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 3hoa_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTPEAAYQNL LEFQRETAYL ASLGALAAWD QRTMIPKKGH EHRARQMAAL DATA SEQUENCE ARLLHQRMTD PRIGEWLEKV EGSPLVQDPL SDAAVNVREW RQAYERARAI DATA SEQUENCE PERLAVELAQ AESEAESFWE EARPRDDWRG FLPYLKRVYA LTKEKAEVLF DATA SEQUENCE ALPPAPGDPP YGELYDALLD GYEPGMRARE LLPLFAELKE GLKGLLDRIL DATA SEQUENCE GSGKRPDTSI LHRPYPVEAQ RRFALELLSA CGYDLEAGRL DPTAHPFEIA DATA SEQUENCE IGPGDVRITT RYYEDFFNAG IFGTLHEMGH ALYEQGLPKE HWGTPRGDAV DATA SEQUENCE SLGVHESQSR TWENLVGRSL GFWERFFPRA REVFASLGDV SLEDFHFAVN DATA SEQUENCE AVEPSLIRVE ADEVTYNLHI LVRLELELAL FRGELSPEDL PEAWAEKYRD DATA SEQUENCE HLGVAPKDYK DGVMQDVHWA GGLFGYFPTY TLGNLYAAQF FQKAEAELGP DATA SEQUENCE LEPRFARGEF QPFLDWTRAR IHAEGSRFRP RVLVERVTGE APSARPFLAY DATA SEQUENCE LEKKYAALY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.330 55.300 0.049 0.000 0.988 1 M CB 0.000 32.644 32.600 0.074 0.000 1.302 2 T N -1.189 113.386 114.554 0.036 0.000 2.868 2 T HA 0.481 4.827 4.350 -0.007 0.000 0.292 2 T C -1.880 172.846 174.700 0.043 0.000 1.028 2 T CA -0.957 61.163 62.100 0.032 0.000 1.059 2 T CB 0.474 69.355 68.868 0.022 0.000 0.991 2 T HN 0.657 nan 8.240 nan 0.000 0.531 3 P HA -0.073 nan 4.420 nan 0.000 0.217 3 P C 1.003 178.348 177.300 0.075 0.000 1.150 3 P CA 1.121 64.257 63.100 0.059 0.000 0.832 3 P CB 0.154 31.875 31.700 0.036 0.000 0.787 4 E N 0.340 120.568 120.200 0.047 0.000 2.106 4 E HA -0.084 4.262 4.350 -0.007 0.000 0.192 4 E C 2.292 178.936 176.600 0.074 0.000 0.984 4 E CA 1.460 57.898 56.400 0.062 0.000 0.806 4 E CB -0.913 28.803 29.700 0.027 0.000 0.750 4 E HN 0.211 nan 8.360 nan 0.000 0.458 5 A N 0.985 123.825 122.820 0.032 0.000 1.897 5 A HA 0.003 4.319 4.320 -0.007 0.000 0.215 5 A C 2.363 179.900 177.584 -0.078 0.000 1.181 5 A CA 1.546 53.576 52.037 -0.012 0.000 0.620 5 A CB -0.787 18.211 19.000 -0.002 0.000 0.821 5 A HN 0.285 nan 8.150 nan 0.000 0.443 6 A N -1.508 121.294 122.820 -0.030 0.000 1.933 6 A HA -0.133 4.183 4.320 -0.007 0.000 0.218 6 A C 2.144 179.624 177.584 -0.174 0.000 1.175 6 A CA 1.693 53.675 52.037 -0.093 0.000 0.628 6 A CB -0.812 18.254 19.000 0.110 0.000 0.814 6 A HN 0.723 nan 8.150 nan 0.000 0.444 7 Y N 0.234 120.469 120.300 -0.108 0.000 2.242 7 Y HA -0.205 4.340 4.550 -0.008 0.000 0.291 7 Y C 2.549 178.379 175.900 -0.117 0.000 1.137 7 Y CA 2.108 60.177 58.100 -0.051 0.000 1.181 7 Y CB -0.092 38.382 38.460 0.024 0.000 0.989 7 Y HN 0.289 nan 8.280 nan 0.000 0.527 8 Q N 0.388 120.131 119.800 -0.096 0.000 2.079 8 Q HA -0.176 4.159 4.340 -0.007 0.000 0.200 8 Q C 1.903 177.681 176.000 -0.369 0.000 0.974 8 Q CA 1.441 57.140 55.803 -0.173 0.000 0.840 8 Q CB -0.597 28.105 28.738 -0.061 0.000 0.898 8 Q HN 0.585 nan 8.270 nan 0.000 0.430 9 N N 0.657 119.024 118.700 -0.555 0.000 2.166 9 N HA -0.138 4.598 4.740 -0.007 0.000 0.186 9 N C 1.852 176.682 175.510 -1.133 0.000 1.019 9 N CA 0.644 53.170 53.050 -0.874 0.000 0.856 9 N CB -0.184 37.530 38.487 -1.287 0.000 0.993 9 N HN 0.131 nan 8.380 nan 0.000 0.426 10 L N 0.990 121.554 121.223 -1.098 0.000 2.093 10 L HA -0.017 4.319 4.340 -0.007 0.000 0.208 10 L C 2.075 178.500 176.870 -0.741 0.000 1.085 10 L CA 1.020 55.377 54.840 -0.805 0.000 0.755 10 L CB -0.696 41.035 42.059 -0.547 0.000 0.904 10 L HN 0.048 nan 8.230 nan 0.000 0.435 11 L N -0.366 120.477 121.223 -0.633 0.000 2.017 11 L HA -0.183 4.153 4.340 -0.007 0.000 0.208 11 L C 2.344 179.084 176.870 -0.216 0.000 1.073 11 L CA 1.819 56.434 54.840 -0.375 0.000 0.745 11 L CB -0.752 41.136 42.059 -0.285 0.000 0.894 11 L HN 0.381 nan 8.230 nan 0.000 0.432 12 E N -1.117 118.960 120.200 -0.204 0.000 2.051 12 E HA -0.275 4.071 4.350 -0.007 0.000 0.192 12 E C 2.097 178.658 176.600 -0.065 0.000 0.991 12 E CA 1.662 58.006 56.400 -0.093 0.000 0.799 12 E CB -0.421 29.220 29.700 -0.099 0.000 0.748 12 E HN 0.509 nan 8.360 nan 0.000 0.449 13 F N 2.021 121.822 119.950 -0.248 0.000 2.095 13 F HA -0.250 4.272 4.527 -0.007 0.000 0.298 13 F C 2.421 178.131 175.800 -0.151 0.000 1.104 13 F CA 1.508 59.424 58.000 -0.140 0.000 1.232 13 F CB 0.067 39.034 39.000 -0.055 0.000 0.987 13 F HN -0.074 nan 8.300 nan 0.000 0.475 14 Q N 0.225 119.946 119.800 -0.132 0.000 2.119 14 Q HA -0.151 4.184 4.340 -0.007 0.000 0.201 14 Q C 2.389 178.303 176.000 -0.144 0.000 0.972 14 Q CA 1.451 57.115 55.803 -0.233 0.000 0.847 14 Q CB -0.545 27.832 28.738 -0.603 0.000 0.903 14 Q HN 0.483 nan 8.270 nan 0.000 0.433 15 R N 0.444 120.894 120.500 -0.083 0.000 2.115 15 R HA -0.133 4.203 4.340 -0.007 0.000 0.226 15 R C 2.153 178.491 176.300 0.063 0.000 1.100 15 R CA 1.128 57.206 56.100 -0.036 0.000 0.980 15 R CB -0.024 30.323 30.300 0.078 0.000 0.875 15 R HN 0.208 nan 8.270 nan 0.000 0.445 16 E N 0.331 120.554 120.200 0.038 0.000 2.085 16 E HA -0.148 4.198 4.350 -0.007 0.000 0.194 16 E C 1.526 178.117 176.600 -0.015 0.000 0.994 16 E CA 2.030 58.462 56.400 0.054 0.000 0.801 16 E CB -0.180 29.439 29.700 -0.135 0.000 0.743 16 E HN 0.073 nan 8.360 nan 0.000 0.453 17 T N 0.043 114.497 114.554 -0.167 0.000 2.788 17 T HA -0.077 4.268 4.350 -0.007 0.000 0.268 17 T C 1.764 176.438 174.700 -0.043 0.000 1.044 17 T CA 1.366 63.383 62.100 -0.137 0.000 1.139 17 T CB -0.444 68.319 68.868 -0.175 0.000 0.867 17 T HN 0.379 nan 8.240 nan 0.000 0.454 18 A N 0.110 122.882 122.820 -0.079 0.000 1.898 18 A HA -0.020 4.296 4.320 -0.007 0.000 0.216 18 A C 2.010 179.658 177.584 0.106 0.000 1.181 18 A CA 1.131 53.088 52.037 -0.133 0.000 0.620 18 A CB -0.975 17.729 19.000 -0.494 0.000 0.819 18 A HN 0.587 nan 8.150 nan 0.000 0.442 19 Y N 0.039 120.487 120.300 0.248 0.000 2.181 19 Y HA -0.179 4.367 4.550 -0.006 0.000 0.288 19 Y C 2.258 178.245 175.900 0.145 0.000 1.146 19 Y CA 1.418 59.688 58.100 0.283 0.000 1.164 19 Y CB -0.225 38.334 38.460 0.166 0.000 0.982 19 Y HN 0.192 nan 8.280 nan 0.000 0.515 20 L N -1.053 120.308 121.223 0.229 0.000 2.046 20 L HA -0.240 4.095 4.340 -0.007 0.000 0.208 20 L C 2.684 179.621 176.870 0.112 0.000 1.077 20 L CA 1.039 55.955 54.840 0.126 0.000 0.747 20 L CB -0.756 41.337 42.059 0.056 0.000 0.896 20 L HN 0.216 nan 8.230 nan 0.000 0.432 21 A N 0.065 122.947 122.820 0.103 0.000 1.930 21 A HA -0.199 4.117 4.320 -0.007 0.000 0.217 21 A C 2.507 180.167 177.584 0.127 0.000 1.175 21 A CA 1.780 53.871 52.037 0.090 0.000 0.627 21 A CB -0.642 18.393 19.000 0.058 0.000 0.815 21 A HN 0.524 nan 8.150 nan 0.000 0.443 22 S N -0.046 115.768 115.700 0.191 0.000 2.419 22 S HA -0.062 4.404 4.470 -0.007 0.000 0.233 22 S C 1.777 176.464 174.600 0.144 0.000 1.016 22 S CA 1.330 59.655 58.200 0.208 0.000 0.974 22 S CB -0.636 62.744 63.200 0.299 0.000 0.786 22 S HN 0.461 nan 8.310 nan 0.000 0.492 23 L N 1.100 122.402 121.223 0.132 0.000 2.156 23 L HA 0.099 4.434 4.340 -0.007 0.000 0.208 23 L C 2.926 179.852 176.870 0.093 0.000 1.095 23 L CA 0.987 55.886 54.840 0.098 0.000 0.770 23 L CB -0.989 41.120 42.059 0.083 0.000 0.914 23 L HN 0.530 nan 8.230 nan 0.000 0.439 24 G N -0.463 108.391 108.800 0.092 0.000 2.408 24 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.217 24 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.217 24 G C 1.780 176.740 174.900 0.100 0.000 1.150 24 G CA 0.702 45.850 45.100 0.080 0.000 0.776 24 G HN 0.434 nan 8.290 nan 0.000 0.542 25 A N 0.477 123.368 122.820 0.118 0.000 1.933 25 A HA 0.060 4.376 4.320 -0.007 0.000 0.218 25 A C 2.324 180.024 177.584 0.194 0.000 1.175 25 A CA 1.627 53.752 52.037 0.146 0.000 0.628 25 A CB -0.398 18.689 19.000 0.147 0.000 0.814 25 A HN 0.422 nan 8.150 nan 0.000 0.444 26 L N -0.258 121.062 121.223 0.162 0.000 2.056 26 L HA -0.022 4.313 4.340 -0.007 0.000 0.207 26 L C 2.660 179.696 176.870 0.276 0.000 1.078 26 L CA 2.181 57.136 54.840 0.193 0.000 0.749 26 L CB -0.818 41.304 42.059 0.104 0.000 0.901 26 L HN 0.327 nan 8.230 nan 0.000 0.433 27 A N -0.488 122.439 122.820 0.179 0.000 1.933 27 A HA -0.103 4.212 4.320 -0.007 0.000 0.218 27 A C 2.444 180.110 177.584 0.137 0.000 1.175 27 A CA 1.783 53.906 52.037 0.143 0.000 0.628 27 A CB -1.145 17.901 19.000 0.077 0.000 0.814 27 A HN 0.577 nan 8.150 nan 0.000 0.444 28 A N -1.483 121.418 122.820 0.135 0.000 1.902 28 A HA -0.144 4.172 4.320 -0.007 0.000 0.217 28 A C 1.985 179.637 177.584 0.114 0.000 1.181 28 A CA 1.540 53.624 52.037 0.077 0.000 0.623 28 A CB -0.873 18.158 19.000 0.052 0.000 0.818 28 A HN 0.889 nan 8.150 nan 0.000 0.443 29 W N 1.082 122.446 121.300 0.107 0.000 2.355 29 W HA -0.173 4.484 4.660 -0.006 0.000 0.309 29 W C 1.780 178.419 176.519 0.200 0.000 1.206 29 W CA 1.781 59.283 57.345 0.261 0.000 1.284 29 W CB -0.166 29.449 29.460 0.259 0.000 1.145 29 W HN 0.487 nan 8.180 nan 0.000 0.502 30 D N -0.098 120.457 120.400 0.259 0.000 2.123 30 D HA -0.311 4.325 4.640 -0.007 0.000 0.196 30 D C 1.952 178.164 176.300 -0.145 0.000 0.992 30 D CA 1.815 55.799 54.000 -0.027 0.000 0.833 30 D CB -0.382 40.545 40.800 0.211 0.000 0.954 30 D HN 0.413 nan 8.370 nan 0.000 0.455 31 Q N 0.043 119.809 119.800 -0.056 0.000 2.226 31 Q HA -0.129 4.206 4.340 -0.007 0.000 0.204 31 Q C 1.706 177.686 176.000 -0.033 0.000 0.975 31 Q CA 1.130 56.904 55.803 -0.048 0.000 0.866 31 Q CB 0.148 28.888 28.738 0.003 0.000 0.915 31 Q HN 0.230 nan 8.270 nan 0.000 0.440 32 R N -1.055 119.375 120.500 -0.117 0.000 2.334 32 R HA 0.080 4.416 4.340 -0.007 0.000 0.216 32 R C 1.407 177.639 176.300 -0.112 0.000 0.905 32 R CA 1.046 57.093 56.100 -0.088 0.000 1.064 32 R CB 0.655 30.856 30.300 -0.165 0.000 1.046 32 R HN 0.348 nan 8.270 nan 0.000 0.508 33 T N -3.679 110.702 114.554 -0.290 0.000 3.176 33 T HA 0.189 4.535 4.350 -0.007 0.000 0.259 33 T C 1.559 176.096 174.700 -0.271 0.000 0.978 33 T CA -0.221 61.657 62.100 -0.370 0.000 1.050 33 T CB 0.358 68.715 68.868 -0.852 0.000 1.136 33 T HN -0.127 nan 8.240 nan 0.000 0.465 34 M N 0.483 119.911 119.600 -0.287 0.000 2.393 34 M HA 0.513 4.989 4.480 -0.007 0.000 0.270 34 M C 0.763 177.013 176.300 -0.082 0.000 1.127 34 M CA -0.333 54.886 55.300 -0.134 0.000 1.104 34 M CB 0.074 32.629 32.600 -0.076 0.000 1.523 34 M HN 0.255 nan 8.290 nan 0.000 0.546 35 I N 4.223 124.727 120.570 -0.110 0.000 2.919 35 I HA -0.037 4.128 4.170 -0.007 0.000 0.303 35 I C -1.868 174.177 176.117 -0.121 0.000 1.221 35 I CA -0.904 60.317 61.300 -0.132 0.000 1.444 35 I CB 0.725 38.574 38.000 -0.251 0.000 1.331 35 I HN -0.012 nan 8.210 nan 0.000 0.572 36 P HA 0.051 nan 4.420 nan 0.000 0.272 36 P C 0.091 177.358 177.300 -0.054 0.000 1.223 36 P CA -0.353 62.717 63.100 -0.050 0.000 0.784 36 P CB 0.613 32.294 31.700 -0.031 0.000 0.923 37 K N 2.168 122.586 120.400 0.031 0.000 2.113 37 K HA -0.207 4.109 4.320 -0.007 0.000 0.208 37 K C 0.850 177.538 176.600 0.147 0.000 1.047 37 K CA 1.656 58.017 56.287 0.122 0.000 0.928 37 K CB -0.050 32.498 32.500 0.080 0.000 0.716 37 K HN 0.301 nan 8.250 nan 0.000 0.446 38 K N -0.766 119.671 120.400 0.061 0.000 2.458 38 K HA 0.053 4.368 4.320 -0.007 0.000 0.194 38 K C 1.260 177.881 176.600 0.035 0.000 1.024 38 K CA 0.354 56.676 56.287 0.059 0.000 1.108 38 K CB 0.727 33.247 32.500 0.033 0.000 0.846 38 K HN 0.271 nan 8.250 nan 0.000 0.518 39 G N -0.257 108.522 108.800 -0.036 0.000 3.088 39 G HA2 -0.083 3.873 3.960 -0.007 0.000 0.217 39 G HA3 -0.083 3.873 3.960 -0.007 0.000 0.217 39 G C 0.815 175.666 174.900 -0.083 0.000 1.159 39 G CA -0.152 44.915 45.100 -0.054 0.000 0.760 39 G HN 0.278 nan 8.290 nan 0.000 0.550 40 H N 1.053 120.151 119.070 0.047 0.000 2.353 40 H HA -0.045 4.507 4.556 -0.007 0.000 0.300 40 H C 2.248 177.601 175.328 0.041 0.000 1.090 40 H CA 1.518 57.586 56.048 0.034 0.000 1.327 40 H CB 0.190 29.963 29.762 0.017 0.000 1.383 40 H HN 0.489 nan 8.280 nan 0.000 0.508 41 E N -0.158 120.140 120.200 0.163 0.000 2.058 41 E HA -0.224 4.122 4.350 -0.007 0.000 0.194 41 E C 2.217 178.885 176.600 0.113 0.000 0.997 41 E CA 1.194 57.665 56.400 0.119 0.000 0.801 41 E CB -0.157 29.606 29.700 0.104 0.000 0.746 41 E HN 0.474 nan 8.360 nan 0.000 0.450 42 H N 0.803 119.891 119.070 0.029 0.000 2.353 42 H HA -0.082 4.470 4.556 -0.008 0.000 0.300 42 H C 2.071 177.410 175.328 0.018 0.000 1.090 42 H CA 1.888 57.947 56.048 0.018 0.000 1.327 42 H CB 0.110 29.875 29.762 0.005 0.000 1.383 42 H HN -0.125 nan 8.280 nan 0.000 0.508 43 R N 0.833 121.288 120.500 -0.075 0.000 2.083 43 R HA -0.030 4.306 4.340 -0.007 0.000 0.237 43 R C 2.409 178.657 176.300 -0.087 0.000 1.137 43 R CA 1.719 57.748 56.100 -0.118 0.000 0.951 43 R CB -1.203 29.070 30.300 -0.046 0.000 0.851 43 R HN 0.414 nan 8.270 nan 0.000 0.434 44 A N 0.624 123.434 122.820 -0.017 0.000 1.940 44 A HA -0.179 4.137 4.320 -0.007 0.000 0.219 44 A C 2.207 179.774 177.584 -0.029 0.000 1.176 44 A CA 1.764 53.801 52.037 0.000 0.000 0.631 44 A CB -0.482 18.540 19.000 0.036 0.000 0.814 44 A HN 0.409 nan 8.150 nan 0.000 0.446 45 R N -0.846 119.621 120.500 -0.056 0.000 2.092 45 R HA -0.115 4.221 4.340 -0.007 0.000 0.231 45 R C 2.459 178.700 176.300 -0.097 0.000 1.119 45 R CA 1.475 57.541 56.100 -0.056 0.000 0.970 45 R CB -0.304 29.980 30.300 -0.026 0.000 0.864 45 R HN 0.691 nan 8.270 nan 0.000 0.440 46 Q N -0.121 119.560 119.800 -0.197 0.000 2.050 46 Q HA -0.109 4.227 4.340 -0.007 0.000 0.202 46 Q C 2.190 178.150 176.000 -0.067 0.000 0.980 46 Q CA 1.314 57.019 55.803 -0.164 0.000 0.840 46 Q CB 0.014 28.614 28.738 -0.230 0.000 0.898 46 Q HN 0.232 nan 8.270 nan 0.000 0.424 47 M N -0.096 119.473 119.600 -0.051 0.000 2.149 47 M HA -0.137 4.338 4.480 -0.007 0.000 0.261 47 M C 2.274 178.572 176.300 -0.002 0.000 1.064 47 M CA 1.464 56.756 55.300 -0.013 0.000 1.102 47 M CB -1.096 31.501 32.600 -0.005 0.000 1.369 47 M HN 0.243 nan 8.290 nan 0.000 0.408 48 A N 0.106 122.922 122.820 -0.008 0.000 1.930 48 A HA 0.081 4.396 4.320 -0.007 0.000 0.217 48 A C 2.448 180.035 177.584 0.005 0.000 1.175 48 A CA 1.842 53.880 52.037 0.002 0.000 0.627 48 A CB -0.754 18.247 19.000 0.002 0.000 0.815 48 A HN 0.473 nan 8.150 nan 0.000 0.443 49 A N -0.372 122.448 122.820 0.000 0.000 1.898 49 A HA 0.001 4.317 4.320 -0.007 0.000 0.216 49 A C 2.179 179.774 177.584 0.019 0.000 1.181 49 A CA 1.361 53.404 52.037 0.009 0.000 0.620 49 A CB -0.560 18.443 19.000 0.004 0.000 0.819 49 A HN 0.486 nan 8.150 nan 0.000 0.442 50 L N -0.585 120.647 121.223 0.016 0.000 2.017 50 L HA -0.186 4.149 4.340 -0.007 0.000 0.208 50 L C 2.908 179.802 176.870 0.040 0.000 1.073 50 L CA 1.685 56.542 54.840 0.028 0.000 0.745 50 L CB -0.653 41.422 42.059 0.027 0.000 0.894 50 L HN 0.440 nan 8.230 nan 0.000 0.432 51 A N 0.012 122.854 122.820 0.037 0.000 1.908 51 A HA -0.263 4.052 4.320 -0.007 0.000 0.218 51 A C 2.260 179.886 177.584 0.070 0.000 1.181 51 A CA 1.776 53.843 52.037 0.050 0.000 0.627 51 A CB -0.559 18.461 19.000 0.033 0.000 0.818 51 A HN 0.448 nan 8.150 nan 0.000 0.445 52 R N -1.332 119.197 120.500 0.049 0.000 2.092 52 R HA -0.089 4.247 4.340 -0.007 0.000 0.231 52 R C 2.151 178.507 176.300 0.094 0.000 1.119 52 R CA 1.361 57.496 56.100 0.059 0.000 0.970 52 R CB -0.508 29.811 30.300 0.031 0.000 0.864 52 R HN 0.529 nan 8.270 nan 0.000 0.440 53 L N 1.146 122.410 121.223 0.070 0.000 2.005 53 L HA -0.130 4.206 4.340 -0.007 0.000 0.207 53 L C 1.967 178.880 176.870 0.072 0.000 1.072 53 L CA 1.666 56.544 54.840 0.063 0.000 0.744 53 L CB -0.500 41.583 42.059 0.041 0.000 0.895 53 L HN 0.102 nan 8.230 nan 0.000 0.433 54 L N -0.707 120.557 121.223 0.069 0.000 2.042 54 L HA -0.283 4.052 4.340 -0.007 0.000 0.210 54 L C 2.779 179.701 176.870 0.087 0.000 1.076 54 L CA 1.732 56.610 54.840 0.062 0.000 0.749 54 L CB -1.158 40.937 42.059 0.060 0.000 0.893 54 L HN 0.535 nan 8.230 nan 0.000 0.432 55 H N 0.265 119.356 119.070 0.034 0.000 2.353 55 H HA -0.219 4.333 4.556 -0.007 0.000 0.300 55 H C 2.270 177.627 175.328 0.048 0.000 1.090 55 H CA 2.129 58.199 56.048 0.036 0.000 1.327 55 H CB 0.264 30.041 29.762 0.025 0.000 1.383 55 H HN 0.319 nan 8.280 nan 0.000 0.508 56 Q N 1.244 121.125 119.800 0.135 0.000 2.084 56 Q HA -0.105 4.231 4.340 -0.007 0.000 0.202 56 Q C 2.478 178.524 176.000 0.077 0.000 0.978 56 Q CA 1.519 57.380 55.803 0.097 0.000 0.844 56 Q CB -0.243 28.562 28.738 0.113 0.000 0.898 56 Q HN 0.383 nan 8.270 nan 0.000 0.426 57 R N -0.626 119.931 120.500 0.096 0.000 2.075 57 R HA -0.017 4.318 4.340 -0.007 0.000 0.232 57 R C 2.339 178.765 176.300 0.210 0.000 1.126 57 R CA 1.697 57.905 56.100 0.179 0.000 0.963 57 R CB -0.292 30.026 30.300 0.030 0.000 0.858 57 R HN 0.388 nan 8.270 nan 0.000 0.435 58 M N -0.370 119.275 119.600 0.076 0.000 2.549 58 M HA -0.075 4.401 4.480 -0.007 0.000 0.260 58 M C 0.883 177.219 176.300 0.060 0.000 1.076 58 M CA 1.270 56.609 55.300 0.065 0.000 1.090 58 M CB 0.332 32.923 32.600 -0.015 0.000 1.418 58 M HN -0.013 nan 8.290 nan 0.000 0.486 59 T N -1.215 113.330 114.554 -0.015 0.000 3.084 59 T HA 0.056 4.401 4.350 -0.007 0.000 0.270 59 T C 0.057 174.802 174.700 0.074 0.000 1.008 59 T CA -0.327 61.748 62.100 -0.043 0.000 0.900 59 T CB 0.035 68.777 68.868 -0.211 0.000 1.084 59 T HN 0.220 nan 8.240 nan 0.000 0.538 60 D N 3.476 123.936 120.400 0.101 0.000 2.472 60 D HA 0.005 4.641 4.640 -0.007 0.000 0.248 60 D C -1.119 175.148 176.300 -0.054 0.000 1.174 60 D CA -1.532 52.469 54.000 0.002 0.000 0.883 60 D CB 1.630 42.410 40.800 -0.033 0.000 1.149 60 D HN 0.089 nan 8.370 nan 0.000 0.488 61 P HA -0.190 nan 4.420 nan 0.000 0.217 61 P C 1.066 178.147 177.300 -0.363 0.000 1.148 61 P CA 1.062 64.099 63.100 -0.104 0.000 0.828 61 P CB 0.305 31.940 31.700 -0.108 0.000 0.783 62 R N -0.327 119.805 120.500 -0.614 0.000 2.105 62 R HA -0.077 4.259 4.340 -0.007 0.000 0.239 62 R C 2.633 178.191 176.300 -1.237 0.000 1.135 62 R CA 1.164 56.583 56.100 -1.136 0.000 0.967 62 R CB -1.054 28.303 30.300 -1.572 0.000 0.861 62 R HN 0.248 nan 8.270 nan 0.000 0.442 63 I N -0.027 120.005 120.570 -0.898 0.000 2.151 63 I HA -0.258 3.907 4.170 -0.007 0.000 0.243 63 I C 2.504 178.178 176.117 -0.739 0.000 1.080 63 I CA 1.714 62.602 61.300 -0.687 0.000 1.339 63 I CB -0.671 36.906 38.000 -0.705 0.000 1.039 63 I HN 0.359 nan 8.210 nan 0.000 0.409 64 G N -0.061 108.192 108.800 -0.912 0.000 2.408 64 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.217 64 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.217 64 G C 1.517 176.244 174.900 -0.290 0.000 1.150 64 G CA 0.487 45.252 45.100 -0.559 0.000 0.776 64 G HN 0.407 nan 8.290 nan 0.000 0.542 65 E N -0.371 119.610 120.200 -0.366 0.000 2.031 65 E HA -0.121 4.225 4.350 -0.007 0.000 0.193 65 E C 2.337 178.849 176.600 -0.145 0.000 0.994 65 E CA 0.997 57.224 56.400 -0.289 0.000 0.800 65 E CB -0.129 29.303 29.700 -0.447 0.000 0.752 65 E HN 0.526 nan 8.360 nan 0.000 0.447 66 W N 0.974 122.164 121.300 -0.183 0.000 2.355 66 W HA -0.101 4.555 4.660 -0.006 0.000 0.309 66 W C 2.102 178.567 176.519 -0.090 0.000 1.206 66 W CA 0.569 57.830 57.345 -0.141 0.000 1.284 66 W CB -1.109 28.231 29.460 -0.200 0.000 1.145 66 W HN 0.145 nan 8.180 nan 0.000 0.502 67 L N 0.115 121.399 121.223 0.101 0.000 1.990 67 L HA -0.266 4.070 4.340 -0.007 0.000 0.213 67 L C 2.446 179.361 176.870 0.076 0.000 1.072 67 L CA 2.051 56.940 54.840 0.083 0.000 0.755 67 L CB -1.057 41.002 42.059 -0.000 0.000 0.889 67 L HN -0.002 nan 8.230 nan 0.000 0.432 68 E N 0.170 120.389 120.200 0.032 0.000 2.219 68 E HA -0.296 4.049 4.350 -0.007 0.000 0.198 68 E C 2.037 178.666 176.600 0.049 0.000 0.998 68 E CA 1.324 57.743 56.400 0.032 0.000 0.818 68 E CB 0.151 29.855 29.700 0.006 0.000 0.741 68 E HN 0.155 nan 8.360 nan 0.000 0.477 69 K N -0.626 119.818 120.400 0.072 0.000 2.228 69 K HA -0.015 4.301 4.320 -0.007 0.000 0.202 69 K C 1.584 178.235 176.600 0.085 0.000 1.051 69 K CA 0.612 56.947 56.287 0.081 0.000 0.960 69 K CB 0.346 32.915 32.500 0.115 0.000 0.743 69 K HN 0.011 nan 8.250 nan 0.000 0.458 70 V N 0.485 120.464 119.914 0.109 0.000 2.795 70 V HA 0.037 4.152 4.120 -0.007 0.000 0.243 70 V C 0.179 176.320 176.094 0.078 0.000 1.069 70 V CA 0.315 62.683 62.300 0.113 0.000 1.089 70 V CB -0.123 31.823 31.823 0.205 0.000 0.756 70 V HN 0.223 nan 8.190 nan 0.000 0.471 71 E N 0.414 120.661 120.200 0.078 0.000 2.414 71 E HA 0.323 4.669 4.350 -0.007 0.000 0.263 71 E C 1.277 177.897 176.600 0.033 0.000 1.000 71 E CA 0.828 57.261 56.400 0.054 0.000 0.914 71 E CB 0.409 30.142 29.700 0.056 0.000 0.948 71 E HN 0.436 nan 8.360 nan 0.000 0.444 72 G N 2.530 111.342 108.800 0.020 0.000 2.205 72 G HA2 -0.346 3.610 3.960 -0.007 0.000 0.261 72 G HA3 -0.346 3.610 3.960 -0.007 0.000 0.261 72 G C 0.385 175.289 174.900 0.006 0.000 0.980 72 G CA 0.514 45.621 45.100 0.011 0.000 0.632 72 G HN 0.684 nan 8.290 nan 0.000 0.533 73 S N 0.053 115.757 115.700 0.006 0.000 2.652 73 S HA 0.672 5.138 4.470 -0.007 0.000 0.270 73 S C -0.887 173.702 174.600 -0.017 0.000 1.243 73 S CA -0.597 57.602 58.200 -0.002 0.000 0.999 73 S CB 2.265 65.468 63.200 0.004 0.000 0.973 73 S HN -0.052 nan 8.310 nan 0.000 0.544 74 P HA -0.036 nan 4.420 nan 0.000 0.221 74 P C 1.252 178.520 177.300 -0.053 0.000 1.145 74 P CA 0.881 63.961 63.100 -0.032 0.000 0.795 74 P CB -0.100 31.584 31.700 -0.027 0.000 0.775 75 L N -1.152 120.030 121.223 -0.067 0.000 2.187 75 L HA -0.107 4.229 4.340 -0.007 0.000 0.213 75 L C 1.633 178.427 176.870 -0.127 0.000 1.100 75 L CA 1.295 56.063 54.840 -0.120 0.000 0.765 75 L CB -0.628 41.333 42.059 -0.163 0.000 0.904 75 L HN 0.014 nan 8.230 nan 0.000 0.437 76 V N -5.468 114.396 119.914 -0.082 0.000 3.085 76 V HA 0.158 4.273 4.120 -0.007 0.000 0.345 76 V C 1.526 177.589 176.094 -0.052 0.000 1.397 76 V CA -0.289 61.967 62.300 -0.073 0.000 1.165 76 V CB 0.271 32.066 31.823 -0.045 0.000 1.153 76 V HN 0.288 nan 8.190 nan 0.000 0.495 77 Q N 1.089 120.861 119.800 -0.047 0.000 2.061 77 Q HA -0.147 4.189 4.340 -0.007 0.000 0.204 77 Q C 0.893 176.872 176.000 -0.035 0.000 0.984 77 Q CA 1.955 57.737 55.803 -0.034 0.000 0.846 77 Q CB -0.029 28.691 28.738 -0.030 0.000 0.902 77 Q HN 0.728 nan 8.270 nan 0.000 0.421 78 D N 0.690 121.063 120.400 -0.046 0.000 2.352 78 D HA 0.027 4.662 4.640 -0.007 0.000 0.245 78 D C -1.713 174.551 176.300 -0.060 0.000 1.224 78 D CA -2.273 51.700 54.000 -0.045 0.000 0.879 78 D CB 1.099 41.870 40.800 -0.048 0.000 1.057 78 D HN -0.010 nan 8.370 nan 0.000 0.491 79 P HA -0.119 nan 4.420 nan 0.000 0.226 79 P C 1.206 178.447 177.300 -0.099 0.000 1.146 79 P CA 0.660 63.724 63.100 -0.060 0.000 0.773 79 P CB 0.399 32.081 31.700 -0.029 0.000 0.772 80 L N -0.663 120.501 121.223 -0.098 0.000 2.585 80 L HA 0.088 4.423 4.340 -0.007 0.000 0.226 80 L C 1.428 178.189 176.870 -0.183 0.000 1.113 80 L CA 0.005 54.748 54.840 -0.161 0.000 0.876 80 L CB -0.303 41.703 42.059 -0.088 0.000 1.072 80 L HN 0.005 nan 8.230 nan 0.000 0.468 81 S N -1.133 114.481 115.700 -0.143 0.000 2.584 81 S HA 0.009 4.475 4.470 -0.007 0.000 0.270 81 S C 0.761 175.248 174.600 -0.189 0.000 1.346 81 S CA -0.637 57.476 58.200 -0.145 0.000 1.018 81 S CB 1.115 64.242 63.200 -0.122 0.000 0.899 81 S HN 0.087 nan 8.310 nan 0.000 0.542 82 D N 1.997 122.282 120.400 -0.191 0.000 2.104 82 D HA -0.094 4.542 4.640 -0.007 0.000 0.194 82 D C 2.245 178.427 176.300 -0.196 0.000 0.994 82 D CA 1.940 55.797 54.000 -0.238 0.000 0.830 82 D CB -0.988 39.687 40.800 -0.207 0.000 0.959 82 D HN 0.724 nan 8.370 nan 0.000 0.452 83 A N 1.087 123.802 122.820 -0.175 0.000 1.883 83 A HA -0.082 4.234 4.320 -0.007 0.000 0.217 83 A C 2.339 179.849 177.584 -0.122 0.000 1.186 83 A CA 2.560 54.480 52.037 -0.196 0.000 0.624 83 A CB -0.858 17.882 19.000 -0.433 0.000 0.822 83 A HN 0.254 nan 8.150 nan 0.000 0.444 84 A N -0.764 121.972 122.820 -0.140 0.000 1.930 84 A HA 0.046 4.362 4.320 -0.007 0.000 0.217 84 A C 2.229 179.729 177.584 -0.140 0.000 1.175 84 A CA 1.681 53.654 52.037 -0.106 0.000 0.627 84 A CB -0.873 18.068 19.000 -0.098 0.000 0.815 84 A HN 0.380 nan 8.150 nan 0.000 0.443 85 V N 1.060 120.853 119.914 -0.202 0.000 2.295 85 V HA -0.269 3.847 4.120 -0.007 0.000 0.246 85 V C 2.329 178.224 176.094 -0.332 0.000 1.049 85 V CA 2.176 64.326 62.300 -0.250 0.000 1.024 85 V CB -0.932 30.711 31.823 -0.300 0.000 0.648 85 V HN 0.560 nan 8.190 nan 0.000 0.447 86 N N 0.190 118.623 118.700 -0.444 0.000 2.084 86 N HA -0.121 4.614 4.740 -0.007 0.000 0.190 86 N C 1.807 176.845 175.510 -0.786 0.000 1.030 86 N CA 1.422 53.928 53.050 -0.908 0.000 0.849 86 N CB -0.644 37.166 38.487 -1.127 0.000 1.012 86 N HN 0.337 nan 8.380 nan 0.000 0.423 87 V N 1.721 121.505 119.914 -0.217 0.000 2.343 87 V HA -0.191 3.925 4.120 -0.007 0.000 0.247 87 V C 2.595 178.738 176.094 0.082 0.000 1.051 87 V CA 1.491 63.878 62.300 0.144 0.000 1.036 87 V CB -0.451 31.487 31.823 0.192 0.000 0.654 87 V HN 0.326 nan 8.190 nan 0.000 0.451 88 R N -0.142 120.342 120.500 -0.027 0.000 2.073 88 R HA -0.164 4.171 4.340 -0.007 0.000 0.234 88 R C 2.276 178.575 176.300 -0.002 0.000 1.134 88 R CA 1.635 57.728 56.100 -0.011 0.000 0.952 88 R CB -0.133 30.137 30.300 -0.049 0.000 0.850 88 R HN 0.470 nan 8.270 nan 0.000 0.433 89 E N -0.289 119.859 120.200 -0.086 0.000 2.107 89 E HA -0.173 4.173 4.350 -0.007 0.000 0.191 89 E C 1.841 178.493 176.600 0.087 0.000 0.982 89 E CA 0.737 57.102 56.400 -0.058 0.000 0.809 89 E CB -0.215 29.378 29.700 -0.178 0.000 0.756 89 E HN 0.464 nan 8.360 nan 0.000 0.459 90 W N 1.441 122.753 121.300 0.019 0.000 2.363 90 W HA -0.122 4.533 4.660 -0.008 0.000 0.296 90 W C 2.465 179.027 176.519 0.071 0.000 1.212 90 W CA 0.807 58.172 57.345 0.033 0.000 1.260 90 W CB -0.886 28.581 29.460 0.012 0.000 1.131 90 W HN 0.126 nan 8.180 nan 0.000 0.530 91 R N 1.159 121.836 120.500 0.294 0.000 2.081 91 R HA -0.207 4.128 4.340 -0.007 0.000 0.235 91 R C 2.088 178.520 176.300 0.220 0.000 1.131 91 R CA 2.184 58.422 56.100 0.230 0.000 0.960 91 R CB -1.103 29.292 30.300 0.159 0.000 0.856 91 R HN 0.022 nan 8.270 nan 0.000 0.436 92 Q N -0.008 119.886 119.800 0.157 0.000 2.050 92 Q HA 0.043 4.379 4.340 -0.007 0.000 0.202 92 Q C 1.916 177.988 176.000 0.120 0.000 0.980 92 Q CA 2.349 58.220 55.803 0.113 0.000 0.840 92 Q CB -0.595 28.188 28.738 0.074 0.000 0.898 92 Q HN 0.414 nan 8.270 nan 0.000 0.424 93 A N -0.714 122.197 122.820 0.151 0.000 1.933 93 A HA -0.182 4.133 4.320 -0.007 0.000 0.218 93 A C 2.021 179.693 177.584 0.146 0.000 1.175 93 A CA 1.490 53.608 52.037 0.134 0.000 0.628 93 A CB -1.045 18.054 19.000 0.164 0.000 0.814 93 A HN 0.610 nan 8.150 nan 0.000 0.444 94 Y N 0.859 121.195 120.300 0.060 0.000 2.145 94 Y HA -0.168 4.378 4.550 -0.007 0.000 0.286 94 Y C 2.285 178.190 175.900 0.007 0.000 1.145 94 Y CA 2.054 60.169 58.100 0.024 0.000 1.148 94 Y CB -0.080 38.398 38.460 0.030 0.000 0.981 94 Y HN 0.327 nan 8.280 nan 0.000 0.507 95 E N 0.100 120.305 120.200 0.007 0.000 2.106 95 E HA -0.160 4.186 4.350 -0.007 0.000 0.192 95 E C 2.262 178.810 176.600 -0.087 0.000 0.984 95 E CA 0.871 57.220 56.400 -0.086 0.000 0.806 95 E CB -0.210 29.505 29.700 0.025 0.000 0.750 95 E HN 0.442 nan 8.360 nan 0.000 0.458 96 R N 0.494 120.978 120.500 -0.028 0.000 2.092 96 R HA 0.001 4.337 4.340 -0.007 0.000 0.231 96 R C 2.184 178.455 176.300 -0.049 0.000 1.119 96 R CA 1.118 57.206 56.100 -0.020 0.000 0.970 96 R CB -0.647 29.655 30.300 0.004 0.000 0.864 96 R HN 0.141 nan 8.270 nan 0.000 0.440 97 A N 1.242 124.015 122.820 -0.079 0.000 1.898 97 A HA -0.114 4.202 4.320 -0.007 0.000 0.216 97 A C 2.127 179.621 177.584 -0.151 0.000 1.181 97 A CA 0.992 52.967 52.037 -0.104 0.000 0.620 97 A CB -0.272 18.653 19.000 -0.125 0.000 0.819 97 A HN 0.214 nan 8.150 nan 0.000 0.442 98 R N -0.480 119.869 120.500 -0.252 0.000 2.236 98 R HA 0.105 4.441 4.340 -0.007 0.000 0.208 98 R C 2.149 178.364 176.300 -0.141 0.000 1.036 98 R CA 0.762 56.710 56.100 -0.253 0.000 1.001 98 R CB -0.288 29.746 30.300 -0.444 0.000 0.896 98 R HN 0.488 nan 8.270 nan 0.000 0.464 99 A N 1.321 124.078 122.820 -0.105 0.000 2.066 99 A HA 0.015 4.331 4.320 -0.007 0.000 0.218 99 A C 1.138 178.706 177.584 -0.027 0.000 1.157 99 A CA 0.530 52.534 52.037 -0.055 0.000 0.670 99 A CB -0.046 18.935 19.000 -0.032 0.000 0.804 99 A HN 0.106 nan 8.150 nan 0.000 0.453 100 I N 1.522 122.082 120.570 -0.016 0.000 2.301 100 I HA 0.203 4.368 4.170 -0.007 0.000 0.292 100 I C -2.337 173.795 176.117 0.025 0.000 1.046 100 I CA -2.113 59.194 61.300 0.011 0.000 1.282 100 I CB 1.146 39.165 38.000 0.032 0.000 1.409 100 I HN 0.015 nan 8.210 nan 0.000 0.484 101 P HA -0.080 nan 4.420 nan 0.000 0.266 101 P C 0.693 178.008 177.300 0.025 0.000 1.186 101 P CA 0.095 63.202 63.100 0.012 0.000 0.767 101 P CB 0.738 32.438 31.700 0.000 0.000 0.820 102 E N 3.038 123.256 120.200 0.029 0.000 2.035 102 E HA -0.283 4.063 4.350 -0.007 0.000 0.204 102 E C 1.706 178.292 176.600 -0.023 0.000 1.025 102 E CA 1.942 58.355 56.400 0.020 0.000 0.835 102 E CB -0.292 29.421 29.700 0.021 0.000 0.764 102 E HN 0.208 nan 8.360 nan 0.000 0.457 103 R N -0.007 120.482 120.500 -0.018 0.000 2.105 103 R HA -0.121 4.215 4.340 -0.007 0.000 0.239 103 R C 2.394 178.678 176.300 -0.028 0.000 1.135 103 R CA 1.082 57.166 56.100 -0.027 0.000 0.967 103 R CB -1.398 28.890 30.300 -0.021 0.000 0.861 103 R HN 0.319 nan 8.270 nan 0.000 0.442 104 L N 0.895 122.107 121.223 -0.019 0.000 2.017 104 L HA -0.038 4.298 4.340 -0.007 0.000 0.208 104 L C 2.191 179.051 176.870 -0.016 0.000 1.073 104 L CA 2.085 56.916 54.840 -0.015 0.000 0.745 104 L CB -1.049 41.006 42.059 -0.006 0.000 0.894 104 L HN 0.175 nan 8.230 nan 0.000 0.432 105 A N -1.113 121.695 122.820 -0.020 0.000 1.883 105 A HA -0.160 4.155 4.320 -0.007 0.000 0.217 105 A C 2.261 179.798 177.584 -0.080 0.000 1.186 105 A CA 2.180 54.193 52.037 -0.039 0.000 0.624 105 A CB -1.148 17.818 19.000 -0.058 0.000 0.822 105 A HN 0.326 nan 8.150 nan 0.000 0.444 106 V N 0.062 119.915 119.914 -0.102 0.000 2.295 106 V HA -0.277 3.839 4.120 -0.007 0.000 0.246 106 V C 2.416 178.484 176.094 -0.043 0.000 1.049 106 V CA 2.314 64.561 62.300 -0.088 0.000 1.024 106 V CB -0.958 30.816 31.823 -0.081 0.000 0.648 106 V HN 0.639 nan 8.190 nan 0.000 0.447 107 E N -0.122 120.059 120.200 -0.032 0.000 2.051 107 E HA -0.254 4.092 4.350 -0.007 0.000 0.192 107 E C 2.158 178.757 176.600 -0.003 0.000 0.991 107 E CA 1.457 57.846 56.400 -0.019 0.000 0.799 107 E CB -0.293 29.394 29.700 -0.023 0.000 0.748 107 E HN 0.385 nan 8.360 nan 0.000 0.449 108 L N 1.128 122.352 121.223 0.002 0.000 2.012 108 L HA -0.156 4.180 4.340 -0.007 0.000 0.210 108 L C 2.213 179.106 176.870 0.037 0.000 1.073 108 L CA 2.125 56.981 54.840 0.027 0.000 0.748 108 L CB -0.781 41.298 42.059 0.034 0.000 0.891 108 L HN 0.055 nan 8.230 nan 0.000 0.431 109 A N -1.204 121.627 122.820 0.018 0.000 1.902 109 A HA -0.287 4.028 4.320 -0.007 0.000 0.217 109 A C 2.335 179.937 177.584 0.030 0.000 1.181 109 A CA 1.857 53.907 52.037 0.021 0.000 0.623 109 A CB -0.732 18.266 19.000 -0.004 0.000 0.818 109 A HN 0.664 nan 8.150 nan 0.000 0.443 110 Q N -0.657 119.157 119.800 0.022 0.000 2.119 110 Q HA -0.109 4.227 4.340 -0.007 0.000 0.201 110 Q C 2.200 178.238 176.000 0.063 0.000 0.972 110 Q CA 1.409 57.233 55.803 0.035 0.000 0.847 110 Q CB -0.297 28.454 28.738 0.020 0.000 0.903 110 Q HN 0.609 nan 8.270 nan 0.000 0.433 111 A N 0.908 123.763 122.820 0.058 0.000 1.898 111 A HA -0.213 4.102 4.320 -0.007 0.000 0.216 111 A C 1.770 179.430 177.584 0.125 0.000 1.181 111 A CA 1.577 53.664 52.037 0.083 0.000 0.620 111 A CB -0.457 18.576 19.000 0.055 0.000 0.819 111 A HN 0.517 nan 8.150 nan 0.000 0.442 112 E N -0.495 119.768 120.200 0.105 0.000 2.031 112 E HA -0.164 4.181 4.350 -0.007 0.000 0.193 112 E C 2.319 178.981 176.600 0.103 0.000 0.994 112 E CA 1.332 57.797 56.400 0.108 0.000 0.800 112 E CB -0.294 29.453 29.700 0.079 0.000 0.752 112 E HN 0.580 nan 8.360 nan 0.000 0.447 113 S N 0.632 116.382 115.700 0.084 0.000 2.374 113 S HA -0.260 4.206 4.470 -0.007 0.000 0.227 113 S C 1.872 176.542 174.600 0.116 0.000 1.037 113 S CA 1.654 59.902 58.200 0.080 0.000 1.024 113 S CB -0.167 63.071 63.200 0.063 0.000 0.861 113 S HN 0.223 nan 8.310 nan 0.000 0.456 114 E N 0.320 120.612 120.200 0.154 0.000 2.107 114 E HA 0.025 4.371 4.350 -0.007 0.000 0.191 114 E C 2.409 179.150 176.600 0.234 0.000 0.982 114 E CA 0.829 57.359 56.400 0.215 0.000 0.809 114 E CB -0.280 29.590 29.700 0.284 0.000 0.756 114 E HN 0.650 nan 8.360 nan 0.000 0.459 115 A N 1.463 124.448 122.820 0.276 0.000 1.898 115 A HA -0.220 4.095 4.320 -0.007 0.000 0.216 115 A C 1.922 179.709 177.584 0.338 0.000 1.181 115 A CA 1.312 53.548 52.037 0.331 0.000 0.620 115 A CB -0.349 18.849 19.000 0.331 0.000 0.819 115 A HN 0.134 nan 8.150 nan 0.000 0.442 116 E N -0.479 119.853 120.200 0.220 0.000 2.058 116 E HA -0.173 4.173 4.350 -0.007 0.000 0.194 116 E C 2.333 179.071 176.600 0.232 0.000 0.997 116 E CA 1.336 57.847 56.400 0.184 0.000 0.801 116 E CB -0.216 29.528 29.700 0.073 0.000 0.746 116 E HN 0.604 nan 8.360 nan 0.000 0.450 117 S N 0.194 115.986 115.700 0.154 0.000 2.359 117 S HA -0.196 4.269 4.470 -0.007 0.000 0.224 117 S C 1.800 176.432 174.600 0.054 0.000 1.035 117 S CA 1.110 59.367 58.200 0.095 0.000 1.018 117 S CB -0.331 62.920 63.200 0.085 0.000 0.876 117 S HN 0.312 nan 8.310 nan 0.000 0.448 118 F N 0.524 120.405 119.950 -0.115 0.000 2.186 118 F HA -0.005 4.518 4.527 -0.007 0.000 0.299 118 F C 1.903 177.626 175.800 -0.129 0.000 1.090 118 F CA 1.703 59.560 58.000 -0.239 0.000 1.307 118 F CB -0.551 38.005 39.000 -0.739 0.000 1.019 118 F HN 0.487 nan 8.300 nan 0.000 0.489 119 W N 1.833 123.096 121.300 -0.062 0.000 2.338 119 W HA -0.184 4.471 4.660 -0.007 0.000 0.304 119 W C 2.178 178.527 176.519 -0.284 0.000 1.212 119 W CA 1.925 59.084 57.345 -0.310 0.000 1.264 119 W CB -0.338 28.919 29.460 -0.340 0.000 1.142 119 W HN -0.054 nan 8.180 nan 0.000 0.512 120 E N 0.323 120.430 120.200 -0.154 0.000 2.147 120 E HA -0.265 4.080 4.350 -0.007 0.000 0.199 120 E C 1.713 178.011 176.600 -0.502 0.000 1.005 120 E CA 2.177 58.358 56.400 -0.364 0.000 0.810 120 E CB -0.415 29.228 29.700 -0.096 0.000 0.736 120 E HN 0.624 nan 8.360 nan 0.000 0.460 121 E N -0.590 119.334 120.200 -0.459 0.000 2.389 121 E HA 0.143 4.489 4.350 -0.007 0.000 0.199 121 E C 1.867 178.173 176.600 -0.489 0.000 0.978 121 E CA 0.384 56.522 56.400 -0.438 0.000 0.912 121 E CB 0.329 29.796 29.700 -0.388 0.000 0.907 121 E HN 0.134 nan 8.360 nan 0.000 0.494 122 A N 1.934 124.400 122.820 -0.589 0.000 1.897 122 A HA -0.154 4.162 4.320 -0.007 0.000 0.215 122 A C 2.119 179.482 177.584 -0.368 0.000 1.181 122 A CA 1.142 52.917 52.037 -0.436 0.000 0.620 122 A CB -0.349 18.497 19.000 -0.256 0.000 0.821 122 A HN 0.045 nan 8.150 nan 0.000 0.443 123 R N 0.000 120.135 120.500 -0.608 0.000 2.094 123 R HA -0.142 4.194 4.340 -0.007 0.000 0.239 123 R C -0.980 175.131 176.300 -0.314 0.000 1.137 123 R CA 2.110 57.901 56.100 -0.516 0.000 0.943 123 R CB -1.318 28.462 30.300 -0.868 0.000 0.850 123 R HN 0.343 nan 8.270 nan 0.000 0.433 124 P HA -0.084 nan 4.420 nan 0.000 0.222 124 P C 0.391 177.603 177.300 -0.146 0.000 1.147 124 P CA 1.281 64.254 63.100 -0.213 0.000 0.790 124 P CB -0.038 31.531 31.700 -0.218 0.000 0.780 125 R N -1.210 119.199 120.500 -0.152 0.000 2.300 125 R HA 0.028 4.364 4.340 -0.007 0.000 0.199 125 R C 0.248 176.541 176.300 -0.011 0.000 0.920 125 R CA 0.300 56.350 56.100 -0.083 0.000 1.046 125 R CB -0.508 29.734 30.300 -0.096 0.000 0.984 125 R HN 0.039 nan 8.270 nan 0.000 0.493 126 D N 1.102 121.501 120.400 -0.002 0.000 2.837 126 D HA -0.183 4.453 4.640 -0.007 0.000 0.230 126 D C -0.812 175.629 176.300 0.236 0.000 1.152 126 D CA 0.764 54.842 54.000 0.130 0.000 0.736 126 D CB -0.939 39.929 40.800 0.113 0.000 1.084 126 D HN 0.150 nan 8.370 nan 0.000 0.429 127 D N -0.166 120.313 120.400 0.132 0.000 2.631 127 D HA 0.056 4.692 4.640 -0.007 0.000 0.227 127 D C 1.127 177.553 176.300 0.211 0.000 1.146 127 D CA -0.422 53.679 54.000 0.168 0.000 1.009 127 D CB -0.551 40.325 40.800 0.126 0.000 1.057 127 D HN 0.459 nan 8.370 nan 0.000 0.509 128 W N 3.639 124.840 121.300 -0.165 0.000 2.388 128 W HA -0.125 4.531 4.660 -0.007 0.000 0.294 128 W C 1.599 178.078 176.519 -0.067 0.000 1.212 128 W CA 0.366 57.538 57.345 -0.288 0.000 1.271 128 W CB 0.043 28.732 29.460 -1.286 0.000 1.126 128 W HN 0.288 nan 8.180 nan 0.000 0.535 129 R N 0.552 121.058 120.500 0.011 0.000 2.096 129 R HA -0.157 4.179 4.340 -0.007 0.000 0.240 129 R C 2.444 178.704 176.300 -0.066 0.000 1.139 129 R CA 2.236 58.312 56.100 -0.040 0.000 0.952 129 R CB -1.098 29.254 30.300 0.087 0.000 0.854 129 R HN 0.264 nan 8.270 nan 0.000 0.436 130 G N -0.570 108.287 108.800 0.094 0.000 2.448 130 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.218 130 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.218 130 G C 1.135 176.072 174.900 0.061 0.000 1.135 130 G CA 0.077 45.265 45.100 0.147 0.000 0.784 130 G HN 0.372 nan 8.290 nan 0.000 0.543 131 F N 0.872 120.818 119.950 -0.007 0.000 2.270 131 F HA 0.186 4.709 4.527 -0.007 0.000 0.295 131 F C 2.160 177.820 175.800 -0.232 0.000 1.087 131 F CA 0.131 58.114 58.000 -0.028 0.000 1.365 131 F CB -0.361 38.696 39.000 0.095 0.000 1.056 131 F HN 0.065 nan 8.300 nan 0.000 0.506 132 L N 1.809 122.560 121.223 -0.787 0.000 2.010 132 L HA -0.191 4.145 4.340 -0.007 0.000 0.219 132 L C -0.814 175.685 176.870 -0.619 0.000 1.077 132 L CA 2.540 56.790 54.840 -0.982 0.000 0.773 132 L CB -2.052 39.457 42.059 -0.916 0.000 0.892 132 L HN 0.020 nan 8.230 nan 0.000 0.436 133 P HA -0.199 nan 4.420 nan 0.000 0.216 133 P C 1.258 178.305 177.300 -0.422 0.000 1.153 133 P CA 1.735 64.591 63.100 -0.406 0.000 0.858 133 P CB -0.195 31.241 31.700 -0.440 0.000 0.789 134 Y N -1.230 118.803 120.300 -0.444 0.000 2.181 134 Y HA -0.136 4.409 4.550 -0.007 0.000 0.288 134 Y C 2.286 177.986 175.900 -0.332 0.000 1.146 134 Y CA 0.764 58.668 58.100 -0.327 0.000 1.164 134 Y CB -1.348 36.972 38.460 -0.233 0.000 0.982 134 Y HN -0.112 nan 8.280 nan 0.000 0.515 135 L N 0.796 121.740 121.223 -0.464 0.000 2.017 135 L HA -0.179 4.156 4.340 -0.007 0.000 0.208 135 L C 1.964 178.755 176.870 -0.131 0.000 1.073 135 L CA 1.833 56.451 54.840 -0.369 0.000 0.745 135 L CB -0.717 40.920 42.059 -0.703 0.000 0.894 135 L HN 0.052 nan 8.230 nan 0.000 0.432 136 K N -0.687 119.592 120.400 -0.203 0.000 2.063 136 K HA -0.230 4.086 4.320 -0.007 0.000 0.208 136 K C 2.295 178.873 176.600 -0.036 0.000 1.048 136 K CA 1.665 57.901 56.287 -0.086 0.000 0.928 136 K CB -0.302 32.114 32.500 -0.140 0.000 0.713 136 K HN 0.336 nan 8.250 nan 0.000 0.442 137 R N 1.134 121.579 120.500 -0.090 0.000 2.073 137 R HA -0.128 4.208 4.340 -0.007 0.000 0.234 137 R C 2.164 178.458 176.300 -0.011 0.000 1.134 137 R CA 1.274 57.331 56.100 -0.073 0.000 0.952 137 R CB -0.201 30.032 30.300 -0.111 0.000 0.850 137 R HN -0.027 nan 8.270 nan 0.000 0.433 138 V N 0.416 120.360 119.914 0.050 0.000 2.295 138 V HA -0.263 3.853 4.120 -0.007 0.000 0.246 138 V C 2.050 178.236 176.094 0.154 0.000 1.049 138 V CA 1.945 64.325 62.300 0.134 0.000 1.024 138 V CB -0.780 31.176 31.823 0.222 0.000 0.648 138 V HN 0.412 nan 8.190 nan 0.000 0.447 139 Y N 1.544 121.847 120.300 0.005 0.000 2.114 139 Y HA -0.242 4.303 4.550 -0.007 0.000 0.284 139 Y C 2.411 178.201 175.900 -0.184 0.000 1.143 139 Y CA 1.568 59.559 58.100 -0.181 0.000 1.135 139 Y CB -0.870 37.402 38.460 -0.313 0.000 0.980 139 Y HN 0.140 nan 8.280 nan 0.000 0.499 140 A N 0.470 123.115 122.820 -0.291 0.000 1.892 140 A HA -0.211 4.105 4.320 -0.007 0.000 0.218 140 A C 2.363 179.794 177.584 -0.255 0.000 1.188 140 A CA 2.156 53.993 52.037 -0.333 0.000 0.631 140 A CB -1.276 17.631 19.000 -0.155 0.000 0.822 140 A HN 0.576 nan 8.150 nan 0.000 0.447 141 L N -1.019 120.121 121.223 -0.138 0.000 2.141 141 L HA -0.128 4.208 4.340 -0.007 0.000 0.209 141 L C 2.728 179.563 176.870 -0.059 0.000 1.094 141 L CA 1.601 56.396 54.840 -0.075 0.000 0.763 141 L CB -0.788 41.257 42.059 -0.023 0.000 0.908 141 L HN 0.349 nan 8.230 nan 0.000 0.437 142 T N -0.660 113.862 114.554 -0.052 0.000 2.777 142 T HA -0.206 4.140 4.350 -0.007 0.000 0.266 142 T C 1.934 176.633 174.700 -0.002 0.000 1.040 142 T CA 1.185 63.306 62.100 0.035 0.000 1.141 142 T CB -0.056 68.921 68.868 0.182 0.000 0.868 142 T HN 0.231 nan 8.240 nan 0.000 0.444 143 K N 1.017 121.313 120.400 -0.175 0.000 2.057 143 K HA -0.161 4.155 4.320 -0.007 0.000 0.207 143 K C 2.348 178.905 176.600 -0.070 0.000 1.049 143 K CA 1.516 57.734 56.287 -0.115 0.000 0.931 143 K CB -0.075 32.136 32.500 -0.482 0.000 0.714 143 K HN 0.425 nan 8.250 nan 0.000 0.440 144 E N 0.814 120.955 120.200 -0.098 0.000 2.077 144 E HA -0.235 4.111 4.350 -0.007 0.000 0.193 144 E C 2.017 178.604 176.600 -0.022 0.000 0.989 144 E CA 1.259 57.627 56.400 -0.054 0.000 0.800 144 E CB 0.044 29.709 29.700 -0.058 0.000 0.746 144 E HN 0.209 nan 8.360 nan 0.000 0.452 145 K N 0.083 120.473 120.400 -0.018 0.000 2.057 145 K HA -0.156 4.160 4.320 -0.007 0.000 0.207 145 K C 2.029 178.621 176.600 -0.013 0.000 1.049 145 K CA 1.228 57.511 56.287 -0.006 0.000 0.931 145 K CB -0.190 32.313 32.500 0.005 0.000 0.714 145 K HN 0.165 nan 8.250 nan 0.000 0.440 146 A N 1.307 124.110 122.820 -0.028 0.000 1.933 146 A HA -0.172 4.144 4.320 -0.007 0.000 0.218 146 A C 1.777 179.367 177.584 0.009 0.000 1.175 146 A CA 1.615 53.614 52.037 -0.064 0.000 0.628 146 A CB -0.400 18.521 19.000 -0.132 0.000 0.814 146 A HN 0.484 nan 8.150 nan 0.000 0.444 147 E N -0.381 119.841 120.200 0.035 0.000 2.150 147 E HA -0.095 4.251 4.350 -0.007 0.000 0.193 147 E C 1.936 178.608 176.600 0.120 0.000 0.985 147 E CA 1.138 57.601 56.400 0.104 0.000 0.814 147 E CB -0.211 29.526 29.700 0.061 0.000 0.752 147 E HN 0.427 nan 8.360 nan 0.000 0.466 148 V N 1.474 121.425 119.914 0.062 0.000 2.323 148 V HA -0.206 3.910 4.120 -0.007 0.000 0.244 148 V C 2.179 178.310 176.094 0.061 0.000 1.041 148 V CA 1.123 63.452 62.300 0.048 0.000 1.025 148 V CB -0.281 31.554 31.823 0.021 0.000 0.656 148 V HN 0.297 nan 8.190 nan 0.000 0.451 149 L N -0.973 120.284 121.223 0.056 0.000 2.201 149 L HA -0.118 4.218 4.340 -0.007 0.000 0.212 149 L C 2.264 179.224 176.870 0.149 0.000 1.105 149 L CA 1.962 56.843 54.840 0.069 0.000 0.775 149 L CB -1.286 40.775 42.059 0.004 0.000 0.913 149 L HN 0.418 nan 8.230 nan 0.000 0.440 150 F N 0.955 120.882 119.950 -0.037 0.000 2.325 150 F HA -0.006 4.517 4.527 -0.007 0.000 0.299 150 F C 2.265 178.155 175.800 0.150 0.000 1.090 150 F CA 0.844 58.849 58.000 0.008 0.000 1.392 150 F CB -0.070 38.892 39.000 -0.062 0.000 1.053 150 F HN 0.013 nan 8.300 nan 0.000 0.521 151 A N 0.261 123.069 122.820 -0.019 0.000 2.119 151 A HA 0.170 4.485 4.320 -0.007 0.000 0.216 151 A C 0.971 178.505 177.584 -0.083 0.000 1.152 151 A CA 0.239 52.207 52.037 -0.115 0.000 0.708 151 A CB -0.671 18.320 19.000 -0.015 0.000 0.805 151 A HN 0.278 nan 8.150 nan 0.000 0.460 152 L N 1.042 122.265 121.223 -0.000 0.000 2.360 152 L HA 0.340 4.675 4.340 -0.007 0.000 0.271 152 L C -2.041 174.825 176.870 -0.005 0.000 1.057 152 L CA -2.414 52.430 54.840 0.007 0.000 0.803 152 L CB 1.056 43.138 42.059 0.037 0.000 1.207 152 L HN 0.065 nan 8.230 nan 0.000 0.445 153 P HA 0.108 nan 4.420 nan 0.000 0.269 153 P C -2.525 174.664 177.300 -0.184 0.000 1.209 153 P CA -0.833 62.184 63.100 -0.139 0.000 0.776 153 P CB -0.173 31.470 31.700 -0.095 0.000 0.876 154 P HA 0.101 nan 4.420 nan 0.000 0.296 154 P C -0.438 176.775 177.300 -0.145 0.000 1.295 154 P CA -0.259 62.585 63.100 -0.426 0.000 0.754 154 P CB 0.256 31.571 31.700 -0.641 0.000 1.311 155 A N -0.098 122.678 122.820 -0.073 0.000 2.363 155 A HA 0.443 4.759 4.320 -0.007 0.000 0.270 155 A C -2.155 175.410 177.584 -0.032 0.000 1.121 155 A CA -1.472 50.553 52.037 -0.020 0.000 0.800 155 A CB -1.332 17.677 19.000 0.016 0.000 1.052 155 A HN 0.338 nan 8.150 nan 0.000 0.493 156 P HA 0.187 nan 4.420 nan 0.000 0.260 156 P C 1.133 178.426 177.300 -0.010 0.000 1.172 156 P CA 2.136 65.225 63.100 -0.017 0.000 0.760 156 P CB 0.555 32.253 31.700 -0.004 0.000 0.773 157 G N 2.342 111.134 108.800 -0.013 0.000 2.284 157 G HA2 -0.186 3.770 3.960 -0.007 0.000 0.230 157 G HA3 -0.186 3.770 3.960 -0.007 0.000 0.230 157 G C 0.053 174.953 174.900 0.001 0.000 1.021 157 G CA -0.286 44.814 45.100 -0.000 0.000 0.619 157 G HN 0.504 nan 8.290 nan 0.000 0.510 158 D N 2.873 123.266 120.400 -0.011 0.000 2.339 158 D HA 0.492 5.128 4.640 -0.007 0.000 0.245 158 D C -1.561 174.720 176.300 -0.032 0.000 1.115 158 D CA -0.709 53.286 54.000 -0.008 0.000 0.917 158 D CB 1.146 41.942 40.800 -0.007 0.000 1.192 158 D HN 0.290 nan 8.370 nan 0.000 0.428 159 P HA 0.201 nan 4.420 nan 0.000 0.274 159 P C -2.566 174.704 177.300 -0.050 0.000 1.237 159 P CA -1.089 62.008 63.100 -0.006 0.000 0.793 159 P CB -0.043 31.680 31.700 0.039 0.000 0.977 160 P HA 0.040 nan 4.420 nan 0.000 0.270 160 P C -0.431 176.894 177.300 0.042 0.000 1.223 160 P CA 0.154 63.197 63.100 -0.095 0.000 0.785 160 P CB 0.304 31.983 31.700 -0.036 0.000 0.923 161 Y N -0.425 119.942 120.300 0.111 0.000 2.442 161 Y HA 0.171 4.716 4.550 -0.007 0.000 0.330 161 Y C 2.091 178.156 175.900 0.275 0.000 1.129 161 Y CA -0.411 57.825 58.100 0.225 0.000 1.365 161 Y CB 0.389 39.086 38.460 0.395 0.000 1.233 161 Y HN 0.474 nan 8.280 nan 0.000 0.529 162 G N 2.322 111.355 108.800 0.389 0.000 2.603 162 G HA2 0.070 4.026 3.960 -0.007 0.000 0.214 162 G HA3 0.070 4.026 3.960 -0.007 0.000 0.214 162 G C -0.173 174.883 174.900 0.261 0.000 1.140 162 G CA 0.130 45.394 45.100 0.274 0.000 0.800 162 G HN 0.741 nan 8.290 nan 0.000 0.533 163 E N -1.110 119.206 120.200 0.192 0.000 2.416 163 E HA 0.280 4.626 4.350 -0.007 0.000 0.280 163 E C 0.704 176.928 176.600 -0.626 0.000 1.055 163 E CA -0.839 55.459 56.400 -0.171 0.000 0.825 163 E CB 0.581 30.244 29.700 -0.061 0.000 1.312 163 E HN 0.030 nan 8.360 nan 0.000 0.452 164 L N -0.576 119.925 121.223 -1.204 0.000 2.189 164 L HA -0.126 4.210 4.340 -0.007 0.000 0.214 164 L C 2.052 178.651 176.870 -0.451 0.000 1.097 164 L CA 1.594 55.793 54.840 -1.069 0.000 0.764 164 L CB -1.302 40.343 42.059 -0.690 0.000 0.900 164 L HN 0.730 nan 8.230 nan 0.000 0.436 165 Y N 1.333 121.394 120.300 -0.398 0.000 2.274 165 Y HA -0.197 4.349 4.550 -0.007 0.000 0.290 165 Y C 2.097 177.837 175.900 -0.267 0.000 1.145 165 Y CA 1.689 59.574 58.100 -0.358 0.000 1.203 165 Y CB -0.469 37.880 38.460 -0.185 0.000 0.984 165 Y HN 0.315 nan 8.280 nan 0.000 0.533 166 D N -0.103 120.169 120.400 -0.213 0.000 2.263 166 D HA -0.140 4.495 4.640 -0.007 0.000 0.208 166 D C 2.196 178.260 176.300 -0.394 0.000 0.971 166 D CA 1.163 55.048 54.000 -0.191 0.000 0.867 166 D CB -0.360 40.490 40.800 0.084 0.000 0.929 166 D HN 0.493 nan 8.370 nan 0.000 0.492 167 A N 0.317 122.762 122.820 -0.625 0.000 1.969 167 A HA -0.064 4.251 4.320 -0.007 0.000 0.218 167 A C 2.309 179.662 177.584 -0.385 0.000 1.169 167 A CA 0.672 52.286 52.037 -0.705 0.000 0.635 167 A CB -0.432 18.234 19.000 -0.557 0.000 0.810 167 A HN 0.194 nan 8.150 nan 0.000 0.445 168 L N -0.929 120.043 121.223 -0.418 0.000 2.127 168 L HA -0.041 4.295 4.340 -0.007 0.000 0.203 168 L C 2.500 179.225 176.870 -0.242 0.000 1.080 168 L CA 0.579 55.221 54.840 -0.329 0.000 0.768 168 L CB -0.500 41.300 42.059 -0.432 0.000 0.924 168 L HN 0.333 nan 8.230 nan 0.000 0.444 169 L N -0.016 120.986 121.223 -0.368 0.000 2.012 169 L HA -0.287 4.049 4.340 -0.007 0.000 0.210 169 L C 2.212 179.064 176.870 -0.029 0.000 1.073 169 L CA 1.701 56.441 54.840 -0.168 0.000 0.748 169 L CB -0.571 41.364 42.059 -0.208 0.000 0.891 169 L HN 0.312 nan 8.230 nan 0.000 0.431 170 D N -0.099 120.272 120.400 -0.049 0.000 2.172 170 D HA -0.188 4.447 4.640 -0.007 0.000 0.196 170 D C 2.079 178.367 176.300 -0.020 0.000 0.999 170 D CA 1.394 55.415 54.000 0.034 0.000 0.856 170 D CB -0.071 40.812 40.800 0.138 0.000 0.934 170 D HN 0.298 nan 8.370 nan 0.000 0.453 171 G N -1.633 107.081 108.800 -0.143 0.000 2.432 171 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.219 171 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.219 171 G C 1.059 175.753 174.900 -0.344 0.000 1.135 171 G CA 0.851 45.776 45.100 -0.291 0.000 0.767 171 G HN 0.390 nan 8.290 nan 0.000 0.550 172 Y N -0.851 119.454 120.300 0.009 0.000 2.522 172 Y HA 0.352 4.898 4.550 -0.007 0.000 0.277 172 Y C 0.921 176.816 175.900 -0.008 0.000 1.104 172 Y CA 0.154 58.247 58.100 -0.013 0.000 1.260 172 Y CB 0.825 39.243 38.460 -0.071 0.000 1.151 172 Y HN 0.074 nan 8.280 nan 0.000 0.539 173 E N 0.854 121.146 120.200 0.153 0.000 2.593 173 E HA 0.327 4.673 4.350 -0.007 0.000 0.232 173 E C -2.889 173.783 176.600 0.119 0.000 1.026 173 E CA -3.083 53.400 56.400 0.138 0.000 0.772 173 E CB 0.669 30.452 29.700 0.139 0.000 1.310 173 E HN -0.126 nan 8.360 nan 0.000 0.413 174 P HA 0.044 nan 4.420 nan 0.000 0.255 174 P C 0.729 178.093 177.300 0.106 0.000 1.161 174 P CA 1.500 64.656 63.100 0.093 0.000 0.768 174 P CB 0.666 32.414 31.700 0.080 0.000 0.746 175 G N 2.276 111.142 108.800 0.111 0.000 2.241 175 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.244 175 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.244 175 G C 0.186 175.162 174.900 0.128 0.000 0.998 175 G CA 0.057 45.223 45.100 0.111 0.000 0.621 175 G HN 0.563 nan 8.290 nan 0.000 0.519 176 M N 1.989 121.671 119.600 0.135 0.000 2.238 176 M HA 0.633 5.109 4.480 -0.007 0.000 0.347 176 M C 0.439 176.825 176.300 0.143 0.000 1.173 176 M CA -0.232 55.153 55.300 0.142 0.000 1.147 176 M CB 0.303 32.990 32.600 0.145 0.000 1.547 176 M HN 0.238 nan 8.290 nan 0.000 0.455 177 R N 3.394 123.984 120.500 0.151 0.000 2.744 177 R HA 0.594 4.929 4.340 -0.007 0.000 0.279 177 R C 0.438 176.839 176.300 0.168 0.000 0.977 177 R CA -0.072 56.125 56.100 0.161 0.000 0.906 177 R CB 0.914 31.314 30.300 0.167 0.000 1.197 177 R HN 0.882 nan 8.270 nan 0.000 0.463 178 A N 2.177 125.109 122.820 0.186 0.000 1.940 178 A HA -0.238 4.078 4.320 -0.007 0.000 0.219 178 A C 1.839 179.516 177.584 0.155 0.000 1.176 178 A CA 1.880 54.037 52.037 0.199 0.000 0.631 178 A CB -0.384 18.750 19.000 0.224 0.000 0.814 178 A HN 0.749 nan 8.150 nan 0.000 0.446 179 R N -0.521 120.063 120.500 0.140 0.000 2.285 179 R HA -0.001 4.335 4.340 -0.007 0.000 0.213 179 R C 1.720 178.091 176.300 0.119 0.000 1.068 179 R CA 1.482 57.653 56.100 0.117 0.000 1.004 179 R CB -0.269 30.095 30.300 0.107 0.000 0.873 179 R HN 0.666 nan 8.270 nan 0.000 0.467 180 E N 0.919 121.199 120.200 0.134 0.000 2.201 180 E HA 0.054 4.400 4.350 -0.007 0.000 0.193 180 E C 1.929 178.623 176.600 0.157 0.000 0.957 180 E CA -0.009 56.470 56.400 0.132 0.000 0.858 180 E CB 0.207 29.985 29.700 0.131 0.000 0.816 180 E HN 0.324 nan 8.360 nan 0.000 0.475 181 L N 0.968 122.306 121.223 0.193 0.000 1.976 181 L HA -0.196 4.140 4.340 -0.007 0.000 0.209 181 L C 2.573 179.635 176.870 0.320 0.000 1.071 181 L CA 1.017 56.024 54.840 0.280 0.000 0.746 181 L CB -0.499 41.737 42.059 0.295 0.000 0.890 181 L HN 0.260 nan 8.230 nan 0.000 0.432 182 L N -0.013 121.336 121.223 0.210 0.000 2.034 182 L HA -0.226 4.110 4.340 -0.007 0.000 0.217 182 L C -0.159 176.819 176.870 0.179 0.000 1.077 182 L CA 1.721 56.660 54.840 0.166 0.000 0.769 182 L CB -2.221 39.895 42.059 0.095 0.000 0.890 182 L HN 0.324 nan 8.230 nan 0.000 0.435 183 P HA -0.141 nan 4.420 nan 0.000 0.220 183 P C 1.976 179.345 177.300 0.114 0.000 1.152 183 P CA 1.293 64.462 63.100 0.115 0.000 0.812 183 P CB 0.136 31.891 31.700 0.091 0.000 0.792 184 L N -1.775 119.524 121.223 0.126 0.000 2.027 184 L HA -0.120 4.215 4.340 -0.007 0.000 0.206 184 L C 2.693 179.571 176.870 0.015 0.000 1.074 184 L CA 1.474 56.343 54.840 0.047 0.000 0.745 184 L CB -0.864 41.193 42.059 -0.002 0.000 0.898 184 L HN -0.151 nan 8.230 nan 0.000 0.433 185 F N -0.267 119.697 119.950 0.022 0.000 2.234 185 F HA -0.182 4.340 4.527 -0.007 0.000 0.299 185 F C 2.520 178.323 175.800 0.006 0.000 1.087 185 F CA 1.082 59.085 58.000 0.006 0.000 1.340 185 F CB -0.536 38.458 39.000 -0.010 0.000 1.031 185 F HN 0.027 nan 8.300 nan 0.000 0.500 186 A N -0.278 122.655 122.820 0.189 0.000 1.877 186 A HA -0.252 4.064 4.320 -0.007 0.000 0.216 186 A C 2.156 179.786 177.584 0.077 0.000 1.186 186 A CA 1.938 54.043 52.037 0.113 0.000 0.620 186 A CB -0.891 18.163 19.000 0.091 0.000 0.822 186 A HN 0.416 nan 8.150 nan 0.000 0.443 187 E N -0.716 119.523 120.200 0.064 0.000 2.031 187 E HA -0.214 4.131 4.350 -0.007 0.000 0.193 187 E C 1.950 178.573 176.600 0.038 0.000 0.994 187 E CA 1.412 57.838 56.400 0.044 0.000 0.800 187 E CB -0.228 29.496 29.700 0.040 0.000 0.752 187 E HN 0.433 nan 8.360 nan 0.000 0.447 188 L N 1.773 123.011 121.223 0.025 0.000 1.989 188 L HA -0.221 4.115 4.340 -0.007 0.000 0.211 188 L C 2.356 179.249 176.870 0.038 0.000 1.071 188 L CA 2.109 56.964 54.840 0.025 0.000 0.749 188 L CB -0.543 41.472 42.059 -0.072 0.000 0.890 188 L HN 0.024 nan 8.230 nan 0.000 0.431 189 K N -0.829 119.602 120.400 0.053 0.000 2.063 189 K HA -0.280 4.035 4.320 -0.007 0.000 0.208 189 K C 2.132 178.749 176.600 0.029 0.000 1.048 189 K CA 1.815 58.130 56.287 0.047 0.000 0.928 189 K CB -0.152 32.390 32.500 0.069 0.000 0.713 189 K HN 0.398 nan 8.250 nan 0.000 0.442 190 E N 0.021 120.239 120.200 0.030 0.000 2.047 190 E HA -0.097 4.248 4.350 -0.007 0.000 0.191 190 E C 1.839 178.439 176.600 0.000 0.000 0.987 190 E CA 1.871 58.280 56.400 0.015 0.000 0.799 190 E CB -0.710 29.001 29.700 0.019 0.000 0.752 190 E HN 0.411 nan 8.360 nan 0.000 0.449 191 G N 0.805 109.607 108.800 0.003 0.000 2.418 191 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.217 191 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.217 191 G C 1.640 176.517 174.900 -0.038 0.000 1.158 191 G CA 0.959 46.050 45.100 -0.014 0.000 0.771 191 G HN 0.318 nan 8.290 nan 0.000 0.545 192 L N -0.102 121.103 121.223 -0.030 0.000 2.093 192 L HA -0.034 4.301 4.340 -0.007 0.000 0.208 192 L C 2.960 179.789 176.870 -0.068 0.000 1.085 192 L CA 0.863 55.669 54.840 -0.057 0.000 0.755 192 L CB -0.280 41.762 42.059 -0.027 0.000 0.904 192 L HN 0.073 nan 8.230 nan 0.000 0.435 193 K N 0.349 120.722 120.400 -0.045 0.000 2.057 193 K HA -0.072 4.243 4.320 -0.007 0.000 0.206 193 K C 2.125 178.691 176.600 -0.056 0.000 1.050 193 K CA 1.429 57.688 56.287 -0.047 0.000 0.935 193 K CB -0.757 31.726 32.500 -0.027 0.000 0.715 193 K HN 0.355 nan 8.250 nan 0.000 0.439 194 G N 1.593 110.364 108.800 -0.047 0.000 2.418 194 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.217 194 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.217 194 G C 1.578 176.439 174.900 -0.064 0.000 1.158 194 G CA 0.571 45.643 45.100 -0.047 0.000 0.771 194 G HN 0.213 nan 8.290 nan 0.000 0.545 195 L N 0.322 121.494 121.223 -0.084 0.000 2.056 195 L HA 0.196 4.531 4.340 -0.007 0.000 0.207 195 L C 2.630 179.411 176.870 -0.149 0.000 1.078 195 L CA 1.197 55.969 54.840 -0.114 0.000 0.749 195 L CB -0.343 41.626 42.059 -0.149 0.000 0.901 195 L HN 0.180 nan 8.230 nan 0.000 0.433 196 L N -0.674 120.458 121.223 -0.151 0.000 2.191 196 L HA -0.189 4.147 4.340 -0.007 0.000 0.212 196 L C 2.073 178.861 176.870 -0.136 0.000 1.103 196 L CA 0.810 55.548 54.840 -0.170 0.000 0.769 196 L CB -0.706 41.269 42.059 -0.141 0.000 0.908 196 L HN 0.308 nan 8.230 nan 0.000 0.438 197 D N 0.267 120.608 120.400 -0.099 0.000 2.084 197 D HA -0.155 4.481 4.640 -0.007 0.000 0.194 197 D C 2.295 178.553 176.300 -0.070 0.000 0.990 197 D CA 1.244 55.201 54.000 -0.073 0.000 0.826 197 D CB -0.056 40.712 40.800 -0.053 0.000 0.971 197 D HN 0.283 nan 8.370 nan 0.000 0.453 198 R N 0.302 120.760 120.500 -0.070 0.000 2.081 198 R HA -0.020 4.316 4.340 -0.007 0.000 0.235 198 R C 2.589 178.849 176.300 -0.066 0.000 1.131 198 R CA 0.821 56.893 56.100 -0.046 0.000 0.960 198 R CB -0.348 29.933 30.300 -0.030 0.000 0.856 198 R HN 0.242 nan 8.270 nan 0.000 0.436 199 I N 0.981 121.446 120.570 -0.175 0.000 2.163 199 I HA -0.263 3.903 4.170 -0.007 0.000 0.240 199 I C 2.284 178.254 176.117 -0.245 0.000 1.081 199 I CA 1.333 62.403 61.300 -0.384 0.000 1.353 199 I CB -0.322 37.261 38.000 -0.694 0.000 1.054 199 I HN 0.105 nan 8.210 nan 0.000 0.407 200 L N 0.468 121.585 121.223 -0.178 0.000 2.131 200 L HA -0.135 4.201 4.340 -0.007 0.000 0.210 200 L C 2.297 179.146 176.870 -0.035 0.000 1.092 200 L CA 1.416 56.198 54.840 -0.096 0.000 0.759 200 L CB -0.870 41.137 42.059 -0.087 0.000 0.903 200 L HN 0.340 nan 8.230 nan 0.000 0.435 201 G N -1.378 107.405 108.800 -0.028 0.000 3.088 201 G HA2 -0.037 3.918 3.960 -0.007 0.000 0.212 201 G HA3 -0.037 3.918 3.960 -0.007 0.000 0.212 201 G C 0.597 175.517 174.900 0.034 0.000 1.173 201 G CA -0.046 45.054 45.100 0.001 0.000 0.779 201 G HN 0.200 nan 8.290 nan 0.000 0.540 202 S N -0.646 115.095 115.700 0.068 0.000 2.584 202 S HA 0.472 4.937 4.470 -0.007 0.000 0.273 202 S C 1.694 176.376 174.600 0.138 0.000 1.311 202 S CA 0.129 58.411 58.200 0.136 0.000 1.034 202 S CB 1.394 64.764 63.200 0.284 0.000 0.939 202 S HN 0.164 nan 8.310 nan 0.000 0.513 203 G N 3.454 112.322 108.800 0.113 0.000 2.551 203 G HA2 0.069 4.025 3.960 -0.007 0.000 0.216 203 G HA3 0.069 4.025 3.960 -0.007 0.000 0.216 203 G C 0.222 175.193 174.900 0.118 0.000 1.137 203 G CA 0.032 45.188 45.100 0.092 0.000 0.798 203 G HN 0.644 nan 8.290 nan 0.000 0.536 204 K N 1.003 121.496 120.400 0.156 0.000 2.350 204 K HA 0.403 4.718 4.320 -0.007 0.000 0.279 204 K C -0.260 176.495 176.600 0.258 0.000 1.027 204 K CA 0.234 56.630 56.287 0.181 0.000 0.969 204 K CB 0.745 33.310 32.500 0.109 0.000 0.954 204 K HN 0.069 nan 8.250 nan 0.000 0.474 205 R N 3.336 123.944 120.500 0.180 0.000 2.515 205 R HA 0.271 4.607 4.340 -0.007 0.000 0.291 205 R C -2.526 173.604 176.300 -0.283 0.000 1.046 205 R CA -1.870 54.249 56.100 0.033 0.000 0.914 205 R CB 1.752 32.072 30.300 0.033 0.000 1.191 205 R HN 0.551 nan 8.270 nan 0.000 0.435 206 P HA 0.004 nan 4.420 nan 0.000 0.272 206 P C -0.684 176.328 177.300 -0.480 0.000 1.223 206 P CA -0.150 62.204 63.100 -1.243 0.000 0.784 206 P CB 0.810 31.604 31.700 -1.511 0.000 0.923 207 D N 1.174 121.370 120.400 -0.340 0.000 2.564 207 D HA 0.059 4.695 4.640 -0.007 0.000 0.226 207 D C 1.313 177.551 176.300 -0.103 0.000 1.149 207 D CA -0.267 53.645 54.000 -0.147 0.000 0.994 207 D CB -0.272 40.485 40.800 -0.072 0.000 1.029 207 D HN 0.248 nan 8.370 nan 0.000 0.517 208 T N -1.278 113.228 114.554 -0.081 0.000 2.977 208 T HA -0.181 4.164 4.350 -0.007 0.000 0.271 208 T C 1.912 176.701 174.700 0.149 0.000 1.105 208 T CA 1.055 63.162 62.100 0.012 0.000 1.116 208 T CB -0.133 68.775 68.868 0.068 0.000 0.878 208 T HN 0.168 nan 8.240 nan 0.000 0.509 209 S N 1.184 116.958 115.700 0.124 0.000 2.402 209 S HA -0.085 4.381 4.470 -0.007 0.000 0.233 209 S C 1.875 176.584 174.600 0.183 0.000 1.030 209 S CA 1.090 59.392 58.200 0.169 0.000 1.003 209 S CB -0.730 62.519 63.200 0.082 0.000 0.813 209 S HN 0.674 nan 8.310 nan 0.000 0.477 210 I N 1.076 121.723 120.570 0.128 0.000 2.361 210 I HA -0.145 4.020 4.170 -0.007 0.000 0.251 210 I C 1.806 178.071 176.117 0.247 0.000 1.133 210 I CA 0.999 62.395 61.300 0.160 0.000 1.413 210 I CB -0.307 37.772 38.000 0.131 0.000 1.073 210 I HN 0.307 nan 8.210 nan 0.000 0.424 211 L N -0.164 121.145 121.223 0.143 0.000 2.552 211 L HA -0.078 4.258 4.340 -0.007 0.000 0.227 211 L C 1.585 178.540 176.870 0.142 0.000 1.146 211 L CA 0.610 55.509 54.840 0.099 0.000 0.858 211 L CB -0.571 41.470 42.059 -0.031 0.000 0.969 211 L HN 0.390 nan 8.230 nan 0.000 0.451 212 H N -0.402 118.897 119.070 0.382 0.000 2.542 212 H HA 0.276 4.828 4.556 -0.007 0.000 0.283 212 H C 0.642 176.122 175.328 0.254 0.000 1.059 212 H CA -0.186 56.053 56.048 0.318 0.000 1.162 212 H CB 0.486 30.331 29.762 0.138 0.000 1.539 212 H HN 0.301 nan 8.280 nan 0.000 0.543 213 R N 1.087 121.776 120.500 0.315 0.000 2.668 213 R HA 0.214 4.550 4.340 -0.007 0.000 0.268 213 R C -2.386 173.890 176.300 -0.040 0.000 1.232 213 R CA -1.536 54.610 56.100 0.076 0.000 1.166 213 R CB -0.368 29.895 30.300 -0.061 0.000 1.179 213 R HN 0.002 nan 8.270 nan 0.000 0.606 214 P HA 0.060 nan 4.420 nan 0.000 0.276 214 P C -1.361 175.711 177.300 -0.380 0.000 1.235 214 P CA 0.324 63.352 63.100 -0.121 0.000 0.772 214 P CB 0.344 32.012 31.700 -0.055 0.000 0.871 215 Y N 3.726 124.126 120.300 0.167 0.000 2.609 215 Y HA 0.282 4.828 4.550 -0.007 0.000 0.350 215 Y C -2.184 173.860 175.900 0.240 0.000 1.050 215 Y CA -2.517 55.703 58.100 0.200 0.000 1.290 215 Y CB 0.949 39.428 38.460 0.031 0.000 1.094 215 Y HN 0.330 nan 8.280 nan 0.000 0.583 216 P HA -0.115 nan 4.420 nan 0.000 0.259 216 P C 1.026 178.455 177.300 0.216 0.000 1.155 216 P CA 0.570 63.800 63.100 0.217 0.000 0.759 216 P CB 0.955 32.749 31.700 0.156 0.000 0.753 217 V N 3.895 123.869 119.914 0.101 0.000 2.392 217 V HA -0.274 3.841 4.120 -0.007 0.000 0.249 217 V C 2.152 178.152 176.094 -0.156 0.000 1.059 217 V CA 2.477 64.748 62.300 -0.048 0.000 1.051 217 V CB -1.174 30.586 31.823 -0.105 0.000 0.658 217 V HN 0.633 nan 8.190 nan 0.000 0.455 218 E N 1.845 122.003 120.200 -0.071 0.000 2.204 218 E HA -0.110 4.236 4.350 -0.007 0.000 0.194 218 E C 1.906 178.495 176.600 -0.018 0.000 0.989 218 E CA 1.617 57.972 56.400 -0.075 0.000 0.824 218 E CB -0.697 28.980 29.700 -0.037 0.000 0.756 218 E HN 0.480 nan 8.360 nan 0.000 0.477 219 A N 0.816 123.668 122.820 0.054 0.000 1.898 219 A HA -0.132 4.184 4.320 -0.007 0.000 0.214 219 A C 2.213 179.943 177.584 0.243 0.000 1.183 219 A CA 1.278 53.354 52.037 0.066 0.000 0.622 219 A CB -0.464 18.538 19.000 0.003 0.000 0.824 219 A HN 0.271 nan 8.150 nan 0.000 0.444 220 Q N -0.749 119.281 119.800 0.383 0.000 2.096 220 Q HA -0.217 4.119 4.340 -0.007 0.000 0.204 220 Q C 2.352 178.555 176.000 0.339 0.000 0.982 220 Q CA 1.695 57.779 55.803 0.468 0.000 0.850 220 Q CB -0.233 28.698 28.738 0.322 0.000 0.901 220 Q HN 0.713 nan 8.270 nan 0.000 0.422 221 R N 0.962 121.494 120.500 0.054 0.000 2.081 221 R HA -0.139 4.196 4.340 -0.007 0.000 0.235 221 R C 2.136 178.517 176.300 0.135 0.000 1.131 221 R CA 1.368 57.512 56.100 0.073 0.000 0.960 221 R CB 0.019 30.241 30.300 -0.130 0.000 0.856 221 R HN 0.132 nan 8.270 nan 0.000 0.436 222 R N -0.654 119.914 120.500 0.114 0.000 2.075 222 R HA -0.139 4.197 4.340 -0.007 0.000 0.232 222 R C 2.239 178.639 176.300 0.167 0.000 1.126 222 R CA 1.570 57.733 56.100 0.106 0.000 0.963 222 R CB -0.486 29.854 30.300 0.065 0.000 0.858 222 R HN 0.222 nan 8.270 nan 0.000 0.435 223 F N 1.589 121.587 119.950 0.080 0.000 2.102 223 F HA -0.147 4.376 4.527 -0.007 0.000 0.298 223 F C 2.297 178.136 175.800 0.065 0.000 1.105 223 F CA 1.212 59.279 58.000 0.111 0.000 1.239 223 F CB -0.573 38.610 39.000 0.305 0.000 0.991 223 F HN -0.012 nan 8.300 nan 0.000 0.474 224 A N 0.586 123.473 122.820 0.111 0.000 1.883 224 A HA -0.188 4.127 4.320 -0.007 0.000 0.217 224 A C 2.353 179.877 177.584 -0.101 0.000 1.186 224 A CA 1.959 53.966 52.037 -0.050 0.000 0.624 224 A CB -1.297 17.756 19.000 0.088 0.000 0.822 224 A HN 0.481 nan 8.150 nan 0.000 0.444 225 L N -0.907 120.309 121.223 -0.010 0.000 2.079 225 L HA -0.229 4.107 4.340 -0.007 0.000 0.210 225 L C 2.621 179.452 176.870 -0.065 0.000 1.081 225 L CA 1.700 56.535 54.840 -0.008 0.000 0.752 225 L CB -0.529 41.550 42.059 0.033 0.000 0.896 225 L HN 0.502 nan 8.230 nan 0.000 0.433 226 E N -0.044 120.088 120.200 -0.113 0.000 2.072 226 E HA -0.179 4.167 4.350 -0.007 0.000 0.191 226 E C 2.352 178.784 176.600 -0.279 0.000 0.985 226 E CA 0.913 57.227 56.400 -0.142 0.000 0.801 226 E CB -0.033 29.602 29.700 -0.108 0.000 0.750 226 E HN 0.456 nan 8.360 nan 0.000 0.452 227 L N 0.719 121.634 121.223 -0.513 0.000 2.093 227 L HA -0.181 4.154 4.340 -0.007 0.000 0.208 227 L C 2.460 179.110 176.870 -0.366 0.000 1.085 227 L CA 0.729 55.163 54.840 -0.676 0.000 0.755 227 L CB -0.430 41.164 42.059 -0.775 0.000 0.904 227 L HN 0.202 nan 8.230 nan 0.000 0.435 228 L N -0.148 120.936 121.223 -0.233 0.000 1.989 228 L HA -0.239 4.096 4.340 -0.007 0.000 0.211 228 L C 2.935 179.779 176.870 -0.043 0.000 1.071 228 L CA 1.973 56.749 54.840 -0.105 0.000 0.749 228 L CB -0.641 41.435 42.059 0.028 0.000 0.890 228 L HN 0.418 nan 8.230 nan 0.000 0.431 229 S N -0.236 115.444 115.700 -0.033 0.000 2.383 229 S HA -0.113 4.353 4.470 -0.007 0.000 0.227 229 S C 2.141 176.743 174.600 0.004 0.000 1.026 229 S CA 0.738 58.929 58.200 -0.014 0.000 0.981 229 S CB -0.449 62.746 63.200 -0.008 0.000 0.818 229 S HN 0.363 nan 8.310 nan 0.000 0.472 230 A N 0.901 123.719 122.820 -0.003 0.000 1.908 230 A HA -0.085 4.231 4.320 -0.007 0.000 0.218 230 A C 2.406 180.056 177.584 0.110 0.000 1.181 230 A CA 1.596 53.705 52.037 0.120 0.000 0.627 230 A CB -1.464 17.664 19.000 0.213 0.000 0.818 230 A HN 0.706 nan 8.150 nan 0.000 0.445 231 C N -2.093 117.121 119.300 -0.142 0.000 2.468 231 C HA 0.401 4.856 4.460 -0.007 0.000 0.277 231 C C 2.046 176.936 174.990 -0.167 0.000 1.400 231 C CA 0.625 59.470 59.018 -0.288 0.000 1.770 231 C CB -0.695 26.735 27.740 -0.517 0.000 1.905 231 C HN 1.079 nan 8.230 nan 0.000 0.519 232 G N -1.541 107.205 108.800 -0.090 0.000 2.183 232 G HA2 -0.194 3.761 3.960 -0.007 0.000 0.168 232 G HA3 -0.194 3.761 3.960 -0.007 0.000 0.168 232 G C -0.081 174.785 174.900 -0.056 0.000 1.008 232 G CA -0.133 44.937 45.100 -0.050 0.000 0.677 232 G HN 0.421 nan 8.290 nan 0.000 0.498 233 Y N 2.564 122.738 120.300 -0.211 0.000 2.402 233 Y HA 0.517 5.063 4.550 -0.006 0.000 0.333 233 Y C 0.119 175.953 175.900 -0.109 0.000 1.076 233 Y CA -1.084 56.909 58.100 -0.177 0.000 1.299 233 Y CB 1.017 39.359 38.460 -0.196 0.000 1.197 233 Y HN 0.104 nan 8.280 nan 0.000 0.517 234 D N 6.503 126.610 120.400 -0.488 0.000 2.374 234 D HA 0.052 4.688 4.640 -0.007 0.000 0.240 234 D C 0.583 176.490 176.300 -0.654 0.000 1.229 234 D CA 0.250 53.989 54.000 -0.435 0.000 0.895 234 D CB 0.417 41.057 40.800 -0.266 0.000 1.046 234 D HN 0.851 nan 8.370 nan 0.000 0.498 235 L N 3.023 123.970 121.223 -0.459 0.000 2.551 235 L HA -0.034 4.302 4.340 -0.007 0.000 0.228 235 L C 1.818 178.549 176.870 -0.232 0.000 1.153 235 L CA 0.518 55.146 54.840 -0.355 0.000 0.851 235 L CB 0.071 42.032 42.059 -0.163 0.000 0.959 235 L HN 0.352 nan 8.230 nan 0.000 0.451 236 E N 0.117 120.191 120.200 -0.209 0.000 2.371 236 E HA 0.035 4.380 4.350 -0.007 0.000 0.194 236 E C 1.340 177.842 176.600 -0.162 0.000 1.012 236 E CA 0.693 57.004 56.400 -0.148 0.000 0.860 236 E CB 0.348 29.979 29.700 -0.116 0.000 0.811 236 E HN 0.356 nan 8.360 nan 0.000 0.502 237 A N 0.491 123.178 122.820 -0.222 0.000 2.631 237 A HA 0.579 4.895 4.320 -0.007 0.000 0.294 237 A C 0.556 178.009 177.584 -0.218 0.000 1.156 237 A CA 0.285 52.203 52.037 -0.198 0.000 0.963 237 A CB 0.484 19.381 19.000 -0.172 0.000 1.202 237 A HN 0.155 nan 8.150 nan 0.000 0.523 238 G N -0.025 108.633 108.800 -0.236 0.000 2.489 238 G HA2 0.636 4.591 3.960 -0.007 0.000 0.305 238 G HA3 0.636 4.591 3.960 -0.007 0.000 0.305 238 G C -1.238 173.633 174.900 -0.049 0.000 1.311 238 G CA -0.221 44.804 45.100 -0.125 0.000 0.813 238 G HN 0.960 nan 8.290 nan 0.000 0.480 239 R N -1.467 119.104 120.500 0.119 0.000 2.728 239 R HA 0.718 5.054 4.340 -0.007 0.000 0.274 239 R C -2.031 174.386 176.300 0.196 0.000 1.032 239 R CA -1.017 55.161 56.100 0.130 0.000 0.866 239 R CB 1.292 31.634 30.300 0.069 0.000 1.263 239 R HN 0.710 nan 8.270 nan 0.000 0.475 240 L N 1.842 123.167 121.223 0.170 0.000 2.356 240 L HA 0.615 4.950 4.340 -0.007 0.000 0.277 240 L C -1.439 175.525 176.870 0.157 0.000 0.996 240 L CA -0.506 54.414 54.840 0.132 0.000 0.822 240 L CB 1.789 43.914 42.059 0.109 0.000 1.256 240 L HN 0.828 nan 8.230 nan 0.000 0.413 241 D N 5.374 125.861 120.400 0.145 0.000 2.581 241 D HA 0.484 5.119 4.640 -0.007 0.000 0.232 241 D C -2.716 173.647 176.300 0.105 0.000 1.143 241 D CA -1.028 53.062 54.000 0.149 0.000 0.881 241 D CB 2.870 43.773 40.800 0.172 0.000 1.500 241 D HN 0.302 nan 8.370 nan 0.000 0.458 242 P HA 0.228 nan 4.420 nan 0.000 0.282 242 P C -0.520 176.799 177.300 0.032 0.000 1.249 242 P CA -0.098 63.083 63.100 0.135 0.000 0.806 242 P CB 1.705 33.541 31.700 0.226 0.000 0.984 243 T N -0.189 114.366 114.554 0.002 0.000 2.792 243 T HA 0.498 4.844 4.350 -0.007 0.000 0.303 243 T C 1.022 175.693 174.700 -0.048 0.000 1.310 243 T CA 0.121 62.227 62.100 0.010 0.000 1.007 243 T CB 0.897 69.841 68.868 0.127 0.000 1.335 243 T HN 0.221 nan 8.240 nan 0.000 0.504 244 A N 1.259 124.021 122.820 -0.097 0.000 1.902 244 A HA 0.091 4.407 4.320 -0.007 0.000 0.217 244 A C 0.636 177.956 177.584 -0.440 0.000 1.181 244 A CA 1.278 53.132 52.037 -0.304 0.000 0.623 244 A CB -0.450 18.316 19.000 -0.391 0.000 0.818 244 A HN 0.786 nan 8.150 nan 0.000 0.443 245 H N -0.727 118.408 119.070 0.109 0.000 2.906 245 H HA 0.309 4.861 4.556 -0.007 0.000 0.324 245 H C -2.879 172.587 175.328 0.230 0.000 0.973 245 H CA -2.395 53.739 56.048 0.143 0.000 1.321 245 H CB 0.837 30.677 29.762 0.131 0.000 1.535 245 H HN 0.226 nan 8.280 nan 0.000 0.518 246 P HA -0.011 nan 4.420 nan 0.000 0.264 246 P C -0.498 177.023 177.300 0.368 0.000 1.183 246 P CA 0.485 63.717 63.100 0.220 0.000 0.763 246 P CB 0.346 32.108 31.700 0.104 0.000 0.807 247 F N -0.885 119.145 119.950 0.135 0.000 2.711 247 F HA 0.694 5.217 4.527 -0.007 0.000 0.313 247 F C -1.334 174.550 175.800 0.140 0.000 1.141 247 F CA -1.226 56.859 58.000 0.142 0.000 0.941 247 F CB 1.692 40.758 39.000 0.110 0.000 1.349 247 F HN 0.217 nan 8.300 nan 0.000 0.464 248 E N 1.830 122.097 120.200 0.111 0.000 2.248 248 E HA 0.621 4.967 4.350 -0.007 0.000 0.267 248 E C -2.202 174.511 176.600 0.188 0.000 0.877 248 E CA -0.689 55.724 56.400 0.021 0.000 0.759 248 E CB 2.545 32.301 29.700 0.095 0.000 1.182 248 E HN 0.794 nan 8.360 nan 0.000 0.418 249 I N 2.605 123.285 120.570 0.183 0.000 2.607 249 I HA 0.492 4.657 4.170 -0.007 0.000 0.290 249 I C -1.510 174.687 176.117 0.133 0.000 1.129 249 I CA -0.387 61.057 61.300 0.241 0.000 1.042 249 I CB 1.804 40.081 38.000 0.461 0.000 1.242 249 I HN 0.547 nan 8.210 nan 0.000 0.421 250 A N 7.463 130.352 122.820 0.115 0.000 2.252 250 A HA 0.521 4.837 4.320 -0.007 0.000 0.309 250 A C 0.654 178.299 177.584 0.102 0.000 1.285 250 A CA -0.442 51.653 52.037 0.096 0.000 0.900 250 A CB 0.098 19.171 19.000 0.123 0.000 1.157 250 A HN 0.674 nan 8.150 nan 0.000 0.536 251 I N 1.676 122.259 120.570 0.021 0.000 2.480 251 I HA 0.181 4.347 4.170 -0.007 0.000 0.251 251 I C 1.333 177.420 176.117 -0.050 0.000 1.124 251 I CA 1.590 62.888 61.300 -0.002 0.000 1.444 251 I CB -1.456 36.485 38.000 -0.098 0.000 1.098 251 I HN 0.763 nan 8.210 nan 0.000 0.428 252 G N -0.043 108.665 108.800 -0.153 0.000 2.317 252 G HA2 0.272 4.227 3.960 -0.007 0.000 0.293 252 G HA3 0.272 4.227 3.960 -0.007 0.000 0.293 252 G C -3.095 171.565 174.900 -0.400 0.000 1.287 252 G CA -0.765 44.023 45.100 -0.520 0.000 0.850 252 G HN -0.239 nan 8.290 nan 0.000 0.515 253 P HA 0.319 nan 4.420 nan 0.000 0.261 253 P C 0.974 178.159 177.300 -0.192 0.000 1.183 253 P CA 2.144 65.094 63.100 -0.250 0.000 0.761 253 P CB 0.732 32.291 31.700 -0.235 0.000 0.785 254 G N 2.035 110.758 108.800 -0.129 0.000 2.155 254 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.257 254 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.257 254 G C -0.053 174.763 174.900 -0.140 0.000 0.983 254 G CA 0.168 45.193 45.100 -0.126 0.000 0.676 254 G HN 0.648 nan 8.290 nan 0.000 0.528 255 D N -0.228 120.089 120.400 -0.139 0.000 2.411 255 D HA 0.451 5.087 4.640 -0.007 0.000 0.239 255 D C -0.641 175.597 176.300 -0.105 0.000 1.307 255 D CA -0.212 53.700 54.000 -0.147 0.000 0.930 255 D CB 0.997 41.690 40.800 -0.179 0.000 1.395 255 D HN 0.266 nan 8.370 nan 0.000 0.536 256 V N 4.235 124.116 119.914 -0.055 0.000 2.443 256 V HA 0.533 4.649 4.120 -0.007 0.000 0.293 256 V C 0.204 176.340 176.094 0.070 0.000 1.021 256 V CA -0.741 61.574 62.300 0.025 0.000 0.848 256 V CB 1.700 33.579 31.823 0.092 0.000 0.998 256 V HN 0.242 nan 8.190 nan 0.000 0.424 257 R N 5.118 125.620 120.500 0.003 0.000 2.668 257 R HA 0.845 5.181 4.340 -0.007 0.000 0.279 257 R C -0.715 175.587 176.300 0.003 0.000 0.976 257 R CA -0.725 55.380 56.100 0.009 0.000 0.978 257 R CB 2.436 32.616 30.300 -0.200 0.000 1.133 257 R HN 0.806 nan 8.270 nan 0.000 0.484 258 I N -2.191 118.368 120.570 -0.018 0.000 2.934 258 I HA 0.703 4.869 4.170 -0.007 0.000 0.306 258 I C -0.531 175.480 176.117 -0.177 0.000 1.110 258 I CA -0.821 60.376 61.300 -0.172 0.000 1.019 258 I CB 2.716 40.572 38.000 -0.240 0.000 1.227 258 I HN 0.703 nan 8.210 nan 0.000 0.434 259 T N -0.306 114.069 114.554 -0.298 0.000 2.864 259 T HA 0.745 5.091 4.350 -0.007 0.000 0.299 259 T C -0.600 173.997 174.700 -0.173 0.000 1.166 259 T CA -0.664 61.302 62.100 -0.223 0.000 1.007 259 T CB 2.003 70.682 68.868 -0.314 0.000 1.219 259 T HN 0.987 nan 8.240 nan 0.000 0.506 260 T N -0.350 114.090 114.554 -0.190 0.000 2.792 260 T HA 0.666 5.012 4.350 -0.007 0.000 0.303 260 T C -1.835 172.665 174.700 -0.334 0.000 1.310 260 T CA -0.790 61.148 62.100 -0.271 0.000 1.007 260 T CB 1.974 70.579 68.868 -0.438 0.000 1.335 260 T HN 0.896 nan 8.240 nan 0.000 0.504 261 R N 1.900 122.219 120.500 -0.301 0.000 2.343 261 R HA 0.604 4.940 4.340 -0.007 0.000 0.320 261 R C -1.846 174.260 176.300 -0.324 0.000 0.956 261 R CA -0.432 55.509 56.100 -0.264 0.000 0.836 261 R CB -0.014 30.192 30.300 -0.156 0.000 1.151 261 R HN 0.600 nan 8.270 nan 0.000 0.450 262 Y N 3.807 123.986 120.300 -0.201 0.000 2.342 262 Y HA 0.402 4.947 4.550 -0.008 0.000 0.334 262 Y C -0.595 175.161 175.900 -0.240 0.000 1.067 262 Y CA -0.428 57.589 58.100 -0.138 0.000 1.128 262 Y CB 1.341 39.766 38.460 -0.057 0.000 1.200 262 Y HN 0.460 nan 8.280 nan 0.000 0.464 263 Y N 1.166 121.613 120.300 0.246 0.000 2.350 263 Y HA 0.156 4.702 4.550 -0.007 0.000 0.338 263 Y C 1.280 177.327 175.900 0.245 0.000 0.961 263 Y CA -0.810 57.433 58.100 0.238 0.000 1.100 263 Y CB 1.710 40.350 38.460 0.300 0.000 1.179 263 Y HN 0.675 nan 8.280 nan 0.000 0.454 264 E N 1.984 122.396 120.200 0.354 0.000 2.160 264 E HA -0.216 4.130 4.350 -0.007 0.000 0.195 264 E C 0.152 176.961 176.600 0.348 0.000 0.991 264 E CA 1.730 58.305 56.400 0.291 0.000 0.810 264 E CB 0.159 29.982 29.700 0.206 0.000 0.742 264 E HN 0.881 nan 8.360 nan 0.000 0.466 265 D N -1.341 119.291 120.400 0.387 0.000 2.670 265 D HA 0.051 4.687 4.640 -0.007 0.000 0.255 265 D C -0.562 176.055 176.300 0.529 0.000 1.286 265 D CA -0.500 53.740 54.000 0.399 0.000 0.830 265 D CB -1.174 39.793 40.800 0.280 0.000 1.065 265 D HN 0.111 nan 8.370 nan 0.000 0.486 266 F N 0.713 120.846 119.950 0.305 0.000 3.287 266 F HA 0.216 4.739 4.527 -0.007 0.000 0.379 266 F C -0.095 175.769 175.800 0.106 0.000 1.268 266 F CA -1.268 56.821 58.000 0.148 0.000 1.220 266 F CB 0.753 39.817 39.000 0.106 0.000 1.687 266 F HN -0.146 nan 8.300 nan 0.000 0.648 267 F N 4.066 123.782 119.950 -0.389 0.000 2.091 267 F HA -0.268 4.254 4.527 -0.007 0.000 0.299 267 F C 1.506 176.951 175.800 -0.591 0.000 1.103 267 F CA 2.354 59.922 58.000 -0.720 0.000 1.228 267 F CB -0.102 38.259 39.000 -1.065 0.000 0.984 267 F HN 0.454 nan 8.300 nan 0.000 0.477 268 N N 0.857 119.103 118.700 -0.755 0.000 2.069 268 N HA -0.208 4.528 4.740 -0.007 0.000 0.191 268 N C 2.041 177.325 175.510 -0.376 0.000 1.031 268 N CA 1.717 54.496 53.050 -0.451 0.000 0.852 268 N CB -1.056 37.115 38.487 -0.526 0.000 1.018 268 N HN 0.447 nan 8.380 nan 0.000 0.423 269 A N 0.511 123.034 122.820 -0.495 0.000 1.852 269 A HA -0.143 4.173 4.320 -0.007 0.000 0.217 269 A C 2.437 179.929 177.584 -0.152 0.000 1.215 269 A CA 2.369 54.369 52.037 -0.062 0.000 0.641 269 A CB -1.549 17.653 19.000 0.337 0.000 0.838 269 A HN 0.382 nan 8.150 nan 0.000 0.450 270 G N -0.509 108.152 108.800 -0.231 0.000 2.446 270 G HA2 -0.140 3.815 3.960 -0.007 0.000 0.217 270 G HA3 -0.140 3.815 3.960 -0.007 0.000 0.217 270 G C 1.394 176.066 174.900 -0.380 0.000 1.168 270 G CA 1.255 46.118 45.100 -0.396 0.000 0.771 270 G HN 0.379 nan 8.290 nan 0.000 0.551 271 I N 0.248 120.529 120.570 -0.482 0.000 2.162 271 I HA 0.030 4.195 4.170 -0.007 0.000 0.238 271 I C 2.600 178.446 176.117 -0.452 0.000 1.076 271 I CA 0.812 61.792 61.300 -0.533 0.000 1.353 271 I CB -1.537 35.901 38.000 -0.936 0.000 1.063 271 I HN 0.127 nan 8.210 nan 0.000 0.408 272 F N 1.180 121.067 119.950 -0.105 0.000 2.407 272 F HA -0.003 4.520 4.527 -0.007 0.000 0.299 272 F C 2.583 178.370 175.800 -0.020 0.000 1.097 272 F CA 0.898 58.887 58.000 -0.019 0.000 1.422 272 F CB -0.901 38.102 39.000 0.006 0.000 1.067 272 F HN 0.088 nan 8.300 nan 0.000 0.539 273 G N -0.437 108.386 108.800 0.038 0.000 2.418 273 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.217 273 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.217 273 G C 1.719 176.618 174.900 -0.002 0.000 1.158 273 G CA 1.429 46.540 45.100 0.018 0.000 0.771 273 G HN 0.250 nan 8.290 nan 0.000 0.545 274 T N 1.470 115.958 114.554 -0.110 0.000 2.708 274 T HA -0.037 4.309 4.350 -0.007 0.000 0.266 274 T C 2.441 177.078 174.700 -0.104 0.000 1.037 274 T CA 0.964 62.980 62.100 -0.139 0.000 1.146 274 T CB -0.238 68.522 68.868 -0.181 0.000 0.865 274 T HN 0.152 nan 8.240 nan 0.000 0.435 275 L N -0.004 121.180 121.223 -0.064 0.000 2.083 275 L HA -0.125 4.210 4.340 -0.007 0.000 0.209 275 L C 2.525 179.426 176.870 0.051 0.000 1.083 275 L CA 1.544 56.364 54.840 -0.033 0.000 0.752 275 L CB -0.618 41.437 42.059 -0.006 0.000 0.899 275 L HN 0.357 nan 8.230 nan 0.000 0.433 276 H N 0.348 119.437 119.070 0.031 0.000 2.270 276 H HA -0.167 4.385 4.556 -0.007 0.000 0.299 276 H C 2.233 177.585 175.328 0.042 0.000 1.077 276 H CA 1.860 57.940 56.048 0.054 0.000 1.294 276 H CB 0.235 30.053 29.762 0.093 0.000 1.371 276 H HN 0.145 nan 8.280 nan 0.000 0.491 277 E N 0.363 120.653 120.200 0.150 0.000 2.110 277 E HA -0.204 4.142 4.350 -0.007 0.000 0.193 277 E C 2.428 178.989 176.600 -0.064 0.000 0.988 277 E CA 1.135 57.599 56.400 0.106 0.000 0.804 277 E CB -0.483 29.237 29.700 0.033 0.000 0.745 277 E HN 0.628 nan 8.360 nan 0.000 0.458 278 M N 0.448 119.926 119.600 -0.203 0.000 2.149 278 M HA -0.119 4.357 4.480 -0.007 0.000 0.261 278 M C 2.087 178.229 176.300 -0.264 0.000 1.064 278 M CA 2.140 57.211 55.300 -0.383 0.000 1.102 278 M CB -0.371 31.974 32.600 -0.424 0.000 1.369 278 M HN 0.108 nan 8.290 nan 0.000 0.408 279 G N -0.323 108.388 108.800 -0.148 0.000 2.446 279 G HA2 -0.264 3.691 3.960 -0.007 0.000 0.217 279 G HA3 -0.264 3.691 3.960 -0.007 0.000 0.217 279 G C 1.256 176.159 174.900 0.004 0.000 1.168 279 G CA 1.066 46.153 45.100 -0.021 0.000 0.771 279 G HN 0.548 nan 8.290 nan 0.000 0.551 280 H N 0.817 119.929 119.070 0.070 0.000 2.353 280 H HA 0.002 4.554 4.556 -0.007 0.000 0.300 280 H C 2.974 178.405 175.328 0.173 0.000 1.090 280 H CA 1.312 57.503 56.048 0.239 0.000 1.327 280 H CB -0.571 29.354 29.762 0.271 0.000 1.383 280 H HN 0.380 nan 8.280 nan 0.000 0.508 281 A N 1.123 124.041 122.820 0.162 0.000 1.908 281 A HA -0.124 4.192 4.320 -0.007 0.000 0.218 281 A C 2.739 180.381 177.584 0.097 0.000 1.181 281 A CA 1.169 53.265 52.037 0.098 0.000 0.627 281 A CB -0.914 18.044 19.000 -0.071 0.000 0.818 281 A HN 0.295 nan 8.150 nan 0.000 0.445 282 L N -1.807 119.425 121.223 0.016 0.000 2.131 282 L HA -0.189 4.147 4.340 -0.007 0.000 0.210 282 L C 2.630 179.496 176.870 -0.007 0.000 1.092 282 L CA 1.429 56.279 54.840 0.016 0.000 0.759 282 L CB -0.601 41.378 42.059 -0.134 0.000 0.903 282 L HN 0.577 nan 8.230 nan 0.000 0.435 283 Y N 1.290 121.385 120.300 -0.342 0.000 2.133 283 Y HA -0.213 4.332 4.550 -0.007 0.000 0.287 283 Y C 2.586 178.216 175.900 -0.451 0.000 1.134 283 Y CA 1.372 58.941 58.100 -0.885 0.000 1.133 283 Y CB -0.320 37.726 38.460 -0.690 0.000 0.987 283 Y HN 0.164 nan 8.280 nan 0.000 0.502 284 E N 0.415 120.534 120.200 -0.135 0.000 2.077 284 E HA -0.234 4.112 4.350 -0.007 0.000 0.193 284 E C 2.061 178.656 176.600 -0.008 0.000 0.989 284 E CA 1.494 57.842 56.400 -0.086 0.000 0.800 284 E CB -0.360 29.369 29.700 0.048 0.000 0.746 284 E HN 0.676 nan 8.360 nan 0.000 0.452 285 Q N -0.588 119.230 119.800 0.030 0.000 2.437 285 Q HA -0.028 4.308 4.340 -0.007 0.000 0.210 285 Q C 1.852 177.890 176.000 0.064 0.000 0.972 285 Q CA 0.940 56.769 55.803 0.043 0.000 0.903 285 Q CB 0.058 28.826 28.738 0.049 0.000 0.967 285 Q HN 0.222 nan 8.270 nan 0.000 0.486 286 G N -0.010 108.841 108.800 0.086 0.000 2.838 286 G HA2 0.124 4.080 3.960 -0.007 0.000 0.210 286 G HA3 0.124 4.080 3.960 -0.007 0.000 0.210 286 G C 0.499 175.503 174.900 0.174 0.000 1.153 286 G CA -0.302 44.916 45.100 0.197 0.000 0.778 286 G HN 0.074 nan 8.290 nan 0.000 0.539 287 L N 2.193 123.476 121.223 0.100 0.000 2.461 287 L HA 0.209 4.545 4.340 -0.007 0.000 0.272 287 L C -1.578 175.358 176.870 0.111 0.000 1.197 287 L CA -1.573 53.326 54.840 0.099 0.000 0.836 287 L CB 0.543 42.621 42.059 0.031 0.000 1.105 287 L HN -0.001 nan 8.230 nan 0.000 0.477 288 P HA 0.014 nan 4.420 nan 0.000 0.264 288 P C -0.263 177.102 177.300 0.109 0.000 1.236 288 P CA 0.042 63.217 63.100 0.126 0.000 0.811 288 P CB 0.514 32.351 31.700 0.228 0.000 0.840 289 K N 2.850 123.291 120.400 0.069 0.000 2.103 289 K HA -0.178 4.138 4.320 -0.007 0.000 0.207 289 K C 1.915 178.545 176.600 0.049 0.000 1.048 289 K CA 1.519 57.851 56.287 0.076 0.000 0.930 289 K CB -0.025 32.489 32.500 0.024 0.000 0.716 289 K HN 0.560 nan 8.250 nan 0.000 0.444 290 E N 0.677 120.828 120.200 -0.082 0.000 2.265 290 E HA -0.212 4.133 4.350 -0.007 0.000 0.196 290 E C 0.770 177.231 176.600 -0.231 0.000 0.996 290 E CA 1.294 57.577 56.400 -0.195 0.000 0.832 290 E CB -0.210 29.278 29.700 -0.353 0.000 0.756 290 E HN 0.515 nan 8.360 nan 0.000 0.491 291 H N -0.974 118.146 119.070 0.082 0.000 2.505 291 H HA 0.115 4.667 4.556 -0.006 0.000 0.286 291 H C -0.443 174.911 175.328 0.043 0.000 1.072 291 H CA -0.678 55.398 56.048 0.047 0.000 1.141 291 H CB -0.788 28.970 29.762 -0.006 0.000 1.550 291 H HN 0.173 nan 8.280 nan 0.000 0.547 292 W N 1.739 123.054 121.300 0.026 0.000 2.257 292 W HA 0.270 4.926 4.660 -0.005 0.000 0.337 292 W C 1.190 177.676 176.519 -0.056 0.000 1.321 292 W CA 2.254 59.582 57.345 -0.028 0.000 1.267 292 W CB 0.481 29.899 29.460 -0.068 0.000 1.187 292 W HN 0.465 nan 8.180 nan 0.000 0.565 293 G N 2.778 110.866 108.800 -1.187 0.000 2.176 293 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.253 293 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.253 293 G C 0.020 174.718 174.900 -0.337 0.000 0.979 293 G CA 0.433 44.933 45.100 -0.999 0.000 0.641 293 G HN 1.191 nan 8.290 nan 0.000 0.530 294 T N -3.622 110.801 114.554 -0.219 0.000 2.906 294 T HA 0.722 5.068 4.350 -0.007 0.000 0.295 294 T C -1.575 172.993 174.700 -0.219 0.000 1.075 294 T CA -1.074 60.970 62.100 -0.092 0.000 1.005 294 T CB 3.078 71.909 68.868 -0.062 0.000 1.136 294 T HN -0.143 nan 8.240 nan 0.000 0.498 295 P HA -0.108 nan 4.420 nan 0.000 0.216 295 P C 1.615 178.761 177.300 -0.257 0.000 1.150 295 P CA 0.805 63.727 63.100 -0.296 0.000 0.843 295 P CB 0.079 31.532 31.700 -0.412 0.000 0.787 296 R N 0.238 120.551 120.500 -0.312 0.000 2.127 296 R HA -0.072 4.263 4.340 -0.007 0.000 0.238 296 R C 1.916 178.099 176.300 -0.194 0.000 1.134 296 R CA 2.119 58.032 56.100 -0.312 0.000 0.975 296 R CB -1.570 28.437 30.300 -0.487 0.000 0.865 296 R HN 0.187 nan 8.270 nan 0.000 0.447 297 G N -0.652 108.079 108.800 -0.115 0.000 3.189 297 G HA2 0.075 4.031 3.960 -0.007 0.000 0.225 297 G HA3 0.075 4.031 3.960 -0.007 0.000 0.225 297 G C -0.653 174.198 174.900 -0.081 0.000 1.159 297 G CA -0.320 44.769 45.100 -0.019 0.000 0.763 297 G HN 0.211 nan 8.290 nan 0.000 0.549 298 D N 0.626 120.953 120.400 -0.121 0.000 2.229 298 D HA 0.530 5.166 4.640 -0.007 0.000 0.249 298 D C 0.467 176.717 176.300 -0.082 0.000 1.027 298 D CA -0.228 53.698 54.000 -0.124 0.000 0.923 298 D CB 1.825 42.550 40.800 -0.127 0.000 1.174 298 D HN 0.122 nan 8.370 nan 0.000 0.443 299 A N 0.838 123.587 122.820 -0.118 0.000 2.445 299 A HA 0.097 4.413 4.320 -0.007 0.000 0.242 299 A C 1.303 178.942 177.584 0.092 0.000 1.075 299 A CA -0.318 51.649 52.037 -0.116 0.000 0.777 299 A CB 0.629 19.514 19.000 -0.192 0.000 1.013 299 A HN 0.428 nan 8.150 nan 0.000 0.493 300 V N 1.789 121.841 119.914 0.230 0.000 2.591 300 V HA 0.121 4.237 4.120 -0.007 0.000 0.249 300 V C 0.931 177.137 176.094 0.187 0.000 1.053 300 V CA 2.385 64.796 62.300 0.185 0.000 1.068 300 V CB -0.393 31.550 31.823 0.200 0.000 0.689 300 V HN 1.556 nan 8.190 nan 0.000 0.462 301 S N -2.926 112.928 115.700 0.257 0.000 2.615 301 S HA 0.341 4.807 4.470 -0.007 0.000 0.268 301 S C -0.015 174.744 174.600 0.265 0.000 1.146 301 S CA -0.317 58.016 58.200 0.223 0.000 0.818 301 S CB 0.925 64.253 63.200 0.212 0.000 1.111 301 S HN 0.032 nan 8.310 nan 0.000 0.465 302 L N 0.968 122.290 121.223 0.164 0.000 2.093 302 L HA 0.141 4.477 4.340 -0.007 0.000 0.208 302 L C 2.734 179.687 176.870 0.139 0.000 1.085 302 L CA 1.672 56.568 54.840 0.093 0.000 0.755 302 L CB -1.141 40.818 42.059 -0.167 0.000 0.904 302 L HN 0.987 nan 8.230 nan 0.000 0.435 303 G N -0.111 108.773 108.800 0.141 0.000 2.421 303 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.216 303 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.216 303 G C 1.590 176.677 174.900 0.312 0.000 1.171 303 G CA 0.890 46.082 45.100 0.153 0.000 0.775 303 G HN 0.170 nan 8.290 nan 0.000 0.543 304 V N 0.208 120.365 119.914 0.406 0.000 2.407 304 V HA -0.176 3.940 4.120 -0.007 0.000 0.248 304 V C 2.497 178.788 176.094 0.327 0.000 1.055 304 V CA 1.817 64.352 62.300 0.392 0.000 1.049 304 V CB -0.592 31.426 31.823 0.325 0.000 0.662 304 V HN 0.449 nan 8.190 nan 0.000 0.455 305 H N 0.044 119.354 119.070 0.400 0.000 2.357 305 H HA -0.149 4.402 4.556 -0.007 0.000 0.301 305 H C 2.388 177.927 175.328 0.352 0.000 1.082 305 H CA 2.027 58.384 56.048 0.515 0.000 1.342 305 H CB 0.214 30.251 29.762 0.459 0.000 1.389 305 H HN 0.471 nan 8.280 nan 0.000 0.511 306 E N 0.464 120.909 120.200 0.408 0.000 2.268 306 E HA -0.102 4.244 4.350 -0.007 0.000 0.195 306 E C 2.300 178.964 176.600 0.105 0.000 0.995 306 E CA 1.046 57.588 56.400 0.237 0.000 0.836 306 E CB -0.063 29.753 29.700 0.194 0.000 0.763 306 E HN 0.422 nan 8.360 nan 0.000 0.491 307 S N -0.658 115.139 115.700 0.161 0.000 2.428 307 S HA -0.113 4.353 4.470 -0.007 0.000 0.230 307 S C 1.712 176.407 174.600 0.159 0.000 1.014 307 S CA 0.504 58.803 58.200 0.165 0.000 0.957 307 S CB -0.125 63.257 63.200 0.303 0.000 0.784 307 S HN 0.151 nan 8.310 nan 0.000 0.499 308 Q N 1.731 121.601 119.800 0.117 0.000 2.163 308 Q HA 0.050 4.386 4.340 -0.007 0.000 0.198 308 Q C 2.704 178.764 176.000 0.101 0.000 0.954 308 Q CA 1.583 57.476 55.803 0.150 0.000 0.851 308 Q CB -0.756 28.024 28.738 0.071 0.000 0.928 308 Q HN 0.813 nan 8.270 nan 0.000 0.459 309 S N 0.902 116.478 115.700 -0.207 0.000 2.355 309 S HA -0.082 4.384 4.470 -0.007 0.000 0.222 309 S C 1.853 176.316 174.600 -0.227 0.000 1.031 309 S CA 0.537 58.440 58.200 -0.495 0.000 0.993 309 S CB -0.085 62.287 63.200 -1.379 0.000 0.859 309 S HN 0.144 nan 8.310 nan 0.000 0.453 310 R N 1.337 121.771 120.500 -0.110 0.000 2.115 310 R HA 0.067 4.402 4.340 -0.007 0.000 0.230 310 R C 2.455 178.749 176.300 -0.009 0.000 1.111 310 R CA 1.487 57.590 56.100 0.004 0.000 0.976 310 R CB -2.087 28.216 30.300 0.006 0.000 0.870 310 R HN 0.516 nan 8.270 nan 0.000 0.445 311 T N 0.137 114.689 114.554 -0.004 0.000 2.652 311 T HA -0.168 4.178 4.350 -0.007 0.000 0.267 311 T C 1.530 176.112 174.700 -0.197 0.000 1.039 311 T CA 1.613 63.662 62.100 -0.086 0.000 1.153 311 T CB -0.209 68.670 68.868 0.019 0.000 0.863 311 T HN 0.406 nan 8.240 nan 0.000 0.428 312 W N 1.287 122.603 121.300 0.028 0.000 2.476 312 W HA 0.156 4.813 4.660 -0.006 0.000 0.281 312 W C 2.505 178.962 176.519 -0.105 0.000 1.230 312 W CA 0.168 57.489 57.345 -0.041 0.000 1.287 312 W CB -0.102 29.325 29.460 -0.055 0.000 1.108 312 W HN 0.318 nan 8.180 nan 0.000 0.567 313 E N 0.418 120.702 120.200 0.139 0.000 2.028 313 E HA -0.187 4.158 4.350 -0.007 0.000 0.191 313 E C 1.514 178.183 176.600 0.115 0.000 0.988 313 E CA 1.383 57.883 56.400 0.166 0.000 0.799 313 E CB -0.022 29.829 29.700 0.252 0.000 0.755 313 E HN 0.208 nan 8.360 nan 0.000 0.447 314 N N 0.052 118.781 118.700 0.048 0.000 2.513 314 N HA 0.036 4.771 4.740 -0.007 0.000 0.196 314 N C 2.088 177.585 175.510 -0.021 0.000 1.041 314 N CA 0.356 53.431 53.050 0.042 0.000 0.916 314 N CB -0.439 38.103 38.487 0.092 0.000 1.172 314 N HN 0.113 nan 8.380 nan 0.000 0.444 315 L N 0.893 121.988 121.223 -0.215 0.000 2.127 315 L HA -0.096 4.240 4.340 -0.007 0.000 0.211 315 L C 1.917 178.611 176.870 -0.294 0.000 1.089 315 L CA 1.080 55.614 54.840 -0.511 0.000 0.757 315 L CB -0.276 41.193 42.059 -0.983 0.000 0.899 315 L HN -0.007 nan 8.230 nan 0.000 0.434 316 V N -0.805 118.974 119.914 -0.225 0.000 2.599 316 V HA 0.077 4.193 4.120 -0.007 0.000 0.237 316 V C 2.522 178.457 176.094 -0.265 0.000 1.081 316 V CA 1.290 63.482 62.300 -0.180 0.000 1.107 316 V CB -0.740 30.793 31.823 -0.483 0.000 0.808 316 V HN 0.402 nan 8.190 nan 0.000 0.486 317 G N 0.213 108.757 108.800 -0.427 0.000 2.475 317 G HA2 -0.238 3.717 3.960 -0.007 0.000 0.220 317 G HA3 -0.238 3.717 3.960 -0.007 0.000 0.220 317 G C 1.536 176.477 174.900 0.068 0.000 1.125 317 G CA 0.716 45.428 45.100 -0.647 0.000 0.755 317 G HN 0.459 nan 8.290 nan 0.000 0.565 318 R N 0.151 120.815 120.500 0.274 0.000 2.509 318 R HA 0.210 4.546 4.340 -0.007 0.000 0.300 318 R C 0.713 177.344 176.300 0.551 0.000 0.985 318 R CA 0.139 56.536 56.100 0.496 0.000 1.092 318 R CB 0.641 31.028 30.300 0.146 0.000 1.237 318 R HN 0.365 nan 8.270 nan 0.000 0.546 319 S N -0.500 115.512 115.700 0.520 0.000 2.603 319 S HA 0.107 4.573 4.470 -0.007 0.000 0.268 319 S C 1.195 176.186 174.600 0.652 0.000 1.317 319 S CA -0.705 57.815 58.200 0.534 0.000 1.012 319 S CB 1.351 64.821 63.200 0.449 0.000 0.926 319 S HN 0.203 nan 8.310 nan 0.000 0.539 320 L N 1.910 123.333 121.223 0.335 0.000 2.056 320 L HA 0.040 4.376 4.340 -0.007 0.000 0.207 320 L C 2.492 179.503 176.870 0.236 0.000 1.078 320 L CA 1.841 56.671 54.840 -0.017 0.000 0.749 320 L CB -1.299 40.589 42.059 -0.286 0.000 0.901 320 L HN 1.025 nan 8.230 nan 0.000 0.433 321 G N -0.483 108.477 108.800 0.266 0.000 2.440 321 G HA2 -0.377 3.579 3.960 -0.007 0.000 0.218 321 G HA3 -0.377 3.579 3.960 -0.007 0.000 0.218 321 G C 1.437 176.560 174.900 0.372 0.000 1.154 321 G CA 0.892 46.155 45.100 0.271 0.000 0.767 321 G HN 0.421 nan 8.290 nan 0.000 0.552 322 F N 0.179 120.345 119.950 0.360 0.000 2.095 322 F HA -0.080 4.443 4.527 -0.007 0.000 0.298 322 F C 2.283 178.159 175.800 0.127 0.000 1.104 322 F CA 1.611 59.775 58.000 0.273 0.000 1.232 322 F CB -0.185 38.895 39.000 0.134 0.000 0.987 322 F HN 0.236 nan 8.300 nan 0.000 0.475 323 W N 0.739 122.420 121.300 0.636 0.000 2.584 323 W HA 0.011 4.667 4.660 -0.007 0.000 0.264 323 W C 2.232 178.954 176.519 0.338 0.000 1.264 323 W CA 0.766 58.444 57.345 0.555 0.000 1.306 323 W CB -0.375 29.489 29.460 0.673 0.000 1.110 323 W HN 0.037 nan 8.180 nan 0.000 0.606 324 E N 0.212 120.620 120.200 0.348 0.000 2.153 324 E HA -0.235 4.111 4.350 -0.007 0.000 0.194 324 E C 2.095 178.753 176.600 0.096 0.000 0.988 324 E CA 1.006 57.532 56.400 0.210 0.000 0.811 324 E CB -0.102 29.666 29.700 0.114 0.000 0.746 324 E HN 0.027 nan 8.360 nan 0.000 0.466 325 R N 0.389 120.845 120.500 -0.073 0.000 2.062 325 R HA -0.055 4.280 4.340 -0.007 0.000 0.229 325 R C 1.417 177.416 176.300 -0.502 0.000 1.128 325 R CA 1.509 57.365 56.100 -0.407 0.000 0.960 325 R CB -0.319 29.523 30.300 -0.763 0.000 0.855 325 R HN 0.135 nan 8.270 nan 0.000 0.432 326 F N -1.263 118.677 119.950 -0.017 0.000 2.731 326 F HA 0.196 4.719 4.527 -0.007 0.000 0.298 326 F C 1.368 177.444 175.800 0.459 0.000 1.106 326 F CA -0.378 57.688 58.000 0.110 0.000 1.329 326 F CB -0.087 38.783 39.000 -0.217 0.000 1.100 326 F HN -0.026 nan 8.300 nan 0.000 0.592 327 F N 3.683 123.978 119.950 0.575 0.000 2.134 327 F HA -0.047 4.476 4.527 -0.007 0.000 0.299 327 F C -0.532 175.393 175.800 0.208 0.000 1.097 327 F CA 0.750 59.017 58.000 0.445 0.000 1.264 327 F CB -1.603 37.608 39.000 0.351 0.000 1.001 327 F HN -0.179 nan 8.300 nan 0.000 0.479 328 P HA -0.213 nan 4.420 nan 0.000 0.217 328 P C 1.437 178.679 177.300 -0.096 0.000 1.150 328 P CA 1.507 64.542 63.100 -0.107 0.000 0.832 328 P CB -0.159 31.561 31.700 0.035 0.000 0.787 329 R N 1.135 121.679 120.500 0.074 0.000 2.066 329 R HA -0.011 4.325 4.340 -0.007 0.000 0.232 329 R C 2.358 178.675 176.300 0.029 0.000 1.131 329 R CA 1.905 58.095 56.100 0.150 0.000 0.955 329 R CB -1.669 28.875 30.300 0.407 0.000 0.851 329 R HN 0.062 nan 8.270 nan 0.000 0.432 330 A N 0.082 122.887 122.820 -0.025 0.000 2.019 330 A HA -0.141 4.174 4.320 -0.007 0.000 0.219 330 A C 2.201 179.621 177.584 -0.273 0.000 1.164 330 A CA 1.621 53.464 52.037 -0.324 0.000 0.644 330 A CB -0.500 18.328 19.000 -0.288 0.000 0.805 330 A HN 0.357 nan 8.150 nan 0.000 0.449 331 R N 0.071 120.312 120.500 -0.432 0.000 2.115 331 R HA -0.079 4.257 4.340 -0.007 0.000 0.230 331 R C 1.835 178.013 176.300 -0.203 0.000 1.111 331 R CA 1.639 57.507 56.100 -0.386 0.000 0.976 331 R CB -0.189 29.815 30.300 -0.494 0.000 0.870 331 R HN 0.692 nan 8.270 nan 0.000 0.445 332 E N -0.879 119.215 120.200 -0.176 0.000 2.158 332 E HA -0.084 4.262 4.350 -0.007 0.000 0.191 332 E C 1.741 178.233 176.600 -0.180 0.000 0.982 332 E CA 1.066 57.389 56.400 -0.129 0.000 0.823 332 E CB 0.282 29.936 29.700 -0.078 0.000 0.766 332 E HN 0.148 nan 8.360 nan 0.000 0.468 333 V N 0.533 120.267 119.914 -0.300 0.000 2.446 333 V HA -0.059 4.057 4.120 -0.007 0.000 0.244 333 V C 0.519 176.196 176.094 -0.694 0.000 1.039 333 V CA 1.013 62.981 62.300 -0.553 0.000 1.045 333 V CB -0.116 31.194 31.823 -0.855 0.000 0.681 333 V HN 0.071 nan 8.190 nan 0.000 0.459 334 F N -0.438 119.457 119.950 -0.091 0.000 2.388 334 F HA 0.622 5.145 4.527 -0.007 0.000 0.358 334 F C 1.077 176.830 175.800 -0.079 0.000 1.122 334 F CA -0.115 57.866 58.000 -0.032 0.000 1.056 334 F CB 1.272 40.346 39.000 0.122 0.000 1.155 334 F HN -0.063 nan 8.300 nan 0.000 0.461 335 A N 1.689 124.544 122.820 0.059 0.000 1.978 335 A HA -0.149 4.166 4.320 -0.007 0.000 0.220 335 A C 2.200 179.776 177.584 -0.013 0.000 1.170 335 A CA 1.913 53.951 52.037 0.002 0.000 0.636 335 A CB -0.619 18.373 19.000 -0.013 0.000 0.810 335 A HN 0.674 nan 8.150 nan 0.000 0.448 336 S N -0.595 115.064 115.700 -0.067 0.000 2.500 336 S HA 0.027 4.493 4.470 -0.007 0.000 0.239 336 S C 1.178 175.772 174.600 -0.010 0.000 0.989 336 S CA 0.761 58.881 58.200 -0.133 0.000 0.951 336 S CB -0.300 62.618 63.200 -0.469 0.000 0.759 336 S HN 0.528 nan 8.310 nan 0.000 0.523 337 L N 0.580 121.831 121.223 0.047 0.000 2.653 337 L HA 0.226 4.562 4.340 -0.007 0.000 0.231 337 L C 2.206 179.106 176.870 0.049 0.000 1.153 337 L CA -0.128 54.758 54.840 0.076 0.000 0.933 337 L CB -0.429 41.627 42.059 -0.004 0.000 1.175 337 L HN 0.306 nan 8.230 nan 0.000 0.473 338 G N 0.980 109.797 108.800 0.028 0.000 2.459 338 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.217 338 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.217 338 G C 0.937 175.868 174.900 0.053 0.000 1.183 338 G CA 1.059 46.172 45.100 0.022 0.000 0.776 338 G HN 0.564 nan 8.290 nan 0.000 0.552 339 D N 0.106 120.545 120.400 0.065 0.000 2.722 339 D HA 0.208 4.844 4.640 -0.007 0.000 0.239 339 D C -0.235 176.130 176.300 0.108 0.000 1.249 339 D CA -0.297 53.748 54.000 0.075 0.000 0.830 339 D CB 0.249 41.081 40.800 0.054 0.000 1.025 339 D HN 0.101 nan 8.370 nan 0.000 0.486 340 V N 1.105 121.119 119.914 0.167 0.000 2.540 340 V HA 0.352 4.468 4.120 -0.007 0.000 0.302 340 V C 0.473 176.744 176.094 0.294 0.000 1.035 340 V CA -0.867 61.566 62.300 0.222 0.000 0.873 340 V CB 1.745 33.742 31.823 0.291 0.000 0.992 340 V HN 0.397 nan 8.190 nan 0.000 0.428 341 S N 4.057 119.842 115.700 0.141 0.000 2.672 341 S HA 0.441 4.906 4.470 -0.007 0.000 0.276 341 S C 0.820 175.264 174.600 -0.260 0.000 1.207 341 S CA -0.496 57.748 58.200 0.073 0.000 1.002 341 S CB 1.482 64.709 63.200 0.046 0.000 0.998 341 S HN 0.635 nan 8.310 nan 0.000 0.542 342 L N 0.998 122.025 121.223 -0.325 0.000 2.042 342 L HA -0.038 4.298 4.340 -0.007 0.000 0.210 342 L C 2.515 179.231 176.870 -0.257 0.000 1.076 342 L CA 2.308 56.777 54.840 -0.619 0.000 0.749 342 L CB -1.095 40.882 42.059 -0.137 0.000 0.893 342 L HN 1.029 nan 8.230 nan 0.000 0.432 343 E N -0.774 119.370 120.200 -0.093 0.000 2.058 343 E HA -0.261 4.084 4.350 -0.007 0.000 0.194 343 E C 1.704 178.334 176.600 0.049 0.000 0.997 343 E CA 1.646 58.044 56.400 -0.003 0.000 0.801 343 E CB -0.098 29.601 29.700 -0.003 0.000 0.746 343 E HN 0.593 nan 8.360 nan 0.000 0.450 344 D N -0.123 120.289 120.400 0.020 0.000 2.117 344 D HA -0.162 4.473 4.640 -0.007 0.000 0.197 344 D C 1.750 178.047 176.300 -0.005 0.000 0.987 344 D CA 0.845 54.876 54.000 0.052 0.000 0.829 344 D CB -0.446 40.378 40.800 0.041 0.000 0.961 344 D HN 0.222 nan 8.370 nan 0.000 0.460 345 F N 1.328 121.131 119.950 -0.245 0.000 2.102 345 F HA -0.223 4.300 4.527 -0.007 0.000 0.298 345 F C 2.489 178.131 175.800 -0.264 0.000 1.105 345 F CA 1.579 59.383 58.000 -0.327 0.000 1.239 345 F CB -0.207 38.434 39.000 -0.598 0.000 0.991 345 F HN 0.069 nan 8.300 nan 0.000 0.474 346 H N -0.364 118.576 119.070 -0.217 0.000 2.421 346 H HA -0.247 4.305 4.556 -0.007 0.000 0.298 346 H C 2.254 177.533 175.328 -0.081 0.000 1.087 346 H CA 1.958 57.915 56.048 -0.151 0.000 1.330 346 H CB -0.697 29.090 29.762 0.042 0.000 1.388 346 H HN 0.520 nan 8.280 nan 0.000 0.526 347 F N 0.664 120.448 119.950 -0.276 0.000 2.187 347 F HA -0.074 4.449 4.527 -0.007 0.000 0.295 347 F C 2.673 178.289 175.800 -0.306 0.000 1.091 347 F CA 0.760 58.582 58.000 -0.296 0.000 1.308 347 F CB -0.087 38.795 39.000 -0.198 0.000 1.030 347 F HN 0.247 nan 8.300 nan 0.000 0.487 348 A N 0.434 123.084 122.820 -0.284 0.000 1.877 348 A HA -0.219 4.097 4.320 -0.007 0.000 0.216 348 A C 2.006 179.380 177.584 -0.350 0.000 1.186 348 A CA 1.958 53.769 52.037 -0.378 0.000 0.620 348 A CB -1.507 17.279 19.000 -0.356 0.000 0.822 348 A HN 0.417 nan 8.150 nan 0.000 0.443 349 V N -2.709 116.902 119.914 -0.506 0.000 3.383 349 V HA 0.007 4.123 4.120 -0.007 0.000 0.272 349 V C 0.732 176.639 176.094 -0.312 0.000 1.181 349 V CA 1.802 63.847 62.300 -0.425 0.000 1.171 349 V CB -0.809 30.730 31.823 -0.472 0.000 0.800 349 V HN 0.500 nan 8.190 nan 0.000 0.515 350 N N 1.002 119.576 118.700 -0.211 0.000 2.235 350 N HA 0.434 5.169 4.740 -0.007 0.000 0.231 350 N C 0.588 176.212 175.510 0.189 0.000 1.177 350 N CA 0.572 53.600 53.050 -0.036 0.000 0.874 350 N CB 1.220 39.618 38.487 -0.148 0.000 1.097 350 N HN 0.605 nan 8.380 nan 0.000 0.518 351 A N 0.830 123.690 122.820 0.066 0.000 2.511 351 A HA 0.311 4.627 4.320 -0.007 0.000 0.242 351 A C 0.406 178.090 177.584 0.166 0.000 1.069 351 A CA 0.246 52.356 52.037 0.122 0.000 0.763 351 A CB 0.402 19.386 19.000 -0.027 0.000 1.001 351 A HN -0.003 nan 8.150 nan 0.000 0.498 352 V N 2.628 122.670 119.914 0.214 0.000 2.513 352 V HA 0.699 4.814 4.120 -0.007 0.000 0.299 352 V C 0.024 176.111 176.094 -0.011 0.000 1.035 352 V CA -0.382 61.931 62.300 0.022 0.000 0.889 352 V CB 1.508 33.223 31.823 -0.179 0.000 0.988 352 V HN 1.034 nan 8.190 nan 0.000 0.440 353 E N 5.444 125.632 120.200 -0.021 0.000 2.481 353 E HA 0.312 4.658 4.350 -0.007 0.000 0.301 353 E C -3.013 173.589 176.600 0.003 0.000 0.948 353 E CA -1.388 55.003 56.400 -0.015 0.000 0.804 353 E CB 2.849 32.554 29.700 0.008 0.000 1.265 353 E HN 0.480 nan 8.360 nan 0.000 0.406 354 P HA 0.066 nan 4.420 nan 0.000 0.271 354 P C -0.769 176.563 177.300 0.054 0.000 1.226 354 P CA 0.133 63.239 63.100 0.010 0.000 0.765 354 P CB 1.050 32.732 31.700 -0.030 0.000 0.835 355 S N 2.159 117.936 115.700 0.129 0.000 2.732 355 S HA 0.457 4.923 4.470 -0.007 0.000 0.293 355 S C 0.875 175.639 174.600 0.273 0.000 1.159 355 S CA -0.901 57.386 58.200 0.145 0.000 0.847 355 S CB 0.973 64.238 63.200 0.107 0.000 1.169 355 S HN 0.218 nan 8.310 nan 0.000 0.501 356 L N -0.134 121.219 121.223 0.217 0.000 2.249 356 L HA 0.333 4.669 4.340 -0.007 0.000 0.207 356 L C -0.038 177.013 176.870 0.302 0.000 1.090 356 L CA 0.474 55.466 54.840 0.254 0.000 0.802 356 L CB -0.105 41.993 42.059 0.065 0.000 0.947 356 L HN 0.511 nan 8.230 nan 0.000 0.453 357 I N 0.761 121.429 120.570 0.162 0.000 2.312 357 I HA 0.079 4.245 4.170 -0.007 0.000 0.291 357 I C 1.340 177.370 176.117 -0.146 0.000 1.031 357 I CA 0.286 61.621 61.300 0.059 0.000 1.293 357 I CB 1.043 39.062 38.000 0.032 0.000 1.403 357 I HN 0.244 nan 8.210 nan 0.000 0.484 358 R N 5.675 126.023 120.500 -0.254 0.000 2.097 358 R HA -0.148 4.188 4.340 -0.007 0.000 0.236 358 R C 1.820 177.974 176.300 -0.245 0.000 1.135 358 R CA 2.459 58.185 56.100 -0.624 0.000 0.934 358 R CB -0.121 29.923 30.300 -0.426 0.000 0.846 358 R HN 0.629 nan 8.270 nan 0.000 0.431 359 V N -1.360 118.522 119.914 -0.052 0.000 2.688 359 V HA -0.162 3.953 4.120 -0.007 0.000 0.256 359 V C 1.289 177.427 176.094 0.074 0.000 1.084 359 V CA 2.100 64.438 62.300 0.063 0.000 1.103 359 V CB -0.552 31.323 31.823 0.088 0.000 0.688 359 V HN 0.380 nan 8.190 nan 0.000 0.480 360 E N 0.590 120.814 120.200 0.040 0.000 2.476 360 E HA 0.458 4.804 4.350 -0.007 0.000 0.199 360 E C 1.162 177.796 176.600 0.058 0.000 1.021 360 E CA 0.312 56.755 56.400 0.072 0.000 0.907 360 E CB 0.452 30.190 29.700 0.063 0.000 0.974 360 E HN 0.743 nan 8.360 nan 0.000 0.489 361 A N 2.363 125.187 122.820 0.007 0.000 2.445 361 A HA 0.093 4.409 4.320 -0.007 0.000 0.242 361 A C -0.033 177.625 177.584 0.123 0.000 1.075 361 A CA -0.352 51.705 52.037 0.033 0.000 0.777 361 A CB 0.044 18.949 19.000 -0.158 0.000 1.013 361 A HN 0.207 nan 8.150 nan 0.000 0.493 362 D N 0.934 121.395 120.400 0.102 0.000 2.371 362 D HA 0.164 4.800 4.640 -0.007 0.000 0.242 362 D C 0.771 177.142 176.300 0.119 0.000 1.218 362 D CA -0.158 53.889 54.000 0.079 0.000 0.945 362 D CB 0.477 41.304 40.800 0.045 0.000 1.137 362 D HN 0.610 nan 8.370 nan 0.000 0.464 363 E N -0.423 119.837 120.200 0.099 0.000 2.114 363 E HA -0.232 4.114 4.350 -0.007 0.000 0.199 363 E C 2.038 178.735 176.600 0.162 0.000 1.008 363 E CA 1.527 58.024 56.400 0.163 0.000 0.810 363 E CB -0.115 29.711 29.700 0.209 0.000 0.739 363 E HN 0.409 nan 8.360 nan 0.000 0.456 364 V N 0.803 120.694 119.914 -0.039 0.000 2.323 364 V HA -0.204 3.912 4.120 -0.007 0.000 0.244 364 V C 2.615 178.702 176.094 -0.011 0.000 1.041 364 V CA 2.131 64.351 62.300 -0.134 0.000 1.025 364 V CB -0.849 30.723 31.823 -0.419 0.000 0.656 364 V HN 0.461 nan 8.190 nan 0.000 0.451 365 T N -2.961 111.605 114.554 0.021 0.000 3.067 365 T HA -0.113 4.233 4.350 -0.007 0.000 0.257 365 T C 1.761 176.570 174.700 0.181 0.000 1.105 365 T CA 0.780 62.912 62.100 0.054 0.000 1.104 365 T CB -0.542 68.359 68.868 0.055 0.000 0.925 365 T HN 0.429 nan 8.240 nan 0.000 0.498 366 Y N 3.536 123.907 120.300 0.118 0.000 2.030 366 Y HA -0.286 4.260 4.550 -0.007 0.000 0.272 366 Y C 2.128 178.103 175.900 0.125 0.000 1.185 366 Y CA 2.147 60.315 58.100 0.114 0.000 1.120 366 Y CB -0.649 37.837 38.460 0.043 0.000 0.955 366 Y HN 0.191 nan 8.280 nan 0.000 0.495 367 N N 0.359 119.177 118.700 0.197 0.000 2.520 367 N HA -0.128 4.608 4.740 -0.007 0.000 0.185 367 N C 1.727 177.220 175.510 -0.028 0.000 1.068 367 N CA 1.218 54.323 53.050 0.092 0.000 0.911 367 N CB -0.227 38.344 38.487 0.141 0.000 0.961 367 N HN 0.462 nan 8.380 nan 0.000 0.446 368 L N 0.120 121.276 121.223 -0.112 0.000 2.156 368 L HA -0.090 4.245 4.340 -0.007 0.000 0.208 368 L C 2.187 178.755 176.870 -0.503 0.000 1.095 368 L CA 0.774 55.442 54.840 -0.286 0.000 0.770 368 L CB -0.409 41.468 42.059 -0.303 0.000 0.914 368 L HN 0.264 nan 8.230 nan 0.000 0.439 369 H N -0.128 118.643 119.070 -0.498 0.000 2.353 369 H HA -0.108 4.444 4.556 -0.007 0.000 0.300 369 H C 2.308 177.279 175.328 -0.596 0.000 1.090 369 H CA 1.328 57.003 56.048 -0.621 0.000 1.327 369 H CB 0.312 29.718 29.762 -0.594 0.000 1.383 369 H HN 0.221 nan 8.280 nan 0.000 0.508 370 I N 1.104 121.471 120.570 -0.339 0.000 2.252 370 I HA -0.221 3.944 4.170 -0.007 0.000 0.245 370 I C 2.656 178.655 176.117 -0.198 0.000 1.102 370 I CA 0.591 61.767 61.300 -0.206 0.000 1.385 370 I CB -0.939 37.124 38.000 0.104 0.000 1.064 370 I HN 0.242 nan 8.210 nan 0.000 0.414 371 L N 0.929 122.032 121.223 -0.199 0.000 2.042 371 L HA -0.167 4.168 4.340 -0.007 0.000 0.210 371 L C 2.573 179.163 176.870 -0.467 0.000 1.076 371 L CA 1.753 56.366 54.840 -0.378 0.000 0.749 371 L CB -0.712 41.140 42.059 -0.346 0.000 0.893 371 L HN 0.019 nan 8.230 nan 0.000 0.432 372 V N 0.781 120.371 119.914 -0.540 0.000 2.255 372 V HA -0.319 3.796 4.120 -0.007 0.000 0.247 372 V C 2.802 178.708 176.094 -0.314 0.000 1.051 372 V CA 2.227 64.232 62.300 -0.491 0.000 1.018 372 V CB -0.608 30.770 31.823 -0.741 0.000 0.641 372 V HN 0.474 nan 8.190 nan 0.000 0.445 373 R N -0.541 119.755 120.500 -0.340 0.000 2.091 373 R HA -0.183 4.153 4.340 -0.007 0.000 0.238 373 R C 2.211 178.621 176.300 0.183 0.000 1.136 373 R CA 1.675 57.746 56.100 -0.048 0.000 0.959 373 R CB -0.640 29.398 30.300 -0.437 0.000 0.856 373 R HN 0.408 nan 8.270 nan 0.000 0.437 374 L N 1.594 122.814 121.223 -0.005 0.000 2.017 374 L HA -0.160 4.176 4.340 -0.007 0.000 0.208 374 L C 1.727 178.546 176.870 -0.085 0.000 1.073 374 L CA 1.847 56.674 54.840 -0.021 0.000 0.745 374 L CB -0.353 41.521 42.059 -0.308 0.000 0.894 374 L HN 0.134 nan 8.230 nan 0.000 0.432 375 E N -0.487 119.630 120.200 -0.139 0.000 2.110 375 E HA -0.222 4.124 4.350 -0.007 0.000 0.193 375 E C 2.278 178.857 176.600 -0.035 0.000 0.988 375 E CA 1.498 57.835 56.400 -0.105 0.000 0.804 375 E CB -0.288 29.357 29.700 -0.091 0.000 0.745 375 E HN 0.527 nan 8.360 nan 0.000 0.458 376 L N 0.881 122.133 121.223 0.048 0.000 2.056 376 L HA -0.180 4.156 4.340 -0.007 0.000 0.207 376 L C 2.377 179.284 176.870 0.062 0.000 1.078 376 L CA 1.178 56.085 54.840 0.111 0.000 0.749 376 L CB -0.330 41.920 42.059 0.318 0.000 0.901 376 L HN 0.128 nan 8.230 nan 0.000 0.433 377 E N 0.175 120.468 120.200 0.155 0.000 2.047 377 E HA -0.204 4.141 4.350 -0.007 0.000 0.191 377 E C 2.369 178.944 176.600 -0.042 0.000 0.987 377 E CA 1.009 57.517 56.400 0.181 0.000 0.799 377 E CB -0.101 29.883 29.700 0.473 0.000 0.752 377 E HN 0.420 nan 8.360 nan 0.000 0.449 378 L N 0.615 121.673 121.223 -0.275 0.000 2.012 378 L HA -0.227 4.109 4.340 -0.007 0.000 0.210 378 L C 2.619 179.410 176.870 -0.132 0.000 1.073 378 L CA 1.174 55.806 54.840 -0.345 0.000 0.748 378 L CB -0.516 41.369 42.059 -0.290 0.000 0.891 378 L HN 0.158 nan 8.230 nan 0.000 0.431 379 A N -0.156 122.606 122.820 -0.097 0.000 1.940 379 A HA -0.175 4.141 4.320 -0.007 0.000 0.219 379 A C 2.261 179.784 177.584 -0.102 0.000 1.176 379 A CA 1.449 53.441 52.037 -0.075 0.000 0.631 379 A CB -0.636 18.330 19.000 -0.057 0.000 0.814 379 A HN 0.351 nan 8.150 nan 0.000 0.446 380 L N -2.126 118.998 121.223 -0.164 0.000 1.976 380 L HA -0.144 4.192 4.340 -0.007 0.000 0.209 380 L C 2.344 179.072 176.870 -0.236 0.000 1.071 380 L CA 1.508 56.153 54.840 -0.324 0.000 0.746 380 L CB -0.559 41.103 42.059 -0.662 0.000 0.890 380 L HN 0.421 nan 8.230 nan 0.000 0.432 381 F N -0.407 119.526 119.950 -0.029 0.000 2.604 381 F HA -0.071 4.451 4.527 -0.007 0.000 0.298 381 F C 2.227 177.993 175.800 -0.056 0.000 1.131 381 F CA 0.679 58.675 58.000 -0.008 0.000 1.457 381 F CB -0.218 38.797 39.000 0.024 0.000 1.095 381 F HN -0.057 nan 8.300 nan 0.000 0.574 382 R N -0.231 120.299 120.500 0.050 0.000 2.334 382 R HA 0.215 4.551 4.340 -0.007 0.000 0.216 382 R C 1.438 177.732 176.300 -0.011 0.000 0.905 382 R CA 0.531 56.636 56.100 0.008 0.000 1.064 382 R CB 0.049 30.340 30.300 -0.014 0.000 1.046 382 R HN 0.252 nan 8.270 nan 0.000 0.508 383 G N 1.504 110.290 108.800 -0.024 0.000 2.160 383 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.251 383 G HA3 -0.311 3.645 3.960 -0.007 0.000 0.251 383 G C 0.448 175.327 174.900 -0.035 0.000 1.008 383 G CA 0.548 45.630 45.100 -0.030 0.000 0.724 383 G HN 0.463 nan 8.290 nan 0.000 0.514 384 E N -1.570 118.604 120.200 -0.043 0.000 2.364 384 E HA 0.339 4.685 4.350 -0.007 0.000 0.196 384 E C 0.732 177.305 176.600 -0.045 0.000 0.990 384 E CA 0.221 56.599 56.400 -0.037 0.000 0.886 384 E CB 0.556 30.236 29.700 -0.033 0.000 0.866 384 E HN 0.431 nan 8.360 nan 0.000 0.493 385 L N 0.582 121.762 121.223 -0.072 0.000 2.401 385 L HA 0.336 4.672 4.340 -0.007 0.000 0.266 385 L C -0.684 176.113 176.870 -0.122 0.000 0.991 385 L CA -0.752 54.040 54.840 -0.080 0.000 0.818 385 L CB 2.051 44.061 42.059 -0.082 0.000 1.321 385 L HN -0.116 nan 8.230 nan 0.000 0.413 386 S N 2.918 118.565 115.700 -0.089 0.000 2.608 386 S HA 0.635 5.101 4.470 -0.007 0.000 0.291 386 S C -2.240 172.288 174.600 -0.121 0.000 1.146 386 S CA -1.213 56.925 58.200 -0.103 0.000 1.043 386 S CB 1.476 64.650 63.200 -0.042 0.000 1.037 386 S HN 0.590 nan 8.310 nan 0.000 0.520 387 P HA -0.064 nan 4.420 nan 0.000 0.218 387 P C 0.809 178.177 177.300 0.113 0.000 1.148 387 P CA 1.110 64.132 63.100 -0.130 0.000 0.822 387 P CB 0.009 31.584 31.700 -0.208 0.000 0.784 388 E N -0.617 119.632 120.200 0.082 0.000 2.204 388 E HA -0.146 4.200 4.350 -0.007 0.000 0.195 388 E C 1.012 177.733 176.600 0.201 0.000 0.990 388 E CA 1.095 57.600 56.400 0.176 0.000 0.821 388 E CB -0.804 28.948 29.700 0.087 0.000 0.750 388 E HN 0.316 nan 8.360 nan 0.000 0.477 389 D N -0.565 119.903 120.400 0.113 0.000 2.342 389 D HA 0.107 4.742 4.640 -0.007 0.000 0.221 389 D C 1.428 177.779 176.300 0.085 0.000 1.101 389 D CA -0.027 54.023 54.000 0.084 0.000 0.837 389 D CB 0.147 40.974 40.800 0.044 0.000 0.938 389 D HN 0.158 nan 8.370 nan 0.000 0.508 390 L N 0.942 122.240 121.223 0.126 0.000 1.989 390 L HA -0.146 4.190 4.340 -0.007 0.000 0.211 390 L C -0.421 176.502 176.870 0.089 0.000 1.071 390 L CA 1.654 56.585 54.840 0.151 0.000 0.749 390 L CB -1.498 40.721 42.059 0.268 0.000 0.890 390 L HN 0.039 nan 8.230 nan 0.000 0.431 391 P HA -0.194 nan 4.420 nan 0.000 0.216 391 P C 1.192 178.503 177.300 0.020 0.000 1.157 391 P CA 1.366 64.351 63.100 -0.192 0.000 0.880 391 P CB 0.072 31.569 31.700 -0.338 0.000 0.791 392 E N -0.496 119.721 120.200 0.029 0.000 2.051 392 E HA -0.124 4.221 4.350 -0.007 0.000 0.192 392 E C 2.167 178.821 176.600 0.090 0.000 0.991 392 E CA 1.586 58.016 56.400 0.049 0.000 0.799 392 E CB -1.389 28.332 29.700 0.036 0.000 0.748 392 E HN 0.136 nan 8.360 nan 0.000 0.449 393 A N 1.070 123.958 122.820 0.112 0.000 1.902 393 A HA -0.193 4.123 4.320 -0.007 0.000 0.217 393 A C 2.049 179.745 177.584 0.187 0.000 1.181 393 A CA 1.367 53.477 52.037 0.121 0.000 0.623 393 A CB -1.079 17.991 19.000 0.116 0.000 0.818 393 A HN 0.524 nan 8.150 nan 0.000 0.443 394 W N 0.842 122.180 121.300 0.064 0.000 2.335 394 W HA -0.218 4.437 4.660 -0.007 0.000 0.311 394 W C 2.353 178.932 176.519 0.099 0.000 1.213 394 W CA 2.399 59.808 57.345 0.107 0.000 1.274 394 W CB -0.586 28.907 29.460 0.055 0.000 1.148 394 W HN 0.420 nan 8.180 nan 0.000 0.498 395 A N 0.720 123.748 122.820 0.346 0.000 1.902 395 A HA -0.242 4.074 4.320 -0.007 0.000 0.217 395 A C 1.852 179.503 177.584 0.111 0.000 1.181 395 A CA 1.974 54.133 52.037 0.203 0.000 0.623 395 A CB -0.932 18.126 19.000 0.097 0.000 0.818 395 A HN 0.504 nan 8.150 nan 0.000 0.443 396 E N -0.226 120.017 120.200 0.072 0.000 2.106 396 E HA -0.153 4.193 4.350 -0.007 0.000 0.192 396 E C 1.895 178.477 176.600 -0.031 0.000 0.984 396 E CA 0.980 57.387 56.400 0.011 0.000 0.806 396 E CB -0.091 29.610 29.700 0.002 0.000 0.750 396 E HN 0.361 nan 8.360 nan 0.000 0.458 397 K N 0.359 120.753 120.400 -0.011 0.000 2.057 397 K HA -0.121 4.195 4.320 -0.007 0.000 0.206 397 K C 2.012 178.554 176.600 -0.097 0.000 1.050 397 K CA 1.137 57.390 56.287 -0.055 0.000 0.935 397 K CB -0.435 32.043 32.500 -0.036 0.000 0.715 397 K HN 0.205 nan 8.250 nan 0.000 0.439 398 Y N 1.447 121.618 120.300 -0.215 0.000 2.145 398 Y HA -0.155 4.390 4.550 -0.007 0.000 0.286 398 Y C 2.744 178.551 175.900 -0.154 0.000 1.145 398 Y CA 1.616 59.583 58.100 -0.222 0.000 1.148 398 Y CB -0.198 38.140 38.460 -0.204 0.000 0.981 398 Y HN 0.063 nan 8.280 nan 0.000 0.507 399 R N 0.313 120.829 120.500 0.027 0.000 2.091 399 R HA -0.187 4.149 4.340 -0.007 0.000 0.238 399 R C 1.750 177.985 176.300 -0.109 0.000 1.136 399 R CA 2.070 58.152 56.100 -0.029 0.000 0.959 399 R CB -0.345 29.941 30.300 -0.024 0.000 0.856 399 R HN 0.322 nan 8.270 nan 0.000 0.437 400 D N -0.741 119.547 120.400 -0.186 0.000 2.117 400 D HA -0.143 4.493 4.640 -0.007 0.000 0.198 400 D C 1.826 177.900 176.300 -0.377 0.000 0.982 400 D CA 1.146 54.960 54.000 -0.310 0.000 0.828 400 D CB -0.059 40.472 40.800 -0.448 0.000 0.967 400 D HN 0.447 nan 8.370 nan 0.000 0.464 401 H N -0.314 118.633 119.070 -0.206 0.000 2.399 401 H HA 0.154 4.705 4.556 -0.007 0.000 0.300 401 H C 2.127 177.295 175.328 -0.267 0.000 1.048 401 H CA 0.447 56.344 56.048 -0.252 0.000 1.370 401 H CB 0.373 29.924 29.762 -0.351 0.000 1.428 401 H HN 0.112 nan 8.280 nan 0.000 0.534 402 L N -0.930 120.176 121.223 -0.194 0.000 2.590 402 L HA 0.217 4.553 4.340 -0.007 0.000 0.227 402 L C 1.459 178.267 176.870 -0.103 0.000 1.099 402 L CA 0.557 55.281 54.840 -0.193 0.000 0.872 402 L CB 0.641 42.518 42.059 -0.302 0.000 1.088 402 L HN 0.390 nan 8.230 nan 0.000 0.479 403 G N 0.960 109.709 108.800 -0.084 0.000 2.159 403 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.256 403 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.256 403 G C 0.172 175.057 174.900 -0.025 0.000 0.977 403 G CA 0.241 45.307 45.100 -0.057 0.000 0.652 403 G HN 0.285 nan 8.290 nan 0.000 0.531 404 V N -3.291 116.626 119.914 0.005 0.000 2.841 404 V HA 0.994 5.109 4.120 -0.007 0.000 0.310 404 V C -0.077 176.073 176.094 0.092 0.000 1.090 404 V CA -0.486 61.837 62.300 0.039 0.000 0.930 404 V CB 1.702 33.556 31.823 0.052 0.000 1.014 404 V HN 1.846 nan 8.190 nan 0.000 0.425 405 A N 4.120 126.972 122.820 0.054 0.000 2.401 405 A HA 1.048 5.364 4.320 -0.007 0.000 0.310 405 A C -2.845 174.740 177.584 0.002 0.000 1.075 405 A CA -1.912 50.158 52.037 0.054 0.000 0.746 405 A CB 1.413 20.433 19.000 0.033 0.000 1.277 405 A HN 0.797 nan 8.150 nan 0.000 0.425 406 P HA 0.167 nan 4.420 nan 0.000 0.270 406 P C 0.049 177.298 177.300 -0.085 0.000 1.223 406 P CA -0.132 62.923 63.100 -0.074 0.000 0.785 406 P CB 0.554 32.196 31.700 -0.098 0.000 0.923 407 K N 0.448 120.785 120.400 -0.106 0.000 2.402 407 K HA 0.192 4.508 4.320 -0.007 0.000 0.204 407 K C -0.479 176.016 176.600 -0.173 0.000 1.056 407 K CA 0.187 56.404 56.287 -0.117 0.000 1.069 407 K CB -0.002 32.446 32.500 -0.087 0.000 0.888 407 K HN 0.523 nan 8.250 nan 0.000 0.546 408 D N -1.519 118.754 120.400 -0.213 0.000 2.713 408 D HA 0.127 4.762 4.640 -0.007 0.000 0.306 408 D C 0.370 176.488 176.300 -0.304 0.000 1.299 408 D CA -0.774 53.045 54.000 -0.301 0.000 0.823 408 D CB -0.228 40.465 40.800 -0.178 0.000 1.353 408 D HN -0.156 nan 8.370 nan 0.000 0.447 409 Y N -0.068 120.150 120.300 -0.136 0.000 2.243 409 Y HA 0.040 4.586 4.550 -0.007 0.000 0.293 409 Y C 2.595 178.390 175.900 -0.175 0.000 1.124 409 Y CA 0.904 58.892 58.100 -0.187 0.000 1.159 409 Y CB -0.032 38.388 38.460 -0.067 0.000 1.008 409 Y HN 0.360 nan 8.280 nan 0.000 0.527 410 K N 0.540 120.967 120.400 0.044 0.000 2.032 410 K HA -0.270 4.046 4.320 -0.007 0.000 0.218 410 K C 0.419 176.977 176.600 -0.069 0.000 1.054 410 K CA 2.425 58.691 56.287 -0.035 0.000 0.941 410 K CB -0.277 32.191 32.500 -0.053 0.000 0.720 410 K HN 0.222 nan 8.250 nan 0.000 0.449 411 D N -0.636 119.712 120.400 -0.085 0.000 2.358 411 D HA 0.138 4.773 4.640 -0.007 0.000 0.224 411 D C 0.533 176.754 176.300 -0.132 0.000 1.123 411 D CA 0.269 54.220 54.000 -0.082 0.000 0.833 411 D CB 0.885 41.648 40.800 -0.062 0.000 0.946 411 D HN 0.431 nan 8.370 nan 0.000 0.505 412 G N -0.321 108.337 108.800 -0.237 0.000 3.434 412 G HA2 0.052 4.008 3.960 -0.007 0.000 0.197 412 G HA3 0.052 4.008 3.960 -0.007 0.000 0.197 412 G C 0.996 175.221 174.900 -1.124 0.000 1.559 412 G CA 0.019 44.849 45.100 -0.450 0.000 0.852 412 G HN 0.076 nan 8.290 nan 0.000 0.682 413 V N 0.668 119.612 119.914 -1.616 0.000 2.828 413 V HA 0.014 4.129 4.120 -0.007 0.000 0.260 413 V C 2.193 177.847 176.094 -0.734 0.000 1.101 413 V CA 1.861 63.078 62.300 -1.804 0.000 1.123 413 V CB -0.436 30.829 31.823 -0.931 0.000 0.704 413 V HN 0.463 nan 8.190 nan 0.000 0.493 414 M N -0.423 118.983 119.600 -0.323 0.000 2.431 414 M HA 0.069 4.545 4.480 -0.007 0.000 0.237 414 M C 1.874 178.266 176.300 0.155 0.000 1.130 414 M CA 0.332 55.669 55.300 0.061 0.000 1.002 414 M CB 0.338 33.015 32.600 0.130 0.000 1.524 414 M HN 0.556 nan 8.290 nan 0.000 0.482 415 Q N 0.084 119.864 119.800 -0.033 0.000 2.119 415 Q HA -0.037 4.299 4.340 -0.007 0.000 0.201 415 Q C -0.228 175.920 176.000 0.246 0.000 0.972 415 Q CA 0.912 56.774 55.803 0.098 0.000 0.847 415 Q CB -0.060 28.701 28.738 0.038 0.000 0.903 415 Q HN 0.306 nan 8.270 nan 0.000 0.433 416 D N 0.561 121.021 120.400 0.101 0.000 2.181 416 D HA 0.104 4.739 4.640 -0.007 0.000 0.248 416 D C 0.189 176.279 176.300 -0.350 0.000 1.020 416 D CA -0.327 53.700 54.000 0.045 0.000 0.891 416 D CB 2.461 43.318 40.800 0.096 0.000 1.187 416 D HN -0.034 nan 8.370 nan 0.000 0.443 417 V N 2.484 121.981 119.914 -0.696 0.000 3.235 417 V HA -0.153 3.963 4.120 -0.007 0.000 0.259 417 V C 1.436 177.152 176.094 -0.630 0.000 1.133 417 V CA 1.368 62.848 62.300 -1.367 0.000 1.128 417 V CB -0.548 30.465 31.823 -1.351 0.000 0.757 417 V HN 0.494 nan 8.190 nan 0.000 0.469 418 H N -0.411 118.347 119.070 -0.520 0.000 2.260 418 H HA -0.266 4.286 4.556 -0.007 0.000 0.288 418 H C 1.954 177.093 175.328 -0.316 0.000 1.094 418 H CA 3.094 58.836 56.048 -0.510 0.000 1.197 418 H CB -0.782 28.526 29.762 -0.756 0.000 1.346 418 H HN 0.541 nan 8.280 nan 0.000 0.486 419 W N 0.417 121.582 121.300 -0.225 0.000 2.342 419 W HA -0.055 4.600 4.660 -0.007 0.000 0.297 419 W C 2.830 179.302 176.519 -0.078 0.000 1.213 419 W CA 1.132 58.270 57.345 -0.344 0.000 1.251 419 W CB -1.221 28.216 29.460 -0.038 0.000 1.136 419 W HN 0.319 nan 8.180 nan 0.000 0.526 420 A N 0.269 123.202 122.820 0.187 0.000 1.972 420 A HA -0.011 4.304 4.320 -0.007 0.000 0.219 420 A C 2.341 179.980 177.584 0.092 0.000 1.169 420 A CA 1.910 54.075 52.037 0.213 0.000 0.635 420 A CB -1.208 17.847 19.000 0.093 0.000 0.810 420 A HN 0.251 nan 8.150 nan 0.000 0.446 421 G N -2.060 106.708 108.800 -0.052 0.000 2.920 421 G HA2 0.359 4.315 3.960 -0.007 0.000 0.208 421 G HA3 0.359 4.315 3.960 -0.007 0.000 0.208 421 G C 1.131 176.033 174.900 0.004 0.000 1.159 421 G CA 0.506 45.565 45.100 -0.068 0.000 0.784 421 G HN 1.626 nan 8.290 nan 0.000 0.535 422 G N -0.086 108.761 108.800 0.077 0.000 2.136 422 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.242 422 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.242 422 G C 0.435 175.442 174.900 0.178 0.000 0.989 422 G CA 0.122 45.356 45.100 0.225 0.000 0.682 422 G HN 0.498 nan 8.290 nan 0.000 0.522 423 L N 0.688 121.859 121.223 -0.087 0.000 2.387 423 L HA 0.502 4.838 4.340 -0.007 0.000 0.267 423 L C -0.037 176.772 176.870 -0.102 0.000 1.197 423 L CA -0.355 54.393 54.840 -0.153 0.000 1.070 423 L CB -0.350 41.346 42.059 -0.604 0.000 1.349 423 L HN 0.053 nan 8.230 nan 0.000 0.422 424 F N 0.277 120.439 119.950 0.355 0.000 2.443 424 F HA 0.572 5.094 4.527 -0.007 0.000 0.335 424 F C 1.220 177.220 175.800 0.335 0.000 1.104 424 F CA -0.366 57.898 58.000 0.440 0.000 1.013 424 F CB 1.973 41.267 39.000 0.491 0.000 1.136 424 F HN 0.460 nan 8.300 nan 0.000 0.470 425 G N 1.915 111.029 108.800 0.523 0.000 2.136 425 G HA2 -0.383 3.573 3.960 -0.007 0.000 0.242 425 G HA3 -0.383 3.573 3.960 -0.007 0.000 0.242 425 G C 0.300 175.346 174.900 0.243 0.000 0.989 425 G CA 0.659 45.880 45.100 0.203 0.000 0.682 425 G HN 0.744 nan 8.290 nan 0.000 0.522 426 Y N -0.438 119.837 120.300 -0.041 0.000 2.314 426 Y HA 0.410 4.956 4.550 -0.007 0.000 0.294 426 Y C 2.531 178.368 175.900 -0.105 0.000 1.139 426 Y CA 1.325 59.168 58.100 -0.428 0.000 1.162 426 Y CB -0.108 37.887 38.460 -0.776 0.000 1.121 426 Y HN 0.158 nan 8.280 nan 0.000 0.529 427 F N 1.066 121.262 119.950 0.410 0.000 2.111 427 F HA -0.269 4.254 4.527 -0.007 0.000 0.300 427 F C -0.640 175.375 175.800 0.358 0.000 1.088 427 F CA 1.552 59.818 58.000 0.444 0.000 1.243 427 F CB -1.680 37.503 39.000 0.306 0.000 0.996 427 F HN 0.176 nan 8.300 nan 0.000 0.483 428 P HA -0.179 nan 4.420 nan 0.000 0.219 428 P C 1.570 179.020 177.300 0.249 0.000 1.146 428 P CA 2.287 65.628 63.100 0.402 0.000 0.808 428 P CB -0.446 31.461 31.700 0.345 0.000 0.779 429 T N -4.378 110.205 114.554 0.049 0.000 2.833 429 T HA -0.239 4.107 4.350 -0.007 0.000 0.269 429 T C 1.601 176.263 174.700 -0.064 0.000 1.054 429 T CA 1.181 63.219 62.100 -0.103 0.000 1.135 429 T CB -1.503 67.165 68.868 -0.333 0.000 0.869 429 T HN 0.119 nan 8.240 nan 0.000 0.466 430 Y N 2.032 122.408 120.300 0.126 0.000 2.181 430 Y HA -0.100 4.445 4.550 -0.007 0.000 0.288 430 Y C 3.227 179.183 175.900 0.095 0.000 1.146 430 Y CA 1.603 59.819 58.100 0.193 0.000 1.164 430 Y CB -0.946 37.757 38.460 0.405 0.000 0.982 430 Y HN 0.215 nan 8.280 nan 0.000 0.515 431 T N 0.529 115.231 114.554 0.246 0.000 2.777 431 T HA -0.138 4.208 4.350 -0.007 0.000 0.266 431 T C 1.996 176.530 174.700 -0.278 0.000 1.040 431 T CA 1.198 63.279 62.100 -0.032 0.000 1.141 431 T CB -0.518 68.288 68.868 -0.103 0.000 0.868 431 T HN 0.224 nan 8.240 nan 0.000 0.444 432 L N 0.759 121.821 121.223 -0.269 0.000 2.079 432 L HA -0.066 4.270 4.340 -0.007 0.000 0.210 432 L C 2.991 179.451 176.870 -0.682 0.000 1.081 432 L CA 1.397 55.872 54.840 -0.608 0.000 0.752 432 L CB -1.099 40.653 42.059 -0.512 0.000 0.896 432 L HN 0.358 nan 8.230 nan 0.000 0.433 433 G N -0.056 108.572 108.800 -0.287 0.000 2.418 433 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.217 433 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.217 433 G C 1.421 176.214 174.900 -0.178 0.000 1.158 433 G CA 0.694 45.721 45.100 -0.122 0.000 0.771 433 G HN 0.332 nan 8.290 nan 0.000 0.545 434 N N 0.470 118.994 118.700 -0.293 0.000 2.188 434 N HA -0.012 4.723 4.740 -0.007 0.000 0.184 434 N C 2.338 177.479 175.510 -0.615 0.000 1.018 434 N CA 0.739 53.494 53.050 -0.492 0.000 0.858 434 N CB -0.226 37.799 38.487 -0.770 0.000 0.989 434 N HN 0.302 nan 8.380 nan 0.000 0.426 435 L N -0.194 120.678 121.223 -0.585 0.000 2.056 435 L HA -0.133 4.202 4.340 -0.007 0.000 0.207 435 L C 2.145 178.932 176.870 -0.138 0.000 1.078 435 L CA 1.043 55.663 54.840 -0.367 0.000 0.749 435 L CB -0.714 41.127 42.059 -0.363 0.000 0.901 435 L HN 0.093 nan 8.230 nan 0.000 0.433 436 Y N 0.526 120.670 120.300 -0.260 0.000 2.242 436 Y HA -0.114 4.432 4.550 -0.007 0.000 0.291 436 Y C 2.751 178.420 175.900 -0.384 0.000 1.137 436 Y CA 0.361 58.198 58.100 -0.438 0.000 1.181 436 Y CB -1.280 36.909 38.460 -0.451 0.000 0.989 436 Y HN 0.104 nan 8.280 nan 0.000 0.527 437 A N 0.298 123.128 122.820 0.017 0.000 1.892 437 A HA -0.184 4.132 4.320 -0.007 0.000 0.218 437 A C 2.549 180.210 177.584 0.128 0.000 1.188 437 A CA 2.367 54.474 52.037 0.117 0.000 0.631 437 A CB -1.178 17.838 19.000 0.027 0.000 0.822 437 A HN 0.383 nan 8.150 nan 0.000 0.447 438 A N -1.350 121.508 122.820 0.064 0.000 1.930 438 A HA -0.147 4.168 4.320 -0.007 0.000 0.217 438 A C 2.163 179.850 177.584 0.172 0.000 1.175 438 A CA 1.727 53.830 52.037 0.110 0.000 0.627 438 A CB -0.493 18.651 19.000 0.240 0.000 0.815 438 A HN 0.643 nan 8.150 nan 0.000 0.443 439 Q N -1.053 118.806 119.800 0.099 0.000 2.046 439 Q HA -0.112 4.223 4.340 -0.007 0.000 0.200 439 Q C 1.794 177.923 176.000 0.216 0.000 0.975 439 Q CA 1.760 57.616 55.803 0.087 0.000 0.836 439 Q CB -0.264 28.452 28.738 -0.038 0.000 0.896 439 Q HN 0.751 nan 8.270 nan 0.000 0.428 440 F N -0.909 119.182 119.950 0.235 0.000 2.095 440 F HA -0.250 4.273 4.527 -0.007 0.000 0.298 440 F C 2.039 177.989 175.800 0.250 0.000 1.104 440 F CA 0.430 58.623 58.000 0.321 0.000 1.232 440 F CB -0.195 39.022 39.000 0.361 0.000 0.987 440 F HN 0.180 nan 8.300 nan 0.000 0.475 441 F N 1.209 121.316 119.950 0.260 0.000 2.126 441 F HA -0.276 4.246 4.527 -0.007 0.000 0.299 441 F C 2.658 178.416 175.800 -0.070 0.000 1.096 441 F CA 1.954 59.973 58.000 0.032 0.000 1.255 441 F CB -0.652 38.315 39.000 -0.056 0.000 0.997 441 F HN -0.051 nan 8.300 nan 0.000 0.479 442 Q N 0.175 120.075 119.800 0.166 0.000 2.061 442 Q HA -0.308 4.028 4.340 -0.007 0.000 0.204 442 Q C 2.244 178.220 176.000 -0.040 0.000 0.984 442 Q CA 2.064 57.906 55.803 0.064 0.000 0.846 442 Q CB -0.216 28.591 28.738 0.114 0.000 0.902 442 Q HN 0.204 nan 8.270 nan 0.000 0.421 443 K N 0.279 120.698 120.400 0.033 0.000 2.097 443 K HA -0.080 4.235 4.320 -0.007 0.000 0.206 443 K C 1.735 178.214 176.600 -0.202 0.000 1.049 443 K CA 1.475 57.787 56.287 0.042 0.000 0.933 443 K CB -0.563 32.102 32.500 0.275 0.000 0.717 443 K HN 0.319 nan 8.250 nan 0.000 0.442 444 A N 0.901 123.352 122.820 -0.615 0.000 1.902 444 A HA -0.168 4.147 4.320 -0.007 0.000 0.217 444 A C 1.952 179.079 177.584 -0.762 0.000 1.181 444 A CA 1.810 53.081 52.037 -1.277 0.000 0.623 444 A CB -0.507 17.598 19.000 -1.491 0.000 0.818 444 A HN 0.495 nan 8.150 nan 0.000 0.443 445 E N -0.395 119.430 120.200 -0.624 0.000 2.204 445 E HA -0.055 4.290 4.350 -0.007 0.000 0.194 445 E C 2.210 178.642 176.600 -0.280 0.000 0.989 445 E CA 0.738 56.856 56.400 -0.471 0.000 0.824 445 E CB -0.220 29.224 29.700 -0.426 0.000 0.756 445 E HN 0.627 nan 8.360 nan 0.000 0.477 446 A N 1.372 124.066 122.820 -0.210 0.000 1.969 446 A HA -0.180 4.135 4.320 -0.007 0.000 0.218 446 A C 1.821 179.348 177.584 -0.096 0.000 1.169 446 A CA 1.151 53.120 52.037 -0.113 0.000 0.635 446 A CB -0.123 18.844 19.000 -0.055 0.000 0.810 446 A HN 0.145 nan 8.150 nan 0.000 0.445 447 E N -0.628 119.499 120.200 -0.122 0.000 2.166 447 E HA 0.128 4.474 4.350 -0.007 0.000 0.192 447 E C 1.476 178.023 176.600 -0.089 0.000 0.967 447 E CA 0.482 56.848 56.400 -0.056 0.000 0.840 447 E CB -0.020 29.710 29.700 0.050 0.000 0.795 447 E HN 0.563 nan 8.360 nan 0.000 0.470 448 L N -0.047 121.063 121.223 -0.189 0.000 2.554 448 L HA 0.267 4.602 4.340 -0.007 0.000 0.225 448 L C 0.900 177.670 176.870 -0.167 0.000 1.104 448 L CA 0.130 54.873 54.840 -0.162 0.000 0.866 448 L CB 0.212 42.145 42.059 -0.210 0.000 1.047 448 L HN 0.126 nan 8.230 nan 0.000 0.468 449 G N 0.906 109.592 108.800 -0.191 0.000 2.746 449 G HA2 -0.147 3.809 3.960 -0.007 0.000 0.685 449 G HA3 -0.147 3.809 3.960 -0.007 0.000 0.685 449 G C -2.739 172.017 174.900 -0.240 0.000 1.350 449 G CA -1.085 43.911 45.100 -0.174 0.000 0.837 449 G HN -0.038 nan 8.290 nan 0.000 0.564 450 P HA 0.065 nan 4.420 nan 0.000 0.261 450 P C 1.135 178.220 177.300 -0.358 0.000 1.165 450 P CA 0.303 63.250 63.100 -0.254 0.000 0.759 450 P CB 0.359 31.956 31.700 -0.172 0.000 0.772 451 L N 2.034 122.939 121.223 -0.529 0.000 2.307 451 L HA -0.089 4.247 4.340 -0.007 0.000 0.211 451 L C 2.262 178.534 176.870 -0.998 0.000 1.099 451 L CA 0.878 55.206 54.840 -0.853 0.000 0.816 451 L CB -0.580 40.736 42.059 -1.239 0.000 0.952 451 L HN 0.218 nan 8.230 nan 0.000 0.455 452 E N 0.874 120.713 120.200 -0.602 0.000 2.068 452 E HA -0.234 4.111 4.350 -0.007 0.000 0.207 452 E C -0.677 175.792 176.600 -0.219 0.000 1.032 452 E CA 1.844 58.052 56.400 -0.319 0.000 0.839 452 E CB -1.895 27.738 29.700 -0.112 0.000 0.758 452 E HN 0.394 nan 8.360 nan 0.000 0.457 453 P HA -0.159 nan 4.420 nan 0.000 0.218 453 P C 0.833 178.047 177.300 -0.144 0.000 1.148 453 P CA 1.514 64.533 63.100 -0.134 0.000 0.822 453 P CB 0.064 31.690 31.700 -0.122 0.000 0.784 454 R N -0.962 119.409 120.500 -0.215 0.000 2.075 454 R HA 0.049 4.385 4.340 -0.007 0.000 0.226 454 R C 2.690 178.907 176.300 -0.137 0.000 1.114 454 R CA 1.002 57.001 56.100 -0.168 0.000 0.972 454 R CB -0.840 29.358 30.300 -0.170 0.000 0.869 454 R HN 0.283 nan 8.270 nan 0.000 0.437 455 F N 1.207 120.979 119.950 -0.297 0.000 2.171 455 F HA -0.168 4.355 4.527 -0.007 0.000 0.300 455 F C 2.664 178.269 175.800 -0.324 0.000 1.090 455 F CA 0.300 58.039 58.000 -0.435 0.000 1.293 455 F CB -0.263 38.772 39.000 0.059 0.000 1.013 455 F HN 0.129 nan 8.300 nan 0.000 0.486 456 A N 0.434 123.262 122.820 0.015 0.000 2.070 456 A HA -0.156 4.160 4.320 -0.007 0.000 0.220 456 A C 1.933 179.440 177.584 -0.129 0.000 1.159 456 A CA 1.164 53.175 52.037 -0.044 0.000 0.656 456 A CB -0.498 18.490 19.000 -0.019 0.000 0.800 456 A HN 0.351 nan 8.150 nan 0.000 0.453 457 R N -1.638 118.771 120.500 -0.153 0.000 2.362 457 R HA 0.254 4.590 4.340 -0.007 0.000 0.227 457 R C 1.023 177.209 176.300 -0.190 0.000 0.905 457 R CA 0.464 56.476 56.100 -0.147 0.000 1.067 457 R CB 0.135 30.372 30.300 -0.104 0.000 1.078 457 R HN 0.622 nan 8.270 nan 0.000 0.516 458 G N 2.084 110.690 108.800 -0.324 0.000 2.147 458 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.244 458 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.244 458 G C -0.262 174.461 174.900 -0.295 0.000 1.005 458 G CA -0.062 44.863 45.100 -0.292 0.000 0.713 458 G HN 0.413 nan 8.290 nan 0.000 0.515 459 E N -0.269 119.686 120.200 -0.409 0.000 2.136 459 E HA 0.482 4.827 4.350 -0.007 0.000 0.246 459 E C 0.489 177.040 176.600 -0.082 0.000 1.017 459 E CA -0.632 55.682 56.400 -0.143 0.000 0.883 459 E CB 0.015 29.677 29.700 -0.064 0.000 1.199 459 E HN 0.447 nan 8.360 nan 0.000 0.447 460 F N 0.305 120.469 119.950 0.356 0.000 2.714 460 F HA 0.023 4.545 4.527 -0.007 0.000 0.294 460 F C 2.360 178.447 175.800 0.478 0.000 1.120 460 F CA -0.120 58.178 58.000 0.495 0.000 1.398 460 F CB 0.342 39.643 39.000 0.501 0.000 1.120 460 F HN 0.277 nan 8.300 nan 0.000 0.589 461 Q N 1.481 121.557 119.800 0.459 0.000 2.124 461 Q HA -0.106 4.230 4.340 -0.007 0.000 0.202 461 Q C -0.806 175.371 176.000 0.295 0.000 0.977 461 Q CA 1.955 57.955 55.803 0.329 0.000 0.850 461 Q CB -1.402 27.465 28.738 0.216 0.000 0.901 461 Q HN 0.153 nan 8.270 nan 0.000 0.429 462 P HA -0.129 nan 4.420 nan 0.000 0.215 462 P C 0.866 178.357 177.300 0.318 0.000 1.157 462 P CA 1.004 64.245 63.100 0.235 0.000 0.863 462 P CB -0.234 31.569 31.700 0.172 0.000 0.787 463 F N 0.336 120.438 119.950 0.253 0.000 2.134 463 F HA -0.138 4.384 4.527 -0.007 0.000 0.299 463 F C 1.926 177.962 175.800 0.393 0.000 1.097 463 F CA 1.063 59.221 58.000 0.263 0.000 1.264 463 F CB -1.161 38.030 39.000 0.319 0.000 1.001 463 F HN -0.238 nan 8.300 nan 0.000 0.479 464 L N 0.920 122.321 121.223 0.297 0.000 1.994 464 L HA -0.207 4.128 4.340 -0.007 0.000 0.208 464 L C 2.044 178.941 176.870 0.046 0.000 1.071 464 L CA 2.179 57.137 54.840 0.196 0.000 0.745 464 L CB -1.318 40.934 42.059 0.321 0.000 0.892 464 L HN 0.063 nan 8.230 nan 0.000 0.431 465 D N -1.244 119.222 120.400 0.110 0.000 2.158 465 D HA -0.285 4.351 4.640 -0.007 0.000 0.197 465 D C 1.794 178.095 176.300 0.003 0.000 0.995 465 D CA 1.622 55.655 54.000 0.055 0.000 0.846 465 D CB -0.484 40.371 40.800 0.093 0.000 0.941 465 D HN 0.613 nan 8.370 nan 0.000 0.456 466 W N 1.726 122.945 121.300 -0.134 0.000 2.335 466 W HA -0.253 4.403 4.660 -0.007 0.000 0.311 466 W C 2.564 178.897 176.519 -0.309 0.000 1.213 466 W CA 3.038 60.280 57.345 -0.173 0.000 1.274 466 W CB -0.618 28.770 29.460 -0.119 0.000 1.148 466 W HN 0.043 nan 8.180 nan 0.000 0.498 467 T N -1.193 113.222 114.554 -0.232 0.000 2.833 467 T HA -0.166 4.179 4.350 -0.007 0.000 0.269 467 T C 1.783 175.953 174.700 -0.883 0.000 1.054 467 T CA 1.424 63.161 62.100 -0.606 0.000 1.135 467 T CB -0.342 68.197 68.868 -0.549 0.000 0.869 467 T HN 0.031 nan 8.240 nan 0.000 0.466 468 R N 1.718 121.854 120.500 -0.605 0.000 2.061 468 R HA 0.336 4.672 4.340 -0.007 0.000 0.230 468 R C 2.951 179.087 176.300 -0.274 0.000 1.140 468 R CA 1.647 57.518 56.100 -0.381 0.000 0.940 468 R CB -1.265 28.966 30.300 -0.114 0.000 0.839 468 R HN 0.543 nan 8.270 nan 0.000 0.429 469 A N 0.613 123.264 122.820 -0.283 0.000 1.930 469 A HA -0.129 4.187 4.320 -0.007 0.000 0.217 469 A C 1.921 179.299 177.584 -0.342 0.000 1.175 469 A CA 1.385 53.273 52.037 -0.248 0.000 0.627 469 A CB -0.285 18.588 19.000 -0.213 0.000 0.815 469 A HN 0.199 nan 8.150 nan 0.000 0.443 470 R N -1.333 118.810 120.500 -0.595 0.000 2.173 470 R HA 0.279 4.615 4.340 -0.007 0.000 0.208 470 R C 1.333 177.314 176.300 -0.531 0.000 1.035 470 R CA 1.134 56.838 56.100 -0.659 0.000 1.004 470 R CB -0.058 29.537 30.300 -1.174 0.000 0.917 470 R HN 0.570 nan 8.270 nan 0.000 0.462 471 I N -1.398 118.853 120.570 -0.530 0.000 3.623 471 I HA 0.026 4.192 4.170 -0.007 0.000 0.253 471 I C 1.794 177.891 176.117 -0.034 0.000 1.144 471 I CA -0.025 61.057 61.300 -0.364 0.000 1.461 471 I CB -0.304 37.353 38.000 -0.571 0.000 1.575 471 I HN -0.065 nan 8.210 nan 0.000 0.445 472 H N 1.850 120.835 119.070 -0.141 0.000 2.289 472 H HA -0.109 4.443 4.556 -0.007 0.000 0.296 472 H C 2.272 177.657 175.328 0.096 0.000 1.091 472 H CA 1.644 57.758 56.048 0.108 0.000 1.274 472 H CB -0.906 28.923 29.762 0.111 0.000 1.364 472 H HN 0.369 nan 8.280 nan 0.000 0.490 473 A N 1.358 124.261 122.820 0.138 0.000 2.076 473 A HA -0.165 4.151 4.320 -0.007 0.000 0.220 473 A C 2.048 179.671 177.584 0.064 0.000 1.160 473 A CA 1.573 53.660 52.037 0.083 0.000 0.653 473 A CB -0.176 18.837 19.000 0.020 0.000 0.801 473 A HN 0.319 nan 8.150 nan 0.000 0.455 474 E N -0.564 119.674 120.200 0.062 0.000 2.427 474 E HA 0.147 4.493 4.350 -0.007 0.000 0.196 474 E C 1.648 178.261 176.600 0.023 0.000 1.028 474 E CA 0.603 57.033 56.400 0.049 0.000 0.864 474 E CB -0.735 29.044 29.700 0.132 0.000 0.813 474 E HN 0.634 nan 8.360 nan 0.000 0.514 475 G N 1.497 110.347 108.800 0.082 0.000 2.652 475 G HA2 -0.357 3.599 3.960 -0.007 0.000 0.318 475 G HA3 -0.357 3.599 3.960 -0.007 0.000 0.318 475 G C 0.715 175.639 174.900 0.039 0.000 1.295 475 G CA 0.700 45.828 45.100 0.048 0.000 0.999 475 G HN 0.312 nan 8.290 nan 0.000 0.548 476 S N 0.496 116.169 115.700 -0.045 0.000 2.561 476 S HA 0.233 4.699 4.470 -0.007 0.000 0.245 476 S C 1.733 176.255 174.600 -0.130 0.000 1.001 476 S CA 0.673 58.846 58.200 -0.044 0.000 1.002 476 S CB 0.503 63.666 63.200 -0.063 0.000 0.805 476 S HN 0.632 nan 8.310 nan 0.000 0.458 477 R N 0.665 121.031 120.500 -0.223 0.000 2.127 477 R HA -0.034 4.302 4.340 -0.007 0.000 0.238 477 R C -0.642 175.310 176.300 -0.580 0.000 1.134 477 R CA 1.321 57.132 56.100 -0.481 0.000 0.975 477 R CB 0.093 29.984 30.300 -0.682 0.000 0.865 477 R HN 0.270 nan 8.270 nan 0.000 0.447 478 F N 0.065 119.995 119.950 -0.033 0.000 2.546 478 F HA 0.452 4.975 4.527 -0.007 0.000 0.320 478 F C 0.302 176.101 175.800 -0.001 0.000 1.076 478 F CA -1.132 56.856 58.000 -0.021 0.000 0.928 478 F CB 1.007 39.995 39.000 -0.021 0.000 1.189 478 F HN -0.274 nan 8.300 nan 0.000 0.465 479 R N 3.126 123.751 120.500 0.208 0.000 2.679 479 R HA 0.084 4.419 4.340 -0.007 0.000 0.268 479 R C -1.524 174.853 176.300 0.128 0.000 1.044 479 R CA -1.050 55.129 56.100 0.131 0.000 1.105 479 R CB 0.372 30.733 30.300 0.102 0.000 0.989 479 R HN 0.321 nan 8.270 nan 0.000 0.447 480 P HA -0.227 nan 4.420 nan 0.000 0.216 480 P C 1.073 178.363 177.300 -0.017 0.000 1.153 480 P CA 1.460 64.609 63.100 0.081 0.000 0.858 480 P CB 0.048 31.833 31.700 0.142 0.000 0.789 481 R N 0.164 120.677 120.500 0.021 0.000 2.081 481 R HA -0.077 4.258 4.340 -0.007 0.000 0.235 481 R C 2.120 178.398 176.300 -0.036 0.000 1.131 481 R CA 1.404 57.498 56.100 -0.011 0.000 0.960 481 R CB -0.652 29.679 30.300 0.052 0.000 0.856 481 R HN 0.010 nan 8.270 nan 0.000 0.436 482 V N 1.302 121.213 119.914 -0.005 0.000 2.427 482 V HA -0.203 3.913 4.120 -0.007 0.000 0.248 482 V C 2.217 178.227 176.094 -0.139 0.000 1.051 482 V CA 1.265 63.534 62.300 -0.052 0.000 1.048 482 V CB -0.400 31.426 31.823 0.004 0.000 0.666 482 V HN 0.327 nan 8.190 nan 0.000 0.456 483 L N 0.003 121.187 121.223 -0.065 0.000 2.017 483 L HA -0.096 4.240 4.340 -0.007 0.000 0.208 483 L C 2.375 179.230 176.870 -0.026 0.000 1.073 483 L CA 1.855 56.652 54.840 -0.072 0.000 0.745 483 L CB -0.508 41.594 42.059 0.070 0.000 0.894 483 L HN 0.119 nan 8.230 nan 0.000 0.432 484 V N -0.374 119.521 119.914 -0.032 0.000 2.332 484 V HA -0.313 3.802 4.120 -0.007 0.000 0.248 484 V C 2.569 178.663 176.094 -0.000 0.000 1.055 484 V CA 2.126 64.411 62.300 -0.025 0.000 1.038 484 V CB -0.600 30.982 31.823 -0.402 0.000 0.651 484 V HN 0.516 nan 8.190 nan 0.000 0.450 485 E N -0.488 119.678 120.200 -0.057 0.000 2.106 485 E HA -0.167 4.178 4.350 -0.007 0.000 0.192 485 E C 2.495 179.057 176.600 -0.062 0.000 0.984 485 E CA 0.802 57.175 56.400 -0.045 0.000 0.806 485 E CB -0.010 29.658 29.700 -0.052 0.000 0.750 485 E HN 0.513 nan 8.360 nan 0.000 0.458 486 R N -0.293 120.127 120.500 -0.134 0.000 2.115 486 R HA -0.058 4.277 4.340 -0.007 0.000 0.226 486 R C 2.259 178.494 176.300 -0.109 0.000 1.100 486 R CA 0.842 56.832 56.100 -0.183 0.000 0.980 486 R CB 0.060 30.123 30.300 -0.395 0.000 0.875 486 R HN 0.071 nan 8.270 nan 0.000 0.445 487 V N 0.208 120.091 119.914 -0.053 0.000 2.379 487 V HA -0.153 3.962 4.120 -0.007 0.000 0.243 487 V C 2.394 178.567 176.094 0.132 0.000 1.035 487 V CA 2.198 64.496 62.300 -0.003 0.000 1.035 487 V CB -0.194 31.614 31.823 -0.024 0.000 0.673 487 V HN 0.499 nan 8.190 nan 0.000 0.457 488 T N -2.939 111.719 114.554 0.174 0.000 3.057 488 T HA 0.282 4.628 4.350 -0.007 0.000 0.254 488 T C 1.595 176.351 174.700 0.094 0.000 1.094 488 T CA 1.104 63.310 62.100 0.176 0.000 1.088 488 T CB 0.701 69.680 68.868 0.185 0.000 0.934 488 T HN 0.971 nan 8.240 nan 0.000 0.497 489 G N 1.784 110.615 108.800 0.051 0.000 2.179 489 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.260 489 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.260 489 G C -0.207 174.707 174.900 0.023 0.000 0.977 489 G CA 0.334 45.450 45.100 0.027 0.000 0.641 489 G HN 1.017 nan 8.290 nan 0.000 0.533 490 E N -0.578 119.639 120.200 0.028 0.000 2.340 490 E HA 0.776 5.121 4.350 -0.007 0.000 0.273 490 E C 0.119 176.729 176.600 0.016 0.000 0.891 490 E CA -0.667 55.748 56.400 0.025 0.000 0.757 490 E CB 1.571 31.293 29.700 0.037 0.000 1.231 490 E HN 1.011 nan 8.360 nan 0.000 0.439 491 A N 2.810 125.641 122.820 0.019 0.000 2.406 491 A HA 0.373 4.688 4.320 -0.007 0.000 0.243 491 A C -1.979 175.628 177.584 0.038 0.000 1.082 491 A CA -1.108 50.942 52.037 0.022 0.000 0.786 491 A CB -0.537 18.483 19.000 0.034 0.000 1.029 491 A HN 0.605 nan 8.150 nan 0.000 0.495 492 P HA 0.077 nan 4.420 nan 0.000 0.264 492 P C -0.265 177.095 177.300 0.100 0.000 1.183 492 P CA 0.568 63.749 63.100 0.134 0.000 0.763 492 P CB 0.830 32.724 31.700 0.323 0.000 0.807 493 S N 1.216 116.967 115.700 0.085 0.000 2.607 493 S HA 0.609 5.074 4.470 -0.007 0.000 0.273 493 S C 0.502 175.131 174.600 0.049 0.000 1.148 493 S CA -0.113 58.122 58.200 0.060 0.000 0.833 493 S CB 1.266 64.502 63.200 0.060 0.000 1.130 493 S HN 0.365 nan 8.310 nan 0.000 0.470 494 A N 2.122 124.968 122.820 0.044 0.000 2.220 494 A HA 0.260 4.576 4.320 -0.007 0.000 0.211 494 A C 1.887 179.550 177.584 0.131 0.000 1.176 494 A CA 0.074 52.152 52.037 0.069 0.000 0.834 494 A CB -0.272 18.746 19.000 0.030 0.000 0.868 494 A HN 0.824 nan 8.150 nan 0.000 0.488 495 R N 0.634 121.191 120.500 0.095 0.000 2.080 495 R HA -0.123 4.213 4.340 -0.007 0.000 0.236 495 R C -0.661 175.708 176.300 0.115 0.000 1.137 495 R CA 1.800 57.953 56.100 0.089 0.000 0.943 495 R CB -1.752 28.588 30.300 0.065 0.000 0.846 495 R HN 0.408 nan 8.270 nan 0.000 0.431 496 P HA -0.210 nan 4.420 nan 0.000 0.216 496 P C 1.241 178.678 177.300 0.229 0.000 1.150 496 P CA 1.267 64.461 63.100 0.157 0.000 0.843 496 P CB -0.176 31.611 31.700 0.146 0.000 0.787 497 F N 0.823 120.827 119.950 0.090 0.000 2.113 497 F HA -0.102 4.421 4.527 -0.007 0.000 0.297 497 F C 2.324 178.224 175.800 0.165 0.000 1.103 497 F CA 1.200 59.283 58.000 0.140 0.000 1.248 497 F CB -1.160 37.879 39.000 0.065 0.000 0.999 497 F HN -0.295 nan 8.300 nan 0.000 0.475 498 L N -0.154 121.081 121.223 0.021 0.000 2.046 498 L HA -0.209 4.126 4.340 -0.007 0.000 0.208 498 L C 2.770 179.589 176.870 -0.085 0.000 1.077 498 L CA 1.229 56.005 54.840 -0.107 0.000 0.747 498 L CB -1.229 40.825 42.059 -0.009 0.000 0.896 498 L HN 0.233 nan 8.230 nan 0.000 0.432 499 A N -0.497 122.329 122.820 0.010 0.000 1.940 499 A HA -0.294 4.022 4.320 -0.007 0.000 0.219 499 A C 2.197 179.798 177.584 0.028 0.000 1.176 499 A CA 1.819 53.871 52.037 0.025 0.000 0.631 499 A CB -0.874 18.165 19.000 0.065 0.000 0.814 499 A HN 0.538 nan 8.150 nan 0.000 0.446 500 Y N 0.470 120.729 120.300 -0.068 0.000 2.163 500 Y HA -0.119 4.426 4.550 -0.007 0.000 0.288 500 Y C 1.861 177.699 175.900 -0.103 0.000 1.136 500 Y CA 1.682 59.736 58.100 -0.075 0.000 1.147 500 Y CB -0.464 37.955 38.460 -0.068 0.000 0.987 500 Y HN 0.191 nan 8.280 nan 0.000 0.509 501 L N 0.216 121.097 121.223 -0.569 0.000 2.017 501 L HA -0.203 4.133 4.340 -0.007 0.000 0.208 501 L C 2.496 179.260 176.870 -0.176 0.000 1.073 501 L CA 1.891 56.427 54.840 -0.507 0.000 0.745 501 L CB -0.656 41.102 42.059 -0.501 0.000 0.894 501 L HN 0.279 nan 8.230 nan 0.000 0.432 502 E N 0.172 120.284 120.200 -0.147 0.000 2.049 502 E HA -0.309 4.037 4.350 -0.007 0.000 0.198 502 E C 2.157 178.725 176.600 -0.054 0.000 1.007 502 E CA 1.635 57.995 56.400 -0.065 0.000 0.809 502 E CB -0.113 29.555 29.700 -0.054 0.000 0.749 502 E HN 0.331 nan 8.360 nan 0.000 0.450 503 K N 1.513 121.866 120.400 -0.078 0.000 1.991 503 K HA -0.255 4.061 4.320 -0.007 0.000 0.212 503 K C 2.260 178.793 176.600 -0.112 0.000 1.049 503 K CA 1.825 58.072 56.287 -0.068 0.000 0.932 503 K CB -0.116 32.362 32.500 -0.037 0.000 0.717 503 K HN -0.096 nan 8.250 nan 0.000 0.441 504 K N -0.494 119.780 120.400 -0.209 0.000 2.032 504 K HA -0.204 4.112 4.320 -0.007 0.000 0.209 504 K C 1.968 178.316 176.600 -0.420 0.000 1.048 504 K CA 1.882 57.970 56.287 -0.331 0.000 0.927 504 K CB -0.210 31.962 32.500 -0.548 0.000 0.712 504 K HN 0.260 nan 8.250 nan 0.000 0.441 505 Y N -0.143 120.086 120.300 -0.118 0.000 2.475 505 Y HA 0.090 4.636 4.550 -0.007 0.000 0.289 505 Y C 2.225 178.138 175.900 0.021 0.000 1.121 505 Y CA 0.619 58.717 58.100 -0.003 0.000 1.257 505 Y CB -0.028 38.425 38.460 -0.012 0.000 1.026 505 Y HN 0.192 nan 8.280 nan 0.000 0.555 506 A N 0.166 123.021 122.820 0.059 0.000 1.933 506 A HA -0.120 4.196 4.320 -0.007 0.000 0.218 506 A C 2.354 179.926 177.584 -0.019 0.000 1.175 506 A CA 1.726 53.781 52.037 0.030 0.000 0.628 506 A CB -0.959 18.040 19.000 -0.003 0.000 0.814 506 A HN 0.373 nan 8.150 nan 0.000 0.444 507 A N -0.804 121.972 122.820 -0.073 0.000 2.016 507 A HA 0.213 4.528 4.320 -0.007 0.000 0.217 507 A C 2.079 179.536 177.584 -0.210 0.000 1.162 507 A CA 1.068 53.034 52.037 -0.119 0.000 0.662 507 A CB -0.331 18.601 19.000 -0.114 0.000 0.812 507 A HN 0.451 nan 8.150 nan 0.000 0.450 508 L N -2.288 118.781 121.223 -0.258 0.000 2.145 508 L HA 0.095 4.431 4.340 -0.007 0.000 0.201 508 L C 0.970 177.431 176.870 -0.683 0.000 1.075 508 L CA 0.444 54.940 54.840 -0.573 0.000 0.773 508 L CB -0.357 41.390 42.059 -0.520 0.000 0.936 508 L HN 0.372 nan 8.230 nan 0.000 0.451 509 Y N 0.000 120.208 120.300 -0.153 0.000 2.660 509 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 509 Y CA 0.000 58.078 58.100 -0.036 0.000 1.940 509 Y CB 0.000 38.509 38.460 0.082 0.000 1.050 509 Y HN 0.000 nan 8.280 nan 0.000 0.758