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 3c1y_1_A DATA FIRST_RESID 7 DATA SEQUENCE VPQELIEKIK LISPGTELRK ALDDIINANF GALIFLVDDP KKYEDVIQGG DATA SEQUENCE FWLDTDFSAE KLYELSKMDG AIVLSEDITK IYYANVHLVP DPTIPTGETG DATA SEQUENCE TRHRTAERLA KQTGKVVIAV SRRRNIISLY YKNYKYVVNQ VDFLISKVTQ DATA SEQUENCE AISTLEKYKD NFNKLLSELE VLELENRVTL ADVVRTLAKG FELLRIVEEI DATA SEQUENCE RPYIVELGEE GRLARMQLRE LTEDVDDLLV LLIMDYSSEE VEEETAQNIL DATA SEQUENCE QDFITRREPS PISISRVLGY DVQQAAQLDD VLVSARGYRL LKTVARIPLS DATA SEQUENCE IGYNVVRMFK TLDQISKASV EDLKKVEGIG EKRARAISES ISSLKHRKT 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.063 176.094 -0.052 0.000 1.182 7 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 7 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 8 P HA 0.070 nan 4.420 nan 0.000 0.264 8 P C 0.733 177.962 177.300 -0.118 0.000 1.179 8 P CA 0.110 63.161 63.100 -0.081 0.000 0.763 8 P CB 0.709 32.344 31.700 -0.107 0.000 0.806 9 Q N 2.300 122.060 119.800 -0.067 0.000 2.181 9 Q HA -0.235 4.105 4.340 -0.001 0.000 0.205 9 Q C 1.821 177.772 176.000 -0.080 0.000 0.980 9 Q CA 1.875 57.638 55.803 -0.068 0.000 0.862 9 Q CB -0.434 28.283 28.738 -0.035 0.000 0.905 9 Q HN 0.597 nan 8.270 nan 0.000 0.429 10 E N -0.936 119.229 120.200 -0.057 0.000 2.058 10 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 10 E C 1.736 178.296 176.600 -0.066 0.000 0.997 10 E CA 1.335 57.737 56.400 0.004 0.000 0.801 10 E CB -0.214 29.544 29.700 0.097 0.000 0.746 10 E HN 0.403 nan 8.360 nan 0.000 0.450 11 L N 0.918 122.012 121.223 -0.215 0.000 2.093 11 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 11 L C 2.065 178.755 176.870 -0.300 0.000 1.085 11 L CA 1.371 56.034 54.840 -0.294 0.000 0.755 11 L CB -0.315 41.451 42.059 -0.488 0.000 0.904 11 L HN 0.237 nan 8.230 nan 0.000 0.435 12 I N -0.373 120.040 120.570 -0.261 0.000 2.194 12 I HA -0.280 3.890 4.170 -0.001 0.000 0.246 12 I C 2.380 178.368 176.117 -0.216 0.000 1.093 12 I CA 1.112 62.264 61.300 -0.247 0.000 1.355 12 I CB -0.497 37.400 38.000 -0.172 0.000 1.046 12 I HN 0.312 nan 8.210 nan 0.000 0.413 13 E N 0.979 121.069 120.200 -0.183 0.000 2.077 13 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 13 E C 2.152 178.628 176.600 -0.206 0.000 0.989 13 E CA 1.081 57.382 56.400 -0.164 0.000 0.800 13 E CB -0.217 29.405 29.700 -0.130 0.000 0.746 13 E HN 0.409 nan 8.360 nan 0.000 0.452 14 K N 0.694 120.923 120.400 -0.284 0.000 2.057 14 K HA -0.006 4.313 4.320 -0.001 0.000 0.206 14 K C 2.320 178.776 176.600 -0.240 0.000 1.050 14 K CA 0.532 56.629 56.287 -0.316 0.000 0.935 14 K CB -0.512 31.690 32.500 -0.496 0.000 0.715 14 K HN 0.231 nan 8.250 nan 0.000 0.439 15 I N 1.262 121.672 120.570 -0.267 0.000 2.423 15 I HA -0.269 3.900 4.170 -0.001 0.000 0.254 15 I C 2.024 178.036 176.117 -0.175 0.000 1.151 15 I CA 1.212 62.358 61.300 -0.257 0.000 1.421 15 I CB -0.262 37.470 38.000 -0.446 0.000 1.079 15 I HN 0.147 nan 8.210 nan 0.000 0.431 16 K N 0.800 121.101 120.400 -0.164 0.000 2.211 16 K HA -0.080 4.240 4.320 -0.001 0.000 0.203 16 K C 2.037 178.577 176.600 -0.100 0.000 1.050 16 K CA 1.001 57.218 56.287 -0.117 0.000 0.945 16 K CB -0.098 32.337 32.500 -0.108 0.000 0.732 16 K HN 0.346 nan 8.250 nan 0.000 0.451 17 L N 0.973 122.125 121.223 -0.118 0.000 2.191 17 L HA -0.120 4.219 4.340 -0.001 0.000 0.212 17 L C 1.947 178.768 176.870 -0.083 0.000 1.103 17 L CA 1.041 55.814 54.840 -0.112 0.000 0.769 17 L CB -0.385 41.593 42.059 -0.135 0.000 0.908 17 L HN 0.286 nan 8.230 nan 0.000 0.438 18 I N -4.837 115.695 120.570 -0.064 0.000 3.762 18 I HA 0.277 4.447 4.170 -0.001 0.000 0.333 18 I C 0.183 176.295 176.117 -0.010 0.000 1.566 18 I CA -0.342 60.943 61.300 -0.025 0.000 1.129 18 I CB 0.345 38.342 38.000 -0.005 0.000 1.218 18 I HN -0.128 nan 8.210 nan 0.000 0.456 19 S N 2.432 118.117 115.700 -0.024 0.000 2.610 19 S HA 0.429 4.898 4.470 -0.001 0.000 0.273 19 S C -2.350 172.252 174.600 0.003 0.000 1.274 19 S CA -0.867 57.327 58.200 -0.010 0.000 1.023 19 S CB 0.735 63.918 63.200 -0.027 0.000 0.962 19 S HN 0.133 nan 8.310 nan 0.000 0.523 20 P HA 0.155 nan 4.420 nan 0.000 0.260 20 P C 0.874 178.180 177.300 0.010 0.000 1.172 20 P CA 1.085 64.196 63.100 0.018 0.000 0.760 20 P CB 0.132 31.847 31.700 0.024 0.000 0.773 21 G N 1.681 110.487 108.800 0.011 0.000 2.428 21 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.199 21 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.199 21 G C 0.276 175.182 174.900 0.008 0.000 1.005 21 G CA 0.124 45.228 45.100 0.007 0.000 0.671 21 G HN 0.753 nan 8.290 nan 0.000 0.485 22 T N -0.689 113.869 114.554 0.008 0.000 2.904 22 T HA 0.620 4.970 4.350 -0.001 0.000 0.290 22 T C 1.110 175.837 174.700 0.045 0.000 1.018 22 T CA 0.370 62.476 62.100 0.010 0.000 1.075 22 T CB 1.956 70.814 68.868 -0.017 0.000 0.986 22 T HN -0.023 nan 8.240 nan 0.000 0.523 23 E N 0.448 120.696 120.200 0.080 0.000 2.106 23 E HA -0.066 4.284 4.350 -0.001 0.000 0.192 23 E C 1.869 178.608 176.600 0.233 0.000 0.984 23 E CA 0.563 57.064 56.400 0.167 0.000 0.806 23 E CB -0.431 29.435 29.700 0.278 0.000 0.750 23 E HN 0.637 nan 8.360 nan 0.000 0.458 24 L N 1.418 122.740 121.223 0.164 0.000 2.012 24 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 24 L C 2.412 179.358 176.870 0.127 0.000 1.073 24 L CA 1.798 56.729 54.840 0.152 0.000 0.748 24 L CB -0.462 41.556 42.059 -0.069 0.000 0.891 24 L HN -0.055 nan 8.230 nan 0.000 0.431 25 R N 0.284 120.825 120.500 0.069 0.000 2.096 25 R HA -0.191 4.148 4.340 -0.001 0.000 0.235 25 R C 2.339 178.680 176.300 0.067 0.000 1.127 25 R CA 1.948 58.083 56.100 0.059 0.000 0.968 25 R CB -0.596 29.724 30.300 0.035 0.000 0.861 25 R HN 0.500 nan 8.270 nan 0.000 0.440 26 K N -0.647 119.794 120.400 0.069 0.000 2.097 26 K HA -0.067 4.252 4.320 -0.001 0.000 0.206 26 K C 1.775 178.409 176.600 0.056 0.000 1.049 26 K CA 1.423 57.739 56.287 0.048 0.000 0.933 26 K CB -0.197 32.328 32.500 0.041 0.000 0.717 26 K HN 0.245 nan 8.250 nan 0.000 0.442 27 A N 1.035 123.921 122.820 0.110 0.000 1.897 27 A HA -0.065 4.254 4.320 -0.001 0.000 0.215 27 A C 2.054 179.735 177.584 0.162 0.000 1.181 27 A CA 0.999 53.121 52.037 0.143 0.000 0.620 27 A CB -0.510 18.616 19.000 0.211 0.000 0.821 27 A HN 0.286 nan 8.150 nan 0.000 0.443 28 L N -0.333 120.975 121.223 0.142 0.000 2.131 28 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 28 L C 1.948 178.879 176.870 0.100 0.000 1.092 28 L CA 1.305 56.222 54.840 0.128 0.000 0.759 28 L CB -0.642 41.479 42.059 0.103 0.000 0.903 28 L HN 0.336 nan 8.230 nan 0.000 0.435 29 D N -0.076 120.367 120.400 0.071 0.000 2.117 29 D HA -0.175 4.464 4.640 -0.001 0.000 0.198 29 D C 1.741 178.058 176.300 0.029 0.000 0.982 29 D CA 1.173 55.199 54.000 0.042 0.000 0.828 29 D CB -0.115 40.699 40.800 0.023 0.000 0.967 29 D HN 0.260 nan 8.370 nan 0.000 0.464 30 D N 0.422 120.838 120.400 0.027 0.000 2.117 30 D HA -0.060 4.580 4.640 -0.001 0.000 0.197 30 D C 2.282 178.666 176.300 0.140 0.000 0.987 30 D CA 0.320 54.312 54.000 -0.013 0.000 0.829 30 D CB -0.204 40.485 40.800 -0.185 0.000 0.961 30 D HN 0.223 nan 8.370 nan 0.000 0.460 31 I N 0.392 121.112 120.570 0.250 0.000 2.163 31 I HA -0.252 3.918 4.170 -0.001 0.000 0.243 31 I C 2.309 178.464 176.117 0.064 0.000 1.085 31 I CA 0.790 62.239 61.300 0.248 0.000 1.347 31 I CB -0.132 38.022 38.000 0.257 0.000 1.044 31 I HN 0.005 nan 8.210 nan 0.000 0.408 32 I N 0.686 121.290 120.570 0.057 0.000 2.226 32 I HA -0.311 3.859 4.170 -0.001 0.000 0.245 32 I C 2.270 178.366 176.117 -0.035 0.000 1.100 32 I CA 1.600 62.911 61.300 0.019 0.000 1.374 32 I CB -0.475 37.544 38.000 0.032 0.000 1.057 32 I HN 0.309 nan 8.210 nan 0.000 0.413 33 N N 1.150 119.825 118.700 -0.043 0.000 2.289 33 N HA -0.130 4.610 4.740 -0.001 0.000 0.184 33 N C 1.490 176.914 175.510 -0.143 0.000 1.016 33 N CA 1.383 54.391 53.050 -0.070 0.000 0.872 33 N CB 0.025 38.475 38.487 -0.060 0.000 0.973 33 N HN 0.320 nan 8.380 nan 0.000 0.433 34 A N -0.448 122.211 122.820 -0.269 0.000 2.275 34 A HA 0.192 4.511 4.320 -0.001 0.000 0.212 34 A C 0.436 177.661 177.584 -0.598 0.000 1.201 34 A CA -0.022 51.661 52.037 -0.591 0.000 0.843 34 A CB -0.104 18.160 19.000 -1.227 0.000 0.873 34 A HN 0.390 nan 8.150 nan 0.000 0.492 35 N N -1.267 117.266 118.700 -0.277 0.000 2.741 35 N HA -0.152 4.588 4.740 -0.001 0.000 0.251 35 N C -0.694 174.840 175.510 0.039 0.000 1.112 35 N CA 1.044 54.039 53.050 -0.091 0.000 0.750 35 N CB -1.721 36.739 38.487 -0.043 0.000 1.119 35 N HN 0.409 nan 8.380 nan 0.000 0.561 36 F N 0.761 120.733 119.950 0.036 0.000 2.378 36 F HA 0.611 5.138 4.527 -0.001 0.000 0.319 36 F C 1.841 177.656 175.800 0.024 0.000 1.155 36 F CA -0.606 57.398 58.000 0.007 0.000 1.157 36 F CB 0.156 39.134 39.000 -0.037 0.000 1.252 36 F HN -0.040 nan 8.300 nan 0.000 0.550 37 G N -0.742 108.192 108.800 0.224 0.000 2.552 37 G HA2 0.727 4.686 3.960 -0.001 0.000 0.318 37 G HA3 0.727 4.686 3.960 -0.001 0.000 0.318 37 G C -1.720 173.251 174.900 0.119 0.000 1.240 37 G CA -0.440 44.741 45.100 0.137 0.000 1.002 37 G HN 0.912 nan 8.290 nan 0.000 0.493 38 A N -1.093 121.778 122.820 0.084 0.000 2.594 38 A HA 0.626 4.945 4.320 -0.001 0.000 0.296 38 A C -2.025 175.585 177.584 0.044 0.000 1.061 38 A CA -0.438 51.645 52.037 0.077 0.000 0.689 38 A CB 1.911 20.976 19.000 0.108 0.000 1.280 38 A HN 1.513 nan 8.150 nan 0.000 0.406 39 L N 2.506 123.759 121.223 0.051 0.000 2.555 39 L HA 0.716 5.056 4.340 -0.001 0.000 0.264 39 L C -1.661 175.262 176.870 0.089 0.000 0.972 39 L CA -0.074 54.788 54.840 0.036 0.000 0.876 39 L CB 0.989 43.047 42.059 -0.002 0.000 1.216 39 L HN 0.597 nan 8.230 nan 0.000 0.415 40 I N 4.780 125.421 120.570 0.118 0.000 2.406 40 I HA 0.394 4.563 4.170 -0.001 0.000 0.290 40 I C -1.218 175.041 176.117 0.237 0.000 0.999 40 I CA -0.659 60.740 61.300 0.166 0.000 1.124 40 I CB 1.856 39.939 38.000 0.140 0.000 1.289 40 I HN 0.454 nan 8.210 nan 0.000 0.441 41 F N 7.775 127.760 119.950 0.058 0.000 2.426 41 F HA 0.562 5.088 4.527 -0.001 0.000 0.348 41 F C -1.230 174.597 175.800 0.044 0.000 1.124 41 F CA -1.381 56.640 58.000 0.036 0.000 1.008 41 F CB 1.177 40.190 39.000 0.021 0.000 1.139 41 F HN 0.155 nan 8.300 nan 0.000 0.452 42 L N 7.471 128.666 121.223 -0.048 0.000 2.262 42 L HA 0.591 4.931 4.340 -0.001 0.000 0.288 42 L C -0.726 175.898 176.870 -0.411 0.000 1.035 42 L CA -0.640 54.088 54.840 -0.188 0.000 0.820 42 L CB 1.139 43.154 42.059 -0.074 0.000 1.204 42 L HN 0.459 nan 8.230 nan 0.000 0.424 43 V N -0.708 118.967 119.914 -0.400 0.000 2.851 43 V HA 0.568 4.687 4.120 -0.001 0.000 0.307 43 V C -0.032 176.047 176.094 -0.025 0.000 1.129 43 V CA -0.707 61.371 62.300 -0.370 0.000 0.932 43 V CB 2.054 33.404 31.823 -0.788 0.000 1.024 43 V HN 0.425 nan 8.190 nan 0.000 0.426 44 D N 1.455 121.882 120.400 0.046 0.000 2.249 44 D HA 0.076 4.715 4.640 -0.001 0.000 0.205 44 D C 0.247 176.608 176.300 0.102 0.000 0.962 44 D CA 1.725 55.807 54.000 0.137 0.000 0.860 44 D CB 0.430 41.292 40.800 0.103 0.000 0.955 44 D HN 0.907 nan 8.370 nan 0.000 0.505 45 D N -0.845 119.612 120.400 0.096 0.000 2.404 45 D HA 0.197 4.836 4.640 -0.001 0.000 0.267 45 D C -1.993 174.368 176.300 0.102 0.000 1.194 45 D CA -2.006 52.022 54.000 0.047 0.000 0.910 45 D CB 1.611 42.449 40.800 0.063 0.000 1.090 45 D HN -0.222 nan 8.370 nan 0.000 0.511 46 P HA -0.215 nan 4.420 nan 0.000 0.216 46 P C 0.933 178.320 177.300 0.144 0.000 1.154 46 P CA 1.457 64.629 63.100 0.120 0.000 0.865 46 P CB 0.255 32.003 31.700 0.079 0.000 0.789 47 K N 0.094 120.503 120.400 0.015 0.000 2.059 47 K HA -0.226 4.094 4.320 -0.001 0.000 0.212 47 K C 2.134 178.704 176.600 -0.049 0.000 1.050 47 K CA 1.659 57.926 56.287 -0.033 0.000 0.927 47 K CB -0.504 31.954 32.500 -0.071 0.000 0.714 47 K HN 0.126 nan 8.250 nan 0.000 0.447 48 K N 0.265 120.603 120.400 -0.102 0.000 2.362 48 K HA -0.126 4.194 4.320 -0.001 0.000 0.200 48 K C 0.441 176.768 176.600 -0.455 0.000 1.046 48 K CA 1.113 57.217 56.287 -0.304 0.000 0.952 48 K CB 0.160 32.397 32.500 -0.438 0.000 0.753 48 K HN 0.227 nan 8.250 nan 0.000 0.466 49 Y N 0.601 120.929 120.300 0.046 0.000 2.681 49 Y HA 0.117 4.667 4.550 -0.001 0.000 0.267 49 Y C 0.960 176.897 175.900 0.063 0.000 1.166 49 Y CA -0.463 57.695 58.100 0.096 0.000 1.209 49 Y CB 0.379 38.970 38.460 0.218 0.000 1.161 49 Y HN 0.196 nan 8.280 nan 0.000 0.534 50 E N 0.110 120.363 120.200 0.089 0.000 2.401 50 E HA -0.193 4.157 4.350 -0.001 0.000 0.199 50 E C 0.812 177.411 176.600 -0.001 0.000 1.023 50 E CA 1.412 57.829 56.400 0.029 0.000 0.859 50 E CB -0.089 29.605 29.700 -0.009 0.000 0.780 50 E HN 0.513 nan 8.360 nan 0.000 0.523 51 D N 1.607 122.014 120.400 0.011 0.000 2.289 51 D HA -0.119 4.520 4.640 -0.001 0.000 0.207 51 D C 1.954 178.239 176.300 -0.026 0.000 0.966 51 D CA 1.119 55.109 54.000 -0.017 0.000 0.868 51 D CB 0.032 40.820 40.800 -0.019 0.000 0.943 51 D HN 0.331 nan 8.370 nan 0.000 0.514 52 V N -2.113 117.812 119.914 0.018 0.000 3.643 52 V HA 0.368 4.488 4.120 -0.001 0.000 0.280 52 V C 0.896 176.943 176.094 -0.077 0.000 1.351 52 V CA -0.410 61.867 62.300 -0.039 0.000 1.073 52 V CB -0.353 31.460 31.823 -0.016 0.000 0.863 52 V HN -0.027 nan 8.190 nan 0.000 0.436 53 I N 1.834 122.378 120.570 -0.042 0.000 2.354 53 I HA 0.495 4.664 4.170 -0.001 0.000 0.286 53 I C -0.463 175.555 176.117 -0.164 0.000 1.007 53 I CA -0.097 61.135 61.300 -0.112 0.000 1.167 53 I CB 1.512 39.420 38.000 -0.152 0.000 1.320 53 I HN 0.267 nan 8.210 nan 0.000 0.458 54 Q N 3.992 123.705 119.800 -0.145 0.000 2.345 54 Q HA 0.628 4.968 4.340 -0.001 0.000 0.268 54 Q C 0.566 176.524 176.000 -0.070 0.000 1.054 54 Q CA -0.516 55.223 55.803 -0.107 0.000 0.835 54 Q CB 2.527 31.204 28.738 -0.103 0.000 1.339 54 Q HN 0.837 nan 8.270 nan 0.000 0.447 55 G N 1.223 109.987 108.800 -0.060 0.000 2.581 55 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.291 55 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.291 55 G C 0.434 175.289 174.900 -0.074 0.000 1.277 55 G CA -0.017 45.045 45.100 -0.063 0.000 0.959 55 G HN 1.497 nan 8.290 nan 0.000 0.554 56 G N -2.666 106.027 108.800 -0.179 0.000 2.632 56 G HA2 0.285 4.245 3.960 -0.001 0.000 0.224 56 G HA3 0.285 4.245 3.960 -0.001 0.000 0.224 56 G C -0.269 174.448 174.900 -0.305 0.000 1.341 56 G CA 0.272 45.234 45.100 -0.230 0.000 0.880 56 G HN 1.710 nan 8.290 nan 0.000 0.566 57 F N -0.384 119.734 119.950 0.281 0.000 2.482 57 F HA 0.520 5.047 4.527 -0.000 0.000 0.331 57 F C 0.486 176.491 175.800 0.343 0.000 1.115 57 F CA -0.694 57.463 58.000 0.262 0.000 0.955 57 F CB 1.745 40.826 39.000 0.135 0.000 1.136 57 F HN 0.655 nan 8.300 nan 0.000 0.452 58 W N 5.928 127.386 121.300 0.263 0.000 2.388 58 W HA 0.294 4.953 4.660 -0.000 0.000 0.308 58 W C -0.979 175.545 176.519 0.008 0.000 1.263 58 W CA -0.490 56.833 57.345 -0.038 0.000 1.286 58 W CB 0.985 30.422 29.460 -0.039 0.000 1.294 58 W HN 0.535 nan 8.180 nan 0.000 0.493 59 L N 4.350 125.166 121.223 -0.679 0.000 2.435 59 L HA 0.053 4.393 4.340 -0.001 0.000 0.195 59 L C 1.019 177.421 176.870 -0.780 0.000 1.072 59 L CA 0.978 55.491 54.840 -0.545 0.000 0.833 59 L CB -1.263 40.624 42.059 -0.286 0.000 1.081 59 L HN 0.545 nan 8.230 nan 0.000 0.485 60 D N 0.394 120.195 120.400 -0.998 0.000 2.697 60 D HA -0.201 4.438 4.640 -0.001 0.000 0.238 60 D C 0.037 176.119 176.300 -0.363 0.000 1.152 60 D CA 0.946 54.525 54.000 -0.702 0.000 0.666 60 D CB -0.686 39.676 40.800 -0.729 0.000 1.037 60 D HN 0.273 nan 8.370 nan 0.000 0.423 61 T N -0.169 114.194 114.554 -0.318 0.000 2.924 61 T HA 0.408 4.758 4.350 -0.001 0.000 0.291 61 T C -0.674 173.925 174.700 -0.167 0.000 1.045 61 T CA -0.822 61.156 62.100 -0.202 0.000 1.015 61 T CB 1.118 69.879 68.868 -0.178 0.000 1.103 61 T HN -0.017 nan 8.240 nan 0.000 0.496 62 D N 2.107 122.440 120.400 -0.111 0.000 2.455 62 D HA 0.149 4.789 4.640 -0.001 0.000 0.241 62 D C -0.162 176.111 176.300 -0.046 0.000 1.138 62 D CA 0.235 54.196 54.000 -0.065 0.000 0.877 62 D CB 0.109 40.882 40.800 -0.045 0.000 1.187 62 D HN 0.408 nan 8.370 nan 0.000 0.451 63 F N 1.576 121.450 119.950 -0.126 0.000 2.496 63 F HA 0.257 4.783 4.527 -0.001 0.000 0.344 63 F C 0.508 176.269 175.800 -0.064 0.000 1.155 63 F CA 0.102 58.041 58.000 -0.101 0.000 1.302 63 F CB 0.682 39.622 39.000 -0.101 0.000 1.159 63 F HN 0.196 nan 8.300 nan 0.000 0.595 64 S N 3.722 118.674 115.700 -1.246 0.000 2.543 64 S HA 0.599 5.069 4.470 -0.001 0.000 0.274 64 S C -0.027 173.921 174.600 -1.087 0.000 1.149 64 S CA -0.346 57.372 58.200 -0.803 0.000 0.866 64 S CB 0.913 63.896 63.200 -0.363 0.000 1.111 64 S HN 1.188 nan 8.310 nan 0.000 0.457 65 A N 2.384 124.896 122.820 -0.513 0.000 1.930 65 A HA 0.027 4.347 4.320 -0.001 0.000 0.217 65 A C 1.902 179.398 177.584 -0.147 0.000 1.175 65 A CA 1.444 53.340 52.037 -0.235 0.000 0.627 65 A CB -0.727 18.261 19.000 -0.021 0.000 0.815 65 A HN 0.848 nan 8.150 nan 0.000 0.443 66 E N 0.347 120.462 120.200 -0.141 0.000 2.106 66 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 66 E C 1.931 178.521 176.600 -0.016 0.000 0.984 66 E CA 1.175 57.552 56.400 -0.039 0.000 0.806 66 E CB -0.285 29.383 29.700 -0.052 0.000 0.750 66 E HN 0.654 nan 8.360 nan 0.000 0.458 67 K N 0.482 120.790 120.400 -0.153 0.000 2.057 67 K HA -0.135 4.185 4.320 -0.001 0.000 0.207 67 K C 2.235 178.773 176.600 -0.104 0.000 1.049 67 K CA 0.740 56.938 56.287 -0.147 0.000 0.931 67 K CB -0.225 32.137 32.500 -0.230 0.000 0.714 67 K HN -0.006 nan 8.250 nan 0.000 0.440 68 L N 0.551 121.685 121.223 -0.148 0.000 2.046 68 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 68 L C 2.222 179.147 176.870 0.092 0.000 1.077 68 L CA 1.577 56.419 54.840 0.005 0.000 0.747 68 L CB -0.635 41.485 42.059 0.102 0.000 0.896 68 L HN 0.181 nan 8.230 nan 0.000 0.432 69 Y N 0.153 120.457 120.300 0.006 0.000 2.128 69 Y HA -0.311 4.239 4.550 -0.000 0.000 0.284 69 Y C 2.582 178.521 175.900 0.066 0.000 1.154 69 Y CA 2.147 60.294 58.100 0.079 0.000 1.149 69 Y CB -0.094 38.410 38.460 0.074 0.000 0.976 69 Y HN 0.344 nan 8.280 nan 0.000 0.505 70 E N 0.144 120.329 120.200 -0.026 0.000 2.077 70 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 70 E C 1.901 178.382 176.600 -0.197 0.000 0.989 70 E CA 1.309 57.614 56.400 -0.159 0.000 0.800 70 E CB -0.452 29.225 29.700 -0.038 0.000 0.746 70 E HN 0.412 nan 8.360 nan 0.000 0.452 71 L N 0.736 121.892 121.223 -0.110 0.000 2.191 71 L HA -0.099 4.241 4.340 -0.001 0.000 0.212 71 L C 2.252 179.063 176.870 -0.098 0.000 1.103 71 L CA 1.935 56.726 54.840 -0.081 0.000 0.769 71 L CB -1.367 40.682 42.059 -0.017 0.000 0.908 71 L HN 0.254 nan 8.230 nan 0.000 0.438 72 S N -1.819 113.807 115.700 -0.124 0.000 2.555 72 S HA -0.115 4.355 4.470 -0.001 0.000 0.230 72 S C 1.733 176.143 174.600 -0.315 0.000 0.978 72 S CA 0.355 58.486 58.200 -0.116 0.000 0.934 72 S CB -0.296 62.908 63.200 0.006 0.000 0.766 72 S HN 0.418 nan 8.310 nan 0.000 0.533 73 K N 0.186 120.290 120.400 -0.494 0.000 2.288 73 K HA 0.191 4.511 4.320 -0.001 0.000 0.201 73 K C 0.651 177.031 176.600 -0.366 0.000 1.048 73 K CA 0.512 56.374 56.287 -0.708 0.000 0.956 73 K CB -0.137 31.958 32.500 -0.674 0.000 0.746 73 K HN 0.494 nan 8.250 nan 0.000 0.461 74 M N 1.158 120.636 119.600 -0.203 0.000 2.291 74 M HA 0.080 4.559 4.480 -0.001 0.000 0.324 74 M C 0.011 176.277 176.300 -0.057 0.000 1.148 74 M CA -0.436 54.812 55.300 -0.087 0.000 1.104 74 M CB 0.729 33.334 32.600 0.008 0.000 1.483 74 M HN -0.079 nan 8.290 nan 0.000 0.467 75 D N 0.460 120.843 120.400 -0.028 0.000 2.393 75 D HA 0.519 5.159 4.640 -0.001 0.000 0.246 75 D C 0.687 176.986 176.300 -0.002 0.000 1.275 75 D CA 0.699 54.685 54.000 -0.024 0.000 0.979 75 D CB 0.372 41.154 40.800 -0.031 0.000 1.101 75 D HN 0.816 nan 8.370 nan 0.000 0.505 76 G N -1.037 107.756 108.800 -0.012 0.000 2.568 76 G HA2 0.289 4.248 3.960 -0.001 0.000 0.222 76 G HA3 0.289 4.248 3.960 -0.001 0.000 0.222 76 G C -0.783 174.138 174.900 0.035 0.000 1.321 76 G CA -0.044 45.060 45.100 0.006 0.000 0.893 76 G HN 0.853 nan 8.290 nan 0.000 0.569 77 A N -1.008 121.850 122.820 0.064 0.000 2.384 77 A HA 0.881 5.201 4.320 -0.001 0.000 0.312 77 A C -0.260 177.410 177.584 0.144 0.000 1.113 77 A CA -0.463 51.629 52.037 0.091 0.000 0.779 77 A CB 1.259 20.307 19.000 0.080 0.000 1.307 77 A HN 1.255 nan 8.150 nan 0.000 0.436 78 I N 0.759 121.429 120.570 0.165 0.000 2.493 78 I HA 0.471 4.641 4.170 -0.001 0.000 0.298 78 I C -0.905 175.363 176.117 0.252 0.000 0.998 78 I CA -0.914 60.508 61.300 0.204 0.000 1.137 78 I CB 2.116 40.214 38.000 0.165 0.000 1.310 78 I HN 0.284 nan 8.210 nan 0.000 0.445 79 V N 6.876 126.975 119.914 0.308 0.000 2.409 79 V HA 0.488 4.608 4.120 -0.001 0.000 0.291 79 V C -0.088 176.153 176.094 0.245 0.000 1.020 79 V CA -0.472 62.023 62.300 0.324 0.000 0.848 79 V CB 1.576 33.692 31.823 0.489 0.000 0.990 79 V HN 0.466 nan 8.190 nan 0.000 0.430 80 L N 3.234 124.534 121.223 0.128 0.000 2.303 80 L HA 0.674 5.013 4.340 -0.001 0.000 0.266 80 L C 0.620 177.491 176.870 0.003 0.000 1.011 80 L CA -0.655 54.189 54.840 0.007 0.000 0.818 80 L CB 2.319 44.353 42.059 -0.041 0.000 1.326 80 L HN 0.718 nan 8.230 nan 0.000 0.435 81 S N -0.984 114.640 115.700 -0.127 0.000 2.593 81 S HA 0.127 4.597 4.470 -0.001 0.000 0.269 81 S C 0.668 175.235 174.600 -0.055 0.000 1.334 81 S CA -0.559 57.654 58.200 0.022 0.000 1.015 81 S CB 1.089 64.248 63.200 -0.068 0.000 0.912 81 S HN 0.696 nan 8.310 nan 0.000 0.541 82 E N 0.862 121.046 120.200 -0.025 0.000 2.153 82 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 82 E C 0.973 177.515 176.600 -0.095 0.000 0.988 82 E CA 1.403 57.764 56.400 -0.065 0.000 0.811 82 E CB -0.186 29.494 29.700 -0.034 0.000 0.746 82 E HN 0.888 nan 8.360 nan 0.000 0.466 83 D N 0.220 120.568 120.400 -0.087 0.000 2.340 83 D HA -0.062 4.578 4.640 -0.001 0.000 0.220 83 D C 0.594 176.788 176.300 -0.176 0.000 1.039 83 D CA -0.036 53.900 54.000 -0.107 0.000 0.866 83 D CB -0.445 40.314 40.800 -0.069 0.000 0.913 83 D HN 0.236 nan 8.370 nan 0.000 0.523 84 I N 0.445 120.874 120.570 -0.235 0.000 6.250 84 I HA -0.289 3.881 4.170 -0.001 0.000 0.126 84 I C 0.698 176.581 176.117 -0.391 0.000 1.820 84 I CA 0.940 61.983 61.300 -0.430 0.000 2.062 84 I CB -2.343 35.321 38.000 -0.560 0.000 3.453 84 I HN 0.289 nan 8.210 nan 0.000 0.177 85 T N -3.902 110.536 114.554 -0.193 0.000 2.985 85 T HA 0.261 4.611 4.350 -0.001 0.000 0.254 85 T C 0.599 175.267 174.700 -0.052 0.000 1.021 85 T CA -0.080 61.978 62.100 -0.071 0.000 0.957 85 T CB 0.718 69.552 68.868 -0.056 0.000 1.047 85 T HN 0.178 nan 8.240 nan 0.000 0.511 86 K N 1.015 121.312 120.400 -0.172 0.000 2.464 86 K HA 0.562 4.881 4.320 -0.001 0.000 0.253 86 K C -1.423 174.944 176.600 -0.389 0.000 0.933 86 K CA -0.612 55.481 56.287 -0.323 0.000 0.801 86 K CB 2.857 34.996 32.500 -0.602 0.000 1.271 86 K HN 0.195 nan 8.250 nan 0.000 0.430 87 I N 3.422 123.806 120.570 -0.311 0.000 2.330 87 I HA 0.180 4.350 4.170 -0.001 0.000 0.289 87 I C 0.302 176.200 176.117 -0.365 0.000 1.001 87 I CA -0.414 60.761 61.300 -0.208 0.000 1.193 87 I CB 0.624 38.584 38.000 -0.067 0.000 1.345 87 I HN 0.555 nan 8.210 nan 0.000 0.461 88 Y N 5.510 125.731 120.300 -0.132 0.000 2.230 88 Y HA 0.136 4.686 4.550 -0.000 0.000 0.294 88 Y C 0.242 175.879 175.900 -0.440 0.000 1.120 88 Y CA 0.479 58.356 58.100 -0.372 0.000 1.129 88 Y CB -0.068 38.353 38.460 -0.065 0.000 1.040 88 Y HN 0.352 nan 8.280 nan 0.000 0.519 89 Y N -1.442 118.990 120.300 0.221 0.000 2.602 89 Y HA 0.715 5.265 4.550 -0.001 0.000 0.342 89 Y C -0.319 175.690 175.900 0.182 0.000 1.029 89 Y CA -1.529 56.710 58.100 0.231 0.000 1.080 89 Y CB 1.819 40.458 38.460 0.298 0.000 1.284 89 Y HN -0.149 nan 8.280 nan 0.000 0.485 90 A N 1.068 124.134 122.820 0.410 0.000 2.572 90 A HA 0.475 4.794 4.320 -0.001 0.000 0.295 90 A C -0.146 177.630 177.584 0.321 0.000 1.072 90 A CA -0.507 51.712 52.037 0.303 0.000 0.691 90 A CB 1.156 20.301 19.000 0.242 0.000 1.291 90 A HN 1.001 nan 8.150 nan 0.000 0.404 91 N N -0.823 118.010 118.700 0.221 0.000 2.725 91 N HA -0.177 4.563 4.740 -0.001 0.000 0.249 91 N C 0.077 175.622 175.510 0.058 0.000 1.103 91 N CA 0.624 53.760 53.050 0.144 0.000 0.707 91 N CB -1.052 37.570 38.487 0.225 0.000 1.043 91 N HN 1.441 nan 8.380 nan 0.000 0.553 92 V N -1.657 118.309 119.914 0.086 0.000 2.997 92 V HA 0.425 4.545 4.120 -0.001 0.000 0.311 92 V C 0.390 176.528 176.094 0.073 0.000 1.066 92 V CA -0.581 61.743 62.300 0.041 0.000 1.039 92 V CB 1.625 33.445 31.823 -0.006 0.000 1.081 92 V HN 0.303 nan 8.190 nan 0.000 0.467 93 H N 2.515 121.545 119.070 -0.066 0.000 2.581 93 H HA 0.549 5.105 4.556 -0.001 0.000 0.308 93 H C -0.911 174.368 175.328 -0.082 0.000 1.040 93 H CA -1.015 54.993 56.048 -0.066 0.000 1.231 93 H CB 1.183 30.905 29.762 -0.066 0.000 1.396 93 H HN 0.701 nan 8.280 nan 0.000 0.467 94 L N 6.407 127.678 121.223 0.079 0.000 2.290 94 L HA 0.172 4.511 4.340 -0.001 0.000 0.284 94 L C -0.005 176.746 176.870 -0.199 0.000 1.078 94 L CA -0.811 53.961 54.840 -0.113 0.000 0.815 94 L CB 1.389 43.358 42.059 -0.148 0.000 1.162 94 L HN 0.536 nan 8.230 nan 0.000 0.435 95 V N 1.734 121.485 119.914 -0.272 0.000 2.320 95 V HA 0.421 4.540 4.120 -0.001 0.000 0.257 95 V C -2.161 173.826 176.094 -0.179 0.000 0.996 95 V CA -1.441 60.697 62.300 -0.271 0.000 0.928 95 V CB 0.138 31.745 31.823 -0.361 0.000 1.169 95 V HN 0.532 nan 8.190 nan 0.000 0.475 96 P HA 0.217 nan 4.420 nan 0.000 0.274 96 P C -0.368 176.876 177.300 -0.093 0.000 1.246 96 P CA -0.039 62.984 63.100 -0.128 0.000 0.795 96 P CB 1.001 32.612 31.700 -0.148 0.000 1.006 97 D N 1.205 121.564 120.400 -0.069 0.000 2.472 97 D HA 0.013 4.653 4.640 -0.001 0.000 0.248 97 D C -1.531 174.739 176.300 -0.051 0.000 1.174 97 D CA -1.585 52.384 54.000 -0.053 0.000 0.883 97 D CB 0.284 41.061 40.800 -0.038 0.000 1.149 97 D HN 0.086 nan 8.370 nan 0.000 0.488 98 P HA -0.097 nan 4.420 nan 0.000 0.222 98 P C 1.089 178.370 177.300 -0.031 0.000 1.147 98 P CA 1.289 64.366 63.100 -0.038 0.000 0.790 98 P CB 0.045 31.725 31.700 -0.032 0.000 0.780 99 T N -4.018 110.519 114.554 -0.029 0.000 3.118 99 T HA 0.037 4.387 4.350 -0.001 0.000 0.260 99 T C 0.923 175.608 174.700 -0.025 0.000 1.139 99 T CA 0.075 62.161 62.100 -0.024 0.000 1.085 99 T CB -0.679 68.176 68.868 -0.022 0.000 0.934 99 T HN -0.149 nan 8.240 nan 0.000 0.518 100 I N 3.496 124.048 120.570 -0.030 0.000 2.598 100 I HA 0.264 4.434 4.170 -0.001 0.000 0.284 100 I C -2.298 173.802 176.117 -0.027 0.000 1.140 100 I CA -2.908 58.374 61.300 -0.030 0.000 1.420 100 I CB 0.136 38.113 38.000 -0.038 0.000 1.387 100 I HN 0.064 nan 8.210 nan 0.000 0.553 101 P HA 0.214 nan 4.420 nan 0.000 0.275 101 P C -0.293 176.998 177.300 -0.015 0.000 1.228 101 P CA -0.057 63.032 63.100 -0.017 0.000 0.786 101 P CB 0.803 32.495 31.700 -0.014 0.000 0.927 102 T N 0.591 115.139 114.554 -0.011 0.000 3.041 102 T HA 0.550 4.900 4.350 -0.001 0.000 0.321 102 T C 0.602 175.307 174.700 0.007 0.000 1.184 102 T CA -0.433 61.665 62.100 -0.004 0.000 1.050 102 T CB 0.694 69.549 68.868 -0.022 0.000 1.159 102 T HN 0.346 nan 8.240 nan 0.000 0.469 103 G N 2.457 111.272 108.800 0.024 0.000 3.233 103 G HA2 0.251 4.211 3.960 -0.001 0.000 0.234 103 G HA3 0.251 4.211 3.960 -0.001 0.000 0.234 103 G C 0.290 175.210 174.900 0.033 0.000 1.137 103 G CA -0.196 44.918 45.100 0.024 0.000 0.763 103 G HN 0.614 nan 8.290 nan 0.000 0.549 104 E N 0.560 120.787 120.200 0.045 0.000 2.371 104 E HA 0.356 4.706 4.350 -0.001 0.000 0.257 104 E C -0.340 176.280 176.600 0.033 0.000 1.134 104 E CA 0.237 56.672 56.400 0.060 0.000 0.919 104 E CB 0.922 30.680 29.700 0.096 0.000 1.025 104 E HN -0.052 nan 8.360 nan 0.000 0.438 105 T N 0.007 114.577 114.554 0.027 0.000 2.841 105 T HA 0.632 4.982 4.350 -0.001 0.000 0.283 105 T C -0.137 174.592 174.700 0.048 0.000 1.000 105 T CA -0.061 62.048 62.100 0.016 0.000 0.977 105 T CB 1.543 70.404 68.868 -0.011 0.000 0.979 105 T HN 0.699 nan 8.240 nan 0.000 0.446 106 G N 1.660 110.487 108.800 0.046 0.000 2.719 106 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.686 106 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.686 106 G C 0.794 175.731 174.900 0.062 0.000 1.201 106 G CA 0.009 45.148 45.100 0.065 0.000 0.768 106 G HN 1.066 nan 8.290 nan 0.000 0.629 107 T N -0.149 114.426 114.554 0.036 0.000 2.720 107 T HA -0.241 4.108 4.350 -0.001 0.000 0.268 107 T C 2.296 176.992 174.700 -0.006 0.000 1.037 107 T CA 2.082 64.189 62.100 0.011 0.000 1.144 107 T CB -0.144 68.726 68.868 0.003 0.000 0.864 107 T HN 1.025 nan 8.240 nan 0.000 0.444 108 R N 0.636 121.139 120.500 0.004 0.000 2.070 108 R HA -0.143 4.197 4.340 -0.001 0.000 0.233 108 R C 2.608 178.807 176.300 -0.169 0.000 1.137 108 R CA 1.790 57.845 56.100 -0.075 0.000 0.945 108 R CB -0.584 29.667 30.300 -0.081 0.000 0.845 108 R HN 0.596 nan 8.270 nan 0.000 0.430 109 H N -0.326 118.723 119.070 -0.036 0.000 2.436 109 H HA 0.053 4.609 4.556 -0.001 0.000 0.294 109 H C 2.139 177.347 175.328 -0.200 0.000 1.048 109 H CA 1.254 57.254 56.048 -0.080 0.000 1.353 109 H CB 0.135 29.926 29.762 0.049 0.000 1.414 109 H HN 0.280 nan 8.280 nan 0.000 0.536 110 R N 0.012 120.503 120.500 -0.016 0.000 2.092 110 R HA -0.064 4.275 4.340 -0.001 0.000 0.231 110 R C 2.329 178.548 176.300 -0.136 0.000 1.119 110 R CA 1.464 57.524 56.100 -0.067 0.000 0.970 110 R CB -0.101 30.184 30.300 -0.024 0.000 0.864 110 R HN 0.152 nan 8.270 nan 0.000 0.440 111 T N 0.840 115.313 114.554 -0.134 0.000 2.708 111 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 111 T C 1.952 176.508 174.700 -0.239 0.000 1.037 111 T CA 1.454 63.462 62.100 -0.155 0.000 1.146 111 T CB -0.261 68.537 68.868 -0.117 0.000 0.865 111 T HN 0.368 nan 8.240 nan 0.000 0.435 112 A N 1.291 123.917 122.820 -0.322 0.000 1.908 112 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 112 A C 2.204 179.465 177.584 -0.538 0.000 1.181 112 A CA 2.080 53.868 52.037 -0.416 0.000 0.627 112 A CB -0.662 18.053 19.000 -0.475 0.000 0.818 112 A HN 0.640 nan 8.150 nan 0.000 0.445 113 E N -0.362 119.396 120.200 -0.738 0.000 2.051 113 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 113 E C 2.290 178.783 176.600 -0.177 0.000 0.991 113 E CA 1.035 57.153 56.400 -0.471 0.000 0.799 113 E CB -0.115 29.395 29.700 -0.318 0.000 0.748 113 E HN 0.566 nan 8.360 nan 0.000 0.449 114 R N 0.109 120.507 120.500 -0.170 0.000 2.081 114 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 114 R C 2.581 178.816 176.300 -0.109 0.000 1.131 114 R CA 1.141 57.176 56.100 -0.110 0.000 0.960 114 R CB -0.576 29.662 30.300 -0.104 0.000 0.856 114 R HN 0.248 nan 8.270 nan 0.000 0.436 115 L N 1.009 122.132 121.223 -0.166 0.000 2.083 115 L HA -0.078 4.262 4.340 -0.001 0.000 0.209 115 L C 2.298 179.109 176.870 -0.098 0.000 1.083 115 L CA 1.822 56.540 54.840 -0.204 0.000 0.752 115 L CB -0.602 41.222 42.059 -0.392 0.000 0.899 115 L HN 0.125 nan 8.230 nan 0.000 0.433 116 A N -0.738 122.061 122.820 -0.035 0.000 1.898 116 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 116 A C 2.344 179.974 177.584 0.077 0.000 1.181 116 A CA 1.850 53.946 52.037 0.100 0.000 0.620 116 A CB -0.454 18.668 19.000 0.203 0.000 0.819 116 A HN 0.480 nan 8.150 nan 0.000 0.442 117 K N -0.807 119.611 120.400 0.029 0.000 2.057 117 K HA -0.180 4.140 4.320 -0.001 0.000 0.206 117 K C 2.415 179.020 176.600 0.008 0.000 1.050 117 K CA 1.530 57.821 56.287 0.006 0.000 0.935 117 K CB -0.173 32.319 32.500 -0.012 0.000 0.715 117 K HN 0.666 nan 8.250 nan 0.000 0.439 118 Q N 0.434 120.238 119.800 0.006 0.000 2.084 118 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 118 Q C 1.662 177.711 176.000 0.081 0.000 0.978 118 Q CA 2.105 57.922 55.803 0.023 0.000 0.844 118 Q CB 0.124 28.862 28.738 -0.000 0.000 0.898 118 Q HN 0.414 nan 8.270 nan 0.000 0.426 119 T N -5.142 109.485 114.554 0.121 0.000 3.022 119 T HA 0.305 4.655 4.350 -0.001 0.000 0.250 119 T C 1.175 175.993 174.700 0.196 0.000 1.060 119 T CA 0.527 62.766 62.100 0.232 0.000 1.013 119 T CB 0.689 69.739 68.868 0.304 0.000 0.982 119 T HN 0.479 nan 8.240 nan 0.000 0.508 120 G N 1.080 109.953 108.800 0.123 0.000 2.153 120 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.252 120 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.252 120 G C -0.059 174.942 174.900 0.168 0.000 0.994 120 G CA 0.482 45.623 45.100 0.068 0.000 0.698 120 G HN 0.692 nan 8.290 nan 0.000 0.521 121 K N -1.143 119.412 120.400 0.260 0.000 2.303 121 K HA 0.785 5.105 4.320 -0.001 0.000 0.233 121 K C 0.432 177.288 176.600 0.427 0.000 1.046 121 K CA -0.748 55.741 56.287 0.336 0.000 0.895 121 K CB 1.509 34.105 32.500 0.160 0.000 1.220 121 K HN 0.111 nan 8.250 nan 0.000 0.470 122 V N 1.440 121.535 119.914 0.303 0.000 2.546 122 V HA 0.377 4.496 4.120 -0.001 0.000 0.284 122 V C -0.625 175.636 176.094 0.279 0.000 1.050 122 V CA -0.574 61.871 62.300 0.242 0.000 0.981 122 V CB 1.307 33.147 31.823 0.029 0.000 0.990 122 V HN 0.348 nan 8.190 nan 0.000 0.474 123 V N 5.636 125.723 119.914 0.288 0.000 2.623 123 V HA 0.483 4.602 4.120 -0.001 0.000 0.304 123 V C -0.576 175.682 176.094 0.273 0.000 1.054 123 V CA -0.561 61.898 62.300 0.265 0.000 0.882 123 V CB 1.974 33.894 31.823 0.163 0.000 1.002 123 V HN 0.573 nan 8.190 nan 0.000 0.424 124 I N 3.789 124.478 120.570 0.199 0.000 2.354 124 I HA 0.766 4.935 4.170 -0.001 0.000 0.292 124 I C 0.381 176.581 176.117 0.138 0.000 0.989 124 I CA -0.319 61.086 61.300 0.174 0.000 1.188 124 I CB 1.593 39.665 38.000 0.119 0.000 1.342 124 I HN 0.749 nan 8.210 nan 0.000 0.457 125 A N 6.539 129.449 122.820 0.150 0.000 2.355 125 A HA 0.822 5.142 4.320 -0.001 0.000 0.317 125 A C -0.960 176.655 177.584 0.052 0.000 1.094 125 A CA -0.505 51.531 52.037 -0.002 0.000 0.764 125 A CB 1.674 20.525 19.000 -0.248 0.000 1.230 125 A HN 0.424 nan 8.150 nan 0.000 0.448 126 V N 2.455 122.390 119.914 0.035 0.000 2.612 126 V HA 0.468 4.588 4.120 -0.001 0.000 0.301 126 V C 0.293 176.459 176.094 0.120 0.000 1.059 126 V CA -0.347 62.019 62.300 0.111 0.000 0.886 126 V CB 1.870 33.757 31.823 0.106 0.000 1.007 126 V HN 1.165 nan 8.190 nan 0.000 0.426 127 S N 5.141 120.958 115.700 0.194 0.000 2.632 127 S HA 0.451 4.921 4.470 -0.001 0.000 0.271 127 S C 0.934 175.603 174.600 0.115 0.000 1.260 127 S CA -0.649 57.655 58.200 0.173 0.000 1.010 127 S CB 1.416 64.742 63.200 0.210 0.000 0.965 127 S HN 0.665 nan 8.310 nan 0.000 0.534 128 R N 0.437 120.997 120.500 0.100 0.000 2.090 128 R HA 0.023 4.363 4.340 -0.001 0.000 0.228 128 R C 2.339 178.674 176.300 0.059 0.000 1.110 128 R CA 1.094 57.247 56.100 0.087 0.000 0.973 128 R CB -0.354 30.002 30.300 0.093 0.000 0.869 128 R HN 0.638 nan 8.270 nan 0.000 0.440 129 R N 1.064 121.596 120.500 0.054 0.000 2.148 129 R HA 0.036 4.376 4.340 -0.001 0.000 0.223 129 R C 0.338 176.652 176.300 0.024 0.000 1.088 129 R CA 1.014 57.134 56.100 0.034 0.000 0.985 129 R CB 0.239 30.556 30.300 0.029 0.000 0.880 129 R HN 0.030 nan 8.270 nan 0.000 0.451 130 R N -0.554 119.965 120.500 0.031 0.000 2.758 130 R HA 0.227 4.567 4.340 -0.001 0.000 0.265 130 R C 0.011 176.323 176.300 0.019 0.000 1.016 130 R CA -0.078 56.031 56.100 0.015 0.000 1.040 130 R CB 0.955 31.258 30.300 0.005 0.000 1.152 130 R HN 0.344 nan 8.270 nan 0.000 0.503 131 N N 1.084 119.784 118.700 0.001 0.000 2.273 131 N HA 0.109 4.849 4.740 -0.001 0.000 0.231 131 N C -0.007 175.501 175.510 -0.002 0.000 1.134 131 N CA -0.205 52.848 53.050 0.004 0.000 0.856 131 N CB 0.122 38.609 38.487 0.000 0.000 1.068 131 N HN 0.413 nan 8.380 nan 0.000 0.510 132 I N -2.208 118.359 120.570 -0.006 0.000 2.676 132 I HA 0.540 4.709 4.170 -0.001 0.000 0.309 132 I C -0.573 175.563 176.117 0.032 0.000 0.990 132 I CA -1.315 59.975 61.300 -0.018 0.000 1.168 132 I CB 1.454 39.415 38.000 -0.064 0.000 1.343 132 I HN -0.155 nan 8.210 nan 0.000 0.482 133 I N 2.993 123.579 120.570 0.026 0.000 2.382 133 I HA 0.268 4.438 4.170 -0.001 0.000 0.286 133 I C -0.401 175.741 176.117 0.043 0.000 1.002 133 I CA -0.223 61.112 61.300 0.059 0.000 1.135 133 I CB 1.758 39.793 38.000 0.058 0.000 1.288 133 I HN 0.587 nan 8.210 nan 0.000 0.448 134 S N 7.370 123.120 115.700 0.084 0.000 2.422 134 S HA 0.492 4.962 4.470 -0.001 0.000 0.298 134 S C -0.437 174.125 174.600 -0.064 0.000 1.118 134 S CA -0.476 57.715 58.200 -0.016 0.000 1.083 134 S CB 1.054 64.341 63.200 0.145 0.000 0.971 134 S HN 0.442 nan 8.310 nan 0.000 0.478 135 L N 4.930 126.059 121.223 -0.156 0.000 2.305 135 L HA 0.584 4.924 4.340 -0.001 0.000 0.284 135 L C -1.762 175.009 176.870 -0.165 0.000 1.013 135 L CA -0.704 54.108 54.840 -0.047 0.000 0.819 135 L CB 0.547 42.625 42.059 0.031 0.000 1.227 135 L HN 0.600 nan 8.230 nan 0.000 0.417 136 Y N 4.655 125.052 120.300 0.161 0.000 2.352 136 Y HA 0.246 4.796 4.550 -0.001 0.000 0.339 136 Y C -0.072 175.992 175.900 0.272 0.000 0.992 136 Y CA -0.229 57.990 58.100 0.198 0.000 1.100 136 Y CB 1.487 40.032 38.460 0.141 0.000 1.192 136 Y HN 0.559 nan 8.280 nan 0.000 0.458 137 Y N 2.110 122.577 120.300 0.279 0.000 2.893 137 Y HA 0.217 4.767 4.550 -0.000 0.000 0.195 137 Y C 0.954 176.994 175.900 0.233 0.000 0.964 137 Y CA -0.008 58.231 58.100 0.232 0.000 1.596 137 Y CB 0.671 39.262 38.460 0.218 0.000 1.247 137 Y HN 0.490 nan 8.280 nan 0.000 0.464 138 K N 0.050 120.519 120.400 0.115 0.000 3.038 138 K HA 0.167 4.486 4.320 -0.001 0.000 0.232 138 K C 0.636 177.224 176.600 -0.020 0.000 1.124 138 K CA 0.307 56.539 56.287 -0.091 0.000 1.232 138 K CB -0.128 32.192 32.500 -0.300 0.000 1.767 138 K HN 0.130 nan 8.250 nan 0.000 0.463 139 N N -0.291 118.297 118.700 -0.188 0.000 2.214 139 N HA 0.134 4.873 4.740 -0.001 0.000 0.214 139 N C -1.081 174.321 175.510 -0.180 0.000 1.132 139 N CA -0.080 52.853 53.050 -0.195 0.000 0.856 139 N CB 0.411 38.723 38.487 -0.292 0.000 1.020 139 N HN 0.131 nan 8.380 nan 0.000 0.509 140 Y N 0.661 121.019 120.300 0.098 0.000 2.376 140 Y HA 0.430 4.980 4.550 -0.001 0.000 0.325 140 Y C 0.527 176.508 175.900 0.134 0.000 1.199 140 Y CA -0.829 57.343 58.100 0.120 0.000 1.206 140 Y CB 1.200 39.750 38.460 0.149 0.000 1.229 140 Y HN -0.272 nan 8.280 nan 0.000 0.480 141 K N 2.470 123.016 120.400 0.242 0.000 2.541 141 K HA 0.347 4.667 4.320 -0.001 0.000 0.250 141 K C -2.421 174.202 176.600 0.038 0.000 0.950 141 K CA -0.724 55.572 56.287 0.016 0.000 0.805 141 K CB 1.195 33.676 32.500 -0.031 0.000 1.166 141 K HN 0.771 nan 8.250 nan 0.000 0.430 142 Y N 3.608 123.819 120.300 -0.149 0.000 2.338 142 Y HA 0.360 4.910 4.550 -0.001 0.000 0.333 142 Y C -1.229 174.582 175.900 -0.149 0.000 0.968 142 Y CA -0.745 57.288 58.100 -0.112 0.000 1.123 142 Y CB 1.540 39.950 38.460 -0.083 0.000 1.165 142 Y HN 0.247 nan 8.280 nan 0.000 0.452 143 V N 7.298 126.919 119.914 -0.488 0.000 2.406 143 V HA 0.297 4.417 4.120 -0.001 0.000 0.272 143 V C -0.407 175.492 176.094 -0.325 0.000 1.043 143 V CA -0.649 61.459 62.300 -0.320 0.000 0.915 143 V CB 1.061 32.707 31.823 -0.296 0.000 0.988 143 V HN 0.573 nan 8.190 nan 0.000 0.466 144 V N 5.789 125.663 119.914 -0.067 0.000 2.439 144 V HA 0.367 4.487 4.120 -0.001 0.000 0.282 144 V C 0.164 176.243 176.094 -0.025 0.000 1.039 144 V CA -0.616 61.706 62.300 0.035 0.000 0.913 144 V CB 1.643 33.536 31.823 0.118 0.000 0.983 144 V HN 0.954 nan 8.190 nan 0.000 0.460 145 N N 2.459 121.152 118.700 -0.010 0.000 2.477 145 N HA 0.390 5.130 4.740 -0.001 0.000 0.284 145 N C -0.383 175.170 175.510 0.072 0.000 1.182 145 N CA -0.822 52.219 53.050 -0.014 0.000 0.949 145 N CB 0.635 39.114 38.487 -0.014 0.000 1.204 145 N HN 0.565 nan 8.380 nan 0.000 0.526 146 Q N 0.356 120.202 119.800 0.077 0.000 2.454 146 Q HA 0.073 4.413 4.340 -0.001 0.000 0.247 146 Q C 1.008 177.094 176.000 0.144 0.000 1.028 146 Q CA -0.077 55.783 55.803 0.095 0.000 0.910 146 Q CB 0.935 29.720 28.738 0.079 0.000 1.276 146 Q HN 0.443 nan 8.270 nan 0.000 0.489 147 V N 1.755 121.731 119.914 0.103 0.000 2.287 147 V HA -0.321 3.799 4.120 -0.001 0.000 0.248 147 V C 1.883 178.038 176.094 0.102 0.000 1.053 147 V CA 2.368 64.725 62.300 0.095 0.000 1.027 147 V CB -0.810 31.049 31.823 0.060 0.000 0.646 147 V HN 0.828 nan 8.190 nan 0.000 0.447 148 D N 0.172 120.631 120.400 0.098 0.000 2.133 148 D HA -0.313 4.327 4.640 -0.001 0.000 0.195 148 D C 1.991 178.357 176.300 0.111 0.000 0.997 148 D CA 1.851 55.903 54.000 0.087 0.000 0.840 148 D CB -0.812 40.037 40.800 0.082 0.000 0.947 148 D HN 0.454 nan 8.370 nan 0.000 0.452 149 F N 0.594 120.567 119.950 0.037 0.000 2.113 149 F HA -0.056 4.471 4.527 -0.001 0.000 0.297 149 F C 2.015 177.865 175.800 0.084 0.000 1.103 149 F CA 0.821 58.851 58.000 0.051 0.000 1.248 149 F CB -0.190 38.837 39.000 0.046 0.000 0.999 149 F HN -0.112 nan 8.300 nan 0.000 0.475 150 L N 0.392 121.684 121.223 0.114 0.000 1.994 150 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 150 L C 2.466 179.325 176.870 -0.018 0.000 1.071 150 L CA 1.308 56.200 54.840 0.086 0.000 0.745 150 L CB -1.313 40.856 42.059 0.184 0.000 0.892 150 L HN 0.154 nan 8.230 nan 0.000 0.431 151 I N -1.001 119.567 120.570 -0.004 0.000 2.194 151 I HA -0.331 3.838 4.170 -0.001 0.000 0.246 151 I C 2.744 178.814 176.117 -0.078 0.000 1.093 151 I CA 1.683 62.968 61.300 -0.025 0.000 1.355 151 I CB -1.331 36.666 38.000 -0.004 0.000 1.046 151 I HN 0.346 nan 8.210 nan 0.000 0.413 152 S N 0.655 116.286 115.700 -0.115 0.000 2.359 152 S HA -0.192 4.278 4.470 -0.001 0.000 0.224 152 S C 2.043 176.520 174.600 -0.206 0.000 1.035 152 S CA 1.273 59.385 58.200 -0.146 0.000 1.018 152 S CB 0.009 63.115 63.200 -0.158 0.000 0.876 152 S HN 0.290 nan 8.310 nan 0.000 0.448 153 K N 0.855 121.063 120.400 -0.319 0.000 2.026 153 K HA 0.013 4.333 4.320 -0.001 0.000 0.208 153 K C 2.229 178.649 176.600 -0.300 0.000 1.048 153 K CA 1.243 57.310 56.287 -0.366 0.000 0.929 153 K CB -1.286 30.915 32.500 -0.499 0.000 0.713 153 K HN 0.373 nan 8.250 nan 0.000 0.439 154 V N 1.709 121.492 119.914 -0.218 0.000 2.407 154 V HA -0.216 3.904 4.120 -0.001 0.000 0.248 154 V C 2.276 178.300 176.094 -0.117 0.000 1.055 154 V CA 2.074 64.282 62.300 -0.153 0.000 1.049 154 V CB -0.767 31.020 31.823 -0.060 0.000 0.662 154 V HN 0.380 nan 8.190 nan 0.000 0.455 155 T N -0.634 113.860 114.554 -0.099 0.000 2.777 155 T HA -0.220 4.129 4.350 -0.001 0.000 0.266 155 T C 1.914 176.569 174.700 -0.076 0.000 1.040 155 T CA 1.481 63.538 62.100 -0.072 0.000 1.141 155 T CB -0.208 68.625 68.868 -0.058 0.000 0.868 155 T HN 0.564 nan 8.240 nan 0.000 0.444 156 Q N 0.571 120.311 119.800 -0.100 0.000 2.119 156 Q HA 0.044 4.384 4.340 -0.001 0.000 0.201 156 Q C 2.722 178.668 176.000 -0.090 0.000 0.972 156 Q CA 1.262 57.013 55.803 -0.088 0.000 0.847 156 Q CB -0.277 28.399 28.738 -0.103 0.000 0.903 156 Q HN 0.538 nan 8.270 nan 0.000 0.433 157 A N 1.170 123.912 122.820 -0.131 0.000 1.902 157 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 157 A C 2.025 179.555 177.584 -0.090 0.000 1.181 157 A CA 1.049 53.006 52.037 -0.133 0.000 0.623 157 A CB -0.467 18.419 19.000 -0.191 0.000 0.818 157 A HN 0.237 nan 8.150 nan 0.000 0.443 158 I N 0.297 120.823 120.570 -0.074 0.000 2.226 158 I HA -0.183 3.987 4.170 -0.001 0.000 0.245 158 I C 2.553 178.656 176.117 -0.023 0.000 1.100 158 I CA 1.765 63.037 61.300 -0.046 0.000 1.374 158 I CB -1.548 36.430 38.000 -0.038 0.000 1.057 158 I HN 0.227 nan 8.210 nan 0.000 0.413 159 S N 0.501 116.187 115.700 -0.023 0.000 2.383 159 S HA -0.156 4.313 4.470 -0.001 0.000 0.229 159 S C 2.029 176.643 174.600 0.023 0.000 1.030 159 S CA 1.861 60.059 58.200 -0.003 0.000 1.002 159 S CB -0.351 62.843 63.200 -0.010 0.000 0.829 159 S HN 0.505 nan 8.310 nan 0.000 0.467 160 T N 2.750 117.316 114.554 0.019 0.000 2.777 160 T HA 0.064 4.413 4.350 -0.001 0.000 0.266 160 T C 1.762 176.544 174.700 0.136 0.000 1.040 160 T CA 0.874 63.022 62.100 0.079 0.000 1.141 160 T CB -0.402 68.481 68.868 0.025 0.000 0.868 160 T HN 0.245 nan 8.240 nan 0.000 0.444 161 L N 0.752 121.993 121.223 0.030 0.000 2.079 161 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 161 L C 2.710 179.634 176.870 0.090 0.000 1.081 161 L CA 1.439 56.294 54.840 0.026 0.000 0.752 161 L CB -0.590 41.448 42.059 -0.036 0.000 0.896 161 L HN 0.363 nan 8.230 nan 0.000 0.433 162 E N -0.045 120.193 120.200 0.064 0.000 2.058 162 E HA -0.265 4.085 4.350 -0.001 0.000 0.194 162 E C 2.153 178.801 176.600 0.081 0.000 0.997 162 E CA 1.238 57.673 56.400 0.058 0.000 0.801 162 E CB -0.019 29.702 29.700 0.034 0.000 0.746 162 E HN 0.238 nan 8.360 nan 0.000 0.450 163 K N 0.151 120.608 120.400 0.096 0.000 2.057 163 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 163 K C 1.833 178.469 176.600 0.060 0.000 1.049 163 K CA 1.258 57.584 56.287 0.064 0.000 0.931 163 K CB -0.426 32.106 32.500 0.055 0.000 0.714 163 K HN 0.175 nan 8.250 nan 0.000 0.440 164 Y N 0.567 120.870 120.300 0.005 0.000 2.200 164 Y HA -0.174 4.376 4.550 -0.001 0.000 0.290 164 Y C 2.195 178.123 175.900 0.045 0.000 1.137 164 Y CA 1.441 59.548 58.100 0.012 0.000 1.163 164 Y CB -0.214 38.236 38.460 -0.017 0.000 0.988 164 Y HN -0.070 nan 8.280 nan 0.000 0.518 165 K N 0.645 121.162 120.400 0.195 0.000 2.097 165 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 165 K C 1.448 178.153 176.600 0.175 0.000 1.049 165 K CA 1.916 58.306 56.287 0.172 0.000 0.933 165 K CB -0.439 32.127 32.500 0.109 0.000 0.717 165 K HN 0.151 nan 8.250 nan 0.000 0.442 166 D N 0.208 120.669 120.400 0.103 0.000 2.097 166 D HA -0.128 4.512 4.640 -0.001 0.000 0.195 166 D C 1.510 177.838 176.300 0.046 0.000 0.989 166 D CA 0.996 55.031 54.000 0.058 0.000 0.827 166 D CB -0.353 40.462 40.800 0.025 0.000 0.966 166 D HN 0.224 nan 8.370 nan 0.000 0.456 167 N N -0.016 118.704 118.700 0.033 0.000 2.244 167 N HA -0.131 4.608 4.740 -0.001 0.000 0.183 167 N C 1.628 177.173 175.510 0.059 0.000 1.016 167 N CA 0.242 53.294 53.050 0.003 0.000 0.866 167 N CB -0.387 38.061 38.487 -0.064 0.000 0.980 167 N HN 0.173 nan 8.380 nan 0.000 0.430 168 F N 2.392 122.321 119.950 -0.035 0.000 2.113 168 F HA -0.045 4.482 4.527 -0.001 0.000 0.297 168 F C 1.839 177.619 175.800 -0.034 0.000 1.103 168 F CA 1.157 59.138 58.000 -0.031 0.000 1.248 168 F CB -0.312 38.687 39.000 -0.002 0.000 0.999 168 F HN -0.034 nan 8.300 nan 0.000 0.475 169 N N 0.674 119.368 118.700 -0.010 0.000 2.244 169 N HA -0.182 4.558 4.740 -0.001 0.000 0.183 169 N C 1.918 177.345 175.510 -0.139 0.000 1.016 169 N CA 1.067 54.048 53.050 -0.114 0.000 0.866 169 N CB -0.464 38.019 38.487 -0.007 0.000 0.980 169 N HN 0.404 nan 8.380 nan 0.000 0.430 170 K N 1.038 121.381 120.400 -0.095 0.000 2.057 170 K HA 0.002 4.322 4.320 -0.001 0.000 0.206 170 K C 1.973 178.496 176.600 -0.129 0.000 1.050 170 K CA 0.601 56.833 56.287 -0.091 0.000 0.935 170 K CB -0.031 32.431 32.500 -0.063 0.000 0.715 170 K HN 0.077 nan 8.250 nan 0.000 0.439 171 L N 0.869 121.995 121.223 -0.162 0.000 2.056 171 L HA -0.190 4.150 4.340 -0.001 0.000 0.207 171 L C 2.513 179.234 176.870 -0.249 0.000 1.078 171 L CA 0.528 55.255 54.840 -0.188 0.000 0.749 171 L CB -0.384 41.566 42.059 -0.181 0.000 0.901 171 L HN 0.204 nan 8.230 nan 0.000 0.433 172 L N -0.165 120.832 121.223 -0.376 0.000 2.046 172 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 172 L C 2.876 179.623 176.870 -0.206 0.000 1.077 172 L CA 2.096 56.718 54.840 -0.364 0.000 0.747 172 L CB -0.508 41.240 42.059 -0.519 0.000 0.896 172 L HN 0.395 nan 8.230 nan 0.000 0.432 173 S N -1.453 114.145 115.700 -0.170 0.000 2.368 173 S HA -0.227 4.243 4.470 -0.001 0.000 0.225 173 S C 1.982 176.525 174.600 -0.095 0.000 1.030 173 S CA 1.193 59.326 58.200 -0.110 0.000 0.999 173 S CB -0.576 62.570 63.200 -0.090 0.000 0.844 173 S HN 0.502 nan 8.310 nan 0.000 0.459 174 E N 1.222 121.359 120.200 -0.104 0.000 2.107 174 E HA 0.012 4.361 4.350 -0.001 0.000 0.191 174 E C 1.840 178.388 176.600 -0.087 0.000 0.982 174 E CA 0.782 57.129 56.400 -0.087 0.000 0.809 174 E CB -0.627 29.020 29.700 -0.088 0.000 0.756 174 E HN 0.503 nan 8.360 nan 0.000 0.459 175 L N 1.021 122.178 121.223 -0.110 0.000 2.141 175 L HA -0.064 4.276 4.340 -0.001 0.000 0.209 175 L C 2.178 179.016 176.870 -0.054 0.000 1.094 175 L CA 2.031 56.811 54.840 -0.100 0.000 0.763 175 L CB -0.514 41.463 42.059 -0.137 0.000 0.908 175 L HN 0.248 nan 8.230 nan 0.000 0.437 176 E N -0.901 119.263 120.200 -0.059 0.000 2.077 176 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 176 E C 2.040 178.625 176.600 -0.025 0.000 0.989 176 E CA 1.780 58.159 56.400 -0.034 0.000 0.800 176 E CB -0.036 29.636 29.700 -0.047 0.000 0.746 176 E HN 0.397 nan 8.360 nan 0.000 0.452 177 V N 1.439 121.331 119.914 -0.036 0.000 2.261 177 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 177 V C 2.524 178.606 176.094 -0.019 0.000 1.047 177 V CA 1.669 63.951 62.300 -0.030 0.000 1.015 177 V CB -0.506 31.295 31.823 -0.037 0.000 0.642 177 V HN 0.346 nan 8.190 nan 0.000 0.446 178 L N -0.195 121.014 121.223 -0.024 0.000 2.042 178 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 178 L C 2.599 179.477 176.870 0.014 0.000 1.076 178 L CA 2.156 56.988 54.840 -0.014 0.000 0.749 178 L CB -0.639 41.401 42.059 -0.032 0.000 0.893 178 L HN 0.439 nan 8.230 nan 0.000 0.432 179 E N 0.298 120.517 120.200 0.032 0.000 2.085 179 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 179 E C 2.197 178.817 176.600 0.033 0.000 0.994 179 E CA 1.144 57.587 56.400 0.071 0.000 0.801 179 E CB 0.052 29.810 29.700 0.097 0.000 0.743 179 E HN 0.217 nan 8.360 nan 0.000 0.453 180 L N 1.063 122.294 121.223 0.013 0.000 2.156 180 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 180 L C 1.634 178.506 176.870 0.003 0.000 1.095 180 L CA 1.650 56.491 54.840 0.002 0.000 0.770 180 L CB -0.192 41.865 42.059 -0.004 0.000 0.914 180 L HN 0.130 nan 8.230 nan 0.000 0.439 181 E N -1.072 119.131 120.200 0.004 0.000 2.479 181 E HA -0.005 4.345 4.350 -0.001 0.000 0.193 181 E C 0.206 176.812 176.600 0.010 0.000 1.049 181 E CA -0.055 56.348 56.400 0.004 0.000 0.870 181 E CB -0.106 29.593 29.700 -0.002 0.000 0.944 181 E HN 0.434 nan 8.360 nan 0.000 0.492 182 N N 1.228 119.940 118.700 0.019 0.000 2.727 182 N HA -0.242 4.497 4.740 -0.001 0.000 0.249 182 N C -0.061 175.466 175.510 0.028 0.000 1.048 182 N CA 0.077 53.146 53.050 0.030 0.000 0.714 182 N CB -0.249 38.252 38.487 0.023 0.000 0.959 182 N HN 0.151 nan 8.380 nan 0.000 0.544 183 R N -0.370 120.143 120.500 0.021 0.000 2.577 183 R HA 0.199 4.538 4.340 -0.001 0.000 0.344 183 R C -0.171 176.129 176.300 -0.001 0.000 1.037 183 R CA -0.379 55.726 56.100 0.008 0.000 1.102 183 R CB 0.983 31.281 30.300 -0.004 0.000 1.313 183 R HN -0.022 nan 8.270 nan 0.000 0.561 184 V N 2.070 121.994 119.914 0.016 0.000 2.655 184 V HA 0.062 4.182 4.120 -0.001 0.000 0.300 184 V C 0.879 176.948 176.094 -0.042 0.000 1.044 184 V CA 0.088 62.376 62.300 -0.019 0.000 1.095 184 V CB 1.043 32.879 31.823 0.022 0.000 0.952 184 V HN 0.336 nan 8.190 nan 0.000 0.485 185 T N 2.021 116.516 114.554 -0.098 0.000 2.932 185 T HA 0.481 4.830 4.350 -0.001 0.000 0.289 185 T C 0.676 175.265 174.700 -0.185 0.000 1.039 185 T CA -0.719 61.316 62.100 -0.107 0.000 1.024 185 T CB 1.613 70.429 68.868 -0.087 0.000 1.090 185 T HN 0.302 nan 8.240 nan 0.000 0.496 186 L N 1.940 123.038 121.223 -0.208 0.000 2.081 186 L HA 0.035 4.375 4.340 -0.001 0.000 0.212 186 L C 2.717 179.440 176.870 -0.246 0.000 1.080 186 L CA 2.544 57.203 54.840 -0.302 0.000 0.754 186 L CB -1.391 40.443 42.059 -0.375 0.000 0.893 186 L HN 0.959 nan 8.230 nan 0.000 0.433 187 A N -0.853 121.861 122.820 -0.177 0.000 1.908 187 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 187 A C 1.985 179.474 177.584 -0.159 0.000 1.181 187 A CA 1.941 53.893 52.037 -0.142 0.000 0.627 187 A CB -0.794 18.145 19.000 -0.103 0.000 0.818 187 A HN 0.561 nan 8.150 nan 0.000 0.445 188 D N -0.178 120.114 120.400 -0.180 0.000 2.097 188 D HA -0.110 4.529 4.640 -0.001 0.000 0.195 188 D C 2.136 178.286 176.300 -0.250 0.000 0.989 188 D CA 1.604 55.488 54.000 -0.194 0.000 0.827 188 D CB -0.576 40.108 40.800 -0.193 0.000 0.966 188 D HN 0.254 nan 8.370 nan 0.000 0.456 189 V N 1.035 120.740 119.914 -0.348 0.000 2.261 189 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 189 V C 2.770 178.707 176.094 -0.262 0.000 1.047 189 V CA 1.069 63.126 62.300 -0.404 0.000 1.015 189 V CB -0.619 30.852 31.823 -0.586 0.000 0.642 189 V HN 0.034 nan 8.190 nan 0.000 0.446 190 V N -0.000 119.780 119.914 -0.223 0.000 2.324 190 V HA -0.326 3.793 4.120 -0.001 0.000 0.250 190 V C 2.583 178.581 176.094 -0.159 0.000 1.060 190 V CA 2.545 64.742 62.300 -0.172 0.000 1.042 190 V CB -0.834 30.910 31.823 -0.133 0.000 0.650 190 V HN 0.476 nan 8.190 nan 0.000 0.450 191 R N -0.345 120.070 120.500 -0.141 0.000 2.081 191 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 191 R C 2.398 178.635 176.300 -0.105 0.000 1.131 191 R CA 2.120 58.155 56.100 -0.108 0.000 0.960 191 R CB -0.431 29.808 30.300 -0.102 0.000 0.856 191 R HN 0.571 nan 8.270 nan 0.000 0.436 192 T N 1.312 115.785 114.554 -0.135 0.000 2.777 192 T HA -0.085 4.264 4.350 -0.001 0.000 0.266 192 T C 1.807 176.468 174.700 -0.064 0.000 1.040 192 T CA 1.148 63.187 62.100 -0.102 0.000 1.141 192 T CB -0.102 68.658 68.868 -0.180 0.000 0.868 192 T HN 0.158 nan 8.240 nan 0.000 0.444 193 L N 0.787 121.861 121.223 -0.248 0.000 2.017 193 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 193 L C 3.090 179.462 176.870 -0.830 0.000 1.073 193 L CA 1.233 55.699 54.840 -0.623 0.000 0.745 193 L CB -0.719 40.936 42.059 -0.673 0.000 0.894 193 L HN 0.246 nan 8.230 nan 0.000 0.432 194 A N 0.258 122.845 122.820 -0.389 0.000 1.908 194 A HA -0.291 4.029 4.320 -0.001 0.000 0.218 194 A C 2.321 179.883 177.584 -0.036 0.000 1.181 194 A CA 2.248 54.204 52.037 -0.135 0.000 0.627 194 A CB -0.447 18.529 19.000 -0.039 0.000 0.818 194 A HN 0.294 nan 8.150 nan 0.000 0.445 195 K N -0.488 119.906 120.400 -0.010 0.000 2.057 195 K HA -0.030 4.290 4.320 -0.001 0.000 0.206 195 K C 1.933 178.536 176.600 0.006 0.000 1.050 195 K CA 1.552 57.899 56.287 0.100 0.000 0.935 195 K CB -0.668 31.946 32.500 0.190 0.000 0.715 195 K HN 0.329 nan 8.250 nan 0.000 0.439 196 G N -0.315 108.391 108.800 -0.157 0.000 2.402 196 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.216 196 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.216 196 G C 1.379 176.166 174.900 -0.189 0.000 1.162 196 G CA 0.669 45.460 45.100 -0.515 0.000 0.777 196 G HN 0.329 nan 8.290 nan 0.000 0.539 197 F N 0.881 120.790 119.950 -0.068 0.000 2.113 197 F HA -0.019 4.508 4.527 -0.001 0.000 0.297 197 F C 2.863 178.647 175.800 -0.027 0.000 1.103 197 F CA 1.036 59.020 58.000 -0.026 0.000 1.248 197 F CB -0.061 38.940 39.000 0.002 0.000 0.999 197 F HN 0.173 nan 8.300 nan 0.000 0.475 198 E N 0.681 120.994 120.200 0.189 0.000 2.118 198 E HA -0.251 4.098 4.350 -0.001 0.000 0.195 198 E C 2.144 178.692 176.600 -0.086 0.000 0.992 198 E CA 1.132 57.590 56.400 0.097 0.000 0.804 198 E CB -0.274 29.566 29.700 0.232 0.000 0.741 198 E HN 0.447 nan 8.360 nan 0.000 0.458 199 L N 0.827 122.008 121.223 -0.069 0.000 2.017 199 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 199 L C 2.207 178.985 176.870 -0.154 0.000 1.073 199 L CA 1.211 55.945 54.840 -0.177 0.000 0.745 199 L CB -0.071 41.888 42.059 -0.167 0.000 0.894 199 L HN 0.153 nan 8.230 nan 0.000 0.432 200 L N -0.682 120.491 121.223 -0.083 0.000 2.201 200 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 200 L C 2.784 179.632 176.870 -0.037 0.000 1.105 200 L CA 0.766 55.580 54.840 -0.045 0.000 0.775 200 L CB -0.533 41.534 42.059 0.013 0.000 0.913 200 L HN 0.278 nan 8.230 nan 0.000 0.440 201 R N 0.012 120.491 120.500 -0.034 0.000 2.075 201 R HA -0.126 4.214 4.340 -0.001 0.000 0.232 201 R C 2.238 178.494 176.300 -0.073 0.000 1.126 201 R CA 1.107 57.187 56.100 -0.034 0.000 0.963 201 R CB -0.182 30.108 30.300 -0.016 0.000 0.858 201 R HN 0.235 nan 8.270 nan 0.000 0.435 202 I N 0.622 121.106 120.570 -0.143 0.000 2.208 202 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 202 I C 2.461 178.511 176.117 -0.112 0.000 1.097 202 I CA 1.314 62.513 61.300 -0.170 0.000 1.363 202 I CB -1.252 36.578 38.000 -0.284 0.000 1.051 202 I HN -0.046 nan 8.210 nan 0.000 0.413 203 V N 0.961 120.817 119.914 -0.095 0.000 2.287 203 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 203 V C 2.627 178.703 176.094 -0.028 0.000 1.053 203 V CA 1.736 64.001 62.300 -0.059 0.000 1.027 203 V CB -0.638 31.157 31.823 -0.048 0.000 0.646 203 V HN 0.370 nan 8.190 nan 0.000 0.447 204 E N 0.115 120.302 120.200 -0.022 0.000 2.077 204 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 204 E C 2.205 178.817 176.600 0.020 0.000 0.989 204 E CA 1.337 57.737 56.400 0.001 0.000 0.800 204 E CB -0.249 29.451 29.700 -0.000 0.000 0.746 204 E HN 0.722 nan 8.360 nan 0.000 0.452 205 E N 0.243 120.447 120.200 0.007 0.000 2.150 205 E HA -0.077 4.273 4.350 -0.001 0.000 0.193 205 E C 1.962 178.608 176.600 0.076 0.000 0.985 205 E CA 0.259 56.681 56.400 0.037 0.000 0.814 205 E CB 0.099 29.798 29.700 -0.001 0.000 0.752 205 E HN 0.122 nan 8.360 nan 0.000 0.466 206 I N 1.164 121.741 120.570 0.013 0.000 3.226 206 I HA -0.088 4.081 4.170 -0.001 0.000 0.277 206 I C 2.256 178.454 176.117 0.134 0.000 1.243 206 I CA 0.527 61.830 61.300 0.005 0.000 1.459 206 I CB -0.292 37.643 38.000 -0.107 0.000 1.093 206 I HN 0.021 nan 8.210 nan 0.000 0.453 207 R N 2.261 122.818 120.500 0.094 0.000 2.112 207 R HA -0.169 4.170 4.340 -0.001 0.000 0.242 207 R C -0.574 175.797 176.300 0.118 0.000 1.137 207 R CA 2.498 58.648 56.100 0.083 0.000 0.944 207 R CB -1.334 28.995 30.300 0.049 0.000 0.857 207 R HN 0.243 nan 8.270 nan 0.000 0.435 208 P HA -0.185 nan 4.420 nan 0.000 0.216 208 P C 0.747 178.110 177.300 0.104 0.000 1.150 208 P CA 1.531 64.693 63.100 0.103 0.000 0.837 208 P CB -0.229 31.523 31.700 0.087 0.000 0.786 209 Y N 0.026 120.359 120.300 0.055 0.000 2.181 209 Y HA -0.110 4.439 4.550 -0.001 0.000 0.288 209 Y C 2.772 178.694 175.900 0.038 0.000 1.146 209 Y CA 0.947 59.081 58.100 0.057 0.000 1.164 209 Y CB -1.287 37.186 38.460 0.022 0.000 0.982 209 Y HN -0.157 nan 8.280 nan 0.000 0.515 210 I N -1.168 119.517 120.570 0.191 0.000 2.226 210 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 210 I C 2.090 178.245 176.117 0.063 0.000 1.100 210 I CA 0.977 62.336 61.300 0.099 0.000 1.374 210 I CB -0.528 37.510 38.000 0.064 0.000 1.057 210 I HN 0.049 nan 8.210 nan 0.000 0.413 211 V N 0.619 120.564 119.914 0.051 0.000 2.343 211 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 211 V C 2.400 178.498 176.094 0.007 0.000 1.051 211 V CA 1.946 64.254 62.300 0.013 0.000 1.036 211 V CB -0.623 31.193 31.823 -0.011 0.000 0.654 211 V HN 0.465 nan 8.190 nan 0.000 0.451 212 E N -0.321 119.896 120.200 0.029 0.000 2.338 212 E HA -0.134 4.216 4.350 -0.001 0.000 0.197 212 E C 2.073 178.704 176.600 0.052 0.000 1.007 212 E CA 0.535 56.958 56.400 0.039 0.000 0.849 212 E CB -0.020 29.728 29.700 0.081 0.000 0.774 212 E HN 0.557 nan 8.360 nan 0.000 0.506 213 L N -0.265 120.994 121.223 0.059 0.000 2.395 213 L HA 0.035 4.375 4.340 -0.001 0.000 0.218 213 L C 1.504 178.393 176.870 0.033 0.000 1.130 213 L CA 0.370 55.243 54.840 0.056 0.000 0.826 213 L CB -0.543 41.553 42.059 0.061 0.000 0.941 213 L HN 0.330 nan 8.230 nan 0.000 0.451 214 G N 0.388 109.200 108.800 0.019 0.000 2.614 214 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.303 214 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.303 214 G C 0.774 175.679 174.900 0.008 0.000 1.270 214 G CA 0.421 45.525 45.100 0.006 0.000 0.988 214 G HN 0.277 nan 8.290 nan 0.000 0.551 215 E N 1.076 121.280 120.200 0.005 0.000 2.265 215 E HA -0.084 4.266 4.350 -0.001 0.000 0.196 215 E C 2.137 178.742 176.600 0.009 0.000 0.996 215 E CA 1.250 57.653 56.400 0.005 0.000 0.832 215 E CB -0.136 29.566 29.700 0.004 0.000 0.756 215 E HN 0.587 nan 8.360 nan 0.000 0.491 216 E N -0.210 119.998 120.200 0.015 0.000 2.494 216 E HA 0.018 4.367 4.350 -0.001 0.000 0.193 216 E C 1.314 177.925 176.600 0.019 0.000 1.074 216 E CA 0.184 56.595 56.400 0.017 0.000 0.867 216 E CB 0.170 29.885 29.700 0.024 0.000 0.924 216 E HN 0.222 nan 8.360 nan 0.000 0.502 217 G N 0.479 109.290 108.800 0.018 0.000 3.453 217 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.263 217 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.263 217 G C 1.350 176.257 174.900 0.012 0.000 1.060 217 G CA -0.361 44.751 45.100 0.019 0.000 0.793 217 G HN 0.095 nan 8.290 nan 0.000 0.532 218 R N -0.155 120.350 120.500 0.008 0.000 2.070 218 R HA -0.031 4.309 4.340 -0.001 0.000 0.233 218 R C 2.053 178.355 176.300 0.004 0.000 1.137 218 R CA 1.064 57.167 56.100 0.005 0.000 0.945 218 R CB -0.170 30.132 30.300 0.003 0.000 0.845 218 R HN 0.222 nan 8.270 nan 0.000 0.430 219 L N 0.824 122.049 121.223 0.003 0.000 2.012 219 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 219 L C 2.631 179.501 176.870 -0.000 0.000 1.073 219 L CA 2.103 56.943 54.840 0.001 0.000 0.748 219 L CB -1.679 40.380 42.059 0.000 0.000 0.891 219 L HN 0.370 nan 8.230 nan 0.000 0.431 220 A N -0.404 122.417 122.820 0.001 0.000 1.917 220 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 220 A C 2.477 180.060 177.584 -0.001 0.000 1.182 220 A CA 1.777 53.813 52.037 -0.002 0.000 0.633 220 A CB -0.481 18.521 19.000 0.003 0.000 0.819 220 A HN 0.372 nan 8.150 nan 0.000 0.448 221 R N -1.220 119.282 120.500 0.003 0.000 2.081 221 R HA -0.043 4.297 4.340 -0.001 0.000 0.235 221 R C 2.289 178.590 176.300 0.000 0.000 1.131 221 R CA 1.710 57.811 56.100 0.002 0.000 0.960 221 R CB -0.370 29.932 30.300 0.004 0.000 0.856 221 R HN 0.573 nan 8.270 nan 0.000 0.436 222 M N 0.213 119.813 119.600 0.000 0.000 2.117 222 M HA -0.208 4.272 4.480 -0.001 0.000 0.262 222 M C 2.267 178.567 176.300 -0.000 0.000 1.065 222 M CA 1.736 57.036 55.300 0.001 0.000 1.114 222 M CB -0.185 32.416 32.600 0.001 0.000 1.361 222 M HN 0.161 nan 8.290 nan 0.000 0.408 223 Q N 0.271 120.070 119.800 -0.002 0.000 2.050 223 Q HA -0.132 4.208 4.340 -0.001 0.000 0.202 223 Q C 2.149 178.146 176.000 -0.005 0.000 0.980 223 Q CA 1.276 57.077 55.803 -0.003 0.000 0.840 223 Q CB -0.201 28.533 28.738 -0.007 0.000 0.898 223 Q HN 0.527 nan 8.270 nan 0.000 0.424 224 L N 0.092 121.310 121.223 -0.008 0.000 2.042 224 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 224 L C 2.654 179.519 176.870 -0.008 0.000 1.076 224 L CA 1.354 56.187 54.840 -0.012 0.000 0.749 224 L CB -0.403 41.648 42.059 -0.014 0.000 0.893 224 L HN 0.221 nan 8.230 nan 0.000 0.432 225 R N -0.125 120.373 120.500 -0.003 0.000 2.081 225 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 225 R C 2.248 178.550 176.300 0.004 0.000 1.131 225 R CA 1.227 57.327 56.100 0.001 0.000 0.960 225 R CB 0.067 30.368 30.300 0.002 0.000 0.856 225 R HN 0.251 nan 8.270 nan 0.000 0.436 226 E N 0.539 120.742 120.200 0.005 0.000 2.106 226 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 226 E C 2.019 178.627 176.600 0.013 0.000 0.984 226 E CA 0.961 57.366 56.400 0.009 0.000 0.806 226 E CB -0.097 29.608 29.700 0.008 0.000 0.750 226 E HN 0.417 nan 8.360 nan 0.000 0.458 227 L N 0.531 121.759 121.223 0.008 0.000 2.156 227 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 227 L C 2.036 178.911 176.870 0.008 0.000 1.095 227 L CA 1.570 56.417 54.840 0.012 0.000 0.770 227 L CB -0.168 41.894 42.059 0.004 0.000 0.914 227 L HN 0.160 nan 8.230 nan 0.000 0.439 228 T N -5.176 109.377 114.554 -0.003 0.000 3.182 228 T HA 0.087 4.436 4.350 -0.001 0.000 0.277 228 T C 1.127 175.829 174.700 0.003 0.000 1.013 228 T CA -0.289 61.803 62.100 -0.014 0.000 0.900 228 T CB 0.471 69.321 68.868 -0.031 0.000 1.098 228 T HN 0.183 nan 8.240 nan 0.000 0.543 229 E N 2.105 122.314 120.200 0.015 0.000 2.103 229 E HA -0.261 4.088 4.350 -0.001 0.000 0.229 229 E C 0.593 177.209 176.600 0.027 0.000 1.061 229 E CA 2.224 58.637 56.400 0.020 0.000 0.916 229 E CB -0.075 29.639 29.700 0.024 0.000 0.806 229 E HN 0.537 nan 8.360 nan 0.000 0.489 230 D N -0.479 119.946 120.400 0.042 0.000 2.463 230 D HA 0.049 4.689 4.640 -0.001 0.000 0.224 230 D C 1.360 177.703 176.300 0.071 0.000 1.174 230 D CA 0.011 54.042 54.000 0.052 0.000 0.829 230 D CB 0.937 41.770 40.800 0.055 0.000 0.993 230 D HN 0.075 nan 8.370 nan 0.000 0.497 231 V N 2.063 122.009 119.914 0.053 0.000 2.358 231 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 231 V C 2.371 178.492 176.094 0.044 0.000 1.047 231 V CA 2.090 64.413 62.300 0.038 0.000 1.035 231 V CB -0.346 31.415 31.823 -0.102 0.000 0.658 231 V HN 0.253 nan 8.190 nan 0.000 0.452 232 D N 0.326 120.748 120.400 0.037 0.000 2.104 232 D HA -0.235 4.404 4.640 -0.001 0.000 0.194 232 D C 1.602 177.950 176.300 0.080 0.000 0.994 232 D CA 1.769 55.806 54.000 0.062 0.000 0.830 232 D CB -0.743 40.086 40.800 0.048 0.000 0.959 232 D HN 0.375 nan 8.370 nan 0.000 0.452 233 D N 0.545 120.985 120.400 0.066 0.000 2.104 233 D HA -0.114 4.525 4.640 -0.001 0.000 0.194 233 D C 2.285 178.633 176.300 0.081 0.000 0.994 233 D CA 0.408 54.445 54.000 0.062 0.000 0.830 233 D CB -0.587 40.242 40.800 0.047 0.000 0.959 233 D HN 0.222 nan 8.370 nan 0.000 0.452 234 L N 0.233 121.517 121.223 0.101 0.000 2.042 234 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 234 L C 2.315 179.273 176.870 0.147 0.000 1.076 234 L CA 0.992 55.909 54.840 0.129 0.000 0.749 234 L CB -0.108 42.061 42.059 0.185 0.000 0.893 234 L HN 0.055 nan 8.230 nan 0.000 0.432 235 L N -1.607 119.708 121.223 0.154 0.000 2.056 235 L HA -0.208 4.132 4.340 -0.001 0.000 0.207 235 L C 2.425 179.394 176.870 0.165 0.000 1.078 235 L CA 0.817 55.748 54.840 0.151 0.000 0.749 235 L CB -0.520 41.633 42.059 0.156 0.000 0.901 235 L HN 0.096 nan 8.230 nan 0.000 0.433 236 V N 0.194 120.196 119.914 0.147 0.000 2.343 236 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 236 V C 2.362 178.518 176.094 0.104 0.000 1.051 236 V CA 1.619 63.995 62.300 0.127 0.000 1.036 236 V CB -0.396 31.479 31.823 0.086 0.000 0.654 236 V HN 0.364 nan 8.190 nan 0.000 0.451 237 L N -0.980 120.298 121.223 0.091 0.000 2.201 237 L HA -0.131 4.209 4.340 -0.001 0.000 0.212 237 L C 2.337 179.288 176.870 0.136 0.000 1.105 237 L CA 1.179 56.071 54.840 0.086 0.000 0.775 237 L CB -0.433 41.672 42.059 0.076 0.000 0.913 237 L HN 0.314 nan 8.230 nan 0.000 0.440 238 L N -0.691 120.630 121.223 0.163 0.000 2.072 238 L HA -0.185 4.154 4.340 -0.001 0.000 0.205 238 L C 2.522 179.556 176.870 0.274 0.000 1.079 238 L CA 0.695 55.678 54.840 0.238 0.000 0.752 238 L CB -0.265 41.906 42.059 0.185 0.000 0.906 238 L HN 0.199 nan 8.230 nan 0.000 0.436 239 I N -0.233 120.469 120.570 0.219 0.000 2.179 239 I HA -0.313 3.856 4.170 -0.001 0.000 0.242 239 I C 2.539 178.785 176.117 0.214 0.000 1.088 239 I CA 1.859 63.299 61.300 0.233 0.000 1.357 239 I CB -0.883 37.253 38.000 0.227 0.000 1.051 239 I HN 0.329 nan 8.210 nan 0.000 0.409 240 M N -0.162 119.538 119.600 0.168 0.000 2.229 240 M HA -0.196 4.284 4.480 -0.001 0.000 0.264 240 M C 1.558 178.007 176.300 0.248 0.000 1.063 240 M CA 1.490 56.888 55.300 0.165 0.000 1.114 240 M CB -0.416 32.191 32.600 0.012 0.000 1.387 240 M HN 0.114 nan 8.290 nan 0.000 0.420 241 D N -1.020 119.478 120.400 0.163 0.000 2.289 241 D HA -0.046 4.594 4.640 -0.001 0.000 0.207 241 D C 0.880 176.999 176.300 -0.302 0.000 0.966 241 D CA 1.222 55.172 54.000 -0.082 0.000 0.868 241 D CB 0.226 40.867 40.800 -0.264 0.000 0.943 241 D HN 0.382 nan 8.370 nan 0.000 0.514 242 Y N -0.181 120.214 120.300 0.157 0.000 2.527 242 Y HA 0.165 4.714 4.550 -0.001 0.000 0.247 242 Y C 0.736 176.799 175.900 0.271 0.000 1.138 242 Y CA -0.488 57.716 58.100 0.172 0.000 1.228 242 Y CB 0.184 38.709 38.460 0.108 0.000 1.252 242 Y HN -0.212 nan 8.280 nan 0.000 0.531 243 S N -0.694 115.211 115.700 0.343 0.000 2.572 243 S HA -0.005 4.465 4.470 -0.001 0.000 0.279 243 S C 1.733 176.433 174.600 0.168 0.000 1.341 243 S CA 0.208 58.583 58.200 0.293 0.000 1.043 243 S CB 1.590 64.910 63.200 0.200 0.000 0.887 243 S HN 0.347 nan 8.310 nan 0.000 0.516 244 S N 1.722 117.365 115.700 -0.094 0.000 2.393 244 S HA -0.259 4.211 4.470 -0.001 0.000 0.235 244 S C 0.672 175.207 174.600 -0.108 0.000 1.061 244 S CA 1.837 59.803 58.200 -0.389 0.000 1.129 244 S CB -0.864 62.028 63.200 -0.513 0.000 1.011 244 S HN 0.976 nan 8.310 nan 0.000 0.436 245 E N -0.190 119.987 120.200 -0.038 0.000 2.378 245 E HA 0.596 4.946 4.350 -0.001 0.000 0.265 245 E C -0.675 175.962 176.600 0.061 0.000 0.932 245 E CA -1.102 55.304 56.400 0.011 0.000 0.795 245 E CB 0.534 30.231 29.700 -0.005 0.000 1.296 245 E HN 0.102 nan 8.360 nan 0.000 0.438 246 E N 0.113 120.360 120.200 0.079 0.000 2.604 246 E HA 0.073 4.423 4.350 -0.001 0.000 0.267 246 E C -1.295 175.371 176.600 0.109 0.000 0.970 246 E CA 0.473 56.949 56.400 0.126 0.000 0.956 246 E CB 0.595 30.364 29.700 0.115 0.000 0.939 246 E HN 0.370 nan 8.360 nan 0.000 0.465 247 V N 3.840 123.839 119.914 0.142 0.000 2.969 247 V HA 0.197 4.316 4.120 -0.001 0.000 0.304 247 V C -0.380 175.773 176.094 0.098 0.000 1.192 247 V CA -0.901 61.459 62.300 0.100 0.000 0.962 247 V CB 2.103 33.988 31.823 0.104 0.000 1.045 247 V HN 0.742 nan 8.190 nan 0.000 0.428 248 E N 1.478 121.710 120.200 0.053 0.000 2.371 248 E HA 0.145 4.494 4.350 -0.001 0.000 0.257 248 E C 0.808 177.446 176.600 0.063 0.000 1.134 248 E CA -0.130 56.300 56.400 0.050 0.000 0.919 248 E CB 1.144 30.835 29.700 -0.016 0.000 1.025 248 E HN 0.823 nan 8.360 nan 0.000 0.438 249 E N 1.581 121.835 120.200 0.090 0.000 2.204 249 E HA -0.260 4.089 4.350 -0.001 0.000 0.195 249 E C 1.629 178.254 176.600 0.042 0.000 0.990 249 E CA 1.128 57.553 56.400 0.041 0.000 0.821 249 E CB 0.190 29.913 29.700 0.039 0.000 0.750 249 E HN 0.564 nan 8.360 nan 0.000 0.477 250 E N -0.343 119.881 120.200 0.039 0.000 2.072 250 E HA -0.130 4.220 4.350 -0.001 0.000 0.190 250 E C 1.762 178.381 176.600 0.032 0.000 0.982 250 E CA 1.544 57.961 56.400 0.029 0.000 0.803 250 E CB 0.072 29.782 29.700 0.017 0.000 0.755 250 E HN 0.217 nan 8.360 nan 0.000 0.453 251 T N 0.905 115.480 114.554 0.035 0.000 2.746 251 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 251 T C 1.877 176.616 174.700 0.064 0.000 1.039 251 T CA 1.330 63.455 62.100 0.042 0.000 1.142 251 T CB -0.309 68.586 68.868 0.044 0.000 0.866 251 T HN 0.318 nan 8.240 nan 0.000 0.444 252 A N 1.534 124.399 122.820 0.075 0.000 1.865 252 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 252 A C 2.279 179.925 177.584 0.104 0.000 1.191 252 A CA 1.730 53.830 52.037 0.106 0.000 0.623 252 A CB -0.842 18.214 19.000 0.094 0.000 0.826 252 A HN 0.537 nan 8.150 nan 0.000 0.444 253 Q N -0.486 119.358 119.800 0.074 0.000 2.197 253 Q HA -0.192 4.147 4.340 -0.001 0.000 0.207 253 Q C 1.745 177.776 176.000 0.052 0.000 0.984 253 Q CA 1.470 57.312 55.803 0.065 0.000 0.869 253 Q CB -0.217 28.548 28.738 0.044 0.000 0.906 253 Q HN 0.646 nan 8.270 nan 0.000 0.426 254 N N 0.190 118.915 118.700 0.041 0.000 2.250 254 N HA -0.074 4.666 4.740 -0.001 0.000 0.181 254 N C 1.729 177.245 175.510 0.010 0.000 1.017 254 N CA 0.793 53.852 53.050 0.015 0.000 0.866 254 N CB -0.015 38.477 38.487 0.007 0.000 0.985 254 N HN 0.205 nan 8.380 nan 0.000 0.429 255 I N 1.257 121.862 120.570 0.058 0.000 2.208 255 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 255 I C 2.335 178.509 176.117 0.095 0.000 1.097 255 I CA 0.733 62.094 61.300 0.102 0.000 1.363 255 I CB -1.054 37.076 38.000 0.217 0.000 1.051 255 I HN 0.099 nan 8.210 nan 0.000 0.413 256 L N 0.924 122.212 121.223 0.109 0.000 1.994 256 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 256 L C 2.561 179.408 176.870 -0.038 0.000 1.071 256 L CA 1.895 56.783 54.840 0.080 0.000 0.745 256 L CB -0.861 41.299 42.059 0.168 0.000 0.892 256 L HN 0.186 nan 8.230 nan 0.000 0.431 257 Q N -0.482 119.306 119.800 -0.020 0.000 2.135 257 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 257 Q C 2.009 177.945 176.000 -0.106 0.000 0.981 257 Q CA 1.956 57.731 55.803 -0.046 0.000 0.856 257 Q CB -0.423 28.298 28.738 -0.029 0.000 0.902 257 Q HN 0.670 nan 8.270 nan 0.000 0.425 258 D N -0.631 119.671 120.400 -0.163 0.000 2.117 258 D HA -0.118 4.522 4.640 -0.001 0.000 0.198 258 D C 1.369 177.440 176.300 -0.381 0.000 0.982 258 D CA 0.855 54.687 54.000 -0.281 0.000 0.828 258 D CB -0.113 40.461 40.800 -0.377 0.000 0.967 258 D HN 0.166 nan 8.370 nan 0.000 0.464 259 F N -0.165 119.564 119.950 -0.370 0.000 2.661 259 F HA 0.168 4.695 4.527 -0.001 0.000 0.298 259 F C 1.897 177.488 175.800 -0.349 0.000 1.137 259 F CA 0.273 57.973 58.000 -0.499 0.000 1.454 259 F CB 0.129 38.405 39.000 -1.207 0.000 1.103 259 F HN 0.034 nan 8.300 nan 0.000 0.577 260 I N -0.799 119.706 120.570 -0.108 0.000 3.226 260 I HA -0.099 4.071 4.170 -0.001 0.000 0.277 260 I C 1.838 177.941 176.117 -0.023 0.000 1.243 260 I CA 1.179 62.463 61.300 -0.027 0.000 1.459 260 I CB -0.299 37.697 38.000 -0.008 0.000 1.093 260 I HN 0.201 nan 8.210 nan 0.000 0.453 261 T N -2.400 112.122 114.554 -0.054 0.000 3.426 261 T HA 0.124 4.474 4.350 -0.001 0.000 0.195 261 T C 1.718 176.384 174.700 -0.056 0.000 0.963 261 T CA -0.255 61.819 62.100 -0.043 0.000 1.154 261 T CB -0.043 68.799 68.868 -0.043 0.000 1.377 261 T HN -0.033 nan 8.240 nan 0.000 0.342 262 R N 1.339 121.784 120.500 -0.090 0.000 2.151 262 R HA 0.067 4.407 4.340 -0.001 0.000 0.220 262 R C 1.066 177.297 176.300 -0.115 0.000 1.120 262 R CA 0.804 56.844 56.100 -0.099 0.000 0.882 262 R CB -0.234 29.992 30.300 -0.124 0.000 0.806 262 R HN 0.270 nan 8.270 nan 0.000 0.440 263 R N 1.481 121.851 120.500 -0.217 0.000 2.590 263 R HA -0.008 4.332 4.340 -0.001 0.000 0.274 263 R C -0.577 175.687 176.300 -0.060 0.000 1.061 263 R CA -0.004 55.955 56.100 -0.235 0.000 1.081 263 R CB 0.604 30.552 30.300 -0.586 0.000 0.984 263 R HN 0.297 nan 8.270 nan 0.000 0.448 264 E N 5.002 125.235 120.200 0.056 0.000 2.289 264 E HA 0.091 4.441 4.350 -0.001 0.000 0.278 264 E C -2.036 174.758 176.600 0.324 0.000 1.032 264 E CA -1.761 54.731 56.400 0.155 0.000 0.854 264 E CB 1.276 31.039 29.700 0.106 0.000 1.046 264 E HN 0.432 nan 8.360 nan 0.000 0.409 265 P HA -0.009 nan 4.420 nan 0.000 0.235 265 P C -0.409 176.999 177.300 0.180 0.000 1.765 265 P CA -0.045 63.238 63.100 0.306 0.000 1.034 265 P CB -0.335 31.559 31.700 0.324 0.000 1.984 266 S N 1.718 117.527 115.700 0.181 0.000 2.578 266 S HA 0.460 4.929 4.470 -0.001 0.000 0.283 266 S C -1.753 172.896 174.600 0.081 0.000 1.195 266 S CA -1.616 56.653 58.200 0.115 0.000 1.050 266 S CB 1.320 64.587 63.200 0.113 0.000 1.012 266 S HN -0.085 nan 8.310 nan 0.000 0.511 267 P HA -0.162 nan 4.420 nan 0.000 0.215 267 P C 1.434 178.755 177.300 0.035 0.000 1.163 267 P CA 1.122 64.231 63.100 0.016 0.000 0.894 267 P CB -0.033 31.669 31.700 0.004 0.000 0.791 268 I N -1.078 119.526 120.570 0.056 0.000 2.179 268 I HA -0.166 4.004 4.170 -0.001 0.000 0.242 268 I C 2.412 178.600 176.117 0.118 0.000 1.088 268 I CA 1.754 63.098 61.300 0.074 0.000 1.357 268 I CB -1.885 36.155 38.000 0.068 0.000 1.051 268 I HN 0.029 nan 8.210 nan 0.000 0.409 269 S N 0.755 116.547 115.700 0.152 0.000 2.383 269 S HA -0.120 4.350 4.470 -0.001 0.000 0.229 269 S C 2.087 176.897 174.600 0.351 0.000 1.030 269 S CA 1.144 59.490 58.200 0.243 0.000 1.002 269 S CB -0.159 63.218 63.200 0.294 0.000 0.829 269 S HN 0.336 nan 8.310 nan 0.000 0.467 270 I N 1.505 122.196 120.570 0.202 0.000 2.202 270 I HA -0.144 4.026 4.170 -0.001 0.000 0.242 270 I C 2.726 178.933 176.117 0.151 0.000 1.091 270 I CA 1.332 62.656 61.300 0.039 0.000 1.368 270 I CB -0.532 37.362 38.000 -0.175 0.000 1.058 270 I HN 0.431 nan 8.210 nan 0.000 0.410 271 S N 0.955 116.725 115.700 0.117 0.000 2.368 271 S HA -0.160 4.310 4.470 -0.001 0.000 0.225 271 S C 2.194 176.953 174.600 0.264 0.000 1.030 271 S CA 0.641 58.931 58.200 0.149 0.000 0.999 271 S CB -0.414 62.823 63.200 0.061 0.000 0.844 271 S HN 0.290 nan 8.310 nan 0.000 0.459 272 R N 1.015 121.643 120.500 0.214 0.000 2.083 272 R HA 0.023 4.362 4.340 -0.001 0.000 0.237 272 R C 2.409 178.833 176.300 0.205 0.000 1.137 272 R CA 1.434 57.651 56.100 0.194 0.000 0.951 272 R CB -1.479 28.914 30.300 0.155 0.000 0.851 272 R HN 0.464 nan 8.270 nan 0.000 0.434 273 V N 1.485 121.558 119.914 0.264 0.000 2.759 273 V HA -0.143 3.977 4.120 -0.001 0.000 0.256 273 V C 2.217 178.462 176.094 0.251 0.000 1.080 273 V CA 1.095 63.553 62.300 0.264 0.000 1.101 273 V CB -0.379 31.696 31.823 0.420 0.000 0.698 273 V HN 0.237 nan 8.190 nan 0.000 0.477 274 L N 0.299 121.699 121.223 0.294 0.000 2.610 274 L HA 0.221 4.560 4.340 -0.001 0.000 0.232 274 L C 1.663 178.639 176.870 0.177 0.000 1.149 274 L CA 0.916 55.943 54.840 0.313 0.000 0.872 274 L CB -0.340 41.987 42.059 0.447 0.000 0.992 274 L HN 0.554 nan 8.230 nan 0.000 0.447 275 G N -1.174 107.686 108.800 0.100 0.000 2.134 275 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.209 275 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.209 275 G C -0.279 174.466 174.900 -0.258 0.000 0.993 275 G CA -0.584 44.459 45.100 -0.095 0.000 0.669 275 G HN 0.247 nan 8.290 nan 0.000 0.519 276 Y N 0.347 120.691 120.300 0.074 0.000 2.352 276 Y HA 0.546 5.096 4.550 -0.001 0.000 0.339 276 Y C 0.103 176.035 175.900 0.054 0.000 0.992 276 Y CA -1.200 56.937 58.100 0.061 0.000 1.100 276 Y CB 1.729 40.225 38.460 0.059 0.000 1.192 276 Y HN 0.063 nan 8.280 nan 0.000 0.458 277 D N 3.523 124.022 120.400 0.165 0.000 2.453 277 D HA 0.351 4.990 4.640 -0.001 0.000 0.223 277 D C -1.197 175.169 176.300 0.111 0.000 1.183 277 D CA 0.226 54.292 54.000 0.111 0.000 0.933 277 D CB 0.206 41.048 40.800 0.071 0.000 1.038 277 D HN 0.248 nan 8.370 nan 0.000 0.513 278 V N 3.607 123.585 119.914 0.107 0.000 2.876 278 V HA 0.266 4.385 4.120 -0.001 0.000 0.312 278 V C 0.236 176.368 176.094 0.063 0.000 1.085 278 V CA -0.649 61.699 62.300 0.079 0.000 0.945 278 V CB 2.092 33.959 31.823 0.074 0.000 1.017 278 V HN 0.296 nan 8.190 nan 0.000 0.428 279 Q N 0.512 120.341 119.800 0.048 0.000 2.245 279 Q HA 0.287 4.627 4.340 -0.001 0.000 0.250 279 Q C 0.251 176.271 176.000 0.034 0.000 0.830 279 Q CA 0.199 56.027 55.803 0.041 0.000 0.950 279 Q CB 1.044 29.804 28.738 0.035 0.000 1.124 279 Q HN 0.729 nan 8.270 nan 0.000 0.502 280 Q N -0.684 119.133 119.800 0.028 0.000 2.356 280 Q HA 0.653 4.992 4.340 -0.001 0.000 0.270 280 Q C -0.089 175.919 176.000 0.014 0.000 1.058 280 Q CA -0.188 55.628 55.803 0.020 0.000 0.802 280 Q CB 1.600 30.348 28.738 0.016 0.000 1.303 280 Q HN 0.164 nan 8.270 nan 0.000 0.444 281 A N 3.075 125.901 122.820 0.010 0.000 1.972 281 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 281 A C 1.830 179.409 177.584 -0.009 0.000 1.169 281 A CA 1.915 53.953 52.037 0.000 0.000 0.635 281 A CB -0.701 18.299 19.000 0.001 0.000 0.810 281 A HN 0.861 nan 8.150 nan 0.000 0.446 282 A N -0.495 122.322 122.820 -0.005 0.000 1.972 282 A HA -0.220 4.100 4.320 -0.001 0.000 0.219 282 A C 2.053 179.630 177.584 -0.011 0.000 1.169 282 A CA 1.605 53.637 52.037 -0.009 0.000 0.635 282 A CB -0.535 18.463 19.000 -0.004 0.000 0.810 282 A HN 0.676 nan 8.150 nan 0.000 0.446 283 Q N -0.271 119.526 119.800 -0.005 0.000 2.170 283 Q HA -0.103 4.237 4.340 -0.001 0.000 0.203 283 Q C 1.914 177.902 176.000 -0.021 0.000 0.976 283 Q CA 1.237 57.037 55.803 -0.004 0.000 0.858 283 Q CB -0.443 28.301 28.738 0.010 0.000 0.907 283 Q HN 0.700 nan 8.270 nan 0.000 0.433 284 L N 1.021 122.223 121.223 -0.034 0.000 2.089 284 L HA -0.249 4.091 4.340 -0.001 0.000 0.213 284 L C 1.492 178.318 176.870 -0.074 0.000 1.079 284 L CA 1.045 55.845 54.840 -0.068 0.000 0.758 284 L CB -0.521 41.495 42.059 -0.072 0.000 0.891 284 L HN 0.254 nan 8.230 nan 0.000 0.433 285 D N -0.306 120.062 120.400 -0.054 0.000 2.378 285 D HA -0.092 4.548 4.640 -0.001 0.000 0.227 285 D C 0.770 177.047 176.300 -0.039 0.000 1.012 285 D CA 0.734 54.704 54.000 -0.051 0.000 0.905 285 D CB 0.075 40.851 40.800 -0.040 0.000 0.895 285 D HN 0.414 nan 8.370 nan 0.000 0.532 286 D N -0.287 120.094 120.400 -0.033 0.000 2.433 286 D HA 0.050 4.689 4.640 -0.001 0.000 0.211 286 D C 0.170 176.463 176.300 -0.012 0.000 1.114 286 D CA 0.108 54.098 54.000 -0.017 0.000 0.837 286 D CB 1.417 42.215 40.800 -0.005 0.000 0.984 286 D HN -0.042 nan 8.370 nan 0.000 0.505 287 V N 2.387 122.280 119.914 -0.035 0.000 2.318 287 V HA 0.208 4.328 4.120 -0.001 0.000 0.271 287 V C -0.121 175.950 176.094 -0.038 0.000 1.030 287 V CA -0.742 61.541 62.300 -0.028 0.000 0.844 287 V CB 1.184 32.962 31.823 -0.075 0.000 1.015 287 V HN -0.079 nan 8.190 nan 0.000 0.460 288 L N 6.395 127.623 121.223 0.008 0.000 2.331 288 L HA 0.496 4.836 4.340 -0.001 0.000 0.278 288 L C 0.100 177.009 176.870 0.064 0.000 1.106 288 L CA 0.605 55.458 54.840 0.021 0.000 0.824 288 L CB 1.361 43.439 42.059 0.031 0.000 1.142 288 L HN 0.413 nan 8.230 nan 0.000 0.443 289 V N 1.452 121.415 119.914 0.082 0.000 3.040 289 V HA 0.691 4.811 4.120 -0.001 0.000 0.312 289 V C -0.330 175.902 176.094 0.231 0.000 1.115 289 V CA -0.744 61.667 62.300 0.185 0.000 0.998 289 V CB 2.312 34.280 31.823 0.243 0.000 1.042 289 V HN 0.716 nan 8.190 nan 0.000 0.433 290 S N 1.486 117.308 115.700 0.203 0.000 2.561 290 S HA 0.739 5.208 4.470 -0.001 0.000 0.303 290 S C -0.007 174.546 174.600 -0.078 0.000 1.110 290 S CA -0.384 57.881 58.200 0.108 0.000 1.034 290 S CB 1.692 64.924 63.200 0.053 0.000 1.010 290 S HN 1.185 nan 8.310 nan 0.000 0.482 291 A N 2.446 125.109 122.820 -0.262 0.000 2.511 291 A HA 0.321 4.640 4.320 -0.001 0.000 0.242 291 A C 1.195 178.593 177.584 -0.311 0.000 1.069 291 A CA -0.045 51.620 52.037 -0.620 0.000 0.763 291 A CB 0.151 18.832 19.000 -0.531 0.000 1.001 291 A HN 0.812 nan 8.150 nan 0.000 0.498 292 R N 1.237 121.553 120.500 -0.306 0.000 2.092 292 R HA 0.105 4.445 4.340 -0.001 0.000 0.231 292 R C 1.684 177.790 176.300 -0.323 0.000 1.119 292 R CA 1.905 57.840 56.100 -0.274 0.000 0.970 292 R CB -0.151 29.959 30.300 -0.316 0.000 0.864 292 R HN 1.533 nan 8.270 nan 0.000 0.440 293 G N -2.707 105.919 108.800 -0.290 0.000 2.260 293 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.179 293 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.179 293 G C 0.837 175.634 174.900 -0.171 0.000 1.002 293 G CA 0.070 45.034 45.100 -0.227 0.000 0.677 293 G HN 0.323 nan 8.290 nan 0.000 0.486 294 Y N 0.618 120.861 120.300 -0.095 0.000 2.081 294 Y HA -0.158 4.391 4.550 -0.001 0.000 0.280 294 Y C 3.125 178.979 175.900 -0.077 0.000 1.163 294 Y CA 2.073 60.113 58.100 -0.101 0.000 1.135 294 Y CB -0.198 38.201 38.460 -0.102 0.000 0.970 294 Y HN 0.196 nan 8.280 nan 0.000 0.498 295 R N 0.504 121.073 120.500 0.114 0.000 2.097 295 R HA -0.247 4.093 4.340 -0.001 0.000 0.236 295 R C 2.366 178.683 176.300 0.028 0.000 1.135 295 R CA 2.064 58.202 56.100 0.064 0.000 0.934 295 R CB -0.894 29.441 30.300 0.058 0.000 0.846 295 R HN 0.417 nan 8.270 nan 0.000 0.431 296 L N 0.992 122.216 121.223 0.001 0.000 2.093 296 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 296 L C 2.223 179.080 176.870 -0.022 0.000 1.085 296 L CA 1.083 55.914 54.840 -0.016 0.000 0.755 296 L CB -0.097 41.941 42.059 -0.035 0.000 0.904 296 L HN 0.213 nan 8.230 nan 0.000 0.435 297 L N -0.212 120.996 121.223 -0.026 0.000 2.027 297 L HA -0.225 4.115 4.340 -0.001 0.000 0.206 297 L C 2.683 179.548 176.870 -0.009 0.000 1.074 297 L CA 1.572 56.394 54.840 -0.029 0.000 0.745 297 L CB -0.588 41.448 42.059 -0.038 0.000 0.898 297 L HN 0.287 nan 8.230 nan 0.000 0.433 298 K N -0.365 120.040 120.400 0.009 0.000 2.021 298 K HA -0.110 4.210 4.320 -0.001 0.000 0.205 298 K C 2.069 178.672 176.600 0.004 0.000 1.047 298 K CA 1.714 58.004 56.287 0.004 0.000 0.943 298 K CB 0.008 32.510 32.500 0.003 0.000 0.725 298 K HN 0.158 nan 8.250 nan 0.000 0.439 299 T N 0.767 115.327 114.554 0.010 0.000 2.701 299 T HA -0.083 4.266 4.350 -0.001 0.000 0.263 299 T C 1.897 176.600 174.700 0.003 0.000 1.040 299 T CA 1.485 63.591 62.100 0.010 0.000 1.147 299 T CB -0.014 68.864 68.868 0.017 0.000 0.865 299 T HN -0.002 nan 8.240 nan 0.000 0.426 300 V N 1.144 121.057 119.914 -0.002 0.000 2.436 300 V HA 0.178 4.298 4.120 -0.001 0.000 0.240 300 V C 2.752 178.839 176.094 -0.011 0.000 1.040 300 V CA 1.208 63.504 62.300 -0.007 0.000 1.052 300 V CB -0.981 30.835 31.823 -0.011 0.000 0.707 300 V HN 0.459 nan 8.190 nan 0.000 0.469 301 A N -0.769 122.040 122.820 -0.018 0.000 2.168 301 A HA -0.061 4.259 4.320 -0.001 0.000 0.215 301 A C 1.226 178.801 177.584 -0.015 0.000 1.152 301 A CA 0.312 52.336 52.037 -0.022 0.000 0.716 301 A CB -0.247 18.732 19.000 -0.035 0.000 0.794 301 A HN 0.449 nan 8.150 nan 0.000 0.465 302 R N -1.488 119.007 120.500 -0.009 0.000 3.422 302 R HA -0.145 4.195 4.340 -0.001 0.000 0.267 302 R C -0.657 175.640 176.300 -0.005 0.000 1.074 302 R CA 0.624 56.722 56.100 -0.005 0.000 0.718 302 R CB -2.577 27.721 30.300 -0.003 0.000 1.157 302 R HN 0.428 nan 8.270 nan 0.000 0.440 303 I N 1.592 122.157 120.570 -0.008 0.000 2.315 303 I HA 0.242 4.412 4.170 -0.001 0.000 0.291 303 I C -1.619 174.493 176.117 -0.007 0.000 1.006 303 I CA -2.923 58.373 61.300 -0.007 0.000 1.265 303 I CB 0.880 38.873 38.000 -0.012 0.000 1.387 303 I HN -0.220 nan 8.210 nan 0.000 0.475 304 P HA -0.011 nan 4.420 nan 0.000 0.264 304 P C 1.002 178.283 177.300 -0.031 0.000 1.183 304 P CA -0.169 62.928 63.100 -0.006 0.000 0.763 304 P CB 0.735 32.442 31.700 0.011 0.000 0.807 305 L N 4.033 125.210 121.223 -0.077 0.000 2.021 305 L HA -0.289 4.051 4.340 -0.001 0.000 0.215 305 L C 2.336 179.053 176.870 -0.255 0.000 1.074 305 L CA 2.650 57.351 54.840 -0.232 0.000 0.760 305 L CB -1.456 40.447 42.059 -0.260 0.000 0.889 305 L HN 0.473 nan 8.230 nan 0.000 0.433 306 S N -0.822 114.890 115.700 0.019 0.000 2.372 306 S HA -0.234 4.236 4.470 -0.001 0.000 0.227 306 S C 1.952 176.681 174.600 0.215 0.000 1.044 306 S CA 1.716 60.061 58.200 0.241 0.000 1.050 306 S CB -0.877 62.421 63.200 0.162 0.000 0.901 306 S HN 0.352 nan 8.310 nan 0.000 0.447 307 I N 2.584 123.214 120.570 0.100 0.000 2.617 307 I HA 0.049 4.219 4.170 -0.001 0.000 0.256 307 I C 2.761 178.932 176.117 0.089 0.000 1.167 307 I CA 0.976 62.333 61.300 0.094 0.000 1.469 307 I CB -2.221 35.812 38.000 0.056 0.000 1.098 307 I HN 0.494 nan 8.210 nan 0.000 0.436 308 G N 0.021 108.843 108.800 0.036 0.000 2.422 308 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.218 308 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.218 308 G C 1.665 176.659 174.900 0.156 0.000 1.140 308 G CA 0.349 45.480 45.100 0.052 0.000 0.775 308 G HN 0.311 nan 8.290 nan 0.000 0.545 309 Y N 0.977 121.458 120.300 0.301 0.000 2.165 309 Y HA -0.173 4.377 4.550 -0.001 0.000 0.286 309 Y C 2.857 178.848 175.900 0.152 0.000 1.155 309 Y CA 1.495 59.770 58.100 0.291 0.000 1.164 309 Y CB -0.276 38.294 38.460 0.182 0.000 0.978 309 Y HN 0.253 nan 8.280 nan 0.000 0.513 310 N N -0.308 118.554 118.700 0.271 0.000 2.084 310 N HA -0.183 4.557 4.740 -0.001 0.000 0.190 310 N C 1.744 177.346 175.510 0.154 0.000 1.030 310 N CA 1.438 54.592 53.050 0.173 0.000 0.849 310 N CB -0.296 38.273 38.487 0.136 0.000 1.012 310 N HN 0.052 nan 8.380 nan 0.000 0.423 311 V N 1.026 121.022 119.914 0.137 0.000 2.343 311 V HA -0.171 3.948 4.120 -0.001 0.000 0.247 311 V C 2.260 178.458 176.094 0.175 0.000 1.051 311 V CA 1.322 63.716 62.300 0.155 0.000 1.036 311 V CB -0.422 31.419 31.823 0.030 0.000 0.654 311 V HN 0.157 nan 8.190 nan 0.000 0.451 312 V N 0.028 119.961 119.914 0.032 0.000 2.515 312 V HA -0.217 3.903 4.120 -0.001 0.000 0.250 312 V C 2.578 178.705 176.094 0.055 0.000 1.058 312 V CA 2.012 64.285 62.300 -0.046 0.000 1.064 312 V CB -0.817 30.821 31.823 -0.308 0.000 0.675 312 V HN 0.485 nan 8.190 nan 0.000 0.461 313 R N 0.471 121.030 120.500 0.098 0.000 2.094 313 R HA -0.216 4.124 4.340 -0.001 0.000 0.239 313 R C 2.269 178.583 176.300 0.023 0.000 1.137 313 R CA 2.508 58.653 56.100 0.075 0.000 0.943 313 R CB -0.566 29.787 30.300 0.089 0.000 0.850 313 R HN 0.511 nan 8.270 nan 0.000 0.433 314 M N -1.411 118.202 119.600 0.020 0.000 2.123 314 M HA -0.016 4.463 4.480 -0.001 0.000 0.263 314 M C 0.955 177.065 176.300 -0.316 0.000 1.069 314 M CA 1.656 56.857 55.300 -0.165 0.000 1.133 314 M CB 0.085 32.541 32.600 -0.240 0.000 1.356 314 M HN 0.188 nan 8.290 nan 0.000 0.415 315 F N -0.071 119.859 119.950 -0.034 0.000 2.714 315 F HA 0.180 4.707 4.527 -0.000 0.000 0.294 315 F C 1.321 177.090 175.800 -0.052 0.000 1.120 315 F CA 0.177 58.151 58.000 -0.042 0.000 1.398 315 F CB 0.057 39.027 39.000 -0.051 0.000 1.120 315 F HN 0.057 nan 8.300 nan 0.000 0.589 316 K N -0.710 119.746 120.400 0.093 0.000 4.378 316 K HA -0.228 4.092 4.320 -0.001 0.000 0.416 316 K C 0.514 177.105 176.600 -0.016 0.000 0.469 316 K CA 1.971 58.271 56.287 0.021 0.000 1.807 316 K CB -1.781 30.729 32.500 0.017 0.000 0.965 316 K HN 0.475 nan 8.250 nan 0.000 0.530 317 T N -2.691 111.868 114.554 0.010 0.000 2.896 317 T HA 0.580 4.930 4.350 -0.001 0.000 0.297 317 T C 0.692 175.361 174.700 -0.052 0.000 1.108 317 T CA -0.457 61.618 62.100 -0.041 0.000 1.004 317 T CB 1.831 70.689 68.868 -0.017 0.000 1.159 317 T HN 0.094 nan 8.240 nan 0.000 0.499 318 L N 1.166 122.332 121.223 -0.095 0.000 2.079 318 L HA 0.045 4.385 4.340 -0.001 0.000 0.210 318 L C 2.066 178.897 176.870 -0.066 0.000 1.081 318 L CA 2.355 57.135 54.840 -0.100 0.000 0.752 318 L CB -0.953 41.047 42.059 -0.098 0.000 0.896 318 L HN 0.968 nan 8.230 nan 0.000 0.433 319 D N -1.466 118.915 120.400 -0.033 0.000 2.104 319 D HA -0.220 4.419 4.640 -0.001 0.000 0.194 319 D C 2.020 178.321 176.300 0.002 0.000 0.994 319 D CA 1.197 55.190 54.000 -0.011 0.000 0.830 319 D CB 0.056 40.860 40.800 0.006 0.000 0.959 319 D HN 0.358 nan 8.370 nan 0.000 0.452 320 Q N -0.220 119.600 119.800 0.033 0.000 2.230 320 Q HA -0.006 4.334 4.340 -0.001 0.000 0.202 320 Q C 2.475 178.519 176.000 0.073 0.000 0.963 320 Q CA 0.517 56.385 55.803 0.109 0.000 0.866 320 Q CB -0.093 28.758 28.738 0.188 0.000 0.931 320 Q HN 0.515 nan 8.270 nan 0.000 0.452 321 I N 0.904 121.414 120.570 -0.100 0.000 2.439 321 I HA -0.198 3.972 4.170 -0.001 0.000 0.251 321 I C 2.065 178.015 176.117 -0.277 0.000 1.139 321 I CA 1.212 62.269 61.300 -0.406 0.000 1.438 321 I CB -0.218 37.566 38.000 -0.361 0.000 1.085 321 I HN 0.118 nan 8.210 nan 0.000 0.427 322 S N 0.064 115.681 115.700 -0.138 0.000 2.562 322 S HA -0.002 4.468 4.470 -0.001 0.000 0.221 322 S C 1.595 176.160 174.600 -0.059 0.000 0.975 322 S CA 0.244 58.387 58.200 -0.094 0.000 0.918 322 S CB -0.192 62.973 63.200 -0.059 0.000 0.772 322 S HN 0.401 nan 8.310 nan 0.000 0.531 323 K N 1.059 121.438 120.400 -0.035 0.000 2.374 323 K HA 0.436 4.755 4.320 -0.001 0.000 0.196 323 K C 0.508 177.124 176.600 0.026 0.000 1.023 323 K CA 0.143 56.434 56.287 0.007 0.000 1.103 323 K CB 0.530 33.052 32.500 0.037 0.000 0.848 323 K HN 0.450 nan 8.250 nan 0.000 0.528 324 A N 1.358 124.170 122.820 -0.013 0.000 2.279 324 A HA 0.447 4.767 4.320 -0.001 0.000 0.303 324 A C 0.256 177.832 177.584 -0.013 0.000 1.108 324 A CA -0.545 51.508 52.037 0.028 0.000 0.830 324 A CB 0.702 19.659 19.000 -0.071 0.000 1.106 324 A HN 0.192 nan 8.150 nan 0.000 0.493 325 S N 0.071 115.786 115.700 0.024 0.000 2.747 325 S HA 0.458 4.927 4.470 -0.001 0.000 0.300 325 S C 0.998 175.600 174.600 0.003 0.000 1.121 325 S CA -0.076 58.127 58.200 0.006 0.000 0.995 325 S CB 0.818 64.028 63.200 0.017 0.000 1.113 325 S HN 0.721 nan 8.310 nan 0.000 0.547 326 V N 1.405 121.316 119.914 -0.004 0.000 2.252 326 V HA -0.200 3.920 4.120 -0.001 0.000 0.249 326 V C 2.632 178.736 176.094 0.015 0.000 1.056 326 V CA 2.527 64.825 62.300 -0.003 0.000 1.022 326 V CB -1.458 30.362 31.823 -0.005 0.000 0.641 326 V HN 0.890 nan 8.190 nan 0.000 0.445 327 E N 0.319 120.532 120.200 0.021 0.000 2.085 327 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 327 E C 1.930 178.562 176.600 0.053 0.000 0.994 327 E CA 1.553 57.971 56.400 0.030 0.000 0.801 327 E CB -0.437 29.277 29.700 0.025 0.000 0.743 327 E HN 0.632 nan 8.360 nan 0.000 0.453 328 D N 0.138 120.581 120.400 0.072 0.000 2.097 328 D HA -0.129 4.511 4.640 -0.001 0.000 0.195 328 D C 1.988 178.410 176.300 0.203 0.000 0.989 328 D CA 0.829 54.909 54.000 0.134 0.000 0.827 328 D CB -0.319 40.584 40.800 0.171 0.000 0.966 328 D HN 0.155 nan 8.370 nan 0.000 0.456 329 L N 0.478 121.783 121.223 0.137 0.000 2.131 329 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 329 L C 2.116 179.048 176.870 0.103 0.000 1.092 329 L CA 1.070 55.971 54.840 0.102 0.000 0.759 329 L CB -0.320 41.712 42.059 -0.045 0.000 0.903 329 L HN -0.021 nan 8.230 nan 0.000 0.435 330 K N 0.340 120.782 120.400 0.070 0.000 2.515 330 K HA -0.114 4.206 4.320 -0.001 0.000 0.196 330 K C 1.549 178.187 176.600 0.063 0.000 1.038 330 K CA 0.651 56.970 56.287 0.054 0.000 0.967 330 K CB -0.020 32.501 32.500 0.035 0.000 0.780 330 K HN 0.326 nan 8.250 nan 0.000 0.483 331 K N 0.878 121.328 120.400 0.084 0.000 2.525 331 K HA 0.029 4.349 4.320 -0.001 0.000 0.192 331 K C 0.076 176.718 176.600 0.069 0.000 1.029 331 K CA 0.220 56.546 56.287 0.064 0.000 1.029 331 K CB 0.300 32.832 32.500 0.052 0.000 0.814 331 K HN -0.093 nan 8.250 nan 0.000 0.503 332 V N 1.775 121.749 119.914 0.100 0.000 2.472 332 V HA 0.083 4.203 4.120 -0.001 0.000 0.290 332 V C 0.229 176.366 176.094 0.072 0.000 1.037 332 V CA -1.040 61.321 62.300 0.102 0.000 0.908 332 V CB 1.583 33.500 31.823 0.157 0.000 0.985 332 V HN 0.174 nan 8.190 nan 0.000 0.454 333 E N 2.671 122.908 120.200 0.063 0.000 2.366 333 E HA 0.342 4.692 4.350 -0.001 0.000 0.266 333 E C 1.113 177.746 176.600 0.055 0.000 1.015 333 E CA 0.954 57.385 56.400 0.052 0.000 0.906 333 E CB 0.359 30.088 29.700 0.048 0.000 0.979 333 E HN 1.052 nan 8.360 nan 0.000 0.443 334 G N 4.083 112.910 108.800 0.045 0.000 2.195 334 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.224 334 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.224 334 G C -0.120 174.801 174.900 0.035 0.000 0.990 334 G CA 0.038 45.162 45.100 0.041 0.000 0.639 334 G HN 0.492 nan 8.290 nan 0.000 0.514 335 I N 2.282 122.874 120.570 0.037 0.000 2.328 335 I HA 0.659 4.829 4.170 -0.001 0.000 0.287 335 I C 0.979 177.110 176.117 0.024 0.000 1.012 335 I CA -0.148 61.169 61.300 0.028 0.000 1.195 335 I CB 1.291 39.311 38.000 0.034 0.000 1.350 335 I HN 0.242 nan 8.210 nan 0.000 0.464 336 G N 3.628 112.437 108.800 0.016 0.000 2.753 336 G HA2 0.303 4.262 3.960 -0.001 0.000 0.285 336 G HA3 0.303 4.262 3.960 -0.001 0.000 0.285 336 G C 0.575 175.480 174.900 0.008 0.000 1.344 336 G CA -0.278 44.830 45.100 0.014 0.000 1.050 336 G HN 0.483 nan 8.290 nan 0.000 0.532 337 E N -0.585 119.619 120.200 0.007 0.000 2.171 337 E HA -0.155 4.195 4.350 -0.001 0.000 0.197 337 E C 2.127 178.726 176.600 -0.002 0.000 0.997 337 E CA 1.031 57.432 56.400 0.002 0.000 0.810 337 E CB 0.069 29.770 29.700 0.002 0.000 0.738 337 E HN 0.520 nan 8.360 nan 0.000 0.467 338 K N 0.317 120.716 120.400 -0.001 0.000 1.991 338 K HA -0.081 4.239 4.320 -0.001 0.000 0.207 338 K C 2.175 178.771 176.600 -0.007 0.000 1.045 338 K CA 0.732 57.017 56.287 -0.003 0.000 0.937 338 K CB 0.144 32.644 32.500 -0.000 0.000 0.720 338 K HN -0.109 nan 8.250 nan 0.000 0.438 339 R N 0.367 120.864 120.500 -0.005 0.000 2.091 339 R HA -0.105 4.234 4.340 -0.001 0.000 0.238 339 R C 2.295 178.583 176.300 -0.021 0.000 1.136 339 R CA 1.443 57.538 56.100 -0.010 0.000 0.959 339 R CB -0.947 29.351 30.300 -0.003 0.000 0.856 339 R HN 0.321 nan 8.270 nan 0.000 0.437 340 A N 1.238 124.048 122.820 -0.017 0.000 1.908 340 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 340 A C 2.293 179.857 177.584 -0.033 0.000 1.181 340 A CA 1.594 53.615 52.037 -0.026 0.000 0.627 340 A CB -0.309 18.684 19.000 -0.011 0.000 0.818 340 A HN 0.111 nan 8.150 nan 0.000 0.445 341 R N -0.317 120.169 120.500 -0.023 0.000 2.062 341 R HA 0.081 4.420 4.340 -0.001 0.000 0.231 341 R C 2.487 178.770 176.300 -0.028 0.000 1.136 341 R CA 1.583 57.669 56.100 -0.023 0.000 0.948 341 R CB -1.120 29.171 30.300 -0.016 0.000 0.845 341 R HN 0.470 nan 8.270 nan 0.000 0.430 342 A N 0.743 123.548 122.820 -0.025 0.000 1.892 342 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 342 A C 2.228 179.791 177.584 -0.036 0.000 1.188 342 A CA 1.858 53.880 52.037 -0.025 0.000 0.631 342 A CB -0.794 18.194 19.000 -0.020 0.000 0.822 342 A HN 0.271 nan 8.150 nan 0.000 0.447 343 I N -1.038 119.503 120.570 -0.048 0.000 2.113 343 I HA -0.238 3.932 4.170 -0.001 0.000 0.238 343 I C 2.877 178.948 176.117 -0.075 0.000 1.070 343 I CA 1.669 62.926 61.300 -0.071 0.000 1.332 343 I CB -0.551 37.389 38.000 -0.100 0.000 1.044 343 I HN 0.442 nan 8.210 nan 0.000 0.402 344 S N 0.536 116.192 115.700 -0.074 0.000 2.353 344 S HA -0.248 4.222 4.470 -0.001 0.000 0.222 344 S C 1.924 176.494 174.600 -0.049 0.000 1.035 344 S CA 1.942 60.101 58.200 -0.068 0.000 1.025 344 S CB -0.298 62.867 63.200 -0.058 0.000 0.902 344 S HN 0.426 nan 8.310 nan 0.000 0.440 345 E N 0.656 120.833 120.200 -0.039 0.000 2.106 345 E HA -0.090 4.260 4.350 -0.001 0.000 0.192 345 E C 2.444 179.029 176.600 -0.024 0.000 0.984 345 E CA 1.323 57.705 56.400 -0.030 0.000 0.806 345 E CB -0.191 29.494 29.700 -0.024 0.000 0.750 345 E HN 0.754 nan 8.360 nan 0.000 0.458 346 S N 0.735 116.419 115.700 -0.027 0.000 2.383 346 S HA -0.104 4.366 4.470 -0.001 0.000 0.227 346 S C 2.065 176.653 174.600 -0.021 0.000 1.026 346 S CA 0.607 58.794 58.200 -0.021 0.000 0.981 346 S CB -0.364 62.821 63.200 -0.024 0.000 0.818 346 S HN 0.164 nan 8.310 nan 0.000 0.472 347 I N 2.769 123.319 120.570 -0.033 0.000 2.233 347 I HA -0.153 4.017 4.170 -0.001 0.000 0.243 347 I C 2.992 179.099 176.117 -0.017 0.000 1.093 347 I CA 1.368 62.648 61.300 -0.033 0.000 1.380 347 I CB -0.679 37.288 38.000 -0.054 0.000 1.067 347 I HN 0.483 nan 8.210 nan 0.000 0.413 348 S N -0.207 115.482 115.700 -0.019 0.000 2.382 348 S HA -0.221 4.248 4.470 -0.001 0.000 0.228 348 S C 2.131 176.743 174.600 0.020 0.000 1.027 348 S CA 1.582 59.777 58.200 -0.008 0.000 0.991 348 S CB -0.707 62.477 63.200 -0.026 0.000 0.823 348 S HN 0.432 nan 8.310 nan 0.000 0.469 349 S N 1.394 117.104 115.700 0.018 0.000 2.368 349 S HA 0.074 4.543 4.470 -0.001 0.000 0.224 349 S C 1.826 176.464 174.600 0.063 0.000 1.029 349 S CA 0.967 59.195 58.200 0.047 0.000 0.988 349 S CB -0.598 62.617 63.200 0.024 0.000 0.838 349 S HN 0.552 nan 8.310 nan 0.000 0.462 350 L N 0.826 122.066 121.223 0.028 0.000 2.056 350 L HA -0.037 4.303 4.340 -0.001 0.000 0.207 350 L C 2.668 179.550 176.870 0.020 0.000 1.078 350 L CA 1.325 56.174 54.840 0.015 0.000 0.749 350 L CB -0.352 41.706 42.059 -0.002 0.000 0.901 350 L HN 0.281 nan 8.230 nan 0.000 0.433 351 K N -1.211 119.207 120.400 0.030 0.000 2.209 351 K HA -0.238 4.081 4.320 -0.001 0.000 0.204 351 K C 2.002 178.642 176.600 0.066 0.000 1.048 351 K CA 1.228 57.535 56.287 0.033 0.000 0.940 351 K CB -0.152 32.365 32.500 0.028 0.000 0.729 351 K HN 0.299 nan 8.250 nan 0.000 0.451 352 H N 0.788 119.848 119.070 -0.017 0.000 2.403 352 H HA 0.084 4.639 4.556 -0.001 0.000 0.298 352 H C 1.714 177.033 175.328 -0.015 0.000 1.059 352 H CA 1.346 57.385 56.048 -0.015 0.000 1.363 352 H CB 0.378 30.131 29.762 -0.015 0.000 1.410 352 H HN 0.009 nan 8.280 nan 0.000 0.528 353 R N -0.399 120.055 120.500 -0.076 0.000 2.140 353 R HA 0.058 4.397 4.340 -0.001 0.000 0.213 353 R C 1.627 177.869 176.300 -0.097 0.000 1.059 353 R CA 0.765 56.789 56.100 -0.127 0.000 1.000 353 R CB 0.330 30.602 30.300 -0.047 0.000 0.910 353 R HN 0.114 nan 8.270 nan 0.000 0.455 354 K N 0.142 120.507 120.400 -0.058 0.000 2.284 354 K HA 0.073 4.393 4.320 -0.001 0.000 0.198 354 K C 1.169 177.739 176.600 -0.048 0.000 1.048 354 K CA 0.837 57.095 56.287 -0.049 0.000 0.987 354 K CB 0.607 33.087 32.500 -0.033 0.000 0.800 354 K HN 0.252 nan 8.250 nan 0.000 0.486 355 T N 0.000 114.527 114.554 -0.045 0.000 3.816 355 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 355 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 355 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 355 T HN 0.000 nan 8.240 nan 0.000 0.658