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 2pwf_1_B DATA FIRST_RESID 4 DATA SEQUENCE APWWKSAVFY QVYPRSFKDT NGDGIGDFKG LTEKLDYLKG LGIDAIWINP DATA SEQUENCE HYASPNTDNG YDISDYREVM KEYGTMEDFD RLMAELKKRG MRLMVDVVIN DATA SEQUENCE HSSDQHEWFK SSRASKDNPY RDYYFWRDGK DGHEPNNYPS FFGGSAWEKD DATA SEQUENCE PVTGQYYLHY FGRQQPDLNW DTPKLREELY AMLRFWLDKG VSGMRFATVA DATA SEQUENCE TYSKTPGFPD LTPEQMKNFA EAYTQGPNLH RYLQEMHEKV FDHYDAVTAG DATA SEQUENCE EIFGAPLNQV PLFIDSRRKE LDMAFTFDLI RYDRALDRWH TIPRTLADFR DATA SEQUENCE QTIDKVDAIA GEYGWNTFFL GNHDNPRAVS HFGDDRPQWR EASAKALATV DATA SEQUENCE TLTQRGTPFI FQGDELGMTN YPFKTLQDFD DIEVKGFFQD YVETGKATAE DATA SEQUENCE ELLTNVALTS RDNARTPFQW DDSANAGFTT GKPWLKVNPN YTEINAAREI DATA SEQUENCE GDPKSVYSFY RNLISIRHET PALSTGSYRD IDPSNADVYA YTRSQDGETY DATA SEQUENCE LVVVNFKAEP RSFTLPDGMH IAETLIESSS PAAPAAGAAS LELQPWQSGI DATA SEQUENCE YKVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.311 177.584 -0.455 0.000 1.274 4 A CA 0.000 51.792 52.037 -0.409 0.000 0.836 4 A CB 0.000 18.775 19.000 -0.375 0.000 0.831 5 P HA 0.143 nan 4.420 nan 0.000 0.270 5 P C 1.358 178.274 177.300 -0.640 0.000 1.227 5 P CA -0.420 62.247 63.100 -0.721 0.000 0.788 5 P CB 0.329 31.221 31.700 -1.346 0.000 0.926 6 W N 1.829 122.962 121.300 -0.278 0.000 2.342 6 W HA -0.155 4.503 4.660 -0.002 0.000 0.297 6 W C 1.536 178.053 176.519 -0.002 0.000 1.213 6 W CA 1.149 58.441 57.345 -0.089 0.000 1.251 6 W CB -1.665 27.821 29.460 0.043 0.000 1.136 6 W HN 0.537 nan 8.180 nan 0.000 0.526 7 W N 1.783 122.385 121.300 -1.164 0.000 2.374 7 W HA -0.029 4.629 4.660 -0.002 0.000 0.288 7 W C 1.590 177.913 176.519 -0.327 0.000 1.218 7 W CA 1.014 57.791 57.345 -0.947 0.000 1.245 7 W CB -1.455 27.336 29.460 -1.115 0.000 1.126 7 W HN -0.017 nan 8.180 nan 0.000 0.545 8 K N 1.154 121.148 120.400 -0.676 0.000 2.283 8 K HA -0.085 4.233 4.320 -0.002 0.000 0.202 8 K C 1.892 178.430 176.600 -0.104 0.000 1.048 8 K CA 1.718 57.629 56.287 -0.626 0.000 0.948 8 K CB -0.162 31.503 32.500 -1.392 0.000 0.742 8 K HN 0.146 nan 8.250 nan 0.000 0.458 9 S N -0.825 114.845 115.700 -0.051 0.000 2.650 9 S HA 0.340 4.808 4.470 -0.002 0.000 0.240 9 S C 0.355 175.086 174.600 0.218 0.000 1.007 9 S CA -0.748 57.511 58.200 0.098 0.000 0.984 9 S CB 0.616 63.844 63.200 0.046 0.000 0.910 9 S HN 0.157 nan 8.310 nan 0.000 0.509 10 A N 1.101 124.084 122.820 0.271 0.000 2.304 10 A HA 0.718 5.036 4.320 -0.002 0.000 0.271 10 A C -0.247 177.542 177.584 0.343 0.000 1.091 10 A CA -0.506 51.734 52.037 0.339 0.000 0.812 10 A CB 0.777 20.011 19.000 0.391 0.000 1.056 10 A HN 0.427 nan 8.150 nan 0.000 0.489 11 V N 2.195 122.276 119.914 0.278 0.000 2.357 11 V HA 0.373 4.491 4.120 -0.002 0.000 0.284 11 V C -0.937 175.267 176.094 0.183 0.000 1.018 11 V CA -0.115 62.325 62.300 0.233 0.000 0.841 11 V CB 0.516 32.420 31.823 0.137 0.000 0.991 11 V HN 0.696 nan 8.190 nan 0.000 0.437 12 F N 4.127 124.027 119.950 -0.083 0.000 2.377 12 F HA 0.550 5.076 4.527 -0.002 0.000 0.328 12 F C -0.249 175.615 175.800 0.107 0.000 1.094 12 F CA -0.445 57.459 58.000 -0.160 0.000 1.093 12 F CB 1.242 39.652 39.000 -0.984 0.000 1.214 12 F HN 0.445 nan 8.300 nan 0.000 0.518 13 Y N 2.234 122.700 120.300 0.278 0.000 2.391 13 Y HA 0.319 4.868 4.550 -0.002 0.000 0.341 13 Y C -0.700 175.383 175.900 0.305 0.000 0.965 13 Y CA -0.858 57.396 58.100 0.256 0.000 1.067 13 Y CB 1.364 39.899 38.460 0.125 0.000 1.199 13 Y HN 0.552 nan 8.280 nan 0.000 0.450 14 Q N 5.310 125.205 119.800 0.158 0.000 2.314 14 Q HA 0.591 4.930 4.340 -0.002 0.000 0.259 14 Q C -1.865 173.996 176.000 -0.232 0.000 0.951 14 Q CA -0.687 55.156 55.803 0.066 0.000 0.909 14 Q CB 1.309 30.119 28.738 0.120 0.000 1.236 14 Q HN 0.628 nan 8.270 nan 0.000 0.444 15 V N 5.230 125.012 119.914 -0.220 0.000 2.384 15 V HA 0.175 4.293 4.120 -0.002 0.000 0.287 15 V C -1.036 174.914 176.094 -0.239 0.000 1.020 15 V CA -0.679 61.417 62.300 -0.340 0.000 0.850 15 V CB 1.123 32.691 31.823 -0.425 0.000 0.987 15 V HN 0.712 nan 8.190 nan 0.000 0.436 16 Y N 8.649 128.799 120.300 -0.249 0.000 2.594 16 Y HA 0.379 4.928 4.550 -0.002 0.000 0.342 16 Y C -1.779 174.071 175.900 -0.084 0.000 1.010 16 Y CA -2.477 55.554 58.100 -0.114 0.000 1.270 16 Y CB 1.501 40.026 38.460 0.108 0.000 1.125 16 Y HN 0.533 nan 8.280 nan 0.000 0.513 17 P HA -0.278 nan 4.420 nan 0.000 0.216 17 P C 1.483 178.579 177.300 -0.340 0.000 1.154 17 P CA 1.866 64.689 63.100 -0.462 0.000 0.865 17 P CB 0.155 31.220 31.700 -1.059 0.000 0.789 18 R N -0.288 119.963 120.500 -0.416 0.000 2.154 18 R HA -0.103 4.236 4.340 -0.002 0.000 0.248 18 R C 0.842 177.334 176.300 0.319 0.000 1.155 18 R CA 1.867 57.885 56.100 -0.138 0.000 0.979 18 R CB -0.378 29.661 30.300 -0.433 0.000 0.869 18 R HN 0.118 nan 8.270 nan 0.000 0.452 19 S N -0.648 115.343 115.700 0.485 0.000 2.754 19 S HA 0.137 4.605 4.470 -0.002 0.000 0.247 19 S C -0.011 174.875 174.600 0.478 0.000 1.031 19 S CA -0.694 57.809 58.200 0.505 0.000 1.014 19 S CB 0.295 63.817 63.200 0.538 0.000 0.918 19 S HN 0.232 nan 8.310 nan 0.000 0.519 20 F N 2.745 122.952 119.950 0.428 0.000 2.202 20 F HA 0.517 5.042 4.527 -0.002 0.000 0.279 20 F C 0.457 176.717 175.800 0.767 0.000 1.077 20 F CA 0.648 58.914 58.000 0.442 0.000 1.193 20 F CB 0.256 39.395 39.000 0.231 0.000 1.090 20 F HN -0.032 nan 8.300 nan 0.000 0.516 21 K N 0.736 121.425 120.400 0.482 0.000 2.619 21 K HA 0.217 4.536 4.320 -0.002 0.000 0.251 21 K C -2.032 174.485 176.600 -0.138 0.000 0.987 21 K CA -0.524 55.823 56.287 0.100 0.000 0.844 21 K CB 0.968 33.282 32.500 -0.309 0.000 1.237 21 K HN 0.049 nan 8.250 nan 0.000 0.447 22 D N 1.849 121.937 120.400 -0.519 0.000 2.256 22 D HA 0.239 4.878 4.640 -0.002 0.000 0.250 22 D C 0.117 176.234 176.300 -0.304 0.000 1.093 22 D CA -0.150 53.580 54.000 -0.450 0.000 0.882 22 D CB 1.427 41.800 40.800 -0.712 0.000 1.185 22 D HN 0.612 nan 8.370 nan 0.000 0.437 23 T N -0.114 114.327 114.554 -0.188 0.000 3.091 23 T HA 0.118 4.466 4.350 -0.002 0.000 0.277 23 T C 0.528 175.164 174.700 -0.107 0.000 0.996 23 T CA -0.539 61.472 62.100 -0.148 0.000 0.897 23 T CB -0.247 68.553 68.868 -0.113 0.000 1.109 23 T HN 0.404 nan 8.240 nan 0.000 0.534 24 N N 0.539 119.179 118.700 -0.101 0.000 2.390 24 N HA 0.224 4.962 4.740 -0.002 0.000 0.259 24 N C 1.251 176.722 175.510 -0.064 0.000 1.395 24 N CA 0.096 53.106 53.050 -0.067 0.000 0.852 24 N CB 0.044 38.507 38.487 -0.041 0.000 1.371 24 N HN 0.403 nan 8.380 nan 0.000 0.491 25 G N 1.946 110.693 108.800 -0.090 0.000 2.200 25 G HA2 -0.376 3.582 3.960 -0.002 0.000 0.267 25 G HA3 -0.376 3.582 3.960 -0.002 0.000 0.267 25 G C 0.436 175.312 174.900 -0.039 0.000 0.993 25 G CA 0.914 45.971 45.100 -0.072 0.000 0.701 25 G HN 0.670 nan 8.290 nan 0.000 0.524 26 D N -0.364 120.017 120.400 -0.030 0.000 2.340 26 D HA 0.327 4.966 4.640 -0.002 0.000 0.220 26 D C 1.801 178.135 176.300 0.056 0.000 1.039 26 D CA 0.594 54.599 54.000 0.009 0.000 0.866 26 D CB -0.673 40.132 40.800 0.008 0.000 0.913 26 D HN 1.517 nan 8.370 nan 0.000 0.523 27 G N 0.185 109.011 108.800 0.044 0.000 2.179 27 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.260 27 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.260 27 G C 0.111 175.240 174.900 0.381 0.000 0.977 27 G CA 0.321 45.529 45.100 0.180 0.000 0.641 27 G HN 0.456 nan 8.290 nan 0.000 0.533 28 I N 0.999 121.692 120.570 0.205 0.000 2.465 28 I HA 0.570 4.739 4.170 -0.002 0.000 0.291 28 I C 1.148 177.352 176.117 0.145 0.000 1.014 28 I CA -0.705 60.753 61.300 0.263 0.000 1.093 28 I CB 1.894 39.942 38.000 0.079 0.000 1.267 28 I HN 0.132 nan 8.210 nan 0.000 0.431 29 G N 3.447 112.425 108.800 0.297 0.000 2.664 29 G HA2 0.405 4.363 3.960 -0.002 0.000 0.242 29 G HA3 0.405 4.363 3.960 -0.002 0.000 0.242 29 G C -0.946 173.917 174.900 -0.061 0.000 1.225 29 G CA 0.033 45.217 45.100 0.140 0.000 0.849 29 G HN 0.792 nan 8.290 nan 0.000 0.581 30 D N -1.962 118.369 120.400 -0.116 0.000 2.677 30 D HA 0.370 5.008 4.640 -0.002 0.000 0.298 30 D C 0.282 176.517 176.300 -0.109 0.000 1.250 30 D CA -0.812 53.078 54.000 -0.184 0.000 0.888 30 D CB 0.347 41.130 40.800 -0.028 0.000 1.397 30 D HN 0.141 nan 8.370 nan 0.000 0.461 31 F N 0.250 120.185 119.950 -0.025 0.000 2.134 31 F HA 0.044 4.570 4.527 -0.003 0.000 0.299 31 F C 2.142 177.926 175.800 -0.027 0.000 1.097 31 F CA 1.044 59.032 58.000 -0.019 0.000 1.264 31 F CB -0.600 38.428 39.000 0.047 0.000 1.001 31 F HN 0.291 nan 8.300 nan 0.000 0.479 32 K N -0.255 120.249 120.400 0.174 0.000 2.097 32 K HA -0.109 4.209 4.320 -0.002 0.000 0.206 32 K C 2.436 179.035 176.600 -0.003 0.000 1.049 32 K CA 1.201 57.523 56.287 0.058 0.000 0.933 32 K CB -0.856 31.659 32.500 0.025 0.000 0.717 32 K HN 0.364 nan 8.250 nan 0.000 0.442 33 G N 1.564 110.353 108.800 -0.018 0.000 2.402 33 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.216 33 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.216 33 G C 1.434 176.317 174.900 -0.028 0.000 1.162 33 G CA 0.430 45.476 45.100 -0.089 0.000 0.777 33 G HN 0.159 nan 8.290 nan 0.000 0.539 34 L N 1.141 122.445 121.223 0.136 0.000 2.017 34 L HA -0.022 4.317 4.340 -0.002 0.000 0.208 34 L C 2.823 179.764 176.870 0.119 0.000 1.073 34 L CA 2.723 57.726 54.840 0.272 0.000 0.745 34 L CB -1.169 41.029 42.059 0.231 0.000 0.894 34 L HN 0.181 nan 8.230 nan 0.000 0.432 35 T N -0.375 114.209 114.554 0.050 0.000 2.684 35 T HA -0.234 4.114 4.350 -0.002 0.000 0.267 35 T C 1.706 176.383 174.700 -0.038 0.000 1.036 35 T CA 1.882 63.975 62.100 -0.011 0.000 1.148 35 T CB -0.321 68.529 68.868 -0.030 0.000 0.863 35 T HN 0.470 nan 8.240 nan 0.000 0.436 36 E N 0.354 120.512 120.200 -0.071 0.000 2.331 36 E HA -0.090 4.258 4.350 -0.002 0.000 0.199 36 E C 1.440 177.947 176.600 -0.156 0.000 1.008 36 E CA 0.668 56.993 56.400 -0.126 0.000 0.843 36 E CB 0.144 29.735 29.700 -0.182 0.000 0.761 36 E HN 0.238 nan 8.360 nan 0.000 0.507 37 K N 0.123 120.451 120.400 -0.120 0.000 2.440 37 K HA 0.148 4.466 4.320 -0.002 0.000 0.206 37 K C 1.392 178.050 176.600 0.096 0.000 1.025 37 K CA -0.039 56.198 56.287 -0.084 0.000 1.135 37 K CB 0.548 32.920 32.500 -0.212 0.000 0.856 37 K HN 0.182 nan 8.250 nan 0.000 0.502 38 L N 0.623 121.871 121.223 0.041 0.000 2.141 38 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 38 L C 1.398 178.279 176.870 0.017 0.000 1.094 38 L CA 1.173 56.028 54.840 0.024 0.000 0.763 38 L CB -0.265 41.783 42.059 -0.018 0.000 0.908 38 L HN 0.095 nan 8.230 nan 0.000 0.437 39 D N -0.723 119.689 120.400 0.021 0.000 2.144 39 D HA -0.238 4.401 4.640 -0.002 0.000 0.199 39 D C 1.847 178.184 176.300 0.061 0.000 0.984 39 D CA 1.160 55.174 54.000 0.023 0.000 0.834 39 D CB -0.177 40.634 40.800 0.017 0.000 0.955 39 D HN 0.319 nan 8.370 nan 0.000 0.465 40 Y N 1.334 121.638 120.300 0.006 0.000 2.145 40 Y HA -0.150 4.399 4.550 -0.002 0.000 0.286 40 Y C 2.067 178.014 175.900 0.079 0.000 1.145 40 Y CA 1.392 59.533 58.100 0.068 0.000 1.148 40 Y CB -0.481 38.047 38.460 0.112 0.000 0.981 40 Y HN -0.078 nan 8.280 nan 0.000 0.507 41 L N 0.037 121.190 121.223 -0.116 0.000 2.056 41 L HA -0.163 4.175 4.340 -0.002 0.000 0.207 41 L C 2.488 179.244 176.870 -0.190 0.000 1.078 41 L CA 1.639 56.303 54.840 -0.293 0.000 0.749 41 L CB -0.609 41.304 42.059 -0.242 0.000 0.901 41 L HN 0.107 nan 8.230 nan 0.000 0.433 42 K N 0.929 121.270 120.400 -0.097 0.000 2.057 42 K HA -0.121 4.197 4.320 -0.002 0.000 0.207 42 K C 1.970 178.542 176.600 -0.047 0.000 1.049 42 K CA 1.630 57.879 56.287 -0.063 0.000 0.931 42 K CB -0.833 31.642 32.500 -0.042 0.000 0.714 42 K HN 0.209 nan 8.250 nan 0.000 0.440 43 G N 0.718 109.494 108.800 -0.040 0.000 2.450 43 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.220 43 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.220 43 G C 1.363 176.266 174.900 0.004 0.000 1.130 43 G CA 0.963 46.066 45.100 0.006 0.000 0.760 43 G HN 0.350 nan 8.290 nan 0.000 0.557 44 L N 0.754 121.930 121.223 -0.078 0.000 2.201 44 L HA 0.257 4.596 4.340 -0.002 0.000 0.212 44 L C 1.953 178.800 176.870 -0.039 0.000 1.105 44 L CA 1.939 56.719 54.840 -0.101 0.000 0.775 44 L CB -0.272 41.673 42.059 -0.191 0.000 0.913 44 L HN 0.529 nan 8.230 nan 0.000 0.440 45 G N -1.221 107.576 108.800 -0.006 0.000 2.143 45 G HA2 -0.161 3.797 3.960 -0.002 0.000 0.175 45 G HA3 -0.161 3.797 3.960 -0.002 0.000 0.175 45 G C 0.099 175.087 174.900 0.146 0.000 1.004 45 G CA -0.055 45.100 45.100 0.091 0.000 0.671 45 G HN 0.154 nan 8.290 nan 0.000 0.512 46 I N 1.714 122.311 120.570 0.045 0.000 2.618 46 I HA 0.178 4.347 4.170 -0.002 0.000 0.284 46 I C 0.910 177.037 176.117 0.017 0.000 1.146 46 I CA -0.073 61.256 61.300 0.048 0.000 1.425 46 I CB 0.757 38.735 38.000 -0.038 0.000 1.383 46 I HN 0.083 nan 8.210 nan 0.000 0.562 47 D N 4.438 124.849 120.400 0.018 0.000 2.277 47 D HA 0.214 4.853 4.640 -0.002 0.000 0.209 47 D C 0.526 176.730 176.300 -0.160 0.000 0.970 47 D CA 0.731 54.705 54.000 -0.043 0.000 0.874 47 D CB 0.890 41.717 40.800 0.045 0.000 0.982 47 D HN 0.626 nan 8.370 nan 0.000 0.504 48 A N 0.251 122.896 122.820 -0.292 0.000 2.594 48 A HA 0.653 4.971 4.320 -0.002 0.000 0.295 48 A C -1.364 176.120 177.584 -0.166 0.000 1.071 48 A CA -0.569 51.230 52.037 -0.395 0.000 0.685 48 A CB 1.459 19.866 19.000 -0.989 0.000 1.285 48 A HN -0.001 nan 8.150 nan 0.000 0.405 49 I N 0.927 121.546 120.570 0.081 0.000 2.509 49 I HA 0.411 4.579 4.170 -0.002 0.000 0.293 49 I C -1.094 175.336 176.117 0.522 0.000 1.020 49 I CA -0.369 61.107 61.300 0.293 0.000 1.088 49 I CB 1.958 40.046 38.000 0.148 0.000 1.267 49 I HN 0.814 nan 8.210 nan 0.000 0.430 50 W N 9.164 130.749 121.300 0.475 0.000 2.329 50 W HA 0.650 5.309 4.660 -0.003 0.000 0.312 50 W C -1.080 175.594 176.519 0.259 0.000 1.054 50 W CA -1.601 56.008 57.345 0.440 0.000 1.245 50 W CB 0.625 30.442 29.460 0.595 0.000 1.255 50 W HN 0.311 nan 8.180 nan 0.000 0.436 51 I N 3.632 124.311 120.570 0.182 0.000 2.392 51 I HA 0.494 4.663 4.170 -0.002 0.000 0.295 51 I C 0.198 176.225 176.117 -0.149 0.000 0.985 51 I CA -0.896 60.342 61.300 -0.103 0.000 1.221 51 I CB 1.105 39.119 38.000 0.023 0.000 1.366 51 I HN 0.384 nan 8.210 nan 0.000 0.467 52 N N 5.449 123.949 118.700 -0.333 0.000 2.260 52 N HA 0.190 4.929 4.740 -0.002 0.000 0.230 52 N C -2.522 172.922 175.510 -0.110 0.000 1.323 52 N CA -0.499 52.418 53.050 -0.221 0.000 0.897 52 N CB -0.238 38.067 38.487 -0.303 0.000 1.146 52 N HN 0.503 nan 8.380 nan 0.000 0.460 53 P HA -0.095 nan 4.420 nan 0.000 0.261 53 P C -0.488 176.691 177.300 -0.202 0.000 1.165 53 P CA 0.868 63.833 63.100 -0.224 0.000 0.759 53 P CB 0.115 31.574 31.700 -0.401 0.000 0.772 54 H N 1.843 120.595 119.070 -0.530 0.000 2.649 54 H HA 0.226 4.781 4.556 -0.002 0.000 0.258 54 H C -0.612 174.402 175.328 -0.523 0.000 1.165 54 H CA -0.406 55.452 56.048 -0.318 0.000 1.006 54 H CB -0.541 29.228 29.762 0.012 0.000 1.743 54 H HN 0.302 nan 8.280 nan 0.000 0.609 55 Y N 1.227 121.201 120.300 -0.543 0.000 2.458 55 Y HA 0.555 5.104 4.550 -0.002 0.000 0.322 55 Y C 0.884 176.586 175.900 -0.329 0.000 1.259 55 Y CA -0.841 57.005 58.100 -0.423 0.000 1.302 55 Y CB 0.651 38.847 38.460 -0.439 0.000 1.314 55 Y HN 0.219 nan 8.280 nan 0.000 0.509 56 A N 1.346 124.120 122.820 -0.077 0.000 2.546 56 A HA 0.407 4.725 4.320 -0.002 0.000 0.243 56 A C 0.232 177.704 177.584 -0.186 0.000 1.063 56 A CA 0.617 52.566 52.037 -0.146 0.000 0.757 56 A CB -0.400 18.523 19.000 -0.128 0.000 0.991 56 A HN 0.612 nan 8.150 nan 0.000 0.503 57 S N 2.491 118.070 115.700 -0.201 0.000 2.542 57 S HA 0.605 5.073 4.470 -0.002 0.000 0.276 57 S C -2.656 171.850 174.600 -0.157 0.000 1.148 57 S CA -0.757 57.335 58.200 -0.181 0.000 0.886 57 S CB 1.565 64.644 63.200 -0.202 0.000 1.109 57 S HN 0.296 nan 8.310 nan 0.000 0.458 58 P HA 0.223 nan 4.420 nan 0.000 0.233 58 P C -0.114 177.136 177.300 -0.082 0.000 1.167 58 P CA 0.367 63.416 63.100 -0.085 0.000 0.770 58 P CB -0.067 31.600 31.700 -0.056 0.000 0.837 59 N N -1.701 116.943 118.700 -0.093 0.000 2.747 59 N HA -0.137 4.601 4.740 -0.002 0.000 0.249 59 N C 0.851 176.342 175.510 -0.030 0.000 1.107 59 N CA 1.428 54.425 53.050 -0.089 0.000 0.707 59 N CB -1.781 36.617 38.487 -0.149 0.000 1.054 59 N HN 0.312 nan 8.380 nan 0.000 0.555 60 T N -4.005 110.551 114.554 0.004 0.000 3.035 60 T HA -0.069 4.279 4.350 -0.002 0.000 0.268 60 T C 0.800 175.531 174.700 0.052 0.000 1.109 60 T CA 1.503 63.619 62.100 0.027 0.000 1.119 60 T CB 0.227 69.121 68.868 0.044 0.000 0.900 60 T HN 0.163 nan 8.240 nan 0.000 0.503 61 D N 0.947 121.404 120.400 0.095 0.000 2.908 61 D HA 0.204 4.843 4.640 -0.002 0.000 0.361 61 D C -0.604 175.825 176.300 0.216 0.000 1.416 61 D CA -0.664 53.434 54.000 0.164 0.000 0.796 61 D CB -1.323 39.659 40.800 0.304 0.000 1.185 61 D HN 0.390 nan 8.370 nan 0.000 0.451 62 N N 0.556 119.308 118.700 0.086 0.000 2.686 62 N HA -0.253 4.486 4.740 -0.002 0.000 0.261 62 N C 0.917 176.400 175.510 -0.046 0.000 1.001 62 N CA 0.506 53.556 53.050 -0.000 0.000 0.764 62 N CB -0.596 37.943 38.487 0.088 0.000 0.898 62 N HN 0.564 nan 8.380 nan 0.000 0.544 63 G N -1.191 107.542 108.800 -0.112 0.000 2.279 63 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.223 63 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.223 63 G C 0.374 175.133 174.900 -0.236 0.000 1.015 63 G CA 0.194 45.150 45.100 -0.241 0.000 0.621 63 G HN 0.452 nan 8.290 nan 0.000 0.506 64 Y N 2.784 123.127 120.300 0.072 0.000 2.578 64 Y HA 0.243 4.791 4.550 -0.002 0.000 0.297 64 Y C 0.905 176.906 175.900 0.169 0.000 1.176 64 Y CA 0.810 58.991 58.100 0.135 0.000 1.315 64 Y CB 0.422 38.993 38.460 0.185 0.000 1.031 64 Y HN 0.411 nan 8.280 nan 0.000 0.524 65 D N 0.266 120.765 120.400 0.166 0.000 2.462 65 D HA 0.215 4.854 4.640 -0.002 0.000 0.249 65 D C -0.460 175.821 176.300 -0.031 0.000 1.117 65 D CA -0.128 53.949 54.000 0.128 0.000 0.900 65 D CB 0.394 41.263 40.800 0.116 0.000 1.039 65 D HN 0.150 nan 8.370 nan 0.000 0.516 66 I N 1.615 122.112 120.570 -0.122 0.000 2.325 66 I HA 0.027 4.195 4.170 -0.002 0.000 0.291 66 I C 1.542 177.476 176.117 -0.304 0.000 1.019 66 I CA -0.356 60.745 61.300 -0.331 0.000 1.302 66 I CB 1.507 39.075 38.000 -0.720 0.000 1.401 66 I HN 0.334 nan 8.210 nan 0.000 0.485 67 S N 2.545 118.095 115.700 -0.249 0.000 2.503 67 S HA 0.105 4.574 4.470 -0.002 0.000 0.215 67 S C 0.292 174.657 174.600 -0.390 0.000 1.003 67 S CA -0.118 57.951 58.200 -0.218 0.000 0.910 67 S CB 0.196 63.285 63.200 -0.185 0.000 0.790 67 S HN 0.713 nan 8.310 nan 0.000 0.514 68 D N -0.489 119.686 120.400 -0.374 0.000 2.738 68 D HA 0.233 4.872 4.640 -0.002 0.000 0.218 68 D C -0.855 175.302 176.300 -0.239 0.000 1.345 68 D CA -0.502 53.283 54.000 -0.359 0.000 0.943 68 D CB 0.734 41.366 40.800 -0.280 0.000 1.514 68 D HN 0.019 nan 8.370 nan 0.000 0.585 69 Y N 1.839 122.078 120.300 -0.101 0.000 2.561 69 Y HA 0.121 4.670 4.550 -0.003 0.000 0.291 69 Y C 2.005 178.035 175.900 0.217 0.000 1.141 69 Y CA 0.643 58.698 58.100 -0.074 0.000 1.303 69 Y CB 0.380 38.768 38.460 -0.120 0.000 1.015 69 Y HN 0.179 nan 8.280 nan 0.000 0.547 70 R N -0.022 120.543 120.500 0.108 0.000 2.468 70 R HA 0.130 4.469 4.340 -0.002 0.000 0.280 70 R C -0.384 175.933 176.300 0.028 0.000 0.963 70 R CA 0.143 56.126 56.100 -0.195 0.000 1.083 70 R CB 0.446 30.246 30.300 -0.833 0.000 1.200 70 R HN 0.098 nan 8.270 nan 0.000 0.541 71 E N 0.858 121.173 120.200 0.192 0.000 2.312 71 E HA 0.286 4.635 4.350 -0.002 0.000 0.267 71 E C -0.431 176.316 176.600 0.245 0.000 0.894 71 E CA -0.903 55.601 56.400 0.174 0.000 0.773 71 E CB 2.687 32.407 29.700 0.034 0.000 1.241 71 E HN -0.219 nan 8.360 nan 0.000 0.432 72 V N 1.988 122.050 119.914 0.246 0.000 2.953 72 V HA 0.189 4.307 4.120 -0.002 0.000 0.304 72 V C 0.991 177.113 176.094 0.047 0.000 1.073 72 V CA -0.399 62.042 62.300 0.234 0.000 1.064 72 V CB 1.000 33.091 31.823 0.447 0.000 1.047 72 V HN 0.664 nan 8.190 nan 0.000 0.478 73 M N 3.196 122.728 119.600 -0.113 0.000 2.239 73 M HA 0.153 4.632 4.480 -0.002 0.000 0.348 73 M C 1.437 177.597 176.300 -0.233 0.000 1.239 73 M CA 0.245 55.353 55.300 -0.321 0.000 1.114 73 M CB 0.826 32.957 32.600 -0.782 0.000 1.641 73 M HN 0.914 nan 8.290 nan 0.000 0.453 74 K N 3.600 123.885 120.400 -0.191 0.000 2.063 74 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 74 K C 1.356 177.883 176.600 -0.122 0.000 1.048 74 K CA 2.370 58.591 56.287 -0.111 0.000 0.928 74 K CB -0.975 31.466 32.500 -0.098 0.000 0.713 74 K HN 0.861 nan 8.250 nan 0.000 0.442 75 E N -0.617 119.446 120.200 -0.228 0.000 2.209 75 E HA -0.101 4.248 4.350 -0.002 0.000 0.196 75 E C 1.768 178.371 176.600 0.004 0.000 0.993 75 E CA 1.263 57.572 56.400 -0.151 0.000 0.819 75 E CB -0.210 29.352 29.700 -0.229 0.000 0.745 75 E HN 0.766 nan 8.360 nan 0.000 0.477 76 Y N -1.135 119.011 120.300 -0.258 0.000 2.490 76 Y HA 0.369 4.917 4.550 -0.002 0.000 0.285 76 Y C 1.437 177.237 175.900 -0.167 0.000 1.117 76 Y CA 0.569 58.404 58.100 -0.442 0.000 1.262 76 Y CB 0.089 37.900 38.460 -1.081 0.000 1.043 76 Y HN 0.044 nan 8.280 nan 0.000 0.553 77 G N -0.436 108.465 108.800 0.169 0.000 2.247 77 G HA2 0.149 4.107 3.960 -0.002 0.000 0.229 77 G HA3 0.149 4.107 3.960 -0.002 0.000 0.229 77 G C -0.573 174.489 174.900 0.270 0.000 1.345 77 G CA -0.388 44.870 45.100 0.264 0.000 1.100 77 G HN 0.257 nan 8.290 nan 0.000 0.473 78 T N -2.693 112.035 114.554 0.291 0.000 2.940 78 T HA 0.546 4.894 4.350 -0.002 0.000 0.288 78 T C 1.362 176.227 174.700 0.275 0.000 1.045 78 T CA 0.461 62.697 62.100 0.227 0.000 1.018 78 T CB 1.768 70.722 68.868 0.143 0.000 1.151 78 T HN 0.987 nan 8.240 nan 0.000 0.529 79 M N 0.584 120.324 119.600 0.233 0.000 2.149 79 M HA -0.020 4.458 4.480 -0.002 0.000 0.261 79 M C 2.126 178.548 176.300 0.203 0.000 1.064 79 M CA 1.829 57.282 55.300 0.256 0.000 1.102 79 M CB -1.161 31.557 32.600 0.197 0.000 1.369 79 M HN 0.922 nan 8.290 nan 0.000 0.408 80 E N -0.502 119.777 120.200 0.132 0.000 2.085 80 E HA -0.244 4.104 4.350 -0.002 0.000 0.194 80 E C 1.424 178.049 176.600 0.042 0.000 0.994 80 E CA 1.705 58.150 56.400 0.074 0.000 0.801 80 E CB -0.119 29.614 29.700 0.056 0.000 0.743 80 E HN 0.524 nan 8.360 nan 0.000 0.453 81 D N -0.068 120.378 120.400 0.076 0.000 2.117 81 D HA -0.169 4.469 4.640 -0.002 0.000 0.197 81 D C 1.672 177.855 176.300 -0.194 0.000 0.987 81 D CA 0.804 54.821 54.000 0.030 0.000 0.829 81 D CB -0.412 40.513 40.800 0.210 0.000 0.961 81 D HN 0.222 nan 8.370 nan 0.000 0.460 82 F N 2.137 121.869 119.950 -0.364 0.000 2.102 82 F HA -0.193 4.333 4.527 -0.002 0.000 0.298 82 F C 1.782 177.402 175.800 -0.300 0.000 1.105 82 F CA 1.425 59.059 58.000 -0.611 0.000 1.239 82 F CB -0.080 38.737 39.000 -0.305 0.000 0.991 82 F HN -0.202 nan 8.300 nan 0.000 0.474 83 D N -0.080 120.250 120.400 -0.118 0.000 2.149 83 D HA -0.195 4.443 4.640 -0.002 0.000 0.198 83 D C 2.282 178.454 176.300 -0.213 0.000 0.990 83 D CA 1.189 55.108 54.000 -0.135 0.000 0.839 83 D CB -0.380 40.419 40.800 -0.002 0.000 0.948 83 D HN 0.198 nan 8.370 nan 0.000 0.460 84 R N 0.544 120.931 120.500 -0.188 0.000 2.075 84 R HA -0.068 4.271 4.340 -0.002 0.000 0.232 84 R C 2.152 178.323 176.300 -0.214 0.000 1.126 84 R CA 0.650 56.655 56.100 -0.157 0.000 0.963 84 R CB -0.770 29.468 30.300 -0.103 0.000 0.858 84 R HN 0.163 nan 8.270 nan 0.000 0.435 85 L N -0.131 120.900 121.223 -0.321 0.000 2.046 85 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 85 L C 1.850 178.516 176.870 -0.340 0.000 1.077 85 L CA 1.853 56.496 54.840 -0.329 0.000 0.747 85 L CB -0.380 41.395 42.059 -0.474 0.000 0.896 85 L HN 0.250 nan 8.230 nan 0.000 0.432 86 M N -0.602 118.720 119.600 -0.464 0.000 2.117 86 M HA -0.139 4.340 4.480 -0.002 0.000 0.262 86 M C 2.390 178.564 176.300 -0.211 0.000 1.065 86 M CA 1.772 56.855 55.300 -0.361 0.000 1.114 86 M CB -1.368 30.989 32.600 -0.404 0.000 1.361 86 M HN 0.491 nan 8.290 nan 0.000 0.408 87 A N -0.145 122.566 122.820 -0.182 0.000 1.930 87 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 87 A C 2.052 179.570 177.584 -0.110 0.000 1.175 87 A CA 1.220 53.184 52.037 -0.122 0.000 0.627 87 A CB -0.380 18.560 19.000 -0.099 0.000 0.815 87 A HN 0.384 nan 8.150 nan 0.000 0.443 88 E N 0.013 120.141 120.200 -0.121 0.000 2.152 88 E HA -0.066 4.283 4.350 -0.002 0.000 0.192 88 E C 2.010 178.552 176.600 -0.096 0.000 0.983 88 E CA 0.608 56.949 56.400 -0.098 0.000 0.818 88 E CB -0.351 29.293 29.700 -0.094 0.000 0.758 88 E HN 0.661 nan 8.360 nan 0.000 0.467 89 L N 0.695 121.849 121.223 -0.116 0.000 2.056 89 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 89 L C 2.644 179.452 176.870 -0.103 0.000 1.078 89 L CA 1.175 55.951 54.840 -0.108 0.000 0.749 89 L CB -0.259 41.726 42.059 -0.123 0.000 0.901 89 L HN 0.056 nan 8.230 nan 0.000 0.433 90 K N 0.461 120.797 120.400 -0.106 0.000 2.097 90 K HA -0.203 4.116 4.320 -0.002 0.000 0.206 90 K C 2.038 178.588 176.600 -0.083 0.000 1.049 90 K CA 1.368 57.597 56.287 -0.096 0.000 0.933 90 K CB 0.098 32.545 32.500 -0.088 0.000 0.717 90 K HN 0.187 nan 8.250 nan 0.000 0.442 91 K N -0.092 120.262 120.400 -0.076 0.000 2.280 91 K HA -0.104 4.214 4.320 -0.002 0.000 0.202 91 K C 1.669 178.231 176.600 -0.062 0.000 1.047 91 K CA 1.052 57.301 56.287 -0.063 0.000 0.942 91 K CB 0.064 32.529 32.500 -0.058 0.000 0.739 91 K HN 0.106 nan 8.250 nan 0.000 0.457 92 R N -0.521 119.938 120.500 -0.069 0.000 2.362 92 R HA 0.080 4.418 4.340 -0.002 0.000 0.227 92 R C 0.641 176.894 176.300 -0.078 0.000 0.905 92 R CA 0.392 56.452 56.100 -0.067 0.000 1.067 92 R CB 0.789 31.051 30.300 -0.064 0.000 1.078 92 R HN 0.280 nan 8.270 nan 0.000 0.516 93 G N 1.583 110.330 108.800 -0.089 0.000 2.179 93 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.257 93 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.257 93 G C 0.111 174.933 174.900 -0.130 0.000 1.010 93 G CA 0.343 45.380 45.100 -0.106 0.000 0.736 93 G HN 0.185 nan 8.290 nan 0.000 0.513 94 M N -0.821 118.704 119.600 -0.124 0.000 2.444 94 M HA 0.629 5.107 4.480 -0.002 0.000 0.319 94 M C 0.905 177.109 176.300 -0.160 0.000 1.183 94 M CA -0.399 54.820 55.300 -0.135 0.000 1.032 94 M CB 1.281 33.819 32.600 -0.105 0.000 1.569 94 M HN 0.155 nan 8.290 nan 0.000 0.468 95 R N 0.753 121.147 120.500 -0.176 0.000 2.778 95 R HA 0.749 5.087 4.340 -0.002 0.000 0.277 95 R C -1.620 174.669 176.300 -0.020 0.000 0.977 95 R CA -1.000 55.005 56.100 -0.157 0.000 0.950 95 R CB 1.936 32.038 30.300 -0.330 0.000 1.165 95 R HN 0.449 nan 8.270 nan 0.000 0.474 96 L N 2.361 123.619 121.223 0.059 0.000 2.341 96 L HA 0.527 4.865 4.340 -0.002 0.000 0.278 96 L C -0.997 176.052 176.870 0.299 0.000 1.005 96 L CA -0.344 54.588 54.840 0.153 0.000 0.818 96 L CB 1.783 43.878 42.059 0.060 0.000 1.259 96 L HN 0.658 nan 8.230 nan 0.000 0.418 97 M N 6.799 126.656 119.600 0.428 0.000 2.181 97 M HA 0.639 5.118 4.480 -0.002 0.000 0.323 97 M C -1.229 175.346 176.300 0.458 0.000 1.004 97 M CA -0.779 54.810 55.300 0.481 0.000 0.941 97 M CB 1.407 34.403 32.600 0.660 0.000 1.579 97 M HN 0.529 nan 8.290 nan 0.000 0.427 98 V N 1.140 121.256 119.914 0.337 0.000 2.966 98 V HA 0.595 4.713 4.120 -0.002 0.000 0.317 98 V C -0.429 175.835 176.094 0.282 0.000 1.070 98 V CA -0.731 61.762 62.300 0.321 0.000 1.008 98 V CB 1.664 33.623 31.823 0.228 0.000 1.070 98 V HN 0.824 nan 8.190 nan 0.000 0.457 99 D N 0.912 121.521 120.400 0.348 0.000 2.225 99 D HA 0.481 5.120 4.640 -0.002 0.000 0.248 99 D C -1.043 175.361 176.300 0.174 0.000 1.096 99 D CA 0.001 54.175 54.000 0.289 0.000 0.863 99 D CB 1.918 42.958 40.800 0.399 0.000 1.156 99 D HN 0.494 nan 8.370 nan 0.000 0.450 100 V N 4.130 124.036 119.914 -0.014 0.000 2.378 100 V HA 0.229 4.347 4.120 -0.002 0.000 0.288 100 V C 0.086 176.234 176.094 0.091 0.000 1.016 100 V CA -0.762 61.502 62.300 -0.060 0.000 0.840 100 V CB 1.792 33.405 31.823 -0.350 0.000 0.994 100 V HN 0.332 nan 8.190 nan 0.000 0.431 101 V N 7.205 127.182 119.914 0.106 0.000 2.266 101 V HA 0.375 4.494 4.120 -0.002 0.000 0.271 101 V C 0.522 176.679 176.094 0.105 0.000 1.032 101 V CA -0.077 62.298 62.300 0.125 0.000 0.806 101 V CB 0.734 32.605 31.823 0.080 0.000 1.052 101 V HN 0.863 nan 8.190 nan 0.000 0.449 102 I N -0.144 120.525 120.570 0.165 0.000 3.833 102 I HA 0.374 4.542 4.170 -0.002 0.000 0.328 102 I C 1.185 177.405 176.117 0.171 0.000 1.554 102 I CA 0.104 61.465 61.300 0.101 0.000 1.116 102 I CB 0.153 38.192 38.000 0.066 0.000 1.182 102 I HN 0.473 nan 8.210 nan 0.000 0.459 103 N N 1.996 120.842 118.700 0.244 0.000 2.415 103 N HA -0.045 4.694 4.740 -0.002 0.000 0.176 103 N C -0.026 175.746 175.510 0.438 0.000 1.042 103 N CA 0.572 53.902 53.050 0.468 0.000 0.902 103 N CB 0.400 39.311 38.487 0.707 0.000 0.986 103 N HN 0.684 nan 8.380 nan 0.000 0.447 104 H N -2.185 117.087 119.070 0.338 0.000 3.003 104 H HA 0.330 4.885 4.556 -0.002 0.000 0.327 104 H C -1.385 174.121 175.328 0.297 0.000 1.353 104 H CA -0.753 55.480 56.048 0.309 0.000 1.142 104 H CB 1.028 30.970 29.762 0.300 0.000 1.864 104 H HN 0.040 nan 8.280 nan 0.000 0.529 105 S N 0.262 116.197 115.700 0.392 0.000 2.745 105 S HA 0.492 4.960 4.470 -0.002 0.000 0.306 105 S C -0.183 174.522 174.600 0.174 0.000 1.137 105 S CA -0.484 57.863 58.200 0.245 0.000 0.900 105 S CB 1.951 65.301 63.200 0.250 0.000 1.176 105 S HN 0.823 nan 8.310 nan 0.000 0.520 106 S N -0.033 115.704 115.700 0.062 0.000 2.585 106 S HA 0.181 4.650 4.470 -0.002 0.000 0.273 106 S C 0.692 175.242 174.600 -0.083 0.000 1.339 106 S CA 0.109 58.308 58.200 -0.000 0.000 1.028 106 S CB 0.093 63.276 63.200 -0.029 0.000 0.906 106 S HN 0.792 nan 8.310 nan 0.000 0.528 107 D N 1.930 122.216 120.400 -0.189 0.000 2.363 107 D HA -0.037 4.601 4.640 -0.002 0.000 0.226 107 D C 0.956 177.283 176.300 0.045 0.000 1.020 107 D CA 0.555 54.370 54.000 -0.308 0.000 0.892 107 D CB -0.072 40.521 40.800 -0.344 0.000 0.900 107 D HN 0.468 nan 8.370 nan 0.000 0.531 108 Q N -0.258 119.548 119.800 0.010 0.000 2.360 108 Q HA 0.011 4.349 4.340 -0.002 0.000 0.202 108 Q C 0.415 176.406 176.000 -0.016 0.000 0.915 108 Q CA -0.054 55.752 55.803 0.005 0.000 0.943 108 Q CB -0.192 28.522 28.738 -0.041 0.000 1.064 108 Q HN 0.569 nan 8.270 nan 0.000 0.511 109 H N 1.663 120.701 119.070 -0.054 0.000 2.790 109 H HA -0.008 4.547 4.556 -0.002 0.000 0.358 109 H C 0.867 176.152 175.328 -0.071 0.000 1.103 109 H CA 0.453 56.432 56.048 -0.116 0.000 1.426 109 H CB 1.124 30.833 29.762 -0.088 0.000 1.424 109 H HN -0.012 nan 8.280 nan 0.000 0.599 110 E N 3.624 123.600 120.200 -0.373 0.000 2.160 110 E HA -0.185 4.163 4.350 -0.002 0.000 0.195 110 E C 2.047 178.688 176.600 0.069 0.000 0.991 110 E CA 0.764 57.065 56.400 -0.164 0.000 0.810 110 E CB -0.095 29.441 29.700 -0.274 0.000 0.742 110 E HN 0.683 nan 8.360 nan 0.000 0.466 111 W N -0.098 121.401 121.300 0.330 0.000 2.363 111 W HA -0.134 4.524 4.660 -0.003 0.000 0.296 111 W C 2.201 178.883 176.519 0.271 0.000 1.212 111 W CA 0.289 57.732 57.345 0.165 0.000 1.260 111 W CB -1.387 28.360 29.460 0.478 0.000 1.131 111 W HN 0.076 nan 8.180 nan 0.000 0.530 112 F N 1.326 121.477 119.950 0.335 0.000 2.234 112 F HA -0.059 4.466 4.527 -0.002 0.000 0.296 112 F C 2.185 177.961 175.800 -0.040 0.000 1.089 112 F CA 1.505 59.438 58.000 -0.111 0.000 1.343 112 F CB -0.334 38.415 39.000 -0.419 0.000 1.040 112 F HN -0.261 nan 8.300 nan 0.000 0.498 113 K N -0.336 120.083 120.400 0.031 0.000 2.063 113 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 113 K C 2.204 178.719 176.600 -0.141 0.000 1.048 113 K CA 1.718 57.957 56.287 -0.080 0.000 0.928 113 K CB -0.349 32.123 32.500 -0.046 0.000 0.713 113 K HN 0.175 nan 8.250 nan 0.000 0.442 114 S N 0.462 116.089 115.700 -0.122 0.000 2.357 114 S HA -0.127 4.342 4.470 -0.002 0.000 0.221 114 S C 2.068 176.624 174.600 -0.073 0.000 1.031 114 S CA 1.222 59.348 58.200 -0.125 0.000 0.982 114 S CB -0.198 62.836 63.200 -0.277 0.000 0.853 114 S HN 0.315 nan 8.310 nan 0.000 0.458 115 S N 2.295 117.989 115.700 -0.010 0.000 2.359 115 S HA -0.210 4.258 4.470 -0.002 0.000 0.224 115 S C 2.021 176.492 174.600 -0.215 0.000 1.035 115 S CA 1.626 59.861 58.200 0.059 0.000 1.018 115 S CB -0.327 63.101 63.200 0.380 0.000 0.876 115 S HN 0.650 nan 8.310 nan 0.000 0.448 116 R N 0.587 120.843 120.500 -0.407 0.000 2.280 116 R HA 0.261 4.599 4.340 -0.002 0.000 0.207 116 R C 2.077 178.110 176.300 -0.445 0.000 1.043 116 R CA 1.014 56.776 56.100 -0.565 0.000 1.006 116 R CB -0.522 29.433 30.300 -0.576 0.000 0.885 116 R HN 0.369 nan 8.270 nan 0.000 0.467 117 A N 1.103 123.743 122.820 -0.299 0.000 2.014 117 A HA 0.003 4.321 4.320 -0.002 0.000 0.218 117 A C 0.919 178.378 177.584 -0.208 0.000 1.163 117 A CA 0.954 52.864 52.037 -0.211 0.000 0.652 117 A CB -0.046 18.869 19.000 -0.143 0.000 0.808 117 A HN 0.617 nan 8.150 nan 0.000 0.449 118 S N -3.110 112.442 115.700 -0.247 0.000 2.611 118 S HA 0.442 4.911 4.470 -0.002 0.000 0.268 118 S C -0.133 174.316 174.600 -0.252 0.000 1.156 118 S CA -0.450 57.623 58.200 -0.211 0.000 0.817 118 S CB 0.893 64.015 63.200 -0.131 0.000 1.122 118 S HN 0.135 nan 8.310 nan 0.000 0.466 119 K N -0.028 120.255 120.400 -0.196 0.000 2.305 119 K HA 0.142 4.460 4.320 -0.002 0.000 0.199 119 K C 1.220 177.757 176.600 -0.105 0.000 1.047 119 K CA 1.165 57.347 56.287 -0.175 0.000 0.976 119 K CB -0.339 32.091 32.500 -0.118 0.000 0.765 119 K HN 0.838 nan 8.250 nan 0.000 0.474 120 D N 1.953 122.302 120.400 -0.086 0.000 2.463 120 D HA 0.004 4.642 4.640 -0.002 0.000 0.224 120 D C 0.038 176.306 176.300 -0.053 0.000 1.174 120 D CA -0.494 53.472 54.000 -0.057 0.000 0.829 120 D CB -0.323 40.450 40.800 -0.045 0.000 0.993 120 D HN 0.250 nan 8.370 nan 0.000 0.497 121 N N -0.115 118.551 118.700 -0.057 0.000 2.434 121 N HA 0.215 4.954 4.740 -0.002 0.000 0.266 121 N C -2.077 173.391 175.510 -0.069 0.000 1.223 121 N CA -1.050 51.977 53.050 -0.039 0.000 0.972 121 N CB 1.753 40.237 38.487 -0.004 0.000 1.207 121 N HN -0.233 nan 8.380 nan 0.000 0.525 122 P HA -0.067 nan 4.420 nan 0.000 0.221 122 P C 0.120 177.068 177.300 -0.586 0.000 1.145 122 P CA 1.293 64.178 63.100 -0.359 0.000 0.795 122 P CB -0.102 31.299 31.700 -0.500 0.000 0.775 123 Y N -2.109 118.049 120.300 -0.238 0.000 2.485 123 Y HA 0.248 4.796 4.550 -0.003 0.000 0.260 123 Y C 2.255 178.139 175.900 -0.026 0.000 1.173 123 Y CA -0.401 57.466 58.100 -0.388 0.000 1.252 123 Y CB -0.155 38.056 38.460 -0.416 0.000 1.123 123 Y HN -0.250 nan 8.280 nan 0.000 0.524 124 R N 1.180 121.744 120.500 0.108 0.000 2.091 124 R HA -0.115 4.223 4.340 -0.002 0.000 0.238 124 R C 0.508 177.016 176.300 0.346 0.000 1.136 124 R CA 1.863 58.071 56.100 0.180 0.000 0.959 124 R CB -0.381 29.946 30.300 0.045 0.000 0.856 124 R HN 0.117 nan 8.270 nan 0.000 0.437 125 D N -0.594 119.939 120.400 0.222 0.000 2.434 125 D HA -0.015 4.624 4.640 -0.002 0.000 0.232 125 D C 0.234 176.591 176.300 0.096 0.000 1.166 125 D CA 0.164 54.261 54.000 0.163 0.000 0.830 125 D CB 0.036 40.874 40.800 0.063 0.000 0.960 125 D HN 0.245 nan 8.370 nan 0.000 0.497 126 Y N -0.590 119.662 120.300 -0.080 0.000 2.544 126 Y HA 0.054 4.603 4.550 -0.002 0.000 0.286 126 Y C 0.284 175.753 175.900 -0.717 0.000 1.141 126 Y CA 0.221 58.074 58.100 -0.412 0.000 1.299 126 Y CB 0.021 38.280 38.460 -0.334 0.000 1.030 126 Y HN -0.042 nan 8.280 nan 0.000 0.543 127 Y N -2.735 117.655 120.300 0.149 0.000 2.857 127 Y HA 0.481 5.029 4.550 -0.003 0.000 0.318 127 Y C -1.152 174.652 175.900 -0.159 0.000 1.313 127 Y CA -2.020 56.103 58.100 0.039 0.000 1.117 127 Y CB 0.634 39.233 38.460 0.232 0.000 1.344 127 Y HN -0.407 nan 8.280 nan 0.000 0.525 128 F N 0.537 120.650 119.950 0.271 0.000 2.375 128 F HA 0.354 4.880 4.527 -0.002 0.000 0.361 128 F C -1.241 174.692 175.800 0.222 0.000 1.117 128 F CA -0.872 57.307 58.000 0.298 0.000 1.037 128 F CB 0.555 39.716 39.000 0.269 0.000 1.192 128 F HN 0.216 nan 8.300 nan 0.000 0.452 129 W N 4.436 126.075 121.300 0.565 0.000 2.587 129 W HA 0.749 5.409 4.660 -0.002 0.000 0.324 129 W C -0.295 176.444 176.519 0.366 0.000 1.040 129 W CA -0.716 56.911 57.345 0.469 0.000 1.222 129 W CB 1.518 31.169 29.460 0.319 0.000 1.381 129 W HN 0.147 nan 8.180 nan 0.000 0.483 130 R N 1.572 122.377 120.500 0.509 0.000 2.680 130 R HA 0.224 4.563 4.340 -0.002 0.000 0.269 130 R C -1.208 175.171 176.300 0.133 0.000 1.026 130 R CA -1.051 55.170 56.100 0.202 0.000 0.889 130 R CB 1.525 31.753 30.300 -0.120 0.000 1.241 130 R HN 0.438 nan 8.270 nan 0.000 0.463 131 D N 0.627 121.073 120.400 0.076 0.000 2.382 131 D HA 0.216 4.855 4.640 -0.002 0.000 0.245 131 D C 0.812 177.071 176.300 -0.068 0.000 1.120 131 D CA 0.485 54.529 54.000 0.074 0.000 0.890 131 D CB 0.911 41.736 40.800 0.041 0.000 1.201 131 D HN 0.573 nan 8.370 nan 0.000 0.433 132 G N 0.190 109.007 108.800 0.028 0.000 2.683 132 G HA2 0.502 4.460 3.960 -0.002 0.000 0.260 132 G HA3 0.502 4.460 3.960 -0.002 0.000 0.260 132 G C -0.260 174.538 174.900 -0.171 0.000 1.238 132 G CA -0.213 44.747 45.100 -0.234 0.000 0.934 132 G HN 0.620 nan 8.290 nan 0.000 0.534 133 K N -1.916 118.365 120.400 -0.200 0.000 2.469 133 K HA 0.685 5.004 4.320 -0.002 0.000 0.254 133 K C 0.274 176.822 176.600 -0.088 0.000 0.939 133 K CA 0.625 56.836 56.287 -0.127 0.000 0.812 133 K CB 0.507 32.923 32.500 -0.140 0.000 1.301 133 K HN 2.180 nan 8.250 nan 0.000 0.433 134 D N -0.379 119.983 120.400 -0.064 0.000 2.701 134 D HA 0.228 4.867 4.640 -0.002 0.000 0.235 134 D C 1.820 178.054 176.300 -0.110 0.000 1.155 134 D CA 2.344 56.315 54.000 -0.048 0.000 0.649 134 D CB -1.981 38.816 40.800 -0.005 0.000 1.050 134 D HN 2.519 nan 8.370 nan 0.000 0.425 135 G N -1.777 106.922 108.800 -0.169 0.000 2.162 135 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.260 135 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.260 135 G C 0.370 174.899 174.900 -0.617 0.000 0.976 135 G CA 1.412 46.308 45.100 -0.340 0.000 0.655 135 G HN 1.454 nan 8.290 nan 0.000 0.533 136 H N -0.691 118.360 119.070 -0.032 0.000 3.742 136 H HA 0.475 5.030 4.556 -0.002 0.000 0.342 136 H C 0.171 175.330 175.328 -0.282 0.000 1.682 136 H CA -0.495 55.520 56.048 -0.055 0.000 1.177 136 H CB -0.020 29.703 29.762 -0.065 0.000 1.602 136 H HN 0.227 nan 8.280 nan 0.000 0.699 137 E N 1.404 121.444 120.200 -0.267 0.000 2.438 137 E HA 0.030 4.379 4.350 -0.002 0.000 0.261 137 E C -1.654 174.460 176.600 -0.809 0.000 1.103 137 E CA -0.938 54.950 56.400 -0.854 0.000 0.959 137 E CB 0.157 29.593 29.700 -0.439 0.000 0.958 137 E HN 0.268 nan 8.360 nan 0.000 0.447 138 P HA -0.165 nan 4.420 nan 0.000 0.216 138 P C -0.475 176.421 177.300 -0.673 0.000 1.150 138 P CA 1.686 64.171 63.100 -1.024 0.000 0.843 138 P CB 0.180 30.837 31.700 -1.738 0.000 0.787 139 N N -3.320 115.003 118.700 -0.629 0.000 3.378 139 N HA 0.024 4.762 4.740 -0.002 0.000 0.294 139 N C -0.449 174.989 175.510 -0.119 0.000 1.544 139 N CA -0.706 52.172 53.050 -0.286 0.000 0.872 139 N CB -0.719 37.606 38.487 -0.269 0.000 1.670 139 N HN -0.276 nan 8.380 nan 0.000 0.551 140 N N -1.408 117.272 118.700 -0.032 0.000 2.370 140 N HA 0.035 4.774 4.740 -0.002 0.000 0.198 140 N C -0.677 174.906 175.510 0.122 0.000 1.156 140 N CA -0.150 52.916 53.050 0.026 0.000 0.839 140 N CB -0.537 37.954 38.487 0.007 0.000 0.989 140 N HN 0.407 nan 8.380 nan 0.000 0.468 141 Y N 2.391 122.742 120.300 0.085 0.000 2.805 141 Y HA 0.122 4.671 4.550 -0.002 0.000 0.331 141 Y C -1.789 173.993 175.900 -0.198 0.000 1.241 141 Y CA -2.160 55.942 58.100 0.002 0.000 1.546 141 Y CB -0.234 38.235 38.460 0.015 0.000 1.248 141 Y HN 0.192 nan 8.280 nan 0.000 0.559 142 P HA 0.202 nan 4.420 nan 0.000 0.285 142 P C -0.745 176.198 177.300 -0.596 0.000 1.269 142 P CA -0.674 62.106 63.100 -0.532 0.000 0.844 142 P CB 2.077 33.234 31.700 -0.906 0.000 1.094 143 S N 0.524 115.985 115.700 -0.399 0.000 2.525 143 S HA 0.342 4.810 4.470 -0.002 0.000 0.290 143 S C 0.905 175.427 174.600 -0.131 0.000 1.152 143 S CA -0.543 57.494 58.200 -0.272 0.000 1.072 143 S CB -0.187 62.958 63.200 -0.092 0.000 1.027 143 S HN 0.207 nan 8.310 nan 0.000 0.500 144 F N 2.708 122.656 119.950 -0.002 0.000 2.202 144 F HA 0.026 4.551 4.527 -0.003 0.000 0.301 144 F C 1.086 177.083 175.800 0.328 0.000 1.082 144 F CA 1.047 59.125 58.000 0.131 0.000 1.313 144 F CB -0.178 38.670 39.000 -0.254 0.000 1.024 144 F HN 0.569 nan 8.300 nan 0.000 0.495 145 F N 0.214 120.322 119.950 0.265 0.000 2.668 145 F HA 0.532 5.058 4.527 -0.003 0.000 0.297 145 F C 0.946 176.801 175.800 0.092 0.000 1.124 145 F CA -0.541 57.542 58.000 0.139 0.000 1.353 145 F CB -0.418 38.685 39.000 0.171 0.000 0.992 145 F HN -0.082 nan 8.300 nan 0.000 0.524 146 G N -0.644 108.318 108.800 0.270 0.000 3.055 146 G HA2 0.468 4.427 3.960 -0.002 0.000 0.685 146 G HA3 0.468 4.427 3.960 -0.002 0.000 0.685 146 G C 0.112 175.087 174.900 0.125 0.000 1.212 146 G CA -0.396 44.810 45.100 0.177 0.000 0.822 146 G HN 0.927 nan 8.290 nan 0.000 0.610 147 G N 0.376 109.211 108.800 0.059 0.000 2.601 147 G HA2 0.194 4.152 3.960 -0.002 0.000 0.261 147 G HA3 0.194 4.152 3.960 -0.002 0.000 0.261 147 G C 0.892 175.782 174.900 -0.017 0.000 1.289 147 G CA 0.938 46.054 45.100 0.027 0.000 0.920 147 G HN 2.408 nan 8.290 nan 0.000 0.571 148 S N -0.170 115.534 115.700 0.006 0.000 2.585 148 S HA 0.552 5.021 4.470 -0.002 0.000 0.273 148 S C 1.520 176.011 174.600 -0.183 0.000 1.339 148 S CA 0.731 58.907 58.200 -0.039 0.000 1.028 148 S CB 1.113 64.345 63.200 0.053 0.000 0.906 148 S HN 2.110 nan 8.310 nan 0.000 0.528 149 A N 3.553 126.169 122.820 -0.340 0.000 2.238 149 A HA 0.255 4.574 4.320 -0.002 0.000 0.208 149 A C -0.209 176.776 177.584 -0.999 0.000 1.177 149 A CA -0.339 51.215 52.037 -0.805 0.000 0.804 149 A CB -0.239 18.430 19.000 -0.551 0.000 0.823 149 A HN 0.777 nan 8.150 nan 0.000 0.482 150 W N -0.630 120.470 121.300 -0.334 0.000 2.587 150 W HA 0.593 5.251 4.660 -0.003 0.000 0.324 150 W C -0.115 176.430 176.519 0.044 0.000 1.040 150 W CA -0.586 56.649 57.345 -0.183 0.000 1.222 150 W CB 1.132 30.453 29.460 -0.231 0.000 1.381 150 W HN 0.117 nan 8.180 nan 0.000 0.483 151 E N 3.206 123.483 120.200 0.128 0.000 2.199 151 E HA 0.300 4.649 4.350 -0.002 0.000 0.265 151 E C -0.950 175.637 176.600 -0.021 0.000 0.882 151 E CA -0.845 55.526 56.400 -0.047 0.000 0.759 151 E CB 1.180 30.544 29.700 -0.560 0.000 1.148 151 E HN 0.299 nan 8.360 nan 0.000 0.412 152 K N 2.820 123.166 120.400 -0.091 0.000 2.185 152 K HA 0.207 4.525 4.320 -0.002 0.000 0.271 152 K C -0.984 175.619 176.600 0.005 0.000 1.013 152 K CA -0.434 55.601 56.287 -0.419 0.000 0.943 152 K CB 0.712 32.739 32.500 -0.788 0.000 0.998 152 K HN 0.465 nan 8.250 nan 0.000 0.468 153 D N 4.914 125.387 120.400 0.122 0.000 2.505 153 D HA 0.198 4.837 4.640 -0.002 0.000 0.250 153 D C -1.837 174.497 176.300 0.057 0.000 1.164 153 D CA -2.300 51.833 54.000 0.222 0.000 0.870 153 D CB 1.741 42.825 40.800 0.474 0.000 1.160 153 D HN 0.285 nan 8.370 nan 0.000 0.549 154 P HA -0.125 nan 4.420 nan 0.000 0.221 154 P C 1.520 178.801 177.300 -0.031 0.000 1.145 154 P CA 0.360 63.451 63.100 -0.015 0.000 0.795 154 P CB 0.600 32.296 31.700 -0.006 0.000 0.775 155 V N 0.790 120.681 119.914 -0.038 0.000 2.407 155 V HA -0.173 3.946 4.120 -0.002 0.000 0.248 155 V C 2.522 178.553 176.094 -0.105 0.000 1.055 155 V CA 2.695 64.950 62.300 -0.075 0.000 1.049 155 V CB -1.688 30.073 31.823 -0.104 0.000 0.662 155 V HN 0.375 nan 8.190 nan 0.000 0.455 156 T N -4.703 109.775 114.554 -0.126 0.000 2.975 156 T HA 0.389 4.737 4.350 -0.002 0.000 0.257 156 T C 1.537 176.199 174.700 -0.064 0.000 1.003 156 T CA 0.865 62.883 62.100 -0.135 0.000 0.932 156 T CB 0.993 69.706 68.868 -0.258 0.000 1.087 156 T HN 0.891 nan 8.240 nan 0.000 0.512 157 G N 1.415 110.190 108.800 -0.042 0.000 2.162 157 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.260 157 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.260 157 G C -0.100 174.803 174.900 0.005 0.000 0.976 157 G CA 0.385 45.464 45.100 -0.034 0.000 0.655 157 G HN 0.686 nan 8.290 nan 0.000 0.533 158 Q N -1.226 118.634 119.800 0.099 0.000 2.195 158 Q HA 0.676 5.015 4.340 -0.002 0.000 0.250 158 Q C -0.703 175.549 176.000 0.420 0.000 0.988 158 Q CA -0.815 55.168 55.803 0.300 0.000 0.911 158 Q CB 1.052 30.023 28.738 0.388 0.000 1.258 158 Q HN 0.309 nan 8.270 nan 0.000 0.475 159 Y N 0.011 120.546 120.300 0.392 0.000 2.420 159 Y HA 0.316 4.865 4.550 -0.002 0.000 0.334 159 Y C -0.517 175.670 175.900 0.478 0.000 1.094 159 Y CA -0.961 57.365 58.100 0.377 0.000 1.126 159 Y CB 0.884 39.461 38.460 0.196 0.000 1.217 159 Y HN 0.449 nan 8.280 nan 0.000 0.462 160 Y N 0.541 121.020 120.300 0.298 0.000 2.487 160 Y HA 0.718 5.267 4.550 -0.002 0.000 0.337 160 Y C -1.141 174.791 175.900 0.052 0.000 1.076 160 Y CA -1.857 56.127 58.100 -0.193 0.000 1.115 160 Y CB 0.774 38.673 38.460 -0.935 0.000 1.235 160 Y HN 0.508 nan 8.280 nan 0.000 0.468 161 L N 4.203 125.384 121.223 -0.069 0.000 2.326 161 L HA 0.435 4.773 4.340 -0.002 0.000 0.278 161 L C -0.894 175.826 176.870 -0.250 0.000 1.092 161 L CA -0.246 54.182 54.840 -0.687 0.000 0.810 161 L CB 0.196 41.638 42.059 -1.028 0.000 1.153 161 L HN 0.946 nan 8.230 nan 0.000 0.439 162 H N 2.384 121.191 119.070 -0.439 0.000 3.162 162 H HA 0.316 4.871 4.556 -0.002 0.000 0.309 162 H C -0.646 174.552 175.328 -0.216 0.000 1.156 162 H CA -0.676 55.247 56.048 -0.208 0.000 1.586 162 H CB -0.249 29.495 29.762 -0.030 0.000 1.740 162 H HN 0.484 nan 8.280 nan 0.000 0.525 163 Y N 1.923 122.049 120.300 -0.290 0.000 2.224 163 Y HA -0.065 4.484 4.550 -0.002 0.000 0.289 163 Y C 0.616 176.252 175.900 -0.439 0.000 1.146 163 Y CA 0.804 58.635 58.100 -0.448 0.000 1.182 163 Y CB -0.457 37.755 38.460 -0.415 0.000 0.983 163 Y HN 0.498 nan 8.280 nan 0.000 0.524 164 F N -1.108 118.873 119.950 0.052 0.000 2.637 164 F HA 0.497 5.022 4.527 -0.003 0.000 0.187 164 F C 1.744 177.560 175.800 0.026 0.000 1.055 164 F CA -0.515 57.306 58.000 -0.299 0.000 0.977 164 F CB -0.966 37.655 39.000 -0.632 0.000 2.212 164 F HN -0.199 nan 8.300 nan 0.000 0.645 165 G N -0.262 108.773 108.800 0.391 0.000 2.664 165 G HA2 0.145 4.103 3.960 -0.002 0.000 0.242 165 G HA3 0.145 4.103 3.960 -0.002 0.000 0.242 165 G C 0.575 175.509 174.900 0.057 0.000 1.225 165 G CA -0.469 44.887 45.100 0.427 0.000 0.849 165 G HN 0.440 nan 8.290 nan 0.000 0.581 166 R N -0.325 120.053 120.500 -0.202 0.000 2.193 166 R HA -0.077 4.262 4.340 -0.002 0.000 0.229 166 R C 1.849 178.039 176.300 -0.183 0.000 1.110 166 R CA 1.188 56.911 56.100 -0.628 0.000 0.988 166 R CB 0.034 30.142 30.300 -0.321 0.000 0.871 166 R HN 0.612 nan 8.270 nan 0.000 0.458 167 Q N 0.146 119.915 119.800 -0.051 0.000 2.212 167 Q HA 0.068 4.407 4.340 -0.002 0.000 0.213 167 Q C -0.228 175.749 176.000 -0.038 0.000 0.874 167 Q CA 0.132 55.911 55.803 -0.041 0.000 0.965 167 Q CB 0.905 29.645 28.738 0.003 0.000 1.074 167 Q HN 0.237 nan 8.270 nan 0.000 0.473 168 Q N 1.700 121.501 119.800 0.001 0.000 2.831 168 Q HA 0.223 4.562 4.340 -0.002 0.000 0.366 168 Q C -2.487 173.578 176.000 0.108 0.000 0.899 168 Q CA -1.842 54.007 55.803 0.076 0.000 0.987 168 Q CB 1.149 29.918 28.738 0.050 0.000 1.382 168 Q HN 0.117 nan 8.270 nan 0.000 0.403 169 P HA -0.030 nan 4.420 nan 0.000 0.267 169 P C -0.618 176.889 177.300 0.344 0.000 1.205 169 P CA 0.023 63.133 63.100 0.017 0.000 0.765 169 P CB 0.851 32.064 31.700 -0.812 0.000 0.828 170 D N 2.234 122.842 120.400 0.346 0.000 2.390 170 D HA 0.160 4.799 4.640 -0.002 0.000 0.249 170 D C 0.438 177.002 176.300 0.440 0.000 1.144 170 D CA 0.179 54.413 54.000 0.390 0.000 0.880 170 D CB 0.135 41.028 40.800 0.156 0.000 1.182 170 D HN 0.240 nan 8.370 nan 0.000 0.451 171 L N 2.626 124.021 121.223 0.287 0.000 2.426 171 L HA 0.124 4.463 4.340 -0.002 0.000 0.271 171 L C 0.893 177.783 176.870 0.033 0.000 1.169 171 L CA -0.295 54.496 54.840 -0.083 0.000 0.836 171 L CB 0.370 42.346 42.059 -0.139 0.000 1.112 171 L HN 0.339 nan 8.230 nan 0.000 0.465 172 N N 1.877 120.352 118.700 -0.374 0.000 2.602 172 N HA 0.023 4.761 4.740 -0.002 0.000 0.238 172 N C 0.234 175.575 175.510 -0.282 0.000 1.084 172 N CA -0.182 52.566 53.050 -0.504 0.000 0.952 172 N CB 0.336 38.301 38.487 -0.871 0.000 1.244 172 N HN 0.462 nan 8.380 nan 0.000 0.512 173 W N 1.298 122.476 121.300 -0.204 0.000 2.721 173 W HA 0.020 4.679 4.660 -0.002 0.000 0.245 173 W C 1.076 177.271 176.519 -0.540 0.000 1.276 173 W CA -0.003 57.072 57.345 -0.450 0.000 1.342 173 W CB 0.302 29.498 29.460 -0.441 0.000 1.135 173 W HN 0.461 nan 8.180 nan 0.000 0.654 174 D N -1.249 119.156 120.400 0.009 0.000 2.347 174 D HA -0.029 4.609 4.640 -0.002 0.000 0.215 174 D C 0.319 176.581 176.300 -0.063 0.000 0.976 174 D CA 0.895 54.953 54.000 0.095 0.000 0.884 174 D CB -0.088 40.842 40.800 0.216 0.000 0.915 174 D HN -0.107 nan 8.370 nan 0.000 0.526 175 T N 1.598 116.014 114.554 -0.229 0.000 2.753 175 T HA 0.186 4.535 4.350 -0.002 0.000 0.297 175 T C -1.738 172.743 174.700 -0.365 0.000 0.981 175 T CA -1.543 60.394 62.100 -0.271 0.000 0.956 175 T CB 2.197 70.864 68.868 -0.335 0.000 0.936 175 T HN -0.156 nan 8.240 nan 0.000 0.463 176 P HA -0.161 nan 4.420 nan 0.000 0.216 176 P C 1.461 178.549 177.300 -0.354 0.000 1.157 176 P CA 1.247 64.201 63.100 -0.243 0.000 0.880 176 P CB 0.212 31.840 31.700 -0.121 0.000 0.791 177 K N -0.870 119.321 120.400 -0.348 0.000 2.097 177 K HA -0.113 4.205 4.320 -0.002 0.000 0.206 177 K C 1.993 178.171 176.600 -0.703 0.000 1.049 177 K CA 0.901 56.952 56.287 -0.393 0.000 0.933 177 K CB -0.806 31.545 32.500 -0.249 0.000 0.717 177 K HN 0.144 nan 8.250 nan 0.000 0.442 178 L N 1.549 122.166 121.223 -1.009 0.000 2.056 178 L HA -0.143 4.195 4.340 -0.002 0.000 0.207 178 L C 2.059 178.228 176.870 -1.168 0.000 1.078 178 L CA 1.587 55.568 54.840 -1.431 0.000 0.749 178 L CB -0.438 40.760 42.059 -1.435 0.000 0.901 178 L HN 0.165 nan 8.230 nan 0.000 0.433 179 R N -0.252 119.624 120.500 -1.040 0.000 2.081 179 R HA -0.153 4.186 4.340 -0.002 0.000 0.235 179 R C 2.019 177.497 176.300 -1.370 0.000 1.131 179 R CA 1.303 56.630 56.100 -1.289 0.000 0.960 179 R CB -0.166 29.582 30.300 -0.919 0.000 0.856 179 R HN 0.414 nan 8.270 nan 0.000 0.436 180 E N 0.802 120.532 120.200 -0.784 0.000 2.110 180 E HA -0.175 4.173 4.350 -0.002 0.000 0.193 180 E C 1.871 178.243 176.600 -0.381 0.000 0.988 180 E CA 1.022 57.157 56.400 -0.440 0.000 0.804 180 E CB -0.019 29.563 29.700 -0.196 0.000 0.745 180 E HN 0.411 nan 8.360 nan 0.000 0.458 181 E N 0.533 120.450 120.200 -0.472 0.000 2.077 181 E HA -0.118 4.230 4.350 -0.002 0.000 0.193 181 E C 2.397 178.857 176.600 -0.234 0.000 0.989 181 E CA 0.584 56.814 56.400 -0.283 0.000 0.800 181 E CB -0.158 29.300 29.700 -0.404 0.000 0.746 181 E HN 0.278 nan 8.360 nan 0.000 0.452 182 L N 0.199 121.119 121.223 -0.505 0.000 2.083 182 L HA -0.200 4.138 4.340 -0.002 0.000 0.209 182 L C 2.506 179.289 176.870 -0.145 0.000 1.083 182 L CA 1.081 55.673 54.840 -0.412 0.000 0.752 182 L CB -0.627 40.999 42.059 -0.723 0.000 0.899 182 L HN 0.131 nan 8.230 nan 0.000 0.433 183 Y N 0.083 120.297 120.300 -0.143 0.000 2.242 183 Y HA -0.097 4.451 4.550 -0.002 0.000 0.291 183 Y C 2.659 178.558 175.900 -0.000 0.000 1.137 183 Y CA 0.413 58.488 58.100 -0.042 0.000 1.181 183 Y CB -1.210 37.232 38.460 -0.030 0.000 0.989 183 Y HN 0.096 nan 8.280 nan 0.000 0.527 184 A N -0.217 122.682 122.820 0.132 0.000 1.969 184 A HA -0.146 4.172 4.320 -0.002 0.000 0.218 184 A C 2.354 180.021 177.584 0.138 0.000 1.169 184 A CA 1.436 53.546 52.037 0.123 0.000 0.635 184 A CB -0.618 18.433 19.000 0.085 0.000 0.810 184 A HN 0.370 nan 8.150 nan 0.000 0.445 185 M N -0.140 119.530 119.600 0.116 0.000 2.132 185 M HA -0.038 4.440 4.480 -0.002 0.000 0.263 185 M C 1.857 178.332 176.300 0.292 0.000 1.065 185 M CA 1.584 56.978 55.300 0.157 0.000 1.122 185 M CB -0.767 31.858 32.600 0.042 0.000 1.365 185 M HN 0.433 nan 8.290 nan 0.000 0.411 186 L N -0.389 120.974 121.223 0.233 0.000 2.056 186 L HA -0.205 4.133 4.340 -0.002 0.000 0.207 186 L C 2.555 179.515 176.870 0.151 0.000 1.078 186 L CA 1.140 56.135 54.840 0.259 0.000 0.749 186 L CB -0.690 41.487 42.059 0.197 0.000 0.901 186 L HN 0.295 nan 8.230 nan 0.000 0.433 187 R N -0.620 119.931 120.500 0.084 0.000 2.127 187 R HA -0.204 4.135 4.340 -0.002 0.000 0.238 187 R C 2.260 178.597 176.300 0.062 0.000 1.134 187 R CA 1.579 57.691 56.100 0.019 0.000 0.975 187 R CB -0.512 29.878 30.300 0.149 0.000 0.865 187 R HN 0.245 nan 8.270 nan 0.000 0.447 188 F N -0.065 119.858 119.950 -0.045 0.000 2.134 188 F HA -0.215 4.311 4.527 -0.002 0.000 0.299 188 F C 1.420 177.049 175.800 -0.286 0.000 1.097 188 F CA 1.400 59.283 58.000 -0.196 0.000 1.264 188 F CB -0.157 38.659 39.000 -0.306 0.000 1.001 188 F HN -0.025 nan 8.300 nan 0.000 0.479 189 W N 0.255 121.601 121.300 0.076 0.000 2.494 189 W HA 0.050 4.708 4.660 -0.002 0.000 0.286 189 W C 2.207 178.704 176.519 -0.038 0.000 1.218 189 W CA 0.630 57.978 57.345 0.005 0.000 1.313 189 W CB -0.556 29.026 29.460 0.204 0.000 1.105 189 W HN -0.069 nan 8.180 nan 0.000 0.561 190 L N 0.128 121.390 121.223 0.064 0.000 2.131 190 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 190 L C 1.670 178.505 176.870 -0.057 0.000 1.092 190 L CA 1.085 55.824 54.840 -0.169 0.000 0.759 190 L CB -0.654 40.860 42.059 -0.909 0.000 0.903 190 L HN -0.080 nan 8.230 nan 0.000 0.435 191 D N 0.170 120.552 120.400 -0.030 0.000 2.310 191 D HA -0.119 4.519 4.640 -0.002 0.000 0.212 191 D C 1.879 178.179 176.300 -0.000 0.000 0.965 191 D CA 0.954 54.995 54.000 0.069 0.000 0.879 191 D CB 0.049 40.864 40.800 0.025 0.000 0.921 191 D HN 0.277 nan 8.370 nan 0.000 0.510 192 K N -0.597 119.773 120.400 -0.051 0.000 2.487 192 K HA 0.166 4.484 4.320 -0.002 0.000 0.192 192 K C 1.089 177.740 176.600 0.086 0.000 1.027 192 K CA 0.479 56.760 56.287 -0.010 0.000 1.054 192 K CB 0.615 33.115 32.500 0.001 0.000 0.824 192 K HN 0.113 nan 8.250 nan 0.000 0.510 193 G N 0.935 109.804 108.800 0.114 0.000 2.144 193 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.218 193 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.218 193 G C 0.114 175.103 174.900 0.148 0.000 0.988 193 G CA -0.277 44.894 45.100 0.119 0.000 0.659 193 G HN 0.090 nan 8.290 nan 0.000 0.522 194 V N 1.255 121.297 119.914 0.214 0.000 2.673 194 V HA 0.251 4.370 4.120 -0.002 0.000 0.303 194 V C 1.657 177.892 176.094 0.236 0.000 1.046 194 V CA 1.369 63.819 62.300 0.250 0.000 1.126 194 V CB 1.507 33.534 31.823 0.340 0.000 0.934 194 V HN 0.363 nan 8.190 nan 0.000 0.487 195 S N 2.615 118.454 115.700 0.232 0.000 2.558 195 S HA 0.324 4.793 4.470 -0.002 0.000 0.217 195 S C 0.582 175.443 174.600 0.435 0.000 0.975 195 S CA 0.589 58.955 58.200 0.278 0.000 0.912 195 S CB 0.379 63.660 63.200 0.136 0.000 0.776 195 S HN 1.097 nan 8.310 nan 0.000 0.526 196 G N 0.608 109.642 108.800 0.391 0.000 2.632 196 G HA2 0.610 4.568 3.960 -0.002 0.000 0.292 196 G HA3 0.610 4.568 3.960 -0.002 0.000 0.292 196 G C -1.637 173.420 174.900 0.262 0.000 1.465 196 G CA -0.775 44.545 45.100 0.366 0.000 0.824 196 G HN 0.117 nan 8.290 nan 0.000 0.509 197 M N 1.312 120.995 119.600 0.139 0.000 2.327 197 M HA 0.494 4.973 4.480 -0.002 0.000 0.298 197 M C -0.433 175.730 176.300 -0.228 0.000 1.065 197 M CA -0.908 54.353 55.300 -0.065 0.000 0.916 197 M CB 2.892 35.407 32.600 -0.141 0.000 1.630 197 M HN 0.435 nan 8.290 nan 0.000 0.442 198 R N 3.168 123.465 120.500 -0.338 0.000 2.265 198 R HA 0.431 4.769 4.340 -0.002 0.000 0.328 198 R C -1.976 174.111 176.300 -0.356 0.000 0.969 198 R CA -0.223 55.661 56.100 -0.360 0.000 0.832 198 R CB 0.556 30.355 30.300 -0.834 0.000 1.139 198 R HN 0.577 nan 8.270 nan 0.000 0.457 199 F N 3.144 123.093 119.950 -0.002 0.000 2.375 199 F HA 0.342 4.867 4.527 -0.003 0.000 0.362 199 F C 1.061 176.912 175.800 0.085 0.000 1.129 199 F CA -0.362 57.704 58.000 0.110 0.000 1.154 199 F CB 1.268 40.352 39.000 0.141 0.000 1.205 199 F HN 0.542 nan 8.300 nan 0.000 0.513 200 A N 2.605 125.574 122.820 0.248 0.000 2.520 200 A HA 0.256 4.575 4.320 -0.002 0.000 0.245 200 A C 1.128 178.844 177.584 0.220 0.000 1.072 200 A CA 0.276 52.440 52.037 0.211 0.000 0.761 200 A CB -0.279 18.899 19.000 0.297 0.000 1.004 200 A HN 0.934 nan 8.150 nan 0.000 0.499 201 T N 1.823 116.450 114.554 0.122 0.000 3.473 201 T HA -0.168 4.180 4.350 -0.002 0.000 0.403 201 T C 0.850 175.574 174.700 0.039 0.000 0.768 201 T CA 0.974 63.166 62.100 0.154 0.000 2.009 201 T CB -1.548 67.515 68.868 0.325 0.000 1.715 201 T HN 1.563 nan 8.240 nan 0.000 0.666 202 V N 1.378 121.217 119.914 -0.126 0.000 2.867 202 V HA 0.117 4.236 4.120 -0.002 0.000 0.260 202 V C 2.343 178.037 176.094 -0.667 0.000 1.099 202 V CA 2.465 64.410 62.300 -0.592 0.000 1.122 202 V CB -0.692 30.981 31.823 -0.249 0.000 0.708 202 V HN 0.925 nan 8.190 nan 0.000 0.490 203 A N -0.428 122.241 122.820 -0.251 0.000 2.218 203 A HA 0.025 4.344 4.320 -0.002 0.000 0.209 203 A C 2.024 179.582 177.584 -0.044 0.000 1.168 203 A CA 1.139 53.133 52.037 -0.073 0.000 0.804 203 A CB -0.443 18.533 19.000 -0.040 0.000 0.834 203 A HN 0.674 nan 8.150 nan 0.000 0.482 204 T N -4.359 110.209 114.554 0.022 0.000 3.105 204 T HA 0.123 4.472 4.350 -0.002 0.000 0.253 204 T C 1.207 176.113 174.700 0.343 0.000 1.047 204 T CA -0.089 62.156 62.100 0.243 0.000 0.944 204 T CB -0.562 68.573 68.868 0.445 0.000 1.016 204 T HN 0.291 nan 8.240 nan 0.000 0.544 205 Y N 2.344 122.654 120.300 0.016 0.000 2.207 205 Y HA 0.181 4.730 4.550 -0.002 0.000 0.287 205 Y C 1.761 177.677 175.900 0.026 0.000 1.156 205 Y CA -0.406 57.585 58.100 -0.182 0.000 1.182 205 Y CB -0.913 37.051 38.460 -0.826 0.000 0.979 205 Y HN 0.338 nan 8.280 nan 0.000 0.521 206 S N 0.703 116.538 115.700 0.226 0.000 2.457 206 S HA 0.438 4.906 4.470 -0.002 0.000 0.289 206 S C -0.313 174.409 174.600 0.203 0.000 1.163 206 S CA -0.714 57.642 58.200 0.260 0.000 1.078 206 S CB 0.439 63.678 63.200 0.065 0.000 0.987 206 S HN -0.008 nan 8.310 nan 0.000 0.482 207 K N 2.328 122.851 120.400 0.204 0.000 2.095 207 K HA 0.458 4.776 4.320 -0.002 0.000 0.252 207 K C -0.209 176.379 176.600 -0.020 0.000 0.977 207 K CA -0.379 55.950 56.287 0.070 0.000 0.900 207 K CB 0.953 33.341 32.500 -0.186 0.000 1.060 207 K HN 0.527 nan 8.250 nan 0.000 0.449 208 T N 4.661 119.186 114.554 -0.048 0.000 2.752 208 T HA 0.185 4.533 4.350 -0.002 0.000 0.295 208 T C -2.324 172.181 174.700 -0.325 0.000 0.923 208 T CA -1.209 60.842 62.100 -0.083 0.000 1.112 208 T CB 0.341 69.262 68.868 0.087 0.000 0.884 208 T HN 0.363 nan 8.240 nan 0.000 0.525 209 P HA 0.094 nan 4.420 nan 0.000 0.261 209 P C 0.991 178.190 177.300 -0.168 0.000 1.183 209 P CA 0.541 63.534 63.100 -0.178 0.000 0.761 209 P CB 0.370 32.040 31.700 -0.049 0.000 0.785 210 G N 3.355 112.049 108.800 -0.177 0.000 2.199 210 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.254 210 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.254 210 G C 0.355 175.291 174.900 0.060 0.000 0.982 210 G CA -0.111 44.974 45.100 -0.026 0.000 0.632 210 G HN 0.379 nan 8.290 nan 0.000 0.529 211 F N 0.270 120.277 119.950 0.095 0.000 2.907 211 F HA -0.139 4.386 4.527 -0.003 0.000 0.244 211 F C -0.539 175.238 175.800 -0.038 0.000 1.007 211 F CA 0.516 58.544 58.000 0.047 0.000 0.872 211 F CB -1.774 37.249 39.000 0.039 0.000 0.767 211 F HN 0.368 nan 8.300 nan 0.000 0.837 212 P HA 0.030 nan 4.420 nan 0.000 0.271 212 P C 0.347 177.711 177.300 0.106 0.000 1.233 212 P CA -0.089 63.068 63.100 0.095 0.000 0.789 212 P CB 0.890 32.642 31.700 0.087 0.000 0.951 213 D N 0.369 120.807 120.400 0.063 0.000 2.362 213 D HA 0.180 4.818 4.640 -0.002 0.000 0.242 213 D C 0.413 176.799 176.300 0.144 0.000 1.132 213 D CA -0.008 54.039 54.000 0.077 0.000 0.907 213 D CB 0.704 41.522 40.800 0.030 0.000 1.195 213 D HN 0.238 nan 8.370 nan 0.000 0.429 214 L N 1.351 122.688 121.223 0.190 0.000 2.371 214 L HA 0.137 4.476 4.340 -0.002 0.000 0.272 214 L C 1.462 178.377 176.870 0.075 0.000 1.124 214 L CA -0.473 54.460 54.840 0.156 0.000 0.816 214 L CB 0.806 42.955 42.059 0.151 0.000 1.129 214 L HN 0.445 nan 8.230 nan 0.000 0.448 215 T N -0.508 114.076 114.554 0.050 0.000 2.726 215 T HA 0.163 4.511 4.350 -0.002 0.000 0.294 215 T C -1.850 172.858 174.700 0.013 0.000 1.013 215 T CA -1.410 60.706 62.100 0.025 0.000 0.996 215 T CB 0.637 69.514 68.868 0.017 0.000 1.016 215 T HN 0.372 nan 8.240 nan 0.000 0.529 216 P HA 0.059 nan 4.420 nan 0.000 0.218 216 P C 1.763 179.059 177.300 -0.007 0.000 1.149 216 P CA 1.690 64.789 63.100 -0.003 0.000 0.817 216 P CB -0.280 31.416 31.700 -0.006 0.000 0.785 217 E N 0.313 120.507 120.200 -0.010 0.000 2.046 217 E HA -0.215 4.133 4.350 -0.002 0.000 0.190 217 E C 1.977 178.559 176.600 -0.029 0.000 0.982 217 E CA 1.197 57.585 56.400 -0.020 0.000 0.800 217 E CB -1.594 28.093 29.700 -0.021 0.000 0.756 217 E HN 0.399 nan 8.360 nan 0.000 0.449 218 Q N -1.278 118.507 119.800 -0.024 0.000 2.167 218 Q HA -0.062 4.277 4.340 -0.002 0.000 0.202 218 Q C 2.289 178.268 176.000 -0.036 0.000 0.970 218 Q CA 1.600 57.377 55.803 -0.043 0.000 0.855 218 Q CB -0.146 28.578 28.738 -0.024 0.000 0.911 218 Q HN 0.503 nan 8.270 nan 0.000 0.438 219 M N 1.345 120.942 119.600 -0.005 0.000 2.279 219 M HA -0.149 4.329 4.480 -0.002 0.000 0.264 219 M C 2.084 178.419 176.300 0.058 0.000 1.062 219 M CA 2.024 57.335 55.300 0.019 0.000 1.099 219 M CB -0.325 32.277 32.600 0.003 0.000 1.394 219 M HN 0.052 nan 8.290 nan 0.000 0.426 220 K N 0.099 120.507 120.400 0.012 0.000 2.283 220 K HA -0.026 4.292 4.320 -0.002 0.000 0.202 220 K C 1.093 177.675 176.600 -0.031 0.000 1.048 220 K CA 1.700 57.989 56.287 0.003 0.000 0.948 220 K CB -1.058 31.426 32.500 -0.026 0.000 0.742 220 K HN 0.779 nan 8.250 nan 0.000 0.458 221 N N -0.505 118.142 118.700 -0.087 0.000 2.700 221 N HA 0.166 4.904 4.740 -0.002 0.000 0.242 221 N C 0.487 175.776 175.510 -0.368 0.000 1.541 221 N CA -0.087 52.815 53.050 -0.247 0.000 0.764 221 N CB 0.144 38.508 38.487 -0.204 0.000 1.319 221 N HN 0.210 nan 8.380 nan 0.000 0.518 222 F N 0.191 119.878 119.950 -0.437 0.000 2.333 222 F HA 0.154 4.680 4.527 -0.002 0.000 0.300 222 F C 2.108 177.297 175.800 -1.019 0.000 1.083 222 F CA 0.828 58.364 58.000 -0.775 0.000 1.395 222 F CB -0.622 37.802 39.000 -0.961 0.000 1.056 222 F HN 0.184 nan 8.300 nan 0.000 0.529 223 A N 0.679 122.763 122.820 -1.226 0.000 1.986 223 A HA -0.274 4.044 4.320 -0.002 0.000 0.220 223 A C 2.406 179.634 177.584 -0.593 0.000 1.171 223 A CA 2.008 53.550 52.037 -0.825 0.000 0.640 223 A CB -0.952 17.590 19.000 -0.763 0.000 0.811 223 A HN 0.657 nan 8.150 nan 0.000 0.451 224 E N -0.393 119.507 120.200 -0.499 0.000 2.122 224 E HA 0.032 4.380 4.350 -0.002 0.000 0.190 224 E C 2.088 178.542 176.600 -0.243 0.000 0.977 224 E CA 0.760 56.963 56.400 -0.328 0.000 0.820 224 E CB -0.251 29.296 29.700 -0.255 0.000 0.770 224 E HN 0.493 nan 8.360 nan 0.000 0.462 225 A N 0.598 123.246 122.820 -0.287 0.000 1.933 225 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 225 A C 1.683 179.225 177.584 -0.070 0.000 1.175 225 A CA 1.148 53.083 52.037 -0.170 0.000 0.628 225 A CB -0.812 18.076 19.000 -0.186 0.000 0.814 225 A HN 0.409 nan 8.150 nan 0.000 0.444 226 Y N 1.096 121.210 120.300 -0.311 0.000 2.574 226 Y HA -0.058 4.490 4.550 -0.002 0.000 0.294 226 Y C 2.504 178.307 175.900 -0.162 0.000 1.142 226 Y CA 1.020 58.898 58.100 -0.369 0.000 1.314 226 Y CB -1.296 36.703 38.460 -0.769 0.000 0.991 226 Y HN 0.505 nan 8.280 nan 0.000 0.555 227 T N -3.882 110.667 114.554 -0.008 0.000 3.105 227 T HA 0.062 4.410 4.350 -0.002 0.000 0.253 227 T C 0.930 175.638 174.700 0.012 0.000 1.047 227 T CA -0.043 62.056 62.100 -0.002 0.000 0.944 227 T CB 0.081 68.916 68.868 -0.055 0.000 1.016 227 T HN 0.032 nan 8.240 nan 0.000 0.544 228 Q N 1.655 121.463 119.800 0.013 0.000 2.201 228 Q HA 0.325 4.663 4.340 -0.002 0.000 0.217 228 Q C 0.919 176.927 176.000 0.013 0.000 0.860 228 Q CA -0.271 55.539 55.803 0.010 0.000 0.984 228 Q CB 0.333 29.073 28.738 0.004 0.000 1.095 228 Q HN 0.643 nan 8.270 nan 0.000 0.477 229 G N 3.021 111.831 108.800 0.018 0.000 2.305 229 G HA2 0.105 4.064 3.960 -0.002 0.000 0.243 229 G HA3 0.105 4.064 3.960 -0.002 0.000 0.243 229 G C -1.328 173.543 174.900 -0.048 0.000 1.288 229 G CA -0.650 44.456 45.100 0.010 0.000 0.901 229 G HN 0.069 nan 8.290 nan 0.000 0.516 230 P HA -0.060 nan 4.420 nan 0.000 0.226 230 P C 0.673 177.886 177.300 -0.145 0.000 1.153 230 P CA 0.745 63.801 63.100 -0.072 0.000 0.777 230 P CB 0.478 32.151 31.700 -0.044 0.000 0.794 231 N N -0.822 117.736 118.700 -0.237 0.000 2.204 231 N HA 0.054 4.793 4.740 -0.002 0.000 0.219 231 N C 1.459 176.567 175.510 -0.671 0.000 1.151 231 N CA -0.226 52.517 53.050 -0.511 0.000 0.867 231 N CB 0.004 38.044 38.487 -0.745 0.000 1.043 231 N HN 0.056 nan 8.380 nan 0.000 0.516 232 L N 1.562 122.541 121.223 -0.407 0.000 1.971 232 L HA -0.191 4.147 4.340 -0.002 0.000 0.215 232 L C 2.043 178.595 176.870 -0.530 0.000 1.072 232 L CA 2.016 56.591 54.840 -0.440 0.000 0.758 232 L CB -0.601 41.155 42.059 -0.504 0.000 0.889 232 L HN 0.258 nan 8.230 nan 0.000 0.433 233 H N -0.868 118.036 119.070 -0.277 0.000 2.462 233 H HA -0.066 4.489 4.556 -0.002 0.000 0.292 233 H C 2.333 177.573 175.328 -0.146 0.000 1.049 233 H CA 1.275 57.171 56.048 -0.253 0.000 1.334 233 H CB -0.081 29.504 29.762 -0.294 0.000 1.404 233 H HN 0.409 nan 8.280 nan 0.000 0.544 234 R N 0.425 120.865 120.500 -0.100 0.000 2.073 234 R HA -0.159 4.180 4.340 -0.002 0.000 0.234 234 R C 1.637 178.008 176.300 0.120 0.000 1.134 234 R CA 1.307 57.382 56.100 -0.042 0.000 0.952 234 R CB -0.099 30.109 30.300 -0.153 0.000 0.850 234 R HN 0.179 nan 8.270 nan 0.000 0.433 235 Y N 0.928 121.276 120.300 0.080 0.000 2.200 235 Y HA -0.105 4.443 4.550 -0.002 0.000 0.290 235 Y C 2.202 178.211 175.900 0.183 0.000 1.137 235 Y CA 0.668 58.884 58.100 0.194 0.000 1.163 235 Y CB -0.633 37.917 38.460 0.149 0.000 0.988 235 Y HN 0.047 nan 8.280 nan 0.000 0.518 236 L N -0.519 120.806 121.223 0.171 0.000 2.093 236 L HA -0.227 4.111 4.340 -0.002 0.000 0.208 236 L C 2.274 179.240 176.870 0.160 0.000 1.085 236 L CA 1.344 56.255 54.840 0.119 0.000 0.755 236 L CB -0.635 41.406 42.059 -0.030 0.000 0.904 236 L HN 0.246 nan 8.230 nan 0.000 0.435 237 Q N -0.295 119.580 119.800 0.126 0.000 2.172 237 Q HA -0.220 4.119 4.340 -0.002 0.000 0.200 237 Q C 2.093 178.183 176.000 0.151 0.000 0.964 237 Q CA 1.190 57.054 55.803 0.100 0.000 0.855 237 Q CB 0.011 28.774 28.738 0.042 0.000 0.918 237 Q HN 0.470 nan 8.270 nan 0.000 0.444 238 E N 0.816 121.136 120.200 0.201 0.000 2.072 238 E HA -0.208 4.141 4.350 -0.002 0.000 0.191 238 E C 1.998 178.621 176.600 0.039 0.000 0.985 238 E CA 0.865 57.374 56.400 0.182 0.000 0.801 238 E CB -0.015 29.880 29.700 0.324 0.000 0.750 238 E HN 0.295 nan 8.360 nan 0.000 0.452 239 M N -0.356 119.321 119.600 0.128 0.000 2.159 239 M HA -0.215 4.264 4.480 -0.002 0.000 0.263 239 M C 2.094 178.451 176.300 0.096 0.000 1.063 239 M CA 1.942 57.216 55.300 -0.043 0.000 1.110 239 M CB -0.192 32.665 32.600 0.428 0.000 1.374 239 M HN 0.216 nan 8.290 nan 0.000 0.411 240 H N -0.341 118.821 119.070 0.153 0.000 2.357 240 H HA -0.131 4.424 4.556 -0.002 0.000 0.301 240 H C 2.121 177.488 175.328 0.066 0.000 1.082 240 H CA 1.851 58.031 56.048 0.218 0.000 1.342 240 H CB 0.165 30.013 29.762 0.144 0.000 1.389 240 H HN 0.369 nan 8.280 nan 0.000 0.511 241 E N 0.798 121.122 120.200 0.207 0.000 2.072 241 E HA -0.135 4.213 4.350 -0.002 0.000 0.191 241 E C 1.618 178.228 176.600 0.016 0.000 0.985 241 E CA 1.050 57.510 56.400 0.101 0.000 0.801 241 E CB 0.150 29.904 29.700 0.089 0.000 0.750 241 E HN 0.519 nan 8.360 nan 0.000 0.452 242 K N -0.296 120.067 120.400 -0.061 0.000 2.314 242 K HA 0.050 4.369 4.320 -0.002 0.000 0.198 242 K C 1.913 178.532 176.600 0.033 0.000 1.045 242 K CA 0.417 56.680 56.287 -0.041 0.000 0.988 242 K CB 0.844 33.182 32.500 -0.269 0.000 0.783 242 K HN 0.014 nan 8.250 nan 0.000 0.484 243 V N -0.450 119.388 119.914 -0.126 0.000 3.240 243 V HA -0.010 4.109 4.120 -0.002 0.000 0.218 243 V C 1.572 177.552 176.094 -0.191 0.000 1.190 243 V CA 0.302 62.508 62.300 -0.156 0.000 1.280 243 V CB -0.585 30.910 31.823 -0.546 0.000 1.244 243 V HN -0.053 nan 8.190 nan 0.000 0.512 244 F N 1.660 121.621 119.950 0.018 0.000 2.250 244 F HA -0.177 4.349 4.527 -0.002 0.000 0.301 244 F C 2.060 177.753 175.800 -0.178 0.000 1.077 244 F CA 1.870 59.826 58.000 -0.074 0.000 1.348 244 F CB -0.588 38.237 39.000 -0.291 0.000 1.040 244 F HN 0.299 nan 8.300 nan 0.000 0.509 245 D N -1.331 118.924 120.400 -0.242 0.000 2.378 245 D HA -0.144 4.494 4.640 -0.002 0.000 0.222 245 D C 1.604 177.664 176.300 -0.399 0.000 0.980 245 D CA 1.011 54.840 54.000 -0.284 0.000 0.907 245 D CB -0.171 40.441 40.800 -0.315 0.000 0.899 245 D HN 0.284 nan 8.370 nan 0.000 0.527 246 H N -1.657 117.416 119.070 0.005 0.000 2.652 246 H HA 0.189 4.744 4.556 -0.002 0.000 0.274 246 H C -0.340 174.726 175.328 -0.437 0.000 1.021 246 H CA 0.118 56.044 56.048 -0.204 0.000 1.187 246 H CB 0.164 29.746 29.762 -0.301 0.000 1.505 246 H HN 0.184 nan 8.280 nan 0.000 0.530 247 Y N 0.375 120.745 120.300 0.117 0.000 2.790 247 Y HA 0.226 4.775 4.550 -0.003 0.000 0.323 247 Y C 0.250 176.260 175.900 0.183 0.000 1.230 247 Y CA -1.286 56.905 58.100 0.151 0.000 1.121 247 Y CB 1.133 39.689 38.460 0.160 0.000 1.328 247 Y HN -0.058 nan 8.280 nan 0.000 0.514 248 D N -0.140 120.496 120.400 0.394 0.000 2.963 248 D HA 0.434 5.073 4.640 -0.002 0.000 0.361 248 D C -0.902 175.652 176.300 0.422 0.000 1.317 248 D CA -0.252 53.962 54.000 0.356 0.000 0.832 248 D CB -0.065 40.909 40.800 0.291 0.000 1.135 248 D HN 0.578 nan 8.370 nan 0.000 0.476 249 A N 0.088 123.171 122.820 0.438 0.000 2.306 249 A HA 0.574 4.893 4.320 -0.002 0.000 0.314 249 A C -0.121 177.645 177.584 0.302 0.000 1.164 249 A CA -0.803 51.490 52.037 0.427 0.000 0.822 249 A CB 1.728 20.989 19.000 0.436 0.000 1.130 249 A HN 0.292 nan 8.150 nan 0.000 0.496 250 V N 2.488 122.537 119.914 0.224 0.000 2.607 250 V HA 0.627 4.745 4.120 -0.002 0.000 0.289 250 V C 0.393 176.394 176.094 -0.155 0.000 1.053 250 V CA 0.516 62.687 62.300 -0.216 0.000 0.996 250 V CB 1.426 32.878 31.823 -0.618 0.000 0.995 250 V HN 1.171 nan 8.190 nan 0.000 0.476 251 T N 4.234 118.611 114.554 -0.296 0.000 2.829 251 T HA 0.837 5.185 4.350 -0.002 0.000 0.280 251 T C -0.478 174.133 174.700 -0.148 0.000 0.999 251 T CA -0.203 61.806 62.100 -0.152 0.000 0.983 251 T CB 1.586 70.265 68.868 -0.316 0.000 0.968 251 T HN 1.400 nan 8.240 nan 0.000 0.446 252 A N 2.209 125.039 122.820 0.018 0.000 2.357 252 A HA 0.831 5.149 4.320 -0.002 0.000 0.295 252 A C 0.281 177.975 177.584 0.184 0.000 1.121 252 A CA -0.767 51.251 52.037 -0.032 0.000 0.742 252 A CB 0.973 19.889 19.000 -0.140 0.000 1.181 252 A HN 1.289 nan 8.150 nan 0.000 0.454 253 G N 0.948 109.820 108.800 0.120 0.000 2.348 253 G HA2 0.495 4.454 3.960 -0.002 0.000 0.312 253 G HA3 0.495 4.454 3.960 -0.002 0.000 0.312 253 G C -0.279 174.715 174.900 0.158 0.000 1.126 253 G CA -0.334 44.853 45.100 0.145 0.000 0.865 253 G HN 0.771 nan 8.290 nan 0.000 0.474 254 E N 2.872 123.140 120.200 0.113 0.000 2.001 254 E HA 0.175 4.523 4.350 -0.002 0.000 0.279 254 E C -0.103 176.491 176.600 -0.011 0.000 1.045 254 E CA -0.456 56.005 56.400 0.101 0.000 0.833 254 E CB 0.322 30.033 29.700 0.019 0.000 1.077 254 E HN 0.383 nan 8.360 nan 0.000 0.397 255 I N 6.460 126.979 120.570 -0.084 0.000 2.191 255 I HA 0.106 4.275 4.170 -0.002 0.000 0.289 255 I C -0.043 175.883 176.117 -0.319 0.000 1.141 255 I CA -0.538 60.571 61.300 -0.319 0.000 1.430 255 I CB -0.480 37.188 38.000 -0.553 0.000 1.497 255 I HN 0.456 nan 8.210 nan 0.000 0.636 256 F N 3.873 123.484 119.950 -0.565 0.000 2.456 256 F HA 0.515 5.040 4.527 -0.002 0.000 0.358 256 F C 1.316 176.795 175.800 -0.534 0.000 1.095 256 F CA 0.087 57.521 58.000 -0.945 0.000 1.216 256 F CB 0.772 39.243 39.000 -0.881 0.000 1.125 256 F HN 0.564 nan 8.300 nan 0.000 0.549 257 G N 3.579 111.709 108.800 -1.118 0.000 2.234 257 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.260 257 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.260 257 G C 0.234 174.862 174.900 -0.453 0.000 0.987 257 G CA 0.081 44.642 45.100 -0.899 0.000 0.625 257 G HN 1.338 nan 8.290 nan 0.000 0.532 258 A N 0.842 123.463 122.820 -0.332 0.000 2.340 258 A HA 0.722 5.040 4.320 -0.002 0.000 0.268 258 A C -1.639 175.867 177.584 -0.130 0.000 1.100 258 A CA -0.858 51.071 52.037 -0.180 0.000 0.803 258 A CB 0.362 19.293 19.000 -0.114 0.000 1.043 258 A HN 0.182 nan 8.150 nan 0.000 0.488 259 P HA 0.094 nan 4.420 nan 0.000 0.268 259 P C 0.836 178.118 177.300 -0.030 0.000 1.205 259 P CA -0.399 62.669 63.100 -0.054 0.000 0.771 259 P CB 0.508 32.187 31.700 -0.035 0.000 0.858 260 L N 3.874 125.080 121.223 -0.029 0.000 2.187 260 L HA -0.181 4.157 4.340 -0.002 0.000 0.213 260 L C 1.677 178.546 176.870 -0.000 0.000 1.100 260 L CA 1.712 56.540 54.840 -0.020 0.000 0.765 260 L CB -1.073 40.973 42.059 -0.022 0.000 0.904 260 L HN 0.411 nan 8.230 nan 0.000 0.437 261 N N -1.256 117.446 118.700 0.003 0.000 2.520 261 N HA -0.227 4.511 4.740 -0.002 0.000 0.185 261 N C 1.427 176.957 175.510 0.032 0.000 1.068 261 N CA 0.917 53.974 53.050 0.011 0.000 0.911 261 N CB -0.223 38.265 38.487 0.002 0.000 0.961 261 N HN 0.616 nan 8.380 nan 0.000 0.446 262 Q N 0.155 119.994 119.800 0.065 0.000 2.384 262 Q HA 0.163 4.501 4.340 -0.002 0.000 0.207 262 Q C 1.963 178.118 176.000 0.258 0.000 0.904 262 Q CA -0.114 55.770 55.803 0.135 0.000 0.933 262 Q CB 0.548 29.398 28.738 0.186 0.000 1.077 262 Q HN 0.142 nan 8.270 nan 0.000 0.522 263 V N 1.857 121.873 119.914 0.171 0.000 2.380 263 V HA -0.216 3.902 4.120 -0.002 0.000 0.251 263 V C -0.980 175.255 176.094 0.233 0.000 1.063 263 V CA 1.969 64.368 62.300 0.166 0.000 1.055 263 V CB -1.249 30.576 31.823 0.002 0.000 0.657 263 V HN 0.287 nan 8.190 nan 0.000 0.455 264 P HA -0.099 nan 4.420 nan 0.000 0.222 264 P C 1.760 179.088 177.300 0.047 0.000 1.147 264 P CA 1.167 64.320 63.100 0.089 0.000 0.790 264 P CB -0.080 31.647 31.700 0.046 0.000 0.780 265 L N -2.945 118.268 121.223 -0.018 0.000 2.275 265 L HA -0.103 4.236 4.340 -0.002 0.000 0.215 265 L C 1.889 178.577 176.870 -0.304 0.000 1.119 265 L CA 1.243 55.877 54.840 -0.343 0.000 0.790 265 L CB -0.766 40.806 42.059 -0.813 0.000 0.919 265 L HN -0.039 nan 8.230 nan 0.000 0.443 266 F N -0.100 119.821 119.950 -0.050 0.000 2.387 266 F HA 0.018 4.543 4.527 -0.002 0.000 0.294 266 F C 2.085 177.889 175.800 0.006 0.000 1.093 266 F CA 0.733 58.758 58.000 0.041 0.000 1.420 266 F CB -0.078 38.954 39.000 0.053 0.000 1.086 266 F HN -0.007 nan 8.300 nan 0.000 0.531 267 I N -4.204 116.494 120.570 0.213 0.000 4.181 267 I HA 0.184 4.353 4.170 -0.002 0.000 0.331 267 I C 0.344 176.548 176.117 0.146 0.000 1.312 267 I CA -0.218 61.175 61.300 0.156 0.000 1.146 267 I CB -0.182 37.906 38.000 0.146 0.000 1.074 267 I HN -0.225 nan 8.210 nan 0.000 0.402 268 D N 3.199 123.662 120.400 0.106 0.000 2.502 268 D HA -0.070 4.568 4.640 -0.002 0.000 0.249 268 D C 1.548 177.905 176.300 0.094 0.000 1.188 268 D CA 0.875 54.940 54.000 0.109 0.000 0.890 268 D CB 1.327 42.143 40.800 0.027 0.000 1.140 268 D HN 0.431 nan 8.370 nan 0.000 0.505 269 S N 4.511 120.319 115.700 0.179 0.000 2.420 269 S HA -0.232 4.237 4.470 -0.002 0.000 0.237 269 S C 1.684 176.310 174.600 0.043 0.000 1.023 269 S CA 0.784 59.079 58.200 0.159 0.000 0.991 269 S CB -0.079 63.274 63.200 0.255 0.000 0.792 269 S HN 0.580 nan 8.310 nan 0.000 0.488 270 R N 0.941 121.412 120.500 -0.047 0.000 2.148 270 R HA 0.146 4.485 4.340 -0.002 0.000 0.227 270 R C 2.499 178.724 176.300 -0.124 0.000 1.103 270 R CA 1.107 57.123 56.100 -0.139 0.000 0.983 270 R CB -0.222 29.897 30.300 -0.302 0.000 0.874 270 R HN 0.462 nan 8.270 nan 0.000 0.451 271 R N 0.773 121.205 120.500 -0.114 0.000 2.276 271 R HA 0.048 4.387 4.340 -0.002 0.000 0.203 271 R C 0.063 176.258 176.300 -0.175 0.000 1.017 271 R CA 0.198 56.219 56.100 -0.132 0.000 1.010 271 R CB 0.072 30.294 30.300 -0.130 0.000 0.900 271 R HN 0.041 nan 8.270 nan 0.000 0.469 272 K N 0.680 120.944 120.400 -0.227 0.000 3.419 272 K HA -0.257 4.062 4.320 -0.002 0.000 0.272 272 K C -0.327 175.933 176.600 -0.566 0.000 0.973 272 K CA 0.699 56.646 56.287 -0.566 0.000 0.749 272 K CB -0.896 31.232 32.500 -0.620 0.000 1.403 272 K HN 0.433 nan 8.250 nan 0.000 0.456 273 E N -0.270 119.826 120.200 -0.173 0.000 2.933 273 E HA 0.324 4.673 4.350 -0.002 0.000 0.246 273 E C 0.340 177.020 176.600 0.133 0.000 1.066 273 E CA -0.467 55.947 56.400 0.024 0.000 0.984 273 E CB 0.409 30.119 29.700 0.017 0.000 2.860 273 E HN 0.141 nan 8.360 nan 0.000 0.586 274 L N 1.315 122.579 121.223 0.068 0.000 2.313 274 L HA 0.299 4.638 4.340 -0.002 0.000 0.268 274 L C 0.398 177.274 176.870 0.010 0.000 1.010 274 L CA -0.652 54.189 54.840 0.002 0.000 0.814 274 L CB 1.112 43.173 42.059 0.003 0.000 1.304 274 L HN 0.215 nan 8.230 nan 0.000 0.441 275 D N 0.551 120.881 120.400 -0.116 0.000 2.262 275 D HA 0.109 4.748 4.640 -0.002 0.000 0.212 275 D C 0.255 176.500 176.300 -0.091 0.000 0.964 275 D CA 1.144 55.024 54.000 -0.200 0.000 0.875 275 D CB 0.614 40.938 40.800 -0.794 0.000 0.996 275 D HN 0.458 nan 8.370 nan 0.000 0.497 276 M N -1.321 118.196 119.600 -0.139 0.000 2.683 276 M HA 0.703 5.181 4.480 -0.002 0.000 0.274 276 M C -1.828 174.383 176.300 -0.147 0.000 1.272 276 M CA -1.143 54.128 55.300 -0.048 0.000 0.833 276 M CB 2.820 35.436 32.600 0.026 0.000 1.708 276 M HN -0.244 nan 8.290 nan 0.000 0.463 277 A N 1.095 123.807 122.820 -0.181 0.000 2.350 277 A HA 0.881 5.200 4.320 -0.002 0.000 0.324 277 A C -1.878 175.533 177.584 -0.289 0.000 1.118 277 A CA -0.502 51.422 52.037 -0.189 0.000 0.783 277 A CB 0.968 19.904 19.000 -0.106 0.000 1.236 277 A HN 0.686 nan 8.150 nan 0.000 0.457 278 F N 1.580 121.476 119.950 -0.090 0.000 2.402 278 F HA 0.504 5.029 4.527 -0.002 0.000 0.355 278 F C 1.046 176.940 175.800 0.157 0.000 1.123 278 F CA 0.043 58.042 58.000 -0.001 0.000 1.021 278 F CB 2.284 41.168 39.000 -0.192 0.000 1.160 278 F HN 0.646 nan 8.300 nan 0.000 0.451 279 T N -1.052 113.732 114.554 0.384 0.000 2.950 279 T HA 0.477 4.826 4.350 -0.002 0.000 0.288 279 T C 0.016 175.042 174.700 0.544 0.000 1.035 279 T CA -0.461 61.846 62.100 0.345 0.000 1.028 279 T CB 1.371 70.297 68.868 0.097 0.000 1.109 279 T HN 0.261 nan 8.240 nan 0.000 0.514 280 F N -0.152 119.857 119.950 0.098 0.000 2.678 280 F HA 0.291 4.816 4.527 -0.002 0.000 0.305 280 F C 1.453 177.285 175.800 0.055 0.000 1.090 280 F CA -1.118 56.958 58.000 0.128 0.000 1.272 280 F CB -0.546 38.573 39.000 0.197 0.000 1.060 280 F HN 0.567 nan 8.300 nan 0.000 0.576 281 D N 0.478 120.979 120.400 0.168 0.000 2.106 281 D HA -0.225 4.413 4.640 -0.002 0.000 0.191 281 D C 2.234 178.556 176.300 0.036 0.000 0.997 281 D CA 1.441 55.487 54.000 0.077 0.000 0.834 281 D CB -0.166 40.639 40.800 0.009 0.000 0.956 281 D HN 0.147 nan 8.370 nan 0.000 0.448 282 L N 0.140 121.290 121.223 -0.122 0.000 2.023 282 L HA 0.053 4.392 4.340 -0.002 0.000 0.205 282 L C 1.983 178.808 176.870 -0.075 0.000 1.073 282 L CA 1.234 55.908 54.840 -0.277 0.000 0.745 282 L CB -0.454 41.256 42.059 -0.581 0.000 0.900 282 L HN 0.085 nan 8.230 nan 0.000 0.435 283 I N -0.710 119.806 120.570 -0.090 0.000 2.361 283 I HA -0.208 3.961 4.170 -0.002 0.000 0.251 283 I C 1.300 177.602 176.117 0.309 0.000 1.133 283 I CA 1.019 62.405 61.300 0.144 0.000 1.413 283 I CB -0.095 37.868 38.000 -0.062 0.000 1.073 283 I HN 0.248 nan 8.210 nan 0.000 0.424 284 R N -0.181 120.472 120.500 0.255 0.000 2.552 284 R HA 0.038 4.377 4.340 -0.002 0.000 0.314 284 R C 1.210 177.695 176.300 0.308 0.000 1.041 284 R CA -0.090 56.170 56.100 0.267 0.000 1.076 284 R CB -0.546 29.915 30.300 0.267 0.000 1.290 284 R HN 0.529 nan 8.270 nan 0.000 0.563 285 Y N 1.140 121.523 120.300 0.139 0.000 2.403 285 Y HA -0.081 4.467 4.550 -0.002 0.000 0.291 285 Y C 0.427 176.385 175.900 0.096 0.000 1.143 285 Y CA 0.540 58.699 58.100 0.098 0.000 1.257 285 Y CB -0.277 38.235 38.460 0.087 0.000 0.984 285 Y HN -0.047 nan 8.280 nan 0.000 0.550 286 D N -0.593 119.733 120.400 -0.125 0.000 2.593 286 D HA 0.187 4.825 4.640 -0.002 0.000 0.241 286 D C -0.256 175.998 176.300 -0.076 0.000 1.257 286 D CA -0.318 53.514 54.000 -0.280 0.000 0.828 286 D CB -0.222 40.340 40.800 -0.397 0.000 1.049 286 D HN 0.117 nan 8.370 nan 0.000 0.490 287 R N 0.826 121.323 120.500 -0.005 0.000 2.407 287 R HA 0.713 5.051 4.340 -0.002 0.000 0.303 287 R C -0.275 176.003 176.300 -0.037 0.000 0.981 287 R CA -0.488 55.606 56.100 -0.009 0.000 0.905 287 R CB 1.174 31.504 30.300 0.050 0.000 1.099 287 R HN 0.083 nan 8.270 nan 0.000 0.459 288 A N 3.826 126.598 122.820 -0.079 0.000 2.346 288 A HA 0.174 4.493 4.320 -0.002 0.000 0.252 288 A C 1.012 178.547 177.584 -0.082 0.000 1.089 288 A CA -0.294 51.672 52.037 -0.117 0.000 0.797 288 A CB 0.119 18.997 19.000 -0.204 0.000 1.047 288 A HN 0.917 nan 8.150 nan 0.000 0.494 289 L N -0.215 120.955 121.223 -0.088 0.000 2.265 289 L HA -0.167 4.171 4.340 -0.002 0.000 0.215 289 L C 1.613 178.478 176.870 -0.009 0.000 1.117 289 L CA 1.653 56.461 54.840 -0.054 0.000 0.782 289 L CB -0.444 41.575 42.059 -0.065 0.000 0.914 289 L HN 0.954 nan 8.230 nan 0.000 0.441 290 D N -0.807 119.562 120.400 -0.052 0.000 2.349 290 D HA -0.120 4.518 4.640 -0.002 0.000 0.224 290 D C 0.984 177.328 176.300 0.073 0.000 1.029 290 D CA -0.053 53.960 54.000 0.021 0.000 0.879 290 D CB -0.036 40.654 40.800 -0.183 0.000 0.906 290 D HN 0.199 nan 8.370 nan 0.000 0.528 291 R N -1.524 119.000 120.500 0.040 0.000 3.994 291 R HA -0.150 4.189 4.340 -0.002 0.000 0.403 291 R C 0.215 176.548 176.300 0.056 0.000 1.126 291 R CA 1.419 57.607 56.100 0.148 0.000 1.143 291 R CB -2.431 28.121 30.300 0.420 0.000 1.695 291 R HN 0.642 nan 8.270 nan 0.000 0.555 292 W N -1.141 119.915 121.300 -0.408 0.000 2.518 292 W HA 0.397 5.056 4.660 -0.002 0.000 0.352 292 W C -0.286 175.945 176.519 -0.480 0.000 0.952 292 W CA -0.337 56.667 57.345 -0.568 0.000 1.624 292 W CB -0.012 28.761 29.460 -1.145 0.000 1.135 292 W HN -0.036 nan 8.180 nan 0.000 0.540 293 H N 1.336 120.091 119.070 -0.525 0.000 2.710 293 H HA 0.535 5.089 4.556 -0.002 0.000 0.361 293 H C 0.259 175.432 175.328 -0.259 0.000 1.175 293 H CA 0.245 56.017 56.048 -0.460 0.000 1.206 293 H CB 2.273 31.652 29.762 -0.639 0.000 1.750 293 H HN -0.143 nan 8.280 nan 0.000 0.553 294 T N -0.559 113.966 114.554 -0.048 0.000 2.924 294 T HA 0.696 5.045 4.350 -0.002 0.000 0.291 294 T C -0.512 174.143 174.700 -0.075 0.000 1.045 294 T CA -0.874 61.188 62.100 -0.064 0.000 1.015 294 T CB 1.010 69.849 68.868 -0.049 0.000 1.103 294 T HN 0.379 nan 8.240 nan 0.000 0.496 295 I N 2.118 122.630 120.570 -0.097 0.000 2.436 295 I HA 0.395 4.564 4.170 -0.002 0.000 0.289 295 I C -2.512 173.533 176.117 -0.120 0.000 1.010 295 I CA -2.822 58.412 61.300 -0.110 0.000 1.098 295 I CB 2.450 40.376 38.000 -0.123 0.000 1.266 295 I HN 0.451 nan 8.210 nan 0.000 0.434 296 P HA 0.184 nan 4.420 nan 0.000 0.265 296 P C -0.778 176.452 177.300 -0.118 0.000 1.193 296 P CA -0.137 62.915 63.100 -0.081 0.000 0.765 296 P CB 0.529 32.199 31.700 -0.050 0.000 0.823 297 R N 0.965 121.383 120.500 -0.137 0.000 2.922 297 R HA 0.778 5.116 4.340 -0.002 0.000 0.256 297 R C 0.109 176.395 176.300 -0.024 0.000 1.138 297 R CA -0.541 55.468 56.100 -0.150 0.000 0.995 297 R CB 1.151 31.187 30.300 -0.440 0.000 1.226 297 R HN 0.515 nan 8.270 nan 0.000 0.481 298 T N -2.903 111.673 114.554 0.037 0.000 2.864 298 T HA 0.256 4.604 4.350 -0.002 0.000 0.289 298 T C 0.801 175.542 174.700 0.068 0.000 1.082 298 T CA -0.771 61.354 62.100 0.042 0.000 1.009 298 T CB 0.972 69.838 68.868 -0.002 0.000 1.234 298 T HN 0.308 nan 8.240 nan 0.000 0.526 299 L N 1.384 122.558 121.223 -0.081 0.000 2.187 299 L HA 0.150 4.488 4.340 -0.002 0.000 0.213 299 L C 2.647 179.432 176.870 -0.141 0.000 1.100 299 L CA 2.553 57.226 54.840 -0.278 0.000 0.765 299 L CB -1.343 40.409 42.059 -0.511 0.000 0.904 299 L HN 0.905 nan 8.230 nan 0.000 0.437 300 A N -0.815 121.966 122.820 -0.066 0.000 1.933 300 A HA -0.198 4.120 4.320 -0.002 0.000 0.218 300 A C 1.987 179.577 177.584 0.009 0.000 1.175 300 A CA 1.850 53.865 52.037 -0.037 0.000 0.628 300 A CB -0.670 18.318 19.000 -0.020 0.000 0.814 300 A HN 0.589 nan 8.150 nan 0.000 0.444 301 D N -1.211 119.241 120.400 0.087 0.000 2.123 301 D HA -0.094 4.544 4.640 -0.002 0.000 0.200 301 D C 1.680 178.097 176.300 0.195 0.000 0.976 301 D CA 1.124 55.219 54.000 0.159 0.000 0.831 301 D CB -0.414 40.507 40.800 0.202 0.000 0.974 301 D HN 0.468 nan 8.370 nan 0.000 0.469 302 F N 3.163 123.125 119.950 0.020 0.000 2.025 302 F HA -0.256 4.269 4.527 -0.002 0.000 0.297 302 F C 2.602 178.146 175.800 -0.426 0.000 1.132 302 F CA 2.087 59.875 58.000 -0.355 0.000 1.191 302 F CB -0.147 38.575 39.000 -0.464 0.000 0.963 302 F HN -0.163 nan 8.300 nan 0.000 0.481 303 R N 0.298 120.663 120.500 -0.224 0.000 2.096 303 R HA -0.188 4.151 4.340 -0.002 0.000 0.235 303 R C 1.994 178.175 176.300 -0.198 0.000 1.127 303 R CA 1.874 57.731 56.100 -0.405 0.000 0.968 303 R CB -1.172 28.855 30.300 -0.455 0.000 0.861 303 R HN 0.443 nan 8.270 nan 0.000 0.440 304 Q N 0.482 120.214 119.800 -0.113 0.000 2.167 304 Q HA -0.063 4.276 4.340 -0.002 0.000 0.202 304 Q C 1.787 177.738 176.000 -0.081 0.000 0.970 304 Q CA 2.092 57.860 55.803 -0.058 0.000 0.855 304 Q CB 0.109 28.833 28.738 -0.024 0.000 0.911 304 Q HN 0.446 nan 8.270 nan 0.000 0.438 305 T N 0.854 115.331 114.554 -0.130 0.000 2.770 305 T HA -0.058 4.290 4.350 -0.002 0.000 0.263 305 T C 1.803 176.381 174.700 -0.203 0.000 1.039 305 T CA 0.747 62.761 62.100 -0.144 0.000 1.142 305 T CB -0.105 68.664 68.868 -0.165 0.000 0.868 305 T HN 0.206 nan 8.240 nan 0.000 0.435 306 I N 1.526 121.909 120.570 -0.311 0.000 2.208 306 I HA -0.215 3.953 4.170 -0.002 0.000 0.245 306 I C 2.237 178.233 176.117 -0.202 0.000 1.097 306 I CA 1.267 62.378 61.300 -0.314 0.000 1.363 306 I CB -0.394 37.360 38.000 -0.410 0.000 1.051 306 I HN 0.185 nan 8.210 nan 0.000 0.413 307 D N 0.998 121.348 120.400 -0.084 0.000 2.097 307 D HA -0.169 4.470 4.640 -0.002 0.000 0.195 307 D C 2.167 178.461 176.300 -0.011 0.000 0.989 307 D CA 1.280 55.305 54.000 0.043 0.000 0.827 307 D CB -0.214 40.633 40.800 0.078 0.000 0.966 307 D HN 0.297 nan 8.370 nan 0.000 0.456 308 K N 0.318 120.694 120.400 -0.040 0.000 2.057 308 K HA -0.068 4.250 4.320 -0.002 0.000 0.207 308 K C 2.172 178.740 176.600 -0.053 0.000 1.049 308 K CA 0.582 56.847 56.287 -0.037 0.000 0.931 308 K CB -0.031 32.446 32.500 -0.038 0.000 0.714 308 K HN -0.014 nan 8.250 nan 0.000 0.440 309 V N 1.377 121.237 119.914 -0.090 0.000 2.379 309 V HA -0.225 3.894 4.120 -0.002 0.000 0.245 309 V C 1.915 177.937 176.094 -0.119 0.000 1.044 309 V CA 2.038 64.276 62.300 -0.104 0.000 1.036 309 V CB -0.417 31.325 31.823 -0.135 0.000 0.664 309 V HN 0.360 nan 8.190 nan 0.000 0.453 310 D N 0.487 120.797 120.400 -0.151 0.000 2.117 310 D HA -0.151 4.487 4.640 -0.002 0.000 0.197 310 D C 2.105 178.365 176.300 -0.067 0.000 0.987 310 D CA 1.456 55.358 54.000 -0.162 0.000 0.829 310 D CB -0.127 40.549 40.800 -0.208 0.000 0.961 310 D HN 0.360 nan 8.370 nan 0.000 0.460 311 A N -0.111 122.695 122.820 -0.024 0.000 1.978 311 A HA -0.134 4.184 4.320 -0.002 0.000 0.220 311 A C 2.196 179.781 177.584 0.002 0.000 1.170 311 A CA 1.035 53.075 52.037 0.005 0.000 0.636 311 A CB -0.735 18.272 19.000 0.011 0.000 0.810 311 A HN 0.351 nan 8.150 nan 0.000 0.448 312 I N -0.011 120.551 120.570 -0.014 0.000 2.286 312 I HA -0.207 3.962 4.170 -0.002 0.000 0.248 312 I C 2.658 178.784 176.117 0.015 0.000 1.115 312 I CA 1.098 62.397 61.300 -0.001 0.000 1.392 312 I CB -0.401 37.590 38.000 -0.014 0.000 1.065 312 I HN 0.312 nan 8.210 nan 0.000 0.418 313 A N -0.032 122.784 122.820 -0.006 0.000 2.125 313 A HA 0.171 4.489 4.320 -0.002 0.000 0.219 313 A C 1.887 179.519 177.584 0.081 0.000 1.156 313 A CA 1.043 53.096 52.037 0.027 0.000 0.671 313 A CB -1.418 17.552 19.000 -0.049 0.000 0.794 313 A HN 0.575 nan 8.150 nan 0.000 0.459 314 G N -1.585 107.252 108.800 0.061 0.000 2.602 314 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.317 314 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.317 314 G C 0.912 175.860 174.900 0.079 0.000 1.327 314 G CA 1.727 46.873 45.100 0.077 0.000 0.971 314 G HN 1.298 nan 8.290 nan 0.000 0.540 315 E N -2.375 117.866 120.200 0.068 0.000 2.276 315 E HA 0.301 4.649 4.350 -0.002 0.000 0.193 315 E C 2.024 178.513 176.600 -0.185 0.000 0.983 315 E CA 1.611 57.962 56.400 -0.082 0.000 0.861 315 E CB -0.075 29.509 29.700 -0.193 0.000 0.817 315 E HN 0.740 nan 8.360 nan 0.000 0.485 316 Y N -0.592 119.767 120.300 0.098 0.000 2.481 316 Y HA 0.470 5.018 4.550 -0.002 0.000 0.247 316 Y C 1.469 177.461 175.900 0.153 0.000 1.151 316 Y CA -0.259 57.905 58.100 0.107 0.000 1.238 316 Y CB 1.294 39.797 38.460 0.071 0.000 1.179 316 Y HN 0.348 nan 8.280 nan 0.000 0.524 317 G N -0.885 108.091 108.800 0.292 0.000 2.705 317 G HA2 0.417 4.376 3.960 -0.002 0.000 0.299 317 G HA3 0.417 4.376 3.960 -0.002 0.000 0.299 317 G C -1.739 173.410 174.900 0.415 0.000 1.315 317 G CA -0.515 44.758 45.100 0.288 0.000 1.045 317 G HN 0.184 nan 8.290 nan 0.000 0.517 318 W N 0.350 121.718 121.300 0.113 0.000 3.573 318 W HA 0.362 5.020 4.660 -0.002 0.000 0.306 318 W C -1.606 174.946 176.519 0.055 0.000 1.227 318 W CA -0.653 56.762 57.345 0.117 0.000 1.212 318 W CB 2.024 31.643 29.460 0.264 0.000 1.331 318 W HN 0.408 nan 8.180 nan 0.000 0.524 319 N N 1.969 120.298 118.700 -0.619 0.000 2.443 319 N HA 0.379 5.118 4.740 -0.002 0.000 0.293 319 N C -0.021 175.231 175.510 -0.430 0.000 1.159 319 N CA -0.014 52.782 53.050 -0.424 0.000 0.904 319 N CB 2.192 40.456 38.487 -0.372 0.000 1.214 319 N HN 0.324 nan 8.380 nan 0.000 0.513 320 T N -2.076 112.322 114.554 -0.259 0.000 2.927 320 T HA 0.649 4.998 4.350 -0.002 0.000 0.281 320 T C -0.574 174.175 174.700 0.082 0.000 0.998 320 T CA -0.506 61.528 62.100 -0.110 0.000 1.019 320 T CB 0.905 69.371 68.868 -0.670 0.000 1.061 320 T HN 0.312 nan 8.240 nan 0.000 0.518 321 F N 2.405 122.458 119.950 0.171 0.000 2.569 321 F HA 0.698 5.223 4.527 -0.002 0.000 0.312 321 F C -1.815 174.212 175.800 0.377 0.000 1.109 321 F CA -1.692 56.371 58.000 0.106 0.000 0.919 321 F CB 1.725 40.709 39.000 -0.027 0.000 1.211 321 F HN 0.823 nan 8.300 nan 0.000 0.446 322 F N 4.394 123.903 119.950 -0.736 0.000 2.678 322 F HA 0.566 5.092 4.527 -0.002 0.000 0.308 322 F C -1.544 173.979 175.800 -0.462 0.000 1.118 322 F CA -1.154 56.684 58.000 -0.271 0.000 0.959 322 F CB 1.211 40.249 39.000 0.064 0.000 1.305 322 F HN 0.343 nan 8.300 nan 0.000 0.443 323 L N 1.592 122.804 121.223 -0.018 0.000 2.858 323 L HA 0.628 4.967 4.340 -0.002 0.000 0.251 323 L C 0.475 177.571 176.870 0.378 0.000 1.149 323 L CA 0.247 55.117 54.840 0.050 0.000 0.955 323 L CB 0.714 42.883 42.059 0.183 0.000 1.289 323 L HN 1.009 nan 8.230 nan 0.000 0.542 324 G N 0.009 109.076 108.800 0.446 0.000 2.646 324 G HA2 0.489 4.447 3.960 -0.002 0.000 0.291 324 G HA3 0.489 4.447 3.960 -0.002 0.000 0.291 324 G C -1.854 173.124 174.900 0.130 0.000 1.445 324 G CA -0.287 44.988 45.100 0.291 0.000 0.814 324 G HN 0.058 nan 8.290 nan 0.000 0.495 325 N N -2.235 116.231 118.700 -0.390 0.000 3.387 325 N HA 0.171 4.909 4.740 -0.002 0.000 0.294 325 N C 0.488 175.291 175.510 -1.178 0.000 1.519 325 N CA -0.254 52.355 53.050 -0.735 0.000 0.875 325 N CB 0.158 38.444 38.487 -0.335 0.000 1.657 325 N HN 0.627 nan 8.380 nan 0.000 0.527 326 H N -1.822 116.716 119.070 -0.887 0.000 2.556 326 H HA 0.280 4.835 4.556 -0.002 0.000 0.268 326 H C -0.789 174.304 175.328 -0.392 0.000 0.996 326 H CA 0.552 56.204 56.048 -0.660 0.000 1.157 326 H CB -0.211 29.309 29.762 -0.402 0.000 1.355 326 H HN 0.496 nan 8.280 nan 0.000 0.597 327 D N 0.304 120.188 120.400 -0.860 0.000 2.440 327 D HA 0.169 4.807 4.640 -0.002 0.000 0.216 327 D C -0.182 175.918 176.300 -0.334 0.000 1.150 327 D CA -0.048 53.603 54.000 -0.581 0.000 0.832 327 D CB 0.571 40.996 40.800 -0.625 0.000 0.992 327 D HN 0.302 nan 8.370 nan 0.000 0.502 328 N N 0.631 119.143 118.700 -0.314 0.000 2.525 328 N HA 0.289 5.028 4.740 -0.002 0.000 0.270 328 N C -2.766 172.646 175.510 -0.164 0.000 1.321 328 N CA -1.133 51.793 53.050 -0.205 0.000 0.797 328 N CB 3.006 41.395 38.487 -0.164 0.000 1.529 328 N HN -0.206 nan 8.380 nan 0.000 0.491 329 P HA 0.090 nan 4.420 nan 0.000 0.271 329 P C -0.298 176.994 177.300 -0.013 0.000 1.233 329 P CA -0.215 62.837 63.100 -0.080 0.000 0.789 329 P CB 0.807 32.413 31.700 -0.157 0.000 0.951 330 R N 1.021 121.550 120.500 0.049 0.000 2.522 330 R HA 0.095 4.433 4.340 -0.002 0.000 0.284 330 R C 1.698 178.100 176.300 0.170 0.000 1.032 330 R CA 0.303 56.469 56.100 0.110 0.000 1.049 330 R CB -0.214 30.146 30.300 0.100 0.000 0.956 330 R HN 0.567 nan 8.270 nan 0.000 0.422 331 A N 3.825 126.794 122.820 0.248 0.000 1.896 331 A HA -0.213 4.106 4.320 -0.002 0.000 0.220 331 A C 2.084 179.853 177.584 0.308 0.000 1.206 331 A CA 2.220 54.481 52.037 0.373 0.000 0.647 331 A CB -0.670 18.575 19.000 0.407 0.000 0.828 331 A HN 0.558 nan 8.150 nan 0.000 0.455 332 V N -0.348 119.684 119.914 0.197 0.000 2.490 332 V HA -0.184 3.935 4.120 -0.002 0.000 0.250 332 V C 2.542 178.679 176.094 0.071 0.000 1.061 332 V CA 2.819 65.178 62.300 0.099 0.000 1.064 332 V CB -0.404 31.441 31.823 0.036 0.000 0.670 332 V HN 0.575 nan 8.190 nan 0.000 0.461 333 S N -1.561 114.193 115.700 0.091 0.000 2.387 333 S HA -0.148 4.320 4.470 -0.002 0.000 0.226 333 S C 1.775 176.444 174.600 0.115 0.000 1.026 333 S CA 1.373 59.620 58.200 0.078 0.000 0.972 333 S CB -0.420 62.820 63.200 0.066 0.000 0.814 333 S HN 0.885 nan 8.310 nan 0.000 0.477 334 H N -0.806 118.241 119.070 -0.038 0.000 2.343 334 H HA 0.038 4.592 4.556 -0.002 0.000 0.303 334 H C 1.026 176.253 175.328 -0.168 0.000 1.068 334 H CA 1.333 57.265 56.048 -0.194 0.000 1.359 334 H CB 0.063 29.570 29.762 -0.426 0.000 1.402 334 H HN 0.407 nan 8.280 nan 0.000 0.515 335 F N -0.124 119.881 119.950 0.091 0.000 2.720 335 F HA 0.282 4.807 4.527 -0.002 0.000 0.301 335 F C 1.527 177.417 175.800 0.150 0.000 1.103 335 F CA 0.346 58.392 58.000 0.077 0.000 1.291 335 F CB 0.557 39.610 39.000 0.087 0.000 1.086 335 F HN 0.125 nan 8.300 nan 0.000 0.592 336 G N -1.181 107.737 108.800 0.197 0.000 2.940 336 G HA2 0.278 4.237 3.960 -0.002 0.000 0.164 336 G HA3 0.278 4.237 3.960 -0.002 0.000 0.164 336 G C -1.378 173.471 174.900 -0.086 0.000 1.326 336 G CA -0.143 44.884 45.100 -0.123 0.000 1.020 336 G HN -0.046 nan 8.290 nan 0.000 0.586 337 D N 0.050 120.273 120.400 -0.295 0.000 2.473 337 D HA 0.207 4.846 4.640 -0.002 0.000 0.253 337 D C -0.385 175.879 176.300 -0.060 0.000 1.233 337 D CA -0.464 53.482 54.000 -0.090 0.000 0.908 337 D CB 1.442 42.199 40.800 -0.071 0.000 1.170 337 D HN 0.285 nan 8.370 nan 0.000 0.558 338 D N 2.347 122.746 120.400 -0.001 0.000 2.319 338 D HA -0.007 4.632 4.640 -0.002 0.000 0.230 338 D C 0.401 176.709 176.300 0.014 0.000 1.094 338 D CA -0.182 53.815 54.000 -0.005 0.000 0.856 338 D CB -0.028 40.771 40.800 -0.002 0.000 0.915 338 D HN 0.151 nan 8.370 nan 0.000 0.517 339 R N 0.700 121.240 120.500 0.067 0.000 2.679 339 R HA 0.125 4.464 4.340 -0.002 0.000 0.268 339 R C -1.446 174.860 176.300 0.009 0.000 1.044 339 R CA -1.086 55.052 56.100 0.063 0.000 1.105 339 R CB 0.228 30.619 30.300 0.151 0.000 0.989 339 R HN -0.021 nan 8.270 nan 0.000 0.447 340 P HA -0.260 nan 4.420 nan 0.000 0.217 340 P C 0.893 178.104 177.300 -0.149 0.000 1.151 340 P CA 1.315 64.364 63.100 -0.086 0.000 0.849 340 P CB 0.155 31.801 31.700 -0.090 0.000 0.787 341 Q N -2.014 117.635 119.800 -0.252 0.000 2.451 341 Q HA -0.093 4.246 4.340 -0.002 0.000 0.206 341 Q C 0.958 176.593 176.000 -0.608 0.000 0.947 341 Q CA 1.114 56.620 55.803 -0.496 0.000 0.937 341 Q CB -0.820 27.499 28.738 -0.699 0.000 1.025 341 Q HN 0.443 nan 8.270 nan 0.000 0.511 342 W N 0.242 121.494 121.300 -0.079 0.000 2.714 342 W HA 0.399 5.058 4.660 -0.002 0.000 0.353 342 W C 2.124 178.484 176.519 -0.266 0.000 0.999 342 W CA -0.764 56.489 57.345 -0.154 0.000 1.629 342 W CB 0.620 29.995 29.460 -0.141 0.000 1.106 342 W HN 0.008 nan 8.180 nan 0.000 0.545 343 R N 1.717 122.213 120.500 -0.006 0.000 2.080 343 R HA -0.193 4.146 4.340 -0.002 0.000 0.236 343 R C 1.425 177.669 176.300 -0.094 0.000 1.137 343 R CA 2.316 58.373 56.100 -0.072 0.000 0.943 343 R CB -0.142 30.128 30.300 -0.049 0.000 0.846 343 R HN 0.221 nan 8.270 nan 0.000 0.431 344 E N -0.250 119.911 120.200 -0.065 0.000 2.072 344 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 344 E C 1.959 178.507 176.600 -0.086 0.000 0.985 344 E CA 1.197 57.565 56.400 -0.053 0.000 0.801 344 E CB -0.107 29.570 29.700 -0.038 0.000 0.750 344 E HN 0.482 nan 8.360 nan 0.000 0.452 345 A N 1.286 124.064 122.820 -0.071 0.000 1.858 345 A HA -0.224 4.094 4.320 -0.002 0.000 0.216 345 A C 2.356 179.828 177.584 -0.186 0.000 1.190 345 A CA 2.120 54.128 52.037 -0.049 0.000 0.617 345 A CB -0.861 18.239 19.000 0.166 0.000 0.827 345 A HN 0.344 nan 8.150 nan 0.000 0.443 346 S N 0.193 115.582 115.700 -0.519 0.000 2.382 346 S HA 0.029 4.497 4.470 -0.002 0.000 0.228 346 S C 2.057 176.392 174.600 -0.441 0.000 1.027 346 S CA 1.387 58.988 58.200 -0.999 0.000 0.991 346 S CB -0.672 61.411 63.200 -1.861 0.000 0.823 346 S HN 0.940 nan 8.310 nan 0.000 0.469 347 A N 2.072 124.760 122.820 -0.220 0.000 1.969 347 A HA 0.001 4.320 4.320 -0.002 0.000 0.218 347 A C 2.254 179.871 177.584 0.055 0.000 1.169 347 A CA 1.400 53.431 52.037 -0.010 0.000 0.635 347 A CB -0.492 18.551 19.000 0.073 0.000 0.810 347 A HN 0.610 nan 8.150 nan 0.000 0.445 348 K N -0.292 120.079 120.400 -0.048 0.000 2.062 348 K HA 0.025 4.344 4.320 -0.002 0.000 0.205 348 K C 2.347 178.934 176.600 -0.022 0.000 1.051 348 K CA 0.963 57.188 56.287 -0.104 0.000 0.941 348 K CB -0.299 31.867 32.500 -0.557 0.000 0.719 348 K HN 0.414 nan 8.250 nan 0.000 0.440 349 A N 1.715 124.512 122.820 -0.039 0.000 1.883 349 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 349 A C 2.125 179.744 177.584 0.058 0.000 1.186 349 A CA 1.322 53.380 52.037 0.036 0.000 0.624 349 A CB -0.762 18.312 19.000 0.124 0.000 0.822 349 A HN 0.163 nan 8.150 nan 0.000 0.444 350 L N -0.890 120.359 121.223 0.043 0.000 2.127 350 L HA -0.222 4.117 4.340 -0.002 0.000 0.211 350 L C 3.069 180.038 176.870 0.166 0.000 1.089 350 L CA 0.985 55.914 54.840 0.148 0.000 0.757 350 L CB -0.615 41.548 42.059 0.173 0.000 0.899 350 L HN 0.484 nan 8.230 nan 0.000 0.434 351 A N -0.273 122.580 122.820 0.054 0.000 1.873 351 A HA -0.184 4.135 4.320 -0.002 0.000 0.215 351 A C 2.360 179.884 177.584 -0.100 0.000 1.186 351 A CA 2.218 54.127 52.037 -0.215 0.000 0.616 351 A CB -0.858 17.690 19.000 -0.753 0.000 0.823 351 A HN 0.356 nan 8.150 nan 0.000 0.442 352 T N -0.177 114.396 114.554 0.032 0.000 2.720 352 T HA -0.139 4.210 4.350 -0.002 0.000 0.268 352 T C 1.880 176.608 174.700 0.047 0.000 1.037 352 T CA 1.629 63.744 62.100 0.024 0.000 1.144 352 T CB -0.467 68.461 68.868 0.100 0.000 0.864 352 T HN 0.158 nan 8.240 nan 0.000 0.444 353 V N 1.508 121.511 119.914 0.148 0.000 2.261 353 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 353 V C 2.803 178.947 176.094 0.083 0.000 1.047 353 V CA 2.163 64.602 62.300 0.232 0.000 1.015 353 V CB -1.250 30.841 31.823 0.447 0.000 0.642 353 V HN 0.520 nan 8.190 nan 0.000 0.446 354 T N 0.539 115.207 114.554 0.189 0.000 2.665 354 T HA -0.192 4.156 4.350 -0.002 0.000 0.268 354 T C 1.639 176.404 174.700 0.108 0.000 1.035 354 T CA 1.702 63.970 62.100 0.279 0.000 1.151 354 T CB -0.352 68.752 68.868 0.393 0.000 0.862 354 T HN 0.302 nan 8.240 nan 0.000 0.438 355 L N 1.350 122.599 121.223 0.043 0.000 2.599 355 L HA 0.118 4.457 4.340 -0.002 0.000 0.230 355 L C 1.864 178.706 176.870 -0.047 0.000 1.141 355 L CA 0.696 55.532 54.840 -0.007 0.000 0.877 355 L CB -0.230 41.786 42.059 -0.073 0.000 1.009 355 L HN 0.380 nan 8.230 nan 0.000 0.447 356 T N -5.639 108.889 114.554 -0.042 0.000 3.145 356 T HA 0.206 4.554 4.350 -0.002 0.000 0.281 356 T C 0.669 175.378 174.700 0.014 0.000 1.003 356 T CA -0.494 61.605 62.100 -0.001 0.000 0.901 356 T CB 0.257 69.134 68.868 0.016 0.000 1.112 356 T HN -0.106 nan 8.240 nan 0.000 0.535 357 Q N 2.001 121.673 119.800 -0.213 0.000 2.306 357 Q HA 0.362 4.701 4.340 -0.002 0.000 0.241 357 Q C -0.101 175.713 176.000 -0.309 0.000 0.948 357 Q CA -0.297 55.208 55.803 -0.497 0.000 0.886 357 Q CB 1.472 29.513 28.738 -1.162 0.000 1.227 357 Q HN 0.442 nan 8.270 nan 0.000 0.457 358 R N 0.132 120.396 120.500 -0.393 0.000 2.298 358 R HA 0.471 4.809 4.340 -0.002 0.000 0.310 358 R C -0.045 175.975 176.300 -0.467 0.000 1.068 358 R CA 0.696 56.625 56.100 -0.285 0.000 0.957 358 R CB 0.038 30.189 30.300 -0.248 0.000 1.003 358 R HN 0.821 nan 8.270 nan 0.000 0.454 359 G N 1.493 110.008 108.800 -0.475 0.000 2.347 359 G HA2 -0.126 3.832 3.960 -0.002 0.000 0.341 359 G HA3 -0.126 3.832 3.960 -0.002 0.000 0.341 359 G C -1.272 173.715 174.900 0.144 0.000 1.287 359 G CA -0.935 43.743 45.100 -0.704 0.000 0.984 359 G HN 0.461 nan 8.290 nan 0.000 0.526 360 T N 3.729 118.484 114.554 0.335 0.000 2.733 360 T HA 0.629 4.977 4.350 -0.002 0.000 0.294 360 T C -2.249 172.718 174.700 0.446 0.000 0.956 360 T CA -0.644 61.750 62.100 0.489 0.000 0.987 360 T CB 1.798 70.998 68.868 0.553 0.000 0.920 360 T HN 0.534 nan 8.240 nan 0.000 0.470 361 P HA 0.421 nan 4.420 nan 0.000 0.282 361 P C -1.152 176.416 177.300 0.447 0.000 1.249 361 P CA -0.615 62.780 63.100 0.492 0.000 0.806 361 P CB 0.694 32.627 31.700 0.388 0.000 0.984 362 F N 1.842 122.069 119.950 0.461 0.000 2.460 362 F HA 0.437 4.963 4.527 -0.002 0.000 0.341 362 F C 0.542 176.616 175.800 0.457 0.000 1.130 362 F CA -0.667 57.634 58.000 0.503 0.000 0.962 362 F CB 1.249 40.567 39.000 0.530 0.000 1.171 362 F HN 0.079 nan 8.300 nan 0.000 0.436 363 I N 4.547 125.413 120.570 0.493 0.000 2.315 363 I HA 0.186 4.355 4.170 -0.002 0.000 0.291 363 I C -0.441 175.743 176.117 0.112 0.000 1.006 363 I CA -0.708 60.804 61.300 0.352 0.000 1.265 363 I CB 0.879 39.077 38.000 0.331 0.000 1.387 363 I HN 0.400 nan 8.210 nan 0.000 0.475 364 F N 6.658 126.625 119.950 0.028 0.000 2.412 364 F HA 0.215 4.741 4.527 -0.002 0.000 0.348 364 F C 0.719 176.364 175.800 -0.259 0.000 1.102 364 F CA -0.702 57.232 58.000 -0.110 0.000 1.196 364 F CB 0.748 39.767 39.000 0.032 0.000 1.144 364 F HN 0.519 nan 8.300 nan 0.000 0.541 365 Q N 4.492 123.533 119.800 -1.265 0.000 2.308 365 Q HA 0.284 4.623 4.340 -0.002 0.000 0.313 365 Q C 0.826 176.658 176.000 -0.282 0.000 1.075 365 Q CA 0.610 56.008 55.803 -0.675 0.000 0.995 365 Q CB 0.027 28.547 28.738 -0.364 0.000 1.107 365 Q HN 1.185 nan 8.270 nan 0.000 0.380 366 G N 3.050 111.934 108.800 0.141 0.000 2.268 366 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.240 366 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.240 366 G C 0.447 175.286 174.900 -0.101 0.000 1.010 366 G CA 0.196 45.168 45.100 -0.213 0.000 0.618 366 G HN 0.695 nan 8.290 nan 0.000 0.516 367 D N 1.363 121.754 120.400 -0.015 0.000 2.264 367 D HA -0.024 4.615 4.640 -0.002 0.000 0.208 367 D C 2.429 178.607 176.300 -0.203 0.000 0.966 367 D CA 1.306 55.318 54.000 0.021 0.000 0.864 367 D CB -0.130 40.775 40.800 0.175 0.000 0.933 367 D HN 0.763 nan 8.370 nan 0.000 0.499 368 E N 0.730 120.709 120.200 -0.368 0.000 2.478 368 E HA -0.118 4.231 4.350 -0.002 0.000 0.198 368 E C 1.699 178.247 176.600 -0.086 0.000 1.046 368 E CA 0.386 56.366 56.400 -0.700 0.000 0.870 368 E CB -0.279 29.243 29.700 -0.296 0.000 0.818 368 E HN 0.343 nan 8.360 nan 0.000 0.527 369 L N -0.412 120.806 121.223 -0.009 0.000 2.590 369 L HA 0.309 4.648 4.340 -0.002 0.000 0.227 369 L C 1.237 178.121 176.870 0.023 0.000 1.099 369 L CA 0.305 55.167 54.840 0.037 0.000 0.872 369 L CB 0.234 42.229 42.059 -0.107 0.000 1.088 369 L HN 0.295 nan 8.230 nan 0.000 0.479 370 G N 0.914 109.728 108.800 0.023 0.000 2.165 370 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.226 370 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.226 370 G C 0.178 175.071 174.900 -0.012 0.000 1.035 370 G CA -0.248 44.876 45.100 0.039 0.000 0.744 370 G HN 0.152 nan 8.290 nan 0.000 0.501 371 M N 1.084 120.654 119.600 -0.050 0.000 2.252 371 M HA 0.387 4.865 4.480 -0.002 0.000 0.333 371 M C 1.405 177.696 176.300 -0.015 0.000 1.111 371 M CA 1.340 56.595 55.300 -0.075 0.000 1.140 371 M CB 0.532 33.046 32.600 -0.143 0.000 1.538 371 M HN 0.582 nan 8.290 nan 0.000 0.448 372 T N -0.503 114.036 114.554 -0.025 0.000 2.905 372 T HA 0.453 4.802 4.350 -0.002 0.000 0.283 372 T C 0.074 174.776 174.700 0.002 0.000 1.031 372 T CA -1.209 60.888 62.100 -0.005 0.000 1.002 372 T CB 0.834 69.685 68.868 -0.029 0.000 1.200 372 T HN 0.543 nan 8.240 nan 0.000 0.560 373 N N 0.270 118.978 118.700 0.013 0.000 2.381 373 N HA 0.171 4.909 4.740 -0.002 0.000 0.241 373 N C -0.991 174.489 175.510 -0.049 0.000 1.279 373 N CA -0.121 52.944 53.050 0.026 0.000 0.896 373 N CB -0.143 38.375 38.487 0.052 0.000 1.118 373 N HN 0.703 nan 8.380 nan 0.000 0.438 374 Y N 1.972 122.104 120.300 -0.279 0.000 2.320 374 Y HA 0.344 4.892 4.550 -0.002 0.000 0.324 374 Y C -1.901 173.635 175.900 -0.607 0.000 1.190 374 Y CA -2.050 55.730 58.100 -0.534 0.000 1.215 374 Y CB 1.223 39.144 38.460 -0.899 0.000 1.221 374 Y HN 0.436 nan 8.280 nan 0.000 0.486 375 P HA 0.101 nan 4.420 nan 0.000 0.238 375 P C -1.134 175.804 177.300 -0.603 0.000 1.794 375 P CA 0.069 62.743 63.100 -0.710 0.000 1.088 375 P CB -0.801 30.537 31.700 -0.603 0.000 1.923 376 F N 2.374 122.283 119.950 -0.069 0.000 2.572 376 F HA 0.047 4.573 4.527 -0.002 0.000 0.370 376 F C 1.830 177.634 175.800 0.007 0.000 1.103 376 F CA 0.571 58.564 58.000 -0.011 0.000 1.286 376 F CB 0.474 39.373 39.000 -0.168 0.000 1.105 376 F HN 0.074 nan 8.300 nan 0.000 0.583 377 K N 0.359 120.879 120.400 0.201 0.000 2.350 377 K HA 0.132 4.450 4.320 -0.002 0.000 0.196 377 K C 0.521 177.219 176.600 0.163 0.000 1.084 377 K CA 0.729 57.097 56.287 0.135 0.000 0.967 377 K CB 0.215 32.757 32.500 0.069 0.000 0.950 377 K HN 0.772 nan 8.250 nan 0.000 0.512 378 T N -3.220 111.451 114.554 0.195 0.000 2.841 378 T HA 0.414 4.762 4.350 -0.002 0.000 0.296 378 T C 1.077 175.938 174.700 0.269 0.000 1.166 378 T CA -0.767 61.443 62.100 0.184 0.000 1.007 378 T CB 1.091 70.029 68.868 0.116 0.000 1.253 378 T HN -0.121 nan 8.240 nan 0.000 0.511 379 L N 0.247 121.605 121.223 0.224 0.000 2.265 379 L HA -0.098 4.240 4.340 -0.002 0.000 0.215 379 L C 2.373 179.380 176.870 0.229 0.000 1.117 379 L CA 1.147 56.134 54.840 0.246 0.000 0.782 379 L CB -0.474 41.609 42.059 0.040 0.000 0.914 379 L HN 0.678 nan 8.230 nan 0.000 0.441 380 Q N -0.605 119.267 119.800 0.120 0.000 2.488 380 Q HA -0.114 4.225 4.340 -0.002 0.000 0.211 380 Q C 1.362 177.402 176.000 0.067 0.000 0.967 380 Q CA 0.736 56.578 55.803 0.065 0.000 0.926 380 Q CB -0.155 28.600 28.738 0.028 0.000 0.992 380 Q HN 0.352 nan 8.270 nan 0.000 0.506 381 D N -0.886 119.563 120.400 0.082 0.000 2.347 381 D HA -0.016 4.623 4.640 -0.002 0.000 0.213 381 D C -0.458 175.734 176.300 -0.179 0.000 0.985 381 D CA 0.319 54.317 54.000 -0.003 0.000 0.879 381 D CB 0.164 41.042 40.800 0.131 0.000 0.919 381 D HN 0.160 nan 8.370 nan 0.000 0.526 382 F N 0.358 120.257 119.950 -0.084 0.000 2.385 382 F HA 0.151 4.677 4.527 -0.002 0.000 0.336 382 F C 1.584 177.325 175.800 -0.098 0.000 1.100 382 F CA -0.755 57.123 58.000 -0.203 0.000 1.116 382 F CB 1.375 40.176 39.000 -0.331 0.000 1.166 382 F HN -0.270 nan 8.300 nan 0.000 0.511 383 D N 0.046 120.503 120.400 0.094 0.000 2.338 383 D HA -0.089 4.549 4.640 -0.002 0.000 0.208 383 D C 0.179 176.551 176.300 0.120 0.000 0.997 383 D CA 0.099 54.179 54.000 0.133 0.000 0.880 383 D CB 0.056 41.016 40.800 0.266 0.000 0.980 383 D HN 0.392 nan 8.370 nan 0.000 0.509 384 D N 0.955 121.418 120.400 0.106 0.000 2.570 384 D HA -0.121 4.517 4.640 -0.002 0.000 0.243 384 D C 1.493 177.712 176.300 -0.135 0.000 1.171 384 D CA 0.126 54.127 54.000 0.001 0.000 0.879 384 D CB 0.330 41.122 40.800 -0.013 0.000 1.143 384 D HN 0.347 nan 8.370 nan 0.000 0.511 385 I N 3.336 123.779 120.570 -0.213 0.000 2.248 385 I HA -0.267 3.902 4.170 -0.002 0.000 0.248 385 I C 1.920 177.742 176.117 -0.492 0.000 1.107 385 I CA 1.410 62.518 61.300 -0.320 0.000 1.373 385 I CB 0.061 37.830 38.000 -0.386 0.000 1.055 385 I HN 0.558 nan 8.210 nan 0.000 0.418 386 E N 0.143 119.939 120.200 -0.672 0.000 2.118 386 E HA -0.205 4.143 4.350 -0.002 0.000 0.195 386 E C 2.137 178.286 176.600 -0.751 0.000 0.992 386 E CA 1.745 57.727 56.400 -0.696 0.000 0.804 386 E CB 0.076 29.461 29.700 -0.524 0.000 0.741 386 E HN 0.488 nan 8.360 nan 0.000 0.458 387 V N 1.238 120.873 119.914 -0.464 0.000 2.358 387 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 387 V C 2.250 178.229 176.094 -0.192 0.000 1.047 387 V CA 1.824 63.928 62.300 -0.327 0.000 1.035 387 V CB -0.398 31.211 31.823 -0.356 0.000 0.658 387 V HN 0.211 nan 8.190 nan 0.000 0.452 388 K N 0.395 120.695 120.400 -0.167 0.000 2.103 388 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 388 K C 2.226 178.836 176.600 0.018 0.000 1.048 388 K CA 1.487 57.737 56.287 -0.061 0.000 0.930 388 K CB -0.599 31.858 32.500 -0.072 0.000 0.716 388 K HN 0.571 nan 8.250 nan 0.000 0.444 389 G N 0.678 109.428 108.800 -0.083 0.000 2.402 389 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.216 389 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.216 389 G C 1.163 176.141 174.900 0.131 0.000 1.162 389 G CA 0.447 45.552 45.100 0.007 0.000 0.777 389 G HN 0.118 nan 8.290 nan 0.000 0.539 390 F N -0.176 119.812 119.950 0.065 0.000 2.234 390 F HA 0.188 4.713 4.527 -0.002 0.000 0.299 390 F C 2.122 177.925 175.800 0.004 0.000 1.087 390 F CA -0.442 57.562 58.000 0.007 0.000 1.340 390 F CB -0.873 37.871 39.000 -0.427 0.000 1.031 390 F HN 0.172 nan 8.300 nan 0.000 0.500 391 F N 0.976 120.948 119.950 0.036 0.000 2.146 391 F HA -0.206 4.320 4.527 -0.002 0.000 0.298 391 F C 2.653 178.471 175.800 0.030 0.000 1.096 391 F CA 1.856 59.845 58.000 -0.018 0.000 1.275 391 F CB -0.537 38.429 39.000 -0.055 0.000 1.008 391 F HN 0.019 nan 8.300 nan 0.000 0.480 392 Q N 0.077 120.011 119.800 0.223 0.000 2.050 392 Q HA -0.233 4.105 4.340 -0.002 0.000 0.202 392 Q C 1.615 177.619 176.000 0.007 0.000 0.980 392 Q CA 2.188 58.063 55.803 0.119 0.000 0.840 392 Q CB -0.280 28.537 28.738 0.130 0.000 0.898 392 Q HN 0.324 nan 8.270 nan 0.000 0.424 393 D N -1.144 119.278 120.400 0.036 0.000 2.224 393 D HA -0.088 4.551 4.640 -0.002 0.000 0.205 393 D C 0.992 177.025 176.300 -0.446 0.000 0.965 393 D CA 1.096 54.996 54.000 -0.166 0.000 0.852 393 D CB 0.113 40.835 40.800 -0.129 0.000 0.947 393 D HN 0.418 nan 8.370 nan 0.000 0.494 394 Y N -1.041 119.250 120.300 -0.015 0.000 2.589 394 Y HA 0.118 4.667 4.550 -0.002 0.000 0.271 394 Y C 2.139 177.943 175.900 -0.160 0.000 1.107 394 Y CA -0.018 58.065 58.100 -0.027 0.000 1.273 394 Y CB 0.271 38.745 38.460 0.023 0.000 1.266 394 Y HN -0.215 nan 8.280 nan 0.000 0.504 395 V N -0.071 119.695 119.914 -0.246 0.000 2.426 395 V HA -0.113 4.006 4.120 -0.002 0.000 0.242 395 V C 1.692 177.525 176.094 -0.434 0.000 1.036 395 V CA 1.556 63.563 62.300 -0.489 0.000 1.044 395 V CB -0.368 30.757 31.823 -1.163 0.000 0.688 395 V HN 0.286 nan 8.190 nan 0.000 0.462 396 E N 1.044 120.982 120.200 -0.437 0.000 2.204 396 E HA -0.164 4.184 4.350 -0.002 0.000 0.194 396 E C 2.105 178.635 176.600 -0.118 0.000 0.989 396 E CA 1.720 57.995 56.400 -0.208 0.000 0.824 396 E CB -0.205 29.443 29.700 -0.087 0.000 0.756 396 E HN 0.789 nan 8.360 nan 0.000 0.477 397 T N -3.080 111.400 114.554 -0.122 0.000 3.100 397 T HA 0.213 4.562 4.350 -0.002 0.000 0.253 397 T C 1.587 176.250 174.700 -0.061 0.000 1.118 397 T CA 0.423 62.471 62.100 -0.088 0.000 1.058 397 T CB 0.495 69.293 68.868 -0.116 0.000 0.953 397 T HN 0.268 nan 8.240 nan 0.000 0.515 398 G N 1.944 110.706 108.800 -0.064 0.000 2.179 398 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.260 398 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.260 398 G C 0.880 175.786 174.900 0.010 0.000 0.977 398 G CA 0.466 45.548 45.100 -0.030 0.000 0.641 398 G HN 0.568 nan 8.290 nan 0.000 0.533 399 K N 0.147 120.570 120.400 0.037 0.000 2.288 399 K HA 0.434 4.753 4.320 -0.002 0.000 0.201 399 K C 1.126 177.830 176.600 0.173 0.000 1.048 399 K CA 1.200 57.557 56.287 0.116 0.000 0.956 399 K CB 0.153 32.765 32.500 0.187 0.000 0.746 399 K HN 0.975 nan 8.250 nan 0.000 0.461 400 A N 0.795 123.705 122.820 0.150 0.000 2.609 400 A HA 0.402 4.720 4.320 -0.002 0.000 0.291 400 A C -0.472 177.140 177.584 0.047 0.000 1.096 400 A CA -0.852 51.280 52.037 0.160 0.000 0.684 400 A CB 1.155 20.357 19.000 0.337 0.000 1.282 400 A HN 0.114 nan 8.150 nan 0.000 0.412 401 T N -1.337 113.250 114.554 0.053 0.000 2.881 401 T HA 0.593 4.942 4.350 -0.002 0.000 0.278 401 T C 1.345 176.043 174.700 -0.003 0.000 0.982 401 T CA 0.230 62.338 62.100 0.015 0.000 0.989 401 T CB 1.327 70.219 68.868 0.040 0.000 1.058 401 T HN 1.779 nan 8.240 nan 0.000 0.529 402 A N 0.484 123.316 122.820 0.020 0.000 1.933 402 A HA 0.103 4.422 4.320 -0.002 0.000 0.218 402 A C 2.564 180.189 177.584 0.067 0.000 1.175 402 A CA 2.028 54.117 52.037 0.087 0.000 0.628 402 A CB -1.749 17.369 19.000 0.197 0.000 0.814 402 A HN 1.148 nan 8.150 nan 0.000 0.444 403 E N 0.271 120.511 120.200 0.066 0.000 2.107 403 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 403 E C 1.749 178.387 176.600 0.065 0.000 0.982 403 E CA 1.330 57.771 56.400 0.068 0.000 0.809 403 E CB -0.738 29.002 29.700 0.066 0.000 0.756 403 E HN 0.851 nan 8.360 nan 0.000 0.459 404 E N -0.387 119.857 120.200 0.073 0.000 2.077 404 E HA -0.096 4.252 4.350 -0.002 0.000 0.193 404 E C 2.215 178.882 176.600 0.112 0.000 0.989 404 E CA 1.073 57.544 56.400 0.117 0.000 0.800 404 E CB -0.154 29.649 29.700 0.172 0.000 0.746 404 E HN 0.391 nan 8.360 nan 0.000 0.452 405 L N 1.233 122.432 121.223 -0.041 0.000 1.989 405 L HA -0.179 4.160 4.340 -0.002 0.000 0.211 405 L C 2.255 179.012 176.870 -0.189 0.000 1.071 405 L CA 1.398 56.033 54.840 -0.341 0.000 0.749 405 L CB -0.665 41.119 42.059 -0.459 0.000 0.890 405 L HN 0.145 nan 8.230 nan 0.000 0.431 406 L N -0.767 120.409 121.223 -0.078 0.000 2.013 406 L HA -0.248 4.091 4.340 -0.002 0.000 0.212 406 L C 2.380 179.294 176.870 0.074 0.000 1.073 406 L CA 2.638 57.482 54.840 0.007 0.000 0.753 406 L CB -1.347 40.773 42.059 0.102 0.000 0.890 406 L HN 0.392 nan 8.230 nan 0.000 0.432 407 T N 0.242 114.842 114.554 0.076 0.000 2.665 407 T HA -0.178 4.171 4.350 -0.002 0.000 0.268 407 T C 1.737 176.482 174.700 0.075 0.000 1.035 407 T CA 1.881 64.033 62.100 0.087 0.000 1.151 407 T CB -0.298 68.616 68.868 0.077 0.000 0.862 407 T HN 0.466 nan 8.240 nan 0.000 0.438 408 N N 0.322 119.054 118.700 0.054 0.000 2.251 408 N HA 0.015 4.753 4.740 -0.002 0.000 0.181 408 N C 1.949 177.474 175.510 0.027 0.000 1.019 408 N CA 0.580 53.636 53.050 0.011 0.000 0.862 408 N CB -0.501 37.919 38.487 -0.111 0.000 0.992 408 N HN 0.135 nan 8.380 nan 0.000 0.429 409 V N 2.033 121.944 119.914 -0.004 0.000 2.759 409 V HA -0.099 4.019 4.120 -0.002 0.000 0.256 409 V C 2.251 178.367 176.094 0.038 0.000 1.080 409 V CA 1.395 63.648 62.300 -0.078 0.000 1.101 409 V CB -0.656 30.961 31.823 -0.343 0.000 0.698 409 V HN 0.243 nan 8.190 nan 0.000 0.477 410 A N -0.456 122.474 122.820 0.183 0.000 2.024 410 A HA -0.124 4.194 4.320 -0.002 0.000 0.220 410 A C 1.999 179.774 177.584 0.319 0.000 1.164 410 A CA 1.712 54.010 52.037 0.435 0.000 0.643 410 A CB -0.347 18.903 19.000 0.416 0.000 0.806 410 A HN 0.553 nan 8.150 nan 0.000 0.451 411 L N -0.667 120.655 121.223 0.164 0.000 2.567 411 L HA 0.019 4.357 4.340 -0.002 0.000 0.225 411 L C 2.042 178.929 176.870 0.028 0.000 1.119 411 L CA 1.457 56.352 54.840 0.091 0.000 0.871 411 L CB -0.342 41.743 42.059 0.044 0.000 1.036 411 L HN 0.650 nan 8.230 nan 0.000 0.459 412 T N -6.196 108.385 114.554 0.045 0.000 2.969 412 T HA 0.063 4.411 4.350 -0.002 0.000 0.258 412 T C 0.915 175.643 174.700 0.047 0.000 0.962 412 T CA -0.130 61.968 62.100 -0.003 0.000 0.903 412 T CB 0.316 69.184 68.868 -0.000 0.000 1.177 412 T HN 0.015 nan 8.240 nan 0.000 0.511 413 S N 1.193 116.959 115.700 0.110 0.000 2.558 413 S HA 0.148 4.617 4.470 -0.002 0.000 0.288 413 S C 1.511 176.166 174.600 0.093 0.000 1.318 413 S CA -0.531 57.740 58.200 0.119 0.000 1.056 413 S CB 0.524 63.832 63.200 0.180 0.000 0.853 413 S HN 0.456 nan 8.310 nan 0.000 0.505 414 R N 2.421 122.945 120.500 0.040 0.000 2.148 414 R HA -0.069 4.269 4.340 -0.002 0.000 0.227 414 R C 1.067 177.380 176.300 0.022 0.000 1.103 414 R CA 1.332 57.413 56.100 -0.032 0.000 0.983 414 R CB -0.330 29.928 30.300 -0.070 0.000 0.874 414 R HN 0.612 nan 8.270 nan 0.000 0.451 415 D N 0.689 121.157 120.400 0.113 0.000 2.221 415 D HA -0.119 4.520 4.640 -0.002 0.000 0.204 415 D C 1.395 177.823 176.300 0.214 0.000 0.982 415 D CA 0.798 54.893 54.000 0.159 0.000 0.857 415 D CB -0.296 40.598 40.800 0.157 0.000 0.934 415 D HN 0.176 nan 8.370 nan 0.000 0.475 416 N N 0.286 119.152 118.700 0.276 0.000 2.272 416 N HA -0.119 4.620 4.740 -0.002 0.000 0.185 416 N C 1.374 176.936 175.510 0.088 0.000 1.014 416 N CA 0.941 54.122 53.050 0.218 0.000 0.870 416 N CB 0.087 38.698 38.487 0.206 0.000 0.975 416 N HN 0.131 nan 8.380 nan 0.000 0.433 417 A N 0.250 123.093 122.820 0.037 0.000 2.275 417 A HA 0.141 4.460 4.320 -0.002 0.000 0.212 417 A C 1.719 179.384 177.584 0.134 0.000 1.201 417 A CA 0.037 52.110 52.037 0.059 0.000 0.843 417 A CB 0.188 19.037 19.000 -0.252 0.000 0.873 417 A HN 0.152 nan 8.150 nan 0.000 0.492 418 R N 0.307 120.829 120.500 0.036 0.000 2.397 418 R HA 0.087 4.425 4.340 -0.002 0.000 0.241 418 R C 0.321 176.623 176.300 0.003 0.000 0.914 418 R CA 0.560 56.702 56.100 0.071 0.000 1.071 418 R CB 0.140 30.538 30.300 0.163 0.000 1.116 418 R HN 0.510 nan 8.270 nan 0.000 0.524 419 T N 0.176 114.652 114.554 -0.130 0.000 2.926 419 T HA 0.192 4.540 4.350 -0.002 0.000 0.307 419 T C -2.362 172.174 174.700 -0.273 0.000 1.059 419 T CA -1.686 60.232 62.100 -0.303 0.000 1.122 419 T CB 0.935 69.625 68.868 -0.297 0.000 0.972 419 T HN -0.180 nan 8.240 nan 0.000 0.545 420 P HA 0.088 nan 4.420 nan 0.000 0.265 420 P C -0.352 176.728 177.300 -0.367 0.000 1.187 420 P CA -0.403 62.286 63.100 -0.685 0.000 0.766 420 P CB 0.107 31.057 31.700 -1.249 0.000 0.820 421 F N 2.722 122.454 119.950 -0.364 0.000 2.572 421 F HA 0.001 4.527 4.527 -0.002 0.000 0.370 421 F C 0.752 176.251 175.800 -0.501 0.000 1.103 421 F CA 0.380 58.137 58.000 -0.405 0.000 1.286 421 F CB 0.273 38.971 39.000 -0.504 0.000 1.105 421 F HN 0.280 nan 8.300 nan 0.000 0.583 422 Q N 6.241 125.535 119.800 -0.843 0.000 2.490 422 Q HA 0.048 4.387 4.340 -0.002 0.000 0.226 422 Q C -0.068 175.742 176.000 -0.316 0.000 1.132 422 Q CA -0.084 55.468 55.803 -0.418 0.000 0.928 422 Q CB 0.359 28.918 28.738 -0.299 0.000 1.299 422 Q HN 0.896 nan 8.270 nan 0.000 0.528 423 W N 1.852 123.246 121.300 0.157 0.000 2.453 423 W HA -0.107 4.551 4.660 -0.002 0.000 0.289 423 W C 0.530 177.069 176.519 0.033 0.000 1.215 423 W CA 0.685 58.095 57.345 0.109 0.000 1.297 423 W CB 0.449 29.913 29.460 0.007 0.000 1.113 423 W HN 0.623 nan 8.180 nan 0.000 0.551 424 D N -2.754 117.802 120.400 0.259 0.000 2.992 424 D HA -0.001 4.637 4.640 -0.002 0.000 0.349 424 D C -0.663 175.777 176.300 0.234 0.000 1.393 424 D CA -0.354 53.757 54.000 0.186 0.000 0.887 424 D CB -0.066 40.823 40.800 0.148 0.000 1.447 424 D HN -0.129 nan 8.370 nan 0.000 0.524 425 D N -0.869 119.648 120.400 0.195 0.000 2.460 425 D HA 0.204 4.843 4.640 -0.002 0.000 0.229 425 D C 0.163 176.635 176.300 0.287 0.000 1.170 425 D CA -0.305 53.860 54.000 0.275 0.000 0.827 425 D CB -0.258 40.593 40.800 0.085 0.000 0.973 425 D HN 0.463 nan 8.370 nan 0.000 0.496 426 S N -0.602 115.221 115.700 0.205 0.000 2.646 426 S HA 0.613 5.081 4.470 -0.002 0.000 0.273 426 S C 0.748 175.418 174.600 0.116 0.000 1.168 426 S CA -0.638 57.642 58.200 0.133 0.000 1.013 426 S CB 0.516 63.759 63.200 0.070 0.000 1.098 426 S HN 0.348 nan 8.310 nan 0.000 0.544 427 A N 0.607 123.460 122.820 0.055 0.000 2.566 427 A HA 0.271 4.590 4.320 -0.002 0.000 0.245 427 A C 0.646 178.180 177.584 -0.083 0.000 1.056 427 A CA 0.278 52.320 52.037 0.008 0.000 0.757 427 A CB -1.660 17.346 19.000 0.010 0.000 0.979 427 A HN 1.029 nan 8.150 nan 0.000 0.508 428 N N 0.499 119.068 118.700 -0.218 0.000 2.721 428 N HA -0.168 4.570 4.740 -0.002 0.000 0.249 428 N C 0.482 175.794 175.510 -0.330 0.000 1.072 428 N CA 1.303 54.171 53.050 -0.303 0.000 0.710 428 N CB -1.259 37.194 38.487 -0.057 0.000 0.993 428 N HN 2.062 nan 8.380 nan 0.000 0.547 429 A N -1.823 120.656 122.820 -0.567 0.000 2.832 429 A HA -0.013 4.306 4.320 -0.002 0.000 0.280 429 A C 1.780 179.424 177.584 0.100 0.000 1.464 429 A CA 1.690 53.587 52.037 -0.234 0.000 0.804 429 A CB -1.961 16.869 19.000 -0.283 0.000 1.020 429 A HN 1.960 nan 8.150 nan 0.000 0.563 430 G N -3.061 105.796 108.800 0.096 0.000 2.168 430 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.263 430 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.263 430 G C 0.698 175.731 174.900 0.222 0.000 0.977 430 G CA 1.263 46.448 45.100 0.142 0.000 0.659 430 G HN 1.992 nan 8.290 nan 0.000 0.533 431 F N 1.102 121.139 119.950 0.145 0.000 2.187 431 F HA 0.418 4.943 4.527 -0.002 0.000 0.295 431 F C 1.153 176.993 175.800 0.066 0.000 1.091 431 F CA 2.076 60.196 58.000 0.200 0.000 1.308 431 F CB 0.328 39.426 39.000 0.164 0.000 1.030 431 F HN 0.293 nan 8.300 nan 0.000 0.487 432 T N -1.370 113.095 114.554 -0.148 0.000 2.868 432 T HA 0.315 4.664 4.350 -0.002 0.000 0.306 432 T C 0.572 175.210 174.700 -0.104 0.000 1.224 432 T CA 0.036 61.970 62.100 -0.278 0.000 1.012 432 T CB 1.442 70.123 68.868 -0.312 0.000 1.221 432 T HN 0.148 nan 8.240 nan 0.000 0.499 433 T N -0.097 114.392 114.554 -0.107 0.000 3.060 433 T HA 0.381 4.729 4.350 -0.002 0.000 0.249 433 T C 1.152 175.829 174.700 -0.039 0.000 1.079 433 T CA 0.458 62.522 62.100 -0.061 0.000 1.013 433 T CB 0.080 68.910 68.868 -0.064 0.000 0.975 433 T HN 0.659 nan 8.240 nan 0.000 0.518 434 G N 0.637 109.412 108.800 -0.041 0.000 2.849 434 G HA2 0.496 4.455 3.960 -0.002 0.000 0.174 434 G HA3 0.496 4.455 3.960 -0.002 0.000 0.174 434 G C -0.986 173.925 174.900 0.019 0.000 1.370 434 G CA -0.935 44.159 45.100 -0.010 0.000 1.040 434 G HN 0.361 nan 8.290 nan 0.000 0.582 435 K N 1.773 122.199 120.400 0.042 0.000 2.293 435 K HA 0.343 4.661 4.320 -0.002 0.000 0.267 435 K C -2.348 174.319 176.600 0.112 0.000 1.010 435 K CA -1.887 54.435 56.287 0.058 0.000 0.875 435 K CB 1.705 34.232 32.500 0.046 0.000 1.106 435 K HN 0.179 nan 8.250 nan 0.000 0.450 436 P HA -0.106 nan 4.420 nan 0.000 0.266 436 P C 0.927 178.313 177.300 0.144 0.000 1.195 436 P CA -0.161 63.075 63.100 0.226 0.000 0.768 436 P CB 0.282 32.062 31.700 0.133 0.000 0.838 437 W N 4.146 125.538 121.300 0.155 0.000 2.392 437 W HA 0.004 4.663 4.660 -0.002 0.000 0.279 437 W C -0.793 175.750 176.519 0.041 0.000 1.225 437 W CA 0.308 57.709 57.345 0.093 0.000 1.233 437 W CB -0.785 28.747 29.460 0.121 0.000 1.122 437 W HN 0.151 nan 8.180 nan 0.000 0.561 438 L N 1.624 122.268 121.223 -0.966 0.000 2.431 438 L HA 0.441 4.780 4.340 -0.002 0.000 0.266 438 L C -0.102 176.370 176.870 -0.663 0.000 0.978 438 L CA -1.353 52.873 54.840 -1.022 0.000 0.822 438 L CB 1.846 42.848 42.059 -1.762 0.000 1.310 438 L HN -0.244 nan 8.230 nan 0.000 0.409 439 K N 2.503 122.575 120.400 -0.546 0.000 2.436 439 K HA 0.277 4.596 4.320 -0.002 0.000 0.275 439 K C -0.752 175.603 176.600 -0.409 0.000 0.999 439 K CA -0.328 55.715 56.287 -0.406 0.000 0.980 439 K CB 0.708 33.025 32.500 -0.305 0.000 0.919 439 K HN 0.423 nan 8.250 nan 0.000 0.484 440 V N 3.499 123.290 119.914 -0.204 0.000 2.583 440 V HA -0.032 4.087 4.120 -0.002 0.000 0.287 440 V C 0.642 176.783 176.094 0.080 0.000 1.051 440 V CA -0.689 61.521 62.300 -0.150 0.000 1.010 440 V CB 0.985 32.675 31.823 -0.222 0.000 0.988 440 V HN 0.729 nan 8.190 nan 0.000 0.478 441 N N 7.388 126.162 118.700 0.124 0.000 2.440 441 N HA 0.049 4.787 4.740 -0.002 0.000 0.265 441 N C -1.319 174.285 175.510 0.157 0.000 1.239 441 N CA -1.312 51.845 53.050 0.177 0.000 0.909 441 N CB 1.530 40.059 38.487 0.070 0.000 1.066 441 N HN 0.357 nan 8.380 nan 0.000 0.474 442 P HA -0.136 nan 4.420 nan 0.000 0.223 442 P C 0.389 177.668 177.300 -0.036 0.000 1.144 442 P CA 0.967 64.119 63.100 0.087 0.000 0.783 442 P CB 0.008 31.690 31.700 -0.031 0.000 0.771 443 N N 0.214 118.879 118.700 -0.059 0.000 2.575 443 N HA -0.193 4.546 4.740 -0.002 0.000 0.192 443 N C 1.494 176.934 175.510 -0.117 0.000 1.200 443 N CA 0.164 53.145 53.050 -0.115 0.000 0.897 443 N CB -1.743 36.683 38.487 -0.102 0.000 0.990 443 N HN 0.327 nan 8.380 nan 0.000 0.449 444 Y N -0.032 120.217 120.300 -0.084 0.000 2.403 444 Y HA -0.056 4.493 4.550 -0.002 0.000 0.291 444 Y C 1.988 177.852 175.900 -0.059 0.000 1.143 444 Y CA 1.139 59.189 58.100 -0.084 0.000 1.257 444 Y CB -1.249 37.167 38.460 -0.074 0.000 0.984 444 Y HN 0.130 nan 8.280 nan 0.000 0.550 445 T N -2.424 111.607 114.554 -0.871 0.000 2.962 445 T HA -0.031 4.317 4.350 -0.002 0.000 0.270 445 T C 1.593 176.137 174.700 -0.260 0.000 1.088 445 T CA 1.519 63.256 62.100 -0.605 0.000 1.127 445 T CB -0.618 67.922 68.868 -0.548 0.000 0.883 445 T HN 0.651 nan 8.240 nan 0.000 0.493 446 E N 0.908 120.987 120.200 -0.201 0.000 2.330 446 E HA 0.465 4.813 4.350 -0.002 0.000 0.200 446 E C 1.041 177.595 176.600 -0.077 0.000 0.922 446 E CA -0.037 56.292 56.400 -0.117 0.000 0.935 446 E CB 0.007 29.641 29.700 -0.109 0.000 0.917 446 E HN 0.743 nan 8.360 nan 0.000 0.491 447 I N 2.610 123.134 120.570 -0.077 0.000 2.337 447 I HA 0.392 4.560 4.170 -0.002 0.000 0.285 447 I C -0.812 175.269 176.117 -0.060 0.000 1.041 447 I CA -0.749 60.515 61.300 -0.061 0.000 1.199 447 I CB 0.936 38.891 38.000 -0.075 0.000 1.370 447 I HN 0.412 nan 8.210 nan 0.000 0.470 448 N N 3.924 122.599 118.700 -0.042 0.000 2.598 448 N HA 0.511 5.249 4.740 -0.002 0.000 0.263 448 N C 0.087 175.589 175.510 -0.013 0.000 1.254 448 N CA -0.680 52.345 53.050 -0.041 0.000 0.863 448 N CB 1.431 39.951 38.487 0.055 0.000 1.586 448 N HN 0.259 nan 8.380 nan 0.000 0.491 449 A N 1.128 123.944 122.820 -0.007 0.000 1.877 449 A HA 0.040 4.359 4.320 -0.002 0.000 0.216 449 A C 2.188 179.785 177.584 0.022 0.000 1.186 449 A CA 2.235 54.290 52.037 0.031 0.000 0.620 449 A CB -1.536 17.497 19.000 0.054 0.000 0.822 449 A HN 0.965 nan 8.150 nan 0.000 0.443 450 A N -0.455 122.405 122.820 0.066 0.000 1.892 450 A HA -0.247 4.071 4.320 -0.002 0.000 0.218 450 A C 2.294 179.895 177.584 0.028 0.000 1.188 450 A CA 1.959 54.025 52.037 0.048 0.000 0.631 450 A CB -0.539 18.500 19.000 0.066 0.000 0.822 450 A HN 0.541 nan 8.150 nan 0.000 0.447 451 R N -0.545 119.974 120.500 0.032 0.000 2.115 451 R HA -0.091 4.247 4.340 -0.002 0.000 0.230 451 R C 1.876 178.200 176.300 0.039 0.000 1.111 451 R CA 1.522 57.639 56.100 0.029 0.000 0.976 451 R CB -0.141 30.171 30.300 0.020 0.000 0.870 451 R HN 0.712 nan 8.270 nan 0.000 0.445 452 E N -0.045 120.180 120.200 0.041 0.000 2.190 452 E HA -0.045 4.303 4.350 -0.002 0.000 0.191 452 E C 1.967 178.614 176.600 0.077 0.000 0.978 452 E CA 0.480 56.934 56.400 0.090 0.000 0.839 452 E CB 0.120 29.911 29.700 0.152 0.000 0.787 452 E HN 0.333 nan 8.360 nan 0.000 0.473 453 I N 0.886 121.402 120.570 -0.091 0.000 2.264 453 I HA -0.185 3.984 4.170 -0.002 0.000 0.248 453 I C 2.161 178.322 176.117 0.072 0.000 1.111 453 I CA 1.262 62.463 61.300 -0.165 0.000 1.382 453 I CB -0.190 37.673 38.000 -0.228 0.000 1.060 453 I HN 0.122 nan 8.210 nan 0.000 0.418 454 G N -0.605 108.235 108.800 0.067 0.000 3.141 454 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.218 454 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.218 454 G C -0.017 174.941 174.900 0.097 0.000 1.170 454 G CA -0.073 45.077 45.100 0.083 0.000 0.769 454 G HN 0.199 nan 8.290 nan 0.000 0.546 455 D N 0.003 120.477 120.400 0.122 0.000 2.414 455 D HA 0.354 4.992 4.640 -0.002 0.000 0.232 455 D C -1.599 174.791 176.300 0.149 0.000 1.070 455 D CA -2.451 51.619 54.000 0.116 0.000 0.839 455 D CB 2.174 43.034 40.800 0.100 0.000 1.079 455 D HN -0.117 nan 8.370 nan 0.000 0.521 456 P HA -0.114 nan 4.420 nan 0.000 0.218 456 P C 0.406 177.791 177.300 0.141 0.000 1.146 456 P CA 1.221 64.399 63.100 0.130 0.000 0.813 456 P CB 0.268 32.026 31.700 0.097 0.000 0.778 457 K N -0.735 119.738 120.400 0.121 0.000 2.374 457 K HA 0.132 4.450 4.320 -0.002 0.000 0.196 457 K C 0.841 177.513 176.600 0.119 0.000 1.023 457 K CA -0.026 56.326 56.287 0.109 0.000 1.103 457 K CB 0.138 32.677 32.500 0.066 0.000 0.848 457 K HN 0.213 nan 8.250 nan 0.000 0.528 458 S N -0.481 115.317 115.700 0.163 0.000 2.608 458 S HA 0.065 4.534 4.470 -0.002 0.000 0.261 458 S C 1.557 176.296 174.600 0.232 0.000 1.314 458 S CA -0.834 57.474 58.200 0.181 0.000 0.992 458 S CB 1.312 64.648 63.200 0.226 0.000 0.935 458 S HN -0.120 nan 8.310 nan 0.000 0.564 459 V N 1.227 121.276 119.914 0.224 0.000 2.343 459 V HA -0.154 3.964 4.120 -0.002 0.000 0.247 459 V C 2.037 178.381 176.094 0.417 0.000 1.051 459 V CA 2.262 64.741 62.300 0.297 0.000 1.036 459 V CB -1.516 30.455 31.823 0.247 0.000 0.654 459 V HN 0.936 nan 8.190 nan 0.000 0.451 460 Y N 1.448 121.901 120.300 0.256 0.000 2.114 460 Y HA -0.296 4.253 4.550 -0.002 0.000 0.282 460 Y C 2.719 178.787 175.900 0.280 0.000 1.165 460 Y CA 2.160 60.414 58.100 0.257 0.000 1.148 460 Y CB -0.406 38.187 38.460 0.222 0.000 0.972 460 Y HN 0.206 nan 8.280 nan 0.000 0.504 461 S N 0.079 115.912 115.700 0.221 0.000 2.399 461 S HA -0.173 4.296 4.470 -0.002 0.000 0.231 461 S C 1.702 176.361 174.600 0.098 0.000 1.022 461 S CA 1.259 59.529 58.200 0.118 0.000 0.983 461 S CB -0.731 62.613 63.200 0.241 0.000 0.803 461 S HN 0.569 nan 8.310 nan 0.000 0.480 462 F N 0.906 120.886 119.950 0.049 0.000 2.146 462 F HA -0.029 4.497 4.527 -0.002 0.000 0.298 462 F C 1.902 177.689 175.800 -0.021 0.000 1.096 462 F CA 0.959 58.969 58.000 0.017 0.000 1.275 462 F CB -0.440 38.578 39.000 0.031 0.000 1.008 462 F HN 0.150 nan 8.300 nan 0.000 0.480 463 Y N 0.204 120.502 120.300 -0.003 0.000 2.181 463 Y HA -0.234 4.315 4.550 -0.002 0.000 0.288 463 Y C 2.808 178.585 175.900 -0.206 0.000 1.146 463 Y CA 2.136 60.186 58.100 -0.083 0.000 1.164 463 Y CB -0.561 37.891 38.460 -0.015 0.000 0.982 463 Y HN -0.042 nan 8.280 nan 0.000 0.515 464 R N 0.382 120.798 120.500 -0.141 0.000 2.083 464 R HA -0.223 4.115 4.340 -0.002 0.000 0.237 464 R C 2.227 178.436 176.300 -0.151 0.000 1.137 464 R CA 1.780 57.763 56.100 -0.195 0.000 0.951 464 R CB -0.435 29.681 30.300 -0.307 0.000 0.851 464 R HN 0.261 nan 8.270 nan 0.000 0.434 465 N N 0.692 119.281 118.700 -0.185 0.000 2.120 465 N HA -0.158 4.581 4.740 -0.002 0.000 0.188 465 N C 1.816 177.157 175.510 -0.281 0.000 1.024 465 N CA 1.426 54.350 53.050 -0.211 0.000 0.852 465 N CB -0.095 38.242 38.487 -0.249 0.000 1.003 465 N HN 0.280 nan 8.380 nan 0.000 0.424 466 L N 0.386 121.372 121.223 -0.396 0.000 2.056 466 L HA -0.077 4.262 4.340 -0.002 0.000 0.207 466 L C 2.314 179.031 176.870 -0.256 0.000 1.078 466 L CA 0.716 55.327 54.840 -0.381 0.000 0.749 466 L CB -0.295 41.489 42.059 -0.458 0.000 0.901 466 L HN 0.127 nan 8.230 nan 0.000 0.433 467 I N -0.940 119.507 120.570 -0.204 0.000 2.286 467 I HA -0.262 3.907 4.170 -0.002 0.000 0.248 467 I C 2.551 178.504 176.117 -0.273 0.000 1.115 467 I CA 0.987 62.145 61.300 -0.237 0.000 1.392 467 I CB -0.219 37.702 38.000 -0.132 0.000 1.065 467 I HN 0.164 nan 8.210 nan 0.000 0.418 468 S N 0.825 116.453 115.700 -0.120 0.000 2.355 468 S HA -0.082 4.387 4.470 -0.002 0.000 0.222 468 S C 2.037 176.609 174.600 -0.047 0.000 1.031 468 S CA 1.146 59.338 58.200 -0.013 0.000 0.993 468 S CB -0.257 62.933 63.200 -0.016 0.000 0.859 468 S HN 0.315 nan 8.310 nan 0.000 0.453 469 I N 1.297 121.795 120.570 -0.119 0.000 2.163 469 I HA -0.237 3.931 4.170 -0.002 0.000 0.243 469 I C 2.749 178.778 176.117 -0.146 0.000 1.085 469 I CA 1.324 62.544 61.300 -0.134 0.000 1.347 469 I CB -0.279 37.612 38.000 -0.182 0.000 1.044 469 I HN 0.224 nan 8.210 nan 0.000 0.408 470 R N 0.239 120.630 120.500 -0.181 0.000 2.096 470 R HA -0.197 4.142 4.340 -0.002 0.000 0.235 470 R C 2.257 178.504 176.300 -0.087 0.000 1.127 470 R CA 1.712 57.712 56.100 -0.168 0.000 0.968 470 R CB -0.344 29.841 30.300 -0.191 0.000 0.861 470 R HN 0.469 nan 8.270 nan 0.000 0.440 471 H N -0.494 118.551 119.070 -0.041 0.000 2.421 471 H HA -0.060 4.495 4.556 -0.002 0.000 0.298 471 H C 1.197 176.504 175.328 -0.035 0.000 1.087 471 H CA 1.504 57.539 56.048 -0.022 0.000 1.330 471 H CB 0.283 30.036 29.762 -0.014 0.000 1.388 471 H HN 0.443 nan 8.280 nan 0.000 0.526 472 E N 0.065 120.302 120.200 0.061 0.000 2.479 472 E HA 0.039 4.388 4.350 -0.002 0.000 0.193 472 E C -0.168 176.414 176.600 -0.031 0.000 1.049 472 E CA 0.314 56.723 56.400 0.014 0.000 0.870 472 E CB 0.763 30.464 29.700 0.000 0.000 0.944 472 E HN 0.137 nan 8.360 nan 0.000 0.492 473 T N 1.942 116.447 114.554 -0.082 0.000 2.991 473 T HA 0.164 4.512 4.350 -0.002 0.000 0.347 473 T C -2.222 172.411 174.700 -0.113 0.000 1.122 473 T CA -1.553 60.447 62.100 -0.166 0.000 1.062 473 T CB 1.645 70.267 68.868 -0.409 0.000 1.043 473 T HN -0.171 nan 8.240 nan 0.000 0.491 474 P HA -0.169 nan 4.420 nan 0.000 0.216 474 P C 1.664 178.970 177.300 0.009 0.000 1.154 474 P CA 0.970 64.070 63.100 0.000 0.000 0.865 474 P CB 0.145 31.857 31.700 0.020 0.000 0.789 475 A N -0.692 122.136 122.820 0.014 0.000 1.978 475 A HA -0.166 4.152 4.320 -0.002 0.000 0.220 475 A C 2.030 179.633 177.584 0.031 0.000 1.170 475 A CA 1.366 53.442 52.037 0.065 0.000 0.636 475 A CB -1.609 17.505 19.000 0.190 0.000 0.810 475 A HN 0.170 nan 8.150 nan 0.000 0.448 476 L N 0.077 121.256 121.223 -0.073 0.000 2.610 476 L HA -0.058 4.281 4.340 -0.002 0.000 0.232 476 L C 2.434 179.317 176.870 0.022 0.000 1.149 476 L CA 1.021 55.829 54.840 -0.053 0.000 0.872 476 L CB -0.280 41.684 42.059 -0.158 0.000 0.992 476 L HN 0.663 nan 8.230 nan 0.000 0.447 477 S N -1.956 113.784 115.700 0.066 0.000 2.979 477 S HA -0.041 4.427 4.470 -0.002 0.000 0.243 477 S C 1.645 176.402 174.600 0.260 0.000 1.036 477 S CA 0.490 58.782 58.200 0.153 0.000 0.846 477 S CB -0.128 63.152 63.200 0.134 0.000 0.806 477 S HN 0.294 nan 8.310 nan 0.000 0.568 478 T N -0.135 114.529 114.554 0.182 0.000 3.069 478 T HA 0.470 4.819 4.350 -0.002 0.000 0.252 478 T C 0.939 175.746 174.700 0.179 0.000 1.053 478 T CA 0.155 62.387 62.100 0.221 0.000 0.964 478 T CB -0.057 68.831 68.868 0.033 0.000 1.005 478 T HN 0.535 nan 8.240 nan 0.000 0.532 479 G N 1.928 110.815 108.800 0.145 0.000 2.634 479 G HA2 0.441 4.400 3.960 -0.002 0.000 0.255 479 G HA3 0.441 4.400 3.960 -0.002 0.000 0.255 479 G C 0.207 175.196 174.900 0.147 0.000 1.205 479 G CA -0.258 44.920 45.100 0.131 0.000 0.884 479 G HN 0.561 nan 8.290 nan 0.000 0.549 480 S N -1.146 114.630 115.700 0.127 0.000 2.596 480 S HA 0.352 4.820 4.470 -0.002 0.000 0.260 480 S C -0.585 174.122 174.600 0.178 0.000 1.336 480 S CA -0.270 58.008 58.200 0.130 0.000 0.993 480 S CB 0.880 64.132 63.200 0.087 0.000 0.923 480 S HN 0.808 nan 8.310 nan 0.000 0.567 481 Y N 0.580 120.892 120.300 0.019 0.000 2.425 481 Y HA 0.657 5.206 4.550 -0.002 0.000 0.344 481 Y C -0.394 175.513 175.900 0.013 0.000 0.969 481 Y CA -1.081 57.024 58.100 0.008 0.000 1.052 481 Y CB 1.572 39.986 38.460 -0.077 0.000 1.215 481 Y HN 0.952 nan 8.280 nan 0.000 0.451 482 R N 4.834 124.884 120.500 -0.749 0.000 2.510 482 R HA 0.215 4.554 4.340 -0.002 0.000 0.287 482 R C -1.971 173.935 176.300 -0.656 0.000 1.084 482 R CA -0.656 55.087 56.100 -0.595 0.000 0.934 482 R CB 1.028 31.202 30.300 -0.210 0.000 1.201 482 R HN 0.806 nan 8.270 nan 0.000 0.431 483 D N 4.923 124.979 120.400 -0.573 0.000 2.343 483 D HA 0.077 4.716 4.640 -0.002 0.000 0.255 483 D C 1.267 177.539 176.300 -0.047 0.000 1.187 483 D CA -0.113 53.771 54.000 -0.194 0.000 0.875 483 D CB 0.925 41.729 40.800 0.006 0.000 1.136 483 D HN 0.623 nan 8.370 nan 0.000 0.469 484 I N 1.935 122.526 120.570 0.035 0.000 2.394 484 I HA -0.149 4.019 4.170 -0.002 0.000 0.251 484 I C 0.509 176.678 176.117 0.088 0.000 1.136 484 I CA 0.958 62.302 61.300 0.073 0.000 1.425 484 I CB 0.090 38.183 38.000 0.154 0.000 1.079 484 I HN 0.359 nan 8.210 nan 0.000 0.425 485 D N -0.854 119.610 120.400 0.108 0.000 2.362 485 D HA 0.142 4.780 4.640 -0.002 0.000 0.232 485 D C -2.156 174.194 176.300 0.083 0.000 1.329 485 D CA -1.393 52.660 54.000 0.089 0.000 0.944 485 D CB 1.093 41.957 40.800 0.106 0.000 1.471 485 D HN -0.208 nan 8.370 nan 0.000 0.533 486 P HA -0.096 nan 4.420 nan 0.000 0.221 486 P C 1.158 178.468 177.300 0.017 0.000 1.145 486 P CA 0.928 64.050 63.100 0.037 0.000 0.795 486 P CB 0.257 31.971 31.700 0.024 0.000 0.775 487 S N -2.787 112.926 115.700 0.020 0.000 2.501 487 S HA 0.008 4.477 4.470 -0.002 0.000 0.220 487 S C 1.108 175.713 174.600 0.007 0.000 0.997 487 S CA -0.238 57.967 58.200 0.009 0.000 0.919 487 S CB -0.999 62.206 63.200 0.009 0.000 0.778 487 S HN 0.002 nan 8.310 nan 0.000 0.523 488 N N 2.156 120.869 118.700 0.022 0.000 2.452 488 N HA 0.247 4.985 4.740 -0.002 0.000 0.266 488 N C 0.422 175.921 175.510 -0.017 0.000 1.209 488 N CA 0.587 53.649 53.050 0.021 0.000 0.929 488 N CB 1.154 39.679 38.487 0.062 0.000 1.063 488 N HN 0.382 nan 8.380 nan 0.000 0.472 489 A N 3.139 125.941 122.820 -0.030 0.000 2.345 489 A HA 0.132 4.451 4.320 -0.002 0.000 0.225 489 A C 0.724 178.260 177.584 -0.080 0.000 1.243 489 A CA 0.021 52.020 52.037 -0.063 0.000 0.875 489 A CB 0.304 19.277 19.000 -0.044 0.000 0.929 489 A HN 0.640 nan 8.150 nan 0.000 0.502 490 D N -1.191 119.176 120.400 -0.055 0.000 2.716 490 D HA 0.202 4.840 4.640 -0.002 0.000 0.273 490 D C -0.011 176.271 176.300 -0.030 0.000 1.024 490 D CA 0.802 54.767 54.000 -0.058 0.000 0.944 490 D CB 0.519 41.295 40.800 -0.040 0.000 1.186 490 D HN 0.078 nan 8.370 nan 0.000 0.485 491 V N 1.714 121.636 119.914 0.013 0.000 2.487 491 V HA 0.215 4.333 4.120 -0.002 0.000 0.298 491 V C -1.165 174.985 176.094 0.093 0.000 1.028 491 V CA -0.986 61.342 62.300 0.046 0.000 0.860 491 V CB 2.074 33.909 31.823 0.020 0.000 0.991 491 V HN 0.067 nan 8.190 nan 0.000 0.427 492 Y N 4.676 124.971 120.300 -0.008 0.000 2.404 492 Y HA 0.749 5.297 4.550 -0.002 0.000 0.344 492 Y C 0.074 175.977 175.900 0.005 0.000 0.970 492 Y CA -1.478 56.642 58.100 0.033 0.000 1.180 492 Y CB 0.919 39.434 38.460 0.091 0.000 1.138 492 Y HN 0.741 nan 8.280 nan 0.000 0.510 493 A N 7.549 130.364 122.820 -0.008 0.000 2.393 493 A HA 0.803 5.121 4.320 -0.002 0.000 0.306 493 A C -2.010 175.538 177.584 -0.061 0.000 1.050 493 A CA -0.546 51.300 52.037 -0.318 0.000 0.724 493 A CB 0.939 19.504 19.000 -0.725 0.000 1.248 493 A HN 0.859 nan 8.150 nan 0.000 0.424 494 Y N -1.053 119.085 120.300 -0.271 0.000 2.689 494 Y HA 0.804 5.352 4.550 -0.002 0.000 0.333 494 Y C -0.192 175.621 175.900 -0.144 0.000 1.208 494 Y CA -0.595 57.366 58.100 -0.232 0.000 1.055 494 Y CB 0.837 39.116 38.460 -0.302 0.000 1.304 494 Y HN 0.788 nan 8.280 nan 0.000 0.455 495 T N -0.047 114.539 114.554 0.054 0.000 2.932 495 T HA 0.829 5.178 4.350 -0.002 0.000 0.289 495 T C -0.918 173.870 174.700 0.146 0.000 1.039 495 T CA -1.085 61.048 62.100 0.056 0.000 1.024 495 T CB 1.926 70.808 68.868 0.024 0.000 1.090 495 T HN 0.700 nan 8.240 nan 0.000 0.496 496 R N 1.361 121.962 120.500 0.169 0.000 2.502 496 R HA 0.685 5.023 4.340 -0.002 0.000 0.300 496 R C -1.132 175.284 176.300 0.193 0.000 0.984 496 R CA -0.647 55.572 56.100 0.199 0.000 0.882 496 R CB 1.942 32.365 30.300 0.205 0.000 1.180 496 R HN 0.840 nan 8.270 nan 0.000 0.444 497 S N 1.701 117.490 115.700 0.149 0.000 2.568 497 S HA 0.634 5.103 4.470 -0.002 0.000 0.293 497 S C -0.992 173.678 174.600 0.116 0.000 1.089 497 S CA -0.825 57.453 58.200 0.129 0.000 0.945 497 S CB 2.875 66.120 63.200 0.074 0.000 1.077 497 S HN 0.504 nan 8.310 nan 0.000 0.485 498 Q N 0.939 120.805 119.800 0.111 0.000 2.443 498 Q HA 0.219 4.558 4.340 -0.002 0.000 0.258 498 Q C -1.854 174.189 176.000 0.072 0.000 0.967 498 Q CA -0.372 55.482 55.803 0.086 0.000 0.951 498 Q CB 0.956 29.747 28.738 0.090 0.000 1.459 498 Q HN 0.662 nan 8.270 nan 0.000 0.415 499 D N 3.152 123.580 120.400 0.047 0.000 2.704 499 D HA -0.233 4.405 4.640 -0.002 0.000 0.232 499 D C 0.766 177.088 176.300 0.035 0.000 1.183 499 D CA 2.100 56.122 54.000 0.036 0.000 0.647 499 D CB -1.215 39.607 40.800 0.035 0.000 1.013 499 D HN 1.133 nan 8.370 nan 0.000 0.415 500 G N -0.718 108.099 108.800 0.029 0.000 2.234 500 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.260 500 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.260 500 G C 0.085 174.989 174.900 0.006 0.000 0.987 500 G CA 0.512 45.621 45.100 0.015 0.000 0.625 500 G HN 0.465 nan 8.290 nan 0.000 0.532 501 E N 0.959 121.177 120.200 0.031 0.000 2.249 501 E HA 0.566 4.914 4.350 -0.002 0.000 0.280 501 E C -0.497 176.094 176.600 -0.015 0.000 1.016 501 E CA 0.056 56.456 56.400 -0.000 0.000 0.830 501 E CB 1.564 31.356 29.700 0.154 0.000 1.081 501 E HN 0.169 nan 8.360 nan 0.000 0.395 502 T N 2.483 116.919 114.554 -0.196 0.000 2.881 502 T HA 0.471 4.820 4.350 -0.002 0.000 0.290 502 T C -1.117 173.382 174.700 -0.335 0.000 1.000 502 T CA -0.577 61.456 62.100 -0.111 0.000 0.978 502 T CB 0.490 69.323 68.868 -0.059 0.000 0.997 502 T HN 0.235 nan 8.240 nan 0.000 0.443 503 Y N 1.479 121.791 120.300 0.020 0.000 2.485 503 Y HA 0.747 5.295 4.550 -0.002 0.000 0.345 503 Y C -0.422 175.475 175.900 -0.005 0.000 0.998 503 Y CA -1.314 56.792 58.100 0.010 0.000 1.059 503 Y CB 1.667 40.120 38.460 -0.013 0.000 1.234 503 Y HN 0.499 nan 8.280 nan 0.000 0.461 504 L N 2.683 123.991 121.223 0.142 0.000 2.346 504 L HA 0.877 5.215 4.340 -0.002 0.000 0.276 504 L C -1.588 175.272 176.870 -0.016 0.000 1.006 504 L CA -0.697 54.181 54.840 0.062 0.000 0.817 504 L CB 1.670 43.812 42.059 0.138 0.000 1.272 504 L HN 0.410 nan 8.230 nan 0.000 0.421 505 V N 5.319 125.039 119.914 -0.324 0.000 2.487 505 V HA 0.649 4.767 4.120 -0.002 0.000 0.298 505 V C -0.725 175.063 176.094 -0.510 0.000 1.028 505 V CA -0.612 61.384 62.300 -0.506 0.000 0.860 505 V CB 1.829 33.027 31.823 -1.042 0.000 0.991 505 V HN 0.567 nan 8.190 nan 0.000 0.427 506 V N 5.247 125.019 119.914 -0.237 0.000 2.531 506 V HA 0.611 4.730 4.120 -0.002 0.000 0.301 506 V C -0.616 175.412 176.094 -0.111 0.000 1.034 506 V CA -0.576 61.554 62.300 -0.283 0.000 0.865 506 V CB 2.119 33.778 31.823 -0.272 0.000 0.995 506 V HN 0.601 nan 8.190 nan 0.000 0.424 507 V N 3.547 123.429 119.914 -0.053 0.000 2.525 507 V HA 0.436 4.554 4.120 -0.002 0.000 0.299 507 V C -0.280 175.872 176.094 0.096 0.000 1.034 507 V CA -0.773 61.567 62.300 0.067 0.000 0.863 507 V CB 2.011 33.966 31.823 0.219 0.000 0.999 507 V HN 0.850 nan 8.190 nan 0.000 0.423 508 N N 3.276 121.945 118.700 -0.051 0.000 2.401 508 N HA 0.289 5.028 4.740 -0.002 0.000 0.255 508 N C 0.034 175.221 175.510 -0.538 0.000 1.110 508 N CA -0.260 52.691 53.050 -0.164 0.000 0.949 508 N CB 0.559 38.937 38.487 -0.182 0.000 1.110 508 N HN 0.498 nan 8.380 nan 0.000 0.490 509 F N 1.815 121.354 119.950 -0.685 0.000 2.773 509 F HA 0.233 4.759 4.527 -0.002 0.000 0.304 509 F C 0.654 175.647 175.800 -1.345 0.000 1.129 509 F CA 0.161 57.421 58.000 -1.234 0.000 1.378 509 F CB 0.231 38.860 39.000 -0.619 0.000 1.095 509 F HN 0.142 nan 8.300 nan 0.000 0.565 510 K N 0.165 120.054 120.400 -0.852 0.000 2.138 510 K HA 0.543 4.862 4.320 -0.002 0.000 0.263 510 K C 0.295 176.430 176.600 -0.774 0.000 0.965 510 K CA -0.398 55.512 56.287 -0.627 0.000 0.868 510 K CB 1.547 33.854 32.500 -0.322 0.000 1.083 510 K HN -0.111 nan 8.250 nan 0.000 0.443 511 A N 2.881 125.324 122.820 -0.628 0.000 2.728 511 A HA 0.054 4.373 4.320 -0.002 0.000 0.258 511 A C -0.048 177.296 177.584 -0.400 0.000 1.454 511 A CA 0.084 51.660 52.037 -0.768 0.000 1.146 511 A CB -0.631 17.709 19.000 -1.099 0.000 0.985 511 A HN 0.712 nan 8.150 nan 0.000 0.603 512 E N -1.596 118.457 120.200 -0.245 0.000 2.423 512 E HA 0.433 4.782 4.350 -0.002 0.000 0.280 512 E C -3.359 173.201 176.600 -0.068 0.000 1.030 512 E CA -2.549 53.805 56.400 -0.078 0.000 0.812 512 E CB 0.415 30.080 29.700 -0.058 0.000 1.313 512 E HN -0.017 nan 8.360 nan 0.000 0.456 513 P HA 0.143 nan 4.420 nan 0.000 0.267 513 P C -0.817 176.471 177.300 -0.020 0.000 1.200 513 P CA -0.117 62.982 63.100 -0.003 0.000 0.772 513 P CB 0.487 32.199 31.700 0.020 0.000 0.855 514 R N 0.922 121.415 120.500 -0.012 0.000 2.710 514 R HA 0.583 4.921 4.340 -0.002 0.000 0.270 514 R C -0.860 175.456 176.300 0.027 0.000 1.021 514 R CA -0.677 55.421 56.100 -0.003 0.000 0.889 514 R CB 1.890 32.177 30.300 -0.022 0.000 1.243 514 R HN 0.349 nan 8.270 nan 0.000 0.464 515 S N 0.673 116.399 115.700 0.043 0.000 2.607 515 S HA 0.715 5.184 4.470 -0.002 0.000 0.303 515 S C -1.323 173.360 174.600 0.139 0.000 1.086 515 S CA -0.559 57.678 58.200 0.060 0.000 0.995 515 S CB 1.551 64.760 63.200 0.016 0.000 1.084 515 S HN 0.421 nan 8.310 nan 0.000 0.507 516 F N 1.430 121.353 119.950 -0.046 0.000 2.557 516 F HA 0.504 5.030 4.527 -0.002 0.000 0.316 516 F C -0.767 174.990 175.800 -0.071 0.000 1.141 516 F CA -0.305 57.663 58.000 -0.053 0.000 0.922 516 F CB 1.517 40.485 39.000 -0.054 0.000 1.194 516 F HN 0.446 nan 8.300 nan 0.000 0.443 517 T N 7.188 121.185 114.554 -0.928 0.000 2.758 517 T HA 0.511 4.859 4.350 -0.002 0.000 0.285 517 T C 0.068 174.086 174.700 -1.136 0.000 0.981 517 T CA -0.555 61.088 62.100 -0.762 0.000 0.965 517 T CB 0.662 69.284 68.868 -0.409 0.000 0.927 517 T HN 0.451 nan 8.240 nan 0.000 0.448 518 L N 3.945 124.684 121.223 -0.806 0.000 2.473 518 L HA 0.295 4.634 4.340 -0.002 0.000 0.268 518 L C -1.954 174.700 176.870 -0.359 0.000 1.215 518 L CA -1.985 52.532 54.840 -0.538 0.000 0.823 518 L CB -0.581 41.307 42.059 -0.285 0.000 1.099 518 L HN 0.287 nan 8.230 nan 0.000 0.483 519 P HA -0.042 nan 4.420 nan 0.000 0.269 519 P C -0.917 176.284 177.300 -0.166 0.000 1.211 519 P CA -0.071 62.946 63.100 -0.138 0.000 0.781 519 P CB 0.304 31.965 31.700 -0.065 0.000 0.877 520 D N 1.342 121.666 120.400 -0.127 0.000 2.487 520 D HA 0.153 4.792 4.640 -0.002 0.000 0.243 520 D C 1.574 177.813 176.300 -0.101 0.000 1.154 520 D CA 1.681 55.612 54.000 -0.115 0.000 0.876 520 D CB 0.233 40.989 40.800 -0.072 0.000 1.161 520 D HN 0.682 nan 8.370 nan 0.000 0.478 521 G N 2.412 111.145 108.800 -0.113 0.000 2.268 521 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.240 521 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.240 521 G C 0.467 175.315 174.900 -0.087 0.000 1.010 521 G CA 0.203 45.278 45.100 -0.043 0.000 0.618 521 G HN 0.534 nan 8.290 nan 0.000 0.516 522 M N 2.060 121.529 119.600 -0.219 0.000 2.211 522 M HA 0.558 5.037 4.480 -0.002 0.000 0.356 522 M C -0.340 175.681 176.300 -0.465 0.000 1.216 522 M CA -0.186 54.990 55.300 -0.208 0.000 1.134 522 M CB 0.440 32.956 32.600 -0.140 0.000 1.564 522 M HN 0.296 nan 8.290 nan 0.000 0.463 523 H N 4.576 123.618 119.070 -0.047 0.000 2.806 523 H HA 0.355 4.910 4.556 -0.002 0.000 0.367 523 H C -0.811 174.492 175.328 -0.042 0.000 1.136 523 H CA -0.785 55.233 56.048 -0.051 0.000 1.178 523 H CB 1.671 31.407 29.762 -0.045 0.000 1.718 523 H HN 0.554 nan 8.280 nan 0.000 0.540 524 I N 1.814 122.421 120.570 0.061 0.000 2.668 524 I HA -0.050 4.118 4.170 -0.002 0.000 0.285 524 I C 1.367 177.520 176.117 0.059 0.000 1.168 524 I CA 0.495 61.817 61.300 0.038 0.000 1.424 524 I CB 0.328 38.323 38.000 -0.008 0.000 1.377 524 I HN 0.744 nan 8.210 nan 0.000 0.560 525 A N 5.009 127.860 122.820 0.051 0.000 1.963 525 A HA 0.477 4.795 4.320 -0.002 0.000 0.207 525 A C 0.902 178.516 177.584 0.050 0.000 1.243 525 A CA 1.014 53.069 52.037 0.031 0.000 0.728 525 A CB 0.078 19.075 19.000 -0.005 0.000 0.895 525 A HN 0.766 nan 8.150 nan 0.000 0.467 526 E N -1.422 118.826 120.200 0.081 0.000 2.372 526 E HA 0.560 4.909 4.350 -0.002 0.000 0.279 526 E C -1.073 175.626 176.600 0.164 0.000 0.946 526 E CA -0.297 56.163 56.400 0.101 0.000 0.769 526 E CB 0.719 30.462 29.700 0.071 0.000 1.230 526 E HN 0.099 nan 8.360 nan 0.000 0.442 527 T N 2.697 117.346 114.554 0.157 0.000 2.743 527 T HA 0.370 4.718 4.350 -0.002 0.000 0.292 527 T C 0.793 175.509 174.700 0.028 0.000 0.972 527 T CA -0.280 61.907 62.100 0.146 0.000 0.967 527 T CB 0.573 69.562 68.868 0.202 0.000 0.926 527 T HN 0.430 nan 8.240 nan 0.000 0.459 528 L N 3.937 125.127 121.223 -0.055 0.000 2.127 528 L HA 0.490 4.828 4.340 -0.002 0.000 0.203 528 L C 0.686 177.504 176.870 -0.087 0.000 1.080 528 L CA 1.208 56.015 54.840 -0.055 0.000 0.768 528 L CB -0.104 41.916 42.059 -0.065 0.000 0.924 528 L HN 0.611 nan 8.230 nan 0.000 0.444 529 I N -2.170 118.313 120.570 -0.144 0.000 2.897 529 I HA 0.240 4.409 4.170 -0.002 0.000 0.299 529 I C -1.652 174.435 176.117 -0.049 0.000 1.527 529 I CA -0.519 60.736 61.300 -0.075 0.000 0.979 529 I CB 2.142 40.056 38.000 -0.145 0.000 1.360 529 I HN -0.026 nan 8.210 nan 0.000 0.495 530 E N 2.363 122.636 120.200 0.122 0.000 2.392 530 E HA 0.494 4.842 4.350 -0.002 0.000 0.279 530 E C -1.691 175.033 176.600 0.208 0.000 0.964 530 E CA -0.783 55.706 56.400 0.148 0.000 0.777 530 E CB 2.392 32.162 29.700 0.117 0.000 1.249 530 E HN 0.561 nan 8.360 nan 0.000 0.449 531 S N -0.245 115.487 115.700 0.054 0.000 2.513 531 S HA 0.496 4.965 4.470 -0.002 0.000 0.299 531 S C -0.075 174.475 174.600 -0.083 0.000 1.087 531 S CA -0.486 57.575 58.200 -0.233 0.000 1.012 531 S CB 1.639 64.365 63.200 -0.791 0.000 1.044 531 S HN 0.549 nan 8.310 nan 0.000 0.485 532 S N 0.074 115.731 115.700 -0.072 0.000 3.641 532 S HA -0.143 4.326 4.470 -0.002 0.000 0.346 532 S C 0.025 174.656 174.600 0.052 0.000 1.074 532 S CA 1.008 59.217 58.200 0.014 0.000 1.026 532 S CB -1.939 61.299 63.200 0.062 0.000 0.908 532 S HN 1.198 nan 8.310 nan 0.000 0.479 533 S N 0.959 116.690 115.700 0.051 0.000 2.482 533 S HA 0.650 5.119 4.470 -0.002 0.000 0.303 533 S C -1.069 173.569 174.600 0.064 0.000 1.091 533 S CA -1.182 57.061 58.200 0.071 0.000 1.057 533 S CB 1.413 64.670 63.200 0.095 0.000 1.031 533 S HN 0.169 nan 8.310 nan 0.000 0.485 534 P HA 0.381 nan 4.420 nan 0.000 0.245 534 P C -0.298 177.034 177.300 0.054 0.000 1.203 534 P CA 0.077 63.208 63.100 0.052 0.000 0.792 534 P CB 0.323 32.050 31.700 0.046 0.000 0.997 535 A N -0.362 122.495 122.820 0.063 0.000 2.540 535 A HA 0.640 4.958 4.320 -0.002 0.000 0.297 535 A C -0.776 176.857 177.584 0.082 0.000 1.056 535 A CA -0.458 51.617 52.037 0.064 0.000 0.700 535 A CB 1.124 20.155 19.000 0.050 0.000 1.280 535 A HN 0.162 nan 8.150 nan 0.000 0.398 536 A N 3.149 126.024 122.820 0.091 0.000 2.351 536 A HA 0.757 5.076 4.320 -0.002 0.000 0.257 536 A C -1.793 175.848 177.584 0.096 0.000 1.087 536 A CA -1.054 51.059 52.037 0.125 0.000 0.798 536 A CB -0.458 18.617 19.000 0.126 0.000 1.033 536 A HN 0.695 nan 8.150 nan 0.000 0.488 537 P HA 0.381 nan 4.420 nan 0.000 0.274 537 P C -0.184 177.141 177.300 0.043 0.000 1.246 537 P CA -0.066 63.055 63.100 0.036 0.000 0.795 537 P CB 0.752 32.431 31.700 -0.035 0.000 1.006 538 A N 1.425 124.260 122.820 0.025 0.000 2.386 538 A HA 0.477 4.796 4.320 -0.002 0.000 0.248 538 A C 0.621 178.222 177.584 0.027 0.000 1.082 538 A CA -0.131 51.922 52.037 0.026 0.000 0.789 538 A CB -0.485 18.523 19.000 0.015 0.000 1.025 538 A HN 0.684 nan 8.150 nan 0.000 0.490 539 A N 0.414 123.250 122.820 0.027 0.000 2.511 539 A HA 0.483 4.802 4.320 -0.002 0.000 0.242 539 A C 1.578 179.169 177.584 0.012 0.000 1.069 539 A CA 0.771 52.823 52.037 0.025 0.000 0.763 539 A CB -0.746 18.264 19.000 0.018 0.000 1.001 539 A HN 2.749 nan 8.150 nan 0.000 0.498 540 G N 0.623 109.435 108.800 0.021 0.000 2.176 540 G HA2 0.138 4.097 3.960 -0.002 0.000 0.253 540 G HA3 0.138 4.097 3.960 -0.002 0.000 0.253 540 G C 0.676 175.627 174.900 0.085 0.000 0.979 540 G CA 0.479 45.582 45.100 0.006 0.000 0.641 540 G HN 2.256 nan 8.290 nan 0.000 0.530 541 A N 0.030 122.889 122.820 0.065 0.000 2.520 541 A HA 0.670 4.988 4.320 -0.002 0.000 0.235 541 A C 1.424 179.065 177.584 0.095 0.000 1.065 541 A CA 1.304 53.374 52.037 0.055 0.000 0.764 541 A CB 0.536 19.530 19.000 -0.010 0.000 1.002 541 A HN 1.891 nan 8.150 nan 0.000 0.502 542 A N 1.152 123.999 122.820 0.046 0.000 2.431 542 A HA 0.549 4.868 4.320 -0.002 0.000 0.239 542 A C 0.708 178.181 177.584 -0.184 0.000 1.230 542 A CA 0.790 52.767 52.037 -0.100 0.000 0.928 542 A CB -0.356 18.617 19.000 -0.046 0.000 1.006 542 A HN 2.017 nan 8.150 nan 0.000 0.520 543 S N -1.178 114.438 115.700 -0.140 0.000 2.615 543 S HA 0.789 5.258 4.470 -0.002 0.000 0.269 543 S C -1.389 173.150 174.600 -0.101 0.000 1.161 543 S CA -0.703 57.395 58.200 -0.168 0.000 0.817 543 S CB 0.877 63.991 63.200 -0.143 0.000 1.131 543 S HN 0.289 nan 8.310 nan 0.000 0.467 544 L N 0.738 121.929 121.223 -0.052 0.000 2.409 544 L HA 0.659 4.998 4.340 -0.002 0.000 0.262 544 L C -0.981 175.906 176.870 0.027 0.000 0.992 544 L CA -0.807 54.027 54.840 -0.010 0.000 0.817 544 L CB 2.197 44.265 42.059 0.015 0.000 1.350 544 L HN 0.635 nan 8.230 nan 0.000 0.411 545 E N 3.543 123.757 120.200 0.023 0.000 2.133 545 E HA 0.527 4.876 4.350 -0.002 0.000 0.274 545 E C -1.057 175.570 176.600 0.045 0.000 0.930 545 E CA -0.381 56.038 56.400 0.031 0.000 0.770 545 E CB 2.139 31.853 29.700 0.024 0.000 1.104 545 E HN 0.392 nan 8.360 nan 0.000 0.403 546 L N 2.765 124.016 121.223 0.046 0.000 2.307 546 L HA 0.321 4.659 4.340 -0.002 0.000 0.284 546 L C 0.573 177.464 176.870 0.034 0.000 1.023 546 L CA -1.034 53.832 54.840 0.043 0.000 0.810 546 L CB 1.087 43.164 42.059 0.030 0.000 1.231 546 L HN 0.152 nan 8.230 nan 0.000 0.423 547 Q N 2.282 122.113 119.800 0.051 0.000 2.317 547 Q HA 0.368 4.706 4.340 -0.002 0.000 0.229 547 Q C -2.283 173.750 176.000 0.055 0.000 0.984 547 Q CA -2.150 53.694 55.803 0.068 0.000 0.911 547 Q CB 0.434 29.229 28.738 0.094 0.000 1.217 547 Q HN 0.276 nan 8.270 nan 0.000 0.501 548 P HA -0.134 nan 4.420 nan 0.000 0.263 548 P C -0.572 176.784 177.300 0.093 0.000 1.175 548 P CA 0.518 63.614 63.100 -0.007 0.000 0.761 548 P CB 0.109 31.858 31.700 0.082 0.000 0.794 549 W N -0.577 120.645 121.300 -0.130 0.000 4.310 549 W HA -0.252 4.407 4.660 -0.002 0.000 0.320 549 W C 0.723 177.185 176.519 -0.095 0.000 1.168 549 W CA 0.494 57.755 57.345 -0.140 0.000 0.757 549 W CB -1.961 27.426 29.460 -0.122 0.000 2.221 549 W HN 0.447 nan 8.180 nan 0.000 1.517 550 Q N 1.324 121.171 119.800 0.079 0.000 2.364 550 Q HA 0.310 4.649 4.340 -0.002 0.000 0.267 550 Q C 0.669 176.699 176.000 0.050 0.000 0.999 550 Q CA 0.936 56.780 55.803 0.068 0.000 0.886 550 Q CB 0.942 29.720 28.738 0.066 0.000 1.243 550 Q HN 0.147 nan 8.270 nan 0.000 0.415 551 S N 1.753 117.486 115.700 0.055 0.000 2.618 551 S HA 0.965 5.434 4.470 -0.002 0.000 0.277 551 S C -0.674 173.973 174.600 0.077 0.000 1.138 551 S CA -0.104 58.133 58.200 0.061 0.000 0.844 551 S CB 2.146 65.387 63.200 0.068 0.000 1.127 551 S HN 0.915 nan 8.310 nan 0.000 0.474 552 G N 0.302 109.106 108.800 0.006 0.000 2.466 552 G HA2 0.556 4.515 3.960 -0.002 0.000 0.291 552 G HA3 0.556 4.515 3.960 -0.002 0.000 0.291 552 G C -2.043 172.563 174.900 -0.490 0.000 1.460 552 G CA -0.787 44.193 45.100 -0.199 0.000 0.791 552 G HN 0.890 nan 8.290 nan 0.000 0.505 553 I N 0.460 120.574 120.570 -0.760 0.000 2.466 553 I HA 0.462 4.631 4.170 -0.002 0.000 0.289 553 I C -1.300 174.345 176.117 -0.788 0.000 1.026 553 I CA -0.799 60.139 61.300 -0.604 0.000 1.078 553 I CB 2.078 39.896 38.000 -0.302 0.000 1.249 553 I HN 0.440 nan 8.210 nan 0.000 0.429 554 Y N 4.005 124.332 120.300 0.045 0.000 2.462 554 Y HA 0.463 5.011 4.550 -0.002 0.000 0.346 554 Y C -0.071 175.871 175.900 0.070 0.000 0.976 554 Y CA -1.009 57.127 58.100 0.060 0.000 1.044 554 Y CB 1.684 40.159 38.460 0.026 0.000 1.230 554 Y HN 0.391 nan 8.280 nan 0.000 0.455 555 K N 2.928 123.412 120.400 0.141 0.000 2.201 555 K HA 0.606 4.924 4.320 -0.002 0.000 0.278 555 K C -0.788 175.759 176.600 -0.087 0.000 1.027 555 K CA -0.600 55.586 56.287 -0.167 0.000 0.909 555 K CB 0.780 33.157 32.500 -0.205 0.000 1.062 555 K HN 0.643 nan 8.250 nan 0.000 0.465 556 V N 0.590 120.411 119.914 -0.155 0.000 2.850 556 V HA 0.513 4.632 4.120 -0.002 0.000 0.315 556 V C -0.347 175.707 176.094 -0.067 0.000 1.064 556 V CA -0.927 61.337 62.300 -0.061 0.000 0.979 556 V CB 1.410 33.213 31.823 -0.034 0.000 1.039 556 V HN 0.762 nan 8.190 nan 0.000 0.452 557 K N 0.000 120.395 120.400 -0.008 0.000 2.780 557 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 557 K CA 0.000 56.289 56.287 0.003 0.000 0.838 557 K CB 0.000 32.524 32.500 0.039 0.000 1.064 557 K HN 0.000 nan 8.250 nan 0.000 0.543