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 2fen_1_H DATA FIRST_RESID 2 DATA SEQUENCE SLSPFEHPFL SGLFGDSEII ELFSAKADID AMIRFETALA QAEAEASIFA DATA SEQUENCE DDEAEAIVSG LSEFAADMSA LRHGVAKDGV VVPELIRQMR AAVAGQAADK DATA SEQUENCE VHFGATSQDV IDTSLMLRLK MAAEIIATRL GHLIDTLGDL ASRDGHKPLT DATA SEQUENCE GYTRMQAAIG ITVADRAAGW IAPLERHLLR LETFAQNGFA LQFGGAAGTL DATA SEQUENCE EKLGDNAGAV RADLAKRLGL ADRPQWHNQR DGIAEFANLL SLVTGTLGKF DATA SEQUENCE GQDIALMAEI GSEIRLSXXX XXXXXXXXXN PVNAETLVTL ARFNAVQISA DATA SEQUENCE LHQSLVQEQE RSGAGWMLEW LTLPQMVTAT GTSLLVAERL AAQIDRLGA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.014 0.000 1.055 2 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 2 S CB 0.000 63.127 63.200 -0.122 0.000 0.593 3 L N 0.580 121.798 121.223 -0.008 0.000 2.072 3 L HA 0.160 4.500 4.340 -0.000 0.000 0.205 3 L C 1.452 178.292 176.870 -0.049 0.000 1.079 3 L CA 1.192 56.023 54.840 -0.016 0.000 0.752 3 L CB -0.411 41.641 42.059 -0.011 0.000 0.906 3 L HN 0.740 nan 8.230 nan 0.000 0.436 4 S N -0.995 114.676 115.700 -0.048 0.000 2.508 4 S HA 0.265 4.735 4.470 -0.000 0.000 0.284 4 S C -1.695 172.801 174.600 -0.174 0.000 1.192 4 S CA -1.505 56.609 58.200 -0.142 0.000 1.070 4 S CB 1.528 64.710 63.200 -0.030 0.000 1.004 4 S HN -0.135 nan 8.310 nan 0.000 0.493 5 P HA -0.035 nan 4.420 nan 0.000 0.221 5 P C 0.707 177.888 177.300 -0.199 0.000 1.145 5 P CA 1.096 63.931 63.100 -0.442 0.000 0.795 5 P CB -0.003 31.144 31.700 -0.921 0.000 0.775 6 F N 0.267 120.153 119.950 -0.107 0.000 2.161 6 F HA -0.162 4.365 4.527 0.000 0.000 0.300 6 F C 1.731 177.552 175.800 0.034 0.000 1.089 6 F CA 1.086 59.085 58.000 -0.001 0.000 1.282 6 F CB -0.572 38.401 39.000 -0.046 0.000 1.010 6 F HN 0.026 nan 8.300 nan 0.000 0.485 7 E N -1.905 118.406 120.200 0.186 0.000 2.501 7 E HA 0.007 4.357 4.350 -0.000 0.000 0.201 7 E C 0.181 176.811 176.600 0.050 0.000 1.016 7 E CA -0.167 56.297 56.400 0.107 0.000 0.920 7 E CB 0.007 29.750 29.700 0.071 0.000 1.023 7 E HN 0.267 nan 8.360 nan 0.000 0.474 8 H N 1.889 120.922 119.070 -0.060 0.000 2.767 8 H HA 0.048 4.604 4.556 -0.000 0.000 0.316 8 H C -1.705 173.525 175.328 -0.162 0.000 1.059 8 H CA -1.757 54.190 56.048 -0.168 0.000 1.461 8 H CB 1.305 30.919 29.762 -0.247 0.000 1.475 8 H HN -0.120 nan 8.280 nan 0.000 0.531 9 P HA -0.216 nan 4.420 nan 0.000 0.218 9 P C 0.768 178.102 177.300 0.056 0.000 1.150 9 P CA 1.694 64.706 63.100 -0.147 0.000 0.841 9 P CB -0.044 31.515 31.700 -0.235 0.000 0.784 10 F N -3.598 116.491 119.950 0.232 0.000 2.592 10 F HA 0.287 4.814 4.527 -0.000 0.000 0.280 10 F C 1.665 177.570 175.800 0.176 0.000 1.083 10 F CA 0.086 58.199 58.000 0.189 0.000 1.365 10 F CB -1.376 37.706 39.000 0.137 0.000 1.100 10 F HN -0.316 nan 8.300 nan 0.000 0.633 11 L N 1.454 122.860 121.223 0.304 0.000 2.551 11 L HA 0.016 4.356 4.340 -0.000 0.000 0.228 11 L C 2.000 179.005 176.870 0.225 0.000 1.153 11 L CA 0.952 55.908 54.840 0.194 0.000 0.851 11 L CB -0.727 41.245 42.059 -0.145 0.000 0.959 11 L HN 0.429 nan 8.230 nan 0.000 0.451 12 S N -0.994 114.826 115.700 0.200 0.000 2.650 12 S HA 0.024 4.494 4.470 -0.000 0.000 0.219 12 S C 1.707 176.389 174.600 0.137 0.000 0.960 12 S CA 0.329 58.641 58.200 0.186 0.000 0.925 12 S CB -0.046 63.245 63.200 0.153 0.000 0.775 12 S HN 0.384 nan 8.310 nan 0.000 0.525 13 G N 0.638 109.514 108.800 0.126 0.000 2.813 13 G HA2 0.235 4.195 3.960 -0.000 0.000 0.209 13 G HA3 0.235 4.195 3.960 -0.000 0.000 0.209 13 G C 0.984 175.892 174.900 0.012 0.000 1.150 13 G CA 0.466 45.610 45.100 0.074 0.000 0.785 13 G HN 0.484 nan 8.290 nan 0.000 0.535 14 L N -1.828 119.382 121.223 -0.022 0.000 2.614 14 L HA 0.536 4.876 4.340 -0.000 0.000 0.185 14 L C 1.723 178.445 176.870 -0.247 0.000 1.098 14 L CA 0.732 55.443 54.840 -0.215 0.000 0.852 14 L CB -0.328 41.477 42.059 -0.424 0.000 1.213 14 L HN 0.084 nan 8.230 nan 0.000 0.491 15 F N 0.843 120.813 119.950 0.033 0.000 2.811 15 F HA 0.343 4.870 4.527 -0.000 0.000 0.301 15 F C 1.558 177.492 175.800 0.224 0.000 1.151 15 F CA 0.158 58.218 58.000 0.100 0.000 1.412 15 F CB -0.629 38.327 39.000 -0.073 0.000 1.113 15 F HN 0.167 nan 8.300 nan 0.000 0.579 16 G N 0.087 109.039 108.800 0.254 0.000 2.483 16 G HA2 0.264 4.224 3.960 -0.000 0.000 0.248 16 G HA3 0.264 4.224 3.960 -0.000 0.000 0.248 16 G C -0.990 173.991 174.900 0.135 0.000 1.248 16 G CA 0.006 45.226 45.100 0.201 0.000 0.838 16 G HN 0.108 nan 8.290 nan 0.000 0.566 17 D N 0.188 120.649 120.400 0.103 0.000 2.584 17 D HA 0.069 4.709 4.640 -0.000 0.000 0.238 17 D C 1.343 177.671 176.300 0.046 0.000 1.302 17 D CA -0.208 53.824 54.000 0.053 0.000 0.884 17 D CB 0.347 41.159 40.800 0.020 0.000 1.456 17 D HN 0.267 nan 8.370 nan 0.000 0.528 18 S N 1.081 116.809 115.700 0.046 0.000 2.507 18 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 18 S C 1.479 176.097 174.600 0.031 0.000 0.988 18 S CA 0.479 58.704 58.200 0.041 0.000 0.944 18 S CB 0.280 63.501 63.200 0.035 0.000 0.762 18 S HN 0.506 nan 8.310 nan 0.000 0.526 19 E N 0.562 120.776 120.200 0.023 0.000 2.076 19 E HA 0.006 4.356 4.350 -0.000 0.000 0.190 19 E C 1.580 178.191 176.600 0.019 0.000 0.979 19 E CA 0.770 57.178 56.400 0.013 0.000 0.807 19 E CB 0.037 29.741 29.700 0.006 0.000 0.761 19 E HN 0.421 nan 8.360 nan 0.000 0.454 20 I N 0.976 121.568 120.570 0.037 0.000 2.500 20 I HA -0.139 4.031 4.170 -0.000 0.000 0.252 20 I C 2.199 178.404 176.117 0.147 0.000 1.142 20 I CA 0.813 62.157 61.300 0.074 0.000 1.451 20 I CB -0.499 37.539 38.000 0.065 0.000 1.093 20 I HN 0.195 nan 8.210 nan 0.000 0.430 21 I N 1.223 121.861 120.570 0.112 0.000 2.252 21 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 21 I C 2.422 178.626 176.117 0.145 0.000 1.102 21 I CA 1.150 62.541 61.300 0.151 0.000 1.385 21 I CB -0.245 37.809 38.000 0.089 0.000 1.064 21 I HN 0.288 nan 8.210 nan 0.000 0.414 22 E N 0.791 121.031 120.200 0.066 0.000 2.333 22 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 22 E C 1.648 178.236 176.600 -0.021 0.000 1.007 22 E CA 0.991 57.407 56.400 0.026 0.000 0.845 22 E CB -0.216 29.486 29.700 0.004 0.000 0.766 22 E HN 0.334 nan 8.360 nan 0.000 0.507 23 L N -0.242 120.938 121.223 -0.071 0.000 2.612 23 L HA 0.149 4.489 4.340 -0.000 0.000 0.230 23 L C 0.339 176.879 176.870 -0.550 0.000 1.140 23 L CA 0.861 55.527 54.840 -0.291 0.000 0.896 23 L CB -0.031 41.804 42.059 -0.372 0.000 1.065 23 L HN 0.155 nan 8.230 nan 0.000 0.447 24 F N -2.495 117.448 119.950 -0.011 0.000 2.838 24 F HA 0.236 4.763 4.527 0.000 0.000 0.329 24 F C 1.301 177.086 175.800 -0.025 0.000 1.116 24 F CA -0.646 57.345 58.000 -0.015 0.000 1.155 24 F CB -0.073 38.924 39.000 -0.006 0.000 1.106 24 F HN -0.088 nan 8.300 nan 0.000 0.538 25 S N 0.716 116.472 115.700 0.095 0.000 2.572 25 S HA 0.390 4.860 4.470 -0.000 0.000 0.279 25 S C 1.568 176.177 174.600 0.015 0.000 1.341 25 S CA -0.022 58.205 58.200 0.046 0.000 1.043 25 S CB 1.604 64.814 63.200 0.018 0.000 0.887 25 S HN 0.276 nan 8.310 nan 0.000 0.516 26 A N 2.909 125.730 122.820 0.002 0.000 1.986 26 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 26 A C 2.233 179.804 177.584 -0.022 0.000 1.171 26 A CA 1.610 53.635 52.037 -0.019 0.000 0.640 26 A CB -0.764 18.220 19.000 -0.026 0.000 0.811 26 A HN 0.842 nan 8.150 nan 0.000 0.451 27 K N -0.223 120.165 120.400 -0.020 0.000 2.057 27 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 27 K C 2.189 178.775 176.600 -0.024 0.000 1.049 27 K CA 1.448 57.721 56.287 -0.022 0.000 0.931 27 K CB -0.434 32.052 32.500 -0.023 0.000 0.714 27 K HN 0.434 nan 8.250 nan 0.000 0.440 28 A N 1.139 123.939 122.820 -0.033 0.000 1.929 28 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 28 A C 1.929 179.482 177.584 -0.051 0.000 1.176 28 A CA 1.781 53.786 52.037 -0.053 0.000 0.628 28 A CB -0.494 18.452 19.000 -0.090 0.000 0.816 28 A HN 0.365 nan 8.150 nan 0.000 0.444 29 D N 0.230 120.602 120.400 -0.047 0.000 2.104 29 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 29 D C 1.739 178.028 176.300 -0.020 0.000 0.994 29 D CA 1.420 55.394 54.000 -0.043 0.000 0.830 29 D CB -0.252 40.517 40.800 -0.052 0.000 0.959 29 D HN 0.456 nan 8.370 nan 0.000 0.452 30 I N 0.495 121.061 120.570 -0.007 0.000 2.179 30 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 30 I C 1.895 178.043 176.117 0.052 0.000 1.088 30 I CA 1.117 62.434 61.300 0.028 0.000 1.357 30 I CB -0.169 37.847 38.000 0.027 0.000 1.051 30 I HN -0.049 nan 8.210 nan 0.000 0.409 31 D N 0.962 121.380 120.400 0.030 0.000 2.123 31 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 31 D C 2.213 178.538 176.300 0.041 0.000 0.992 31 D CA 1.623 55.644 54.000 0.035 0.000 0.833 31 D CB -0.199 40.606 40.800 0.008 0.000 0.954 31 D HN 0.369 nan 8.370 nan 0.000 0.455 32 A N 0.124 122.959 122.820 0.025 0.000 1.930 32 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 32 A C 2.224 179.860 177.584 0.087 0.000 1.175 32 A CA 1.024 53.085 52.037 0.040 0.000 0.627 32 A CB -0.439 18.567 19.000 0.010 0.000 0.815 32 A HN 0.155 nan 8.150 nan 0.000 0.443 33 M N -0.711 118.933 119.600 0.072 0.000 2.229 33 M HA -0.031 4.449 4.480 -0.000 0.000 0.264 33 M C 1.968 178.361 176.300 0.155 0.000 1.063 33 M CA 1.234 56.591 55.300 0.095 0.000 1.114 33 M CB -0.392 32.228 32.600 0.033 0.000 1.387 33 M HN 0.392 nan 8.290 nan 0.000 0.420 34 I N -0.347 120.299 120.570 0.128 0.000 2.252 34 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 34 I C 2.466 178.647 176.117 0.107 0.000 1.102 34 I CA 1.262 62.633 61.300 0.120 0.000 1.385 34 I CB -0.442 37.642 38.000 0.141 0.000 1.064 34 I HN 0.279 nan 8.210 nan 0.000 0.414 35 R N 0.022 120.584 120.500 0.103 0.000 2.120 35 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 35 R C 2.297 178.656 176.300 0.098 0.000 1.123 35 R CA 1.463 57.610 56.100 0.079 0.000 0.975 35 R CB -0.455 29.881 30.300 0.061 0.000 0.866 35 R HN 0.304 nan 8.270 nan 0.000 0.446 36 F N 2.280 122.237 119.950 0.011 0.000 2.084 36 F HA -0.157 4.370 4.527 0.000 0.000 0.296 36 F C 2.270 178.077 175.800 0.011 0.000 1.111 36 F CA 1.495 59.500 58.000 0.009 0.000 1.224 36 F CB 0.015 39.034 39.000 0.032 0.000 0.991 36 F HN -0.130 nan 8.300 nan 0.000 0.471 37 E N -0.173 120.132 120.200 0.176 0.000 2.150 37 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 37 E C 2.202 178.783 176.600 -0.031 0.000 0.985 37 E CA 1.663 58.111 56.400 0.080 0.000 0.814 37 E CB -0.606 29.186 29.700 0.154 0.000 0.752 37 E HN 0.441 nan 8.360 nan 0.000 0.466 38 T N 1.161 115.703 114.554 -0.020 0.000 2.737 38 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 38 T C 1.988 176.646 174.700 -0.070 0.000 1.038 38 T CA 1.398 63.483 62.100 -0.025 0.000 1.144 38 T CB -0.147 68.719 68.868 -0.004 0.000 0.866 38 T HN 0.249 nan 8.240 nan 0.000 0.434 39 A N 1.036 123.780 122.820 -0.126 0.000 1.969 39 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 39 A C 2.216 179.653 177.584 -0.246 0.000 1.169 39 A CA 0.994 52.928 52.037 -0.171 0.000 0.635 39 A CB -0.720 18.169 19.000 -0.185 0.000 0.810 39 A HN 0.393 nan 8.150 nan 0.000 0.445 40 L N -0.097 120.912 121.223 -0.357 0.000 1.994 40 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 40 L C 2.719 179.526 176.870 -0.104 0.000 1.071 40 L CA 2.307 56.941 54.840 -0.344 0.000 0.745 40 L CB -0.753 41.072 42.059 -0.390 0.000 0.892 40 L HN 0.330 nan 8.230 nan 0.000 0.431 41 A N -1.227 121.587 122.820 -0.009 0.000 1.940 41 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 41 A C 2.182 179.809 177.584 0.070 0.000 1.176 41 A CA 1.962 54.083 52.037 0.141 0.000 0.631 41 A CB -0.624 18.456 19.000 0.133 0.000 0.814 41 A HN 0.685 nan 8.150 nan 0.000 0.446 42 Q N -0.759 119.032 119.800 -0.014 0.000 2.119 42 Q HA -0.040 4.300 4.340 -0.000 0.000 0.201 42 Q C 2.374 178.316 176.000 -0.096 0.000 0.972 42 Q CA 1.323 57.097 55.803 -0.047 0.000 0.847 42 Q CB -0.366 28.341 28.738 -0.051 0.000 0.903 42 Q HN 0.687 nan 8.270 nan 0.000 0.433 43 A N 1.139 123.888 122.820 -0.118 0.000 1.969 43 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 43 A C 1.736 179.237 177.584 -0.137 0.000 1.169 43 A CA 1.284 53.243 52.037 -0.130 0.000 0.635 43 A CB -0.220 18.677 19.000 -0.172 0.000 0.810 43 A HN 0.311 nan 8.150 nan 0.000 0.445 44 E N -0.393 119.708 120.200 -0.164 0.000 2.158 44 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 44 E C 2.114 178.372 176.600 -0.570 0.000 0.982 44 E CA 0.658 56.894 56.400 -0.274 0.000 0.823 44 E CB -0.164 29.445 29.700 -0.152 0.000 0.766 44 E HN 0.597 nan 8.360 nan 0.000 0.468 45 A N 1.176 123.659 122.820 -0.561 0.000 2.067 45 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 45 A C 1.942 179.378 177.584 -0.246 0.000 1.156 45 A CA 0.931 52.681 52.037 -0.478 0.000 0.683 45 A CB -0.098 18.749 19.000 -0.255 0.000 0.808 45 A HN 0.019 nan 8.150 nan 0.000 0.455 46 E N 0.323 120.412 120.200 -0.184 0.000 2.150 46 E HA 0.024 4.374 4.350 -0.000 0.000 0.193 46 E C 1.646 178.182 176.600 -0.107 0.000 0.985 46 E CA 1.220 57.550 56.400 -0.117 0.000 0.814 46 E CB -0.268 29.377 29.700 -0.091 0.000 0.752 46 E HN 0.474 nan 8.360 nan 0.000 0.466 47 A N -0.502 122.243 122.820 -0.126 0.000 2.337 47 A HA 0.241 4.561 4.320 -0.000 0.000 0.227 47 A C 0.355 177.876 177.584 -0.104 0.000 1.259 47 A CA 0.510 52.494 52.037 -0.089 0.000 0.870 47 A CB -0.209 18.757 19.000 -0.056 0.000 0.927 47 A HN 0.022 nan 8.150 nan 0.000 0.497 48 S N 0.009 115.617 115.700 -0.154 0.000 3.484 48 S HA -0.145 4.325 4.470 -0.000 0.000 0.384 48 S C 0.914 175.423 174.600 -0.153 0.000 0.932 48 S CA 0.654 58.761 58.200 -0.155 0.000 1.293 48 S CB -1.319 61.832 63.200 -0.082 0.000 0.919 48 S HN 0.546 nan 8.310 nan 0.000 0.540 49 I N -0.565 119.841 120.570 -0.272 0.000 2.584 49 I HA 0.111 4.281 4.170 -0.000 0.000 0.255 49 I C 1.124 177.184 176.117 -0.095 0.000 1.145 49 I CA 1.530 62.726 61.300 -0.174 0.000 1.462 49 I CB -0.752 37.160 38.000 -0.147 0.000 1.102 49 I HN 0.669 nan 8.210 nan 0.000 0.433 50 F N -0.501 119.407 119.950 -0.069 0.000 3.456 50 F HA 0.801 5.328 4.527 -0.000 0.000 0.329 50 F C -0.216 175.553 175.800 -0.051 0.000 1.251 50 F CA -1.498 56.456 58.000 -0.078 0.000 0.964 50 F CB 0.240 39.172 39.000 -0.113 0.000 1.587 50 F HN -0.287 nan 8.300 nan 0.000 0.522 51 A N 0.190 123.208 122.820 0.331 0.000 2.299 51 A HA 0.512 4.832 4.320 -0.000 0.000 0.332 51 A C 0.146 177.838 177.584 0.180 0.000 1.131 51 A CA -0.273 51.857 52.037 0.155 0.000 0.844 51 A CB 0.493 19.553 19.000 0.100 0.000 1.251 51 A HN 0.735 nan 8.150 nan 0.000 0.486 52 D N 0.294 120.740 120.400 0.076 0.000 2.117 52 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 52 D C 1.383 177.726 176.300 0.071 0.000 0.982 52 D CA 1.905 55.940 54.000 0.058 0.000 0.828 52 D CB -0.043 40.768 40.800 0.019 0.000 0.967 52 D HN 0.724 nan 8.370 nan 0.000 0.464 53 D N 0.632 121.066 120.400 0.056 0.000 2.219 53 D HA -0.155 4.485 4.640 -0.000 0.000 0.205 53 D C 1.477 177.797 176.300 0.034 0.000 0.970 53 D CA 0.828 54.850 54.000 0.036 0.000 0.851 53 D CB -0.530 40.283 40.800 0.021 0.000 0.943 53 D HN 0.326 nan 8.370 nan 0.000 0.488 54 E N 0.712 120.943 120.200 0.051 0.000 2.072 54 E HA -0.006 4.344 4.350 -0.000 0.000 0.190 54 E C 2.287 178.896 176.600 0.017 0.000 0.982 54 E CA 0.991 57.388 56.400 -0.006 0.000 0.803 54 E CB -0.134 29.529 29.700 -0.063 0.000 0.755 54 E HN 0.380 nan 8.360 nan 0.000 0.453 55 A N 2.084 124.999 122.820 0.160 0.000 1.902 55 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 55 A C 2.075 179.712 177.584 0.088 0.000 1.181 55 A CA 1.865 54.029 52.037 0.212 0.000 0.623 55 A CB -0.499 18.678 19.000 0.294 0.000 0.818 55 A HN 0.315 nan 8.150 nan 0.000 0.443 56 E N -0.050 120.186 120.200 0.059 0.000 2.358 56 E HA 0.241 4.591 4.350 -0.000 0.000 0.195 56 E C 1.563 178.173 176.600 0.017 0.000 1.010 56 E CA 1.021 57.440 56.400 0.031 0.000 0.856 56 E CB -0.406 29.308 29.700 0.024 0.000 0.795 56 E HN 0.398 nan 8.360 nan 0.000 0.504 57 A N 1.040 123.866 122.820 0.010 0.000 2.066 57 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 57 A C 2.130 179.707 177.584 -0.012 0.000 1.157 57 A CA 0.916 52.950 52.037 -0.004 0.000 0.670 57 A CB -0.524 18.467 19.000 -0.016 0.000 0.804 57 A HN 0.321 nan 8.150 nan 0.000 0.453 58 I N -0.862 119.701 120.570 -0.012 0.000 2.235 58 I HA -0.151 4.019 4.170 -0.000 0.000 0.241 58 I C 2.302 178.416 176.117 -0.004 0.000 1.085 58 I CA 0.791 62.080 61.300 -0.018 0.000 1.378 58 I CB -0.575 37.415 38.000 -0.016 0.000 1.076 58 I HN 0.105 nan 8.210 nan 0.000 0.415 59 V N 1.526 121.446 119.914 0.010 0.000 2.250 59 V HA -0.346 3.774 4.120 -0.000 0.000 0.250 59 V C 2.719 178.822 176.094 0.016 0.000 1.060 59 V CA 2.661 64.969 62.300 0.013 0.000 1.030 59 V CB -0.971 30.861 31.823 0.014 0.000 0.643 59 V HN 0.627 nan 8.190 nan 0.000 0.445 60 S N 0.274 115.984 115.700 0.015 0.000 2.428 60 S HA -0.039 4.431 4.470 -0.000 0.000 0.230 60 S C 2.050 176.666 174.600 0.027 0.000 1.014 60 S CA 1.132 59.343 58.200 0.020 0.000 0.957 60 S CB -0.663 62.546 63.200 0.015 0.000 0.784 60 S HN 0.571 nan 8.310 nan 0.000 0.499 61 G N 2.156 110.967 108.800 0.019 0.000 2.404 61 G HA2 0.009 3.969 3.960 -0.000 0.000 0.215 61 G HA3 0.009 3.969 3.960 -0.000 0.000 0.215 61 G C 1.371 176.304 174.900 0.055 0.000 1.174 61 G CA 0.765 45.881 45.100 0.026 0.000 0.780 61 G HN 0.524 nan 8.290 nan 0.000 0.537 62 L N 1.857 123.099 121.223 0.032 0.000 2.554 62 L HA 0.039 4.379 4.340 -0.000 0.000 0.226 62 L C 2.997 179.939 176.870 0.120 0.000 1.137 62 L CA 0.869 55.745 54.840 0.060 0.000 0.863 62 L CB -0.134 41.919 42.059 -0.010 0.000 0.985 62 L HN 0.402 nan 8.230 nan 0.000 0.451 63 S N 0.122 115.871 115.700 0.082 0.000 2.428 63 S HA -0.140 4.330 4.470 -0.000 0.000 0.230 63 S C 1.226 175.872 174.600 0.076 0.000 1.014 63 S CA 0.745 58.986 58.200 0.068 0.000 0.957 63 S CB -0.126 63.099 63.200 0.042 0.000 0.784 63 S HN 0.659 nan 8.310 nan 0.000 0.499 64 E N 0.026 120.282 120.200 0.093 0.000 2.812 64 E HA 0.252 4.602 4.350 -0.000 0.000 0.211 64 E C -0.606 176.055 176.600 0.102 0.000 0.986 64 E CA -0.778 55.666 56.400 0.072 0.000 1.119 64 E CB -0.249 29.477 29.700 0.044 0.000 1.046 64 E HN 0.508 nan 8.360 nan 0.000 0.474 65 F N 3.038 122.989 119.950 0.002 0.000 2.506 65 F HA 0.400 4.927 4.527 -0.000 0.000 0.371 65 F C 0.109 175.909 175.800 -0.001 0.000 1.078 65 F CA -0.699 57.302 58.000 0.001 0.000 1.195 65 F CB 0.513 39.516 39.000 0.005 0.000 1.099 65 F HN 0.064 nan 8.300 nan 0.000 0.548 66 A N 4.837 127.284 122.820 -0.622 0.000 2.263 66 A HA 0.931 5.251 4.320 -0.000 0.000 0.318 66 A C -0.983 176.007 177.584 -0.990 0.000 1.111 66 A CA -0.302 51.377 52.037 -0.597 0.000 0.901 66 A CB 0.618 19.439 19.000 -0.298 0.000 1.280 66 A HN 1.241 nan 8.150 nan 0.000 0.503 67 A N -0.019 122.477 122.820 -0.540 0.000 2.371 67 A HA 0.576 4.896 4.320 -0.000 0.000 0.311 67 A C -1.033 176.435 177.584 -0.193 0.000 1.068 67 A CA -0.481 51.315 52.037 -0.402 0.000 0.744 67 A CB 0.976 19.839 19.000 -0.228 0.000 1.239 67 A HN 0.759 nan 8.150 nan 0.000 0.435 68 D N 2.925 123.254 120.400 -0.118 0.000 2.352 68 D HA 0.186 4.826 4.640 -0.000 0.000 0.245 68 D C 0.804 177.083 176.300 -0.036 0.000 1.224 68 D CA -0.234 53.728 54.000 -0.063 0.000 0.879 68 D CB 0.921 41.699 40.800 -0.036 0.000 1.057 68 D HN 0.476 nan 8.370 nan 0.000 0.491 69 M N 2.774 122.351 119.600 -0.038 0.000 2.200 69 M HA -0.119 4.361 4.480 -0.000 0.000 0.265 69 M C 2.005 178.302 176.300 -0.004 0.000 1.066 69 M CA 1.179 56.465 55.300 -0.023 0.000 1.127 69 M CB -0.186 32.397 32.600 -0.028 0.000 1.379 69 M HN 0.226 nan 8.290 nan 0.000 0.420 70 S N -0.090 115.608 115.700 -0.004 0.000 2.368 70 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 70 S C 1.946 176.568 174.600 0.037 0.000 1.030 70 S CA 1.294 59.502 58.200 0.013 0.000 0.999 70 S CB -0.493 62.705 63.200 -0.003 0.000 0.844 70 S HN 0.650 nan 8.310 nan 0.000 0.459 71 A N 0.858 123.688 122.820 0.017 0.000 1.969 71 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 71 A C 2.055 179.680 177.584 0.068 0.000 1.169 71 A CA 0.927 52.981 52.037 0.029 0.000 0.635 71 A CB -0.517 18.488 19.000 0.008 0.000 0.810 71 A HN 0.476 nan 8.150 nan 0.000 0.445 72 L N -1.127 120.123 121.223 0.045 0.000 2.056 72 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 72 L C 2.777 179.669 176.870 0.037 0.000 1.078 72 L CA 1.678 56.540 54.840 0.037 0.000 0.749 72 L CB -0.412 41.656 42.059 0.015 0.000 0.901 72 L HN 0.473 nan 8.230 nan 0.000 0.433 73 R N -0.978 119.545 120.500 0.039 0.000 2.092 73 R HA -0.198 4.142 4.340 -0.000 0.000 0.231 73 R C 2.468 178.799 176.300 0.053 0.000 1.119 73 R CA 1.188 57.307 56.100 0.031 0.000 0.970 73 R CB -0.292 30.022 30.300 0.023 0.000 0.864 73 R HN 0.389 nan 8.270 nan 0.000 0.440 74 H N -0.312 118.756 119.070 -0.004 0.000 2.495 74 H HA 0.010 4.566 4.556 0.000 0.000 0.287 74 H C 1.565 176.895 175.328 0.004 0.000 1.033 74 H CA 1.429 57.478 56.048 0.001 0.000 1.307 74 H CB 0.151 29.914 29.762 0.001 0.000 1.401 74 H HN 0.426 nan 8.280 nan 0.000 0.555 75 G N 0.625 109.503 108.800 0.130 0.000 2.434 75 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.214 75 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.214 75 G C 1.780 176.694 174.900 0.023 0.000 1.202 75 G CA 1.508 46.657 45.100 0.080 0.000 0.788 75 G HN 0.411 nan 8.290 nan 0.000 0.539 76 V N -0.406 119.511 119.914 0.006 0.000 2.913 76 V HA 0.243 4.363 4.120 -0.000 0.000 0.260 76 V C 2.728 178.811 176.094 -0.019 0.000 1.098 76 V CA 1.757 64.055 62.300 -0.003 0.000 1.121 76 V CB -0.561 31.256 31.823 -0.011 0.000 0.714 76 V HN 0.417 nan 8.190 nan 0.000 0.487 77 A N 0.782 123.566 122.820 -0.059 0.000 1.930 77 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 77 A C 2.294 179.820 177.584 -0.096 0.000 1.175 77 A CA 1.895 53.871 52.037 -0.103 0.000 0.627 77 A CB -0.382 18.493 19.000 -0.208 0.000 0.815 77 A HN 0.620 nan 8.150 nan 0.000 0.443 78 K N -1.115 119.231 120.400 -0.090 0.000 2.352 78 K HA 0.049 4.369 4.320 -0.000 0.000 0.194 78 K C 0.287 176.883 176.600 -0.005 0.000 1.038 78 K CA 0.879 57.137 56.287 -0.048 0.000 1.023 78 K CB 0.236 32.717 32.500 -0.033 0.000 0.840 78 K HN 0.424 nan 8.250 nan 0.000 0.519 79 D N -0.763 119.641 120.400 0.007 0.000 2.626 79 D HA 0.063 4.703 4.640 -0.000 0.000 0.274 79 D C 1.332 177.658 176.300 0.044 0.000 1.045 79 D CA 1.110 55.128 54.000 0.030 0.000 0.925 79 D CB 0.790 41.612 40.800 0.037 0.000 1.260 79 D HN 0.252 nan 8.370 nan 0.000 0.490 80 G N 0.776 109.602 108.800 0.044 0.000 2.213 80 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.236 80 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.236 80 G C 0.327 175.301 174.900 0.124 0.000 0.991 80 G CA 0.498 45.643 45.100 0.076 0.000 0.629 80 G HN 0.523 nan 8.290 nan 0.000 0.517 81 V N -1.413 118.555 119.914 0.089 0.000 2.876 81 V HA 0.770 4.890 4.120 -0.000 0.000 0.312 81 V C 1.409 177.509 176.094 0.010 0.000 1.085 81 V CA -0.267 62.076 62.300 0.071 0.000 0.945 81 V CB 1.383 33.293 31.823 0.144 0.000 1.017 81 V HN 0.720 nan 8.190 nan 0.000 0.428 82 V N 1.388 121.276 119.914 -0.044 0.000 2.548 82 V HA -0.095 4.025 4.120 -0.000 0.000 0.249 82 V C 2.439 178.518 176.094 -0.026 0.000 1.055 82 V CA 1.720 63.996 62.300 -0.040 0.000 1.065 82 V CB -0.528 31.254 31.823 -0.068 0.000 0.681 82 V HN 1.095 nan 8.190 nan 0.000 0.462 83 V N 1.590 121.483 119.914 -0.035 0.000 2.515 83 V HA -0.018 4.102 4.120 -0.000 0.000 0.250 83 V C 0.597 176.635 176.094 -0.094 0.000 1.058 83 V CA 2.162 64.415 62.300 -0.079 0.000 1.064 83 V CB -1.361 30.391 31.823 -0.119 0.000 0.675 83 V HN 0.507 nan 8.190 nan 0.000 0.461 84 P HA -0.216 nan 4.420 nan 0.000 0.216 84 P C 1.601 178.898 177.300 -0.005 0.000 1.150 84 P CA 2.269 65.361 63.100 -0.013 0.000 0.837 84 P CB 0.052 31.767 31.700 0.025 0.000 0.786 85 E N -0.053 120.152 120.200 0.009 0.000 2.107 85 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 85 E C 1.975 178.592 176.600 0.029 0.000 0.982 85 E CA 0.531 56.948 56.400 0.028 0.000 0.809 85 E CB -1.236 28.491 29.700 0.045 0.000 0.756 85 E HN 0.012 nan 8.360 nan 0.000 0.459 86 L N 0.206 121.435 121.223 0.010 0.000 2.046 86 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 86 L C 1.970 178.812 176.870 -0.047 0.000 1.077 86 L CA 1.459 56.311 54.840 0.020 0.000 0.747 86 L CB -0.486 41.570 42.059 -0.004 0.000 0.896 86 L HN 0.222 nan 8.230 nan 0.000 0.432 87 I N -0.457 120.058 120.570 -0.093 0.000 2.252 87 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 87 I C 2.690 178.770 176.117 -0.062 0.000 1.102 87 I CA 1.200 62.434 61.300 -0.110 0.000 1.385 87 I CB -1.325 36.594 38.000 -0.135 0.000 1.064 87 I HN 0.385 nan 8.210 nan 0.000 0.414 88 R N 0.398 120.885 120.500 -0.022 0.000 2.096 88 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 88 R C 2.243 178.551 176.300 0.013 0.000 1.127 88 R CA 1.489 57.591 56.100 0.003 0.000 0.968 88 R CB -0.079 30.233 30.300 0.021 0.000 0.861 88 R HN 0.433 nan 8.270 nan 0.000 0.440 89 Q N -0.323 119.501 119.800 0.040 0.000 2.187 89 Q HA -0.073 4.267 4.340 -0.000 0.000 0.199 89 Q C 2.030 178.075 176.000 0.075 0.000 0.957 89 Q CA 1.145 57.029 55.803 0.135 0.000 0.857 89 Q CB 0.152 29.048 28.738 0.263 0.000 0.929 89 Q HN 0.321 nan 8.270 nan 0.000 0.453 90 M N -0.575 118.869 119.600 -0.259 0.000 2.175 90 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 90 M C 1.980 178.098 176.300 -0.303 0.000 1.063 90 M CA 1.354 56.235 55.300 -0.699 0.000 1.119 90 M CB 0.060 32.265 32.600 -0.659 0.000 1.377 90 M HN 0.067 nan 8.290 nan 0.000 0.415 91 R N -0.021 120.391 120.500 -0.146 0.000 2.152 91 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 91 R C 1.674 177.955 176.300 -0.032 0.000 1.117 91 R CA 1.157 57.213 56.100 -0.073 0.000 0.981 91 R CB -0.350 29.927 30.300 -0.038 0.000 0.870 91 R HN 0.300 nan 8.270 nan 0.000 0.451 92 A N 0.037 122.858 122.820 0.001 0.000 2.291 92 A HA 0.267 4.587 4.320 -0.000 0.000 0.220 92 A C 1.311 178.941 177.584 0.077 0.000 1.262 92 A CA 0.808 52.871 52.037 0.044 0.000 0.867 92 A CB 0.028 19.070 19.000 0.069 0.000 0.888 92 A HN 0.321 nan 8.150 nan 0.000 0.487 93 A N -1.296 121.558 122.820 0.056 0.000 2.600 93 A HA 0.517 4.837 4.320 -0.000 0.000 0.252 93 A C -0.033 177.568 177.584 0.028 0.000 1.200 93 A CA 0.159 52.251 52.037 0.091 0.000 0.981 93 A CB 0.674 19.816 19.000 0.237 0.000 1.207 93 A HN 0.279 nan 8.150 nan 0.000 0.577 94 V N 1.474 121.381 119.914 -0.011 0.000 2.378 94 V HA 0.652 4.772 4.120 -0.000 0.000 0.288 94 V C 0.259 176.339 176.094 -0.023 0.000 1.016 94 V CA -0.534 61.751 62.300 -0.026 0.000 0.840 94 V CB 1.140 32.930 31.823 -0.055 0.000 0.994 94 V HN 0.475 nan 8.190 nan 0.000 0.431 95 A N 4.177 126.987 122.820 -0.018 0.000 2.320 95 A HA 0.855 5.175 4.320 -0.000 0.000 0.287 95 A C 0.808 178.374 177.584 -0.030 0.000 1.181 95 A CA 0.598 52.624 52.037 -0.018 0.000 0.831 95 A CB 0.142 19.137 19.000 -0.009 0.000 1.102 95 A HN 2.037 nan 8.150 nan 0.000 0.513 96 G N 1.708 110.489 108.800 -0.031 0.000 2.587 96 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.212 96 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.212 96 G C 0.746 175.613 174.900 -0.056 0.000 1.327 96 G CA 0.368 45.445 45.100 -0.038 0.000 0.898 96 G HN 1.562 nan 8.290 nan 0.000 0.551 97 Q N -0.821 118.941 119.800 -0.063 0.000 2.242 97 Q HA -0.137 4.203 4.340 -0.000 0.000 0.211 97 Q C 2.493 178.413 176.000 -0.134 0.000 0.992 97 Q CA 3.116 58.868 55.803 -0.085 0.000 0.889 97 Q CB -0.419 28.272 28.738 -0.079 0.000 0.913 97 Q HN 1.777 nan 8.270 nan 0.000 0.422 98 A N 0.855 123.585 122.820 -0.149 0.000 2.167 98 A HA 0.319 4.639 4.320 -0.000 0.000 0.214 98 A C 2.283 179.747 177.584 -0.199 0.000 1.151 98 A CA 0.838 52.737 52.037 -0.230 0.000 0.735 98 A CB -0.410 18.469 19.000 -0.202 0.000 0.802 98 A HN 0.542 nan 8.150 nan 0.000 0.467 99 A N 0.079 122.825 122.820 -0.123 0.000 2.015 99 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 99 A C 1.559 179.101 177.584 -0.070 0.000 1.163 99 A CA 1.603 53.589 52.037 -0.085 0.000 0.646 99 A CB -0.348 18.617 19.000 -0.057 0.000 0.806 99 A HN 0.388 nan 8.150 nan 0.000 0.448 100 D N -0.418 119.930 120.400 -0.087 0.000 2.269 100 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 100 D C 1.315 177.574 176.300 -0.069 0.000 0.963 100 D CA 0.806 54.771 54.000 -0.059 0.000 0.864 100 D CB 0.065 40.825 40.800 -0.067 0.000 0.936 100 D HN 0.126 nan 8.370 nan 0.000 0.505 101 K N 0.423 120.713 120.400 -0.182 0.000 2.374 101 K HA 0.099 4.419 4.320 -0.000 0.000 0.196 101 K C 0.370 176.945 176.600 -0.043 0.000 1.023 101 K CA -0.167 55.973 56.287 -0.245 0.000 1.103 101 K CB 0.115 32.184 32.500 -0.719 0.000 0.848 101 K HN 0.122 nan 8.250 nan 0.000 0.528 102 V N 0.244 120.161 119.914 0.005 0.000 2.686 102 V HA 0.155 4.275 4.120 -0.000 0.000 0.295 102 V C 0.652 176.897 176.094 0.252 0.000 1.055 102 V CA -0.020 62.340 62.300 0.101 0.000 1.050 102 V CB 0.686 32.531 31.823 0.037 0.000 0.984 102 V HN 0.773 nan 8.190 nan 0.000 0.482 103 H N 2.212 121.383 119.070 0.170 0.000 3.211 103 H HA -0.250 4.306 4.556 -0.000 0.000 0.240 103 H C -0.374 175.108 175.328 0.257 0.000 1.148 103 H CA 0.913 57.091 56.048 0.217 0.000 1.160 103 H CB -2.076 27.782 29.762 0.160 0.000 1.232 103 H HN 0.916 nan 8.280 nan 0.000 0.321 104 F N 0.787 120.775 119.950 0.063 0.000 2.578 104 F HA 0.338 4.865 4.527 0.000 0.000 0.376 104 F C 1.729 177.552 175.800 0.039 0.000 1.085 104 F CA 1.896 59.922 58.000 0.043 0.000 1.260 104 F CB 0.192 39.258 39.000 0.110 0.000 1.095 104 F HN 0.419 nan 8.300 nan 0.000 0.573 105 G N 3.491 111.873 108.800 -0.697 0.000 2.234 105 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.260 105 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.260 105 G C 0.036 174.750 174.900 -0.310 0.000 0.987 105 G CA 0.105 44.867 45.100 -0.564 0.000 0.625 105 G HN 1.295 nan 8.290 nan 0.000 0.532 106 A N -1.133 121.548 122.820 -0.232 0.000 2.288 106 A HA 0.944 5.264 4.320 -0.000 0.000 0.328 106 A C 0.242 177.673 177.584 -0.255 0.000 1.123 106 A CA 0.823 52.798 52.037 -0.103 0.000 0.861 106 A CB 1.620 20.781 19.000 0.268 0.000 1.272 106 A HN 1.075 nan 8.150 nan 0.000 0.490 107 T N -1.529 113.033 114.554 0.012 0.000 2.883 107 T HA 0.428 4.778 4.350 -0.000 0.000 0.284 107 T C 1.329 176.168 174.700 0.232 0.000 1.041 107 T CA 0.307 62.464 62.100 0.095 0.000 1.007 107 T CB 1.283 70.124 68.868 -0.045 0.000 1.220 107 T HN 0.512 nan 8.240 nan 0.000 0.552 108 S N 0.417 116.216 115.700 0.165 0.000 2.382 108 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 108 S C 1.913 176.591 174.600 0.131 0.000 1.027 108 S CA 1.460 59.742 58.200 0.138 0.000 0.991 108 S CB -0.341 62.954 63.200 0.158 0.000 0.823 108 S HN 0.723 nan 8.310 nan 0.000 0.469 109 Q N 0.782 120.592 119.800 0.018 0.000 2.170 109 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 109 Q C 1.103 177.049 176.000 -0.090 0.000 0.976 109 Q CA 1.356 57.090 55.803 -0.114 0.000 0.858 109 Q CB -0.058 28.230 28.738 -0.751 0.000 0.907 109 Q HN 0.380 nan 8.270 nan 0.000 0.433 110 D N -0.362 119.999 120.400 -0.065 0.000 2.144 110 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 110 D C 1.851 177.917 176.300 -0.390 0.000 0.984 110 D CA 1.453 55.430 54.000 -0.037 0.000 0.834 110 D CB 0.000 40.934 40.800 0.223 0.000 0.955 110 D HN 0.346 nan 8.370 nan 0.000 0.465 111 V N -0.881 118.744 119.914 -0.483 0.000 2.878 111 V HA -0.003 4.117 4.120 -0.000 0.000 0.250 111 V C 2.070 177.974 176.094 -0.318 0.000 1.075 111 V CA 0.585 62.396 62.300 -0.814 0.000 1.096 111 V CB -0.293 31.159 31.823 -0.618 0.000 0.724 111 V HN 0.028 nan 8.190 nan 0.000 0.467 112 I N 0.745 121.268 120.570 -0.077 0.000 2.193 112 I HA -0.085 4.085 4.170 -0.000 0.000 0.240 112 I C 2.366 178.561 176.117 0.129 0.000 1.084 112 I CA 1.883 63.215 61.300 0.054 0.000 1.365 112 I CB -0.500 37.634 38.000 0.224 0.000 1.064 112 I HN 0.249 nan 8.210 nan 0.000 0.410 113 D N 0.431 120.938 120.400 0.178 0.000 2.144 113 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 113 D C 2.236 178.662 176.300 0.210 0.000 0.978 113 D CA 1.401 55.525 54.000 0.208 0.000 0.833 113 D CB -0.315 40.459 40.800 -0.042 0.000 0.961 113 D HN 0.226 nan 8.370 nan 0.000 0.470 114 T N -0.298 114.318 114.554 0.103 0.000 2.674 114 T HA -0.176 4.174 4.350 -0.000 0.000 0.265 114 T C 2.006 176.789 174.700 0.140 0.000 1.039 114 T CA 1.669 63.868 62.100 0.165 0.000 1.150 114 T CB -0.448 68.518 68.868 0.164 0.000 0.864 114 T HN 0.083 nan 8.240 nan 0.000 0.427 115 S N 0.862 116.597 115.700 0.059 0.000 2.387 115 S HA -0.131 4.339 4.470 -0.000 0.000 0.230 115 S C 2.033 176.665 174.600 0.054 0.000 1.035 115 S CA 1.183 59.409 58.200 0.043 0.000 1.014 115 S CB -0.511 62.687 63.200 -0.004 0.000 0.836 115 S HN 0.321 nan 8.310 nan 0.000 0.466 116 L N 1.307 122.597 121.223 0.112 0.000 1.994 116 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 116 L C 2.394 179.364 176.870 0.167 0.000 1.071 116 L CA 1.957 56.895 54.840 0.164 0.000 0.745 116 L CB -0.653 41.568 42.059 0.271 0.000 0.892 116 L HN 0.292 nan 8.230 nan 0.000 0.431 117 M N -1.037 118.704 119.600 0.235 0.000 2.279 117 M HA -0.179 4.301 4.480 -0.000 0.000 0.264 117 M C 2.279 178.638 176.300 0.098 0.000 1.062 117 M CA 1.569 57.024 55.300 0.258 0.000 1.099 117 M CB -1.014 31.804 32.600 0.364 0.000 1.394 117 M HN 0.331 nan 8.290 nan 0.000 0.426 118 L N -1.160 120.092 121.223 0.048 0.000 2.072 118 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 118 L C 2.531 179.317 176.870 -0.140 0.000 1.079 118 L CA 1.066 55.880 54.840 -0.042 0.000 0.752 118 L CB -0.336 41.723 42.059 -0.000 0.000 0.906 118 L HN 0.235 nan 8.230 nan 0.000 0.436 119 R N -0.459 119.965 120.500 -0.127 0.000 2.119 119 R HA -0.009 4.331 4.340 -0.000 0.000 0.222 119 R C 2.244 178.395 176.300 -0.249 0.000 1.088 119 R CA 0.723 56.688 56.100 -0.225 0.000 0.984 119 R CB -0.121 29.999 30.300 -0.301 0.000 0.884 119 R HN 0.263 nan 8.270 nan 0.000 0.447 120 L N 0.948 122.082 121.223 -0.148 0.000 2.083 120 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 120 L C 2.669 179.270 176.870 -0.449 0.000 1.083 120 L CA 1.243 56.029 54.840 -0.091 0.000 0.752 120 L CB -0.455 41.634 42.059 0.050 0.000 0.899 120 L HN 0.145 nan 8.230 nan 0.000 0.433 121 K N 0.621 120.508 120.400 -0.855 0.000 2.057 121 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 121 K C 2.087 178.366 176.600 -0.535 0.000 1.049 121 K CA 1.509 57.016 56.287 -1.300 0.000 0.931 121 K CB -0.070 31.835 32.500 -0.992 0.000 0.714 121 K HN 0.282 nan 8.250 nan 0.000 0.440 122 M N 0.161 119.567 119.600 -0.324 0.000 2.117 122 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 122 M C 2.389 178.619 176.300 -0.117 0.000 1.065 122 M CA 1.720 56.911 55.300 -0.182 0.000 1.114 122 M CB -0.361 32.144 32.600 -0.158 0.000 1.361 122 M HN 0.171 nan 8.290 nan 0.000 0.408 123 A N 0.303 123.063 122.820 -0.100 0.000 1.969 123 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 123 A C 2.340 179.978 177.584 0.090 0.000 1.169 123 A CA 1.662 53.709 52.037 0.017 0.000 0.635 123 A CB -0.711 18.349 19.000 0.099 0.000 0.810 123 A HN 0.493 nan 8.150 nan 0.000 0.445 124 A N -0.484 122.391 122.820 0.091 0.000 2.014 124 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 124 A C 1.822 179.490 177.584 0.140 0.000 1.163 124 A CA 1.371 53.543 52.037 0.225 0.000 0.652 124 A CB -0.317 18.928 19.000 0.408 0.000 0.808 124 A HN 0.595 nan 8.150 nan 0.000 0.449 125 E N -0.457 119.770 120.200 0.045 0.000 2.216 125 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 125 E C 1.641 178.266 176.600 0.042 0.000 0.988 125 E CA 0.516 56.941 56.400 0.042 0.000 0.834 125 E CB -0.086 29.614 29.700 0.000 0.000 0.772 125 E HN 0.679 nan 8.360 nan 0.000 0.479 126 I N 0.513 121.105 120.570 0.036 0.000 2.277 126 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 126 I C 2.125 178.273 176.117 0.051 0.000 1.094 126 I CA 0.828 62.148 61.300 0.032 0.000 1.393 126 I CB -0.066 37.946 38.000 0.021 0.000 1.078 126 I HN 0.125 nan 8.210 nan 0.000 0.417 127 I N 0.974 121.590 120.570 0.076 0.000 2.264 127 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 127 I C 2.771 178.939 176.117 0.086 0.000 1.111 127 I CA 1.395 62.743 61.300 0.081 0.000 1.382 127 I CB -0.412 37.649 38.000 0.101 0.000 1.060 127 I HN 0.180 nan 8.210 nan 0.000 0.418 128 A N 0.172 123.052 122.820 0.099 0.000 1.933 128 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 128 A C 2.374 180.007 177.584 0.082 0.000 1.175 128 A CA 2.363 54.459 52.037 0.098 0.000 0.628 128 A CB -1.008 18.056 19.000 0.108 0.000 0.814 128 A HN 0.387 nan 8.150 nan 0.000 0.444 129 T N -0.292 114.302 114.554 0.068 0.000 2.777 129 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 129 T C 2.050 176.795 174.700 0.074 0.000 1.040 129 T CA 1.341 63.478 62.100 0.061 0.000 1.141 129 T CB -0.200 68.689 68.868 0.035 0.000 0.868 129 T HN 0.488 nan 8.240 nan 0.000 0.444 130 R N 0.280 120.816 120.500 0.061 0.000 2.073 130 R HA 0.064 4.404 4.340 -0.000 0.000 0.229 130 R C 2.297 178.657 176.300 0.100 0.000 1.120 130 R CA 0.669 56.810 56.100 0.068 0.000 0.967 130 R CB -0.683 29.643 30.300 0.044 0.000 0.862 130 R HN 0.226 nan 8.270 nan 0.000 0.436 131 L N 0.615 121.890 121.223 0.086 0.000 1.970 131 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 131 L C 2.353 179.270 176.870 0.077 0.000 1.071 131 L CA 2.171 57.060 54.840 0.081 0.000 0.751 131 L CB -1.404 40.707 42.059 0.087 0.000 0.889 131 L HN 0.258 nan 8.230 nan 0.000 0.432 132 G N -2.444 106.406 108.800 0.084 0.000 2.422 132 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 132 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 132 G C 1.666 176.605 174.900 0.066 0.000 1.140 132 G CA 0.710 45.849 45.100 0.066 0.000 0.775 132 G HN 0.559 nan 8.290 nan 0.000 0.545 133 H N -0.110 118.969 119.070 0.014 0.000 2.428 133 H HA 0.046 4.602 4.556 -0.000 0.000 0.296 133 H C 2.365 177.693 175.328 -0.000 0.000 1.062 133 H CA 1.129 57.182 56.048 0.008 0.000 1.350 133 H CB 0.136 29.904 29.762 0.011 0.000 1.403 133 H HN 0.294 nan 8.280 nan 0.000 0.533 134 L N 0.909 122.181 121.223 0.082 0.000 2.109 134 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 134 L C 2.269 179.106 176.870 -0.055 0.000 1.086 134 L CA 1.048 55.898 54.840 0.015 0.000 0.760 134 L CB -0.619 41.456 42.059 0.026 0.000 0.910 134 L HN 0.195 nan 8.230 nan 0.000 0.437 135 I N -0.256 120.293 120.570 -0.036 0.000 2.286 135 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 135 I C 1.830 177.908 176.117 -0.066 0.000 1.115 135 I CA 1.227 62.501 61.300 -0.042 0.000 1.392 135 I CB -0.464 37.526 38.000 -0.017 0.000 1.065 135 I HN 0.271 nan 8.210 nan 0.000 0.418 136 D N 0.183 120.522 120.400 -0.102 0.000 2.149 136 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 136 D C 2.249 178.467 176.300 -0.137 0.000 0.972 136 D CA 1.346 55.270 54.000 -0.127 0.000 0.835 136 D CB -0.274 40.420 40.800 -0.177 0.000 0.966 136 D HN 0.235 nan 8.370 nan 0.000 0.476 137 T N 1.082 115.532 114.554 -0.173 0.000 2.821 137 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 137 T C 1.778 176.442 174.700 -0.059 0.000 1.046 137 T CA 0.386 62.414 62.100 -0.120 0.000 1.139 137 T CB -0.002 68.809 68.868 -0.096 0.000 0.871 137 T HN 0.003 nan 8.240 nan 0.000 0.454 138 L N 1.181 122.364 121.223 -0.068 0.000 2.156 138 L HA 0.213 4.553 4.340 -0.000 0.000 0.208 138 L C 2.711 179.582 176.870 0.001 0.000 1.095 138 L CA 1.230 56.050 54.840 -0.034 0.000 0.770 138 L CB -1.453 40.557 42.059 -0.082 0.000 0.914 138 L HN 0.336 nan 8.230 nan 0.000 0.439 139 G N -1.075 107.708 108.800 -0.028 0.000 2.408 139 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 139 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 139 G C 1.239 176.124 174.900 -0.024 0.000 1.150 139 G CA 0.593 45.677 45.100 -0.027 0.000 0.776 139 G HN 0.314 nan 8.290 nan 0.000 0.542 140 D N 0.254 120.637 120.400 -0.028 0.000 2.219 140 D HA -0.008 4.632 4.640 -0.000 0.000 0.205 140 D C 2.558 178.859 176.300 0.002 0.000 0.970 140 D CA 0.242 54.230 54.000 -0.021 0.000 0.851 140 D CB -0.016 40.766 40.800 -0.029 0.000 0.943 140 D HN 0.291 nan 8.370 nan 0.000 0.488 141 L N 0.335 121.573 121.223 0.025 0.000 2.044 141 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 141 L C 2.357 179.256 176.870 0.048 0.000 1.075 141 L CA 1.009 55.886 54.840 0.062 0.000 0.747 141 L CB -0.326 41.809 42.059 0.127 0.000 0.903 141 L HN -0.024 nan 8.230 nan 0.000 0.435 142 A N -0.433 122.406 122.820 0.031 0.000 2.119 142 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 142 A C 2.392 179.941 177.584 -0.059 0.000 1.153 142 A CA 1.554 53.585 52.037 -0.011 0.000 0.692 142 A CB -0.371 18.614 19.000 -0.026 0.000 0.799 142 A HN 0.507 nan 8.150 nan 0.000 0.458 143 S N -1.314 114.355 115.700 -0.053 0.000 2.503 143 S HA 0.061 4.531 4.470 -0.000 0.000 0.217 143 S C 1.862 176.418 174.600 -0.072 0.000 0.999 143 S CA 0.529 58.679 58.200 -0.084 0.000 0.914 143 S CB -0.195 62.968 63.200 -0.063 0.000 0.782 143 S HN 0.584 nan 8.310 nan 0.000 0.520 144 R N 0.800 121.279 120.500 -0.036 0.000 2.080 144 R HA 0.112 4.452 4.340 -0.000 0.000 0.222 144 R C 0.276 176.568 176.300 -0.014 0.000 1.107 144 R CA 1.438 57.529 56.100 -0.016 0.000 0.980 144 R CB 0.095 30.398 30.300 0.006 0.000 0.879 144 R HN 0.314 nan 8.270 nan 0.000 0.439 145 D N -1.381 119.012 120.400 -0.011 0.000 2.563 145 D HA 0.128 4.768 4.640 -0.000 0.000 0.237 145 D C 0.894 177.188 176.300 -0.010 0.000 1.282 145 D CA 0.063 54.067 54.000 0.007 0.000 0.816 145 D CB 1.227 42.051 40.800 0.039 0.000 1.066 145 D HN 0.362 nan 8.370 nan 0.000 0.501 146 G N -0.217 108.535 108.800 -0.079 0.000 2.443 146 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 146 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 146 G C 1.240 176.118 174.900 -0.036 0.000 1.131 146 G CA 0.647 45.688 45.100 -0.098 0.000 0.775 146 G HN 0.393 nan 8.290 nan 0.000 0.547 147 H N -0.040 119.029 119.070 -0.002 0.000 2.512 147 H HA 0.169 4.725 4.556 -0.000 0.000 0.279 147 H C 0.726 176.053 175.328 -0.002 0.000 0.999 147 H CA -0.101 55.944 56.048 -0.005 0.000 1.283 147 H CB 0.286 30.046 29.762 -0.003 0.000 1.421 147 H HN 0.187 nan 8.280 nan 0.000 0.554 148 K N 2.804 123.274 120.400 0.116 0.000 2.448 148 K HA 0.032 4.352 4.320 -0.000 0.000 0.278 148 K C -2.418 174.213 176.600 0.052 0.000 1.009 148 K CA -1.468 54.862 56.287 0.072 0.000 0.995 148 K CB 0.358 32.892 32.500 0.057 0.000 0.917 148 K HN 0.138 nan 8.250 nan 0.000 0.481 149 P HA 0.193 nan 4.420 nan 0.000 0.277 149 P C -0.704 176.611 177.300 0.026 0.000 1.240 149 P CA -0.180 62.934 63.100 0.023 0.000 0.798 149 P CB 0.863 32.570 31.700 0.011 0.000 0.979 150 L N 0.829 122.062 121.223 0.017 0.000 2.354 150 L HA 0.389 4.729 4.340 -0.000 0.000 0.264 150 L C 0.368 177.239 176.870 0.001 0.000 1.008 150 L CA -0.731 54.126 54.840 0.030 0.000 0.819 150 L CB 2.140 44.222 42.059 0.039 0.000 1.339 150 L HN 0.229 nan 8.230 nan 0.000 0.420 151 T N 1.434 115.991 114.554 0.005 0.000 2.752 151 T HA 0.253 4.603 4.350 -0.000 0.000 0.295 151 T C 0.464 175.077 174.700 -0.146 0.000 0.923 151 T CA -0.356 61.680 62.100 -0.108 0.000 1.112 151 T CB 0.839 69.627 68.868 -0.134 0.000 0.884 151 T HN 0.699 nan 8.240 nan 0.000 0.525 152 G N 1.959 110.646 108.800 -0.188 0.000 2.569 152 G HA2 0.444 4.404 3.960 -0.000 0.000 0.249 152 G HA3 0.444 4.404 3.960 -0.000 0.000 0.249 152 G C -1.265 173.441 174.900 -0.323 0.000 1.216 152 G CA -0.335 44.687 45.100 -0.130 0.000 0.845 152 G HN 0.684 nan 8.290 nan 0.000 0.568 153 Y N -0.118 120.191 120.300 0.014 0.000 2.315 153 Y HA 0.419 4.969 4.550 -0.000 0.000 0.324 153 Y C 0.398 176.308 175.900 0.017 0.000 1.062 153 Y CA -0.754 57.356 58.100 0.017 0.000 1.159 153 Y CB 2.273 40.748 38.460 0.025 0.000 1.145 153 Y HN 0.720 nan 8.280 nan 0.000 0.442 154 T N 0.273 114.904 114.554 0.128 0.000 2.807 154 T HA 0.507 4.857 4.350 -0.000 0.000 0.279 154 T C -0.141 174.611 174.700 0.086 0.000 0.993 154 T CA -1.150 61.001 62.100 0.086 0.000 0.970 154 T CB 1.368 70.260 68.868 0.040 0.000 0.950 154 T HN 0.691 nan 8.240 nan 0.000 0.441 155 R N 3.317 123.861 120.500 0.073 0.000 3.225 155 R HA -0.174 4.166 4.340 -0.000 0.000 0.245 155 R C 0.217 176.560 176.300 0.071 0.000 0.928 155 R CA 0.385 56.520 56.100 0.059 0.000 0.632 155 R CB -1.768 28.557 30.300 0.042 0.000 1.038 155 R HN 0.856 nan 8.270 nan 0.000 0.461 156 M N -2.371 117.283 119.600 0.090 0.000 2.503 156 M HA -0.240 4.240 4.480 -0.000 0.000 0.199 156 M C -0.358 176.025 176.300 0.138 0.000 0.466 156 M CA 1.678 57.031 55.300 0.088 0.000 0.510 156 M CB -1.502 31.122 32.600 0.039 0.000 1.858 156 M HN 0.504 nan 8.290 nan 0.000 0.799 157 Q N -0.914 119.005 119.800 0.198 0.000 2.379 157 Q HA 0.745 5.085 4.340 -0.000 0.000 0.278 157 Q C -0.212 175.902 176.000 0.190 0.000 1.068 157 Q CA -0.264 55.656 55.803 0.194 0.000 0.816 157 Q CB 2.217 31.008 28.738 0.089 0.000 1.387 157 Q HN 0.389 nan 8.270 nan 0.000 0.413 158 A N 1.003 123.861 122.820 0.063 0.000 2.567 158 A HA 0.443 4.763 4.320 -0.000 0.000 0.240 158 A C -0.046 177.423 177.584 -0.192 0.000 1.053 158 A CA 0.963 52.804 52.037 -0.327 0.000 0.755 158 A CB -0.045 18.793 19.000 -0.269 0.000 0.978 158 A HN 0.733 nan 8.150 nan 0.000 0.507 159 A N 2.394 125.064 122.820 -0.250 0.000 2.616 159 A HA 0.799 5.119 4.320 -0.000 0.000 0.253 159 A C 0.487 177.983 177.584 -0.147 0.000 1.239 159 A CA -0.303 51.654 52.037 -0.133 0.000 0.914 159 A CB -0.049 18.901 19.000 -0.082 0.000 1.454 159 A HN 1.437 nan 8.150 nan 0.000 0.460 160 I N -1.400 119.113 120.570 -0.095 0.000 3.138 160 I HA 0.551 4.721 4.170 -0.000 0.000 0.288 160 I C 0.680 176.743 176.117 -0.089 0.000 1.148 160 I CA -0.322 60.929 61.300 -0.081 0.000 1.315 160 I CB 0.152 38.120 38.000 -0.053 0.000 1.426 160 I HN 0.546 nan 8.210 nan 0.000 0.615 161 G N 3.636 112.394 108.800 -0.070 0.000 2.364 161 G HA2 0.485 4.445 3.960 -0.000 0.000 0.267 161 G HA3 0.485 4.445 3.960 -0.000 0.000 0.267 161 G C -0.197 174.678 174.900 -0.042 0.000 1.233 161 G CA -0.694 44.371 45.100 -0.058 0.000 0.885 161 G HN 0.808 nan 8.290 nan 0.000 0.490 162 I N -0.059 120.489 120.570 -0.037 0.000 3.709 162 I HA 0.857 5.027 4.170 -0.000 0.000 0.274 162 I C 0.483 176.590 176.117 -0.016 0.000 1.240 162 I CA -1.052 60.231 61.300 -0.028 0.000 1.076 162 I CB 1.896 39.875 38.000 -0.034 0.000 1.389 162 I HN 0.496 nan 8.210 nan 0.000 0.529 163 T N -1.661 112.885 114.554 -0.013 0.000 2.919 163 T HA 0.443 4.793 4.350 -0.000 0.000 0.282 163 T C 0.792 175.479 174.700 -0.021 0.000 1.020 163 T CA -0.634 61.467 62.100 0.001 0.000 0.994 163 T CB 1.677 70.562 68.868 0.028 0.000 1.180 163 T HN 0.379 nan 8.240 nan 0.000 0.566 164 V N 1.258 121.165 119.914 -0.012 0.000 2.307 164 V HA -0.031 4.089 4.120 -0.000 0.000 0.245 164 V C 3.196 179.227 176.094 -0.104 0.000 1.045 164 V CA 2.243 64.518 62.300 -0.042 0.000 1.024 164 V CB -1.559 30.265 31.823 0.002 0.000 0.651 164 V HN 1.066 nan 8.190 nan 0.000 0.449 165 A N 0.033 122.808 122.820 -0.074 0.000 2.032 165 A HA -0.292 4.028 4.320 -0.000 0.000 0.221 165 A C 1.922 179.432 177.584 -0.124 0.000 1.165 165 A CA 2.184 54.165 52.037 -0.094 0.000 0.645 165 A CB -0.549 18.415 19.000 -0.059 0.000 0.807 165 A HN 0.615 nan 8.150 nan 0.000 0.453 166 D N -0.944 119.388 120.400 -0.113 0.000 2.120 166 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 166 D C 2.119 178.301 176.300 -0.197 0.000 0.972 166 D CA 1.526 55.455 54.000 -0.119 0.000 0.837 166 D CB -0.307 40.447 40.800 -0.077 0.000 0.989 166 D HN 0.538 nan 8.370 nan 0.000 0.469 167 R N 1.250 121.593 120.500 -0.261 0.000 2.090 167 R HA 0.013 4.353 4.340 -0.000 0.000 0.228 167 R C 2.053 177.836 176.300 -0.862 0.000 1.110 167 R CA 1.498 57.339 56.100 -0.432 0.000 0.973 167 R CB -0.352 29.740 30.300 -0.346 0.000 0.869 167 R HN 0.056 nan 8.270 nan 0.000 0.440 168 A N 0.625 122.977 122.820 -0.780 0.000 1.933 168 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 168 A C 2.400 179.734 177.584 -0.416 0.000 1.175 168 A CA 1.505 53.066 52.037 -0.793 0.000 0.628 168 A CB -0.983 17.834 19.000 -0.304 0.000 0.814 168 A HN 0.520 nan 8.150 nan 0.000 0.444 169 A N -0.299 122.351 122.820 -0.283 0.000 1.917 169 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 169 A C 2.378 179.878 177.584 -0.140 0.000 1.182 169 A CA 1.992 53.934 52.037 -0.159 0.000 0.633 169 A CB -1.437 17.489 19.000 -0.123 0.000 0.819 169 A HN 0.836 nan 8.150 nan 0.000 0.448 170 G N -2.045 106.622 108.800 -0.222 0.000 2.498 170 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 170 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 170 G C 1.237 176.169 174.900 0.055 0.000 1.119 170 G CA 0.911 45.941 45.100 -0.116 0.000 0.766 170 G HN 0.635 nan 8.290 nan 0.000 0.552 171 W N -0.023 121.289 121.300 0.020 0.000 2.574 171 W HA 0.355 5.015 4.660 -0.000 0.000 0.282 171 W C 2.310 178.785 176.519 -0.073 0.000 1.197 171 W CA -0.372 56.967 57.345 -0.010 0.000 1.376 171 W CB -0.877 28.545 29.460 -0.064 0.000 1.091 171 W HN 0.144 nan 8.180 nan 0.000 0.569 172 I N 0.711 121.362 120.570 0.134 0.000 2.235 172 I HA -0.176 3.994 4.170 -0.000 0.000 0.241 172 I C 2.616 178.730 176.117 -0.004 0.000 1.085 172 I CA 1.509 62.833 61.300 0.039 0.000 1.378 172 I CB -1.016 36.990 38.000 0.009 0.000 1.076 172 I HN -0.194 nan 8.210 nan 0.000 0.415 173 A N 1.360 124.167 122.820 -0.021 0.000 1.940 173 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 173 A C -0.074 177.454 177.584 -0.092 0.000 1.176 173 A CA 1.691 53.700 52.037 -0.048 0.000 0.631 173 A CB -1.884 17.089 19.000 -0.045 0.000 0.814 173 A HN 0.289 nan 8.150 nan 0.000 0.446 174 P HA -0.087 nan 4.420 nan 0.000 0.218 174 P C 1.420 178.421 177.300 -0.498 0.000 1.149 174 P CA 0.687 63.630 63.100 -0.262 0.000 0.817 174 P CB -0.122 31.509 31.700 -0.115 0.000 0.785 175 L N -0.580 120.535 121.223 -0.181 0.000 2.093 175 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 175 L C 2.402 179.239 176.870 -0.056 0.000 1.085 175 L CA 1.493 56.307 54.840 -0.044 0.000 0.755 175 L CB -0.770 41.312 42.059 0.039 0.000 0.904 175 L HN 0.010 nan 8.230 nan 0.000 0.435 176 E N -0.085 120.071 120.200 -0.073 0.000 2.110 176 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 176 E C 2.336 178.905 176.600 -0.052 0.000 0.988 176 E CA 1.019 57.394 56.400 -0.042 0.000 0.804 176 E CB 0.099 29.777 29.700 -0.037 0.000 0.745 176 E HN 0.368 nan 8.360 nan 0.000 0.458 177 R N -0.427 119.994 120.500 -0.132 0.000 2.148 177 R HA -0.057 4.283 4.340 -0.000 0.000 0.223 177 R C 2.104 178.377 176.300 -0.044 0.000 1.088 177 R CA 0.792 56.828 56.100 -0.106 0.000 0.985 177 R CB -0.119 30.096 30.300 -0.141 0.000 0.880 177 R HN 0.294 nan 8.270 nan 0.000 0.451 178 H N 0.793 119.882 119.070 0.032 0.000 2.389 178 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 178 H C 2.148 177.503 175.328 0.044 0.000 1.081 178 H CA 0.765 56.832 56.048 0.031 0.000 1.345 178 H CB -0.221 29.554 29.762 0.023 0.000 1.393 178 H HN 0.141 nan 8.280 nan 0.000 0.520 179 L N 0.184 121.496 121.223 0.149 0.000 1.989 179 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 179 L C 2.193 179.128 176.870 0.107 0.000 1.071 179 L CA 0.943 55.853 54.840 0.116 0.000 0.749 179 L CB -0.234 41.873 42.059 0.081 0.000 0.890 179 L HN 0.203 nan 8.230 nan 0.000 0.431 180 L N -0.163 121.109 121.223 0.082 0.000 2.042 180 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 180 L C 2.746 179.676 176.870 0.101 0.000 1.076 180 L CA 1.715 56.601 54.840 0.077 0.000 0.749 180 L CB -1.340 40.750 42.059 0.051 0.000 0.893 180 L HN 0.312 nan 8.230 nan 0.000 0.432 181 R N -0.883 119.686 120.500 0.116 0.000 2.091 181 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 181 R C 2.255 178.659 176.300 0.173 0.000 1.136 181 R CA 1.103 57.285 56.100 0.136 0.000 0.959 181 R CB -0.344 30.041 30.300 0.142 0.000 0.856 181 R HN 0.321 nan 8.270 nan 0.000 0.437 182 L N 0.788 122.116 121.223 0.176 0.000 2.072 182 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 182 L C 1.867 178.893 176.870 0.260 0.000 1.079 182 L CA 1.512 56.489 54.840 0.229 0.000 0.752 182 L CB -0.137 42.039 42.059 0.195 0.000 0.906 182 L HN 0.259 nan 8.230 nan 0.000 0.436 183 E N -0.880 119.431 120.200 0.185 0.000 2.106 183 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 183 E C 1.888 178.569 176.600 0.135 0.000 0.984 183 E CA 1.665 58.158 56.400 0.155 0.000 0.806 183 E CB 0.046 29.812 29.700 0.110 0.000 0.750 183 E HN 0.489 nan 8.360 nan 0.000 0.458 184 T N 1.051 115.682 114.554 0.129 0.000 2.684 184 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 184 T C 1.530 176.287 174.700 0.094 0.000 1.036 184 T CA 1.136 63.294 62.100 0.097 0.000 1.148 184 T CB -0.438 68.489 68.868 0.098 0.000 0.863 184 T HN 0.165 nan 8.240 nan 0.000 0.436 185 F N 2.146 122.108 119.950 0.020 0.000 2.134 185 F HA -0.008 4.519 4.527 0.000 0.000 0.299 185 F C 2.409 178.154 175.800 -0.092 0.000 1.097 185 F CA 0.971 58.947 58.000 -0.040 0.000 1.264 185 F CB -0.462 38.541 39.000 0.005 0.000 1.001 185 F HN 0.145 nan 8.300 nan 0.000 0.479 186 A N -0.478 122.433 122.820 0.152 0.000 2.172 186 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 186 A C 2.007 179.625 177.584 0.057 0.000 1.154 186 A CA 1.307 53.467 52.037 0.205 0.000 0.701 186 A CB -0.703 18.506 19.000 0.348 0.000 0.789 186 A HN 0.623 nan 8.150 nan 0.000 0.465 187 Q N -0.742 119.032 119.800 -0.044 0.000 2.311 187 Q HA -0.114 4.226 4.340 -0.000 0.000 0.203 187 Q C 0.381 176.319 176.000 -0.103 0.000 0.954 187 Q CA 1.301 57.076 55.803 -0.047 0.000 0.885 187 Q CB 0.049 28.764 28.738 -0.038 0.000 0.963 187 Q HN 0.955 nan 8.270 nan 0.000 0.471 188 N N -3.599 114.959 118.700 -0.237 0.000 1.958 188 N HA 0.045 4.785 4.740 -0.000 0.000 0.223 188 N C 0.650 175.881 175.510 -0.465 0.000 1.395 188 N CA 0.373 53.267 53.050 -0.259 0.000 0.737 188 N CB -0.257 38.109 38.487 -0.202 0.000 1.155 188 N HN 0.046 nan 8.380 nan 0.000 0.529 189 G N -0.552 107.753 108.800 -0.825 0.000 2.939 189 G HA2 0.173 4.133 3.960 -0.000 0.000 0.210 189 G HA3 0.173 4.133 3.960 -0.000 0.000 0.210 189 G C -0.591 173.637 174.900 -1.120 0.000 1.160 189 G CA -0.010 44.255 45.100 -1.392 0.000 0.770 189 G HN 0.165 nan 8.290 nan 0.000 0.543 190 F N 1.675 121.428 119.950 -0.328 0.000 2.313 190 F HA 0.692 5.219 4.527 -0.000 0.000 0.369 190 F C 0.508 176.254 175.800 -0.090 0.000 1.109 190 F CA -1.528 56.374 58.000 -0.163 0.000 1.132 190 F CB 1.275 40.217 39.000 -0.097 0.000 1.291 190 F HN 0.057 nan 8.300 nan 0.000 0.496 191 A N 3.322 126.178 122.820 0.060 0.000 2.325 191 A HA 0.723 5.043 4.320 -0.000 0.000 0.333 191 A C -0.850 176.958 177.584 0.374 0.000 1.155 191 A CA -0.799 51.312 52.037 0.124 0.000 0.814 191 A CB 1.043 19.997 19.000 -0.077 0.000 1.206 191 A HN 0.708 nan 8.150 nan 0.000 0.482 192 L N 0.703 122.122 121.223 0.326 0.000 2.456 192 L HA 0.387 4.727 4.340 -0.000 0.000 0.272 192 L C 0.218 177.367 176.870 0.464 0.000 1.189 192 L CA 0.492 55.537 54.840 0.342 0.000 0.846 192 L CB 0.675 42.866 42.059 0.220 0.000 1.111 192 L HN 0.739 nan 8.230 nan 0.000 0.475 193 Q N 3.906 123.902 119.800 0.327 0.000 2.347 193 Q HA 0.452 4.792 4.340 -0.000 0.000 0.262 193 Q C -1.835 174.327 176.000 0.271 0.000 0.980 193 Q CA 0.001 55.839 55.803 0.058 0.000 0.867 193 Q CB 0.709 29.299 28.738 -0.247 0.000 1.242 193 Q HN 0.540 nan 8.270 nan 0.000 0.453 194 F N 3.329 123.267 119.950 -0.019 0.000 3.164 194 F HA 0.602 5.129 4.527 -0.000 0.000 0.375 194 F C 0.104 175.868 175.800 -0.061 0.000 1.257 194 F CA -0.506 57.521 58.000 0.045 0.000 1.171 194 F CB 1.365 40.420 39.000 0.091 0.000 1.588 194 F HN 0.589 nan 8.300 nan 0.000 0.604 195 G N 1.595 110.256 108.800 -0.232 0.000 2.535 195 G HA2 0.471 4.431 3.960 -0.000 0.000 0.191 195 G HA3 0.471 4.431 3.960 -0.000 0.000 0.191 195 G C 0.572 175.346 174.900 -0.209 0.000 1.242 195 G CA 0.470 45.375 45.100 -0.325 0.000 0.797 195 G HN 1.497 nan 8.290 nan 0.000 0.863 196 G N -0.333 108.402 108.800 -0.109 0.000 2.660 196 G HA2 0.276 4.236 3.960 -0.000 0.000 0.215 196 G HA3 0.276 4.236 3.960 -0.000 0.000 0.215 196 G C 1.132 175.999 174.900 -0.055 0.000 1.345 196 G CA 0.577 45.593 45.100 -0.139 0.000 0.877 196 G HN 1.281 nan 8.290 nan 0.000 0.549 197 A N -0.802 121.963 122.820 -0.092 0.000 1.883 197 A HA 0.360 4.679 4.320 -0.000 0.000 0.217 197 A C 2.510 180.054 177.584 -0.066 0.000 1.186 197 A CA 3.578 55.567 52.037 -0.079 0.000 0.624 197 A CB -0.636 18.323 19.000 -0.069 0.000 0.822 197 A HN 2.505 nan 8.150 nan 0.000 0.444 198 A N -2.096 120.696 122.820 -0.047 0.000 2.574 198 A HA 0.485 4.805 4.320 -0.000 0.000 0.283 198 A C 1.351 178.938 177.584 0.004 0.000 1.270 198 A CA 0.843 52.864 52.037 -0.026 0.000 0.945 198 A CB -0.891 18.086 19.000 -0.037 0.000 1.127 198 A HN 1.979 nan 8.150 nan 0.000 0.522 199 G N -0.289 108.541 108.800 0.051 0.000 2.176 199 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 199 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 199 G C 0.659 175.480 174.900 -0.133 0.000 1.024 199 G CA 1.332 46.411 45.100 -0.035 0.000 0.755 199 G HN 1.343 nan 8.290 nan 0.000 0.507 200 T N -2.489 111.990 114.554 -0.125 0.000 3.016 200 T HA 0.464 4.814 4.350 -0.000 0.000 0.271 200 T C 1.032 175.635 174.700 -0.163 0.000 0.968 200 T CA 0.448 62.472 62.100 -0.127 0.000 0.891 200 T CB 0.152 68.966 68.868 -0.090 0.000 1.149 200 T HN 1.226 nan 8.240 nan 0.000 0.524 201 L N 2.741 123.829 121.223 -0.225 0.000 3.746 201 L HA -0.162 4.178 4.340 -0.000 0.000 0.542 201 L C 1.668 178.417 176.870 -0.203 0.000 1.268 201 L CA 0.562 55.229 54.840 -0.289 0.000 0.818 201 L CB -1.256 40.587 42.059 -0.359 0.000 1.472 201 L HN 0.502 nan 8.230 nan 0.000 0.843 202 E N 0.207 120.300 120.200 -0.178 0.000 2.371 202 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 202 E C 1.150 177.670 176.600 -0.134 0.000 1.012 202 E CA 0.735 57.059 56.400 -0.127 0.000 0.860 202 E CB 0.140 29.780 29.700 -0.100 0.000 0.811 202 E HN 0.556 nan 8.360 nan 0.000 0.502 203 K N 0.558 120.823 120.400 -0.226 0.000 2.444 203 K HA 0.211 4.531 4.320 -0.000 0.000 0.193 203 K C 1.705 178.203 176.600 -0.170 0.000 1.024 203 K CA 0.145 56.257 56.287 -0.291 0.000 1.077 203 K CB 0.462 32.541 32.500 -0.703 0.000 0.833 203 K HN 0.247 nan 8.250 nan 0.000 0.517 204 L N -1.295 119.862 121.223 -0.110 0.000 2.642 204 L HA 0.146 4.486 4.340 -0.000 0.000 0.233 204 L C 1.450 178.330 176.870 0.017 0.000 1.077 204 L CA 0.399 55.244 54.840 0.007 0.000 0.879 204 L CB -0.034 42.019 42.059 -0.010 0.000 1.151 204 L HN 0.273 nan 8.230 nan 0.000 0.495 205 G N 1.019 109.807 108.800 -0.020 0.000 2.677 205 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.321 205 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.321 205 G C 0.715 175.611 174.900 -0.007 0.000 1.181 205 G CA 0.801 45.895 45.100 -0.010 0.000 0.965 205 G HN 0.252 nan 8.290 nan 0.000 0.548 206 D N 1.330 121.734 120.400 0.006 0.000 2.234 206 D HA 0.030 4.670 4.640 -0.000 0.000 0.205 206 D C 2.128 178.434 176.300 0.010 0.000 0.962 206 D CA 0.805 54.809 54.000 0.005 0.000 0.855 206 D CB -0.234 40.570 40.800 0.008 0.000 0.951 206 D HN 0.435 nan 8.370 nan 0.000 0.500 207 N N 0.423 119.135 118.700 0.021 0.000 2.398 207 N HA 0.057 4.797 4.740 -0.000 0.000 0.188 207 N C 1.466 177.001 175.510 0.042 0.000 1.122 207 N CA 0.114 53.182 53.050 0.030 0.000 0.866 207 N CB 0.675 39.185 38.487 0.040 0.000 0.970 207 N HN 0.054 nan 8.380 nan 0.000 0.462 208 A N 1.498 124.332 122.820 0.023 0.000 1.849 208 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 208 A C 2.366 179.985 177.584 0.058 0.000 1.202 208 A CA 2.142 54.188 52.037 0.016 0.000 0.629 208 A CB -1.345 17.630 19.000 -0.042 0.000 0.834 208 A HN 0.327 nan 8.150 nan 0.000 0.447 209 G N -1.026 107.795 108.800 0.034 0.000 2.422 209 G HA2 0.013 3.973 3.960 -0.000 0.000 0.218 209 G HA3 0.013 3.973 3.960 -0.000 0.000 0.218 209 G C 1.703 176.635 174.900 0.053 0.000 1.146 209 G CA 1.599 46.725 45.100 0.043 0.000 0.769 209 G HN 0.891 nan 8.290 nan 0.000 0.547 210 A N -0.016 122.829 122.820 0.041 0.000 1.898 210 A HA 0.159 4.479 4.320 -0.000 0.000 0.216 210 A C 2.588 180.193 177.584 0.035 0.000 1.181 210 A CA 1.631 53.684 52.037 0.028 0.000 0.620 210 A CB -0.519 18.489 19.000 0.013 0.000 0.819 210 A HN 0.231 nan 8.150 nan 0.000 0.442 211 V N 0.063 120.019 119.914 0.070 0.000 2.307 211 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 211 V C 2.652 178.782 176.094 0.060 0.000 1.045 211 V CA 2.260 64.604 62.300 0.074 0.000 1.024 211 V CB -0.766 31.154 31.823 0.162 0.000 0.651 211 V HN 0.693 nan 8.190 nan 0.000 0.449 212 R N 0.321 120.932 120.500 0.185 0.000 2.091 212 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 212 R C 2.301 178.631 176.300 0.050 0.000 1.136 212 R CA 1.748 57.954 56.100 0.177 0.000 0.959 212 R CB -0.531 29.973 30.300 0.340 0.000 0.856 212 R HN 0.469 nan 8.270 nan 0.000 0.437 213 A N 0.761 123.609 122.820 0.047 0.000 1.873 213 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 213 A C 1.887 179.465 177.584 -0.011 0.000 1.193 213 A CA 2.215 54.263 52.037 0.018 0.000 0.629 213 A CB -0.856 18.153 19.000 0.015 0.000 0.826 213 A HN 0.564 nan 8.150 nan 0.000 0.447 214 D N -1.349 119.033 120.400 -0.030 0.000 2.162 214 D HA -0.062 4.578 4.640 -0.000 0.000 0.203 214 D C 1.774 178.022 176.300 -0.086 0.000 0.967 214 D CA 0.897 54.865 54.000 -0.052 0.000 0.840 214 D CB -0.120 40.646 40.800 -0.058 0.000 0.972 214 D HN 0.250 nan 8.370 nan 0.000 0.482 215 L N 0.541 121.683 121.223 -0.135 0.000 2.046 215 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 215 L C 2.091 178.878 176.870 -0.137 0.000 1.077 215 L CA 2.069 56.779 54.840 -0.217 0.000 0.747 215 L CB -1.004 40.797 42.059 -0.430 0.000 0.896 215 L HN 0.039 nan 8.230 nan 0.000 0.432 216 A N -0.572 122.204 122.820 -0.073 0.000 1.940 216 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 216 A C 2.363 179.940 177.584 -0.011 0.000 1.176 216 A CA 2.066 54.096 52.037 -0.010 0.000 0.631 216 A CB -0.554 18.462 19.000 0.025 0.000 0.814 216 A HN 0.540 nan 8.150 nan 0.000 0.446 217 K N -0.692 119.693 120.400 -0.024 0.000 2.097 217 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 217 K C 2.196 178.781 176.600 -0.024 0.000 1.050 217 K CA 1.443 57.718 56.287 -0.020 0.000 0.938 217 K CB -0.143 32.344 32.500 -0.023 0.000 0.718 217 K HN 0.475 nan 8.250 nan 0.000 0.442 218 R N 0.398 120.874 120.500 -0.040 0.000 2.153 218 R HA 0.036 4.375 4.340 -0.000 0.000 0.218 218 R C 2.023 178.308 176.300 -0.026 0.000 1.072 218 R CA 0.646 56.724 56.100 -0.038 0.000 0.990 218 R CB -0.095 30.171 30.300 -0.056 0.000 0.889 218 R HN 0.138 nan 8.270 nan 0.000 0.452 219 L N -0.039 121.172 121.223 -0.021 0.000 2.418 219 L HA 0.176 4.516 4.340 -0.000 0.000 0.218 219 L C 0.942 177.819 176.870 0.012 0.000 1.125 219 L CA 0.431 55.273 54.840 0.004 0.000 0.835 219 L CB -0.156 41.920 42.059 0.029 0.000 0.953 219 L HN 0.420 nan 8.230 nan 0.000 0.454 220 G N 1.285 110.090 108.800 0.008 0.000 2.272 220 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.280 220 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.280 220 G C -0.215 174.706 174.900 0.034 0.000 1.067 220 G CA 0.110 45.218 45.100 0.014 0.000 0.902 220 G HN 0.233 nan 8.290 nan 0.000 0.500 221 L N -1.012 120.239 121.223 0.047 0.000 2.283 221 L HA 0.898 5.238 4.340 -0.000 0.000 0.259 221 L C 0.792 177.698 176.870 0.059 0.000 1.027 221 L CA -0.981 53.906 54.840 0.078 0.000 0.828 221 L CB 1.828 43.958 42.059 0.119 0.000 1.380 221 L HN 0.316 nan 8.230 nan 0.000 0.425 222 A N -0.060 122.793 122.820 0.055 0.000 2.340 222 A HA 0.309 4.629 4.320 -0.000 0.000 0.268 222 A C -0.706 176.908 177.584 0.050 0.000 1.100 222 A CA -0.196 51.853 52.037 0.021 0.000 0.803 222 A CB 0.427 19.403 19.000 -0.040 0.000 1.043 222 A HN 0.666 nan 8.150 nan 0.000 0.488 223 D N 0.722 121.144 120.400 0.037 0.000 2.468 223 D HA 0.414 5.054 4.640 -0.000 0.000 0.218 223 D C -0.180 176.151 176.300 0.053 0.000 1.155 223 D CA 0.013 54.048 54.000 0.058 0.000 0.924 223 D CB -0.066 40.758 40.800 0.040 0.000 1.029 223 D HN 0.361 nan 8.370 nan 0.000 0.515 224 R N 2.966 123.520 120.500 0.090 0.000 2.670 224 R HA 0.565 4.905 4.340 -0.000 0.000 0.289 224 R C -2.439 173.942 176.300 0.136 0.000 0.965 224 R CA -2.056 54.091 56.100 0.078 0.000 0.899 224 R CB 1.379 31.696 30.300 0.028 0.000 1.173 224 R HN 0.241 nan 8.270 nan 0.000 0.456 225 P HA 0.062 nan 4.420 nan 0.000 0.271 225 P C -1.088 176.268 177.300 0.093 0.000 1.216 225 P CA -0.411 62.730 63.100 0.068 0.000 0.776 225 P CB 0.579 32.292 31.700 0.023 0.000 0.881 226 Q N 2.503 122.298 119.800 -0.009 0.000 2.375 226 Q HA -0.088 4.252 4.340 -0.000 0.000 0.344 226 Q C -0.327 175.626 176.000 -0.079 0.000 1.169 226 Q CA 0.778 56.485 55.803 -0.161 0.000 1.035 226 Q CB -0.194 28.242 28.738 -0.503 0.000 1.222 226 Q HN 0.666 nan 8.270 nan 0.000 0.412 227 W N 2.355 123.527 121.300 -0.213 0.000 1.433 227 W HA 0.328 4.988 4.660 -0.000 0.000 0.307 227 W C -0.628 175.852 176.519 -0.064 0.000 0.846 227 W CA -0.766 56.513 57.345 -0.110 0.000 2.535 227 W CB -1.267 28.167 29.460 -0.043 0.000 1.570 227 W HN 0.919 nan 8.180 nan 0.000 0.544 228 H N 2.290 121.226 119.070 -0.223 0.000 2.289 228 H HA -0.239 4.317 4.556 -0.000 0.000 0.296 228 H C 1.863 177.064 175.328 -0.212 0.000 1.091 228 H CA 2.702 58.550 56.048 -0.333 0.000 1.274 228 H CB 0.091 29.664 29.762 -0.316 0.000 1.364 228 H HN 0.200 nan 8.280 nan 0.000 0.490 229 N N 0.715 119.437 118.700 0.036 0.000 2.353 229 N HA -0.081 4.659 4.740 -0.000 0.000 0.185 229 N C -0.253 175.306 175.510 0.082 0.000 1.098 229 N CA 0.160 53.227 53.050 0.028 0.000 0.872 229 N CB 0.077 38.570 38.487 0.011 0.000 0.970 229 N HN 0.363 nan 8.380 nan 0.000 0.467 230 Q N 0.795 120.683 119.800 0.147 0.000 2.490 230 Q HA 0.293 4.633 4.340 -0.000 0.000 0.226 230 Q C -0.225 175.901 176.000 0.211 0.000 1.132 230 Q CA -0.377 55.520 55.803 0.157 0.000 0.928 230 Q CB 0.718 29.547 28.738 0.152 0.000 1.299 230 Q HN 0.190 nan 8.270 nan 0.000 0.528 231 R N 1.926 122.513 120.500 0.145 0.000 2.515 231 R HA -0.005 4.335 4.340 -0.000 0.000 0.294 231 R C 0.606 176.939 176.300 0.055 0.000 1.021 231 R CA 0.062 56.254 56.100 0.154 0.000 1.081 231 R CB 0.027 30.417 30.300 0.150 0.000 1.263 231 R HN 0.676 nan 8.270 nan 0.000 0.557 232 D N 0.233 120.646 120.400 0.020 0.000 2.144 232 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 232 D C 1.621 177.915 176.300 -0.011 0.000 0.984 232 D CA 1.406 55.399 54.000 -0.012 0.000 0.834 232 D CB -0.478 40.320 40.800 -0.003 0.000 0.955 232 D HN 0.213 nan 8.370 nan 0.000 0.465 233 G N 1.254 110.026 108.800 -0.046 0.000 2.422 233 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 233 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 233 G C 1.774 176.724 174.900 0.082 0.000 1.146 233 G CA 0.792 45.878 45.100 -0.023 0.000 0.769 233 G HN 0.239 nan 8.290 nan 0.000 0.547 234 I N 1.694 122.300 120.570 0.059 0.000 2.202 234 I HA -0.124 4.045 4.170 -0.000 0.000 0.242 234 I C 3.251 179.420 176.117 0.086 0.000 1.091 234 I CA 1.392 62.778 61.300 0.142 0.000 1.368 234 I CB -1.280 36.835 38.000 0.192 0.000 1.058 234 I HN 0.262 nan 8.210 nan 0.000 0.410 235 A N 0.312 123.112 122.820 -0.035 0.000 1.969 235 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 235 A C 2.350 179.865 177.584 -0.116 0.000 1.169 235 A CA 1.621 53.534 52.037 -0.207 0.000 0.635 235 A CB -0.618 18.055 19.000 -0.546 0.000 0.810 235 A HN 0.534 nan 8.150 nan 0.000 0.445 236 E N -1.593 118.586 120.200 -0.034 0.000 2.158 236 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 236 E C 1.623 178.129 176.600 -0.157 0.000 0.982 236 E CA 0.831 57.220 56.400 -0.018 0.000 0.823 236 E CB -0.171 29.579 29.700 0.084 0.000 0.766 236 E HN 0.593 nan 8.360 nan 0.000 0.468 237 F N 0.941 120.665 119.950 -0.376 0.000 2.234 237 F HA 0.112 4.639 4.527 0.000 0.000 0.296 237 F C 1.955 177.596 175.800 -0.264 0.000 1.089 237 F CA 1.204 58.852 58.000 -0.586 0.000 1.343 237 F CB -0.338 38.380 39.000 -0.471 0.000 1.040 237 F HN 0.050 nan 8.300 nan 0.000 0.498 238 A N 0.154 122.866 122.820 -0.181 0.000 1.969 238 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 238 A C 2.010 179.489 177.584 -0.175 0.000 1.169 238 A CA 1.654 53.580 52.037 -0.185 0.000 0.635 238 A CB -1.147 17.830 19.000 -0.039 0.000 0.810 238 A HN 0.523 nan 8.150 nan 0.000 0.445 239 N N 0.403 119.038 118.700 -0.108 0.000 2.069 239 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 239 N C 1.545 176.957 175.510 -0.162 0.000 1.031 239 N CA 1.990 54.999 53.050 -0.068 0.000 0.852 239 N CB -0.416 38.072 38.487 0.001 0.000 1.018 239 N HN 0.467 nan 8.380 nan 0.000 0.423 240 L N -0.495 120.577 121.223 -0.252 0.000 2.083 240 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 240 L C 1.991 178.656 176.870 -0.342 0.000 1.083 240 L CA 0.471 55.136 54.840 -0.292 0.000 0.752 240 L CB -0.521 41.348 42.059 -0.317 0.000 0.899 240 L HN 0.254 nan 8.230 nan 0.000 0.433 241 L N -0.337 120.643 121.223 -0.405 0.000 2.017 241 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 241 L C 2.847 179.598 176.870 -0.198 0.000 1.073 241 L CA 1.814 56.456 54.840 -0.331 0.000 0.745 241 L CB -1.165 40.679 42.059 -0.358 0.000 0.894 241 L HN 0.188 nan 8.230 nan 0.000 0.432 242 S N -1.245 114.355 115.700 -0.166 0.000 2.402 242 S HA -0.113 4.357 4.470 -0.000 0.000 0.229 242 S C 1.982 176.506 174.600 -0.126 0.000 1.021 242 S CA 0.587 58.726 58.200 -0.102 0.000 0.974 242 S CB -0.133 63.022 63.200 -0.076 0.000 0.800 242 S HN 0.218 nan 8.310 nan 0.000 0.484 243 L N 1.584 122.677 121.223 -0.217 0.000 2.027 243 L HA 0.021 4.361 4.340 -0.000 0.000 0.206 243 L C 2.463 179.038 176.870 -0.493 0.000 1.074 243 L CA 1.452 56.099 54.840 -0.322 0.000 0.745 243 L CB -1.093 40.718 42.059 -0.412 0.000 0.898 243 L HN 0.186 nan 8.230 nan 0.000 0.433 244 V N -0.474 119.128 119.914 -0.521 0.000 2.233 244 V HA -0.356 3.764 4.120 -0.000 0.000 0.247 244 V C 2.615 178.675 176.094 -0.057 0.000 1.050 244 V CA 2.370 64.514 62.300 -0.261 0.000 1.010 244 V CB -1.521 30.212 31.823 -0.150 0.000 0.637 244 V HN 0.685 nan 8.190 nan 0.000 0.444 245 T N -1.085 113.444 114.554 -0.042 0.000 2.788 245 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 245 T C 1.963 176.697 174.700 0.056 0.000 1.044 245 T CA 1.549 63.669 62.100 0.033 0.000 1.139 245 T CB -0.969 67.936 68.868 0.061 0.000 0.867 245 T HN 0.514 nan 8.240 nan 0.000 0.454 246 G N 0.984 109.805 108.800 0.035 0.000 2.421 246 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 246 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 246 G C 1.736 176.698 174.900 0.103 0.000 1.171 246 G CA 1.286 46.422 45.100 0.060 0.000 0.775 246 G HN 0.501 nan 8.290 nan 0.000 0.543 247 T N 1.074 115.710 114.554 0.137 0.000 2.788 247 T HA 0.008 4.358 4.350 -0.000 0.000 0.268 247 T C 2.407 177.223 174.700 0.192 0.000 1.044 247 T CA 0.694 62.915 62.100 0.203 0.000 1.139 247 T CB -0.175 68.882 68.868 0.316 0.000 0.867 247 T HN 0.129 nan 8.240 nan 0.000 0.454 248 L N 0.292 121.608 121.223 0.155 0.000 2.141 248 L HA 0.037 4.377 4.340 -0.000 0.000 0.209 248 L C 2.861 179.822 176.870 0.151 0.000 1.094 248 L CA 1.125 56.066 54.840 0.168 0.000 0.763 248 L CB -0.654 41.482 42.059 0.128 0.000 0.908 248 L HN 0.329 nan 8.230 nan 0.000 0.437 249 G N -0.524 108.339 108.800 0.105 0.000 2.448 249 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 249 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 249 G C 1.713 176.645 174.900 0.055 0.000 1.135 249 G CA 0.115 45.252 45.100 0.062 0.000 0.784 249 G HN 0.128 nan 8.290 nan 0.000 0.543 250 K N 0.435 120.904 120.400 0.114 0.000 2.057 250 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 250 K C 2.097 178.790 176.600 0.154 0.000 1.050 250 K CA 0.842 57.220 56.287 0.151 0.000 0.935 250 K CB -0.428 32.200 32.500 0.214 0.000 0.715 250 K HN 0.347 nan 8.250 nan 0.000 0.439 251 F N 1.031 120.927 119.950 -0.090 0.000 2.134 251 F HA -0.126 4.401 4.527 0.000 0.000 0.299 251 F C 1.947 177.507 175.800 -0.400 0.000 1.097 251 F CA 1.845 59.524 58.000 -0.535 0.000 1.264 251 F CB -0.485 38.150 39.000 -0.609 0.000 1.001 251 F HN 0.107 nan 8.300 nan 0.000 0.479 252 G N -0.639 107.896 108.800 -0.442 0.000 2.448 252 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 252 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 252 G C 1.366 176.095 174.900 -0.286 0.000 1.127 252 G CA 0.877 45.709 45.100 -0.447 0.000 0.766 252 G HN 0.443 nan 8.290 nan 0.000 0.552 253 Q N 0.418 120.128 119.800 -0.151 0.000 2.137 253 Q HA 0.011 4.351 4.340 -0.000 0.000 0.198 253 Q C 1.912 177.870 176.000 -0.071 0.000 0.960 253 Q CA 1.386 57.141 55.803 -0.080 0.000 0.847 253 Q CB -0.164 28.567 28.738 -0.011 0.000 0.915 253 Q HN 0.313 nan 8.270 nan 0.000 0.448 254 D N -0.194 120.183 120.400 -0.038 0.000 2.097 254 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 254 D C 1.602 177.892 176.300 -0.017 0.000 0.989 254 D CA 1.101 55.150 54.000 0.082 0.000 0.827 254 D CB -0.028 41.012 40.800 0.401 0.000 0.966 254 D HN 0.267 nan 8.370 nan 0.000 0.456 255 I N 0.945 121.370 120.570 -0.243 0.000 2.202 255 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 255 I C 2.441 178.458 176.117 -0.168 0.000 1.091 255 I CA 0.771 61.917 61.300 -0.257 0.000 1.368 255 I CB -1.342 36.340 38.000 -0.529 0.000 1.058 255 I HN -0.096 nan 8.210 nan 0.000 0.410 256 A N 1.103 123.813 122.820 -0.183 0.000 1.917 256 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 256 A C 2.428 179.958 177.584 -0.091 0.000 1.182 256 A CA 1.604 53.565 52.037 -0.126 0.000 0.633 256 A CB -0.947 17.982 19.000 -0.118 0.000 0.819 256 A HN 0.410 nan 8.150 nan 0.000 0.448 257 L N -1.491 119.681 121.223 -0.084 0.000 2.093 257 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 257 L C 2.814 179.633 176.870 -0.086 0.000 1.085 257 L CA 1.346 56.133 54.840 -0.089 0.000 0.755 257 L CB -0.313 41.687 42.059 -0.098 0.000 0.904 257 L HN 0.425 nan 8.230 nan 0.000 0.435 258 M N -1.228 118.343 119.600 -0.049 0.000 2.319 258 M HA -0.111 4.369 4.480 -0.000 0.000 0.265 258 M C 2.302 178.592 176.300 -0.017 0.000 1.068 258 M CA 1.394 56.686 55.300 -0.013 0.000 1.118 258 M CB -0.276 32.353 32.600 0.049 0.000 1.395 258 M HN 0.283 nan 8.290 nan 0.000 0.435 259 A N -0.293 122.505 122.820 -0.036 0.000 2.016 259 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 259 A C 1.972 179.536 177.584 -0.034 0.000 1.162 259 A CA 1.263 53.280 52.037 -0.034 0.000 0.662 259 A CB -0.471 18.500 19.000 -0.049 0.000 0.812 259 A HN 0.493 nan 8.150 nan 0.000 0.450 260 E N -0.180 119.993 120.200 -0.046 0.000 2.107 260 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 260 E C 1.746 178.325 176.600 -0.036 0.000 0.982 260 E CA 0.969 57.343 56.400 -0.044 0.000 0.809 260 E CB -0.124 29.543 29.700 -0.054 0.000 0.756 260 E HN 0.697 nan 8.360 nan 0.000 0.459 261 I N -0.123 120.421 120.570 -0.043 0.000 2.162 261 I HA -0.041 4.129 4.170 -0.000 0.000 0.238 261 I C 1.630 177.749 176.117 0.004 0.000 1.076 261 I CA 0.948 62.235 61.300 -0.021 0.000 1.353 261 I CB -0.274 37.710 38.000 -0.026 0.000 1.063 261 I HN 0.278 nan 8.210 nan 0.000 0.408 262 G N 0.957 109.762 108.800 0.008 0.000 2.225 262 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 262 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 262 G C 0.768 175.684 174.900 0.027 0.000 1.060 262 G CA 0.595 45.704 45.100 0.015 0.000 0.833 262 G HN 0.507 nan 8.290 nan 0.000 0.498 263 S N -1.659 114.067 115.700 0.042 0.000 2.526 263 S HA 0.274 4.744 4.470 -0.000 0.000 0.220 263 S C 0.987 175.618 174.600 0.052 0.000 1.017 263 S CA 0.527 58.754 58.200 0.046 0.000 0.930 263 S CB 0.345 63.576 63.200 0.052 0.000 0.856 263 S HN 0.494 nan 8.310 nan 0.000 0.497 264 E N 0.659 120.897 120.200 0.063 0.000 2.693 264 E HA 0.481 4.831 4.350 -0.000 0.000 0.214 264 E C -0.563 176.081 176.600 0.073 0.000 0.990 264 E CA -0.060 56.384 56.400 0.073 0.000 1.047 264 E CB 0.900 30.659 29.700 0.098 0.000 1.039 264 E HN 0.481 nan 8.360 nan 0.000 0.475 265 I N 0.465 121.069 120.570 0.057 0.000 3.006 265 I HA 0.378 4.548 4.170 -0.000 0.000 0.306 265 I C -1.593 174.546 176.117 0.036 0.000 1.250 265 I CA -0.907 60.426 61.300 0.054 0.000 0.996 265 I CB 2.296 40.327 38.000 0.052 0.000 1.261 265 I HN -0.166 nan 8.210 nan 0.000 0.442 266 R N 5.731 126.251 120.500 0.034 0.000 2.561 266 R HA 0.698 5.038 4.340 -0.000 0.000 0.297 266 R C -1.634 174.676 176.300 0.017 0.000 0.969 266 R CA -0.660 55.454 56.100 0.022 0.000 0.879 266 R CB 2.221 32.535 30.300 0.023 0.000 1.178 266 R HN 0.452 nan 8.270 nan 0.000 0.445 267 L N 2.142 123.368 121.223 0.005 0.000 2.346 267 L HA 0.463 4.803 4.340 -0.000 0.000 0.276 267 L C 0.445 177.314 176.870 -0.002 0.000 1.006 267 L CA -0.688 54.151 54.840 -0.002 0.000 0.817 267 L CB 2.148 44.197 42.059 -0.017 0.000 1.272 267 L HN 0.787 nan 8.230 nan 0.000 0.421 282 P HA 0.380 nan 4.420 nan 0.000 0.211 282 P C 1.115 178.361 177.300 -0.091 0.000 1.856 282 P CA -0.041 63.010 63.100 -0.081 0.000 0.962 282 P CB 0.430 32.075 31.700 -0.090 0.000 1.785 283 V N 0.078 119.943 119.914 -0.083 0.000 2.282 283 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 283 V C 2.168 178.192 176.094 -0.116 0.000 1.057 283 V CA 1.981 64.226 62.300 -0.092 0.000 1.032 283 V CB -0.948 30.822 31.823 -0.090 0.000 0.645 283 V HN 0.304 nan 8.190 nan 0.000 0.447 284 N N 0.428 119.057 118.700 -0.118 0.000 2.104 284 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 284 N C 1.909 177.335 175.510 -0.140 0.000 1.024 284 N CA 1.819 54.794 53.050 -0.126 0.000 0.853 284 N CB -0.637 37.790 38.487 -0.100 0.000 1.008 284 N HN 0.523 nan 8.380 nan 0.000 0.424 285 A N 1.290 124.008 122.820 -0.170 0.000 1.883 285 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 285 A C 2.137 179.628 177.584 -0.155 0.000 1.186 285 A CA 1.556 53.458 52.037 -0.225 0.000 0.624 285 A CB -0.627 18.222 19.000 -0.251 0.000 0.822 285 A HN 0.350 nan 8.150 nan 0.000 0.444 286 E N -0.971 119.160 120.200 -0.115 0.000 2.085 286 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 286 E C 2.127 178.700 176.600 -0.046 0.000 0.994 286 E CA 1.653 58.009 56.400 -0.072 0.000 0.801 286 E CB -0.310 29.354 29.700 -0.059 0.000 0.743 286 E HN 0.631 nan 8.360 nan 0.000 0.453 287 T N 1.647 116.159 114.554 -0.070 0.000 2.759 287 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 287 T C 1.937 176.644 174.700 0.011 0.000 1.042 287 T CA 0.851 62.916 62.100 -0.057 0.000 1.140 287 T CB -0.198 68.543 68.868 -0.212 0.000 0.864 287 T HN 0.104 nan 8.240 nan 0.000 0.455 288 L N 0.643 121.856 121.223 -0.016 0.000 2.046 288 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 288 L C 2.656 179.551 176.870 0.042 0.000 1.077 288 L CA 0.941 55.793 54.840 0.021 0.000 0.747 288 L CB -0.675 41.376 42.059 -0.014 0.000 0.896 288 L HN 0.165 nan 8.230 nan 0.000 0.432 289 V N -0.807 119.116 119.914 0.015 0.000 2.343 289 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 289 V C 2.528 178.661 176.094 0.065 0.000 1.051 289 V CA 2.252 64.570 62.300 0.030 0.000 1.036 289 V CB -0.782 31.042 31.823 0.003 0.000 0.654 289 V HN 0.471 nan 8.190 nan 0.000 0.451 290 T N 0.514 115.114 114.554 0.077 0.000 2.684 290 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 290 T C 1.862 176.659 174.700 0.161 0.000 1.036 290 T CA 1.623 63.789 62.100 0.110 0.000 1.148 290 T CB -0.299 68.650 68.868 0.135 0.000 0.863 290 T HN 0.308 nan 8.240 nan 0.000 0.436 291 L N 0.476 121.806 121.223 0.178 0.000 2.217 291 L HA 0.026 4.366 4.340 -0.000 0.000 0.211 291 L C 2.941 179.951 176.870 0.233 0.000 1.107 291 L CA 0.731 55.711 54.840 0.234 0.000 0.783 291 L CB -0.609 41.586 42.059 0.227 0.000 0.919 291 L HN 0.229 nan 8.230 nan 0.000 0.442 292 A N 0.620 123.532 122.820 0.153 0.000 1.851 292 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 292 A C 2.362 180.014 177.584 0.113 0.000 1.195 292 A CA 1.529 53.635 52.037 0.115 0.000 0.622 292 A CB -0.484 18.566 19.000 0.083 0.000 0.831 292 A HN 0.322 nan 8.150 nan 0.000 0.444 293 R N -1.893 118.674 120.500 0.112 0.000 2.189 293 R HA -0.071 4.269 4.340 -0.000 0.000 0.223 293 R C 1.929 178.296 176.300 0.111 0.000 1.092 293 R CA 1.203 57.355 56.100 0.087 0.000 0.989 293 R CB -0.534 29.808 30.300 0.070 0.000 0.876 293 R HN 0.605 nan 8.270 nan 0.000 0.457 294 F N 2.409 122.375 119.950 0.027 0.000 2.031 294 F HA -0.188 4.339 4.527 -0.000 0.000 0.295 294 F C 1.764 177.581 175.800 0.029 0.000 1.133 294 F CA 1.685 59.701 58.000 0.027 0.000 1.188 294 F CB -0.509 38.520 39.000 0.050 0.000 0.974 294 F HN -0.053 nan 8.300 nan 0.000 0.473 295 N N -0.174 118.557 118.700 0.051 0.000 2.223 295 N HA -0.157 4.583 4.740 -0.000 0.000 0.185 295 N C 1.848 177.296 175.510 -0.104 0.000 1.016 295 N CA 0.709 53.714 53.050 -0.076 0.000 0.863 295 N CB -0.288 38.230 38.487 0.052 0.000 0.983 295 N HN 0.407 nan 8.380 nan 0.000 0.429 296 A N 0.421 123.210 122.820 -0.052 0.000 2.015 296 A HA -0.050 4.269 4.320 -0.000 0.000 0.219 296 A C 2.269 179.806 177.584 -0.079 0.000 1.163 296 A CA 0.910 52.917 52.037 -0.050 0.000 0.646 296 A CB -0.286 18.705 19.000 -0.015 0.000 0.806 296 A HN 0.095 nan 8.150 nan 0.000 0.448 297 V N -0.244 119.596 119.914 -0.123 0.000 2.346 297 V HA -0.166 3.954 4.120 -0.000 0.000 0.244 297 V C 2.551 178.538 176.094 -0.180 0.000 1.037 297 V CA 1.711 63.925 62.300 -0.143 0.000 1.029 297 V CB -0.566 31.164 31.823 -0.156 0.000 0.663 297 V HN 0.530 nan 8.190 nan 0.000 0.454 298 Q N -0.655 118.970 119.800 -0.293 0.000 2.224 298 Q HA -0.102 4.238 4.340 -0.000 0.000 0.203 298 Q C 2.152 178.083 176.000 -0.114 0.000 0.970 298 Q CA 1.068 56.712 55.803 -0.265 0.000 0.865 298 Q CB -0.589 27.900 28.738 -0.416 0.000 0.922 298 Q HN 0.540 nan 8.270 nan 0.000 0.445 299 I N 0.964 121.488 120.570 -0.077 0.000 2.315 299 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 299 I C 2.255 178.433 176.117 0.101 0.000 1.125 299 I CA 1.288 62.601 61.300 0.022 0.000 1.392 299 I CB -0.584 37.418 38.000 0.004 0.000 1.065 299 I HN 0.066 nan 8.210 nan 0.000 0.424 300 S N -0.101 115.610 115.700 0.019 0.000 2.383 300 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 300 S C 2.314 176.949 174.600 0.058 0.000 1.026 300 S CA 1.074 59.293 58.200 0.031 0.000 0.981 300 S CB -0.464 62.725 63.200 -0.018 0.000 0.818 300 S HN 0.588 nan 8.310 nan 0.000 0.472 301 A N 1.549 124.382 122.820 0.021 0.000 1.892 301 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 301 A C 2.142 179.751 177.584 0.042 0.000 1.188 301 A CA 1.753 53.801 52.037 0.018 0.000 0.631 301 A CB -0.931 18.065 19.000 -0.006 0.000 0.822 301 A HN 0.577 nan 8.150 nan 0.000 0.447 302 L N -1.568 119.685 121.223 0.050 0.000 2.201 302 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 302 L C 2.494 179.337 176.870 -0.045 0.000 1.105 302 L CA 1.051 55.899 54.840 0.013 0.000 0.775 302 L CB -0.532 41.524 42.059 -0.004 0.000 0.913 302 L HN 0.477 nan 8.230 nan 0.000 0.440 303 H N -0.655 118.425 119.070 0.016 0.000 2.448 303 H HA -0.011 4.545 4.556 -0.000 0.000 0.292 303 H C 2.030 177.368 175.328 0.016 0.000 1.035 303 H CA 0.745 56.803 56.048 0.016 0.000 1.349 303 H CB 0.381 30.146 29.762 0.004 0.000 1.425 303 H HN 0.381 nan 8.280 nan 0.000 0.539 304 Q N 0.402 120.272 119.800 0.115 0.000 2.167 304 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 304 Q C 2.146 178.172 176.000 0.044 0.000 0.970 304 Q CA 0.600 56.440 55.803 0.063 0.000 0.855 304 Q CB -0.149 28.613 28.738 0.039 0.000 0.911 304 Q HN 0.210 nan 8.270 nan 0.000 0.438 305 S N 0.946 116.670 115.700 0.039 0.000 2.555 305 S HA 0.042 4.512 4.470 -0.000 0.000 0.230 305 S C 1.869 176.493 174.600 0.041 0.000 0.978 305 S CA 0.151 58.374 58.200 0.039 0.000 0.934 305 S CB -0.076 63.154 63.200 0.050 0.000 0.766 305 S HN 0.286 nan 8.310 nan 0.000 0.533 306 L N 0.818 122.059 121.223 0.029 0.000 2.141 306 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 306 L C 0.489 177.380 176.870 0.035 0.000 1.094 306 L CA 0.553 55.410 54.840 0.028 0.000 0.763 306 L CB -0.302 41.771 42.059 0.024 0.000 0.908 306 L HN 0.106 nan 8.230 nan 0.000 0.437 307 V N 1.527 121.461 119.914 0.033 0.000 2.381 307 V HA 0.035 4.155 4.120 -0.000 0.000 0.257 307 V C -0.009 176.099 176.094 0.023 0.000 1.057 307 V CA 0.299 62.615 62.300 0.026 0.000 1.013 307 V CB 0.213 32.049 31.823 0.022 0.000 1.069 307 V HN 0.306 nan 8.190 nan 0.000 0.484 308 Q N 4.018 123.832 119.800 0.022 0.000 2.397 308 Q HA 0.268 4.608 4.340 -0.000 0.000 0.260 308 Q C -0.087 175.915 176.000 0.004 0.000 1.002 308 Q CA -0.500 55.312 55.803 0.015 0.000 0.716 308 Q CB 1.943 30.693 28.738 0.020 0.000 1.258 308 Q HN 0.842 nan 8.270 nan 0.000 0.477 309 E N 3.622 123.822 120.200 -0.000 0.000 2.373 309 E HA 0.081 4.431 4.350 -0.000 0.000 0.263 309 E C -0.164 176.429 176.600 -0.012 0.000 1.073 309 E CA 0.140 56.538 56.400 -0.004 0.000 0.894 309 E CB 1.043 30.742 29.700 -0.003 0.000 1.008 309 E HN 0.629 nan 8.360 nan 0.000 0.420 310 Q N 0.587 120.381 119.800 -0.010 0.000 1.362 310 Q HA -0.302 4.038 4.340 -0.000 0.000 0.377 310 Q C 0.794 176.782 176.000 -0.020 0.000 0.972 310 Q CA 1.842 57.637 55.803 -0.014 0.000 0.658 310 Q CB -1.105 27.624 28.738 -0.016 0.000 4.537 310 Q HN 0.695 nan 8.270 nan 0.000 0.581 311 E N 0.585 120.769 120.200 -0.027 0.000 2.299 311 E HA 0.148 4.498 4.350 -0.000 0.000 0.193 311 E C 0.075 176.637 176.600 -0.064 0.000 0.998 311 E CA 0.814 57.197 56.400 -0.027 0.000 0.851 311 E CB 0.313 30.000 29.700 -0.023 0.000 0.795 311 E HN 0.253 nan 8.360 nan 0.000 0.492 312 R N -0.508 119.938 120.500 -0.091 0.000 2.678 312 R HA 0.238 4.578 4.340 -0.000 0.000 0.267 312 R C -1.666 174.583 176.300 -0.084 0.000 1.173 312 R CA -0.136 55.869 56.100 -0.159 0.000 1.061 312 R CB 1.183 31.334 30.300 -0.248 0.000 1.262 312 R HN -0.007 nan 8.270 nan 0.000 0.427 313 S N 2.262 117.926 115.700 -0.061 0.000 2.474 313 S HA 0.369 4.839 4.470 -0.000 0.000 0.321 313 S C 0.983 175.615 174.600 0.054 0.000 1.080 313 S CA 0.037 58.235 58.200 -0.004 0.000 1.106 313 S CB 1.407 64.608 63.200 0.001 0.000 0.984 313 S HN 0.780 nan 8.310 nan 0.000 0.464 314 G N 3.756 112.589 108.800 0.055 0.000 2.402 314 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.216 314 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.216 314 G C 1.543 176.414 174.900 -0.048 0.000 1.162 314 G CA 0.793 45.926 45.100 0.055 0.000 0.777 314 G HN 0.930 nan 8.290 nan 0.000 0.539 315 A N 0.848 123.645 122.820 -0.038 0.000 1.883 315 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 315 A C 2.677 180.223 177.584 -0.063 0.000 1.186 315 A CA 2.213 54.214 52.037 -0.060 0.000 0.624 315 A CB -1.021 17.959 19.000 -0.033 0.000 0.822 315 A HN 0.511 nan 8.150 nan 0.000 0.444 316 G N -2.149 106.643 108.800 -0.015 0.000 2.396 316 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.214 316 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.214 316 G C 1.354 176.270 174.900 0.026 0.000 1.166 316 G CA 0.922 46.027 45.100 0.008 0.000 0.793 316 G HN 0.592 nan 8.290 nan 0.000 0.533 317 W N 1.490 122.663 121.300 -0.212 0.000 2.335 317 W HA -0.005 4.655 4.660 -0.000 0.000 0.311 317 W C 2.516 178.651 176.519 -0.641 0.000 1.213 317 W CA 1.296 58.457 57.345 -0.306 0.000 1.274 317 W CB -0.380 28.904 29.460 -0.293 0.000 1.148 317 W HN 0.167 nan 8.180 nan 0.000 0.498 318 M N -0.299 118.822 119.600 -0.799 0.000 2.374 318 M HA -0.180 4.300 4.480 -0.000 0.000 0.264 318 M C 2.210 178.239 176.300 -0.452 0.000 1.067 318 M CA 0.990 55.596 55.300 -1.156 0.000 1.103 318 M CB -0.646 31.426 32.600 -0.881 0.000 1.402 318 M HN 0.016 nan 8.290 nan 0.000 0.444 319 L N 0.596 121.681 121.223 -0.230 0.000 2.046 319 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 319 L C 2.104 178.965 176.870 -0.014 0.000 1.077 319 L CA 1.737 56.528 54.840 -0.080 0.000 0.747 319 L CB -0.307 41.729 42.059 -0.039 0.000 0.896 319 L HN 0.387 nan 8.230 nan 0.000 0.432 320 E N -0.887 119.315 120.200 0.003 0.000 2.153 320 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 320 E C 1.949 178.683 176.600 0.223 0.000 0.988 320 E CA 1.276 57.751 56.400 0.125 0.000 0.811 320 E CB -0.206 29.625 29.700 0.217 0.000 0.746 320 E HN 0.550 nan 8.360 nan 0.000 0.466 321 W N 0.715 121.993 121.300 -0.037 0.000 2.358 321 W HA -0.070 4.590 4.660 0.000 0.000 0.303 321 W C 2.020 178.510 176.519 -0.049 0.000 1.208 321 W CA 0.304 57.608 57.345 -0.069 0.000 1.274 321 W CB -1.002 28.362 29.460 -0.160 0.000 1.138 321 W HN 0.112 nan 8.180 nan 0.000 0.515 322 L N 0.170 121.512 121.223 0.198 0.000 2.201 322 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 322 L C 2.431 179.344 176.870 0.072 0.000 1.105 322 L CA 2.396 57.300 54.840 0.106 0.000 0.775 322 L CB -1.200 40.896 42.059 0.062 0.000 0.913 322 L HN 0.085 nan 8.230 nan 0.000 0.440 323 T N -5.428 109.166 114.554 0.068 0.000 3.056 323 T HA 0.029 4.379 4.350 -0.000 0.000 0.243 323 T C 1.712 176.433 174.700 0.035 0.000 0.995 323 T CA 0.268 62.392 62.100 0.040 0.000 1.091 323 T CB -0.603 68.273 68.868 0.013 0.000 0.990 323 T HN 0.025 nan 8.240 nan 0.000 0.464 324 L N 2.883 124.142 121.223 0.060 0.000 2.012 324 L HA 0.166 4.506 4.340 -0.000 0.000 0.210 324 L C -0.978 175.867 176.870 -0.041 0.000 1.073 324 L CA 1.939 56.819 54.840 0.067 0.000 0.748 324 L CB -1.215 40.947 42.059 0.172 0.000 0.891 324 L HN 0.121 nan 8.230 nan 0.000 0.431 325 P HA -0.185 nan 4.420 nan 0.000 0.219 325 P C 1.351 178.377 177.300 -0.458 0.000 1.146 325 P CA 1.436 64.075 63.100 -0.767 0.000 0.808 325 P CB -0.079 31.025 31.700 -0.994 0.000 0.779 326 Q N -1.545 118.168 119.800 -0.146 0.000 2.123 326 Q HA -0.013 4.327 4.340 -0.000 0.000 0.199 326 Q C 2.149 178.222 176.000 0.122 0.000 0.966 326 Q CA 1.079 56.910 55.803 0.048 0.000 0.845 326 Q CB -0.419 28.521 28.738 0.337 0.000 0.907 326 Q HN 0.329 nan 8.270 nan 0.000 0.439 327 M N 0.359 120.014 119.600 0.092 0.000 2.117 327 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 327 M C 2.455 178.750 176.300 -0.007 0.000 1.065 327 M CA 1.306 56.648 55.300 0.070 0.000 1.114 327 M CB -0.485 32.116 32.600 0.001 0.000 1.361 327 M HN 0.228 nan 8.290 nan 0.000 0.408 328 V N -1.491 118.408 119.914 -0.025 0.000 2.667 328 V HA -0.131 3.989 4.120 -0.000 0.000 0.252 328 V C 1.844 177.907 176.094 -0.052 0.000 1.065 328 V CA 2.153 64.464 62.300 0.019 0.000 1.083 328 V CB -0.826 31.138 31.823 0.236 0.000 0.692 328 V HN 0.390 nan 8.190 nan 0.000 0.468 329 T N 0.891 115.319 114.554 -0.210 0.000 2.942 329 T HA 0.163 4.513 4.350 -0.000 0.000 0.265 329 T C 2.164 176.529 174.700 -0.558 0.000 1.062 329 T CA 1.412 63.248 62.100 -0.439 0.000 1.139 329 T CB -0.383 68.031 68.868 -0.758 0.000 0.883 329 T HN 0.735 nan 8.240 nan 0.000 0.468 330 A N 1.691 124.280 122.820 -0.384 0.000 1.877 330 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 330 A C 2.526 180.124 177.584 0.024 0.000 1.186 330 A CA 2.079 54.101 52.037 -0.025 0.000 0.620 330 A CB -1.256 17.933 19.000 0.315 0.000 0.822 330 A HN 0.464 nan 8.150 nan 0.000 0.443 331 T N -0.366 114.182 114.554 -0.010 0.000 2.821 331 T HA 0.004 4.354 4.350 -0.000 0.000 0.267 331 T C 1.957 176.657 174.700 0.001 0.000 1.046 331 T CA 1.277 63.374 62.100 -0.004 0.000 1.139 331 T CB -0.574 68.268 68.868 -0.044 0.000 0.871 331 T HN 0.576 nan 8.240 nan 0.000 0.454 332 G N 1.104 109.890 108.800 -0.023 0.000 2.418 332 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 332 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 332 G C 1.695 176.597 174.900 0.003 0.000 1.158 332 G CA 1.324 46.419 45.100 -0.008 0.000 0.771 332 G HN 0.441 nan 8.290 nan 0.000 0.545 333 T N 0.382 114.934 114.554 -0.004 0.000 2.857 333 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 333 T C 2.653 177.401 174.700 0.080 0.000 1.048 333 T CA 1.322 63.463 62.100 0.068 0.000 1.139 333 T CB -0.238 68.743 68.868 0.188 0.000 0.874 333 T HN 0.273 nan 8.240 nan 0.000 0.455 334 S N 0.818 116.569 115.700 0.086 0.000 2.374 334 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 334 S C 1.964 176.604 174.600 0.067 0.000 1.037 334 S CA 1.040 59.290 58.200 0.084 0.000 1.024 334 S CB -0.475 62.775 63.200 0.084 0.000 0.861 334 S HN 0.376 nan 8.310 nan 0.000 0.456 335 L N 0.295 121.551 121.223 0.054 0.000 2.017 335 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 335 L C 2.368 179.267 176.870 0.047 0.000 1.073 335 L CA 0.804 55.675 54.840 0.051 0.000 0.745 335 L CB -0.439 41.646 42.059 0.044 0.000 0.894 335 L HN 0.298 nan 8.230 nan 0.000 0.432 336 L N -0.872 120.373 121.223 0.038 0.000 2.012 336 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 336 L C 2.370 179.257 176.870 0.027 0.000 1.073 336 L CA 1.548 56.405 54.840 0.029 0.000 0.748 336 L CB -0.499 41.575 42.059 0.026 0.000 0.891 336 L HN -0.032 nan 8.230 nan 0.000 0.431 337 V N -0.813 119.116 119.914 0.024 0.000 2.515 337 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 337 V C 2.571 178.686 176.094 0.035 0.000 1.058 337 V CA 1.422 63.724 62.300 0.004 0.000 1.064 337 V CB -1.026 30.779 31.823 -0.029 0.000 0.675 337 V HN 0.511 nan 8.190 nan 0.000 0.461 338 A N -0.227 122.638 122.820 0.075 0.000 1.968 338 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 338 A C 2.165 179.824 177.584 0.125 0.000 1.169 338 A CA 1.729 53.857 52.037 0.152 0.000 0.638 338 A CB -0.386 18.711 19.000 0.163 0.000 0.812 338 A HN 0.505 nan 8.150 nan 0.000 0.446 339 E N -0.144 120.104 120.200 0.079 0.000 2.150 339 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 339 E C 2.160 178.800 176.600 0.067 0.000 0.985 339 E CA 1.077 57.525 56.400 0.079 0.000 0.814 339 E CB -0.170 29.581 29.700 0.084 0.000 0.752 339 E HN 0.541 nan 8.360 nan 0.000 0.466 340 R N -0.501 120.027 120.500 0.047 0.000 2.119 340 R HA -0.049 4.291 4.340 -0.000 0.000 0.222 340 R C 2.144 178.458 176.300 0.024 0.000 1.088 340 R CA 0.753 56.869 56.100 0.027 0.000 0.984 340 R CB -0.185 30.118 30.300 0.004 0.000 0.884 340 R HN 0.223 nan 8.270 nan 0.000 0.447 341 L N 0.555 121.798 121.223 0.033 0.000 2.046 341 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 341 L C 2.132 179.042 176.870 0.066 0.000 1.077 341 L CA 2.088 56.941 54.840 0.021 0.000 0.747 341 L CB -0.563 41.492 42.059 -0.007 0.000 0.896 341 L HN 0.138 nan 8.230 nan 0.000 0.432 342 A N -0.793 122.102 122.820 0.125 0.000 2.015 342 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 342 A C 2.376 180.004 177.584 0.074 0.000 1.163 342 A CA 1.261 53.373 52.037 0.125 0.000 0.646 342 A CB -0.948 18.107 19.000 0.091 0.000 0.806 342 A HN 0.528 nan 8.150 nan 0.000 0.448 343 A N -0.814 122.041 122.820 0.058 0.000 2.070 343 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 343 A C 2.010 179.614 177.584 0.033 0.000 1.159 343 A CA 1.529 53.592 52.037 0.044 0.000 0.656 343 A CB -0.350 18.674 19.000 0.039 0.000 0.800 343 A HN 0.654 nan 8.150 nan 0.000 0.453 344 Q N -0.807 119.010 119.800 0.028 0.000 2.376 344 Q HA 0.224 4.564 4.340 -0.000 0.000 0.206 344 Q C -0.180 175.833 176.000 0.023 0.000 0.921 344 Q CA 0.000 55.813 55.803 0.016 0.000 0.911 344 Q CB 0.137 28.873 28.738 -0.003 0.000 1.032 344 Q HN 0.668 nan 8.270 nan 0.000 0.510 345 I N 2.408 123.002 120.570 0.040 0.000 2.372 345 I HA -0.044 4.126 4.170 -0.000 0.000 0.298 345 I C 0.075 176.224 176.117 0.054 0.000 1.137 345 I CA -0.201 61.131 61.300 0.053 0.000 1.314 345 I CB 0.459 38.513 38.000 0.089 0.000 1.444 345 I HN -0.001 nan 8.210 nan 0.000 0.541 346 D N 4.624 125.049 120.400 0.042 0.000 2.249 346 D HA 0.055 4.695 4.640 -0.000 0.000 0.205 346 D C 0.856 177.181 176.300 0.042 0.000 0.962 346 D CA 0.964 54.986 54.000 0.037 0.000 0.860 346 D CB 0.315 41.132 40.800 0.027 0.000 0.955 346 D HN 0.430 nan 8.370 nan 0.000 0.505 347 R N -0.138 120.393 120.500 0.050 0.000 2.604 347 R HA 0.483 4.823 4.340 -0.000 0.000 0.270 347 R C -1.717 174.627 176.300 0.073 0.000 1.052 347 R CA -0.510 55.623 56.100 0.055 0.000 0.902 347 R CB 1.295 31.621 30.300 0.044 0.000 1.233 347 R HN -0.072 nan 8.270 nan 0.000 0.455 348 L N 2.102 123.377 121.223 0.085 0.000 2.319 348 L HA 0.764 5.104 4.340 -0.000 0.000 0.267 348 L C 0.273 177.192 176.870 0.083 0.000 1.011 348 L CA -0.235 54.669 54.840 0.107 0.000 0.818 348 L CB 2.117 44.265 42.059 0.149 0.000 1.316 348 L HN 0.965 nan 8.230 nan 0.000 0.432 349 G N 0.755 109.606 108.800 0.085 0.000 2.758 349 G HA2 0.132 4.092 3.960 -0.000 0.000 0.686 349 G HA3 0.132 4.092 3.960 -0.000 0.000 0.686 349 G C -0.718 174.217 174.900 0.058 0.000 1.389 349 G CA -0.337 44.804 45.100 0.067 0.000 0.845 349 G HN 0.959 nan 8.290 nan 0.000 0.572 350 A N 0.000 122.850 122.820 0.050 0.000 2.254 350 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 350 A CA 0.000 52.063 52.037 0.043 0.000 0.836 350 A CB 0.000 19.024 19.000 0.040 0.000 0.831 350 A HN 0.000 nan 8.150 nan 0.000 0.486