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 3c21_1_B 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 0.000 176.064 176.094 -0.051 0.000 1.182 7 V CA 0.000 62.303 62.300 0.005 0.000 1.235 7 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 8 P HA -0.034 nan 4.420 nan 0.000 0.259 8 P C 1.041 178.260 177.300 -0.135 0.000 1.155 8 P CA 0.496 63.550 63.100 -0.077 0.000 0.759 8 P CB 0.699 32.333 31.700 -0.110 0.000 0.753 9 Q N 3.520 123.270 119.800 -0.084 0.000 2.197 9 Q HA -0.255 4.088 4.340 0.005 0.000 0.207 9 Q C 1.800 177.728 176.000 -0.119 0.000 0.984 9 Q CA 2.066 57.814 55.803 -0.093 0.000 0.869 9 Q CB -0.382 28.323 28.738 -0.054 0.000 0.906 9 Q HN 0.653 nan 8.270 nan 0.000 0.426 10 E N -0.956 119.184 120.200 -0.101 0.000 2.077 10 E HA -0.194 4.160 4.350 0.005 0.000 0.193 10 E C 1.647 178.122 176.600 -0.208 0.000 0.989 10 E CA 1.193 57.544 56.400 -0.082 0.000 0.800 10 E CB -0.166 29.555 29.700 0.034 0.000 0.746 10 E HN 0.431 nan 8.360 nan 0.000 0.452 11 L N 0.818 121.848 121.223 -0.322 0.000 2.313 11 L HA -0.055 4.288 4.340 0.005 0.000 0.214 11 L C 1.900 178.528 176.870 -0.404 0.000 1.119 11 L CA 0.877 55.446 54.840 -0.452 0.000 0.809 11 L CB -0.129 41.569 42.059 -0.602 0.000 0.933 11 L HN 0.200 nan 8.230 nan 0.000 0.449 12 I N -0.427 119.952 120.570 -0.317 0.000 2.252 12 I HA -0.164 4.009 4.170 0.005 0.000 0.245 12 I C 2.395 178.364 176.117 -0.246 0.000 1.102 12 I CA 0.867 61.997 61.300 -0.283 0.000 1.385 12 I CB -1.203 36.679 38.000 -0.197 0.000 1.064 12 I HN 0.285 nan 8.210 nan 0.000 0.414 13 E N 1.262 121.329 120.200 -0.221 0.000 2.058 13 E HA -0.202 4.151 4.350 0.005 0.000 0.194 13 E C 2.103 178.568 176.600 -0.225 0.000 0.997 13 E CA 1.085 57.370 56.400 -0.191 0.000 0.801 13 E CB -0.276 29.325 29.700 -0.164 0.000 0.746 13 E HN 0.367 nan 8.360 nan 0.000 0.450 14 K N 0.599 120.809 120.400 -0.316 0.000 2.063 14 K HA -0.095 4.229 4.320 0.005 0.000 0.208 14 K C 2.136 178.589 176.600 -0.245 0.000 1.048 14 K CA 0.602 56.689 56.287 -0.332 0.000 0.928 14 K CB -0.511 31.670 32.500 -0.532 0.000 0.713 14 K HN 0.172 nan 8.250 nan 0.000 0.442 15 I N 1.727 122.134 120.570 -0.271 0.000 2.264 15 I HA -0.244 3.929 4.170 0.005 0.000 0.248 15 I C 1.971 178.001 176.117 -0.145 0.000 1.111 15 I CA 1.297 62.462 61.300 -0.224 0.000 1.382 15 I CB -0.854 36.929 38.000 -0.362 0.000 1.060 15 I HN 0.198 nan 8.210 nan 0.000 0.418 16 K N 0.537 120.849 120.400 -0.147 0.000 2.152 16 K HA -0.136 4.187 4.320 0.005 0.000 0.206 16 K C 2.144 178.691 176.600 -0.088 0.000 1.048 16 K CA 0.976 57.202 56.287 -0.102 0.000 0.933 16 K CB -0.200 32.240 32.500 -0.100 0.000 0.721 16 K HN 0.307 nan 8.250 nan 0.000 0.447 17 L N 1.222 122.380 121.223 -0.108 0.000 2.043 17 L HA -0.166 4.178 4.340 0.005 0.000 0.212 17 L C 1.980 178.807 176.870 -0.072 0.000 1.075 17 L CA 0.796 55.573 54.840 -0.104 0.000 0.752 17 L CB -0.534 41.449 42.059 -0.128 0.000 0.891 17 L HN 0.329 nan 8.230 nan 0.000 0.432 18 I N -3.381 117.159 120.570 -0.050 0.000 3.856 18 I HA 0.240 4.413 4.170 0.005 0.000 0.333 18 I C 0.388 176.508 176.117 0.006 0.000 1.525 18 I CA -0.057 61.236 61.300 -0.011 0.000 1.173 18 I CB -0.760 37.246 38.000 0.011 0.000 1.175 18 I HN -0.102 nan 8.210 nan 0.000 0.424 19 S N 2.975 118.670 115.700 -0.008 0.000 2.601 19 S HA 0.462 4.936 4.470 0.005 0.000 0.271 19 S C -2.388 172.220 174.600 0.013 0.000 1.305 19 S CA -0.687 57.516 58.200 0.005 0.000 1.022 19 S CB 0.697 63.890 63.200 -0.012 0.000 0.940 19 S HN 0.223 nan 8.310 nan 0.000 0.525 20 P HA 0.221 nan 4.420 nan 0.000 0.264 20 P C 0.895 178.205 177.300 0.017 0.000 1.193 20 P CA 0.939 64.054 63.100 0.025 0.000 0.763 20 P CB 0.329 32.048 31.700 0.032 0.000 0.810 21 G N 1.703 110.513 108.800 0.017 0.000 2.541 21 G HA2 -0.169 3.795 3.960 0.005 0.000 0.201 21 G HA3 -0.169 3.795 3.960 0.005 0.000 0.201 21 G C 0.338 175.246 174.900 0.013 0.000 1.026 21 G CA 0.143 45.251 45.100 0.012 0.000 0.687 21 G HN 0.731 nan 8.290 nan 0.000 0.492 22 T N -0.594 113.968 114.554 0.012 0.000 2.849 22 T HA 0.615 4.968 4.350 0.005 0.000 0.284 22 T C 1.112 175.840 174.700 0.046 0.000 1.004 22 T CA 0.490 62.598 62.100 0.014 0.000 1.021 22 T CB 1.872 70.734 68.868 -0.011 0.000 1.013 22 T HN 0.010 nan 8.240 nan 0.000 0.527 23 E N 0.004 120.249 120.200 0.075 0.000 2.072 23 E HA -0.075 4.278 4.350 0.005 0.000 0.191 23 E C 1.916 178.650 176.600 0.223 0.000 0.985 23 E CA 0.665 57.162 56.400 0.161 0.000 0.801 23 E CB -0.427 29.437 29.700 0.272 0.000 0.750 23 E HN 0.622 nan 8.360 nan 0.000 0.452 24 L N 1.524 122.845 121.223 0.163 0.000 1.989 24 L HA -0.201 4.143 4.340 0.005 0.000 0.211 24 L C 2.477 179.430 176.870 0.137 0.000 1.071 24 L CA 1.921 56.862 54.840 0.168 0.000 0.749 24 L CB -0.537 41.492 42.059 -0.050 0.000 0.890 24 L HN -0.039 nan 8.230 nan 0.000 0.431 25 R N 0.192 120.738 120.500 0.077 0.000 2.120 25 R HA -0.205 4.138 4.340 0.005 0.000 0.234 25 R C 2.317 178.663 176.300 0.076 0.000 1.123 25 R CA 2.009 58.150 56.100 0.068 0.000 0.975 25 R CB -0.562 29.764 30.300 0.043 0.000 0.866 25 R HN 0.520 nan 8.270 nan 0.000 0.446 26 K N -0.553 119.895 120.400 0.079 0.000 2.057 26 K HA -0.056 4.267 4.320 0.005 0.000 0.207 26 K C 1.843 178.489 176.600 0.077 0.000 1.049 26 K CA 1.398 57.722 56.287 0.061 0.000 0.931 26 K CB -0.252 32.278 32.500 0.050 0.000 0.714 26 K HN 0.243 nan 8.250 nan 0.000 0.440 27 A N 1.368 124.264 122.820 0.126 0.000 1.855 27 A HA -0.116 4.207 4.320 0.005 0.000 0.215 27 A C 2.118 179.812 177.584 0.182 0.000 1.191 27 A CA 1.302 53.438 52.037 0.164 0.000 0.613 27 A CB -0.731 18.396 19.000 0.212 0.000 0.829 27 A HN 0.314 nan 8.150 nan 0.000 0.442 28 L N -0.301 121.016 121.223 0.156 0.000 2.013 28 L HA -0.269 4.074 4.340 0.005 0.000 0.212 28 L C 2.198 179.136 176.870 0.112 0.000 1.073 28 L CA 1.751 56.672 54.840 0.134 0.000 0.753 28 L CB -0.827 41.295 42.059 0.105 0.000 0.890 28 L HN 0.361 nan 8.230 nan 0.000 0.432 29 D N -0.223 120.229 120.400 0.087 0.000 2.117 29 D HA -0.189 4.454 4.640 0.005 0.000 0.197 29 D C 1.838 178.173 176.300 0.058 0.000 0.987 29 D CA 1.219 55.255 54.000 0.060 0.000 0.829 29 D CB -0.202 40.623 40.800 0.040 0.000 0.961 29 D HN 0.303 nan 8.370 nan 0.000 0.460 30 D N 0.185 120.633 120.400 0.080 0.000 2.144 30 D HA -0.042 4.601 4.640 0.005 0.000 0.200 30 D C 2.324 178.748 176.300 0.207 0.000 0.978 30 D CA 0.230 54.280 54.000 0.083 0.000 0.833 30 D CB -0.040 40.748 40.800 -0.021 0.000 0.961 30 D HN 0.263 nan 8.370 nan 0.000 0.470 31 I N 0.595 121.320 120.570 0.260 0.000 2.179 31 I HA -0.236 3.937 4.170 0.005 0.000 0.242 31 I C 2.386 178.524 176.117 0.034 0.000 1.088 31 I CA 0.732 62.153 61.300 0.202 0.000 1.357 31 I CB -0.149 37.985 38.000 0.224 0.000 1.051 31 I HN -0.041 nan 8.210 nan 0.000 0.409 32 I N 0.764 121.364 120.570 0.049 0.000 2.208 32 I HA -0.322 3.852 4.170 0.005 0.000 0.245 32 I C 2.181 178.277 176.117 -0.035 0.000 1.097 32 I CA 1.623 62.932 61.300 0.015 0.000 1.363 32 I CB -0.487 37.531 38.000 0.031 0.000 1.051 32 I HN 0.293 nan 8.210 nan 0.000 0.413 33 N N 0.677 119.354 118.700 -0.039 0.000 2.270 33 N HA -0.053 4.691 4.740 0.005 0.000 0.181 33 N C 1.660 177.086 175.510 -0.140 0.000 1.016 33 N CA 1.178 54.190 53.050 -0.063 0.000 0.870 33 N CB -0.021 38.442 38.487 -0.041 0.000 0.979 33 N HN 0.303 nan 8.380 nan 0.000 0.431 34 A N -0.174 122.492 122.820 -0.257 0.000 2.167 34 A HA 0.077 4.400 4.320 0.005 0.000 0.214 34 A C 0.503 177.710 177.584 -0.628 0.000 1.151 34 A CA 0.346 52.041 52.037 -0.569 0.000 0.735 34 A CB -0.117 18.221 19.000 -1.102 0.000 0.802 34 A HN 0.402 nan 8.150 nan 0.000 0.467 35 N N -1.737 116.760 118.700 -0.339 0.000 2.818 35 N HA -0.138 4.605 4.740 0.005 0.000 0.250 35 N C -0.823 174.674 175.510 -0.021 0.000 1.108 35 N CA 0.910 53.876 53.050 -0.141 0.000 0.745 35 N CB -1.630 36.809 38.487 -0.080 0.000 1.104 35 N HN 0.375 nan 8.380 nan 0.000 0.557 36 F N 0.887 120.842 119.950 0.009 0.000 2.378 36 F HA 0.567 5.097 4.527 0.005 0.000 0.319 36 F C 1.903 177.702 175.800 -0.001 0.000 1.155 36 F CA -0.536 57.451 58.000 -0.022 0.000 1.157 36 F CB 0.120 39.069 39.000 -0.085 0.000 1.252 36 F HN -0.050 nan 8.300 nan 0.000 0.550 37 G N -0.589 108.337 108.800 0.210 0.000 2.477 37 G HA2 0.626 4.589 3.960 0.005 0.000 0.304 37 G HA3 0.626 4.589 3.960 0.005 0.000 0.304 37 G C -1.621 173.343 174.900 0.106 0.000 1.175 37 G CA -0.414 44.760 45.100 0.122 0.000 0.907 37 G HN 0.877 nan 8.290 nan 0.000 0.509 38 A N -0.174 122.696 122.820 0.083 0.000 2.488 38 A HA 0.628 4.952 4.320 0.005 0.000 0.295 38 A C -1.667 175.946 177.584 0.049 0.000 1.045 38 A CA -0.458 51.624 52.037 0.076 0.000 0.703 38 A CB 1.912 20.972 19.000 0.100 0.000 1.271 38 A HN 1.295 nan 8.150 nan 0.000 0.400 39 L N 3.340 124.594 121.223 0.052 0.000 2.568 39 L HA 0.674 5.017 4.340 0.005 0.000 0.262 39 L C -1.677 175.246 176.870 0.088 0.000 0.980 39 L CA -0.015 54.848 54.840 0.039 0.000 0.882 39 L CB 0.838 42.901 42.059 0.006 0.000 1.198 39 L HN 0.593 nan 8.230 nan 0.000 0.425 40 I N 4.516 125.157 120.570 0.118 0.000 2.404 40 I HA 0.420 4.594 4.170 0.005 0.000 0.293 40 I C -1.055 175.212 176.117 0.249 0.000 0.992 40 I CA -0.531 60.870 61.300 0.168 0.000 1.149 40 I CB 1.724 39.808 38.000 0.140 0.000 1.315 40 I HN 0.431 nan 8.210 nan 0.000 0.446 41 F N 7.507 127.498 119.950 0.068 0.000 2.426 41 F HA 0.575 5.105 4.527 0.005 0.000 0.348 41 F C -1.223 174.609 175.800 0.053 0.000 1.124 41 F CA -1.319 56.712 58.000 0.051 0.000 1.008 41 F CB 1.208 40.236 39.000 0.047 0.000 1.139 41 F HN 0.115 nan 8.300 nan 0.000 0.452 42 L N 7.526 128.645 121.223 -0.173 0.000 2.264 42 L HA 0.565 4.908 4.340 0.005 0.000 0.287 42 L C -0.676 175.896 176.870 -0.497 0.000 1.039 42 L CA -0.646 54.041 54.840 -0.254 0.000 0.829 42 L CB 0.961 42.955 42.059 -0.110 0.000 1.211 42 L HN 0.439 nan 8.230 nan 0.000 0.427 43 V N -1.016 118.622 119.914 -0.459 0.000 2.925 43 V HA 0.636 4.759 4.120 0.005 0.000 0.311 43 V C -0.076 175.962 176.094 -0.093 0.000 1.104 43 V CA -0.685 61.337 62.300 -0.463 0.000 0.954 43 V CB 2.275 33.567 31.823 -0.885 0.000 1.022 43 V HN 0.392 nan 8.190 nan 0.000 0.427 44 D N 0.861 121.240 120.400 -0.035 0.000 2.301 44 D HA 0.116 4.760 4.640 0.005 0.000 0.206 44 D C 0.102 176.434 176.300 0.053 0.000 0.979 44 D CA 1.346 55.400 54.000 0.090 0.000 0.874 44 D CB 0.552 41.394 40.800 0.071 0.000 0.968 44 D HN 0.869 nan 8.370 nan 0.000 0.510 45 D N -0.379 120.044 120.400 0.039 0.000 2.412 45 D HA 0.199 4.842 4.640 0.005 0.000 0.276 45 D C -2.001 174.361 176.300 0.102 0.000 1.196 45 D CA -2.082 51.944 54.000 0.044 0.000 0.905 45 D CB 1.573 42.435 40.800 0.104 0.000 1.081 45 D HN -0.207 nan 8.370 nan 0.000 0.502 46 P HA -0.186 nan 4.420 nan 0.000 0.217 46 P C 0.975 178.380 177.300 0.175 0.000 1.148 46 P CA 1.283 64.427 63.100 0.075 0.000 0.828 46 P CB 0.282 31.937 31.700 -0.075 0.000 0.783 47 K N -0.196 120.238 120.400 0.056 0.000 2.074 47 K HA -0.201 4.123 4.320 0.005 0.000 0.209 47 K C 2.055 178.669 176.600 0.025 0.000 1.048 47 K CA 1.482 57.779 56.287 0.016 0.000 0.926 47 K CB -0.358 32.126 32.500 -0.027 0.000 0.713 47 K HN 0.003 nan 8.250 nan 0.000 0.444 48 K N 0.126 120.539 120.400 0.023 0.000 2.439 48 K HA -0.066 4.257 4.320 0.005 0.000 0.197 48 K C 0.487 176.921 176.600 -0.276 0.000 1.041 48 K CA 0.982 57.183 56.287 -0.144 0.000 0.970 48 K CB 0.184 32.543 32.500 -0.234 0.000 0.773 48 K HN 0.194 nan 8.250 nan 0.000 0.479 49 Y N 0.231 120.571 120.300 0.068 0.000 2.636 49 Y HA 0.145 4.698 4.550 0.005 0.000 0.260 49 Y C 0.816 176.771 175.900 0.093 0.000 1.177 49 Y CA -0.378 57.793 58.100 0.118 0.000 1.209 49 Y CB 0.172 38.773 38.460 0.236 0.000 1.166 49 Y HN 0.196 nan 8.280 nan 0.000 0.531 50 E N -0.077 120.210 120.200 0.146 0.000 2.401 50 E HA -0.210 4.144 4.350 0.005 0.000 0.199 50 E C 0.226 176.834 176.600 0.013 0.000 1.023 50 E CA 1.633 58.076 56.400 0.071 0.000 0.859 50 E CB -0.348 29.373 29.700 0.035 0.000 0.780 50 E HN 0.605 nan 8.360 nan 0.000 0.523 51 D N 1.479 121.889 120.400 0.015 0.000 2.234 51 D HA -0.128 4.515 4.640 0.005 0.000 0.205 51 D C 1.938 178.218 176.300 -0.033 0.000 0.962 51 D CA 1.108 55.096 54.000 -0.020 0.000 0.855 51 D CB 0.057 40.840 40.800 -0.029 0.000 0.951 51 D HN 0.311 nan 8.370 nan 0.000 0.500 52 V N -1.788 118.130 119.914 0.007 0.000 3.621 52 V HA 0.259 4.382 4.120 0.005 0.000 0.285 52 V C 0.138 176.178 176.094 -0.089 0.000 1.346 52 V CA -0.304 61.967 62.300 -0.048 0.000 1.104 52 V CB -0.302 31.506 31.823 -0.025 0.000 0.913 52 V HN 0.005 nan 8.190 nan 0.000 0.432 53 I N 1.978 122.512 120.570 -0.059 0.000 2.355 53 I HA 0.580 4.753 4.170 0.005 0.000 0.288 53 I C -0.328 175.685 176.117 -0.174 0.000 0.999 53 I CA -0.495 60.725 61.300 -0.134 0.000 1.163 53 I CB 0.967 38.856 38.000 -0.184 0.000 1.316 53 I HN 0.389 nan 8.210 nan 0.000 0.454 54 Q N 3.207 122.910 119.800 -0.161 0.000 2.365 54 Q HA 0.647 4.990 4.340 0.005 0.000 0.269 54 Q C 0.599 176.542 176.000 -0.095 0.000 1.061 54 Q CA -0.533 55.197 55.803 -0.122 0.000 0.816 54 Q CB 2.911 31.580 28.738 -0.114 0.000 1.325 54 Q HN 0.889 nan 8.270 nan 0.000 0.446 55 G N 1.543 110.289 108.800 -0.091 0.000 2.564 55 G HA2 -0.069 3.895 3.960 0.005 0.000 0.273 55 G HA3 -0.069 3.895 3.960 0.005 0.000 0.273 55 G C 0.393 175.220 174.900 -0.120 0.000 1.242 55 G CA -0.080 44.961 45.100 -0.097 0.000 0.951 55 G HN 1.495 nan 8.290 nan 0.000 0.564 56 G N -2.606 106.079 108.800 -0.191 0.000 2.693 56 G HA2 0.293 4.256 3.960 0.005 0.000 0.226 56 G HA3 0.293 4.256 3.960 0.005 0.000 0.226 56 G C -0.272 174.468 174.900 -0.267 0.000 1.354 56 G CA 0.309 45.295 45.100 -0.191 0.000 0.873 56 G HN 1.728 nan 8.290 nan 0.000 0.562 57 F N -0.700 119.416 119.950 0.278 0.000 2.495 57 F HA 0.548 5.078 4.527 0.005 0.000 0.327 57 F C 0.485 176.519 175.800 0.390 0.000 1.103 57 F CA -0.726 57.441 58.000 0.278 0.000 0.949 57 F CB 1.749 40.838 39.000 0.149 0.000 1.142 57 F HN 0.651 nan 8.300 nan 0.000 0.457 58 W N 5.467 126.962 121.300 0.325 0.000 2.388 58 W HA 0.286 4.949 4.660 0.005 0.000 0.308 58 W C -0.875 175.687 176.519 0.071 0.000 1.263 58 W CA -0.492 56.895 57.345 0.070 0.000 1.286 58 W CB 0.985 30.471 29.460 0.044 0.000 1.294 58 W HN 0.530 nan 8.180 nan 0.000 0.493 59 L N 4.346 125.239 121.223 -0.549 0.000 2.356 59 L HA 0.034 4.378 4.340 0.005 0.000 0.193 59 L C 1.111 177.594 176.870 -0.644 0.000 1.087 59 L CA 1.096 55.676 54.840 -0.432 0.000 0.817 59 L CB -1.210 40.693 42.059 -0.260 0.000 1.035 59 L HN 0.511 nan 8.230 nan 0.000 0.482 60 D N 0.503 120.359 120.400 -0.908 0.000 2.735 60 D HA -0.199 4.444 4.640 0.005 0.000 0.235 60 D C 0.041 176.131 176.300 -0.351 0.000 1.175 60 D CA 0.958 54.540 54.000 -0.696 0.000 0.683 60 D CB -0.585 39.768 40.800 -0.745 0.000 1.008 60 D HN 0.314 nan 8.370 nan 0.000 0.416 61 T N -0.215 114.155 114.554 -0.307 0.000 2.907 61 T HA 0.435 4.788 4.350 0.005 0.000 0.290 61 T C -0.665 173.934 174.700 -0.169 0.000 1.066 61 T CA -0.768 61.216 62.100 -0.192 0.000 1.012 61 T CB 1.259 70.029 68.868 -0.163 0.000 1.184 61 T HN -0.037 nan 8.240 nan 0.000 0.522 62 D N 1.498 121.832 120.400 -0.111 0.000 2.414 62 D HA 0.229 4.872 4.640 0.005 0.000 0.242 62 D C -0.293 175.977 176.300 -0.050 0.000 1.129 62 D CA 0.047 54.006 54.000 -0.068 0.000 0.885 62 D CB 0.194 40.968 40.800 -0.044 0.000 1.198 62 D HN 0.408 nan 8.370 nan 0.000 0.437 63 F N 1.513 121.385 119.950 -0.131 0.000 2.506 63 F HA 0.257 4.787 4.527 0.005 0.000 0.351 63 F C 0.394 176.153 175.800 -0.067 0.000 1.136 63 F CA 0.278 58.215 58.000 -0.105 0.000 1.298 63 F CB 0.687 39.624 39.000 -0.105 0.000 1.145 63 F HN 0.110 nan 8.300 nan 0.000 0.593 64 S N 3.758 118.753 115.700 -1.175 0.000 2.535 64 S HA 0.587 5.060 4.470 0.005 0.000 0.272 64 S C 0.207 174.254 174.600 -0.922 0.000 1.149 64 S CA -0.270 57.495 58.200 -0.724 0.000 0.888 64 S CB 1.063 64.054 63.200 -0.348 0.000 1.110 64 S HN 1.155 nan 8.310 nan 0.000 0.463 65 A N 3.391 125.947 122.820 -0.439 0.000 1.883 65 A HA -0.058 4.265 4.320 0.005 0.000 0.217 65 A C 1.891 179.389 177.584 -0.144 0.000 1.186 65 A CA 1.753 53.668 52.037 -0.204 0.000 0.624 65 A CB -0.792 18.191 19.000 -0.029 0.000 0.822 65 A HN 0.848 nan 8.150 nan 0.000 0.444 66 E N 0.004 120.125 120.200 -0.130 0.000 2.110 66 E HA -0.162 4.191 4.350 0.005 0.000 0.193 66 E C 2.004 178.588 176.600 -0.027 0.000 0.988 66 E CA 1.263 57.635 56.400 -0.048 0.000 0.804 66 E CB -0.279 29.382 29.700 -0.064 0.000 0.745 66 E HN 0.665 nan 8.360 nan 0.000 0.458 67 K N 0.331 120.636 120.400 -0.158 0.000 2.057 67 K HA -0.143 4.180 4.320 0.005 0.000 0.207 67 K C 2.186 178.710 176.600 -0.128 0.000 1.049 67 K CA 0.809 57.001 56.287 -0.158 0.000 0.931 67 K CB -0.182 32.174 32.500 -0.240 0.000 0.714 67 K HN 0.008 nan 8.250 nan 0.000 0.440 68 L N 0.221 121.333 121.223 -0.184 0.000 2.072 68 L HA -0.156 4.187 4.340 0.005 0.000 0.205 68 L C 2.158 179.061 176.870 0.055 0.000 1.079 68 L CA 1.519 56.330 54.840 -0.048 0.000 0.752 68 L CB -0.642 41.424 42.059 0.011 0.000 0.906 68 L HN 0.169 nan 8.230 nan 0.000 0.436 69 Y N 0.376 120.663 120.300 -0.021 0.000 2.145 69 Y HA -0.277 4.276 4.550 0.005 0.000 0.286 69 Y C 2.566 178.487 175.900 0.035 0.000 1.145 69 Y CA 2.152 60.287 58.100 0.058 0.000 1.148 69 Y CB -0.190 38.309 38.460 0.065 0.000 0.981 69 Y HN 0.360 nan 8.280 nan 0.000 0.507 70 E N 0.252 120.491 120.200 0.065 0.000 2.085 70 E HA -0.178 4.175 4.350 0.005 0.000 0.194 70 E C 1.910 178.395 176.600 -0.191 0.000 0.994 70 E CA 1.426 57.775 56.400 -0.084 0.000 0.801 70 E CB -0.530 29.172 29.700 0.003 0.000 0.743 70 E HN 0.433 nan 8.360 nan 0.000 0.453 71 L N 0.647 121.799 121.223 -0.118 0.000 2.191 71 L HA -0.110 4.233 4.340 0.005 0.000 0.212 71 L C 2.246 179.042 176.870 -0.123 0.000 1.103 71 L CA 1.948 56.730 54.840 -0.098 0.000 0.769 71 L CB -1.209 40.829 42.059 -0.035 0.000 0.908 71 L HN 0.246 nan 8.230 nan 0.000 0.438 72 S N -2.072 113.530 115.700 -0.162 0.000 2.555 72 S HA -0.106 4.367 4.470 0.005 0.000 0.230 72 S C 1.788 176.173 174.600 -0.358 0.000 0.978 72 S CA 0.295 58.401 58.200 -0.156 0.000 0.934 72 S CB -0.307 62.869 63.200 -0.041 0.000 0.766 72 S HN 0.393 nan 8.310 nan 0.000 0.533 73 K N 0.211 120.274 120.400 -0.562 0.000 2.288 73 K HA 0.174 4.497 4.320 0.005 0.000 0.201 73 K C 0.817 177.179 176.600 -0.396 0.000 1.048 73 K CA 0.598 56.413 56.287 -0.787 0.000 0.956 73 K CB -0.157 31.899 32.500 -0.739 0.000 0.746 73 K HN 0.491 nan 8.250 nan 0.000 0.461 74 M N 0.775 120.240 119.600 -0.226 0.000 2.159 74 M HA 0.065 4.548 4.480 0.005 0.000 0.293 74 M C 0.182 176.443 176.300 -0.064 0.000 1.186 74 M CA -0.308 54.931 55.300 -0.101 0.000 1.073 74 M CB 0.557 33.149 32.600 -0.013 0.000 1.419 74 M HN -0.065 nan 8.290 nan 0.000 0.490 75 D N -0.036 120.348 120.400 -0.027 0.000 2.433 75 D HA 0.519 5.163 4.640 0.005 0.000 0.255 75 D C 0.536 176.832 176.300 -0.007 0.000 1.226 75 D CA 0.633 54.618 54.000 -0.025 0.000 1.015 75 D CB 0.558 41.339 40.800 -0.033 0.000 1.091 75 D HN 0.793 nan 8.370 nan 0.000 0.527 76 G N -0.851 107.936 108.800 -0.022 0.000 2.642 76 G HA2 0.221 4.184 3.960 0.005 0.000 0.231 76 G HA3 0.221 4.184 3.960 0.005 0.000 0.231 76 G C -0.577 174.336 174.900 0.023 0.000 1.338 76 G CA -0.028 45.067 45.100 -0.008 0.000 0.883 76 G HN 0.805 nan 8.290 nan 0.000 0.570 77 A N -1.062 121.787 122.820 0.049 0.000 2.346 77 A HA 0.899 5.222 4.320 0.005 0.000 0.313 77 A C -0.079 177.581 177.584 0.126 0.000 1.140 77 A CA -0.466 51.616 52.037 0.075 0.000 0.826 77 A CB 1.145 20.181 19.000 0.061 0.000 1.332 77 A HN 1.247 nan 8.150 nan 0.000 0.457 78 I N 0.304 120.966 120.570 0.154 0.000 2.603 78 I HA 0.475 4.648 4.170 0.005 0.000 0.300 78 I C -1.071 175.201 176.117 0.257 0.000 1.017 78 I CA -0.940 60.476 61.300 0.195 0.000 1.098 78 I CB 2.155 40.247 38.000 0.153 0.000 1.279 78 I HN 0.272 nan 8.210 nan 0.000 0.437 79 V N 6.590 126.690 119.914 0.310 0.000 2.444 79 V HA 0.522 4.645 4.120 0.005 0.000 0.294 79 V C -0.143 176.098 176.094 0.245 0.000 1.022 79 V CA -0.446 62.067 62.300 0.354 0.000 0.850 79 V CB 1.663 33.825 31.823 0.565 0.000 0.992 79 V HN 0.473 nan 8.190 nan 0.000 0.426 80 L N 2.901 124.210 121.223 0.143 0.000 2.309 80 L HA 0.686 5.029 4.340 0.005 0.000 0.261 80 L C 0.465 177.337 176.870 0.003 0.000 1.021 80 L CA -0.766 54.076 54.840 0.004 0.000 0.823 80 L CB 2.433 44.477 42.059 -0.024 0.000 1.366 80 L HN 0.705 nan 8.230 nan 0.000 0.423 81 S N -1.311 114.303 115.700 -0.143 0.000 2.576 81 S HA 0.123 4.596 4.470 0.005 0.000 0.276 81 S C 0.643 175.199 174.600 -0.073 0.000 1.339 81 S CA -0.557 57.638 58.200 -0.008 0.000 1.039 81 S CB 0.988 64.119 63.200 -0.114 0.000 0.902 81 S HN 0.706 nan 8.310 nan 0.000 0.516 82 E N 1.120 121.293 120.200 -0.046 0.000 2.273 82 E HA -0.184 4.169 4.350 0.005 0.000 0.198 82 E C 0.643 177.180 176.600 -0.105 0.000 1.002 82 E CA 1.397 57.748 56.400 -0.082 0.000 0.828 82 E CB -0.200 29.467 29.700 -0.055 0.000 0.747 82 E HN 0.874 nan 8.360 nan 0.000 0.491 83 D N 0.015 120.352 120.400 -0.105 0.000 2.368 83 D HA 0.009 4.652 4.640 0.005 0.000 0.218 83 D C 0.274 176.455 176.300 -0.198 0.000 1.112 83 D CA -0.383 53.542 54.000 -0.125 0.000 0.834 83 D CB -0.128 40.622 40.800 -0.083 0.000 0.953 83 D HN 0.026 nan 8.370 nan 0.000 0.505 84 I N 1.218 121.626 120.570 -0.270 0.000 6.679 84 I HA -0.259 3.914 4.170 0.005 0.000 0.126 84 I C 1.114 176.972 176.117 -0.430 0.000 1.811 84 I CA 1.255 62.254 61.300 -0.502 0.000 2.117 84 I CB -2.570 35.012 38.000 -0.697 0.000 3.492 84 I HN 0.306 nan 8.210 nan 0.000 0.193 85 T N -3.878 110.552 114.554 -0.206 0.000 2.975 85 T HA 0.306 4.659 4.350 0.005 0.000 0.257 85 T C 0.689 175.359 174.700 -0.050 0.000 1.003 85 T CA -0.200 61.857 62.100 -0.071 0.000 0.932 85 T CB 0.788 69.618 68.868 -0.064 0.000 1.087 85 T HN 0.197 nan 8.240 nan 0.000 0.512 86 K N 0.947 121.245 120.400 -0.169 0.000 2.469 86 K HA 0.576 4.899 4.320 0.005 0.000 0.254 86 K C -1.486 174.885 176.600 -0.381 0.000 0.939 86 K CA -0.637 55.457 56.287 -0.322 0.000 0.812 86 K CB 2.896 35.042 32.500 -0.590 0.000 1.301 86 K HN 0.173 nan 8.250 nan 0.000 0.433 87 I N 3.223 123.590 120.570 -0.338 0.000 2.354 87 I HA 0.176 4.349 4.170 0.005 0.000 0.286 87 I C 0.280 176.153 176.117 -0.407 0.000 1.007 87 I CA -0.446 60.715 61.300 -0.231 0.000 1.167 87 I CB 0.586 38.527 38.000 -0.098 0.000 1.320 87 I HN 0.550 nan 8.210 nan 0.000 0.458 88 Y N 5.582 125.768 120.300 -0.191 0.000 2.163 88 Y HA 0.093 4.646 4.550 0.005 0.000 0.288 88 Y C 0.419 176.005 175.900 -0.523 0.000 1.112 88 Y CA 0.753 58.566 58.100 -0.478 0.000 1.104 88 Y CB -0.179 38.147 38.460 -0.224 0.000 1.016 88 Y HN 0.345 nan 8.280 nan 0.000 0.497 89 Y N -1.565 118.845 120.300 0.184 0.000 2.630 89 Y HA 0.712 5.265 4.550 0.005 0.000 0.337 89 Y C -0.261 175.738 175.900 0.164 0.000 1.051 89 Y CA -1.335 56.887 58.100 0.204 0.000 1.121 89 Y CB 1.742 40.370 38.460 0.280 0.000 1.299 89 Y HN -0.117 nan 8.280 nan 0.000 0.498 90 A N 0.998 124.064 122.820 0.410 0.000 2.594 90 A HA 0.424 4.747 4.320 0.005 0.000 0.295 90 A C -0.316 177.451 177.584 0.306 0.000 1.071 90 A CA -0.431 51.782 52.037 0.292 0.000 0.685 90 A CB 1.112 20.250 19.000 0.230 0.000 1.285 90 A HN 0.992 nan 8.150 nan 0.000 0.405 91 N N -0.684 118.139 118.700 0.205 0.000 2.735 91 N HA -0.175 4.568 4.740 0.005 0.000 0.248 91 N C -0.003 175.540 175.510 0.056 0.000 1.083 91 N CA 0.680 53.813 53.050 0.137 0.000 0.703 91 N CB -1.109 37.522 38.487 0.241 0.000 1.005 91 N HN 1.663 nan 8.380 nan 0.000 0.550 92 V N -1.424 118.533 119.914 0.070 0.000 2.973 92 V HA 0.462 4.585 4.120 0.005 0.000 0.314 92 V C 0.320 176.447 176.094 0.055 0.000 1.066 92 V CA -0.602 61.711 62.300 0.022 0.000 1.021 92 V CB 1.656 33.465 31.823 -0.024 0.000 1.076 92 V HN 0.331 nan 8.190 nan 0.000 0.462 93 H N 2.813 121.832 119.070 -0.085 0.000 2.661 93 H HA 0.515 5.074 4.556 0.005 0.000 0.290 93 H C -0.771 174.497 175.328 -0.100 0.000 1.082 93 H CA -0.994 55.005 56.048 -0.080 0.000 1.234 93 H CB 1.022 30.738 29.762 -0.077 0.000 1.387 93 H HN 0.717 nan 8.280 nan 0.000 0.476 94 L N 6.350 127.616 121.223 0.072 0.000 2.360 94 L HA 0.116 4.459 4.340 0.005 0.000 0.276 94 L C 0.068 176.837 176.870 -0.169 0.000 1.121 94 L CA -0.628 54.144 54.840 -0.114 0.000 0.845 94 L CB 1.080 43.039 42.059 -0.166 0.000 1.143 94 L HN 0.522 nan 8.230 nan 0.000 0.452 95 V N 2.063 121.828 119.914 -0.249 0.000 2.313 95 V HA 0.406 4.529 4.120 0.005 0.000 0.262 95 V C -2.036 173.957 176.094 -0.169 0.000 1.011 95 V CA -1.430 60.720 62.300 -0.251 0.000 0.858 95 V CB 0.154 31.758 31.823 -0.365 0.000 1.104 95 V HN 0.536 nan 8.190 nan 0.000 0.456 96 P HA 0.203 nan 4.420 nan 0.000 0.275 96 P C -0.497 176.753 177.300 -0.083 0.000 1.266 96 P CA -0.013 63.021 63.100 -0.110 0.000 0.793 96 P CB 0.909 32.539 31.700 -0.118 0.000 1.074 97 D N 0.205 120.569 120.400 -0.061 0.000 2.371 97 D HA 0.081 4.724 4.640 0.005 0.000 0.256 97 D C -1.618 174.655 176.300 -0.045 0.000 1.193 97 D CA -2.034 51.937 54.000 -0.049 0.000 0.881 97 D CB 0.352 41.130 40.800 -0.036 0.000 1.143 97 D HN 0.039 nan 8.370 nan 0.000 0.473 98 P HA -0.108 nan 4.420 nan 0.000 0.221 98 P C 1.064 178.347 177.300 -0.027 0.000 1.145 98 P CA 1.319 64.398 63.100 -0.034 0.000 0.795 98 P CB 0.104 31.786 31.700 -0.031 0.000 0.775 99 T N -4.483 110.055 114.554 -0.026 0.000 3.081 99 T HA 0.064 4.417 4.350 0.005 0.000 0.255 99 T C 0.954 175.642 174.700 -0.020 0.000 1.113 99 T CA -0.022 62.065 62.100 -0.021 0.000 1.082 99 T CB -0.565 68.291 68.868 -0.020 0.000 0.939 99 T HN -0.131 nan 8.240 nan 0.000 0.506 100 I N 3.509 124.065 120.570 -0.024 0.000 2.668 100 I HA 0.182 4.356 4.170 0.005 0.000 0.285 100 I C -2.297 173.808 176.117 -0.019 0.000 1.168 100 I CA -2.222 59.065 61.300 -0.022 0.000 1.424 100 I CB 0.042 38.026 38.000 -0.027 0.000 1.377 100 I HN 0.062 nan 8.210 nan 0.000 0.560 101 P HA 0.118 nan 4.420 nan 0.000 0.271 101 P C -0.240 177.057 177.300 -0.005 0.000 1.216 101 P CA 0.215 63.310 63.100 -0.009 0.000 0.771 101 P CB 0.704 32.400 31.700 -0.007 0.000 0.864 102 T N 1.048 115.601 114.554 -0.002 0.000 2.900 102 T HA 0.616 4.969 4.350 0.005 0.000 0.303 102 T C 0.606 175.316 174.700 0.017 0.000 1.142 102 T CA -0.430 61.673 62.100 0.006 0.000 1.007 102 T CB 1.045 69.906 68.868 -0.013 0.000 1.156 102 T HN 0.323 nan 8.240 nan 0.000 0.490 103 G N 1.824 110.645 108.800 0.036 0.000 3.228 103 G HA2 0.262 4.226 3.960 0.005 0.000 0.245 103 G HA3 0.262 4.226 3.960 0.005 0.000 0.245 103 G C 0.158 175.084 174.900 0.043 0.000 1.051 103 G CA -0.217 44.905 45.100 0.036 0.000 0.809 103 G HN 0.584 nan 8.290 nan 0.000 0.531 104 E N 0.832 121.066 120.200 0.057 0.000 2.371 104 E HA 0.359 4.713 4.350 0.005 0.000 0.257 104 E C -0.337 176.285 176.600 0.036 0.000 1.134 104 E CA 0.239 56.680 56.400 0.068 0.000 0.919 104 E CB 1.027 30.796 29.700 0.114 0.000 1.025 104 E HN -0.048 nan 8.360 nan 0.000 0.438 105 T N 0.143 114.709 114.554 0.019 0.000 2.855 105 T HA 0.622 4.975 4.350 0.005 0.000 0.281 105 T C -0.063 174.654 174.700 0.028 0.000 1.007 105 T CA -0.015 62.090 62.100 0.007 0.000 1.009 105 T CB 1.439 70.296 68.868 -0.017 0.000 0.983 105 T HN 0.681 nan 8.240 nan 0.000 0.455 106 G N 1.595 110.413 108.800 0.031 0.000 2.777 106 G HA2 -0.165 3.799 3.960 0.005 0.000 0.686 106 G HA3 -0.165 3.799 3.960 0.005 0.000 0.686 106 G C 0.777 175.711 174.900 0.056 0.000 1.177 106 G CA -0.056 45.074 45.100 0.049 0.000 0.775 106 G HN 1.065 nan 8.290 nan 0.000 0.613 107 T N -0.182 114.393 114.554 0.035 0.000 2.849 107 T HA -0.196 4.157 4.350 0.005 0.000 0.270 107 T C 2.237 176.940 174.700 0.006 0.000 1.066 107 T CA 1.996 64.106 62.100 0.016 0.000 1.130 107 T CB -0.065 68.807 68.868 0.007 0.000 0.864 107 T HN 0.942 nan 8.240 nan 0.000 0.481 108 R N 0.473 120.991 120.500 0.029 0.000 2.062 108 R HA -0.088 4.255 4.340 0.005 0.000 0.231 108 R C 2.602 178.829 176.300 -0.121 0.000 1.136 108 R CA 1.602 57.687 56.100 -0.026 0.000 0.948 108 R CB -0.563 29.744 30.300 0.011 0.000 0.845 108 R HN 0.576 nan 8.270 nan 0.000 0.430 109 H N -0.304 118.739 119.070 -0.045 0.000 2.428 109 H HA 0.041 4.600 4.556 0.005 0.000 0.296 109 H C 2.145 177.349 175.328 -0.207 0.000 1.062 109 H CA 1.352 57.339 56.048 -0.101 0.000 1.350 109 H CB 0.177 29.952 29.762 0.021 0.000 1.403 109 H HN 0.258 nan 8.280 nan 0.000 0.533 110 R N -0.060 120.429 120.500 -0.017 0.000 2.075 110 R HA -0.066 4.278 4.340 0.005 0.000 0.232 110 R C 2.364 178.589 176.300 -0.125 0.000 1.126 110 R CA 1.522 57.584 56.100 -0.063 0.000 0.963 110 R CB -0.231 30.056 30.300 -0.021 0.000 0.858 110 R HN 0.108 nan 8.270 nan 0.000 0.435 111 T N 0.782 115.266 114.554 -0.116 0.000 2.833 111 T HA -0.111 4.242 4.350 0.005 0.000 0.269 111 T C 1.836 176.414 174.700 -0.204 0.000 1.054 111 T CA 1.327 63.349 62.100 -0.131 0.000 1.135 111 T CB -0.138 68.674 68.868 -0.093 0.000 0.869 111 T HN 0.384 nan 8.240 nan 0.000 0.466 112 A N 1.256 123.899 122.820 -0.294 0.000 1.855 112 A HA -0.095 4.228 4.320 0.005 0.000 0.215 112 A C 2.210 179.502 177.584 -0.485 0.000 1.191 112 A CA 1.761 53.561 52.037 -0.395 0.000 0.613 112 A CB -0.606 18.076 19.000 -0.530 0.000 0.829 112 A HN 0.577 nan 8.150 nan 0.000 0.442 113 E N -0.294 119.488 120.200 -0.696 0.000 2.031 113 E HA -0.221 4.132 4.350 0.005 0.000 0.193 113 E C 2.310 178.823 176.600 -0.144 0.000 0.994 113 E CA 1.063 57.207 56.400 -0.426 0.000 0.800 113 E CB -0.161 29.380 29.700 -0.266 0.000 0.752 113 E HN 0.512 nan 8.360 nan 0.000 0.447 114 R N 0.071 120.488 120.500 -0.139 0.000 2.103 114 R HA -0.194 4.149 4.340 0.005 0.000 0.242 114 R C 2.575 178.833 176.300 -0.070 0.000 1.142 114 R CA 1.337 57.388 56.100 -0.081 0.000 0.960 114 R CB -0.479 29.772 30.300 -0.081 0.000 0.858 114 R HN 0.250 nan 8.270 nan 0.000 0.439 115 L N 0.529 121.687 121.223 -0.109 0.000 2.109 115 L HA -0.029 4.314 4.340 0.005 0.000 0.207 115 L C 2.268 179.138 176.870 0.000 0.000 1.086 115 L CA 1.698 56.472 54.840 -0.110 0.000 0.760 115 L CB -0.492 41.410 42.059 -0.262 0.000 0.910 115 L HN 0.098 nan 8.230 nan 0.000 0.437 116 A N -0.522 122.320 122.820 0.038 0.000 1.902 116 A HA -0.222 4.101 4.320 0.005 0.000 0.217 116 A C 2.329 179.976 177.584 0.105 0.000 1.181 116 A CA 1.937 54.064 52.037 0.150 0.000 0.623 116 A CB -0.456 18.688 19.000 0.240 0.000 0.818 116 A HN 0.480 nan 8.150 nan 0.000 0.443 117 K N -0.845 119.590 120.400 0.059 0.000 2.025 117 K HA -0.189 4.134 4.320 0.005 0.000 0.207 117 K C 2.405 179.021 176.600 0.027 0.000 1.049 117 K CA 1.524 57.828 56.287 0.027 0.000 0.933 117 K CB -0.221 32.285 32.500 0.009 0.000 0.714 117 K HN 0.659 nan 8.250 nan 0.000 0.438 118 Q N 0.572 120.390 119.800 0.030 0.000 2.181 118 Q HA -0.159 4.184 4.340 0.005 0.000 0.205 118 Q C 1.394 177.448 176.000 0.090 0.000 0.980 118 Q CA 2.112 57.939 55.803 0.040 0.000 0.862 118 Q CB 0.119 28.870 28.738 0.022 0.000 0.905 118 Q HN 0.434 nan 8.270 nan 0.000 0.429 119 T N -5.720 108.922 114.554 0.147 0.000 3.003 119 T HA 0.326 4.680 4.350 0.005 0.000 0.261 119 T C 1.094 175.909 174.700 0.191 0.000 1.003 119 T CA 0.375 62.626 62.100 0.253 0.000 0.917 119 T CB 0.763 69.897 68.868 0.443 0.000 1.084 119 T HN 0.422 nan 8.240 nan 0.000 0.522 120 G N 1.355 110.213 108.800 0.095 0.000 2.225 120 G HA2 -0.253 3.710 3.960 0.005 0.000 0.267 120 G HA3 -0.253 3.710 3.960 0.005 0.000 0.267 120 G C -0.030 174.891 174.900 0.035 0.000 1.024 120 G CA 0.613 45.703 45.100 -0.017 0.000 0.784 120 G HN 0.697 nan 8.290 nan 0.000 0.507 121 K N -1.251 119.259 120.400 0.183 0.000 2.280 121 K HA 0.779 5.102 4.320 0.005 0.000 0.234 121 K C 0.443 177.275 176.600 0.386 0.000 1.028 121 K CA -0.788 55.649 56.287 0.250 0.000 0.882 121 K CB 1.495 34.047 32.500 0.087 0.000 1.194 121 K HN 0.108 nan 8.250 nan 0.000 0.458 122 V N 1.339 121.437 119.914 0.307 0.000 2.607 122 V HA 0.430 4.553 4.120 0.005 0.000 0.289 122 V C -0.645 175.628 176.094 0.299 0.000 1.053 122 V CA -0.680 61.792 62.300 0.286 0.000 0.996 122 V CB 1.431 33.310 31.823 0.092 0.000 0.995 122 V HN 0.352 nan 8.190 nan 0.000 0.476 123 V N 5.472 125.574 119.914 0.312 0.000 2.532 123 V HA 0.424 4.547 4.120 0.005 0.000 0.294 123 V C -0.525 175.737 176.094 0.281 0.000 1.036 123 V CA -0.504 61.973 62.300 0.295 0.000 0.876 123 V CB 1.664 33.624 31.823 0.228 0.000 1.012 123 V HN 0.587 nan 8.190 nan 0.000 0.432 124 I N 3.647 124.335 120.570 0.197 0.000 2.396 124 I HA 0.801 4.975 4.170 0.005 0.000 0.292 124 I C 0.476 176.664 176.117 0.118 0.000 0.999 124 I CA -0.292 61.105 61.300 0.160 0.000 1.310 124 I CB 1.541 39.609 38.000 0.113 0.000 1.404 124 I HN 0.733 nan 8.210 nan 0.000 0.496 125 A N 6.181 129.060 122.820 0.100 0.000 2.398 125 A HA 0.764 5.088 4.320 0.005 0.000 0.301 125 A C -1.118 176.482 177.584 0.027 0.000 1.041 125 A CA -0.471 51.537 52.037 -0.047 0.000 0.711 125 A CB 1.623 20.397 19.000 -0.376 0.000 1.240 125 A HN 0.400 nan 8.150 nan 0.000 0.420 126 V N 2.802 122.745 119.914 0.049 0.000 2.488 126 V HA 0.457 4.580 4.120 0.005 0.000 0.293 126 V C 0.425 176.595 176.094 0.128 0.000 1.027 126 V CA -0.326 62.044 62.300 0.116 0.000 0.862 126 V CB 1.431 33.315 31.823 0.100 0.000 1.008 126 V HN 1.137 nan 8.190 nan 0.000 0.428 127 S N 4.689 120.503 115.700 0.190 0.000 2.645 127 S HA 0.451 4.925 4.470 0.005 0.000 0.266 127 S C 0.967 175.628 174.600 0.101 0.000 1.258 127 S CA -0.500 57.794 58.200 0.156 0.000 0.990 127 S CB 1.497 64.806 63.200 0.181 0.000 0.967 127 S HN 0.630 nan 8.310 nan 0.000 0.556 128 R N 0.144 120.694 120.500 0.084 0.000 2.062 128 R HA 0.072 4.415 4.340 0.005 0.000 0.229 128 R C 2.561 178.887 176.300 0.044 0.000 1.128 128 R CA 1.103 57.244 56.100 0.068 0.000 0.960 128 R CB -0.428 29.914 30.300 0.069 0.000 0.855 128 R HN 0.653 nan 8.270 nan 0.000 0.432 129 R N 1.249 121.773 120.500 0.039 0.000 2.107 129 R HA -0.014 4.329 4.340 0.005 0.000 0.223 129 R C 0.322 176.631 176.300 0.014 0.000 1.138 129 R CA 1.547 57.660 56.100 0.022 0.000 0.900 129 R CB -0.239 30.071 30.300 0.016 0.000 0.814 129 R HN -0.005 nan 8.270 nan 0.000 0.437 130 R N 0.019 120.527 120.500 0.012 0.000 2.801 130 R HA 0.066 4.409 4.340 0.005 0.000 0.273 130 R C 0.321 176.627 176.300 0.010 0.000 1.080 130 R CA 0.925 57.024 56.100 -0.001 0.000 1.197 130 R CB 0.059 30.349 30.300 -0.018 0.000 1.109 130 R HN 0.686 nan 8.270 nan 0.000 0.535 131 N N 0.422 119.119 118.700 -0.005 0.000 2.416 131 N HA 0.165 4.908 4.740 0.005 0.000 0.267 131 N C -0.532 174.974 175.510 -0.007 0.000 1.294 131 N CA -0.320 52.731 53.050 0.002 0.000 0.891 131 N CB 0.189 38.673 38.487 -0.004 0.000 1.238 131 N HN 0.391 nan 8.380 nan 0.000 0.508 132 I N -2.053 118.513 120.570 -0.008 0.000 2.607 132 I HA 0.566 4.739 4.170 0.005 0.000 0.305 132 I C -0.427 175.709 176.117 0.031 0.000 0.995 132 I CA -1.418 59.867 61.300 -0.024 0.000 1.148 132 I CB 1.536 39.492 38.000 -0.074 0.000 1.323 132 I HN -0.111 nan 8.210 nan 0.000 0.461 133 I N 3.414 123.997 120.570 0.022 0.000 2.321 133 I HA 0.291 4.464 4.170 0.005 0.000 0.291 133 I C -0.250 175.896 176.117 0.048 0.000 0.998 133 I CA -0.174 61.160 61.300 0.057 0.000 1.227 133 I CB 1.589 39.620 38.000 0.051 0.000 1.368 133 I HN 0.599 nan 8.210 nan 0.000 0.466 134 S N 7.365 123.131 115.700 0.109 0.000 2.433 134 S HA 0.522 4.995 4.470 0.005 0.000 0.310 134 S C -0.473 174.117 174.600 -0.017 0.000 1.097 134 S CA -0.534 57.690 58.200 0.040 0.000 1.103 134 S CB 1.333 64.694 63.200 0.269 0.000 0.992 134 S HN 0.443 nan 8.310 nan 0.000 0.469 135 L N 4.578 125.715 121.223 -0.142 0.000 2.313 135 L HA 0.592 4.936 4.340 0.005 0.000 0.283 135 L C -1.818 174.935 176.870 -0.195 0.000 1.013 135 L CA -0.730 54.085 54.840 -0.043 0.000 0.816 135 L CB 0.652 42.733 42.059 0.036 0.000 1.236 135 L HN 0.635 nan 8.230 nan 0.000 0.419 136 Y N 4.713 125.112 120.300 0.165 0.000 2.341 136 Y HA 0.243 4.796 4.550 0.005 0.000 0.338 136 Y C -0.164 175.909 175.900 0.290 0.000 0.965 136 Y CA -0.280 57.945 58.100 0.207 0.000 1.108 136 Y CB 1.470 40.021 38.460 0.151 0.000 1.180 136 Y HN 0.553 nan 8.280 nan 0.000 0.458 137 Y N 2.557 123.021 120.300 0.274 0.000 2.581 137 Y HA 0.170 4.723 4.550 0.005 0.000 0.221 137 Y C 1.146 177.207 175.900 0.269 0.000 1.013 137 Y CA 0.057 58.301 58.100 0.240 0.000 1.293 137 Y CB 0.594 39.174 38.460 0.201 0.000 1.082 137 Y HN 0.455 nan 8.280 nan 0.000 0.482 138 K N -0.127 120.358 120.400 0.142 0.000 2.253 138 K HA 0.116 4.439 4.320 0.005 0.000 0.225 138 K C 0.686 177.287 176.600 0.002 0.000 1.037 138 K CA 0.564 56.805 56.287 -0.077 0.000 0.928 138 K CB -0.126 32.237 32.500 -0.229 0.000 1.057 138 K HN 0.142 nan 8.250 nan 0.000 0.462 139 N N -0.391 118.218 118.700 -0.151 0.000 2.200 139 N HA 0.145 4.888 4.740 0.005 0.000 0.224 139 N C -1.297 174.114 175.510 -0.166 0.000 1.179 139 N CA -0.132 52.810 53.050 -0.180 0.000 0.877 139 N CB 0.563 38.873 38.487 -0.295 0.000 1.072 139 N HN 0.094 nan 8.380 nan 0.000 0.519 140 Y N 0.431 120.803 120.300 0.120 0.000 2.419 140 Y HA 0.486 5.040 4.550 0.005 0.000 0.328 140 Y C 0.464 176.439 175.900 0.124 0.000 1.162 140 Y CA -0.955 57.222 58.100 0.129 0.000 1.174 140 Y CB 1.272 39.825 38.460 0.153 0.000 1.228 140 Y HN -0.291 nan 8.280 nan 0.000 0.473 141 K N 2.183 122.716 120.400 0.222 0.000 2.541 141 K HA 0.401 4.724 4.320 0.005 0.000 0.250 141 K C -2.427 174.192 176.600 0.032 0.000 0.950 141 K CA -0.744 55.524 56.287 -0.032 0.000 0.805 141 K CB 1.345 33.796 32.500 -0.081 0.000 1.166 141 K HN 0.765 nan 8.250 nan 0.000 0.430 142 Y N 3.139 123.326 120.300 -0.188 0.000 2.361 142 Y HA 0.380 4.933 4.550 0.005 0.000 0.337 142 Y C -1.290 174.519 175.900 -0.151 0.000 0.965 142 Y CA -0.704 57.319 58.100 -0.129 0.000 1.091 142 Y CB 1.714 40.115 38.460 -0.098 0.000 1.182 142 Y HN 0.250 nan 8.280 nan 0.000 0.450 143 V N 7.072 126.684 119.914 -0.502 0.000 2.350 143 V HA 0.324 4.447 4.120 0.005 0.000 0.276 143 V C -0.588 175.257 176.094 -0.416 0.000 1.028 143 V CA -0.829 61.262 62.300 -0.347 0.000 0.860 143 V CB 1.089 32.737 31.823 -0.291 0.000 0.990 143 V HN 0.564 nan 8.190 nan 0.000 0.453 144 V N 5.934 125.751 119.914 -0.161 0.000 2.406 144 V HA 0.312 4.435 4.120 0.005 0.000 0.272 144 V C 0.291 176.338 176.094 -0.078 0.000 1.043 144 V CA -0.647 61.614 62.300 -0.065 0.000 0.915 144 V CB 1.228 33.092 31.823 0.068 0.000 0.988 144 V HN 0.952 nan 8.190 nan 0.000 0.466 145 N N 3.264 121.918 118.700 -0.078 0.000 2.434 145 N HA 0.303 5.046 4.740 0.005 0.000 0.266 145 N C -0.137 175.397 175.510 0.039 0.000 1.223 145 N CA -0.771 52.232 53.050 -0.079 0.000 0.972 145 N CB 0.338 38.745 38.487 -0.134 0.000 1.207 145 N HN 0.537 nan 8.380 nan 0.000 0.525 146 Q N 0.308 120.136 119.800 0.046 0.000 2.392 146 Q HA 0.041 4.384 4.340 0.005 0.000 0.262 146 Q C 1.014 177.104 176.000 0.149 0.000 1.003 146 Q CA -0.056 55.799 55.803 0.087 0.000 0.888 146 Q CB 0.827 29.610 28.738 0.074 0.000 1.260 146 Q HN 0.454 nan 8.270 nan 0.000 0.435 147 V N 2.160 122.137 119.914 0.106 0.000 2.392 147 V HA -0.311 3.812 4.120 0.005 0.000 0.249 147 V C 1.832 177.992 176.094 0.109 0.000 1.059 147 V CA 2.335 64.696 62.300 0.102 0.000 1.051 147 V CB -0.688 31.175 31.823 0.066 0.000 0.658 147 V HN 0.801 nan 8.190 nan 0.000 0.455 148 D N -0.157 120.308 120.400 0.108 0.000 2.144 148 D HA -0.271 4.372 4.640 0.005 0.000 0.199 148 D C 2.014 178.389 176.300 0.126 0.000 0.984 148 D CA 1.392 55.449 54.000 0.095 0.000 0.834 148 D CB -0.676 40.174 40.800 0.083 0.000 0.955 148 D HN 0.443 nan 8.370 nan 0.000 0.465 149 F N 1.075 121.048 119.950 0.038 0.000 2.146 149 F HA -0.085 4.445 4.527 0.005 0.000 0.298 149 F C 2.111 177.966 175.800 0.091 0.000 1.096 149 F CA 0.910 58.942 58.000 0.054 0.000 1.275 149 F CB -0.047 38.981 39.000 0.048 0.000 1.008 149 F HN -0.148 nan 8.300 nan 0.000 0.480 150 L N 0.278 121.602 121.223 0.169 0.000 2.005 150 L HA -0.225 4.118 4.340 0.005 0.000 0.207 150 L C 2.572 179.446 176.870 0.007 0.000 1.072 150 L CA 1.366 56.285 54.840 0.132 0.000 0.744 150 L CB -1.512 40.666 42.059 0.198 0.000 0.895 150 L HN 0.200 nan 8.230 nan 0.000 0.433 151 I N -0.612 119.966 120.570 0.014 0.000 2.264 151 I HA -0.289 3.884 4.170 0.005 0.000 0.248 151 I C 2.830 178.906 176.117 -0.069 0.000 1.111 151 I CA 1.315 62.605 61.300 -0.016 0.000 1.382 151 I CB -1.024 36.979 38.000 0.005 0.000 1.060 151 I HN 0.278 nan 8.210 nan 0.000 0.418 152 S N 0.538 116.177 115.700 -0.102 0.000 2.356 152 S HA -0.164 4.309 4.470 0.005 0.000 0.223 152 S C 2.034 176.516 174.600 -0.196 0.000 1.032 152 S CA 1.181 59.302 58.200 -0.133 0.000 1.005 152 S CB 0.048 63.168 63.200 -0.133 0.000 0.867 152 S HN 0.269 nan 8.310 nan 0.000 0.449 153 K N 1.033 121.246 120.400 -0.313 0.000 2.002 153 K HA -0.010 4.313 4.320 0.005 0.000 0.209 153 K C 2.206 178.617 176.600 -0.314 0.000 1.048 153 K CA 1.172 57.230 56.287 -0.383 0.000 0.930 153 K CB -1.395 30.748 32.500 -0.596 0.000 0.714 153 K HN 0.340 nan 8.250 nan 0.000 0.438 154 V N 1.765 121.530 119.914 -0.247 0.000 2.231 154 V HA -0.284 3.839 4.120 0.005 0.000 0.248 154 V C 2.371 178.391 176.094 -0.124 0.000 1.054 154 V CA 2.431 64.630 62.300 -0.168 0.000 1.015 154 V CB -0.906 30.873 31.823 -0.073 0.000 0.638 154 V HN 0.401 nan 8.190 nan 0.000 0.444 155 T N -0.902 113.593 114.554 -0.097 0.000 2.699 155 T HA -0.321 4.032 4.350 0.005 0.000 0.268 155 T C 1.912 176.566 174.700 -0.077 0.000 1.036 155 T CA 1.971 64.029 62.100 -0.071 0.000 1.147 155 T CB -0.275 68.559 68.868 -0.056 0.000 0.862 155 T HN 0.539 nan 8.240 nan 0.000 0.446 156 Q N 0.081 119.819 119.800 -0.103 0.000 2.079 156 Q HA 0.007 4.350 4.340 0.005 0.000 0.200 156 Q C 2.756 178.700 176.000 -0.093 0.000 0.974 156 Q CA 1.307 57.054 55.803 -0.093 0.000 0.840 156 Q CB -0.281 28.388 28.738 -0.114 0.000 0.898 156 Q HN 0.572 nan 8.270 nan 0.000 0.430 157 A N 1.035 123.774 122.820 -0.136 0.000 1.902 157 A HA -0.188 4.135 4.320 0.005 0.000 0.217 157 A C 1.959 179.489 177.584 -0.090 0.000 1.181 157 A CA 1.187 53.142 52.037 -0.136 0.000 0.623 157 A CB -0.569 18.314 19.000 -0.195 0.000 0.818 157 A HN 0.283 nan 8.150 nan 0.000 0.443 158 I N -0.007 120.518 120.570 -0.075 0.000 2.226 158 I HA -0.170 4.003 4.170 0.005 0.000 0.245 158 I C 2.547 178.651 176.117 -0.022 0.000 1.100 158 I CA 1.682 62.954 61.300 -0.045 0.000 1.374 158 I CB -1.610 36.368 38.000 -0.037 0.000 1.057 158 I HN 0.218 nan 8.210 nan 0.000 0.413 159 S N 0.424 116.111 115.700 -0.022 0.000 2.399 159 S HA -0.140 4.333 4.470 0.005 0.000 0.231 159 S C 2.034 176.650 174.600 0.026 0.000 1.022 159 S CA 1.786 59.985 58.200 -0.002 0.000 0.983 159 S CB -0.181 63.013 63.200 -0.010 0.000 0.803 159 S HN 0.521 nan 8.310 nan 0.000 0.480 160 T N 2.601 117.168 114.554 0.022 0.000 2.737 160 T HA 0.062 4.415 4.350 0.005 0.000 0.265 160 T C 1.778 176.570 174.700 0.155 0.000 1.038 160 T CA 0.853 63.006 62.100 0.088 0.000 1.144 160 T CB -0.407 68.478 68.868 0.027 0.000 0.866 160 T HN 0.247 nan 8.240 nan 0.000 0.434 161 L N 0.806 122.053 121.223 0.039 0.000 2.013 161 L HA -0.176 4.167 4.340 0.005 0.000 0.212 161 L C 2.807 179.739 176.870 0.103 0.000 1.073 161 L CA 1.578 56.441 54.840 0.038 0.000 0.753 161 L CB -0.602 41.440 42.059 -0.027 0.000 0.890 161 L HN 0.368 nan 8.230 nan 0.000 0.432 162 E N -0.054 120.187 120.200 0.068 0.000 2.070 162 E HA -0.290 4.064 4.350 0.005 0.000 0.197 162 E C 2.192 178.841 176.600 0.083 0.000 1.004 162 E CA 1.548 57.985 56.400 0.062 0.000 0.805 162 E CB -0.013 29.708 29.700 0.036 0.000 0.744 162 E HN 0.282 nan 8.360 nan 0.000 0.451 163 K N 0.074 120.530 120.400 0.093 0.000 2.032 163 K HA -0.174 4.149 4.320 0.005 0.000 0.209 163 K C 1.903 178.535 176.600 0.054 0.000 1.048 163 K CA 1.385 57.707 56.287 0.059 0.000 0.927 163 K CB -0.479 32.050 32.500 0.047 0.000 0.712 163 K HN 0.170 nan 8.250 nan 0.000 0.441 164 Y N 0.710 121.015 120.300 0.008 0.000 2.145 164 Y HA -0.234 4.318 4.550 0.005 0.000 0.286 164 Y C 2.261 178.191 175.900 0.050 0.000 1.145 164 Y CA 1.611 59.721 58.100 0.017 0.000 1.148 164 Y CB -0.228 38.225 38.460 -0.012 0.000 0.981 164 Y HN -0.060 nan 8.280 nan 0.000 0.507 165 K N 0.630 121.150 120.400 0.201 0.000 2.057 165 K HA -0.160 4.163 4.320 0.005 0.000 0.207 165 K C 1.550 178.255 176.600 0.175 0.000 1.049 165 K CA 1.911 58.302 56.287 0.174 0.000 0.931 165 K CB -0.531 32.036 32.500 0.111 0.000 0.714 165 K HN 0.176 nan 8.250 nan 0.000 0.440 166 D N 0.315 120.777 120.400 0.103 0.000 2.092 166 D HA -0.157 4.486 4.640 0.005 0.000 0.193 166 D C 1.540 177.868 176.300 0.048 0.000 0.994 166 D CA 1.062 55.098 54.000 0.060 0.000 0.828 166 D CB -0.338 40.477 40.800 0.026 0.000 0.963 166 D HN 0.237 nan 8.370 nan 0.000 0.450 167 N N 0.017 118.738 118.700 0.035 0.000 2.309 167 N HA -0.132 4.611 4.740 0.005 0.000 0.182 167 N C 1.662 177.207 175.510 0.058 0.000 1.018 167 N CA 0.225 53.279 53.050 0.006 0.000 0.876 167 N CB -0.395 38.059 38.487 -0.054 0.000 0.972 167 N HN 0.186 nan 8.380 nan 0.000 0.434 168 F N 2.420 122.352 119.950 -0.029 0.000 2.146 168 F HA -0.027 4.503 4.527 0.005 0.000 0.298 168 F C 1.859 177.642 175.800 -0.028 0.000 1.096 168 F CA 1.121 59.107 58.000 -0.024 0.000 1.275 168 F CB -0.280 38.724 39.000 0.006 0.000 1.008 168 F HN -0.032 nan 8.300 nan 0.000 0.480 169 N N 0.707 119.404 118.700 -0.005 0.000 2.244 169 N HA -0.182 4.561 4.740 0.005 0.000 0.183 169 N C 1.935 177.359 175.510 -0.143 0.000 1.016 169 N CA 1.052 54.034 53.050 -0.113 0.000 0.866 169 N CB -0.459 38.028 38.487 -0.001 0.000 0.980 169 N HN 0.389 nan 8.380 nan 0.000 0.430 170 K N 1.172 121.516 120.400 -0.094 0.000 2.002 170 K HA -0.029 4.294 4.320 0.005 0.000 0.209 170 K C 2.082 178.604 176.600 -0.130 0.000 1.048 170 K CA 0.776 57.008 56.287 -0.092 0.000 0.930 170 K CB -0.092 32.370 32.500 -0.064 0.000 0.714 170 K HN 0.071 nan 8.250 nan 0.000 0.438 171 L N 0.796 121.923 121.223 -0.159 0.000 2.017 171 L HA -0.222 4.121 4.340 0.005 0.000 0.208 171 L C 2.532 179.258 176.870 -0.240 0.000 1.073 171 L CA 0.581 55.312 54.840 -0.182 0.000 0.745 171 L CB -0.501 41.451 42.059 -0.178 0.000 0.894 171 L HN 0.215 nan 8.230 nan 0.000 0.432 172 L N 0.151 121.152 121.223 -0.370 0.000 2.042 172 L HA -0.233 4.111 4.340 0.005 0.000 0.210 172 L C 2.908 179.651 176.870 -0.212 0.000 1.076 172 L CA 2.259 56.874 54.840 -0.374 0.000 0.749 172 L CB -0.698 41.023 42.059 -0.563 0.000 0.893 172 L HN 0.430 nan 8.230 nan 0.000 0.432 173 S N -1.744 113.853 115.700 -0.171 0.000 2.368 173 S HA -0.188 4.285 4.470 0.005 0.000 0.224 173 S C 1.952 176.495 174.600 -0.095 0.000 1.029 173 S CA 0.957 59.091 58.200 -0.111 0.000 0.988 173 S CB -0.500 62.646 63.200 -0.089 0.000 0.838 173 S HN 0.452 nan 8.310 nan 0.000 0.462 174 E N 1.501 121.639 120.200 -0.104 0.000 2.077 174 E HA -0.049 4.304 4.350 0.005 0.000 0.193 174 E C 1.862 178.410 176.600 -0.087 0.000 0.989 174 E CA 0.995 57.342 56.400 -0.088 0.000 0.800 174 E CB -0.695 28.950 29.700 -0.090 0.000 0.746 174 E HN 0.503 nan 8.360 nan 0.000 0.452 175 L N 1.026 122.183 121.223 -0.109 0.000 2.093 175 L HA -0.069 4.275 4.340 0.005 0.000 0.208 175 L C 2.251 179.085 176.870 -0.059 0.000 1.085 175 L CA 2.057 56.836 54.840 -0.101 0.000 0.755 175 L CB -0.539 41.437 42.059 -0.138 0.000 0.904 175 L HN 0.255 nan 8.230 nan 0.000 0.435 176 E N -0.779 119.383 120.200 -0.064 0.000 2.085 176 E HA -0.217 4.136 4.350 0.005 0.000 0.194 176 E C 2.035 178.617 176.600 -0.029 0.000 0.994 176 E CA 1.932 58.309 56.400 -0.039 0.000 0.801 176 E CB -0.043 29.628 29.700 -0.049 0.000 0.743 176 E HN 0.422 nan 8.360 nan 0.000 0.453 177 V N 1.418 121.309 119.914 -0.039 0.000 2.261 177 V HA -0.284 3.839 4.120 0.005 0.000 0.246 177 V C 2.563 178.643 176.094 -0.024 0.000 1.047 177 V CA 1.695 63.975 62.300 -0.033 0.000 1.015 177 V CB -0.526 31.273 31.823 -0.040 0.000 0.642 177 V HN 0.339 nan 8.190 nan 0.000 0.446 178 L N -0.273 120.932 121.223 -0.029 0.000 2.042 178 L HA -0.259 4.084 4.340 0.005 0.000 0.210 178 L C 2.591 179.465 176.870 0.006 0.000 1.076 178 L CA 2.065 56.893 54.840 -0.020 0.000 0.749 178 L CB -0.587 41.449 42.059 -0.039 0.000 0.893 178 L HN 0.439 nan 8.230 nan 0.000 0.432 179 E N 0.150 120.363 120.200 0.022 0.000 2.038 179 E HA -0.250 4.104 4.350 0.005 0.000 0.195 179 E C 2.150 178.765 176.600 0.025 0.000 1.000 179 E CA 1.157 57.593 56.400 0.060 0.000 0.803 179 E CB 0.041 29.789 29.700 0.081 0.000 0.750 179 E HN 0.211 nan 8.360 nan 0.000 0.448 180 L N 1.055 122.281 121.223 0.006 0.000 2.275 180 L HA -0.110 4.233 4.340 0.005 0.000 0.215 180 L C 1.446 178.314 176.870 -0.003 0.000 1.119 180 L CA 1.625 56.463 54.840 -0.004 0.000 0.790 180 L CB -0.271 41.782 42.059 -0.009 0.000 0.919 180 L HN 0.153 nan 8.230 nan 0.000 0.443 181 E N -1.394 118.805 120.200 -0.001 0.000 2.476 181 E HA 0.059 4.412 4.350 0.005 0.000 0.196 181 E C 0.103 176.705 176.600 0.004 0.000 1.029 181 E CA -0.134 56.265 56.400 -0.002 0.000 0.896 181 E CB -0.059 29.637 29.700 -0.007 0.000 1.012 181 E HN 0.410 nan 8.360 nan 0.000 0.475 182 N N 1.515 120.222 118.700 0.012 0.000 2.725 182 N HA -0.230 4.513 4.740 0.005 0.000 0.251 182 N C -0.263 175.258 175.510 0.019 0.000 1.031 182 N CA 0.080 53.143 53.050 0.021 0.000 0.720 182 N CB -0.229 38.267 38.487 0.015 0.000 0.930 182 N HN 0.158 nan 8.380 nan 0.000 0.543 183 R N -0.399 120.109 120.500 0.013 0.000 2.629 183 R HA 0.204 4.547 4.340 0.005 0.000 0.408 183 R C -0.350 175.945 176.300 -0.008 0.000 1.057 183 R CA -0.437 55.664 56.100 0.001 0.000 1.119 183 R CB 1.038 31.332 30.300 -0.010 0.000 1.403 183 R HN -0.034 nan 8.270 nan 0.000 0.576 184 V N 1.782 121.701 119.914 0.009 0.000 2.686 184 V HA 0.160 4.284 4.120 0.005 0.000 0.295 184 V C 0.859 176.924 176.094 -0.048 0.000 1.055 184 V CA -0.048 62.238 62.300 -0.023 0.000 1.050 184 V CB 1.237 33.075 31.823 0.025 0.000 0.984 184 V HN 0.368 nan 8.190 nan 0.000 0.482 185 T N 1.633 116.122 114.554 -0.108 0.000 2.930 185 T HA 0.484 4.837 4.350 0.005 0.000 0.290 185 T C 0.563 175.143 174.700 -0.200 0.000 1.052 185 T CA -0.714 61.312 62.100 -0.122 0.000 1.017 185 T CB 1.535 70.342 68.868 -0.102 0.000 1.137 185 T HN 0.258 nan 8.240 nan 0.000 0.511 186 L N 1.454 122.539 121.223 -0.230 0.000 2.187 186 L HA 0.139 4.483 4.340 0.005 0.000 0.213 186 L C 2.652 179.383 176.870 -0.231 0.000 1.100 186 L CA 2.256 56.914 54.840 -0.303 0.000 0.765 186 L CB -1.284 40.537 42.059 -0.398 0.000 0.904 186 L HN 0.956 nan 8.230 nan 0.000 0.437 187 A N -1.105 121.610 122.820 -0.175 0.000 1.969 187 A HA -0.172 4.151 4.320 0.005 0.000 0.218 187 A C 1.943 179.434 177.584 -0.155 0.000 1.169 187 A CA 1.663 53.617 52.037 -0.137 0.000 0.635 187 A CB -0.547 18.392 19.000 -0.102 0.000 0.810 187 A HN 0.489 nan 8.150 nan 0.000 0.445 188 D N -0.164 120.127 120.400 -0.183 0.000 2.117 188 D HA -0.088 4.555 4.640 0.005 0.000 0.198 188 D C 2.100 178.246 176.300 -0.257 0.000 0.982 188 D CA 1.449 55.330 54.000 -0.199 0.000 0.828 188 D CB -0.461 40.219 40.800 -0.199 0.000 0.967 188 D HN 0.234 nan 8.370 nan 0.000 0.464 189 V N 0.934 120.637 119.914 -0.352 0.000 2.307 189 V HA -0.177 3.947 4.120 0.005 0.000 0.245 189 V C 2.707 178.645 176.094 -0.259 0.000 1.045 189 V CA 0.942 62.998 62.300 -0.407 0.000 1.024 189 V CB -0.423 31.048 31.823 -0.587 0.000 0.651 189 V HN 0.034 nan 8.190 nan 0.000 0.449 190 V N -0.002 119.786 119.914 -0.211 0.000 2.343 190 V HA -0.282 3.841 4.120 0.005 0.000 0.247 190 V C 2.564 178.564 176.094 -0.158 0.000 1.051 190 V CA 2.421 64.623 62.300 -0.164 0.000 1.036 190 V CB -0.785 30.967 31.823 -0.119 0.000 0.654 190 V HN 0.477 nan 8.190 nan 0.000 0.451 191 R N -0.383 120.033 120.500 -0.140 0.000 2.096 191 R HA -0.158 4.185 4.340 0.005 0.000 0.235 191 R C 2.327 178.564 176.300 -0.104 0.000 1.127 191 R CA 2.029 58.064 56.100 -0.108 0.000 0.968 191 R CB -0.327 29.912 30.300 -0.101 0.000 0.861 191 R HN 0.547 nan 8.270 nan 0.000 0.440 192 T N 1.073 115.544 114.554 -0.138 0.000 2.770 192 T HA -0.037 4.316 4.350 0.005 0.000 0.263 192 T C 1.776 176.435 174.700 -0.068 0.000 1.039 192 T CA 1.017 63.053 62.100 -0.107 0.000 1.142 192 T CB -0.076 68.684 68.868 -0.180 0.000 0.868 192 T HN 0.140 nan 8.240 nan 0.000 0.435 193 L N 0.892 121.975 121.223 -0.234 0.000 2.012 193 L HA -0.138 4.205 4.340 0.005 0.000 0.210 193 L C 3.066 179.510 176.870 -0.711 0.000 1.073 193 L CA 1.318 55.824 54.840 -0.558 0.000 0.748 193 L CB -0.752 40.933 42.059 -0.623 0.000 0.891 193 L HN 0.247 nan 8.230 nan 0.000 0.431 194 A N 0.376 122.980 122.820 -0.359 0.000 1.859 194 A HA -0.325 3.998 4.320 0.005 0.000 0.217 194 A C 2.330 179.894 177.584 -0.034 0.000 1.198 194 A CA 2.429 54.378 52.037 -0.147 0.000 0.629 194 A CB -0.596 18.375 19.000 -0.049 0.000 0.830 194 A HN 0.308 nan 8.150 nan 0.000 0.446 195 K N -0.636 119.774 120.400 0.017 0.000 2.103 195 K HA -0.083 4.240 4.320 0.005 0.000 0.207 195 K C 1.921 178.550 176.600 0.047 0.000 1.048 195 K CA 1.609 57.969 56.287 0.122 0.000 0.930 195 K CB -0.650 31.966 32.500 0.193 0.000 0.716 195 K HN 0.391 nan 8.250 nan 0.000 0.444 196 G N -0.223 108.527 108.800 -0.083 0.000 2.418 196 G HA2 -0.202 3.762 3.960 0.005 0.000 0.217 196 G HA3 -0.202 3.762 3.960 0.005 0.000 0.217 196 G C 1.372 176.199 174.900 -0.122 0.000 1.158 196 G CA 0.726 45.584 45.100 -0.403 0.000 0.771 196 G HN 0.335 nan 8.290 nan 0.000 0.545 197 F N 0.866 120.782 119.950 -0.056 0.000 2.102 197 F HA -0.050 4.480 4.527 0.005 0.000 0.298 197 F C 2.878 178.663 175.800 -0.024 0.000 1.105 197 F CA 1.065 59.052 58.000 -0.022 0.000 1.239 197 F CB -0.063 38.937 39.000 0.001 0.000 0.991 197 F HN 0.189 nan 8.300 nan 0.000 0.474 198 E N 0.722 121.038 120.200 0.194 0.000 2.058 198 E HA -0.281 4.072 4.350 0.005 0.000 0.194 198 E C 2.138 178.689 176.600 -0.082 0.000 0.997 198 E CA 1.421 57.878 56.400 0.095 0.000 0.801 198 E CB -0.388 29.455 29.700 0.237 0.000 0.746 198 E HN 0.403 nan 8.360 nan 0.000 0.450 199 L N 0.940 122.124 121.223 -0.066 0.000 2.013 199 L HA -0.231 4.112 4.340 0.005 0.000 0.212 199 L C 2.235 179.015 176.870 -0.151 0.000 1.073 199 L CA 1.369 56.107 54.840 -0.170 0.000 0.753 199 L CB -0.109 41.845 42.059 -0.175 0.000 0.890 199 L HN 0.160 nan 8.230 nan 0.000 0.432 200 L N -0.886 120.289 121.223 -0.081 0.000 2.291 200 L HA -0.157 4.186 4.340 0.005 0.000 0.214 200 L C 2.684 179.533 176.870 -0.035 0.000 1.120 200 L CA 0.717 55.532 54.840 -0.042 0.000 0.799 200 L CB -0.404 41.665 42.059 0.017 0.000 0.925 200 L HN 0.268 nan 8.230 nan 0.000 0.446 201 R N 0.127 120.607 120.500 -0.033 0.000 2.075 201 R HA -0.112 4.232 4.340 0.005 0.000 0.232 201 R C 2.253 178.509 176.300 -0.075 0.000 1.126 201 R CA 1.096 57.176 56.100 -0.033 0.000 0.963 201 R CB 0.005 30.299 30.300 -0.011 0.000 0.858 201 R HN 0.144 nan 8.270 nan 0.000 0.435 202 I N 0.322 120.803 120.570 -0.147 0.000 2.163 202 I HA -0.245 3.928 4.170 0.005 0.000 0.243 202 I C 2.237 178.285 176.117 -0.114 0.000 1.085 202 I CA 1.350 62.542 61.300 -0.179 0.000 1.347 202 I CB -1.047 36.771 38.000 -0.303 0.000 1.044 202 I HN 0.029 nan 8.210 nan 0.000 0.408 203 V N 0.915 120.770 119.914 -0.098 0.000 2.392 203 V HA -0.240 3.883 4.120 0.005 0.000 0.249 203 V C 2.582 178.658 176.094 -0.030 0.000 1.059 203 V CA 1.675 63.939 62.300 -0.060 0.000 1.051 203 V CB -0.640 31.152 31.823 -0.051 0.000 0.658 203 V HN 0.377 nan 8.190 nan 0.000 0.455 204 E N 0.095 120.281 120.200 -0.024 0.000 2.106 204 E HA -0.186 4.168 4.350 0.005 0.000 0.192 204 E C 2.204 178.815 176.600 0.018 0.000 0.984 204 E CA 1.080 57.480 56.400 -0.001 0.000 0.806 204 E CB -0.235 29.464 29.700 -0.002 0.000 0.750 204 E HN 0.719 nan 8.360 nan 0.000 0.458 205 E N 0.090 120.293 120.200 0.006 0.000 2.204 205 E HA -0.127 4.226 4.350 0.005 0.000 0.194 205 E C 1.668 178.313 176.600 0.075 0.000 0.989 205 E CA 0.399 56.820 56.400 0.034 0.000 0.824 205 E CB 0.032 29.730 29.700 -0.003 0.000 0.756 205 E HN 0.071 nan 8.360 nan 0.000 0.477 206 I N 0.342 120.926 120.570 0.024 0.000 3.860 206 I HA 0.005 4.178 4.170 0.005 0.000 0.319 206 I C 1.964 178.159 176.117 0.130 0.000 1.279 206 I CA 0.221 61.538 61.300 0.028 0.000 1.220 206 I CB 0.004 37.948 38.000 -0.092 0.000 1.027 206 I HN -0.172 nan 8.210 nan 0.000 0.428 207 R N 2.182 122.738 120.500 0.094 0.000 2.112 207 R HA -0.143 4.201 4.340 0.005 0.000 0.242 207 R C -0.643 175.724 176.300 0.112 0.000 1.137 207 R CA 2.509 58.657 56.100 0.080 0.000 0.944 207 R CB -1.556 28.773 30.300 0.048 0.000 0.857 207 R HN 0.267 nan 8.270 nan 0.000 0.435 208 P HA -0.167 nan 4.420 nan 0.000 0.218 208 P C 0.694 178.057 177.300 0.106 0.000 1.149 208 P CA 1.449 64.610 63.100 0.101 0.000 0.817 208 P CB -0.144 31.603 31.700 0.079 0.000 0.785 209 Y N -0.089 120.242 120.300 0.052 0.000 2.163 209 Y HA -0.134 4.419 4.550 0.005 0.000 0.288 209 Y C 2.548 178.469 175.900 0.035 0.000 1.136 209 Y CA 0.902 59.031 58.100 0.050 0.000 1.147 209 Y CB -1.422 37.045 38.460 0.012 0.000 0.987 209 Y HN -0.199 nan 8.280 nan 0.000 0.509 210 I N -0.725 119.958 120.570 0.188 0.000 2.208 210 I HA -0.278 3.895 4.170 0.005 0.000 0.245 210 I C 2.288 178.448 176.117 0.071 0.000 1.097 210 I CA 1.045 62.404 61.300 0.098 0.000 1.363 210 I CB -1.039 36.997 38.000 0.060 0.000 1.051 210 I HN -0.013 nan 8.210 nan 0.000 0.413 211 V N 0.010 119.961 119.914 0.062 0.000 2.255 211 V HA -0.325 3.798 4.120 0.005 0.000 0.247 211 V C 2.340 178.453 176.094 0.031 0.000 1.051 211 V CA 2.060 64.376 62.300 0.027 0.000 1.018 211 V CB -0.794 31.031 31.823 0.004 0.000 0.641 211 V HN 0.442 nan 8.190 nan 0.000 0.445 212 E N -0.426 119.808 120.200 0.057 0.000 2.331 212 E HA -0.176 4.178 4.350 0.005 0.000 0.199 212 E C 2.068 178.710 176.600 0.071 0.000 1.008 212 E CA 0.776 57.221 56.400 0.074 0.000 0.843 212 E CB -0.137 29.617 29.700 0.091 0.000 0.761 212 E HN 0.526 nan 8.360 nan 0.000 0.507 213 L N -0.608 120.658 121.223 0.072 0.000 2.395 213 L HA 0.003 4.346 4.340 0.005 0.000 0.218 213 L C 1.521 178.416 176.870 0.042 0.000 1.130 213 L CA 0.355 55.234 54.840 0.065 0.000 0.826 213 L CB -0.510 41.590 42.059 0.068 0.000 0.941 213 L HN 0.280 nan 8.230 nan 0.000 0.451 214 G N 0.533 109.351 108.800 0.029 0.000 2.622 214 G HA2 -0.370 3.593 3.960 0.005 0.000 0.307 214 G HA3 -0.370 3.593 3.960 0.005 0.000 0.307 214 G C 0.720 175.628 174.900 0.013 0.000 1.226 214 G CA 0.402 45.511 45.100 0.015 0.000 0.997 214 G HN 0.316 nan 8.290 nan 0.000 0.551 215 E N 1.432 121.639 120.200 0.012 0.000 2.482 215 E HA 0.001 4.354 4.350 0.005 0.000 0.196 215 E C 1.911 178.519 176.600 0.013 0.000 1.047 215 E CA 0.815 57.220 56.400 0.009 0.000 0.869 215 E CB 0.068 29.773 29.700 0.007 0.000 0.836 215 E HN 0.588 nan 8.360 nan 0.000 0.520 216 E N -0.090 120.122 120.200 0.019 0.000 2.479 216 E HA 0.041 4.394 4.350 0.005 0.000 0.193 216 E C 1.403 178.017 176.600 0.023 0.000 1.049 216 E CA 0.106 56.519 56.400 0.022 0.000 0.870 216 E CB 0.496 30.214 29.700 0.029 0.000 0.944 216 E HN 0.196 nan 8.360 nan 0.000 0.492 217 G N 0.722 109.535 108.800 0.023 0.000 3.393 217 G HA2 -0.023 3.940 3.960 0.005 0.000 0.255 217 G HA3 -0.023 3.940 3.960 0.005 0.000 0.255 217 G C 1.377 176.286 174.900 0.015 0.000 1.097 217 G CA -0.331 44.783 45.100 0.024 0.000 0.780 217 G HN 0.077 nan 8.290 nan 0.000 0.540 218 R N -0.069 120.438 120.500 0.011 0.000 2.096 218 R HA -0.042 4.301 4.340 0.005 0.000 0.229 218 R C 2.119 178.423 176.300 0.005 0.000 1.134 218 R CA 1.157 57.261 56.100 0.007 0.000 0.917 218 R CB -0.259 30.044 30.300 0.006 0.000 0.832 218 R HN 0.207 nan 8.270 nan 0.000 0.430 219 L N 0.766 121.992 121.223 0.005 0.000 2.129 219 L HA -0.161 4.182 4.340 0.005 0.000 0.212 219 L C 2.528 179.399 176.870 0.001 0.000 1.087 219 L CA 2.051 56.892 54.840 0.002 0.000 0.757 219 L CB -1.621 40.438 42.059 0.001 0.000 0.896 219 L HN 0.439 nan 8.230 nan 0.000 0.434 220 A N -0.457 122.364 122.820 0.002 0.000 1.930 220 A HA -0.183 4.140 4.320 0.005 0.000 0.217 220 A C 2.467 180.051 177.584 -0.001 0.000 1.175 220 A CA 1.099 53.135 52.037 -0.001 0.000 0.627 220 A CB -0.336 18.665 19.000 0.002 0.000 0.815 220 A HN 0.329 nan 8.150 nan 0.000 0.443 221 R N -0.843 119.659 120.500 0.003 0.000 2.075 221 R HA -0.033 4.310 4.340 0.005 0.000 0.232 221 R C 2.222 178.522 176.300 0.001 0.000 1.126 221 R CA 1.741 57.843 56.100 0.003 0.000 0.963 221 R CB -0.404 29.898 30.300 0.005 0.000 0.858 221 R HN 0.545 nan 8.270 nan 0.000 0.435 222 M N 0.367 119.968 119.600 0.001 0.000 2.159 222 M HA -0.198 4.285 4.480 0.005 0.000 0.263 222 M C 2.179 178.479 176.300 0.001 0.000 1.063 222 M CA 1.690 56.991 55.300 0.002 0.000 1.110 222 M CB -0.218 32.383 32.600 0.002 0.000 1.374 222 M HN 0.178 nan 8.290 nan 0.000 0.411 223 Q N 0.439 120.238 119.800 -0.001 0.000 2.046 223 Q HA -0.094 4.249 4.340 0.005 0.000 0.200 223 Q C 2.132 178.129 176.000 -0.004 0.000 0.975 223 Q CA 1.210 57.011 55.803 -0.003 0.000 0.836 223 Q CB -0.206 28.529 28.738 -0.006 0.000 0.896 223 Q HN 0.508 nan 8.270 nan 0.000 0.428 224 L N 0.158 121.376 121.223 -0.008 0.000 2.083 224 L HA -0.183 4.160 4.340 0.005 0.000 0.209 224 L C 2.608 179.473 176.870 -0.007 0.000 1.083 224 L CA 1.124 55.957 54.840 -0.012 0.000 0.752 224 L CB -0.309 41.741 42.059 -0.014 0.000 0.899 224 L HN 0.131 nan 8.230 nan 0.000 0.433 225 R N 0.009 120.508 120.500 -0.002 0.000 2.073 225 R HA -0.154 4.189 4.340 0.005 0.000 0.234 225 R C 2.261 178.564 176.300 0.005 0.000 1.134 225 R CA 1.226 57.327 56.100 0.001 0.000 0.952 225 R CB 0.004 30.306 30.300 0.003 0.000 0.850 225 R HN 0.210 nan 8.270 nan 0.000 0.433 226 E N 0.495 120.699 120.200 0.006 0.000 2.153 226 E HA -0.168 4.185 4.350 0.005 0.000 0.194 226 E C 1.970 178.578 176.600 0.014 0.000 0.988 226 E CA 0.946 57.352 56.400 0.010 0.000 0.811 226 E CB -0.038 29.667 29.700 0.009 0.000 0.746 226 E HN 0.438 nan 8.360 nan 0.000 0.466 227 L N 0.326 121.554 121.223 0.009 0.000 2.270 227 L HA -0.048 4.296 4.340 0.005 0.000 0.210 227 L C 2.099 178.974 176.870 0.008 0.000 1.104 227 L CA 1.545 56.393 54.840 0.012 0.000 0.804 227 L CB -0.026 42.035 42.059 0.004 0.000 0.937 227 L HN 0.179 nan 8.230 nan 0.000 0.450 228 T N -5.902 108.650 114.554 -0.002 0.000 3.043 228 T HA 0.041 4.394 4.350 0.005 0.000 0.272 228 T C 1.278 175.979 174.700 0.003 0.000 0.990 228 T CA -0.084 62.007 62.100 -0.014 0.000 0.897 228 T CB 0.394 69.242 68.868 -0.033 0.000 1.111 228 T HN 0.157 nan 8.240 nan 0.000 0.529 229 E N 1.825 122.032 120.200 0.012 0.000 2.257 229 E HA -0.303 4.050 4.350 0.005 0.000 0.229 229 E C 0.443 177.058 176.600 0.025 0.000 1.089 229 E CA 2.268 58.678 56.400 0.017 0.000 0.947 229 E CB -0.116 29.596 29.700 0.021 0.000 0.808 229 E HN 0.517 nan 8.360 nan 0.000 0.471 230 D N -1.110 119.312 120.400 0.036 0.000 2.571 230 D HA 0.081 4.724 4.640 0.005 0.000 0.239 230 D C 1.056 177.397 176.300 0.067 0.000 1.267 230 D CA -0.008 54.021 54.000 0.049 0.000 0.823 230 D CB 1.056 41.888 40.800 0.053 0.000 1.056 230 D HN 0.064 nan 8.370 nan 0.000 0.494 231 V N 1.718 121.659 119.914 0.044 0.000 2.379 231 V HA -0.209 3.915 4.120 0.005 0.000 0.245 231 V C 2.395 178.512 176.094 0.038 0.000 1.044 231 V CA 1.995 64.310 62.300 0.025 0.000 1.036 231 V CB -0.284 31.460 31.823 -0.130 0.000 0.664 231 V HN 0.288 nan 8.190 nan 0.000 0.453 232 D N 0.722 121.143 120.400 0.034 0.000 2.117 232 D HA -0.247 4.397 4.640 0.005 0.000 0.197 232 D C 1.502 177.851 176.300 0.082 0.000 0.987 232 D CA 1.891 55.929 54.000 0.064 0.000 0.829 232 D CB -0.580 40.251 40.800 0.051 0.000 0.961 232 D HN 0.475 nan 8.370 nan 0.000 0.460 233 D N 0.713 121.154 120.400 0.068 0.000 2.117 233 D HA -0.079 4.564 4.640 0.005 0.000 0.197 233 D C 2.239 178.589 176.300 0.084 0.000 0.987 233 D CA 0.496 54.536 54.000 0.066 0.000 0.829 233 D CB -0.350 40.481 40.800 0.051 0.000 0.961 233 D HN 0.169 nan 8.370 nan 0.000 0.460 234 L N 0.184 121.469 121.223 0.104 0.000 2.046 234 L HA -0.154 4.189 4.340 0.005 0.000 0.208 234 L C 2.057 179.013 176.870 0.144 0.000 1.077 234 L CA 1.047 55.964 54.840 0.129 0.000 0.747 234 L CB -0.081 42.086 42.059 0.180 0.000 0.896 234 L HN 0.104 nan 8.230 nan 0.000 0.432 235 L N -1.649 119.666 121.223 0.153 0.000 2.046 235 L HA -0.219 4.124 4.340 0.005 0.000 0.208 235 L C 2.432 179.395 176.870 0.156 0.000 1.077 235 L CA 0.831 55.756 54.840 0.142 0.000 0.747 235 L CB -0.563 41.583 42.059 0.145 0.000 0.896 235 L HN 0.089 nan 8.230 nan 0.000 0.432 236 V N 0.160 120.160 119.914 0.144 0.000 2.295 236 V HA -0.297 3.826 4.120 0.005 0.000 0.246 236 V C 2.396 178.553 176.094 0.105 0.000 1.049 236 V CA 1.724 64.100 62.300 0.126 0.000 1.024 236 V CB -0.355 31.521 31.823 0.088 0.000 0.648 236 V HN 0.348 nan 8.190 nan 0.000 0.447 237 L N -0.951 120.327 121.223 0.092 0.000 2.131 237 L HA -0.179 4.164 4.340 0.005 0.000 0.210 237 L C 2.351 179.306 176.870 0.141 0.000 1.092 237 L CA 1.307 56.202 54.840 0.091 0.000 0.759 237 L CB -0.420 41.689 42.059 0.083 0.000 0.903 237 L HN 0.318 nan 8.230 nan 0.000 0.435 238 L N -0.664 120.656 121.223 0.161 0.000 2.093 238 L HA -0.211 4.132 4.340 0.005 0.000 0.208 238 L C 2.477 179.508 176.870 0.269 0.000 1.085 238 L CA 0.747 55.726 54.840 0.231 0.000 0.755 238 L CB -0.291 41.872 42.059 0.173 0.000 0.904 238 L HN 0.240 nan 8.230 nan 0.000 0.435 239 I N -0.473 120.222 120.570 0.209 0.000 2.226 239 I HA -0.293 3.880 4.170 0.005 0.000 0.245 239 I C 2.501 178.740 176.117 0.204 0.000 1.100 239 I CA 1.738 63.169 61.300 0.219 0.000 1.374 239 I CB -0.876 37.249 38.000 0.207 0.000 1.057 239 I HN 0.343 nan 8.210 nan 0.000 0.413 240 M N 0.070 119.771 119.600 0.168 0.000 2.175 240 M HA -0.180 4.303 4.480 0.005 0.000 0.264 240 M C 1.440 177.900 176.300 0.266 0.000 1.063 240 M CA 1.532 56.940 55.300 0.180 0.000 1.119 240 M CB -0.410 32.209 32.600 0.031 0.000 1.377 240 M HN 0.080 nan 8.290 nan 0.000 0.415 241 D N -1.163 119.335 120.400 0.164 0.000 2.347 241 D HA -0.039 4.604 4.640 0.005 0.000 0.213 241 D C 0.616 176.676 176.300 -0.401 0.000 0.985 241 D CA 1.101 55.025 54.000 -0.126 0.000 0.879 241 D CB 0.232 40.870 40.800 -0.271 0.000 0.919 241 D HN 0.375 nan 8.370 nan 0.000 0.526 242 Y N -0.648 119.741 120.300 0.148 0.000 2.610 242 Y HA 0.157 4.710 4.550 0.005 0.000 0.254 242 Y C 0.680 176.737 175.900 0.262 0.000 1.110 242 Y CA -0.554 57.647 58.100 0.168 0.000 1.238 242 Y CB 0.122 38.649 38.460 0.112 0.000 1.322 242 Y HN -0.205 nan 8.280 nan 0.000 0.547 243 S N -0.788 115.098 115.700 0.309 0.000 2.562 243 S HA -0.001 4.472 4.470 0.005 0.000 0.281 243 S C 1.721 176.387 174.600 0.109 0.000 1.333 243 S CA 0.290 58.627 58.200 0.229 0.000 1.052 243 S CB 1.624 64.917 63.200 0.155 0.000 0.884 243 S HN 0.282 nan 8.310 nan 0.000 0.506 244 S N 1.548 117.129 115.700 -0.200 0.000 2.400 244 S HA -0.183 4.290 4.470 0.005 0.000 0.234 244 S C 0.643 175.168 174.600 -0.125 0.000 1.049 244 S CA 1.683 59.614 58.200 -0.448 0.000 1.039 244 S CB -0.762 61.998 63.200 -0.733 0.000 0.856 244 S HN 0.956 nan 8.310 nan 0.000 0.465 245 E N -0.218 119.950 120.200 -0.052 0.000 2.366 245 E HA 0.438 4.791 4.350 0.005 0.000 0.278 245 E C -0.978 175.653 176.600 0.050 0.000 0.923 245 E CA -0.995 55.408 56.400 0.004 0.000 0.761 245 E CB 0.660 30.351 29.700 -0.014 0.000 1.231 245 E HN -0.080 nan 8.360 nan 0.000 0.443 246 E N 0.781 121.027 120.200 0.077 0.000 3.557 246 E HA -0.077 4.276 4.350 0.005 0.000 0.264 246 E C -1.324 175.340 176.600 0.107 0.000 0.847 246 E CA 0.681 57.154 56.400 0.121 0.000 0.966 246 E CB 0.199 29.965 29.700 0.110 0.000 0.905 246 E HN 0.373 nan 8.360 nan 0.000 0.567 247 V N 4.918 124.913 119.914 0.135 0.000 2.531 247 V HA 0.217 4.340 4.120 0.005 0.000 0.301 247 V C 0.263 176.415 176.094 0.096 0.000 1.034 247 V CA -0.849 61.510 62.300 0.098 0.000 0.865 247 V CB 1.783 33.664 31.823 0.097 0.000 0.995 247 V HN 0.736 nan 8.190 nan 0.000 0.424 248 E N 2.473 122.714 120.200 0.068 0.000 2.392 248 E HA 0.090 4.443 4.350 0.005 0.000 0.256 248 E C 1.140 177.777 176.600 0.062 0.000 1.145 248 E CA 0.079 56.521 56.400 0.070 0.000 0.929 248 E CB 0.897 30.594 29.700 -0.005 0.000 0.998 248 E HN 0.796 nan 8.360 nan 0.000 0.442 249 E N 2.035 122.285 120.200 0.084 0.000 2.049 249 E HA -0.317 4.036 4.350 0.005 0.000 0.198 249 E C 1.650 178.274 176.600 0.040 0.000 1.007 249 E CA 1.793 58.218 56.400 0.041 0.000 0.809 249 E CB 0.019 29.751 29.700 0.053 0.000 0.749 249 E HN 0.685 nan 8.360 nan 0.000 0.450 250 E N -0.734 119.488 120.200 0.036 0.000 2.118 250 E HA -0.171 4.182 4.350 0.005 0.000 0.195 250 E C 1.849 178.468 176.600 0.032 0.000 0.992 250 E CA 1.644 58.061 56.400 0.029 0.000 0.804 250 E CB 0.043 29.754 29.700 0.017 0.000 0.741 250 E HN 0.279 nan 8.360 nan 0.000 0.458 251 T N 0.366 114.941 114.554 0.035 0.000 2.777 251 T HA -0.100 4.253 4.350 0.005 0.000 0.266 251 T C 1.833 176.571 174.700 0.064 0.000 1.040 251 T CA 1.192 63.317 62.100 0.042 0.000 1.141 251 T CB -0.217 68.676 68.868 0.043 0.000 0.868 251 T HN 0.314 nan 8.240 nan 0.000 0.444 252 A N 1.215 124.079 122.820 0.073 0.000 1.902 252 A HA -0.149 4.175 4.320 0.005 0.000 0.217 252 A C 2.275 179.922 177.584 0.105 0.000 1.181 252 A CA 1.536 53.635 52.037 0.103 0.000 0.623 252 A CB -0.677 18.378 19.000 0.092 0.000 0.818 252 A HN 0.498 nan 8.150 nan 0.000 0.443 253 Q N -0.263 119.582 119.800 0.074 0.000 2.096 253 Q HA -0.160 4.183 4.340 0.005 0.000 0.204 253 Q C 1.711 177.743 176.000 0.055 0.000 0.982 253 Q CA 1.618 57.461 55.803 0.066 0.000 0.850 253 Q CB -0.137 28.628 28.738 0.045 0.000 0.901 253 Q HN 0.656 nan 8.270 nan 0.000 0.422 254 N N 0.091 118.816 118.700 0.042 0.000 2.331 254 N HA -0.053 4.690 4.740 0.005 0.000 0.180 254 N C 1.667 177.188 175.510 0.019 0.000 1.019 254 N CA 0.825 53.887 53.050 0.020 0.000 0.881 254 N CB 0.070 38.563 38.487 0.010 0.000 0.972 254 N HN 0.292 nan 8.380 nan 0.000 0.435 255 I N 0.709 121.319 120.570 0.067 0.000 2.315 255 I HA -0.218 3.956 4.170 0.005 0.000 0.248 255 I C 2.220 178.413 176.117 0.127 0.000 1.117 255 I CA 0.605 61.974 61.300 0.116 0.000 1.404 255 I CB -0.055 38.067 38.000 0.202 0.000 1.071 255 I HN 0.060 nan 8.210 nan 0.000 0.419 256 L N 0.351 121.646 121.223 0.119 0.000 2.044 256 L HA -0.189 4.155 4.340 0.005 0.000 0.205 256 L C 2.445 179.279 176.870 -0.061 0.000 1.075 256 L CA 1.842 56.722 54.840 0.067 0.000 0.747 256 L CB -1.005 41.170 42.059 0.193 0.000 0.903 256 L HN 0.160 nan 8.230 nan 0.000 0.435 257 Q N -0.189 119.600 119.800 -0.018 0.000 2.181 257 Q HA -0.283 4.060 4.340 0.005 0.000 0.205 257 Q C 1.858 177.800 176.000 -0.096 0.000 0.980 257 Q CA 2.183 57.961 55.803 -0.042 0.000 0.862 257 Q CB -0.254 28.471 28.738 -0.021 0.000 0.905 257 Q HN 0.761 nan 8.270 nan 0.000 0.429 258 D N -1.257 119.060 120.400 -0.139 0.000 2.183 258 D HA -0.097 4.546 4.640 0.005 0.000 0.203 258 D C 1.210 177.295 176.300 -0.359 0.000 0.969 258 D CA 0.653 54.511 54.000 -0.237 0.000 0.842 258 D CB -0.119 40.510 40.800 -0.285 0.000 0.957 258 D HN 0.186 nan 8.370 nan 0.000 0.484 259 F N -0.156 119.569 119.950 -0.375 0.000 2.780 259 F HA 0.127 4.657 4.527 0.005 0.000 0.299 259 F C 1.529 177.084 175.800 -0.408 0.000 1.146 259 F CA -0.113 57.571 58.000 -0.527 0.000 1.428 259 F CB 0.382 38.636 39.000 -1.243 0.000 1.115 259 F HN 0.079 nan 8.300 nan 0.000 0.583 260 I N -0.750 119.732 120.570 -0.147 0.000 3.645 260 I HA -0.012 4.161 4.170 0.005 0.000 0.300 260 I C 1.868 177.959 176.117 -0.043 0.000 1.260 260 I CA 1.009 62.272 61.300 -0.062 0.000 1.365 260 I CB -1.403 36.574 38.000 -0.039 0.000 1.077 260 I HN 0.170 nan 8.210 nan 0.000 0.439 261 T N -2.117 112.394 114.554 -0.070 0.000 3.364 261 T HA 0.173 4.526 4.350 0.005 0.000 0.179 261 T C 1.809 176.467 174.700 -0.070 0.000 0.939 261 T CA -0.086 61.982 62.100 -0.054 0.000 1.094 261 T CB 0.677 69.515 68.868 -0.050 0.000 1.532 261 T HN -0.078 nan 8.240 nan 0.000 0.346 262 R N 1.311 121.752 120.500 -0.099 0.000 2.325 262 R HA 0.019 4.362 4.340 0.005 0.000 0.208 262 R C 1.313 177.531 176.300 -0.137 0.000 1.043 262 R CA 0.963 56.996 56.100 -0.110 0.000 0.829 262 R CB -0.319 29.903 30.300 -0.130 0.000 0.763 262 R HN 0.368 nan 8.270 nan 0.000 0.446 263 R N 0.957 121.308 120.500 -0.248 0.000 2.784 263 R HA -0.028 4.315 4.340 0.005 0.000 0.266 263 R C -0.662 175.545 176.300 -0.154 0.000 1.044 263 R CA 0.169 56.093 56.100 -0.294 0.000 1.151 263 R CB 0.490 30.416 30.300 -0.624 0.000 1.037 263 R HN 0.327 nan 8.270 nan 0.000 0.478 264 E N 3.769 123.978 120.200 0.015 0.000 2.191 264 E HA 0.166 4.519 4.350 0.005 0.000 0.278 264 E C -2.067 174.799 176.600 0.444 0.000 0.972 264 E CA -2.024 54.487 56.400 0.185 0.000 0.804 264 E CB 1.561 31.334 29.700 0.122 0.000 1.110 264 E HN 0.499 nan 8.360 nan 0.000 0.394 265 P HA -0.055 nan 4.420 nan 0.000 0.251 265 P C 0.120 177.542 177.300 0.205 0.000 1.624 265 P CA 0.192 63.498 63.100 0.343 0.000 0.907 265 P CB -0.341 31.563 31.700 0.341 0.000 1.867 266 S N 1.405 117.251 115.700 0.243 0.000 2.548 266 S HA 0.217 4.690 4.470 0.005 0.000 0.277 266 S C -1.288 173.376 174.600 0.107 0.000 1.315 266 S CA -1.341 56.951 58.200 0.154 0.000 1.050 266 S CB 0.505 63.799 63.200 0.157 0.000 0.918 266 S HN -0.021 nan 8.310 nan 0.000 0.497 267 P HA -0.176 nan 4.420 nan 0.000 0.211 267 P C 1.404 178.733 177.300 0.048 0.000 1.181 267 P CA 1.635 64.751 63.100 0.027 0.000 0.929 267 P CB -0.036 31.672 31.700 0.014 0.000 0.789 268 I N -1.106 119.500 120.570 0.060 0.000 2.194 268 I HA -0.283 3.890 4.170 0.005 0.000 0.246 268 I C 2.536 178.724 176.117 0.117 0.000 1.093 268 I CA 1.823 63.167 61.300 0.075 0.000 1.355 268 I CB -0.862 37.178 38.000 0.066 0.000 1.046 268 I HN 0.060 nan 8.210 nan 0.000 0.413 269 S N 0.982 116.771 115.700 0.148 0.000 2.368 269 S HA -0.121 4.352 4.470 0.005 0.000 0.225 269 S C 2.045 176.837 174.600 0.320 0.000 1.030 269 S CA 1.216 59.551 58.200 0.225 0.000 0.999 269 S CB -0.276 63.086 63.200 0.270 0.000 0.844 269 S HN 0.348 nan 8.310 nan 0.000 0.459 270 I N 1.058 121.764 120.570 0.226 0.000 2.226 270 I HA -0.139 4.034 4.170 0.005 0.000 0.245 270 I C 2.567 178.795 176.117 0.184 0.000 1.100 270 I CA 1.065 62.433 61.300 0.114 0.000 1.374 270 I CB -0.516 37.408 38.000 -0.127 0.000 1.057 270 I HN 0.289 nan 8.210 nan 0.000 0.413 271 S N 0.588 116.380 115.700 0.153 0.000 2.351 271 S HA -0.170 4.304 4.470 0.005 0.000 0.220 271 S C 2.114 176.877 174.600 0.271 0.000 1.035 271 S CA 1.032 59.354 58.200 0.203 0.000 1.031 271 S CB -0.335 62.940 63.200 0.124 0.000 0.928 271 S HN 0.310 nan 8.310 nan 0.000 0.433 272 R N 0.934 121.558 120.500 0.208 0.000 2.112 272 R HA -0.102 4.242 4.340 0.005 0.000 0.242 272 R C 2.293 178.696 176.300 0.172 0.000 1.137 272 R CA 1.318 57.522 56.100 0.173 0.000 0.944 272 R CB -1.378 29.006 30.300 0.140 0.000 0.857 272 R HN 0.369 nan 8.270 nan 0.000 0.435 273 V N 1.427 121.477 119.914 0.227 0.000 2.407 273 V HA -0.213 3.910 4.120 0.005 0.000 0.248 273 V C 2.427 178.643 176.094 0.204 0.000 1.055 273 V CA 1.434 63.872 62.300 0.231 0.000 1.049 273 V CB -0.445 31.616 31.823 0.398 0.000 0.662 273 V HN 0.268 nan 8.190 nan 0.000 0.455 274 L N 0.269 121.639 121.223 0.244 0.000 2.362 274 L HA 0.076 4.419 4.340 0.005 0.000 0.219 274 L C 1.696 178.579 176.870 0.022 0.000 1.134 274 L CA 1.134 56.112 54.840 0.230 0.000 0.807 274 L CB -0.535 41.775 42.059 0.418 0.000 0.927 274 L HN 0.616 nan 8.230 nan 0.000 0.447 275 G N -1.401 107.391 108.800 -0.013 0.000 2.135 275 G HA2 -0.263 3.701 3.960 0.005 0.000 0.183 275 G HA3 -0.263 3.701 3.960 0.005 0.000 0.183 275 G C -0.348 174.358 174.900 -0.323 0.000 1.004 275 G CA -0.685 44.304 45.100 -0.184 0.000 0.677 275 G HN 0.234 nan 8.290 nan 0.000 0.512 276 Y N 1.063 121.406 120.300 0.071 0.000 2.575 276 Y HA 0.457 5.010 4.550 0.004 0.000 0.326 276 Y C 0.278 176.209 175.900 0.052 0.000 0.979 276 Y CA -1.628 56.507 58.100 0.058 0.000 1.286 276 Y CB 1.221 39.715 38.460 0.057 0.000 1.093 276 Y HN 0.128 nan 8.280 nan 0.000 0.501 277 D N 3.445 123.933 120.400 0.147 0.000 2.359 277 D HA 0.146 4.789 4.640 0.005 0.000 0.273 277 D C -0.688 175.678 176.300 0.109 0.000 1.362 277 D CA 0.685 54.749 54.000 0.106 0.000 1.010 277 D CB 0.246 41.088 40.800 0.070 0.000 1.090 277 D HN 0.192 nan 8.370 nan 0.000 0.521 278 V N 3.991 123.968 119.914 0.105 0.000 2.864 278 V HA 0.228 4.351 4.120 0.005 0.000 0.314 278 V C 0.601 176.732 176.094 0.062 0.000 1.073 278 V CA -0.705 61.643 62.300 0.080 0.000 0.956 278 V CB 1.960 33.829 31.823 0.076 0.000 1.023 278 V HN 0.333 nan 8.190 nan 0.000 0.435 279 Q N 0.733 120.561 119.800 0.047 0.000 2.385 279 Q HA 0.221 4.564 4.340 0.005 0.000 0.195 279 Q C 0.797 176.817 176.000 0.034 0.000 0.977 279 Q CA 0.758 56.584 55.803 0.039 0.000 0.856 279 Q CB 0.101 28.858 28.738 0.033 0.000 0.986 279 Q HN 0.752 nan 8.270 nan 0.000 0.558 280 Q N -0.614 119.202 119.800 0.026 0.000 2.230 280 Q HA 0.494 4.837 4.340 0.005 0.000 0.248 280 Q C 0.268 176.278 176.000 0.016 0.000 0.915 280 Q CA 0.125 55.940 55.803 0.020 0.000 0.900 280 Q CB 1.478 30.225 28.738 0.015 0.000 1.229 280 Q HN 0.344 nan 8.270 nan 0.000 0.439 281 A N 3.314 126.142 122.820 0.013 0.000 1.972 281 A HA -0.149 4.174 4.320 0.005 0.000 0.219 281 A C 1.891 179.471 177.584 -0.007 0.000 1.169 281 A CA 1.754 53.794 52.037 0.004 0.000 0.635 281 A CB -0.819 18.183 19.000 0.004 0.000 0.810 281 A HN 0.879 nan 8.150 nan 0.000 0.446 282 A N -0.485 122.332 122.820 -0.004 0.000 2.131 282 A HA -0.187 4.137 4.320 0.005 0.000 0.220 282 A C 1.971 179.548 177.584 -0.012 0.000 1.158 282 A CA 1.453 53.484 52.037 -0.009 0.000 0.665 282 A CB -0.476 18.521 19.000 -0.005 0.000 0.795 282 A HN 0.716 nan 8.150 nan 0.000 0.460 283 Q N -0.491 119.304 119.800 -0.008 0.000 2.378 283 Q HA 0.077 4.421 4.340 0.005 0.000 0.205 283 Q C 1.726 177.710 176.000 -0.026 0.000 0.954 283 Q CA 0.599 56.397 55.803 -0.008 0.000 0.901 283 Q CB -0.240 28.502 28.738 0.006 0.000 0.981 283 Q HN 0.688 nan 8.270 nan 0.000 0.483 284 L N 0.999 122.199 121.223 -0.038 0.000 2.083 284 L HA -0.196 4.147 4.340 0.005 0.000 0.209 284 L C 1.636 178.457 176.870 -0.082 0.000 1.083 284 L CA 0.982 55.779 54.840 -0.072 0.000 0.752 284 L CB -0.421 41.594 42.059 -0.074 0.000 0.899 284 L HN 0.219 nan 8.230 nan 0.000 0.433 285 D N 0.033 120.397 120.400 -0.060 0.000 2.350 285 D HA -0.120 4.523 4.640 0.005 0.000 0.216 285 D C 0.566 176.837 176.300 -0.049 0.000 0.968 285 D CA 0.950 54.916 54.000 -0.057 0.000 0.894 285 D CB 0.034 40.808 40.800 -0.044 0.000 0.909 285 D HN 0.431 nan 8.370 nan 0.000 0.520 286 D N 0.478 120.853 120.400 -0.042 0.000 2.463 286 D HA 0.079 4.722 4.640 0.005 0.000 0.224 286 D C -0.175 176.107 176.300 -0.030 0.000 1.174 286 D CA 0.020 54.003 54.000 -0.029 0.000 0.829 286 D CB 1.412 42.203 40.800 -0.015 0.000 0.993 286 D HN -0.053 nan 8.370 nan 0.000 0.497 287 V N 1.919 121.799 119.914 -0.058 0.000 2.349 287 V HA 0.206 4.329 4.120 0.005 0.000 0.284 287 V C -0.087 175.965 176.094 -0.071 0.000 1.014 287 V CA -0.782 61.478 62.300 -0.068 0.000 0.826 287 V CB 1.783 33.522 31.823 -0.140 0.000 1.009 287 V HN -0.043 nan 8.190 nan 0.000 0.431 288 L N 6.208 127.418 121.223 -0.021 0.000 2.361 288 L HA 0.457 4.800 4.340 0.005 0.000 0.278 288 L C -0.029 176.861 176.870 0.034 0.000 1.113 288 L CA 0.695 55.535 54.840 0.001 0.000 0.849 288 L CB 1.286 43.355 42.059 0.017 0.000 1.155 288 L HN 0.439 nan 8.230 nan 0.000 0.452 289 V N 2.340 122.286 119.914 0.053 0.000 2.735 289 V HA 0.604 4.727 4.120 0.005 0.000 0.310 289 V C -0.271 175.950 176.094 0.212 0.000 1.061 289 V CA -0.693 61.697 62.300 0.151 0.000 0.913 289 V CB 2.104 34.036 31.823 0.182 0.000 1.005 289 V HN 0.678 nan 8.190 nan 0.000 0.428 290 S N 2.058 117.861 115.700 0.172 0.000 2.502 290 S HA 0.772 5.245 4.470 0.005 0.000 0.304 290 S C 0.045 174.593 174.600 -0.087 0.000 1.097 290 S CA -0.172 58.084 58.200 0.094 0.000 1.045 290 S CB 1.390 64.615 63.200 0.041 0.000 1.019 290 S HN 1.259 nan 8.310 nan 0.000 0.481 291 A N 3.603 126.278 122.820 -0.242 0.000 2.531 291 A HA 0.283 4.607 4.320 0.005 0.000 0.236 291 A C 1.182 178.557 177.584 -0.348 0.000 1.062 291 A CA 0.083 51.749 52.037 -0.618 0.000 0.760 291 A CB 0.095 18.816 19.000 -0.466 0.000 0.995 291 A HN 0.993 nan 8.150 nan 0.000 0.501 292 R N 1.124 121.399 120.500 -0.375 0.000 2.073 292 R HA 0.152 4.495 4.340 0.005 0.000 0.229 292 R C 1.536 177.603 176.300 -0.387 0.000 1.120 292 R CA 2.197 58.095 56.100 -0.336 0.000 0.967 292 R CB -0.062 30.012 30.300 -0.377 0.000 0.862 292 R HN 1.508 nan 8.270 nan 0.000 0.436 293 G N -2.809 105.773 108.800 -0.363 0.000 2.367 293 G HA2 -0.243 3.720 3.960 0.005 0.000 0.181 293 G HA3 -0.243 3.720 3.960 0.005 0.000 0.181 293 G C 0.717 175.489 174.900 -0.213 0.000 1.000 293 G CA 0.116 45.052 45.100 -0.274 0.000 0.693 293 G HN 0.321 nan 8.290 nan 0.000 0.480 294 Y N 0.734 120.970 120.300 -0.106 0.000 2.081 294 Y HA -0.175 4.378 4.550 0.005 0.000 0.280 294 Y C 3.105 178.957 175.900 -0.080 0.000 1.163 294 Y CA 2.123 60.154 58.100 -0.114 0.000 1.135 294 Y CB -0.253 38.129 38.460 -0.129 0.000 0.970 294 Y HN 0.187 nan 8.280 nan 0.000 0.498 295 R N 0.481 121.045 120.500 0.106 0.000 2.097 295 R HA -0.254 4.089 4.340 0.005 0.000 0.236 295 R C 2.378 178.694 176.300 0.027 0.000 1.135 295 R CA 2.151 58.289 56.100 0.062 0.000 0.934 295 R CB -0.902 29.434 30.300 0.061 0.000 0.846 295 R HN 0.424 nan 8.270 nan 0.000 0.431 296 L N 0.973 122.196 121.223 -0.000 0.000 2.046 296 L HA -0.152 4.192 4.340 0.005 0.000 0.208 296 L C 2.263 179.123 176.870 -0.017 0.000 1.077 296 L CA 1.246 56.077 54.840 -0.015 0.000 0.747 296 L CB -0.186 41.851 42.059 -0.036 0.000 0.896 296 L HN 0.219 nan 8.230 nan 0.000 0.432 297 L N -0.172 121.038 121.223 -0.022 0.000 2.083 297 L HA -0.245 4.098 4.340 0.005 0.000 0.209 297 L C 2.655 179.525 176.870 0.000 0.000 1.083 297 L CA 1.675 56.503 54.840 -0.019 0.000 0.752 297 L CB -0.487 41.559 42.059 -0.022 0.000 0.899 297 L HN 0.355 nan 8.230 nan 0.000 0.433 298 K N -0.678 119.730 120.400 0.014 0.000 2.063 298 K HA -0.071 4.252 4.320 0.005 0.000 0.204 298 K C 2.068 178.675 176.600 0.011 0.000 1.039 298 K CA 1.339 57.633 56.287 0.012 0.000 0.957 298 K CB 0.078 32.586 32.500 0.013 0.000 0.764 298 K HN 0.082 nan 8.250 nan 0.000 0.447 299 T N 0.886 115.449 114.554 0.015 0.000 2.708 299 T HA -0.105 4.248 4.350 0.005 0.000 0.266 299 T C 1.819 176.524 174.700 0.008 0.000 1.037 299 T CA 1.613 63.722 62.100 0.015 0.000 1.146 299 T CB -0.003 68.878 68.868 0.021 0.000 0.865 299 T HN 0.006 nan 8.240 nan 0.000 0.435 300 V N 0.907 120.822 119.914 0.001 0.000 2.521 300 V HA 0.225 4.348 4.120 0.005 0.000 0.239 300 V C 2.726 178.815 176.094 -0.007 0.000 1.053 300 V CA 1.022 63.319 62.300 -0.004 0.000 1.073 300 V CB -1.000 30.817 31.823 -0.010 0.000 0.746 300 V HN 0.436 nan 8.190 nan 0.000 0.476 301 A N -0.488 122.325 122.820 -0.012 0.000 2.172 301 A HA -0.088 4.235 4.320 0.005 0.000 0.216 301 A C 1.272 178.852 177.584 -0.006 0.000 1.154 301 A CA 0.438 52.466 52.037 -0.014 0.000 0.701 301 A CB -0.289 18.697 19.000 -0.023 0.000 0.789 301 A HN 0.469 nan 8.150 nan 0.000 0.465 302 R N -1.773 118.727 120.500 -0.001 0.000 3.525 302 R HA -0.166 4.177 4.340 0.005 0.000 0.276 302 R C -0.649 175.654 176.300 0.005 0.000 1.116 302 R CA 0.872 56.974 56.100 0.004 0.000 0.745 302 R CB -2.829 27.474 30.300 0.004 0.000 1.185 302 R HN 0.603 nan 8.270 nan 0.000 0.454 303 I N 1.812 122.385 120.570 0.005 0.000 2.336 303 I HA 0.214 4.387 4.170 0.005 0.000 0.292 303 I C -1.704 174.419 176.117 0.011 0.000 0.991 303 I CA -2.327 58.979 61.300 0.009 0.000 1.227 303 I CB 1.393 39.397 38.000 0.007 0.000 1.366 303 I HN -0.284 nan 8.210 nan 0.000 0.466 304 P HA -0.103 nan 4.420 nan 0.000 0.261 304 P C 0.631 177.935 177.300 0.007 0.000 1.173 304 P CA -0.014 63.098 63.100 0.019 0.000 0.760 304 P CB 0.564 32.285 31.700 0.034 0.000 0.783 305 L N 4.255 125.464 121.223 -0.024 0.000 2.081 305 L HA -0.258 4.085 4.340 0.005 0.000 0.212 305 L C 2.206 179.016 176.870 -0.100 0.000 1.080 305 L CA 2.434 57.192 54.840 -0.136 0.000 0.754 305 L CB -1.185 40.786 42.059 -0.147 0.000 0.893 305 L HN 0.441 nan 8.230 nan 0.000 0.433 306 S N -0.703 115.063 115.700 0.110 0.000 2.359 306 S HA -0.230 4.243 4.470 0.005 0.000 0.224 306 S C 1.958 176.711 174.600 0.254 0.000 1.035 306 S CA 1.869 60.228 58.200 0.266 0.000 1.018 306 S CB -1.023 62.270 63.200 0.156 0.000 0.876 306 S HN 0.511 nan 8.310 nan 0.000 0.448 307 I N 2.083 122.733 120.570 0.134 0.000 3.111 307 I HA 0.082 4.255 4.170 0.005 0.000 0.272 307 I C 2.641 178.827 176.117 0.114 0.000 1.268 307 I CA 0.524 61.896 61.300 0.119 0.000 1.467 307 I CB -0.816 37.230 38.000 0.076 0.000 1.087 307 I HN 0.459 nan 8.210 nan 0.000 0.467 308 G N 0.823 109.663 108.800 0.066 0.000 2.404 308 G HA2 -0.252 3.711 3.960 0.005 0.000 0.215 308 G HA3 -0.252 3.711 3.960 0.005 0.000 0.215 308 G C 1.415 176.410 174.900 0.159 0.000 1.174 308 G CA 0.573 45.710 45.100 0.061 0.000 0.780 308 G HN 0.311 nan 8.290 nan 0.000 0.537 309 Y N 1.205 121.684 120.300 0.298 0.000 2.193 309 Y HA -0.168 4.385 4.550 0.005 0.000 0.285 309 Y C 2.755 178.749 175.900 0.158 0.000 1.166 309 Y CA 1.538 59.811 58.100 0.289 0.000 1.181 309 Y CB -0.462 38.101 38.460 0.172 0.000 0.976 309 Y HN 0.258 nan 8.280 nan 0.000 0.520 310 N N -0.295 118.573 118.700 0.281 0.000 2.166 310 N HA -0.144 4.599 4.740 0.005 0.000 0.186 310 N C 1.635 177.236 175.510 0.151 0.000 1.019 310 N CA 1.268 54.423 53.050 0.176 0.000 0.856 310 N CB -0.196 38.375 38.487 0.140 0.000 0.993 310 N HN 0.123 nan 8.380 nan 0.000 0.426 311 V N 0.694 120.701 119.914 0.155 0.000 2.591 311 V HA -0.098 4.025 4.120 0.005 0.000 0.249 311 V C 2.151 178.366 176.094 0.202 0.000 1.053 311 V CA 1.002 63.418 62.300 0.194 0.000 1.068 311 V CB -0.101 31.786 31.823 0.106 0.000 0.689 311 V HN 0.125 nan 8.190 nan 0.000 0.462 312 V N -0.252 119.711 119.914 0.081 0.000 2.488 312 V HA -0.144 3.979 4.120 0.005 0.000 0.246 312 V C 2.532 178.659 176.094 0.055 0.000 1.046 312 V CA 1.606 63.904 62.300 -0.004 0.000 1.053 312 V CB -0.692 31.016 31.823 -0.190 0.000 0.679 312 V HN 0.391 nan 8.190 nan 0.000 0.458 313 R N -0.500 120.054 120.500 0.091 0.000 2.127 313 R HA -0.158 4.185 4.340 0.005 0.000 0.238 313 R C 2.239 178.531 176.300 -0.014 0.000 1.134 313 R CA 1.978 58.111 56.100 0.056 0.000 0.975 313 R CB -0.248 30.094 30.300 0.069 0.000 0.865 313 R HN 0.533 nan 8.270 nan 0.000 0.447 314 M N -1.595 117.976 119.600 -0.048 0.000 2.299 314 M HA 0.039 4.522 4.480 0.005 0.000 0.264 314 M C 0.646 176.709 176.300 -0.395 0.000 1.095 314 M CA 1.487 56.628 55.300 -0.265 0.000 1.165 314 M CB 0.314 32.655 32.600 -0.431 0.000 1.349 314 M HN 0.061 nan 8.290 nan 0.000 0.446 315 F N 0.271 120.204 119.950 -0.029 0.000 2.746 315 F HA 0.206 4.736 4.527 0.005 0.000 0.297 315 F C 1.170 176.940 175.800 -0.051 0.000 1.113 315 F CA 0.095 58.071 58.000 -0.039 0.000 1.367 315 F CB 0.104 39.076 39.000 -0.047 0.000 1.111 315 F HN 0.062 nan 8.300 nan 0.000 0.590 316 K N -0.662 119.787 120.400 0.081 0.000 5.191 316 K HA -0.254 4.069 4.320 0.005 0.000 0.418 316 K C 0.582 177.168 176.600 -0.024 0.000 0.479 316 K CA 2.021 58.317 56.287 0.016 0.000 1.786 316 K CB -1.835 30.673 32.500 0.013 0.000 1.038 316 K HN 0.476 nan 8.250 nan 0.000 0.609 317 T N -2.731 111.823 114.554 0.001 0.000 2.896 317 T HA 0.580 4.933 4.350 0.005 0.000 0.297 317 T C 0.688 175.348 174.700 -0.066 0.000 1.108 317 T CA -0.498 61.570 62.100 -0.053 0.000 1.004 317 T CB 1.898 70.749 68.868 -0.028 0.000 1.159 317 T HN 0.105 nan 8.240 nan 0.000 0.499 318 L N 1.329 122.487 121.223 -0.109 0.000 2.083 318 L HA 0.073 4.417 4.340 0.005 0.000 0.209 318 L C 2.078 178.901 176.870 -0.079 0.000 1.083 318 L CA 2.492 57.266 54.840 -0.111 0.000 0.752 318 L CB -1.095 40.897 42.059 -0.112 0.000 0.899 318 L HN 0.992 nan 8.230 nan 0.000 0.433 319 D N -1.610 118.761 120.400 -0.048 0.000 2.133 319 D HA -0.241 4.402 4.640 0.005 0.000 0.195 319 D C 1.990 178.276 176.300 -0.023 0.000 0.997 319 D CA 1.311 55.295 54.000 -0.027 0.000 0.840 319 D CB 0.104 40.900 40.800 -0.007 0.000 0.947 319 D HN 0.385 nan 8.370 nan 0.000 0.452 320 Q N -0.062 119.737 119.800 -0.002 0.000 2.062 320 Q HA -0.004 4.340 4.340 0.005 0.000 0.196 320 Q C 2.639 178.600 176.000 -0.065 0.000 0.967 320 Q CA 0.644 56.473 55.803 0.042 0.000 0.832 320 Q CB -0.415 28.417 28.738 0.156 0.000 0.899 320 Q HN 0.492 nan 8.270 nan 0.000 0.442 321 I N 1.464 121.927 120.570 -0.178 0.000 2.300 321 I HA -0.325 3.849 4.170 0.005 0.000 0.252 321 I C 2.299 178.215 176.117 -0.335 0.000 1.119 321 I CA 1.643 62.663 61.300 -0.467 0.000 1.384 321 I CB -0.467 37.331 38.000 -0.338 0.000 1.062 321 I HN 0.168 nan 8.210 nan 0.000 0.426 322 S N 0.353 115.944 115.700 -0.182 0.000 2.428 322 S HA -0.093 4.381 4.470 0.005 0.000 0.230 322 S C 1.827 176.366 174.600 -0.101 0.000 1.014 322 S CA 0.513 58.637 58.200 -0.126 0.000 0.957 322 S CB -0.222 62.930 63.200 -0.079 0.000 0.784 322 S HN 0.443 nan 8.310 nan 0.000 0.499 323 K N 1.477 121.826 120.400 -0.084 0.000 2.361 323 K HA 0.373 4.696 4.320 0.005 0.000 0.196 323 K C 0.914 177.487 176.600 -0.045 0.000 1.039 323 K CA 0.390 56.651 56.287 -0.043 0.000 1.001 323 K CB -0.117 32.379 32.500 -0.006 0.000 0.795 323 K HN 0.473 nan 8.250 nan 0.000 0.495 324 A N 1.788 124.541 122.820 -0.111 0.000 2.466 324 A HA 0.160 4.483 4.320 0.005 0.000 0.238 324 A C 0.445 177.984 177.584 -0.076 0.000 1.074 324 A CA -0.142 51.838 52.037 -0.094 0.000 0.774 324 A CB 0.231 18.991 19.000 -0.401 0.000 1.015 324 A HN 0.280 nan 8.150 nan 0.000 0.498 325 S N 0.539 116.231 115.700 -0.013 0.000 2.722 325 S HA 0.458 4.931 4.470 0.005 0.000 0.292 325 S C 1.038 175.631 174.600 -0.012 0.000 1.135 325 S CA -0.174 58.017 58.200 -0.015 0.000 1.003 325 S CB 0.982 64.186 63.200 0.006 0.000 1.067 325 S HN 0.748 nan 8.310 nan 0.000 0.546 326 V N 1.396 121.301 119.914 -0.014 0.000 2.250 326 V HA -0.216 3.907 4.120 0.005 0.000 0.250 326 V C 2.638 178.742 176.094 0.016 0.000 1.060 326 V CA 2.544 64.840 62.300 -0.007 0.000 1.030 326 V CB -1.455 30.363 31.823 -0.007 0.000 0.643 326 V HN 0.907 nan 8.190 nan 0.000 0.445 327 E N 0.317 120.531 120.200 0.022 0.000 2.130 327 E HA -0.208 4.145 4.350 0.005 0.000 0.196 327 E C 1.840 178.477 176.600 0.061 0.000 0.998 327 E CA 1.577 57.997 56.400 0.034 0.000 0.806 327 E CB -0.413 29.303 29.700 0.027 0.000 0.738 327 E HN 0.691 nan 8.360 nan 0.000 0.459 328 D N -0.081 120.371 120.400 0.086 0.000 2.084 328 D HA -0.103 4.540 4.640 0.005 0.000 0.196 328 D C 1.990 178.441 176.300 0.251 0.000 0.985 328 D CA 0.757 54.860 54.000 0.171 0.000 0.826 328 D CB -0.392 40.546 40.800 0.230 0.000 0.978 328 D HN 0.163 nan 8.370 nan 0.000 0.456 329 L N 0.428 121.750 121.223 0.165 0.000 2.079 329 L HA -0.142 4.202 4.340 0.005 0.000 0.210 329 L C 2.305 179.252 176.870 0.128 0.000 1.081 329 L CA 1.034 55.957 54.840 0.137 0.000 0.752 329 L CB -0.378 41.668 42.059 -0.022 0.000 0.896 329 L HN -0.016 nan 8.230 nan 0.000 0.433 330 K N 0.574 121.024 120.400 0.083 0.000 2.442 330 K HA -0.131 4.192 4.320 0.005 0.000 0.198 330 K C 1.541 178.180 176.600 0.065 0.000 1.044 330 K CA 0.827 57.151 56.287 0.061 0.000 0.948 330 K CB 0.133 32.657 32.500 0.040 0.000 0.762 330 K HN 0.285 nan 8.250 nan 0.000 0.472 331 K N 0.291 120.741 120.400 0.084 0.000 2.487 331 K HA 0.054 4.378 4.320 0.005 0.000 0.192 331 K C -0.240 176.393 176.600 0.055 0.000 1.027 331 K CA 0.036 56.357 56.287 0.056 0.000 1.054 331 K CB 0.639 33.163 32.500 0.040 0.000 0.824 331 K HN -0.095 nan 8.250 nan 0.000 0.510 332 V N 1.986 121.954 119.914 0.091 0.000 2.481 332 V HA 0.067 4.191 4.120 0.005 0.000 0.286 332 V C 0.214 176.349 176.094 0.069 0.000 1.042 332 V CA -0.982 61.373 62.300 0.091 0.000 0.928 332 V CB 1.448 33.367 31.823 0.159 0.000 0.986 332 V HN 0.204 nan 8.190 nan 0.000 0.462 333 E N 3.168 123.403 120.200 0.057 0.000 2.406 333 E HA 0.328 4.681 4.350 0.005 0.000 0.258 333 E C 1.078 177.713 176.600 0.058 0.000 1.043 333 E CA 0.932 57.361 56.400 0.050 0.000 0.929 333 E CB 0.064 29.790 29.700 0.044 0.000 0.969 333 E HN 1.057 nan 8.360 nan 0.000 0.462 334 G N 4.083 112.912 108.800 0.049 0.000 2.179 334 G HA2 -0.205 3.758 3.960 0.005 0.000 0.220 334 G HA3 -0.205 3.758 3.960 0.005 0.000 0.220 334 G C -0.214 174.713 174.900 0.045 0.000 0.990 334 G CA -0.041 45.088 45.100 0.048 0.000 0.646 334 G HN 0.496 nan 8.290 nan 0.000 0.517 335 I N 1.908 122.505 120.570 0.046 0.000 2.382 335 I HA 0.664 4.837 4.170 0.005 0.000 0.286 335 I C 0.871 177.007 176.117 0.032 0.000 1.002 335 I CA -0.143 61.180 61.300 0.039 0.000 1.135 335 I CB 1.496 39.526 38.000 0.050 0.000 1.288 335 I HN 0.227 nan 8.210 nan 0.000 0.448 336 G N 3.346 112.160 108.800 0.023 0.000 2.583 336 G HA2 0.258 4.222 3.960 0.005 0.000 0.312 336 G HA3 0.258 4.222 3.960 0.005 0.000 0.312 336 G C 0.610 175.518 174.900 0.014 0.000 1.275 336 G CA -0.211 44.900 45.100 0.019 0.000 1.022 336 G HN 0.483 nan 8.290 nan 0.000 0.501 337 E N -0.361 119.845 120.200 0.011 0.000 2.130 337 E HA -0.173 4.180 4.350 0.005 0.000 0.196 337 E C 2.170 178.772 176.600 0.003 0.000 0.998 337 E CA 1.276 57.679 56.400 0.006 0.000 0.806 337 E CB -0.028 29.675 29.700 0.005 0.000 0.738 337 E HN 0.558 nan 8.360 nan 0.000 0.459 338 K N 0.040 120.443 120.400 0.004 0.000 1.973 338 K HA -0.090 4.234 4.320 0.005 0.000 0.212 338 K C 2.290 178.889 176.600 -0.001 0.000 1.047 338 K CA 1.235 57.523 56.287 0.001 0.000 0.937 338 K CB -0.007 32.495 32.500 0.004 0.000 0.721 338 K HN -0.044 nan 8.250 nan 0.000 0.440 339 R N 0.053 120.554 120.500 0.003 0.000 2.120 339 R HA -0.098 4.245 4.340 0.005 0.000 0.234 339 R C 2.289 178.585 176.300 -0.008 0.000 1.123 339 R CA 1.053 57.153 56.100 0.000 0.000 0.975 339 R CB -0.365 29.940 30.300 0.008 0.000 0.866 339 R HN 0.285 nan 8.270 nan 0.000 0.446 340 A N 1.250 124.067 122.820 -0.005 0.000 1.877 340 A HA -0.192 4.131 4.320 0.005 0.000 0.216 340 A C 2.175 179.744 177.584 -0.026 0.000 1.186 340 A CA 1.367 53.396 52.037 -0.014 0.000 0.620 340 A CB -0.307 18.692 19.000 -0.001 0.000 0.822 340 A HN 0.088 nan 8.150 nan 0.000 0.443 341 R N -0.265 120.224 120.500 -0.018 0.000 2.115 341 R HA 0.080 4.423 4.340 0.005 0.000 0.230 341 R C 2.328 178.613 176.300 -0.025 0.000 1.111 341 R CA 1.343 57.430 56.100 -0.022 0.000 0.976 341 R CB -0.907 29.384 30.300 -0.015 0.000 0.870 341 R HN 0.512 nan 8.270 nan 0.000 0.445 342 A N 0.597 123.405 122.820 -0.021 0.000 1.865 342 A HA -0.169 4.154 4.320 0.005 0.000 0.217 342 A C 2.165 179.730 177.584 -0.032 0.000 1.191 342 A CA 1.654 53.679 52.037 -0.021 0.000 0.623 342 A CB -0.675 18.317 19.000 -0.014 0.000 0.826 342 A HN 0.243 nan 8.150 nan 0.000 0.444 343 I N -0.816 119.728 120.570 -0.042 0.000 2.127 343 I HA -0.246 3.927 4.170 0.005 0.000 0.241 343 I C 2.878 178.952 176.117 -0.072 0.000 1.075 343 I CA 1.607 62.868 61.300 -0.064 0.000 1.334 343 I CB -0.490 37.456 38.000 -0.090 0.000 1.040 343 I HN 0.449 nan 8.210 nan 0.000 0.405 344 S N 0.583 116.240 115.700 -0.072 0.000 2.365 344 S HA -0.272 4.201 4.470 0.005 0.000 0.221 344 S C 1.956 176.525 174.600 -0.052 0.000 1.037 344 S CA 2.053 60.211 58.200 -0.070 0.000 1.060 344 S CB -0.328 62.837 63.200 -0.060 0.000 0.974 344 S HN 0.412 nan 8.310 nan 0.000 0.427 345 E N 0.615 120.791 120.200 -0.040 0.000 2.038 345 E HA -0.152 4.201 4.350 0.005 0.000 0.195 345 E C 2.524 179.109 176.600 -0.025 0.000 1.000 345 E CA 1.660 58.041 56.400 -0.031 0.000 0.803 345 E CB -0.310 29.376 29.700 -0.024 0.000 0.750 345 E HN 0.778 nan 8.360 nan 0.000 0.448 346 S N 1.023 116.708 115.700 -0.025 0.000 2.374 346 S HA -0.210 4.263 4.470 0.005 0.000 0.227 346 S C 2.094 176.681 174.600 -0.021 0.000 1.037 346 S CA 1.198 59.386 58.200 -0.020 0.000 1.024 346 S CB -0.667 62.520 63.200 -0.022 0.000 0.861 346 S HN 0.204 nan 8.310 nan 0.000 0.456 347 I N 2.754 123.304 120.570 -0.034 0.000 2.202 347 I HA -0.170 4.003 4.170 0.005 0.000 0.242 347 I C 3.083 179.188 176.117 -0.020 0.000 1.091 347 I CA 1.487 62.766 61.300 -0.035 0.000 1.368 347 I CB -0.736 37.229 38.000 -0.058 0.000 1.058 347 I HN 0.554 nan 8.210 nan 0.000 0.410 348 S N -0.400 115.286 115.700 -0.022 0.000 2.383 348 S HA -0.190 4.283 4.470 0.005 0.000 0.227 348 S C 2.159 176.775 174.600 0.026 0.000 1.026 348 S CA 1.444 59.639 58.200 -0.009 0.000 0.981 348 S CB -0.520 62.661 63.200 -0.031 0.000 0.818 348 S HN 0.406 nan 8.310 nan 0.000 0.472 349 S N 1.251 116.962 115.700 0.018 0.000 2.368 349 S HA 0.064 4.537 4.470 0.005 0.000 0.225 349 S C 1.835 176.463 174.600 0.046 0.000 1.030 349 S CA 1.106 59.332 58.200 0.043 0.000 0.999 349 S CB -0.651 62.561 63.200 0.020 0.000 0.844 349 S HN 0.588 nan 8.310 nan 0.000 0.459 350 L N 0.764 121.999 121.223 0.019 0.000 2.046 350 L HA -0.076 4.267 4.340 0.005 0.000 0.208 350 L C 2.666 179.543 176.870 0.012 0.000 1.077 350 L CA 1.356 56.201 54.840 0.007 0.000 0.747 350 L CB -0.338 41.718 42.059 -0.006 0.000 0.896 350 L HN 0.321 nan 8.230 nan 0.000 0.432 351 K N -1.214 119.200 120.400 0.024 0.000 2.097 351 K HA -0.218 4.105 4.320 0.005 0.000 0.205 351 K C 1.982 178.618 176.600 0.061 0.000 1.050 351 K CA 1.195 57.499 56.287 0.030 0.000 0.938 351 K CB -0.207 32.309 32.500 0.027 0.000 0.718 351 K HN 0.267 nan 8.250 nan 0.000 0.442 352 H N 0.819 119.877 119.070 -0.020 0.000 2.529 352 H HA 0.080 4.639 4.556 0.005 0.000 0.277 352 H C 1.655 176.973 175.328 -0.017 0.000 0.999 352 H CA 1.137 57.174 56.048 -0.018 0.000 1.256 352 H CB 0.338 30.090 29.762 -0.017 0.000 1.402 352 H HN 0.044 nan 8.280 nan 0.000 0.566 353 R N -0.812 119.662 120.500 -0.044 0.000 2.142 353 R HA 0.090 4.433 4.340 0.005 0.000 0.204 353 R C 1.674 177.928 176.300 -0.077 0.000 1.059 353 R CA 0.453 56.500 56.100 -0.087 0.000 1.055 353 R CB 0.375 30.657 30.300 -0.031 0.000 0.976 353 R HN 0.065 nan 8.270 nan 0.000 0.483 354 K N 0.318 120.690 120.400 -0.047 0.000 2.211 354 K HA 0.054 4.377 4.320 0.005 0.000 0.201 354 K C 1.305 177.879 176.600 -0.045 0.000 1.052 354 K CA 0.967 57.228 56.287 -0.043 0.000 0.973 354 K CB 0.217 32.697 32.500 -0.032 0.000 0.766 354 K HN 0.262 nan 8.250 nan 0.000 0.466 355 T N 0.000 114.530 114.554 -0.040 0.000 3.816 355 T HA 0.000 4.353 4.350 0.005 0.000 0.228 355 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 355 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 355 T HN 0.000 nan 8.240 nan 0.000 0.658