094 0.000 2.699 703 T HA -0.162 4.186 4.350 -0.003 0.000 0.268 703 T C 2.090 176.858 174.700 0.113 0.000 1.036 703 T CA 0.912 63.066 62.100 0.090 0.000 1.147 703 T CB -0.357 68.561 68.868 0.084 0.000 0.862 703 T HN 0.119 nan 8.240 nan 0.000 0.446 704 L N 0.552 121.861 121.223 0.144 0.000 2.049 704 L HA -0.023 4.315 4.340 -0.003 0.000 0.203 704 L C 2.597 179.546 176.870 0.133 0.000 1.074 704 L CA 1.090 56.077 54.840 0.245 0.000 0.749 704 L CB -0.597 41.684 42.059 0.370 0.000 0.907 704 L HN 0.062 nan 8.230 nan 0.000 0.439 705 D N 0.441 120.869 120.400 0.048 0.000 2.239 705 D HA -0.192 4.446 4.640 -0.003 0.000 0.202 705 D C 2.135 178.444 176.300 0.015 0.000 0.993 705 D CA 1.346 55.343 54.000 -0.005 0.000 0.874 705 D CB 0.091 40.886 40.800 -0.007 0.000 0.922 705 D HN 0.270 nan 8.370 nan 0.000 0.464 706 K N -0.653 119.774 120.400 0.045 0.000 2.166 706 K HA 0.165 4.483 4.320 -0.003 0.000 0.201 706 K C 1.314 177.952 176.600 0.063 0.000 1.052 706 K CA 0.216 56.531 56.287 0.046 0.000 0.969 706 K CB 0.284 32.812 32.500 0.047 0.000 0.761 706 K HN 0.067 nan 8.250 nan 0.000 0.459 707 L N 1.741 123.022 121.223 0.096 0.000 2.779 707 L HA 0.175 4.513 4.340 -0.003 0.000 0.239 707 L C 1.363 178.336 176.870 0.172 0.000 1.245 707 L CA 0.006 54.920 54.840 0.123 0.000 1.064 707 L CB -0.168 41.968 42.059 0.128 0.000 1.350 707 L HN 0.182 nan 8.230 nan 0.000 0.455 708 R N -2.464 118.097 120.500 0.102 0.000 2.573 708 R HA 0.053 4.391 4.340 -0.003 0.000 0.224 708 R C 1.868 178.181 176.300 0.022 0.000 0.904 708 R CA 0.799 56.932 56.100 0.055 0.000 0.995 708 R CB -0.372 29.882 30.300 -0.077 0.000 1.430 708 R HN 0.113 nan 8.270 nan 0.000 0.631 709 S N -0.212 115.501 115.700 0.023 0.000 2.446 709 S HA -0.012 4.456 4.470 -0.003 0.000 0.225 709 S C 1.455 176.079 174.600 0.040 0.000 1.016 709 S CA 1.080 59.294 58.200 0.025 0.000 0.943 709 S CB -0.191 63.020 63.200 0.019 0.000 0.786 709 S HN 0.301 nan 8.310 nan 0.000 0.508 710 T N 2.546 117.128 114.554 0.046 0.000 2.915 710 T HA 0.167 4.515 4.350 -0.003 0.000 0.269 710 T C 2.075 176.805 174.700 0.050 0.000 1.071 710 T CA 1.124 63.254 62.100 0.050 0.000 1.132 710 T CB -0.551 68.347 68.868 0.051 0.000 0.878 710 T HN 0.616 nan 8.240 nan 0.000 0.479 711 A N 1.297 124.148 122.820 0.051 0.000 1.969 711 A HA 0.222 4.540 4.320 -0.003 0.000 0.218 711 A C 2.561 180.168 177.584 0.038 0.000 1.169 711 A CA 1.522 53.583 52.037 0.040 0.000 0.635 711 A CB -1.096 17.933 19.000 0.048 0.000 0.810 711 A HN 0.501 nan 8.150 nan 0.000 0.445 712 G N -0.148 108.680 108.800 0.046 0.000 2.394 712 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.215 712 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.215 712 G C 1.050 175.999 174.900 0.082 0.000 1.165 712 G CA 1.031 46.169 45.100 0.063 0.000 0.784 712 G HN 0.423 nan 8.290 nan 0.000 0.535 713 D N 0.799 121.242 120.400 0.073 0.000 2.182 713 D HA -0.111 4.527 4.640 -0.003 0.000 0.201 713 D C 2.452 178.807 176.300 0.092 0.000 0.986 713 D CA 0.444 54.492 54.000 0.080 0.000 0.847 713 D CB -0.009 40.830 40.800 0.065 0.000 0.942 713 D HN 0.220 nan 8.370 nan 0.000 0.467 714 I N 0.990 121.612 120.570 0.085 0.000 2.233 714 I HA -0.144 4.024 4.170 -0.003 0.000 0.243 714 I C 2.503 178.697 176.117 0.127 0.000 1.093 714 I CA 0.643 62.007 61.300 0.105 0.000 1.380 714 I CB -1.412 36.614 38.000 0.044 0.000 1.067 714 I HN -0.104 nan 8.210 nan 0.000 0.413 715 A N 1.353 124.221 122.820 0.080 0.000 1.877 715 A HA -0.185 4.133 4.320 -0.003 0.000 0.216 715 A C 2.437 180.062 177.584 0.067 0.000 1.186 715 A CA 2.355 54.434 52.037 0.069 0.000 0.620 715 A CB -0.962 18.077 19.000 0.066 0.000 0.822 715 A HN 0.546 nan 8.150 nan 0.000 0.443 716 S N -0.336 115.422 115.700 0.097 0.000 2.507 716 S HA -0.059 4.410 4.470 -0.003 0.000 0.235 716 S C 1.565 176.145 174.600 -0.033 0.000 0.988 716 S CA 1.328 59.572 58.200 0.073 0.000 0.944 716 S CB -0.124 63.247 63.200 0.285 0.000 0.762 716 S HN 0.624 nan 8.310 nan 0.000 0.526 717 K N -0.421 120.002 120.400 0.039 0.000 2.262 717 K HA 0.176 4.494 4.320 -0.003 0.000 0.200 717 K C 0.924 177.446 176.600 -0.130 0.000 1.049 717 K CA 0.653 56.927 56.287 -0.022 0.000 0.979 717 K CB -0.002 32.509 32.500 0.019 0.000 0.773 717 K HN 0.409 nan 8.250 nan 0.000 0.474 718 Y N -0.184 120.065 120.300 -0.084 0.000 2.498 718 Y HA 0.160 4.708 4.550 -0.003 0.000 0.259 718 Y C 0.319 176.149 175.900 -0.117 0.000 1.086 718 Y CA -0.498 57.556 58.100 -0.076 0.000 1.287 718 Y CB 0.488 38.919 38.460 -0.048 0.000 1.146 718 Y HN -0.121 nan 8.280 nan 0.000 0.523 719 L N 3.371 124.562 121.223 -0.055 0.000 2.433 719 L HA 0.090 4.428 4.340 -0.003 0.000 0.284 719 L C -0.077 176.582 176.870 -0.352 0.000 1.120 719 L CA -0.560 54.164 54.840 -0.193 0.000 0.879 719 L CB -0.446 41.465 42.059 -0.247 0.000 1.232 719 L HN 0.146 nan 8.230 nan 0.000 0.454 720 D N 5.855 126.171 120.400 -0.139 0.000 2.451 720 D HA -0.051 4.587 4.640 -0.003 0.000 0.254 720 D C -1.965 174.360 176.300 0.042 0.000 1.204 720 D CA -1.522 52.450 54.000 -0.046 0.000 0.896 720 D CB 0.708 41.520 40.800 0.020 0.000 1.136 720 D HN 0.316 nan 8.370 nan 0.000 0.499 721 P HA -0.097 nan 4.420 nan 0.000 0.245 721 P C -0.142 177.375 177.300 0.361 0.000 1.203 721 P CA 0.778 64.138 63.100 0.434 0.000 0.754 721 P CB -0.277 31.669 31.700 0.409 0.000 0.896 722 F N -1.981 118.037 119.950 0.114 0.000 2.781 722 F HA 0.139 4.665 4.527 -0.003 0.000 0.322 722 F C 1.152 176.916 175.800 -0.060 0.000 1.108 722 F CA -0.781 57.245 58.000 0.044 0.000 1.179 722 F CB -0.016 38.988 39.000 0.007 0.000 1.072 722 F HN -0.096 nan 8.300 nan 0.000 0.545 723 N N 0.144 118.918 118.700 0.124 0.000 2.499 723 N HA 0.018 4.756 4.740 -0.003 0.000 0.281 723 N C 1.013 176.541 175.510 0.030 0.000 1.098 723 N CA -0.239 52.823 53.050 0.019 0.000 0.979 723 N CB 0.818 39.360 38.487 0.093 0.000 1.121 723 N HN 0.012 nan 8.380 nan 0.000 0.466 724 F N 2.297 122.238 119.950 -0.014 0.000 2.053 724 F HA -0.362 4.163 4.527 -0.003 0.000 0.295 724 F C 2.645 178.430 175.800 -0.025 0.000 1.102 724 F CA 2.671 60.570 58.000 -0.168 0.000 1.225 724 F CB -0.804 37.954 39.000 -0.404 0.000 0.961 724 F HN 0.727 nan 8.300 nan 0.000 0.495 725 A N -1.813 121.136 122.820 0.215 0.000 1.978 725 A HA -0.260 4.058 4.320 -0.003 0.000 0.220 725 A C 1.972 179.680 177.584 0.206 0.000 1.170 725 A CA 1.739 53.885 52.037 0.182 0.000 0.636 725 A CB -1.199 17.897 19.000 0.161 0.000 0.810 725 A HN 0.594 nan 8.150 nan 0.000 0.448 726 Y N -1.157 119.200 120.300 0.094 0.000 2.510 726 Y HA 0.106 4.655 4.550 -0.003 0.000 0.273 726 Y C 2.170 178.120 175.900 0.083 0.000 1.119 726 Y CA 0.709 58.858 58.100 0.081 0.000 1.286 726 Y CB 0.356 38.862 38.460 0.076 0.000 1.061 726 Y HN 0.085 nan 8.280 nan 0.000 0.542 727 V N 0.046 120.081 119.914 0.202 0.000 2.239 727 V HA -0.347 3.771 4.120 -0.003 0.000 0.242 727 V C 2.240 178.458 176.094 0.205 0.000 1.038 727 V CA 2.243 64.659 62.300 0.194 0.000 1.002 727 V CB -0.510 31.445 31.823 0.221 0.000 0.641 727 V HN 0.397 nan 8.190 nan 0.000 0.449 728 M N -0.242 119.524 119.600 0.277 0.000 2.146 728 M HA -0.173 4.305 4.480 -0.003 0.000 0.256 728 M C 1.042 177.405 176.300 0.105 0.000 1.075 728 M CA 1.777 57.233 55.300 0.259 0.000 1.082 728 M CB -0.363 32.403 32.600 0.277 0.000 1.355 728 M HN 0.422 nan 8.290 nan 0.000 0.402 729 A N -0.497 122.334 122.820 0.018 0.000 2.302 729 A HA 0.475 4.793 4.320 -0.003 0.000 0.285 729 A C 0.755 178.247 177.584 -0.154 0.000 1.105 729 A CA -0.392 51.596 52.037 -0.082 0.000 0.816 729 A CB 0.519 19.437 19.000 -0.137 0.000 1.067 729 A HN 0.584 nan 8.150 nan 0.000 0.489 730 R N -0.627 119.784 120.500 -0.148 0.000 3.862 730 R HA -0.180 4.158 4.340 -0.003 0.000 0.470 730 R C 1.114 177.332 176.300 -0.136 0.000 0.879 730 R CA 1.700 57.707 56.100 -0.156 0.000 1.508 730 R CB -2.058 28.105 30.300 -0.228 0.000 2.170 730 R HN 0.754 nan 8.270 nan 0.000 0.496 731 T N -1.185 113.308 114.554 -0.102 0.000 3.044 731 T HA 0.319 4.667 4.350 -0.003 0.000 0.250 731 T C 1.321 175.965 174.700 -0.093 0.000 1.081 731 T CA 1.845 63.858 62.100 -0.145 0.000 1.040 731 T CB 0.385 69.240 68.868 -0.021 0.000 0.962 731 T HN 0.692 nan 8.240 nan 0.000 0.506 732 G N 0.677 109.443 108.800 -0.057 0.000 2.611 732 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.208 732 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.208 732 G C 1.428 176.321 174.900 -0.010 0.000 1.201 732 G CA 0.580 45.654 45.100 -0.043 0.000 0.739 732 G HN 0.891 nan 8.290 nan 0.000 0.528 733 A N 0.558 123.388 122.820 0.016 0.000 1.900 733 A HA 0.038 4.356 4.320 -0.003 0.000 0.250 733 A C 1.400 179.007 177.584 0.039 0.000 2.132 733 A CA 3.534 55.595 52.037 0.040 0.000 0.861 733 A CB -0.441 18.613 19.000 0.089 0.000 0.830 733 A HN 1.868 nan 8.150 nan 0.000 0.499 734 R N -2.882 117.651 120.500 0.054 0.000 2.594 734 R HA 0.519 4.857 4.340 -0.003 0.000 0.265 734 R C -0.564 175.758 176.300 0.037 0.000 1.070 734 R CA 0.699 56.823 56.100 0.041 0.000 0.909 734 R CB 1.514 31.846 30.300 0.054 0.000 1.243 734 R HN 2.092 nan 8.270 nan 0.000 0.455 735 G N 0.923 109.732 108.800 0.015 0.000 2.592 735 G HA2 0.242 4.200 3.960 -0.003 0.000 0.685 735 G HA3 0.242 4.200 3.960 -0.003 0.000 0.685 735 G C -1.479 173.412 174.900 -0.015 0.000 1.278 735 G CA -0.323 44.782 45.100 0.009 0.000 0.822 735 G HN 0.918 nan 8.290 nan 0.000 0.652 736 S N -0.180 115.512 115.700 -0.013 0.000 2.536 736 S HA 0.691 5.160 4.470 -0.003 0.000 0.287 736 S C 1.594 176.184 174.600 -0.015 0.000 1.101 736 S CA 0.492 58.678 58.200 -0.023 0.000 0.950 736 S CB 1.765 64.958 63.200 -0.012 0.000 1.056 736 S HN 2.085 nan 8.310 nan 0.000 0.481 737 V N 3.136 123.031 119.914 -0.031 0.000 2.392 737 V HA -0.102 4.016 4.120 -0.003 0.000 0.249 737 V C 2.222 178.334 176.094 0.029 0.000 1.059 737 V CA 1.234 63.532 62.300 -0.002 0.000 1.051 737 V CB -1.324 30.497 31.823 -0.004 0.000 0.658 737 V HN 0.822 nan 8.190 nan 0.000 0.455 738 L N 2.547 123.780 121.223 0.015 0.000 2.263 738 L HA -0.147 4.192 4.340 -0.003 0.000 0.216 738 L C 2.281 179.171 176.870 0.034 0.000 1.111 738 L CA 2.529 57.380 54.840 0.018 0.000 0.773 738 L CB -1.649 40.414 42.059 0.006 0.000 0.906 738 L HN 0.871 nan 8.230 nan 0.000 0.439 739 N N -1.567 117.159 118.700 0.044 0.000 2.171 739 N HA 0.025 4.764 4.740 -0.003 0.000 0.212 739 N C 1.563 177.127 175.510 0.089 0.000 1.184 739 N CA -0.050 53.044 53.050 0.072 0.000 0.888 739 N CB 0.513 39.036 38.487 0.059 0.000 1.038 739 N HN 0.249 nan 8.380 nan 0.000 0.517 740 I N 1.549 122.169 120.570 0.084 0.000 2.233 740 I HA -0.176 3.993 4.170 -0.003 0.000 0.243 740 I C 2.004 178.197 176.117 0.126 0.000 1.093 740 I CA 1.078 62.452 61.300 0.124 0.000 1.380 740 I CB -0.686 37.411 38.000 0.161 0.000 1.067 740 I HN 0.079 nan 8.210 nan 0.000 0.413 741 T N 0.723 115.340 114.554 0.104 0.000 2.450 741 T HA -0.344 4.004 4.350 -0.003 0.000 0.250 741 T C 1.820 176.556 174.700 0.060 0.000 1.264 741 T CA 1.935 64.078 62.100 0.072 0.000 1.191 741 T CB -0.602 68.293 68.868 0.046 0.000 0.862 741 T HN 0.360 nan 8.240 nan 0.000 0.411 742 Q N -0.067 119.770 119.800 0.062 0.000 2.103 742 Q HA -0.230 4.109 4.340 -0.003 0.000 0.213 742 Q C 2.474 178.568 176.000 0.156 0.000 1.008 742 Q CA 1.973 57.819 55.803 0.072 0.000 0.879 742 Q CB -0.335 28.512 28.738 0.183 0.000 0.946 742 Q HN 0.552 nan 8.270 nan 0.000 0.413 743 M N -0.773 118.970 119.600 0.239 0.000 2.084 743 M HA -0.214 4.264 4.480 -0.003 0.000 0.259 743 M C 2.318 178.705 176.300 0.145 0.000 1.072 743 M CA 1.841 57.294 55.300 0.254 0.000 1.107 743 M CB -0.362 32.343 32.600 0.175 0.000 1.299 743 M HN 0.292 nan 8.290 nan 0.000 0.413 744 A N -0.541 122.340 122.820 0.102 0.000 1.970 744 A HA 0.347 4.665 4.320 -0.003 0.000 0.216 744 A C 0.867 178.462 177.584 0.019 0.000 1.170 744 A CA 1.220 53.296 52.037 0.065 0.000 0.645 744 A CB -0.246 18.798 19.000 0.073 0.000 0.816 744 A HN 0.508 nan 8.150 nan 0.000 0.447 745 A N -0.432 122.391 122.820 0.005 0.000 2.466 745 A HA 0.574 4.893 4.320 -0.003 0.000 0.284 745 A C -0.089 177.471 177.584 -0.039 0.000 1.049 745 A CA -0.181 51.837 52.037 -0.032 0.000 0.760 745 A CB -0.307 18.672 19.000 -0.034 0.000 1.274 745 A HN 1.686 nan 8.150 nan 0.000 0.412 746 M N 1.721 121.285 119.600 -0.059 0.000 4.047 746 M HA -0.195 4.283 4.480 -0.003 0.000 0.157 746 M C -0.614 175.579 176.300 -0.178 0.000 1.532 746 M CA 0.930 56.184 55.300 -0.078 0.000 1.097 746 M CB -1.216 31.416 32.600 0.053 0.000 1.346 746 M HN 0.577 nan 8.290 nan 0.000 0.190 747 L N 2.791 123.828 121.223 -0.311 0.000 1.982 747 L HA 0.327 4.665 4.340 -0.003 0.000 0.206 747 L C 1.422 178.068 176.870 -0.373 0.000 1.078 747 L CA 1.080 55.702 54.840 -0.363 0.000 0.749 747 L CB -1.316 40.428 42.059 -0.525 0.000 0.894 747 L HN 1.385 nan 8.230 nan 0.000 0.436 748 G N 0.746 109.213 108.800 -0.556 0.000 3.439 748 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.684 748 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.684 748 G C -0.458 173.821 174.900 -1.035 0.000 1.005 748 G CA -0.237 44.132 45.100 -1.220 0.000 0.837 748 G HN 0.536 nan 8.290 nan 0.000 0.470 749 Q N -0.425 118.682 119.800 -1.156 0.000 3.072 749 Q HA -0.145 4.193 4.340 -0.003 0.000 0.063 749 Q C 0.087 175.939 176.000 -0.247 0.000 1.624 749 Q CA 1.421 56.948 55.803 -0.460 0.000 0.332 749 Q CB -0.146 28.401 28.738 -0.319 0.000 0.594 749 Q HN 0.847 nan 8.270 nan 0.000 0.321 750 Q N 2.300 122.013 119.800 -0.146 0.000 2.842 750 Q HA 0.238 4.576 4.340 -0.003 0.000 0.323 750 Q C -0.371 175.617 176.000 -0.020 0.000 1.111 750 Q CA 0.030 55.812 55.803 -0.036 0.000 1.047 750 Q CB 1.171 29.949 28.738 0.066 0.000 1.280 750 Q HN 0.627 nan 8.270 nan 0.000 0.475 751 S N 1.004 116.680 115.700 -0.039 0.000 2.626 751 S HA 0.132 4.601 4.470 -0.003 0.000 0.303 751 S C 0.219 174.818 174.600 -0.002 0.000 1.256 751 S CA -0.163 58.023 58.200 -0.023 0.000 1.069 751 S CB 0.015 63.196 63.200 -0.031 0.000 0.807 751 S HN 0.404 nan 8.310 nan 0.000 0.500 752 V N 3.854 123.773 119.914 0.008 0.000 3.160 752 V HA 0.716 4.834 4.120 -0.003 0.000 0.310 752 V C 0.831 176.929 176.094 0.006 0.000 1.181 752 V CA -0.521 61.784 62.300 0.009 0.000 1.047 752 V CB 1.342 33.175 31.823 0.017 0.000 1.068 752 V HN 1.070 nan 8.190 nan 0.000 0.441 753 R N 0.751 121.252 120.500 0.002 0.000 4.018 753 R HA -0.231 4.107 4.340 -0.003 0.000 0.412 753 R C 1.286 177.583 176.300 -0.005 0.000 1.112 753 R CA 2.175 58.274 56.100 -0.000 0.000 1.358 753 R CB -1.555 28.748 30.300 0.006 0.000 1.925 753 R HN 2.706 nan 8.270 nan 0.000 0.561 754 G N -1.485 107.311 108.800 -0.007 0.000 2.278 754 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.210 754 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.210 754 G C -0.026 174.865 174.900 -0.014 0.000 1.000 754 G CA 0.349 45.442 45.100 -0.012 0.000 0.635 754 G HN 0.389 nan 8.290 nan 0.000 0.495 755 E N 0.231 120.425 120.200 -0.010 0.000 2.518 755 E HA 0.620 4.968 4.350 -0.003 0.000 0.248 755 E C 0.511 177.106 176.600 -0.010 0.000 1.028 755 E CA -0.779 55.614 56.400 -0.012 0.000 0.922 755 E CB 0.929 30.625 29.700 -0.006 0.000 1.299 755 E HN 0.351 nan 8.360 nan 0.000 0.457 756 R N 0.247 120.740 120.500 -0.012 0.000 2.583 756 R HA 0.294 4.632 4.340 -0.003 0.000 0.268 756 R C 0.271 176.583 176.300 0.019 0.000 1.101 756 R CA -0.623 55.468 56.100 -0.014 0.000 1.180 756 R CB 0.377 30.661 30.300 -0.027 0.000 1.128 756 R HN 0.409 nan 8.270 nan 0.000 0.568 757 I N 4.089 124.679 120.570 0.033 0.000 2.624 757 I HA -0.070 4.098 4.170 -0.003 0.000 0.307 757 I C 0.896 177.111 176.117 0.164 0.000 1.191 757 I CA 0.582 61.966 61.300 0.140 0.000 1.708 757 I CB -1.430 36.752 38.000 0.303 0.000 1.521 757 I HN 0.531 nan 8.210 nan 0.000 0.805 758 K N 6.709 127.176 120.400 0.111 0.000 2.462 758 K HA 0.294 4.613 4.320 -0.003 0.000 0.257 758 K C 0.694 177.368 176.600 0.123 0.000 1.062 758 K CA -0.821 55.526 56.287 0.100 0.000 0.923 758 K CB 0.246 32.781 32.500 0.058 0.000 1.210 758 K HN 0.334 nan 8.250 nan 0.000 0.502 759 R N -0.697 119.858 120.500 0.092 0.000 2.817 759 R HA 0.034 4.373 4.340 -0.003 0.000 0.264 759 R C 0.424 176.764 176.300 0.066 0.000 1.009 759 R CA 0.651 56.804 56.100 0.088 0.000 1.133 759 R CB -0.347 29.986 30.300 0.055 0.000 1.013 759 R HN 0.977 nan 8.270 nan 0.000 0.453 760 G N -0.368 108.462 108.800 0.049 0.000 3.584 760 G HA2 0.068 4.026 3.960 -0.003 0.000 0.201 760 G HA3 0.068 4.026 3.960 -0.003 0.000 0.201 760 G C -0.426 174.325 174.900 -0.248 0.000 1.176 760 G CA -0.200 44.844 45.100 -0.093 0.000 0.902 760 G HN 0.524 nan 8.290 nan 0.000 0.678 761 Y N 0.302 120.604 120.300 0.004 0.000 2.696 761 Y HA 0.445 4.993 4.550 -0.003 0.000 0.255 761 Y C 0.782 176.659 175.900 -0.038 0.000 1.103 761 Y CA -1.001 57.087 58.100 -0.018 0.000 1.126 761 Y CB 0.421 38.866 38.460 -0.025 0.000 1.197 761 Y HN 0.118 nan 8.280 nan 0.000 0.574 762 M N 1.680 121.318 119.600 0.063 0.000 3.616 762 M HA -0.268 4.210 4.480 -0.003 0.000 0.163 762 M C -0.361 175.886 176.300 -0.088 0.000 1.444 762 M CA 1.226 56.528 55.300 0.003 0.000 0.961 762 M CB -0.997 31.610 32.600 0.011 0.000 1.306 762 M HN 0.536 nan 8.290 nan 0.000 0.505 763 T N 3.568 118.068 114.554 -0.089 0.000 2.348 763 T HA -0.192 4.156 4.350 -0.003 0.000 0.523 763 T C 0.698 175.326 174.700 -0.120 0.000 0.831 763 T CA 1.401 63.405 62.100 -0.160 0.000 2.766 763 T CB -0.916 67.699 68.868 -0.422 0.000 1.696 763 T HN 0.939 nan 8.240 nan 0.000 0.448 764 R N -0.533 120.001 120.500 0.055 0.000 1.932 764 R HA 0.087 4.425 4.340 -0.003 0.000 0.090 764 R C 1.322 177.788 176.300 0.277 0.000 0.795 764 R CA 0.297 56.484 56.100 0.145 0.000 2.486 764 R CB -0.632 29.714 30.300 0.077 0.000 1.216 764 R HN 0.436 nan 8.270 nan 0.000 0.503 765 T N 0.749 115.467 114.554 0.274 0.000 12.278 765 T HA -0.200 4.149 4.350 -0.003 0.000 0.418 765 T C -0.076 174.809 174.700 0.308 0.000 1.446 765 T CA 2.019 64.308 62.100 0.314 0.000 2.394 765 T CB -0.606 68.499 68.868 0.395 0.000 2.852 765 T HN 0.315 nan 8.240 nan 0.000 0.835 766 L N 1.685 123.029 121.223 0.201 0.000 2.470 766 L HA 0.323 4.661 4.340 -0.003 0.000 0.268 766 L C -1.918 174.817 176.870 -0.225 0.000 0.964 766 L CA -1.632 53.175 54.840 -0.055 0.000 0.839 766 L CB 2.365 44.232 42.059 -0.320 0.000 1.276 766 L HN 0.007 nan 8.230 nan 0.000 0.403 767 P HA -0.092 nan 4.420 nan 0.000 0.236 767 P C 0.805 177.873 177.300 -0.387 0.000 1.172 767 P CA 0.896 63.707 63.100 -0.482 0.000 0.759 767 P CB -0.082 31.195 31.700 -0.706 0.000 0.843 768 H N -1.593 117.139 119.070 -0.563 0.000 2.547 768 H HA 0.152 4.707 4.556 -0.003 0.000 0.266 768 H C 0.550 175.612 175.328 -0.443 0.000 0.988 768 H CA 0.177 55.895 56.048 -0.549 0.000 1.147 768 H CB -0.089 29.264 29.762 -0.681 0.000 1.365 768 H HN 0.248 nan 8.280 nan 0.000 0.589 769 F N 0.720 120.708 119.950 0.064 0.000 2.575 769 F HA 0.314 4.839 4.527 -0.003 0.000 0.330 769 F C 0.620 176.428 175.800 0.013 0.000 1.056 769 F CA -1.314 56.719 58.000 0.055 0.000 0.964 769 F CB 1.800 40.854 39.000 0.091 0.000 1.258 769 F HN -0.272 nan 8.300 nan 0.000 0.484 770 K N 3.209 123.758 120.400 0.248 0.000 2.249 770 K HA 0.279 4.598 4.320 -0.003 0.000 0.280 770 K C -2.492 174.186 176.600 0.129 0.000 1.033 770 K CA -1.742 54.627 56.287 0.136 0.000 0.946 770 K CB 0.864 33.433 32.500 0.116 0.000 1.005 770 K HN 0.168 nan 8.250 nan 0.000 0.469 771 P HA -0.123 nan 4.420 nan 0.000 0.265 771 P C -1.127 176.235 177.300 0.103 0.000 1.187 771 P CA 0.532 63.629 63.100 -0.006 0.000 0.766 771 P CB -0.057 31.622 31.700 -0.036 0.000 0.820 772 Y N -1.034 119.319 120.300 0.088 0.000 2.944 772 Y HA -0.211 4.337 4.550 -0.003 0.000 0.136 772 Y C 0.288 176.227 175.900 0.064 0.000 1.830 772 Y CA 0.499 58.644 58.100 0.075 0.000 0.957 772 Y CB -1.957 36.543 38.460 0.067 0.000 1.558 772 Y HN 0.367 nan 8.280 nan 0.000 0.345 773 D N 2.473 122.959 120.400 0.143 0.000 2.505 773 D HA 0.494 5.132 4.640 -0.003 0.000 0.250 773 D C 0.276 176.593 176.300 0.030 0.000 1.164 773 D CA -0.593 53.450 54.000 0.072 0.000 0.870 773 D CB 0.586 41.399 40.800 0.022 0.000 1.160 773 D HN 0.361 nan 8.370 nan 0.000 0.549 774 I N 1.345 121.931 120.570 0.026 0.000 3.956 774 I HA 0.073 4.241 4.170 -0.003 0.000 0.333 774 I C 1.174 177.267 176.117 -0.041 0.000 1.302 774 I CA -0.283 61.020 61.300 0.006 0.000 1.122 774 I CB 0.087 38.104 38.000 0.028 0.000 1.013 774 I HN 0.221 nan 8.210 nan 0.000 0.405 775 S N 2.828 118.483 115.700 -0.075 0.000 2.560 775 S HA 0.049 4.517 4.470 -0.003 0.000 0.276 775 S C -0.844 173.669 174.600 -0.144 0.000 1.350 775 S CA -0.798 57.338 58.200 -0.106 0.000 1.024 775 S CB 0.677 63.793 63.200 -0.139 0.000 0.864 775 S HN 0.073 nan 8.310 nan 0.000 0.536 776 P HA -0.163 nan 4.420 nan 0.000 0.215 776 P C 1.251 178.370 177.300 -0.301 0.000 1.157 776 P CA 1.390 64.360 63.100 -0.216 0.000 0.868 776 P CB -0.184 31.339 31.700 -0.294 0.000 0.788 777 E N 0.611 120.659 120.200 -0.253 0.000 2.110 777 E HA -0.082 4.267 4.350 -0.003 0.000 0.193 777 E C 1.372 177.802 176.600 -0.283 0.000 0.988 777 E CA 0.752 57.021 56.400 -0.218 0.000 0.804 777 E CB -1.090 28.607 29.700 -0.006 0.000 0.745 777 E HN 0.157 nan 8.360 nan 0.000 0.458 778 A N 1.201 123.739 122.820 -0.470 0.000 2.262 778 A HA 0.206 4.524 4.320 -0.003 0.000 0.273 778 A C 0.706 178.145 177.584 -0.240 0.000 1.202 778 A CA 0.231 51.992 52.037 -0.460 0.000 0.811 778 A CB 0.133 18.765 19.000 -0.615 0.000 1.159 778 A HN 0.248 nan 8.150 nan 0.000 0.505 779 R N -1.388 119.127 120.500 0.024 0.000 3.973 779 R HA -0.260 4.079 4.340 -0.003 0.000 0.322 779 R C 0.747 176.803 176.300 -0.406 0.000 1.238 779 R CA 1.231 57.300 56.100 -0.051 0.000 0.937 779 R CB -2.520 27.762 30.300 -0.030 0.000 1.340 779 R HN 2.442 nan 8.270 nan 0.000 0.552 780 G N -0.723 107.346 108.800 -1.218 0.000 2.298 780 G HA2 0.141 4.099 3.960 -0.003 0.000 0.309 780 G HA3 0.141 4.099 3.960 -0.003 0.000 0.309 780 G C -0.489 174.013 174.900 -0.665 0.000 1.279 780 G CA -0.387 44.025 45.100 -1.147 0.000 1.042 780 G HN 0.486 nan 8.290 nan 0.000 0.480 781 F N -1.011 118.639 119.950 -0.499 0.000 2.144 781 F HA -0.123 4.402 4.527 -0.003 0.000 0.487 781 F C -0.201 175.331 175.800 -0.446 0.000 1.250 781 F CA -0.289 57.457 58.000 -0.423 0.000 1.572 781 F CB -0.493 38.236 39.000 -0.452 0.000 2.498 781 F HN 0.631 nan 8.300 nan 0.000 0.729 782 I N 8.098 128.657 120.570 -0.019 0.000 2.365 782 I HA 0.114 4.282 4.170 -0.003 0.000 0.291 782 I C 0.472 176.616 176.117 0.045 0.000 1.004 782 I CA 0.138 61.429 61.300 -0.014 0.000 1.311 782 I CB 0.922 38.844 38.000 -0.131 0.000 1.401 782 I HN 0.495 nan 8.210 nan 0.000 0.491 783 Y N 2.075 122.524 120.300 0.248 0.000 2.517 783 Y HA 0.114 4.662 4.550 -0.003 0.000 0.281 783 Y C 1.348 177.280 175.900 0.054 0.000 1.125 783 Y CA -0.119 58.097 58.100 0.193 0.000 1.283 783 Y CB 0.147 38.681 38.460 0.123 0.000 1.042 783 Y HN 0.445 nan 8.280 nan 0.000 0.547 784 S N 0.525 116.297 115.700 0.120 0.000 2.592 784 S HA 0.220 4.688 4.470 -0.003 0.000 0.271 784 S C 0.264 174.789 174.600 -0.125 0.000 1.326 784 S CA -0.701 57.510 58.200 0.018 0.000 1.024 784 S CB 0.928 64.137 63.200 0.016 0.000 0.921 784 S HN 0.320 nan 8.310 nan 0.000 0.527 785 S N 1.216 116.853 115.700 -0.105 0.000 2.565 785 S HA 0.449 4.917 4.470 -0.003 0.000 0.290 785 S C 0.476 175.005 174.600 -0.119 0.000 1.150 785 S CA -0.757 57.354 58.200 -0.148 0.000 1.058 785 S CB 0.118 63.291 63.200 -0.046 0.000 1.032 785 S HN 0.541 nan 8.310 nan 0.000 0.510 786 F N 0.778 120.714 119.950 -0.023 0.000 2.481 786 F HA -0.055 4.470 4.527 -0.003 0.000 0.297 786 F C 2.692 178.497 175.800 0.008 0.000 1.095 786 F CA 0.622 58.612 58.000 -0.016 0.000 1.465 786 F CB -0.039 38.948 39.000 -0.021 0.000 1.098 786 F HN 0.562 nan 8.300 nan 0.000 0.585 787 R N 0.185 120.770 120.500 0.142 0.000 2.048 787 R HA -0.055 4.283 4.340 -0.003 0.000 0.221 787 R C 2.168 178.512 176.300 0.072 0.000 1.174 787 R CA 1.680 57.838 56.100 0.097 0.000 0.971 787 R CB -0.953 29.390 30.300 0.071 0.000 0.863 787 R HN 0.090 nan 8.270 nan 0.000 0.439 788 T N -0.119 114.463 114.554 0.047 0.000 2.701 788 T HA -0.195 4.153 4.350 -0.003 0.000 0.265 788 T C 0.830 175.566 174.700 0.060 0.000 1.032 788 T CA 1.752 63.882 62.100 0.050 0.000 1.158 788 T CB -0.635 68.256 68.868 0.039 0.000 0.854 788 T HN 0.680 nan 8.240 nan 0.000 0.463 789 G N 0.713 109.547 108.800 0.056 0.000 3.445 789 G HA2 -0.040 3.918 3.960 -0.003 0.000 0.686 789 G HA3 -0.040 3.918 3.960 -0.003 0.000 0.686 789 G C -0.713 174.222 174.900 0.058 0.000 1.113 789 G CA -0.979 44.164 45.100 0.071 0.000 0.974 789 G HN 0.361 nan 8.290 nan 0.000 0.492 790 L N 1.960 123.219 121.223 0.059 0.000 2.578 790 L HA 0.107 4.446 4.340 -0.003 0.000 0.279 790 L C 1.384 178.302 176.870 0.080 0.000 1.227 790 L CA 0.918 55.789 54.840 0.051 0.000 0.900 790 L CB 0.534 42.645 42.059 0.086 0.000 1.144 790 L HN 0.633 nan 8.230 nan 0.000 0.496 791 K N 4.994 125.448 120.400 0.089 0.000 2.202 791 K HA 0.152 4.470 4.320 -0.003 0.000 0.264 791 K C -1.399 175.250 176.600 0.081 0.000 1.010 791 K CA -1.458 54.885 56.287 0.093 0.000 0.940 791 K CB 0.955 33.527 32.500 0.120 0.000 0.983 791 K HN 0.283 nan 8.250 nan 0.000 0.475 792 P HA -0.132 nan 4.420 nan 0.000 0.221 792 P C 0.424 177.685 177.300 -0.066 0.000 1.145 792 P CA 1.261 64.362 63.100 0.003 0.000 0.795 792 P CB 0.346 32.036 31.700 -0.016 0.000 0.775 793 T N -1.250 113.265 114.554 -0.066 0.000 2.901 793 T HA -0.033 4.316 4.350 -0.003 0.000 0.252 793 T C 1.597 176.331 174.700 0.058 0.000 1.035 793 T CA 0.840 62.860 62.100 -0.133 0.000 1.142 793 T CB -0.507 68.334 68.868 -0.045 0.000 0.869 793 T HN 0.228 nan 8.240 nan 0.000 0.442 794 E N 1.094 121.429 120.200 0.224 0.000 2.070 794 E HA -0.140 4.209 4.350 -0.003 0.000 0.197 794 E C 2.113 178.872 176.600 0.265 0.000 1.004 794 E CA 0.977 57.567 56.400 0.316 0.000 0.805 794 E CB -0.337 29.483 29.700 0.201 0.000 0.744 794 E HN 0.295 nan 8.360 nan 0.000 0.451 795 L N -0.062 121.273 121.223 0.187 0.000 2.127 795 L HA -0.192 4.146 4.340 -0.003 0.000 0.211 795 L C 2.129 179.089 176.870 0.151 0.000 1.089 795 L CA 1.152 56.107 54.840 0.191 0.000 0.757 795 L CB -0.091 42.058 42.059 0.149 0.000 0.899 795 L HN 0.095 nan 8.230 nan 0.000 0.434 796 F N -1.173 118.763 119.950 -0.023 0.000 2.293 796 F HA -0.083 4.442 4.527 -0.003 0.000 0.297 796 F C 1.815 177.577 175.800 -0.063 0.000 1.089 796 F CA 1.122 59.062 58.000 -0.100 0.000 1.377 796 F CB -0.115 38.748 39.000 -0.228 0.000 1.051 796 F HN -0.014 nan 8.300 nan 0.000 0.511 797 F N -0.996 119.074 119.950 0.200 0.000 2.084 797 F HA -0.226 4.300 4.527 -0.003 0.000 0.296 797 F C 2.671 178.508 175.800 0.063 0.000 1.111 797 F CA 1.681 59.765 58.000 0.140 0.000 1.224 797 F CB -0.708 38.386 39.000 0.157 0.000 0.991 797 F HN 0.006 nan 8.300 nan 0.000 0.471 798 H N 0.157 119.348 119.070 0.202 0.000 2.423 798 H HA -0.054 4.500 4.556 -0.003 0.000 0.297 798 H C 1.939 177.287 175.328 0.034 0.000 1.075 798 H CA 1.279 57.388 56.048 0.101 0.000 1.342 798 H CB -0.208 29.615 29.762 0.102 0.000 1.395 798 H HN 0.164 nan 8.280 nan 0.000 0.530 799 A N 0.684 123.383 122.820 -0.202 0.000 1.898 799 A HA 0.054 4.372 4.320 -0.003 0.000 0.216 799 A C 2.562 179.967 177.584 -0.298 0.000 1.181 799 A CA 1.344 53.194 52.037 -0.311 0.000 0.620 799 A CB -1.186 17.626 19.000 -0.313 0.000 0.819 799 A HN 0.578 nan 8.150 nan 0.000 0.442 800 A N -0.444 122.202 122.820 -0.289 0.000 2.067 800 A HA 0.210 4.528 4.320 -0.003 0.000 0.219 800 A C 2.223 179.759 177.584 -0.080 0.000 1.158 800 A CA 1.633 53.556 52.037 -0.190 0.000 0.661 800 A CB -1.089 17.843 19.000 -0.113 0.000 0.801 800 A HN 0.624 nan 8.150 nan 0.000 0.452 801 G N -0.012 108.751 108.800 -0.062 0.000 2.464 801 G HA2 0.090 4.048 3.960 -0.003 0.000 0.214 801 G HA3 0.090 4.048 3.960 -0.003 0.000 0.214 801 G C 1.270 176.129 174.900 -0.067 0.000 1.218 801 G CA 0.844 45.929 45.100 -0.025 0.000 0.794 801 G HN 0.791 nan 8.290 nan 0.000 0.542 802 G N -0.299 108.416 108.800 -0.142 0.000 3.414 802 G HA2 0.287 4.245 3.960 -0.003 0.000 0.258 802 G HA3 0.287 4.245 3.960 -0.003 0.000 0.258 802 G C 1.216 176.051 174.900 -0.109 0.000 1.348 802 G CA -0.160 44.868 45.100 -0.120 0.000 1.319 802 G HN 0.360 nan 8.290 nan 0.000 0.555 803 R N -0.020 120.423 120.500 -0.095 0.000 2.308 803 R HA 0.178 4.516 4.340 -0.003 0.000 0.202 803 R C 1.918 178.185 176.300 -0.055 0.000 0.898 803 R CA 0.493 56.543 56.100 -0.083 0.000 1.046 803 R CB 0.043 30.286 30.300 -0.096 0.000 1.026 803 R HN 0.423 nan 8.270 nan 0.000 0.512 804 E N -1.062 119.112 120.200 -0.044 0.000 2.107 804 E HA -0.011 4.337 4.350 -0.003 0.000 0.191 804 E C 1.786 178.367 176.600 -0.032 0.000 0.982 804 E CA 1.106 57.487 56.400 -0.032 0.000 0.809 804 E CB -0.157 29.529 29.700 -0.024 0.000 0.756 804 E HN 0.472 nan 8.360 nan 0.000 0.459 805 G N 1.923 110.702 108.800 -0.036 0.000 2.440 805 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.218 805 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.218 805 G C 1.478 176.359 174.900 -0.032 0.000 1.154 805 G CA 0.558 45.639 45.100 -0.032 0.000 0.767 805 G HN 0.127 nan 8.290 nan 0.000 0.552 806 L N 0.335 121.535 121.223 -0.038 0.000 2.642 806 L HA 0.060 4.398 4.340 -0.003 0.000 0.236 806 L C 1.705 178.557 176.870 -0.029 0.000 1.169 806 L CA -0.074 54.745 54.840 -0.035 0.000 0.851 806 L CB -0.182 41.852 42.059 -0.041 0.000 0.968 806 L HN 0.146 nan 8.230 nan 0.000 0.453 807 V N -2.348 117.550 119.914 -0.027 0.000 3.141 807 V HA 0.034 4.153 4.120 -0.003 0.000 0.225 807 V C 1.128 177.211 176.094 -0.019 0.000 1.352 807 V CA 0.301 62.588 62.300 -0.023 0.000 1.316 807 V CB 0.392 32.201 31.823 -0.024 0.000 1.126 807 V HN 0.162 nan 8.190 nan 0.000 0.493 808 D N 0.819 121.208 120.400 -0.019 0.000 2.336 808 D HA 0.023 4.662 4.640 -0.003 0.000 0.229 808 D C 1.536 177.827 176.300 -0.015 0.000 1.061 808 D CA 0.828 54.818 54.000 -0.016 0.000 0.875 808 D CB 0.471 41.262 40.800 -0.015 0.000 0.904 808 D HN 0.423 nan 8.370 nan 0.000 0.525 809 T N -0.935 113.609 114.554 -0.017 0.000 3.040 809 T HA 0.257 4.605 4.350 -0.003 0.000 0.250 809 T C 1.684 176.375 174.700 -0.014 0.000 1.058 809 T CA 0.347 62.438 62.100 -0.016 0.000 0.988 809 T CB 0.830 69.687 68.868 -0.019 0.000 0.993 809 T HN 0.138 nan 8.240 nan 0.000 0.519 810 A N 0.847 123.659 122.820 -0.014 0.000 1.969 810 A HA 0.361 4.679 4.320 -0.003 0.000 0.205 810 A C 2.044 179.622 177.584 -0.011 0.000 1.364 810 A CA 0.267 52.297 52.037 -0.013 0.000 0.756 810 A CB -0.221 18.769 19.000 -0.015 0.000 0.988 810 A HN 0.267 nan 8.150 nan 0.000 0.490 811 V N 0.488 120.395 119.914 -0.012 0.000 3.406 811 V HA 0.001 4.119 4.120 -0.003 0.000 0.263 811 V C 2.332 178.421 176.094 -0.008 0.000 1.172 811 V CA 0.694 62.987 62.300 -0.012 0.000 1.140 811 V CB -0.674 31.140 31.823 -0.015 0.000 0.784 811 V HN 0.357 nan 8.190 nan 0.000 0.467 812 R N 0.481 120.977 120.500 -0.006 0.000 2.090 812 R HA -0.076 4.262 4.340 -0.003 0.000 0.228 812 R C 2.358 178.662 176.300 0.007 0.000 1.110 812 R CA 1.653 57.752 56.100 -0.001 0.000 0.973 812 R CB -0.846 29.452 30.300 -0.003 0.000 0.869 812 R HN 0.498 nan 8.270 nan 0.000 0.440 813 T N 1.309 115.866 114.554 0.005 0.000 2.699 813 T HA -0.164 4.184 4.350 -0.003 0.000 0.268 813 T C 1.947 176.663 174.700 0.026 0.000 1.036 813 T CA 1.956 64.064 62.100 0.013 0.000 1.147 813 T CB -0.333 68.539 68.868 0.007 0.000 0.862 813 T HN 0.429 nan 8.240 nan 0.000 0.446 814 S N 1.330 117.041 115.700 0.019 0.000 2.440 814 S HA -0.209 4.259 4.470 -0.003 0.000 0.240 814 S C 1.913 176.544 174.600 0.052 0.000 1.014 814 S CA 1.137 59.352 58.200 0.024 0.000 0.980 814 S CB -0.410 62.786 63.200 -0.007 0.000 0.775 814 S HN 0.567 nan 8.310 nan 0.000 0.499 815 Q N 0.106 119.939 119.800 0.055 0.000 2.394 815 Q HA 0.172 4.510 4.340 -0.003 0.000 0.218 815 Q C 2.380 178.450 176.000 0.117 0.000 0.907 815 Q CA 0.695 56.558 55.803 0.099 0.000 0.919 815 Q CB -0.030 28.742 28.738 0.056 0.000 1.051 815 Q HN 0.615 nan 8.270 nan 0.000 0.538 816 S N -0.094 115.646 115.700 0.068 0.000 2.368 816 S HA -0.095 4.373 4.470 -0.003 0.000 0.224 816 S C 1.812 176.441 174.600 0.047 0.000 1.029 816 S CA 1.486 59.714 58.200 0.047 0.000 0.988 816 S CB -0.317 62.898 63.200 0.026 0.000 0.838 816 S HN 0.492 nan 8.310 nan 0.000 0.462 817 G N -1.211 107.625 108.800 0.060 0.000 2.813 817 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.209 817 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.209 817 G C 1.079 176.034 174.900 0.092 0.000 1.150 817 G CA 0.442 45.576 45.100 0.057 0.000 0.785 817 G HN 0.628 nan 8.290 nan 0.000 0.535 818 Y N 0.185 120.484 120.300 -0.003 0.000 2.490 818 Y HA 0.308 4.856 4.550 -0.003 0.000 0.285 818 Y C 2.380 178.278 175.900 -0.003 0.000 1.117 818 Y CA 0.816 58.914 58.100 -0.003 0.000 1.262 818 Y CB 0.121 38.579 38.460 -0.004 0.000 1.043 818 Y HN 0.174 nan 8.280 nan 0.000 0.553 819 M N -0.504 119.074 119.600 -0.036 0.000 2.160 819 M HA -0.139 4.339 4.480 -0.003 0.000 0.264 819 M C 2.230 178.463 176.300 -0.111 0.000 1.073 819 M CA 1.626 56.867 55.300 -0.099 0.000 1.142 819 M CB -0.116 32.478 32.600 -0.010 0.000 1.358 819 M HN 0.335 nan 8.290 nan 0.000 0.422 820 Q N 0.413 120.177 119.800 -0.060 0.000 1.985 820 Q HA -0.301 4.037 4.340 -0.003 0.000 0.207 820 Q C 2.041 177.993 176.000 -0.080 0.000 0.996 820 Q CA 2.616 58.389 55.803 -0.050 0.000 0.851 820 Q CB -0.254 28.472 28.738 -0.021 0.000 0.921 820 Q HN 0.416 nan 8.270 nan 0.000 0.418 821 R N 0.285 120.732 120.500 -0.088 0.000 2.178 821 R HA -0.227 4.111 4.340 -0.003 0.000 0.257 821 R C 2.072 178.274 176.300 -0.163 0.000 1.163 821 R CA 2.211 58.247 56.100 -0.107 0.000 0.981 821 R CB -0.206 30.038 30.300 -0.092 0.000 0.878 821 R HN 0.251 nan 8.270 nan 0.000 0.454 822 R N -0.727 119.622 120.500 -0.252 0.000 2.057 822 R HA -0.075 4.263 4.340 -0.003 0.000 0.229 822 R C 2.104 178.319 176.300 -0.141 0.000 1.136 822 R CA 1.744 57.692 56.100 -0.253 0.000 0.952 822 R CB -0.356 29.738 30.300 -0.342 0.000 0.848 822 R HN 0.266 nan 8.270 nan 0.000 0.430 823 L N -0.687 120.472 121.223 -0.107 0.000 2.240 823 L HA -0.004 4.334 4.340 -0.003 0.000 0.211 823 L C 2.009 178.849 176.870 -0.050 0.000 1.106 823 L CA 1.174 55.976 54.840 -0.064 0.000 0.793 823 L CB -0.787 41.246 42.059 -0.043 0.000 0.927 823 L HN 0.025 nan 8.230 nan 0.000 0.446 824 I N 1.042 121.581 120.570 -0.053 0.000 2.145 824 I HA -0.337 3.832 4.170 -0.003 0.000 0.244 824 I C 2.329 178.422 176.117 -0.040 0.000 1.075 824 I CA 1.542 62.818 61.300 -0.039 0.000 1.332 824 I CB -0.963 37.015 38.000 -0.037 0.000 1.033 824 I HN 0.530 nan 8.210 nan 0.000 0.410 825 N N 0.639 119.306 118.700 -0.055 0.000 2.073 825 N HA -0.121 4.617 4.740 -0.003 0.000 0.190 825 N C 1.864 177.346 175.510 -0.046 0.000 1.075 825 N CA 1.410 54.429 53.050 -0.051 0.000 0.866 825 N CB -0.404 38.045 38.487 -0.063 0.000 1.051 825 N HN 0.290 nan 8.380 nan 0.000 0.437 826 A N 1.438 124.226 122.820 -0.054 0.000 1.853 826 A HA -0.240 4.078 4.320 -0.003 0.000 0.255 826 A C 1.292 178.857 177.584 -0.031 0.000 2.273 826 A CA 2.048 54.058 52.037 -0.045 0.000 0.797 826 A CB -1.313 17.659 19.000 -0.047 0.000 0.844 826 A HN 0.428 nan 8.150 nan 0.000 0.520 827 L N -0.369 120.839 121.223 -0.026 0.000 2.512 827 L HA 0.549 4.888 4.340 -0.003 0.000 0.247 827 L C 0.749 177.611 176.870 -0.012 0.000 1.204 827 L CA 1.163 55.996 54.840 -0.012 0.000 1.153 827 L CB 0.235 42.292 42.059 -0.003 0.000 1.415 827 L HN 0.554 nan 8.230 nan 0.000 0.406 828 S N 0.089 115.779 115.700 -0.017 0.000 3.984 828 S HA 0.122 4.590 4.470 -0.003 0.000 0.221 828 S C 0.760 175.346 174.600 -0.023 0.000 1.149 828 S CA 0.052 58.240 58.200 -0.020 0.000 0.950 828 S CB -0.202 62.984 63.200 -0.024 0.000 1.216 828 S HN 0.403 nan 8.310 nan 0.000 0.547 829 D N 2.386 122.773 120.400 -0.021 0.000 2.422 829 D HA 0.080 4.719 4.640 -0.003 0.000 0.245 829 D C -0.178 176.107 176.300 -0.025 0.000 1.102 829 D CA 0.563 54.550 54.000 -0.021 0.000 0.981 829 D CB -0.508 40.284 40.800 -0.014 0.000 0.877 829 D HN 0.484 nan 8.370 nan 0.000 0.522 830 L N 1.576 122.782 121.223 -0.028 0.000 2.262 830 L HA 0.317 4.656 4.340 -0.003 0.000 0.288 830 L C 0.923 177.756 176.870 -0.061 0.000 1.035 830 L CA -0.693 54.128 54.840 -0.033 0.000 0.820 830 L CB 1.143 43.193 42.059 -0.015 0.000 1.204 830 L HN -0.099 nan 8.230 nan 0.000 0.424 831 R N 3.074 123.526 120.500 -0.081 0.000 2.700 831 R HA 0.848 5.186 4.340 -0.003 0.000 0.253 831 R C -0.762 175.449 176.300 -0.149 0.000 1.091 831 R CA -0.723 55.301 56.100 -0.126 0.000 1.104 831 R CB 1.693 31.911 30.300 -0.137 0.000 1.202 831 R HN 0.483 nan 8.270 nan 0.000 0.532 832 A N 2.261 124.958 122.820 -0.204 0.000 2.273 832 A HA 0.276 4.594 4.320 -0.003 0.000 0.320 832 A C -0.366 177.091 177.584 -0.212 0.000 1.358 832 A CA -0.823 51.086 52.037 -0.214 0.000 0.910 832 A CB 0.467 19.288 19.000 -0.298 0.000 1.159 832 A HN 0.730 nan 8.150 nan 0.000 0.526 833 E N 1.112 121.219 120.200 -0.154 0.000 2.425 833 E HA -0.002 4.347 4.350 -0.003 0.000 0.258 833 E C 0.069 176.603 176.600 -0.109 0.000 1.151 833 E CA 0.019 56.323 56.400 -0.161 0.000 0.958 833 E CB 0.196 29.854 29.700 -0.069 0.000 0.968 833 E HN 0.661 nan 8.360 nan 0.000 0.451 834 Y N 0.932 121.211 120.300 -0.035 0.000 2.333 834 Y HA -0.158 4.390 4.550 -0.003 0.000 0.290 834 Y C 1.735 177.622 175.900 -0.022 0.000 1.144 834 Y CA 1.642 59.723 58.100 -0.033 0.000 1.228 834 Y CB -0.120 38.322 38.460 -0.029 0.000 0.985 834 Y HN 0.478 nan 8.280 nan 0.000 0.542 835 D N -1.439 119.043 120.400 0.136 0.000 2.336 835 D HA 0.114 4.752 4.640 -0.003 0.000 0.228 835 D C 1.593 177.930 176.300 0.061 0.000 1.120 835 D CA 0.678 54.728 54.000 0.082 0.000 0.839 835 D CB -0.353 40.485 40.800 0.063 0.000 0.932 835 D HN 0.305 nan 8.370 nan 0.000 0.509 836 G N -0.161 108.672 108.800 0.055 0.000 2.143 836 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.248 836 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.248 836 G C 0.372 175.318 174.900 0.077 0.000 0.991 836 G CA 0.550 45.689 45.100 0.065 0.000 0.689 836 G HN 0.501 nan 8.290 nan 0.000 0.522 837 T N -1.015 113.565 114.554 0.043 0.000 2.880 837 T HA 0.661 5.009 4.350 -0.003 0.000 0.279 837 T C 0.059 174.773 174.700 0.024 0.000 0.990 837 T CA -0.241 61.886 62.100 0.045 0.000 0.938 837 T CB 2.409 71.292 68.868 0.025 0.000 1.206 837 T HN 0.584 nan 8.240 nan 0.000 0.573 838 V N 1.819 121.750 119.914 0.029 0.000 2.419 838 V HA 0.495 4.613 4.120 -0.003 0.000 0.287 838 V C -0.274 175.818 176.094 -0.003 0.000 1.017 838 V CA -0.712 61.591 62.300 0.006 0.000 0.844 838 V CB 0.924 32.780 31.823 0.054 0.000 1.011 838 V HN 0.667 nan 8.190 nan 0.000 0.429 839 R N 2.505 122.988 120.500 -0.028 0.000 2.888 839 R HA 0.870 5.209 4.340 -0.003 0.000 0.264 839 R C -0.081 176.201 176.300 -0.030 0.000 1.045 839 R CA -0.476 55.609 56.100 -0.024 0.000 0.962 839 R CB 2.440 32.722 30.300 -0.031 0.000 1.210 839 R HN 0.708 nan 8.270 nan 0.000 0.479 840 S N -0.214 115.477 115.700 -0.015 0.000 3.972 840 S HA 0.305 4.774 4.470 -0.003 0.000 0.190 840 S C 0.478 175.082 174.600 0.008 0.000 1.204 840 S CA -0.650 57.545 58.200 -0.007 0.000 1.285 840 S CB -0.091 63.111 63.200 0.005 0.000 1.849 840 S HN 0.318 nan 8.310 nan 0.000 0.762 841 L N 0.230 121.473 121.223 0.032 0.000 2.491 841 L HA 0.230 4.568 4.340 -0.003 0.000 0.158 841 L C 1.753 178.690 176.870 0.112 0.000 1.029 841 L CA 0.703 55.579 54.840 0.061 0.000 1.656 841 L CB -0.464 41.631 42.059 0.060 0.000 2.075 841 L HN 0.679 nan 8.230 nan 0.000 0.484 842 Y N 1.099 121.389 120.300 -0.018 0.000 2.880 842 Y HA -0.419 4.129 4.550 -0.003 0.000 0.256 842 Y C 1.277 177.173 175.900 -0.008 0.000 1.433 842 Y CA 1.847 59.939 58.100 -0.013 0.000 1.011 842 Y CB -0.895 37.555 38.460 -0.016 0.000 0.737 842 Y HN 0.640 nan 8.280 nan 0.000 0.576 843 G N -0.542 108.238 108.800 -0.034 0.000 2.148 843 G HA2 -0.200 3.759 3.960 -0.003 0.000 0.157 843 G HA3 -0.200 3.759 3.960 -0.003 0.000 0.157 843 G C -0.110 174.726 174.900 -0.107 0.000 1.012 843 G CA -0.006 45.023 45.100 -0.118 0.000 0.677 843 G HN 0.460 nan 8.290 nan 0.000 0.506 844 E N 0.742 120.928 120.200 -0.024 0.000 2.351 844 E HA 0.321 4.669 4.350 -0.003 0.000 0.266 844 E C 0.541 177.145 176.600 0.008 0.000 1.031 844 E CA -0.154 56.256 56.400 0.017 0.000 0.911 844 E CB 1.230 30.990 29.700 0.101 0.000 0.986 844 E HN 0.127 nan 8.360 nan 0.000 0.446 845 V N 5.229 125.145 119.914 0.003 0.000 2.508 845 V HA -0.033 4.086 4.120 -0.003 0.000 0.281 845 V C 1.090 177.201 176.094 0.029 0.000 1.041 845 V CA 0.091 62.399 62.300 0.013 0.000 1.016 845 V CB 1.325 33.154 31.823 0.011 0.000 0.984 845 V HN 0.582 nan 8.190 nan 0.000 0.478 846 V N 3.738 123.673 119.914 0.035 0.000 2.806 846 V HA 0.173 4.292 4.120 -0.003 0.000 0.239 846 V C 0.505 176.631 176.094 0.053 0.000 1.113 846 V CA 0.630 62.956 62.300 0.043 0.000 1.137 846 V CB 0.134 31.984 31.823 0.045 0.000 0.865 846 V HN 0.850 nan 8.190 nan 0.000 0.482 847 Q N -0.623 119.217 119.800 0.066 0.000 2.304 847 Q HA 0.415 4.754 4.340 -0.003 0.000 0.270 847 Q C 0.313 176.354 176.000 0.068 0.000 1.035 847 Q CA -0.316 55.532 55.803 0.075 0.000 0.781 847 Q CB 2.847 31.656 28.738 0.119 0.000 1.261 847 Q HN 0.076 nan 8.270 nan 0.000 0.444 848 V N 1.055 121.000 119.914 0.051 0.000 2.223 848 V HA -0.155 3.963 4.120 -0.003 0.000 0.244 848 V C 0.724 176.853 176.094 0.059 0.000 1.045 848 V CA 1.968 64.294 62.300 0.045 0.000 1.000 848 V CB -0.312 31.532 31.823 0.034 0.000 0.635 848 V HN 0.799 nan 8.190 nan 0.000 0.445 849 A N -1.045 121.810 122.820 0.059 0.000 2.276 849 A HA 0.530 4.848 4.320 -0.003 0.000 0.316 849 A C -0.708 176.936 177.584 0.100 0.000 1.229 849 A CA -0.407 51.676 52.037 0.076 0.000 0.851 849 A CB 0.028 19.055 19.000 0.046 0.000 1.165 849 A HN 0.377 nan 8.150 nan 0.000 0.513 850 Y N 2.479 122.800 120.300 0.035 0.000 2.526 850 Y HA 0.359 4.907 4.550 -0.003 0.000 0.330 850 Y C 1.357 177.291 175.900 0.056 0.000 1.156 850 Y CA 0.652 58.780 58.100 0.047 0.000 1.419 850 Y CB 0.445 38.939 38.460 0.056 0.000 1.250 850 Y HN 1.359 nan 8.280 nan 0.000 0.540 851 G N 5.354 113.646 108.800 -0.847 0.000 2.420 851 G HA2 -0.394 3.565 3.960 -0.003 0.000 0.305 851 G HA3 -0.394 3.565 3.960 -0.003 0.000 0.305 851 G C 0.512 175.224 174.900 -0.313 0.000 0.971 851 G CA 0.911 45.588 45.100 -0.704 0.000 0.843 851 G HN 0.982 nan 8.290 nan 0.000 0.512 852 D N -1.811 118.485 120.400 -0.173 0.000 2.729 852 D HA -0.180 4.459 4.640 -0.003 0.000 0.190 852 D C 1.044 177.319 176.300 -0.042 0.000 1.089 852 D CA 2.095 56.053 54.000 -0.071 0.000 1.041 852 D CB -0.937 39.831 40.800 -0.054 0.000 1.112 852 D HN 0.526 nan 8.370 nan 0.000 0.413 853 D N -1.295 119.066 120.400 -0.066 0.000 2.468 853 D HA 0.302 4.940 4.640 -0.003 0.000 0.243 853 D C 1.996 178.337 176.300 0.068 0.000 0.994 853 D CA 2.271 56.274 54.000 0.004 0.000 0.932 853 D CB -0.000 40.807 40.800 0.012 0.000 1.078 853 D HN 0.397 nan 8.370 nan 0.000 0.473 854 G N 0.045 108.924 108.800 0.133 0.000 2.184 854 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.206 854 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.206 854 G C 0.164 175.264 174.900 0.334 0.000 0.995 854 G CA 0.205 45.488 45.100 0.304 0.000 0.651 854 G HN 0.282 nan 8.290 nan 0.000 0.511 855 V N 2.087 122.155 119.914 0.258 0.000 2.405 855 V HA 0.461 4.579 4.120 -0.003 0.000 0.264 855 V C 0.520 176.892 176.094 0.464 0.000 1.048 855 V CA -0.361 62.112 62.300 0.287 0.000 0.966 855 V CB 0.577 32.504 31.823 0.174 0.000 1.015 855 V HN 0.346 nan 8.190 nan 0.000 0.477 856 F N 8.646 128.841 119.950 0.409 0.000 2.456 856 F HA 0.304 4.829 4.527 -0.003 0.000 0.358 856 F C -1.178 174.803 175.800 0.302 0.000 1.095 856 F CA -1.712 56.539 58.000 0.418 0.000 1.216 856 F CB 1.521 40.775 39.000 0.423 0.000 1.125 856 F HN 0.436 nan 8.300 nan 0.000 0.549 857 P HA -0.211 nan 4.420 nan 0.000 0.221 857 P C 1.707 178.853 177.300 -0.258 0.000 1.145 857 P CA 1.368 64.334 63.100 -0.224 0.000 0.795 857 P CB -0.008 31.514 31.700 -0.297 0.000 0.775 858 M N -1.901 117.418 119.600 -0.468 0.000 2.229 858 M HA -0.150 4.328 4.480 -0.003 0.000 0.264 858 M C 0.947 177.084 176.300 -0.271 0.000 1.063 858 M CA 1.815 56.872 55.300 -0.405 0.000 1.114 858 M CB -0.217 32.098 32.600 -0.475 0.000 1.387 858 M HN -0.049 nan 8.290 nan 0.000 0.420 859 Y N -0.645 119.713 120.300 0.098 0.000 2.466 859 Y HA 0.149 4.697 4.550 -0.003 0.000 0.272 859 Y C 1.602 177.573 175.900 0.118 0.000 1.169 859 Y CA -0.099 58.075 58.100 0.124 0.000 1.285 859 Y CB -0.348 38.209 38.460 0.162 0.000 1.078 859 Y HN 0.224 nan 8.280 nan 0.000 0.523 860 S N -0.714 115.109 115.700 0.204 0.000 2.667 860 S HA 0.790 5.258 4.470 -0.003 0.000 0.292 860 S C 1.139 175.857 174.600 0.197 0.000 1.108 860 S CA -0.175 58.140 58.200 0.191 0.000 0.992 860 S CB 1.124 64.416 63.200 0.153 0.000 1.269 860 S HN 0.074 nan 8.310 nan 0.000 0.528 861 A N -0.343 122.607 122.820 0.217 0.000 1.982 861 A HA 0.354 4.672 4.320 -0.003 0.000 0.217 861 A C 1.768 179.456 177.584 0.173 0.000 1.457 861 A CA 0.393 52.586 52.037 0.260 0.000 0.654 861 A CB -0.793 18.451 19.000 0.406 0.000 1.150 861 A HN 0.929 nan 8.150 nan 0.000 0.509 862 H N -2.269 116.865 119.070 0.106 0.000 3.580 862 H HA 0.279 4.833 4.556 -0.003 0.000 0.245 862 H C 0.780 176.143 175.328 0.058 0.000 1.015 862 H CA 0.344 56.432 56.048 0.068 0.000 1.113 862 H CB 1.025 30.817 29.762 0.051 0.000 1.469 862 H HN 0.560 nan 8.280 nan 0.000 0.554 863 G N 0.847 109.764 108.800 0.194 0.000 2.866 863 G HA2 0.285 4.244 3.960 -0.003 0.000 0.289 863 G HA3 0.285 4.244 3.960 -0.003 0.000 0.289 863 G C -0.388 174.580 174.900 0.114 0.000 1.396 863 G CA -0.797 44.376 45.100 0.122 0.000 0.848 863 G HN 0.106 nan 8.290 nan 0.000 0.515 864 K N -0.686 119.764 120.400 0.084 0.000 3.077 864 K HA 0.381 4.700 4.320 -0.003 0.000 0.269 864 K C -0.566 176.080 176.600 0.077 0.000 0.973 864 K CA 0.515 56.850 56.287 0.080 0.000 1.162 864 K CB -0.659 31.877 32.500 0.060 0.000 1.079 864 K HN 0.398 nan 8.250 nan 0.000 0.456 865 T N -0.928 113.681 114.554 0.091 0.000 3.350 865 T HA -0.095 4.253 4.350 -0.003 0.000 0.341 865 T C -0.580 174.156 174.700 0.061 0.000 0.696 865 T CA -0.423 61.722 62.100 0.075 0.000 1.508 865 T CB -0.723 68.176 68.868 0.051 0.000 1.484 865 T HN 0.043 nan 8.240 nan 0.000 0.501 866 V N 4.804 124.757 119.914 0.064 0.000 2.304 866 V HA 0.011 4.129 4.120 -0.003 0.000 0.239 866 V C 1.857 177.937 176.094 -0.024 0.000 1.201 866 V CA 0.236 62.553 62.300 0.028 0.000 1.254 866 V CB -0.129 31.721 31.823 0.045 0.000 1.335 866 V HN 0.886 nan 8.190 nan 0.000 0.491 867 D N 2.680 123.083 120.400 0.005 0.000 2.248 867 D HA -0.227 4.411 4.640 -0.003 0.000 0.191 867 D C 1.952 178.256 176.300 0.006 0.000 1.013 867 D CA 1.748 55.753 54.000 0.009 0.000 0.883 867 D CB 0.070 40.882 40.800 0.021 0.000 0.915 867 D HN 0.519 nan 8.370 nan 0.000 0.448 868 V N 1.111 121.022 119.914 -0.004 0.000 2.379 868 V HA -0.217 3.902 4.120 -0.003 0.000 0.245 868 V C 2.218 178.295 176.094 -0.028 0.000 1.044 868 V CA 1.754 64.071 62.300 0.028 0.000 1.036 868 V CB -0.776 31.055 31.823 0.013 0.000 0.664 868 V HN 0.102 nan 8.190 nan 0.000 0.453 869 N N 0.746 119.291 118.700 -0.258 0.000 2.061 869 N HA -0.226 4.513 4.740 -0.003 0.000 0.193 869 N C 1.971 177.362 175.510 -0.198 0.000 1.030 869 N CA 1.820 54.585 53.050 -0.475 0.000 0.856 869 N CB -0.308 37.669 38.487 -0.850 0.000 1.023 869 N HN 0.356 nan 8.380 nan 0.000 0.424 870 R N -0.078 120.353 120.500 -0.116 0.000 2.119 870 R HA -0.132 4.206 4.340 -0.003 0.000 0.246 870 R C 2.333 178.647 176.300 0.023 0.000 1.146 870 R CA 1.630 57.704 56.100 -0.043 0.000 0.962 870 R CB -0.530 29.760 30.300 -0.018 0.000 0.863 870 R HN 0.383 nan 8.270 nan 0.000 0.442 871 I N -0.131 120.488 120.570 0.082 0.000 2.286 871 I HA -0.279 3.889 4.170 -0.003 0.000 0.248 871 I C 1.479 177.664 176.117 0.113 0.000 1.115 871 I CA 1.189 62.550 61.300 0.102 0.000 1.392 871 I CB -0.016 38.045 38.000 0.102 0.000 1.065 871 I HN 0.088 nan 8.210 nan 0.000 0.418 872 F N 1.347 121.234 119.950 -0.104 0.000 2.161 872 F HA -0.253 4.273 4.527 -0.003 0.000 0.300 872 F C 2.499 178.201 175.800 -0.163 0.000 1.089 872 F CA 1.664 59.582 58.000 -0.137 0.000 1.282 872 F CB -0.531 38.351 39.000 -0.196 0.000 1.010 872 F HN 0.140 nan 8.300 nan 0.000 0.485 873 E N -0.844 119.380 120.200 0.041 0.000 2.072 873 E HA -0.154 4.194 4.350 -0.003 0.000 0.190 873 E C 2.451 179.030 176.600 -0.034 0.000 0.982 873 E CA 0.526 56.912 56.400 -0.023 0.000 0.803 873 E CB 0.022 29.712 29.700 -0.017 0.000 0.755 873 E HN 0.130 nan 8.360 nan 0.000 0.453 874 R N 0.260 120.769 120.500 0.014 0.000 2.055 874 R HA -0.018 4.320 4.340 -0.003 0.000 0.226 874 R C 2.068 178.455 176.300 0.144 0.000 1.135 874 R CA 0.874 57.017 56.100 0.072 0.000 0.959 874 R CB -0.335 30.018 30.300 0.087 0.000 0.854 874 R HN 0.081 nan 8.270 nan 0.000 0.431 875 V N -1.145 118.840 119.914 0.117 0.000 3.608 875 V HA 0.025 4.144 4.120 -0.003 0.000 0.203 875 V C 2.181 178.280 176.094 0.007 0.000 1.154 875 V CA 0.484 62.916 62.300 0.219 0.000 1.386 875 V CB -1.055 30.871 31.823 0.171 0.000 1.486 875 V HN -0.044 nan 8.190 nan 0.000 0.491 876 V N 1.185 121.039 119.914 -0.099 0.000 2.566 876 V HA -0.462 3.656 4.120 -0.003 0.000 0.190 876 V C 2.337 178.326 176.094 -0.176 0.000 1.121 876 V CA 2.787 64.942 62.300 -0.242 0.000 1.136 876 V CB -1.643 29.766 31.823 -0.691 0.000 1.170 876 V HN 0.842 nan 8.190 nan 0.000 0.487 877 G N -2.219 106.397 108.800 -0.306 0.000 2.516 877 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.221 877 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.221 877 G C 0.409 175.121 174.900 -0.315 0.000 1.107 877 G CA 0.768 45.633 45.100 -0.392 0.000 0.747 877 G HN 0.633 nan 8.290 nan 0.000 0.567 878 W N 1.222 122.491 121.300 -0.052 0.000 2.175 878 W HA 0.596 5.255 4.660 -0.001 0.000 0.350 878 W C -0.079 176.425 176.519 -0.025 0.000 0.877 878 W CA -0.726 56.601 57.345 -0.030 0.000 1.544 878 W CB 0.230 29.671 29.460 -0.031 0.000 1.585 878 W HN -0.136 nan 8.180 nan 0.000 0.347 879 K N 0.000 120.496 120.400 0.161 0.000 2.780 879 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 879 K CA 0.000 56.345 56.287 0.097 0.000 0.838 879 K CB 0.000 32.536 32.500 0.061 0.000 1.064 879 K HN 0.000 nan 8.250 nan 0.000 0.543