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 3oee_1_A DATA FIRST_RESID 26 DATA SEQUENCE NLNETGRVLA VGDGIARVFG LNNIQAEELV EFSSGVKGMA LNLEPGQVGI DATA SEQUENCE VLFGSDRLVK EGELVKRTGN IVDVPVGPGL LGRVVDALGN PIDGKGPIDA DATA SEQUENCE AGRSRAQVKA PGILPRRSVH EPVQTGLKAV DALVPIGRGQ RELIIGDRQT DATA SEQUENCE GKTAVALDTI LNQKRWNNGS DESKKLYCVY VAVGQKRSTV AQLVQTLEQH DATA SEQUENCE DAMKYSIIVA ATASEAAPLQ YLAPFTAASI GEWFRDNGKH ALIVYDDLSK DATA SEQUENCE QAVAYRQLSL LLRRPPGREA YPGDVFYLHS RLLERAAKLS EKEGSGSLTA DATA SEQUENCE LPVIETQGGD VSAYIPTNVI SITDGQIFLE AELFYKGIRP AINVGLSVSR DATA SEQUENCE VGSAAQVKAL KQVAGSLKLF LAQYREVAAS AQXXSDLDAS TKQTLVRGER DATA SEQUENCE LTQLLKQNQY SPLATEEQVP LIYAGVNGHL DGIELSRIGE FESSFLSYLK DATA SEQUENCE SNHNELLTEI REKGELSKEL LASLKSATES FVAT 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 26 N HA 0.000 nan 4.740 nan 0.000 0.220 26 N C 0.000 175.506 175.510 -0.006 0.000 1.280 26 N CA 0.000 53.051 53.050 0.002 0.000 0.885 26 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 27 L N 0.262 121.479 121.223 -0.011 0.000 3.898 27 L HA -0.297 4.043 4.340 0.000 0.000 0.382 27 L C 0.812 177.641 176.870 -0.068 0.000 0.711 27 L CA 1.621 56.439 54.840 -0.036 0.000 2.828 27 L CB -1.676 40.368 42.059 -0.025 0.000 0.852 27 L HN 0.322 nan 8.230 nan 0.000 0.694 28 N N 0.197 118.866 118.700 -0.052 0.000 2.250 28 N HA -0.078 4.662 4.740 0.000 0.000 0.181 28 N C 1.383 176.859 175.510 -0.057 0.000 1.017 28 N CA 1.464 54.481 53.050 -0.056 0.000 0.866 28 N CB 0.036 38.498 38.487 -0.041 0.000 0.985 28 N HN 0.508 nan 8.380 nan 0.000 0.429 29 E N -0.240 119.931 120.200 -0.050 0.000 2.489 29 E HA 0.125 4.476 4.350 0.000 0.000 0.204 29 E C 0.301 176.864 176.600 -0.062 0.000 1.006 29 E CA 0.254 56.623 56.400 -0.052 0.000 0.936 29 E CB 0.679 30.355 29.700 -0.040 0.000 1.002 29 E HN 0.344 nan 8.360 nan 0.000 0.488 30 T N -2.058 112.461 114.554 -0.059 0.000 2.838 30 T HA 0.810 5.160 4.350 0.000 0.000 0.292 30 T C 0.231 174.899 174.700 -0.055 0.000 1.113 30 T CA -0.799 61.266 62.100 -0.059 0.000 1.008 30 T CB 2.309 71.156 68.868 -0.035 0.000 1.259 30 T HN 0.016 nan 8.240 nan 0.000 0.520 31 G N -0.115 108.660 108.800 -0.042 0.000 2.692 31 G HA2 0.632 4.592 3.960 0.000 0.000 0.291 31 G HA3 0.632 4.592 3.960 0.000 0.000 0.291 31 G C -1.722 173.209 174.900 0.052 0.000 1.423 31 G CA -0.984 44.115 45.100 -0.001 0.000 0.843 31 G HN 0.560 nan 8.290 nan 0.000 0.486 32 R N 0.086 120.665 120.500 0.132 0.000 2.445 32 R HA 0.498 4.838 4.340 0.000 0.000 0.308 32 R C -0.299 176.084 176.300 0.138 0.000 0.961 32 R CA -0.955 55.223 56.100 0.129 0.000 0.862 32 R CB 1.641 32.022 30.300 0.136 0.000 1.144 32 R HN 0.324 nan 8.270 nan 0.000 0.447 33 V N 5.436 125.426 119.914 0.127 0.000 2.446 33 V HA 0.011 4.131 4.120 0.000 0.000 0.276 33 V C 1.894 178.042 176.094 0.090 0.000 1.030 33 V CA 0.245 62.626 62.300 0.135 0.000 1.033 33 V CB 0.324 32.239 31.823 0.153 0.000 0.993 33 V HN 0.658 nan 8.190 nan 0.000 0.477 34 L N 4.129 125.407 121.223 0.092 0.000 2.127 34 L HA 0.329 4.669 4.340 0.000 0.000 0.203 34 L C 0.981 177.872 176.870 0.035 0.000 1.080 34 L CA 1.274 56.148 54.840 0.056 0.000 0.768 34 L CB 0.038 42.142 42.059 0.076 0.000 0.924 34 L HN 0.796 nan 8.230 nan 0.000 0.444 35 A N -1.092 121.753 122.820 0.042 0.000 2.594 35 A HA 0.613 4.934 4.320 0.000 0.000 0.296 35 A C -1.702 175.894 177.584 0.020 0.000 1.061 35 A CA -0.362 51.688 52.037 0.022 0.000 0.689 35 A CB 1.822 20.832 19.000 0.016 0.000 1.280 35 A HN -0.196 nan 8.150 nan 0.000 0.406 36 V N 0.264 120.178 119.914 -0.001 0.000 2.971 36 V HA 0.982 5.102 4.120 0.000 0.000 0.309 36 V C -0.232 175.846 176.094 -0.026 0.000 1.130 36 V CA 0.657 62.945 62.300 -0.020 0.000 0.964 36 V CB 2.235 34.027 31.823 -0.051 0.000 1.029 36 V HN 2.512 nan 8.190 nan 0.000 0.427 37 G N 2.980 111.762 108.800 -0.031 0.000 2.318 37 G HA2 0.484 4.444 3.960 0.000 0.000 0.306 37 G HA3 0.484 4.444 3.960 0.000 0.000 0.306 37 G C -0.927 173.958 174.900 -0.026 0.000 1.696 37 G CA 0.071 45.155 45.100 -0.027 0.000 0.905 37 G HN 1.046 nan 8.290 nan 0.000 0.700 38 D N 0.072 120.457 120.400 -0.025 0.000 2.800 38 D HA -0.118 4.522 4.640 0.000 0.000 0.232 38 D C 1.705 177.994 176.300 -0.018 0.000 1.137 38 D CA 2.944 56.933 54.000 -0.019 0.000 0.718 38 D CB -1.183 39.605 40.800 -0.019 0.000 1.084 38 D HN 2.280 nan 8.370 nan 0.000 0.432 39 G N -1.162 107.624 108.800 -0.024 0.000 2.189 39 G HA2 -0.315 3.645 3.960 0.000 0.000 0.267 39 G HA3 -0.315 3.645 3.960 0.000 0.000 0.267 39 G C 0.248 175.138 174.900 -0.016 0.000 0.975 39 G CA 0.426 45.516 45.100 -0.016 0.000 0.644 39 G HN 0.497 nan 8.290 nan 0.000 0.537 40 I N 1.093 121.651 120.570 -0.021 0.000 2.321 40 I HA 0.667 4.838 4.170 0.000 0.000 0.291 40 I C 0.545 176.657 176.117 -0.009 0.000 0.998 40 I CA -1.099 60.195 61.300 -0.011 0.000 1.227 40 I CB 1.070 39.063 38.000 -0.012 0.000 1.368 40 I HN 0.327 nan 8.210 nan 0.000 0.466 41 A N 7.592 130.425 122.820 0.021 0.000 2.273 41 A HA 0.620 4.940 4.320 0.000 0.000 0.315 41 A C 0.061 177.697 177.584 0.086 0.000 1.256 41 A CA -0.729 51.344 52.037 0.060 0.000 0.851 41 A CB 0.534 19.616 19.000 0.136 0.000 1.172 41 A HN 0.685 nan 8.150 nan 0.000 0.508 42 R N 1.532 122.072 120.500 0.066 0.000 2.234 42 R HA 0.502 4.843 4.340 0.000 0.000 0.324 42 R C -1.072 175.284 176.300 0.094 0.000 1.054 42 R CA -0.157 55.982 56.100 0.065 0.000 0.912 42 R CB 1.300 31.629 30.300 0.048 0.000 1.030 42 R HN 0.449 nan 8.270 nan 0.000 0.455 43 V N 4.817 124.786 119.914 0.090 0.000 2.531 43 V HA 0.279 4.399 4.120 0.000 0.000 0.301 43 V C -0.624 175.541 176.094 0.118 0.000 1.034 43 V CA -0.899 61.464 62.300 0.106 0.000 0.865 43 V CB 1.585 33.447 31.823 0.065 0.000 0.995 43 V HN 0.554 nan 8.190 nan 0.000 0.424 44 F N 4.155 124.107 119.950 0.004 0.000 2.412 44 F HA 0.712 5.239 4.527 0.000 0.000 0.348 44 F C 0.934 176.726 175.800 -0.014 0.000 1.102 44 F CA 1.625 59.623 58.000 -0.004 0.000 1.196 44 F CB 0.968 39.967 39.000 -0.001 0.000 1.144 44 F HN 0.930 nan 8.300 nan 0.000 0.541 45 G N 4.082 112.478 108.800 -0.674 0.000 2.484 45 G HA2 -0.193 3.767 3.960 0.000 0.000 0.225 45 G HA3 -0.193 3.767 3.960 0.000 0.000 0.225 45 G C 0.048 174.798 174.900 -0.250 0.000 1.250 45 G CA -0.470 44.358 45.100 -0.454 0.000 0.926 45 G HN 1.416 nan 8.290 nan 0.000 0.581 46 L N -0.458 120.669 121.223 -0.160 0.000 3.717 46 L HA -0.196 4.144 4.340 0.000 0.000 0.414 46 L C 1.473 178.271 176.870 -0.120 0.000 1.228 46 L CA 0.537 55.304 54.840 -0.123 0.000 0.918 46 L CB -1.365 40.624 42.059 -0.117 0.000 1.865 46 L HN 0.666 nan 8.230 nan 0.000 0.922 47 N N 0.138 118.760 118.700 -0.130 0.000 2.585 47 N HA -0.086 4.654 4.740 0.000 0.000 0.188 47 N C 1.118 176.581 175.510 -0.079 0.000 1.102 47 N CA 1.003 53.983 53.050 -0.115 0.000 0.920 47 N CB -0.082 38.334 38.487 -0.117 0.000 0.963 47 N HN 0.553 nan 8.380 nan 0.000 0.447 48 N N 0.238 118.897 118.700 -0.069 0.000 2.177 48 N HA 0.180 4.920 4.740 0.000 0.000 0.218 48 N C 0.065 175.547 175.510 -0.047 0.000 1.182 48 N CA -0.214 52.805 53.050 -0.051 0.000 0.882 48 N CB 1.125 39.585 38.487 -0.044 0.000 1.052 48 N HN 0.258 nan 8.380 nan 0.000 0.519 49 I N 1.221 121.757 120.570 -0.056 0.000 2.696 49 I HA -0.020 4.150 4.170 0.000 0.000 0.284 49 I C 0.128 176.223 176.117 -0.037 0.000 1.129 49 I CA -0.220 61.050 61.300 -0.051 0.000 1.410 49 I CB 0.724 38.686 38.000 -0.065 0.000 1.399 49 I HN 0.011 nan 8.210 nan 0.000 0.579 50 Q N 5.257 125.040 119.800 -0.029 0.000 2.299 50 Q HA 0.470 4.810 4.340 0.000 0.000 0.246 50 Q C -0.116 175.876 176.000 -0.013 0.000 0.935 50 Q CA -0.797 54.996 55.803 -0.017 0.000 0.887 50 Q CB 1.293 30.025 28.738 -0.011 0.000 1.223 50 Q HN 0.786 nan 8.270 nan 0.000 0.439 51 A N 2.189 125.007 122.820 -0.004 0.000 2.540 51 A HA 0.006 4.326 4.320 0.000 0.000 0.239 51 A C 0.184 177.775 177.584 0.011 0.000 1.061 51 A CA 0.311 52.350 52.037 0.004 0.000 0.758 51 A CB -0.155 18.852 19.000 0.012 0.000 0.991 51 A HN 0.983 nan 8.150 nan 0.000 0.502 52 E N -0.751 119.460 120.200 0.019 0.000 3.413 52 E HA -0.207 4.143 4.350 0.000 0.000 0.300 52 E C 0.224 176.845 176.600 0.035 0.000 0.891 52 E CA 1.219 57.643 56.400 0.039 0.000 1.050 52 E CB -1.365 28.359 29.700 0.040 0.000 1.534 52 E HN 0.921 nan 8.360 nan 0.000 0.436 53 E N 0.693 120.899 120.200 0.009 0.000 2.349 53 E HA 0.313 4.663 4.350 0.000 0.000 0.265 53 E C -0.572 176.018 176.600 -0.017 0.000 1.064 53 E CA -0.558 55.841 56.400 -0.002 0.000 0.886 53 E CB 0.683 30.371 29.700 -0.020 0.000 1.036 53 E HN 0.004 nan 8.360 nan 0.000 0.413 54 L N 4.346 125.559 121.223 -0.017 0.000 2.312 54 L HA 0.281 4.621 4.340 0.000 0.000 0.281 54 L C -0.545 176.266 176.870 -0.098 0.000 1.070 54 L CA -0.303 54.510 54.840 -0.046 0.000 0.805 54 L CB 1.388 43.458 42.059 0.018 0.000 1.174 54 L HN 0.425 nan 8.230 nan 0.000 0.434 55 V N 1.388 121.202 119.914 -0.167 0.000 3.019 55 V HA 0.795 4.915 4.120 0.000 0.000 0.317 55 V C -0.724 175.231 176.094 -0.232 0.000 1.094 55 V CA -0.788 61.371 62.300 -0.234 0.000 1.000 55 V CB 1.838 33.442 31.823 -0.364 0.000 1.060 55 V HN 0.880 nan 8.190 nan 0.000 0.443 56 E N 1.785 121.829 120.200 -0.260 0.000 2.210 56 E HA 0.594 4.944 4.350 0.000 0.000 0.266 56 E C -1.792 174.656 176.600 -0.254 0.000 0.883 56 E CA -0.665 55.647 56.400 -0.145 0.000 0.761 56 E CB 1.810 31.478 29.700 -0.054 0.000 1.156 56 E HN 0.607 nan 8.360 nan 0.000 0.412 57 F N 2.164 122.099 119.950 -0.025 0.000 2.440 57 F HA 0.276 4.803 4.527 0.000 0.000 0.328 57 F C 1.741 177.538 175.800 -0.005 0.000 1.070 57 F CA -0.442 57.548 58.000 -0.016 0.000 1.011 57 F CB 1.744 40.734 39.000 -0.017 0.000 1.226 57 F HN 0.590 nan 8.300 nan 0.000 0.491 58 S N 0.529 116.350 115.700 0.201 0.000 2.401 58 S HA -0.282 4.188 4.470 0.000 0.000 0.236 58 S C 2.149 176.811 174.600 0.104 0.000 1.058 58 S CA 2.289 60.558 58.200 0.115 0.000 1.151 58 S CB -0.712 62.548 63.200 0.100 0.000 1.049 58 S HN 0.769 nan 8.310 nan 0.000 0.432 59 S N 0.280 116.046 115.700 0.111 0.000 2.507 59 S HA 0.219 4.689 4.470 0.000 0.000 0.235 59 S C 1.550 176.196 174.600 0.076 0.000 0.988 59 S CA 1.077 59.319 58.200 0.069 0.000 0.944 59 S CB -0.270 62.952 63.200 0.037 0.000 0.762 59 S HN 1.077 nan 8.310 nan 0.000 0.526 60 G N -0.159 108.711 108.800 0.117 0.000 2.184 60 G HA2 -0.208 3.752 3.960 0.000 0.000 0.206 60 G HA3 -0.208 3.752 3.960 0.000 0.000 0.206 60 G C 0.054 175.031 174.900 0.129 0.000 0.995 60 G CA -0.090 45.074 45.100 0.107 0.000 0.651 60 G HN 0.732 nan 8.290 nan 0.000 0.511 61 V N 1.294 121.293 119.914 0.143 0.000 2.686 61 V HA 0.557 4.677 4.120 0.000 0.000 0.295 61 V C 0.743 176.996 176.094 0.266 0.000 1.055 61 V CA 0.090 62.468 62.300 0.130 0.000 1.050 61 V CB 1.192 33.005 31.823 -0.018 0.000 0.984 61 V HN 0.316 nan 8.190 nan 0.000 0.482 62 K N 3.416 123.933 120.400 0.195 0.000 2.210 62 K HA 0.846 5.166 4.320 0.000 0.000 0.236 62 K C -0.077 176.427 176.600 -0.159 0.000 1.016 62 K CA -0.205 56.139 56.287 0.096 0.000 0.913 62 K CB 1.874 34.434 32.500 0.100 0.000 1.141 62 K HN 0.914 nan 8.250 nan 0.000 0.462 63 G N 0.223 108.728 108.800 -0.491 0.000 2.550 63 G HA2 0.475 4.435 3.960 0.000 0.000 0.293 63 G HA3 0.475 4.435 3.960 0.000 0.000 0.293 63 G C -1.646 172.860 174.900 -0.656 0.000 1.402 63 G CA -0.915 43.728 45.100 -0.762 0.000 0.784 63 G HN 0.562 nan 8.290 nan 0.000 0.482 64 M N -0.567 118.797 119.600 -0.394 0.000 2.518 64 M HA 0.834 5.314 4.480 0.000 0.000 0.300 64 M C -0.392 175.883 176.300 -0.041 0.000 1.175 64 M CA -1.062 54.160 55.300 -0.129 0.000 0.890 64 M CB 2.662 35.292 32.600 0.050 0.000 1.710 64 M HN 1.003 nan 8.290 nan 0.000 0.453 65 A N 3.854 126.656 122.820 -0.030 0.000 2.807 65 A HA 0.480 4.800 4.320 0.000 0.000 0.307 65 A C 0.555 178.138 177.584 -0.002 0.000 1.532 65 A CA -0.654 51.370 52.037 -0.021 0.000 1.215 65 A CB -0.612 18.365 19.000 -0.038 0.000 1.127 65 A HN 1.022 nan 8.150 nan 0.000 0.543 66 L N 0.745 121.969 121.223 0.002 0.000 2.162 66 L HA 0.017 4.357 4.340 0.000 0.000 0.205 66 L C 0.320 177.187 176.870 -0.005 0.000 1.086 66 L CA 0.517 55.357 54.840 0.001 0.000 0.778 66 L CB -0.157 41.888 42.059 -0.023 0.000 0.928 66 L HN 0.513 nan 8.230 nan 0.000 0.446 67 N N 0.848 119.541 118.700 -0.012 0.000 2.485 67 N HA 0.367 5.107 4.740 0.000 0.000 0.243 67 N C -1.005 174.499 175.510 -0.011 0.000 0.987 67 N CA 0.004 53.048 53.050 -0.010 0.000 0.940 67 N CB 0.955 39.433 38.487 -0.014 0.000 1.122 67 N HN 0.027 nan 8.380 nan 0.000 0.509 68 L N 1.990 123.208 121.223 -0.009 0.000 2.257 68 L HA 0.457 4.797 4.340 0.000 0.000 0.290 68 L C 0.429 177.290 176.870 -0.014 0.000 1.044 68 L CA -0.367 54.463 54.840 -0.017 0.000 0.810 68 L CB 0.810 42.858 42.059 -0.018 0.000 1.193 68 L HN 0.334 nan 8.230 nan 0.000 0.425 69 E N 3.079 123.269 120.200 -0.018 0.000 2.359 69 E HA 0.365 4.715 4.350 0.000 0.000 0.266 69 E C -1.827 174.762 176.600 -0.019 0.000 0.920 69 E CA -1.664 54.729 56.400 -0.012 0.000 0.788 69 E CB 1.929 31.627 29.700 -0.003 0.000 1.279 69 E HN 0.287 nan 8.360 nan 0.000 0.438 70 P HA -0.169 nan 4.420 nan 0.000 0.212 70 P C 1.238 178.529 177.300 -0.015 0.000 1.178 70 P CA 1.424 64.516 63.100 -0.014 0.000 0.915 70 P CB -0.035 31.665 31.700 0.000 0.000 0.788 71 G N -1.018 107.792 108.800 0.017 0.000 2.422 71 G HA2 -0.118 3.842 3.960 0.000 0.000 0.218 71 G HA3 -0.118 3.842 3.960 0.000 0.000 0.218 71 G C 0.638 175.561 174.900 0.038 0.000 1.146 71 G CA 0.760 45.896 45.100 0.059 0.000 0.769 71 G HN 0.507 nan 8.290 nan 0.000 0.547 72 Q N -2.164 117.644 119.800 0.012 0.000 2.831 72 Q HA 0.696 5.036 4.340 0.000 0.000 0.322 72 Q C -2.003 173.988 176.000 -0.015 0.000 0.923 72 Q CA -1.013 54.802 55.803 0.021 0.000 0.767 72 Q CB 2.276 31.056 28.738 0.071 0.000 1.469 72 Q HN -0.067 nan 8.270 nan 0.000 0.496 73 V N 0.186 120.096 119.914 -0.006 0.000 2.588 73 V HA 0.680 4.800 4.120 0.000 0.000 0.304 73 V C -0.331 175.768 176.094 0.009 0.000 1.042 73 V CA -0.444 61.848 62.300 -0.013 0.000 0.877 73 V CB 1.932 33.733 31.823 -0.037 0.000 0.996 73 V HN 0.844 nan 8.190 nan 0.000 0.425 74 G N 4.947 113.749 108.800 0.004 0.000 2.329 74 G HA2 0.652 4.613 3.960 0.000 0.000 0.309 74 G HA3 0.652 4.613 3.960 0.000 0.000 0.309 74 G C -0.779 174.129 174.900 0.013 0.000 1.110 74 G CA -0.237 44.869 45.100 0.011 0.000 0.923 74 G HN 0.582 nan 8.290 nan 0.000 0.430 75 I N 2.731 123.325 120.570 0.040 0.000 2.378 75 I HA 0.253 4.424 4.170 0.000 0.000 0.291 75 I C 0.341 176.487 176.117 0.049 0.000 0.992 75 I CA -1.068 60.264 61.300 0.052 0.000 1.154 75 I CB 2.205 40.276 38.000 0.119 0.000 1.315 75 I HN 0.372 nan 8.210 nan 0.000 0.448 76 V N 5.666 125.596 119.914 0.026 0.000 2.546 76 V HA 0.530 4.650 4.120 0.000 0.000 0.284 76 V C -0.200 175.917 176.094 0.039 0.000 1.050 76 V CA -0.604 61.720 62.300 0.039 0.000 0.981 76 V CB 1.059 32.917 31.823 0.058 0.000 0.990 76 V HN 0.506 nan 8.190 nan 0.000 0.474 77 L N 4.162 125.420 121.223 0.058 0.000 2.343 77 L HA 0.477 4.817 4.340 0.000 0.000 0.275 77 L C 0.584 177.615 176.870 0.269 0.000 1.056 77 L CA -0.524 54.341 54.840 0.042 0.000 0.804 77 L CB 1.153 43.179 42.059 -0.054 0.000 1.203 77 L HN 0.556 nan 8.230 nan 0.000 0.440 78 F N 0.593 120.580 119.950 0.062 0.000 2.765 78 F HA 0.319 4.846 4.527 0.000 0.000 0.302 78 F C 1.154 176.977 175.800 0.038 0.000 1.111 78 F CA -0.542 57.497 58.000 0.065 0.000 1.359 78 F CB -0.092 38.958 39.000 0.083 0.000 1.097 78 F HN 0.473 nan 8.300 nan 0.000 0.577 79 G N -1.257 107.655 108.800 0.187 0.000 2.727 79 G HA2 0.341 4.301 3.960 0.000 0.000 0.289 79 G HA3 0.341 4.301 3.960 0.000 0.000 0.289 79 G C -1.040 173.875 174.900 0.026 0.000 1.418 79 G CA -0.672 44.483 45.100 0.092 0.000 0.818 79 G HN -0.123 nan 8.290 nan 0.000 0.486 80 S N -0.839 114.866 115.700 0.008 0.000 2.549 80 S HA 0.141 4.611 4.470 0.000 0.000 0.286 80 S C 1.110 175.677 174.600 -0.055 0.000 1.314 80 S CA 0.533 58.725 58.200 -0.014 0.000 1.062 80 S CB 0.511 63.706 63.200 -0.009 0.000 0.865 80 S HN 0.618 nan 8.310 nan 0.000 0.498 81 D N 3.305 123.667 120.400 -0.063 0.000 2.324 81 D HA -0.005 4.635 4.640 0.000 0.000 0.235 81 D C 1.422 177.670 176.300 -0.087 0.000 1.095 81 D CA 0.040 53.976 54.000 -0.106 0.000 0.871 81 D CB -0.089 40.654 40.800 -0.095 0.000 0.906 81 D HN 0.597 nan 8.370 nan 0.000 0.522 82 R N 0.373 120.838 120.500 -0.058 0.000 2.235 82 R HA 0.046 4.386 4.340 0.000 0.000 0.213 82 R C 1.267 177.536 176.300 -0.052 0.000 1.059 82 R CA 0.537 56.611 56.100 -0.044 0.000 0.997 82 R CB -0.113 30.171 30.300 -0.026 0.000 0.884 82 R HN 0.279 nan 8.270 nan 0.000 0.462 83 L N 0.389 121.569 121.223 -0.072 0.000 2.418 83 L HA 0.116 4.456 4.340 0.000 0.000 0.218 83 L C 0.189 176.996 176.870 -0.105 0.000 1.125 83 L CA 0.007 54.804 54.840 -0.072 0.000 0.835 83 L CB 0.519 42.539 42.059 -0.065 0.000 0.953 83 L HN -0.091 nan 8.230 nan 0.000 0.454 84 V N 0.134 119.950 119.914 -0.162 0.000 2.532 84 V HA 0.315 4.435 4.120 0.000 0.000 0.295 84 V C -0.113 175.929 176.094 -0.087 0.000 1.041 84 V CA -0.675 61.511 62.300 -0.189 0.000 0.926 84 V CB 1.783 33.366 31.823 -0.399 0.000 0.992 84 V HN 0.113 nan 8.190 nan 0.000 0.457 85 K N 1.777 122.158 120.400 -0.032 0.000 2.443 85 K HA 0.439 4.759 4.320 0.000 0.000 0.251 85 K C -0.462 176.150 176.600 0.019 0.000 0.972 85 K CA -0.834 55.448 56.287 -0.007 0.000 0.833 85 K CB 2.364 34.865 32.500 0.002 0.000 1.317 85 K HN 0.784 nan 8.250 nan 0.000 0.441 86 E N 0.236 120.445 120.200 0.014 0.000 2.413 86 E HA 0.010 4.360 4.350 0.000 0.000 0.263 86 E C 0.541 177.157 176.600 0.027 0.000 1.015 86 E CA 1.360 57.774 56.400 0.023 0.000 0.916 86 E CB 0.329 30.034 29.700 0.009 0.000 0.947 86 E HN 0.737 nan 8.360 nan 0.000 0.440 87 G N 3.597 112.418 108.800 0.036 0.000 2.320 87 G HA2 -0.368 3.592 3.960 0.000 0.000 0.242 87 G HA3 -0.368 3.592 3.960 0.000 0.000 0.242 87 G C 0.299 175.230 174.900 0.052 0.000 1.033 87 G CA 0.406 45.526 45.100 0.033 0.000 0.620 87 G HN 0.682 nan 8.290 nan 0.000 0.517 88 E N 0.518 120.760 120.200 0.070 0.000 2.481 88 E HA 0.296 4.646 4.350 0.000 0.000 0.263 88 E C 0.433 177.096 176.600 0.104 0.000 0.992 88 E CA -0.373 56.085 56.400 0.096 0.000 0.938 88 E CB 0.236 30.017 29.700 0.135 0.000 0.933 88 E HN 0.476 nan 8.360 nan 0.000 0.453 89 L N 5.320 126.591 121.223 0.079 0.000 2.331 89 L HA 0.292 4.632 4.340 0.000 0.000 0.278 89 L C -1.217 175.655 176.870 0.002 0.000 1.106 89 L CA -0.179 54.685 54.840 0.040 0.000 0.824 89 L CB 1.215 43.289 42.059 0.025 0.000 1.142 89 L HN 0.359 nan 8.230 nan 0.000 0.443 90 V N 4.674 124.535 119.914 -0.089 0.000 2.531 90 V HA 0.521 4.642 4.120 0.000 0.000 0.301 90 V C -0.356 175.601 176.094 -0.228 0.000 1.034 90 V CA -0.986 61.139 62.300 -0.293 0.000 0.865 90 V CB 1.574 33.111 31.823 -0.477 0.000 0.995 90 V HN 0.698 nan 8.190 nan 0.000 0.424 91 K N 3.200 123.462 120.400 -0.231 0.000 2.156 91 K HA 0.664 4.984 4.320 0.000 0.000 0.254 91 K C -0.290 176.210 176.600 -0.166 0.000 0.950 91 K CA -0.900 55.296 56.287 -0.151 0.000 0.849 91 K CB 2.124 34.565 32.500 -0.098 0.000 1.100 91 K HN 0.527 nan 8.250 nan 0.000 0.434 92 R N 0.333 120.761 120.500 -0.120 0.000 2.694 92 R HA 0.007 4.347 4.340 0.000 0.000 0.268 92 R C 1.062 177.316 176.300 -0.077 0.000 1.061 92 R CA 0.382 56.422 56.100 -0.099 0.000 1.133 92 R CB 0.371 30.627 30.300 -0.074 0.000 1.020 92 R HN 0.844 nan 8.270 nan 0.000 0.475 93 T N -2.444 112.072 114.554 -0.062 0.000 2.985 93 T HA 0.174 4.524 4.350 0.000 0.000 0.254 93 T C 1.325 176.010 174.700 -0.025 0.000 1.021 93 T CA 0.284 62.362 62.100 -0.037 0.000 0.957 93 T CB 0.625 69.478 68.868 -0.024 0.000 1.047 93 T HN 0.810 nan 8.240 nan 0.000 0.511 94 G N 2.020 110.802 108.800 -0.029 0.000 2.184 94 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 94 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 94 G C -0.196 174.698 174.900 -0.010 0.000 0.975 94 G CA 0.036 45.124 45.100 -0.020 0.000 0.642 94 G HN 0.650 nan 8.290 nan 0.000 0.536 95 N N 0.582 119.279 118.700 -0.004 0.000 2.321 95 N HA 0.545 5.285 4.740 0.000 0.000 0.299 95 N C 0.482 176.002 175.510 0.016 0.000 1.048 95 N CA -0.672 52.383 53.050 0.009 0.000 0.836 95 N CB 1.520 40.018 38.487 0.018 0.000 1.269 95 N HN 0.092 nan 8.380 nan 0.000 0.486 96 I N 0.920 121.501 120.570 0.019 0.000 2.882 96 I HA 0.075 4.245 4.170 0.000 0.000 0.286 96 I C 0.913 177.057 176.117 0.046 0.000 1.139 96 I CA -0.516 60.802 61.300 0.029 0.000 1.379 96 I CB 0.191 38.203 38.000 0.019 0.000 1.410 96 I HN 0.126 nan 8.210 nan 0.000 0.594 97 V N 4.984 124.939 119.914 0.068 0.000 2.509 97 V HA -0.042 4.078 4.120 0.000 0.000 0.297 97 V C 0.319 176.445 176.094 0.054 0.000 1.014 97 V CA 0.115 62.468 62.300 0.088 0.000 1.127 97 V CB -0.499 31.393 31.823 0.115 0.000 0.925 97 V HN 0.906 nan 8.190 nan 0.000 0.480 98 D N 4.252 124.684 120.400 0.054 0.000 2.689 98 D HA 0.756 5.397 4.640 0.000 0.000 0.255 98 D C -0.712 175.611 176.300 0.039 0.000 1.113 98 D CA -0.902 53.121 54.000 0.040 0.000 1.115 98 D CB 2.177 42.996 40.800 0.033 0.000 1.334 98 D HN 0.397 nan 8.370 nan 0.000 0.621 99 V N -0.570 119.362 119.914 0.030 0.000 3.023 99 V HA 0.447 4.567 4.120 0.000 0.000 0.294 99 V C -2.867 173.233 176.094 0.011 0.000 1.324 99 V CA -1.662 60.652 62.300 0.023 0.000 0.979 99 V CB 2.458 34.297 31.823 0.027 0.000 1.093 99 V HN 0.621 nan 8.190 nan 0.000 0.434 100 P HA 0.377 nan 4.420 nan 0.000 0.271 100 P C -0.947 176.326 177.300 -0.046 0.000 1.218 100 P CA 0.183 63.267 63.100 -0.028 0.000 0.780 100 P CB 1.345 33.022 31.700 -0.037 0.000 0.901 101 V N -1.681 118.179 119.914 -0.090 0.000 3.078 101 V HA 1.022 5.142 4.120 0.000 0.000 0.311 101 V C -0.240 175.611 176.094 -0.405 0.000 1.138 101 V CA -0.362 61.847 62.300 -0.153 0.000 1.007 101 V CB 1.536 33.340 31.823 -0.032 0.000 1.045 101 V HN 1.004 nan 8.190 nan 0.000 0.432 102 G N 2.005 110.366 108.800 -0.731 0.000 2.347 102 G HA2 0.317 4.277 3.960 0.000 0.000 0.321 102 G HA3 0.317 4.277 3.960 0.000 0.000 0.321 102 G C -2.674 171.565 174.900 -1.102 0.000 1.412 102 G CA 0.068 44.348 45.100 -1.366 0.000 0.990 102 G HN 0.685 nan 8.290 nan 0.000 0.637 103 P HA -0.005 nan 4.420 nan 0.000 0.225 103 P C 1.742 178.895 177.300 -0.246 0.000 1.148 103 P CA 1.583 64.338 63.100 -0.576 0.000 0.779 103 P CB -0.084 31.350 31.700 -0.444 0.000 0.780 104 G N -0.276 108.357 108.800 -0.277 0.000 2.776 104 G HA2 -0.097 3.863 3.960 0.000 0.000 0.209 104 G HA3 -0.097 3.863 3.960 0.000 0.000 0.209 104 G C 1.363 176.211 174.900 -0.087 0.000 1.145 104 G CA 0.040 45.053 45.100 -0.144 0.000 0.791 104 G HN 0.265 nan 8.290 nan 0.000 0.530 105 L N -0.123 121.050 121.223 -0.083 0.000 2.477 105 L HA 0.323 4.663 4.340 0.000 0.000 0.220 105 L C 0.912 177.806 176.870 0.041 0.000 1.106 105 L CA -0.284 54.545 54.840 -0.018 0.000 0.851 105 L CB 0.018 42.071 42.059 -0.009 0.000 0.994 105 L HN 0.079 nan 8.230 nan 0.000 0.462 106 L N 0.443 121.711 121.223 0.076 0.000 2.540 106 L HA 0.057 4.397 4.340 0.000 0.000 0.276 106 L C 1.481 178.390 176.870 0.066 0.000 1.212 106 L CA 0.861 55.775 54.840 0.122 0.000 0.893 106 L CB -0.020 42.158 42.059 0.198 0.000 1.138 106 L HN 0.369 nan 8.230 nan 0.000 0.491 107 G N 1.705 110.532 108.800 0.045 0.000 2.212 107 G HA2 -0.232 3.728 3.960 0.000 0.000 0.266 107 G HA3 -0.232 3.728 3.960 0.000 0.000 0.266 107 G C 0.421 175.323 174.900 0.003 0.000 0.978 107 G CA -0.258 44.845 45.100 0.005 0.000 0.632 107 G HN 0.473 nan 8.290 nan 0.000 0.537 108 R N -0.250 120.259 120.500 0.016 0.000 2.532 108 R HA 0.682 5.022 4.340 0.000 0.000 0.272 108 R C -0.062 176.248 176.300 0.017 0.000 1.032 108 R CA -0.711 55.395 56.100 0.011 0.000 1.089 108 R CB 1.316 31.621 30.300 0.009 0.000 1.098 108 R HN 0.256 nan 8.270 nan 0.000 0.526 109 V N 2.424 122.346 119.914 0.014 0.000 2.409 109 V HA 0.399 4.519 4.120 0.000 0.000 0.291 109 V C -0.000 176.105 176.094 0.019 0.000 1.020 109 V CA -0.824 61.489 62.300 0.022 0.000 0.848 109 V CB 1.579 33.412 31.823 0.018 0.000 0.990 109 V HN 0.584 nan 8.190 nan 0.000 0.430 110 V N 1.077 121.006 119.914 0.024 0.000 2.864 110 V HA 0.810 4.930 4.120 0.000 0.000 0.314 110 V C -0.232 175.870 176.094 0.013 0.000 1.073 110 V CA -0.839 61.470 62.300 0.016 0.000 0.956 110 V CB 2.015 33.846 31.823 0.014 0.000 1.023 110 V HN 0.796 nan 8.190 nan 0.000 0.435 111 D N 2.767 123.169 120.400 0.004 0.000 2.376 111 D HA 0.431 5.071 4.640 0.000 0.000 0.268 111 D C 1.137 177.425 176.300 -0.020 0.000 1.252 111 D CA 0.125 54.120 54.000 -0.009 0.000 1.041 111 D CB 0.810 41.600 40.800 -0.016 0.000 1.109 111 D HN 0.808 nan 8.370 nan 0.000 0.552 112 A N -1.017 121.773 122.820 -0.049 0.000 2.119 112 A HA 0.078 4.398 4.320 0.000 0.000 0.216 112 A C 2.072 179.622 177.584 -0.057 0.000 1.152 112 A CA 0.434 52.436 52.037 -0.059 0.000 0.708 112 A CB -0.643 18.300 19.000 -0.096 0.000 0.805 112 A HN 0.498 nan 8.150 nan 0.000 0.460 113 L N -1.516 119.673 121.223 -0.057 0.000 2.607 113 L HA 0.260 4.600 4.340 0.000 0.000 0.228 113 L C 1.526 178.396 176.870 -0.001 0.000 1.123 113 L CA 0.504 55.329 54.840 -0.026 0.000 0.890 113 L CB 0.079 42.127 42.059 -0.018 0.000 1.103 113 L HN 0.516 nan 8.230 nan 0.000 0.468 114 G N 0.101 108.899 108.800 -0.003 0.000 2.143 114 G HA2 -0.250 3.711 3.960 0.000 0.000 0.249 114 G HA3 -0.250 3.711 3.960 0.000 0.000 0.249 114 G C 0.078 174.980 174.900 0.003 0.000 0.981 114 G CA -0.305 44.797 45.100 0.003 0.000 0.665 114 G HN 0.392 nan 8.290 nan 0.000 0.528 115 N N 2.146 120.849 118.700 0.005 0.000 2.483 115 N HA 0.301 5.041 4.740 0.000 0.000 0.264 115 N C -2.337 173.177 175.510 0.006 0.000 1.197 115 N CA -0.609 52.445 53.050 0.008 0.000 0.927 115 N CB 1.101 39.596 38.487 0.013 0.000 1.065 115 N HN 0.236 nan 8.380 nan 0.000 0.461 116 P HA 0.091 nan 4.420 nan 0.000 0.271 116 P C 0.443 177.748 177.300 0.007 0.000 1.216 116 P CA 0.031 63.134 63.100 0.005 0.000 0.771 116 P CB 0.501 32.202 31.700 0.002 0.000 0.864 117 I N -0.535 120.040 120.570 0.008 0.000 3.966 117 I HA 0.262 4.432 4.170 0.000 0.000 0.324 117 I C 0.077 176.199 176.117 0.008 0.000 1.517 117 I CA -0.249 61.057 61.300 0.010 0.000 1.117 117 I CB 0.113 38.120 38.000 0.012 0.000 1.190 117 I HN 0.025 nan 8.210 nan 0.000 0.466 118 D N 0.574 120.977 120.400 0.005 0.000 2.431 118 D HA 0.190 4.830 4.640 0.000 0.000 0.213 118 D C 1.523 177.823 176.300 0.000 0.000 1.130 118 D CA 0.216 54.217 54.000 0.002 0.000 0.834 118 D CB 0.249 41.049 40.800 0.000 0.000 0.985 118 D HN 0.363 nan 8.370 nan 0.000 0.504 119 G N 1.126 109.927 108.800 0.002 0.000 2.225 119 G HA2 -0.379 3.581 3.960 0.000 0.000 0.267 119 G HA3 -0.379 3.581 3.960 0.000 0.000 0.267 119 G C 0.661 175.560 174.900 -0.001 0.000 1.024 119 G CA 0.553 45.653 45.100 0.001 0.000 0.784 119 G HN 0.462 nan 8.290 nan 0.000 0.507 120 K N -0.105 120.293 120.400 -0.002 0.000 2.440 120 K HA 0.486 4.806 4.320 0.000 0.000 0.206 120 K C 1.313 177.911 176.600 -0.004 0.000 1.025 120 K CA 0.356 56.641 56.287 -0.004 0.000 1.135 120 K CB 0.562 33.059 32.500 -0.005 0.000 0.856 120 K HN 1.404 nan 8.250 nan 0.000 0.502 121 G N 1.950 110.749 108.800 -0.002 0.000 2.631 121 G HA2 -0.170 3.790 3.960 0.000 0.000 0.504 121 G HA3 -0.170 3.790 3.960 0.000 0.000 0.504 121 G C -2.827 172.070 174.900 -0.004 0.000 1.306 121 G CA -1.339 43.759 45.100 -0.003 0.000 0.897 121 G HN -0.050 nan 8.290 nan 0.000 0.520 122 P HA 0.429 nan 4.420 nan 0.000 0.270 122 P C 0.203 177.495 177.300 -0.014 0.000 1.223 122 P CA -0.346 62.750 63.100 -0.008 0.000 0.785 122 P CB 0.386 32.082 31.700 -0.008 0.000 0.923 123 I N 1.595 122.154 120.570 -0.018 0.000 2.312 123 I HA 0.186 4.356 4.170 0.000 0.000 0.290 123 I C 0.019 176.111 176.117 -0.042 0.000 1.008 123 I CA -0.513 60.769 61.300 -0.029 0.000 1.226 123 I CB 0.749 38.731 38.000 -0.029 0.000 1.371 123 I HN 0.150 nan 8.210 nan 0.000 0.468 124 D N 5.767 126.135 120.400 -0.053 0.000 2.343 124 D HA 0.395 5.035 4.640 0.000 0.000 0.255 124 D C 0.176 176.414 176.300 -0.103 0.000 1.187 124 D CA 0.203 54.163 54.000 -0.066 0.000 0.875 124 D CB 1.702 42.465 40.800 -0.061 0.000 1.136 124 D HN 0.640 nan 8.370 nan 0.000 0.469 125 A N 1.805 124.567 122.820 -0.096 0.000 2.304 125 A HA 0.595 4.915 4.320 0.000 0.000 0.323 125 A C 1.046 178.551 177.584 -0.132 0.000 1.195 125 A CA -0.393 51.569 52.037 -0.126 0.000 0.826 125 A CB 1.433 20.382 19.000 -0.085 0.000 1.184 125 A HN 0.523 nan 8.150 nan 0.000 0.496 126 A N 2.209 124.905 122.820 -0.207 0.000 1.933 126 A HA 0.428 4.748 4.320 0.000 0.000 0.218 126 A C 1.287 178.839 177.584 -0.052 0.000 1.175 126 A CA 2.057 54.004 52.037 -0.150 0.000 0.628 126 A CB -0.381 18.469 19.000 -0.251 0.000 0.814 126 A HN 2.198 nan 8.150 nan 0.000 0.444 127 G N -2.046 106.722 108.800 -0.053 0.000 2.428 127 G HA2 0.514 4.474 3.960 0.000 0.000 0.305 127 G HA3 0.514 4.474 3.960 0.000 0.000 0.305 127 G C -1.419 173.473 174.900 -0.012 0.000 1.260 127 G CA -0.971 44.123 45.100 -0.010 0.000 0.853 127 G HN 0.270 nan 8.290 nan 0.000 0.480 128 R N -0.128 120.377 120.500 0.009 0.000 2.561 128 R HA 0.706 5.046 4.340 0.000 0.000 0.297 128 R C -0.897 175.420 176.300 0.028 0.000 0.969 128 R CA -0.587 55.520 56.100 0.012 0.000 0.879 128 R CB 2.183 32.489 30.300 0.010 0.000 1.178 128 R HN 0.441 nan 8.270 nan 0.000 0.445 129 S N 1.584 117.305 115.700 0.035 0.000 2.578 129 S HA 0.471 4.941 4.470 0.000 0.000 0.301 129 S C -0.096 174.527 174.600 0.038 0.000 1.091 129 S CA -0.917 57.309 58.200 0.043 0.000 1.032 129 S CB 1.639 64.876 63.200 0.060 0.000 1.064 129 S HN 0.382 nan 8.310 nan 0.000 0.508 130 R N 0.551 121.071 120.500 0.034 0.000 2.582 130 R HA 0.352 4.692 4.340 0.000 0.000 0.271 130 R C 1.391 177.710 176.300 0.032 0.000 1.078 130 R CA -0.054 56.062 56.100 0.028 0.000 1.127 130 R CB 0.221 30.531 30.300 0.017 0.000 1.038 130 R HN 0.782 nan 8.270 nan 0.000 0.500 131 A N 2.234 125.066 122.820 0.021 0.000 1.908 131 A HA -0.144 4.176 4.320 0.000 0.000 0.218 131 A C 0.445 178.032 177.584 0.004 0.000 1.181 131 A CA 1.379 53.428 52.037 0.020 0.000 0.627 131 A CB 0.017 19.000 19.000 -0.029 0.000 0.818 131 A HN 0.541 nan 8.150 nan 0.000 0.445 132 Q N -0.128 119.640 119.800 -0.053 0.000 2.348 132 Q HA 0.572 4.912 4.340 0.000 0.000 0.265 132 Q C -1.447 174.544 176.000 -0.015 0.000 0.998 132 Q CA -0.188 55.566 55.803 -0.082 0.000 0.831 132 Q CB 1.819 30.459 28.738 -0.164 0.000 1.251 132 Q HN 0.136 nan 8.270 nan 0.000 0.456 133 V N 2.490 122.415 119.914 0.019 0.000 2.760 133 V HA 0.280 4.400 4.120 0.000 0.000 0.309 133 V C -0.046 176.071 176.094 0.039 0.000 1.077 133 V CA -1.168 61.151 62.300 0.032 0.000 0.910 133 V CB 2.326 34.176 31.823 0.045 0.000 1.008 133 V HN 0.564 nan 8.190 nan 0.000 0.424 134 K N 2.859 123.281 120.400 0.036 0.000 2.491 134 K HA 0.239 4.559 4.320 0.000 0.000 0.279 134 K C 0.473 177.100 176.600 0.044 0.000 1.026 134 K CA 0.217 56.530 56.287 0.043 0.000 1.070 134 K CB 0.702 33.224 32.500 0.037 0.000 0.887 134 K HN 0.883 nan 8.250 nan 0.000 0.481 135 A N 6.075 128.926 122.820 0.052 0.000 2.425 135 A HA 0.220 4.540 4.320 0.000 0.000 0.242 135 A C -1.891 175.717 177.584 0.039 0.000 1.077 135 A CA -1.046 51.020 52.037 0.048 0.000 0.781 135 A CB -0.464 18.568 19.000 0.053 0.000 1.020 135 A HN 0.425 nan 8.150 nan 0.000 0.494 136 P HA 0.120 nan 4.420 nan 0.000 0.263 136 P C 0.747 178.064 177.300 0.028 0.000 1.175 136 P CA 0.809 63.925 63.100 0.025 0.000 0.761 136 P CB 0.251 31.964 31.700 0.022 0.000 0.794 137 G N 2.408 111.223 108.800 0.024 0.000 2.647 137 G HA2 0.009 3.969 3.960 0.000 0.000 0.271 137 G HA3 0.009 3.969 3.960 0.000 0.000 0.271 137 G C 1.214 176.127 174.900 0.023 0.000 1.300 137 G CA -0.550 44.565 45.100 0.024 0.000 0.997 137 G HN 0.384 nan 8.290 nan 0.000 0.533 138 I N -0.558 120.026 120.570 0.022 0.000 2.208 138 I HA -0.132 4.038 4.170 0.000 0.000 0.245 138 I C 2.643 178.770 176.117 0.016 0.000 1.097 138 I CA 1.261 62.573 61.300 0.020 0.000 1.363 138 I CB -0.659 37.352 38.000 0.018 0.000 1.051 138 I HN 0.343 nan 8.210 nan 0.000 0.413 139 L N 1.368 122.599 121.223 0.014 0.000 2.202 139 L HA 0.067 4.407 4.340 0.000 0.000 0.205 139 L C -0.983 175.893 176.870 0.010 0.000 1.083 139 L CA 1.091 55.937 54.840 0.011 0.000 0.790 139 L CB -1.225 40.839 42.059 0.008 0.000 0.942 139 L HN 0.087 nan 8.230 nan 0.000 0.452 140 P HA 0.087 nan 4.420 nan 0.000 0.237 140 P C -0.633 176.675 177.300 0.013 0.000 1.723 140 P CA 0.291 63.396 63.100 0.008 0.000 0.882 140 P CB -0.112 31.591 31.700 0.005 0.000 1.810 141 R N -0.169 120.341 120.500 0.017 0.000 2.888 141 R HA 0.674 5.014 4.340 0.000 0.000 0.264 141 R C -0.215 176.102 176.300 0.029 0.000 1.045 141 R CA -0.894 55.221 56.100 0.025 0.000 0.962 141 R CB 2.322 32.638 30.300 0.026 0.000 1.210 141 R HN -0.048 nan 8.270 nan 0.000 0.479 142 R N 0.295 120.821 120.500 0.044 0.000 2.698 142 R HA 0.328 4.668 4.340 0.000 0.000 0.275 142 R C -1.095 175.248 176.300 0.071 0.000 1.001 142 R CA -0.491 55.639 56.100 0.050 0.000 0.896 142 R CB 2.396 32.736 30.300 0.067 0.000 1.218 142 R HN 0.710 nan 8.270 nan 0.000 0.462 143 S N 1.182 116.916 115.700 0.057 0.000 2.558 143 S HA 0.002 4.472 4.470 0.000 0.000 0.293 143 S C 0.187 174.877 174.600 0.151 0.000 1.292 143 S CA -0.222 58.020 58.200 0.070 0.000 1.063 143 S CB 0.482 63.703 63.200 0.035 0.000 0.831 143 S HN 0.322 nan 8.310 nan 0.000 0.499 144 V N 5.959 125.930 119.914 0.095 0.000 2.509 144 V HA 0.033 4.153 4.120 0.000 0.000 0.297 144 V C 1.333 177.497 176.094 0.116 0.000 1.014 144 V CA 0.732 63.071 62.300 0.066 0.000 1.127 144 V CB -0.268 31.562 31.823 0.012 0.000 0.925 144 V HN 1.070 nan 8.190 nan 0.000 0.480 145 H N 2.516 121.560 119.070 -0.044 0.000 2.627 145 H HA 0.259 4.815 4.556 0.000 0.000 0.211 145 H C 0.362 175.645 175.328 -0.075 0.000 0.873 145 H CA -0.378 55.640 56.048 -0.050 0.000 0.969 145 H CB 0.445 30.183 29.762 -0.039 0.000 1.328 145 H HN 0.573 nan 8.280 nan 0.000 0.423 146 E N 4.450 124.292 120.200 -0.596 0.000 2.344 146 E HA 0.238 4.588 4.350 0.000 0.000 0.270 146 E C -2.484 173.933 176.600 -0.304 0.000 1.021 146 E CA -1.822 54.317 56.400 -0.435 0.000 0.887 146 E CB 0.934 30.298 29.700 -0.561 0.000 0.997 146 E HN 0.295 nan 8.360 nan 0.000 0.429 147 P HA 0.012 nan 4.420 nan 0.000 0.275 147 P C -0.805 176.329 177.300 -0.277 0.000 1.228 147 P CA -0.303 62.669 63.100 -0.212 0.000 0.786 147 P CB 0.666 32.266 31.700 -0.166 0.000 0.927 148 V N 4.314 124.100 119.914 -0.212 0.000 2.320 148 V HA 0.125 4.245 4.120 0.000 0.000 0.265 148 V C 0.505 176.507 176.094 -0.153 0.000 1.048 148 V CA -0.043 62.130 62.300 -0.212 0.000 0.865 148 V CB -0.003 31.730 31.823 -0.150 0.000 1.043 148 V HN 0.490 nan 8.190 nan 0.000 0.474 149 Q N 2.463 122.151 119.800 -0.185 0.000 2.323 149 Q HA 0.154 4.494 4.340 0.000 0.000 0.257 149 Q C 1.404 177.422 176.000 0.030 0.000 1.022 149 Q CA 0.086 55.862 55.803 -0.046 0.000 0.919 149 Q CB 1.155 29.918 28.738 0.041 0.000 1.220 149 Q HN 0.959 nan 8.270 nan 0.000 0.427 150 T N -0.905 113.665 114.554 0.026 0.000 3.014 150 T HA 0.101 4.451 4.350 0.000 0.000 0.263 150 T C 1.387 176.124 174.700 0.062 0.000 1.078 150 T CA 0.600 62.721 62.100 0.035 0.000 1.135 150 T CB 0.077 68.954 68.868 0.015 0.000 0.895 150 T HN 0.831 nan 8.240 nan 0.000 0.480 151 G N 1.091 109.934 108.800 0.072 0.000 2.195 151 G HA2 -0.180 3.780 3.960 0.000 0.000 0.246 151 G HA3 -0.180 3.780 3.960 0.000 0.000 0.246 151 G C -0.076 174.849 174.900 0.042 0.000 0.984 151 G CA 0.041 45.180 45.100 0.066 0.000 0.633 151 G HN 0.619 nan 8.290 nan 0.000 0.525 152 L N 0.879 122.122 121.223 0.034 0.000 2.265 152 L HA 0.424 4.764 4.340 0.000 0.000 0.289 152 L C 1.686 178.574 176.870 0.030 0.000 1.033 152 L CA -0.824 54.031 54.840 0.025 0.000 0.814 152 L CB 1.298 43.366 42.059 0.015 0.000 1.203 152 L HN 0.059 nan 8.230 nan 0.000 0.423 153 K N 2.372 122.792 120.400 0.034 0.000 2.044 153 K HA -0.238 4.082 4.320 0.000 0.000 0.210 153 K C 2.015 178.639 176.600 0.040 0.000 1.049 153 K CA 1.820 58.133 56.287 0.042 0.000 0.927 153 K CB -0.146 32.383 32.500 0.049 0.000 0.713 153 K HN 0.806 nan 8.250 nan 0.000 0.443 154 A N 1.026 123.867 122.820 0.035 0.000 1.883 154 A HA -0.153 4.167 4.320 0.000 0.000 0.217 154 A C 2.435 180.038 177.584 0.033 0.000 1.186 154 A CA 1.743 53.801 52.037 0.036 0.000 0.624 154 A CB -0.772 18.249 19.000 0.035 0.000 0.822 154 A HN 0.089 nan 8.150 nan 0.000 0.444 155 V N 0.641 120.572 119.914 0.028 0.000 2.244 155 V HA -0.222 3.898 4.120 0.000 0.000 0.244 155 V C 2.129 178.235 176.094 0.019 0.000 1.042 155 V CA 2.262 64.576 62.300 0.022 0.000 1.006 155 V CB -0.883 30.949 31.823 0.015 0.000 0.641 155 V HN 0.499 nan 8.190 nan 0.000 0.446 156 D N 0.249 120.663 120.400 0.022 0.000 2.218 156 D HA -0.087 4.553 4.640 0.000 0.000 0.204 156 D C 1.966 178.281 176.300 0.024 0.000 0.976 156 D CA 1.543 55.556 54.000 0.020 0.000 0.853 156 D CB -0.088 40.729 40.800 0.029 0.000 0.939 156 D HN 0.486 nan 8.370 nan 0.000 0.481 157 A N -0.532 122.306 122.820 0.031 0.000 1.997 157 A HA 0.168 4.488 4.320 0.000 0.000 0.212 157 A C 2.042 179.642 177.584 0.027 0.000 1.178 157 A CA 0.297 52.354 52.037 0.034 0.000 0.698 157 A CB 0.098 19.125 19.000 0.046 0.000 0.842 157 A HN 0.182 nan 8.150 nan 0.000 0.458 158 L N -1.187 120.052 121.223 0.026 0.000 2.717 158 L HA 0.202 4.542 4.340 0.000 0.000 0.239 158 L C -0.367 176.514 176.870 0.019 0.000 1.086 158 L CA 0.184 55.038 54.840 0.023 0.000 0.897 158 L CB 1.186 43.263 42.059 0.030 0.000 1.214 158 L HN 0.060 nan 8.230 nan 0.000 0.508 159 V N 0.610 120.535 119.914 0.019 0.000 2.464 159 V HA 0.276 4.396 4.120 0.000 0.000 0.255 159 V C -2.545 173.553 176.094 0.007 0.000 0.946 159 V CA -1.186 61.123 62.300 0.016 0.000 0.988 159 V CB 0.338 32.175 31.823 0.024 0.000 1.210 159 V HN -0.034 nan 8.190 nan 0.000 0.523 160 P HA 0.420 nan 4.420 nan 0.000 0.275 160 P C -0.459 176.830 177.300 -0.018 0.000 1.227 160 P CA 0.112 63.208 63.100 -0.008 0.000 0.781 160 P CB 1.733 33.427 31.700 -0.009 0.000 0.906 161 I N 1.325 121.876 120.570 -0.031 0.000 2.474 161 I HA 0.554 4.724 4.170 0.000 0.000 0.294 161 I C 0.876 176.953 176.117 -0.067 0.000 1.005 161 I CA -0.594 60.681 61.300 -0.042 0.000 1.113 161 I CB 2.189 40.163 38.000 -0.044 0.000 1.289 161 I HN 0.348 nan 8.210 nan 0.000 0.436 162 G N 4.144 112.903 108.800 -0.069 0.000 2.473 162 G HA2 0.510 4.470 3.960 0.000 0.000 0.321 162 G HA3 0.510 4.470 3.960 0.000 0.000 0.321 162 G C -0.630 174.202 174.900 -0.112 0.000 1.200 162 G CA -0.887 44.152 45.100 -0.101 0.000 0.963 162 G HN 0.521 nan 8.290 nan 0.000 0.483 163 R N 0.362 120.761 120.500 -0.169 0.000 2.473 163 R HA 0.330 4.670 4.340 0.000 0.000 0.315 163 R C 1.218 177.468 176.300 -0.082 0.000 0.972 163 R CA 1.112 57.119 56.100 -0.155 0.000 1.047 163 R CB 0.382 30.523 30.300 -0.265 0.000 0.932 163 R HN 1.166 nan 8.270 nan 0.000 0.411 164 G N 1.909 110.687 108.800 -0.037 0.000 2.307 164 G HA2 -0.279 3.681 3.960 0.000 0.000 0.210 164 G HA3 -0.279 3.681 3.960 0.000 0.000 0.210 164 G C 0.245 175.141 174.900 -0.007 0.000 1.005 164 G CA -0.097 45.000 45.100 -0.006 0.000 0.634 164 G HN 0.593 nan 8.290 nan 0.000 0.496 165 Q N 0.634 120.422 119.800 -0.021 0.000 2.432 165 Q HA 0.526 4.866 4.340 0.000 0.000 0.264 165 Q C -0.156 175.835 176.000 -0.015 0.000 1.035 165 Q CA 0.020 55.813 55.803 -0.016 0.000 0.908 165 Q CB 0.306 29.029 28.738 -0.025 0.000 1.280 165 Q HN 0.322 nan 8.270 nan 0.000 0.455 166 R N 2.496 122.990 120.500 -0.010 0.000 2.239 166 R HA 0.257 4.597 4.340 0.000 0.000 0.332 166 R C -1.304 174.986 176.300 -0.017 0.000 0.988 166 R CA -0.390 55.704 56.100 -0.011 0.000 0.859 166 R CB 1.313 31.608 30.300 -0.008 0.000 1.148 166 R HN 0.486 nan 8.270 nan 0.000 0.482 167 E N 2.607 122.793 120.200 -0.023 0.000 2.145 167 E HA 0.284 4.634 4.350 0.000 0.000 0.270 167 E C -1.271 175.312 176.600 -0.030 0.000 0.906 167 E CA -0.939 55.448 56.400 -0.022 0.000 0.761 167 E CB 0.914 30.602 29.700 -0.020 0.000 1.116 167 E HN 0.325 nan 8.360 nan 0.000 0.408 168 L N 5.880 127.084 121.223 -0.032 0.000 2.319 168 L HA 0.410 4.750 4.340 0.000 0.000 0.280 168 L C -0.925 175.914 176.870 -0.052 0.000 1.099 168 L CA 0.171 54.981 54.840 -0.049 0.000 0.828 168 L CB 0.501 42.526 42.059 -0.055 0.000 1.150 168 L HN 0.640 nan 8.230 nan 0.000 0.442 169 I N 7.225 127.755 120.570 -0.067 0.000 2.307 169 I HA 0.352 4.522 4.170 0.000 0.000 0.289 169 I C -0.261 175.779 176.117 -0.128 0.000 1.021 169 I CA -0.155 61.098 61.300 -0.078 0.000 1.224 169 I CB 0.959 38.925 38.000 -0.056 0.000 1.376 169 I HN 0.578 nan 8.210 nan 0.000 0.470 170 I N 5.411 125.859 120.570 -0.204 0.000 2.608 170 I HA 0.881 5.051 4.170 0.000 0.000 0.295 170 I C -0.262 175.525 176.117 -0.551 0.000 1.049 170 I CA -0.046 61.058 61.300 -0.326 0.000 1.063 170 I CB 2.036 39.840 38.000 -0.326 0.000 1.248 170 I HN 0.680 nan 8.210 nan 0.000 0.424 171 G N 4.828 113.351 108.800 -0.463 0.000 2.338 171 G HA2 0.163 4.123 3.960 0.000 0.000 0.295 171 G HA3 0.163 4.123 3.960 0.000 0.000 0.295 171 G C -1.859 172.908 174.900 -0.223 0.000 1.461 171 G CA -0.807 44.010 45.100 -0.472 0.000 0.817 171 G HN 0.501 nan 8.290 nan 0.000 0.556 172 D N 0.294 120.614 120.400 -0.134 0.000 2.346 172 D HA 0.286 4.926 4.640 0.000 0.000 0.236 172 D C 1.404 177.655 176.300 -0.082 0.000 1.259 172 D CA 0.164 54.124 54.000 -0.067 0.000 0.898 172 D CB 0.423 41.211 40.800 -0.019 0.000 1.178 172 D HN 0.693 nan 8.370 nan 0.000 0.457 173 R N 0.095 120.561 120.500 -0.056 0.000 2.756 173 R HA 0.027 4.367 4.340 0.000 0.000 0.264 173 R C -0.081 176.157 176.300 -0.102 0.000 1.026 173 R CA -0.158 55.906 56.100 -0.060 0.000 1.121 173 R CB -0.147 30.135 30.300 -0.031 0.000 0.999 173 R HN 0.329 nan 8.270 nan 0.000 0.449 174 Q N -0.645 119.087 119.800 -0.112 0.000 2.453 174 Q HA -0.193 4.147 4.340 0.000 0.000 0.294 174 Q C -0.074 175.719 176.000 -0.344 0.000 1.295 174 Q CA 1.371 57.064 55.803 -0.183 0.000 0.853 174 Q CB -1.431 27.212 28.738 -0.157 0.000 1.193 174 Q HN 0.971 nan 8.270 nan 0.000 0.461 175 T N -5.704 108.697 114.554 -0.255 0.000 3.040 175 T HA 0.481 4.831 4.350 0.000 0.000 0.266 175 T C 1.174 175.826 174.700 -0.079 0.000 1.005 175 T CA 0.413 62.352 62.100 -0.268 0.000 0.906 175 T CB 1.214 69.990 68.868 -0.153 0.000 1.082 175 T HN 0.884 nan 8.240 nan 0.000 0.531 176 G N 1.883 110.649 108.800 -0.057 0.000 2.168 176 G HA2 -0.241 3.719 3.960 0.000 0.000 0.197 176 G HA3 -0.241 3.719 3.960 0.000 0.000 0.197 176 G C 0.801 175.703 174.900 0.004 0.000 0.997 176 G CA 0.175 45.295 45.100 0.035 0.000 0.658 176 G HN 0.495 nan 8.290 nan 0.000 0.513 177 K N -0.094 120.291 120.400 -0.025 0.000 2.020 177 K HA -0.116 4.204 4.320 0.000 0.000 0.212 177 K C 2.512 179.114 176.600 0.002 0.000 1.050 177 K CA 1.991 58.262 56.287 -0.027 0.000 0.929 177 K CB -0.454 32.015 32.500 -0.052 0.000 0.714 177 K HN 0.325 nan 8.250 nan 0.000 0.443 178 T N 1.227 115.795 114.554 0.022 0.000 2.720 178 T HA -0.168 4.182 4.350 0.000 0.000 0.268 178 T C 2.041 176.758 174.700 0.028 0.000 1.037 178 T CA 1.401 63.539 62.100 0.064 0.000 1.144 178 T CB -0.360 68.559 68.868 0.085 0.000 0.864 178 T HN 0.387 nan 8.240 nan 0.000 0.444 179 A N 1.025 123.841 122.820 -0.007 0.000 1.917 179 A HA -0.121 4.199 4.320 0.000 0.000 0.219 179 A C 2.595 180.153 177.584 -0.044 0.000 1.182 179 A CA 1.727 53.730 52.037 -0.056 0.000 0.633 179 A CB -1.163 17.791 19.000 -0.077 0.000 0.819 179 A HN 0.369 nan 8.150 nan 0.000 0.448 180 V N -0.309 119.594 119.914 -0.017 0.000 2.295 180 V HA -0.264 3.856 4.120 0.000 0.000 0.246 180 V C 3.067 179.161 176.094 0.000 0.000 1.049 180 V CA 2.042 64.336 62.300 -0.010 0.000 1.024 180 V CB -1.250 30.570 31.823 -0.004 0.000 0.648 180 V HN 0.646 nan 8.190 nan 0.000 0.447 181 A N -0.555 122.275 122.820 0.017 0.000 1.933 181 A HA -0.196 4.124 4.320 0.000 0.000 0.218 181 A C 2.142 179.749 177.584 0.038 0.000 1.175 181 A CA 2.144 54.204 52.037 0.039 0.000 0.628 181 A CB -0.482 18.572 19.000 0.091 0.000 0.814 181 A HN 0.455 nan 8.150 nan 0.000 0.444 182 L N -0.530 120.703 121.223 0.016 0.000 2.162 182 L HA -0.007 4.333 4.340 0.000 0.000 0.205 182 L C 1.436 178.308 176.870 0.003 0.000 1.086 182 L CA 1.960 56.796 54.840 -0.006 0.000 0.778 182 L CB -0.421 41.623 42.059 -0.024 0.000 0.928 182 L HN 0.259 nan 8.230 nan 0.000 0.446 183 D N -1.105 119.288 120.400 -0.012 0.000 2.178 183 D HA -0.136 4.504 4.640 0.000 0.000 0.202 183 D C 1.978 178.295 176.300 0.030 0.000 0.974 183 D CA 1.495 55.493 54.000 -0.002 0.000 0.841 183 D CB -0.019 40.761 40.800 -0.033 0.000 0.953 183 D HN 0.333 nan 8.370 nan 0.000 0.478 184 T N 1.232 115.803 114.554 0.028 0.000 2.652 184 T HA -0.093 4.258 4.350 0.000 0.000 0.267 184 T C 2.197 176.937 174.700 0.066 0.000 1.039 184 T CA 0.640 62.764 62.100 0.040 0.000 1.153 184 T CB -0.183 68.697 68.868 0.020 0.000 0.863 184 T HN 0.177 nan 8.240 nan 0.000 0.428 185 I N 0.755 121.370 120.570 0.074 0.000 2.286 185 I HA -0.141 4.029 4.170 0.000 0.000 0.248 185 I C 2.310 178.556 176.117 0.214 0.000 1.115 185 I CA 1.198 62.580 61.300 0.137 0.000 1.392 185 I CB -0.472 37.592 38.000 0.108 0.000 1.065 185 I HN 0.225 nan 8.210 nan 0.000 0.418 186 L N 0.410 121.712 121.223 0.130 0.000 2.093 186 L HA -0.211 4.129 4.340 0.000 0.000 0.208 186 L C 2.184 179.146 176.870 0.153 0.000 1.085 186 L CA 1.360 56.282 54.840 0.136 0.000 0.755 186 L CB -0.663 41.424 42.059 0.047 0.000 0.904 186 L HN 0.308 nan 8.230 nan 0.000 0.435 187 N N -0.333 118.437 118.700 0.117 0.000 2.520 187 N HA -0.166 4.574 4.740 0.000 0.000 0.185 187 N C 1.626 177.216 175.510 0.135 0.000 1.068 187 N CA 0.665 53.778 53.050 0.105 0.000 0.911 187 N CB 0.154 38.717 38.487 0.126 0.000 0.961 187 N HN 0.221 nan 8.380 nan 0.000 0.446 188 Q N 0.037 119.910 119.800 0.122 0.000 2.482 188 Q HA 0.049 4.389 4.340 0.000 0.000 0.209 188 Q C 1.209 177.107 176.000 -0.170 0.000 0.961 188 Q CA 0.299 56.136 55.803 0.056 0.000 0.945 188 Q CB 0.063 28.668 28.738 -0.222 0.000 1.012 188 Q HN 0.448 nan 8.270 nan 0.000 0.515 189 K N 0.682 121.043 120.400 -0.065 0.000 2.218 189 K HA -0.119 4.201 4.320 0.000 0.000 0.205 189 K C 1.810 178.274 176.600 -0.225 0.000 1.046 189 K CA 0.869 57.137 56.287 -0.032 0.000 0.933 189 K CB 0.030 32.568 32.500 0.064 0.000 0.728 189 K HN 0.214 nan 8.250 nan 0.000 0.454 190 R N -0.696 119.502 120.500 -0.503 0.000 2.189 190 R HA -0.090 4.251 4.340 0.000 0.000 0.223 190 R C 1.647 177.374 176.300 -0.954 0.000 1.092 190 R CA 1.032 56.578 56.100 -0.923 0.000 0.989 190 R CB 0.063 29.390 30.300 -1.622 0.000 0.876 190 R HN 0.398 nan 8.270 nan 0.000 0.457 191 W N -0.537 120.678 121.300 -0.141 0.000 3.063 191 W HA 0.212 4.872 4.660 0.000 0.000 0.246 191 W C 1.024 177.437 176.519 -0.178 0.000 1.145 191 W CA -0.585 56.675 57.345 -0.142 0.000 1.510 191 W CB -0.389 28.981 29.460 -0.150 0.000 0.904 191 W HN 0.003 nan 8.180 nan 0.000 0.679 192 N N 1.438 120.099 118.700 -0.065 0.000 2.585 192 N HA -0.108 4.632 4.740 0.000 0.000 0.188 192 N C 0.874 176.353 175.510 -0.050 0.000 1.102 192 N CA 0.853 53.780 53.050 -0.206 0.000 0.920 192 N CB -0.471 37.647 38.487 -0.615 0.000 0.963 192 N HN 0.197 nan 8.380 nan 0.000 0.447 193 N N -0.212 118.468 118.700 -0.034 0.000 2.299 193 N HA 0.061 4.801 4.740 0.000 0.000 0.187 193 N C 1.057 176.567 175.510 -0.000 0.000 1.099 193 N CA 0.070 53.119 53.050 -0.001 0.000 0.867 193 N CB 0.489 38.965 38.487 -0.018 0.000 0.974 193 N HN 0.145 nan 8.380 nan 0.000 0.477 194 G N -0.385 108.417 108.800 0.003 0.000 2.508 194 G HA2 0.203 4.163 3.960 0.000 0.000 0.278 194 G HA3 0.203 4.163 3.960 0.000 0.000 0.278 194 G C 0.501 175.430 174.900 0.048 0.000 1.389 194 G CA -0.194 44.921 45.100 0.025 0.000 1.050 194 G HN 0.082 nan 8.290 nan 0.000 0.522 195 S N -0.925 114.808 115.700 0.055 0.000 2.559 195 S HA 0.111 4.581 4.470 0.000 0.000 0.226 195 S C 0.176 174.823 174.600 0.079 0.000 1.000 195 S CA -0.183 58.056 58.200 0.066 0.000 0.948 195 S CB 0.248 63.479 63.200 0.052 0.000 0.870 195 S HN 0.595 nan 8.310 nan 0.000 0.497 196 D N 2.309 122.759 120.400 0.083 0.000 2.494 196 D HA 0.133 4.773 4.640 0.000 0.000 0.217 196 D C 1.018 177.380 176.300 0.104 0.000 1.153 196 D CA -0.138 53.913 54.000 0.085 0.000 0.954 196 D CB 0.419 41.267 40.800 0.080 0.000 1.034 196 D HN -0.030 nan 8.370 nan 0.000 0.518 197 E N 1.231 121.504 120.200 0.120 0.000 2.273 197 E HA -0.184 4.166 4.350 0.000 0.000 0.198 197 E C 1.652 178.356 176.600 0.174 0.000 1.002 197 E CA 0.849 57.350 56.400 0.168 0.000 0.828 197 E CB -0.030 29.772 29.700 0.169 0.000 0.747 197 E HN 0.587 nan 8.360 nan 0.000 0.491 198 S N -0.056 115.725 115.700 0.135 0.000 2.489 198 S HA 0.003 4.473 4.470 0.000 0.000 0.228 198 S C 1.661 176.334 174.600 0.122 0.000 0.995 198 S CA 0.476 58.780 58.200 0.173 0.000 0.934 198 S CB 0.120 63.389 63.200 0.116 0.000 0.771 198 S HN 0.143 nan 8.310 nan 0.000 0.522 199 K N 0.648 121.073 120.400 0.042 0.000 2.334 199 K HA 0.220 4.540 4.320 0.000 0.000 0.195 199 K C 0.230 176.750 176.600 -0.133 0.000 1.045 199 K CA 0.075 56.297 56.287 -0.109 0.000 1.004 199 K CB 0.194 32.664 32.500 -0.050 0.000 0.837 199 K HN 0.306 nan 8.250 nan 0.000 0.510 200 K N 1.398 121.798 120.400 0.001 0.000 2.380 200 K HA 0.062 4.382 4.320 0.000 0.000 0.267 200 K C -0.548 175.967 176.600 -0.142 0.000 0.990 200 K CA -0.079 56.148 56.287 -0.099 0.000 0.946 200 K CB 0.449 32.851 32.500 -0.163 0.000 0.937 200 K HN -0.143 nan 8.250 nan 0.000 0.491 201 L N 4.048 125.091 121.223 -0.299 0.000 2.388 201 L HA 0.286 4.626 4.340 0.000 0.000 0.267 201 L C -1.552 175.117 176.870 -0.335 0.000 0.995 201 L CA -0.398 54.309 54.840 -0.222 0.000 0.864 201 L CB 0.356 42.286 42.059 -0.215 0.000 1.216 201 L HN 0.438 nan 8.230 nan 0.000 0.430 202 Y N 2.880 123.054 120.300 -0.210 0.000 2.397 202 Y HA 0.345 4.895 4.550 0.000 0.000 0.335 202 Y C 0.631 176.389 175.900 -0.238 0.000 1.213 202 Y CA 0.130 58.042 58.100 -0.313 0.000 1.391 202 Y CB 0.811 38.777 38.460 -0.823 0.000 1.293 202 Y HN 0.479 nan 8.280 nan 0.000 0.557 203 C N 3.139 122.470 119.300 0.052 0.000 2.345 203 C HA 0.661 5.121 4.460 0.000 0.000 0.323 203 C C -0.477 174.543 174.990 0.050 0.000 1.276 203 C CA -1.060 57.997 59.018 0.065 0.000 1.543 203 C CB 0.290 28.135 27.740 0.174 0.000 2.211 203 C HN 0.532 nan 8.230 nan 0.000 0.493 204 V N 3.975 123.899 119.914 0.017 0.000 2.444 204 V HA 0.340 4.460 4.120 0.000 0.000 0.294 204 V C -0.964 175.146 176.094 0.025 0.000 1.022 204 V CA -0.597 61.719 62.300 0.026 0.000 0.850 204 V CB 1.294 33.115 31.823 -0.003 0.000 0.992 204 V HN 0.790 nan 8.190 nan 0.000 0.426 205 Y N 5.009 125.275 120.300 -0.055 0.000 2.334 205 Y HA 0.656 5.206 4.550 0.000 0.000 0.336 205 Y C -0.396 175.477 175.900 -0.045 0.000 0.960 205 Y CA -0.710 57.350 58.100 -0.066 0.000 1.164 205 Y CB 1.720 40.157 38.460 -0.039 0.000 1.155 205 Y HN 0.415 nan 8.280 nan 0.000 0.478 206 V N 6.460 126.050 119.914 -0.541 0.000 2.333 206 V HA 0.546 4.666 4.120 0.000 0.000 0.274 206 V C 0.141 175.948 176.094 -0.478 0.000 1.028 206 V CA -0.657 61.437 62.300 -0.344 0.000 0.851 206 V CB 0.670 32.429 31.823 -0.106 0.000 1.000 206 V HN 0.934 nan 8.190 nan 0.000 0.456 207 A N 5.577 128.253 122.820 -0.239 0.000 2.506 207 A HA 0.623 4.944 4.320 0.000 0.000 0.320 207 A C -0.228 177.333 177.584 -0.039 0.000 1.424 207 A CA -0.286 51.697 52.037 -0.090 0.000 1.044 207 A CB 0.122 19.195 19.000 0.122 0.000 1.140 207 A HN 0.656 nan 8.150 nan 0.000 0.538 208 V N 2.765 122.649 119.914 -0.049 0.000 2.350 208 V HA 0.577 4.697 4.120 0.000 0.000 0.276 208 V C 1.334 177.437 176.094 0.015 0.000 1.028 208 V CA 0.770 63.063 62.300 -0.010 0.000 0.860 208 V CB 0.466 32.281 31.823 -0.014 0.000 0.990 208 V HN 1.614 nan 8.190 nan 0.000 0.453 209 G N 3.951 112.769 108.800 0.029 0.000 2.179 209 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 209 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 209 G C 0.268 175.191 174.900 0.038 0.000 0.977 209 G CA 0.327 45.450 45.100 0.038 0.000 0.641 209 G HN 0.635 nan 8.290 nan 0.000 0.533 210 Q N 0.499 120.323 119.800 0.041 0.000 2.492 210 Q HA 0.425 4.765 4.340 0.000 0.000 0.238 210 Q C 0.833 176.859 176.000 0.044 0.000 1.045 210 Q CA 0.413 56.245 55.803 0.049 0.000 0.934 210 Q CB 0.459 29.239 28.738 0.071 0.000 1.276 210 Q HN 0.665 nan 8.270 nan 0.000 0.521 211 K N 0.327 120.752 120.400 0.042 0.000 2.118 211 K HA 0.226 4.546 4.320 0.000 0.000 0.264 211 K C 0.331 176.953 176.600 0.037 0.000 1.000 211 K CA -0.536 55.772 56.287 0.035 0.000 0.929 211 K CB 1.117 33.635 32.500 0.030 0.000 1.021 211 K HN 0.424 nan 8.250 nan 0.000 0.463 212 R N 0.599 121.118 120.500 0.031 0.000 2.081 212 R HA -0.150 4.190 4.340 0.000 0.000 0.235 212 R C 2.363 178.678 176.300 0.025 0.000 1.131 212 R CA 2.157 58.275 56.100 0.029 0.000 0.960 212 R CB -0.347 29.967 30.300 0.023 0.000 0.856 212 R HN 0.943 nan 8.270 nan 0.000 0.436 213 S N -0.300 115.413 115.700 0.022 0.000 2.399 213 S HA -0.123 4.347 4.470 0.000 0.000 0.231 213 S C 1.930 176.542 174.600 0.019 0.000 1.022 213 S CA 1.655 59.865 58.200 0.017 0.000 0.983 213 S CB -0.430 62.780 63.200 0.016 0.000 0.803 213 S HN 0.183 nan 8.310 nan 0.000 0.480 214 T N 2.291 116.861 114.554 0.027 0.000 2.746 214 T HA -0.012 4.338 4.350 0.000 0.000 0.267 214 T C 1.869 176.587 174.700 0.031 0.000 1.039 214 T CA 1.465 63.584 62.100 0.032 0.000 1.142 214 T CB -0.515 68.379 68.868 0.043 0.000 0.866 214 T HN 0.332 nan 8.240 nan 0.000 0.444 215 V N 1.674 121.614 119.914 0.043 0.000 2.427 215 V HA -0.107 4.013 4.120 0.000 0.000 0.248 215 V C 2.866 178.965 176.094 0.008 0.000 1.051 215 V CA 1.455 63.782 62.300 0.045 0.000 1.048 215 V CB -1.227 30.639 31.823 0.072 0.000 0.666 215 V HN 0.498 nan 8.190 nan 0.000 0.456 216 A N 0.009 122.833 122.820 0.008 0.000 1.908 216 A HA -0.305 4.015 4.320 0.000 0.000 0.218 216 A C 2.206 179.780 177.584 -0.018 0.000 1.181 216 A CA 2.296 54.331 52.037 -0.004 0.000 0.627 216 A CB -0.489 18.512 19.000 0.001 0.000 0.818 216 A HN 0.544 nan 8.150 nan 0.000 0.445 217 Q N -0.630 119.161 119.800 -0.014 0.000 2.187 217 Q HA 0.016 4.356 4.340 0.000 0.000 0.199 217 Q C 1.799 177.773 176.000 -0.043 0.000 0.957 217 Q CA 1.393 57.184 55.803 -0.020 0.000 0.857 217 Q CB -0.482 28.254 28.738 -0.003 0.000 0.929 217 Q HN 0.564 nan 8.270 nan 0.000 0.453 218 L N -0.740 120.449 121.223 -0.057 0.000 2.017 218 L HA -0.116 4.224 4.340 0.000 0.000 0.208 218 L C 2.027 178.819 176.870 -0.129 0.000 1.073 218 L CA 1.315 56.085 54.840 -0.117 0.000 0.745 218 L CB -0.497 41.442 42.059 -0.201 0.000 0.894 218 L HN 0.123 nan 8.230 nan 0.000 0.432 219 V N -0.136 119.719 119.914 -0.098 0.000 2.287 219 V HA -0.396 3.724 4.120 0.000 0.000 0.248 219 V C 2.576 178.624 176.094 -0.078 0.000 1.053 219 V CA 2.295 64.543 62.300 -0.086 0.000 1.027 219 V CB -0.691 31.101 31.823 -0.051 0.000 0.646 219 V HN 0.680 nan 8.190 nan 0.000 0.447 220 Q N -0.590 119.172 119.800 -0.063 0.000 2.112 220 Q HA -0.240 4.101 4.340 0.000 0.000 0.206 220 Q C 2.189 178.151 176.000 -0.065 0.000 0.987 220 Q CA 2.473 58.242 55.803 -0.056 0.000 0.858 220 Q CB -0.239 28.471 28.738 -0.045 0.000 0.905 220 Q HN 0.692 nan 8.270 nan 0.000 0.420 221 T N 1.270 115.772 114.554 -0.087 0.000 2.674 221 T HA -0.147 4.203 4.350 0.000 0.000 0.265 221 T C 1.791 176.448 174.700 -0.072 0.000 1.039 221 T CA 1.479 63.510 62.100 -0.116 0.000 1.150 221 T CB -0.292 68.465 68.868 -0.185 0.000 0.864 221 T HN 0.258 nan 8.240 nan 0.000 0.427 222 L N 0.732 121.888 121.223 -0.111 0.000 2.012 222 L HA -0.157 4.183 4.340 0.000 0.000 0.210 222 L C 2.776 179.597 176.870 -0.081 0.000 1.073 222 L CA 1.553 56.325 54.840 -0.113 0.000 0.748 222 L CB -0.675 41.292 42.059 -0.154 0.000 0.891 222 L HN 0.357 nan 8.230 nan 0.000 0.431 223 E N -0.178 119.977 120.200 -0.075 0.000 2.058 223 E HA -0.299 4.051 4.350 0.000 0.000 0.194 223 E C 2.261 178.831 176.600 -0.051 0.000 0.997 223 E CA 1.476 57.836 56.400 -0.067 0.000 0.801 223 E CB -0.153 29.512 29.700 -0.059 0.000 0.746 223 E HN 0.564 nan 8.360 nan 0.000 0.450 224 Q N -0.375 119.406 119.800 -0.031 0.000 2.124 224 Q HA -0.150 4.191 4.340 0.000 0.000 0.202 224 Q C 1.419 177.345 176.000 -0.122 0.000 0.977 224 Q CA 1.187 56.949 55.803 -0.068 0.000 0.850 224 Q CB -0.017 28.676 28.738 -0.074 0.000 0.901 224 Q HN 0.400 nan 8.270 nan 0.000 0.429 225 H N -0.490 118.510 119.070 -0.117 0.000 2.539 225 H HA 0.058 4.614 4.556 0.000 0.000 0.269 225 H C -0.452 174.826 175.328 -0.084 0.000 0.980 225 H CA 0.576 56.571 56.048 -0.089 0.000 1.152 225 H CB 0.304 30.020 29.762 -0.077 0.000 1.407 225 H HN 0.191 nan 8.280 nan 0.000 0.564 226 D N -0.802 119.588 120.400 -0.017 0.000 2.746 226 D HA -0.199 4.441 4.640 0.000 0.000 0.236 226 D C 0.766 176.973 176.300 -0.155 0.000 1.129 226 D CA 0.729 54.688 54.000 -0.068 0.000 0.691 226 D CB -1.099 39.679 40.800 -0.037 0.000 1.077 226 D HN 0.462 nan 8.370 nan 0.000 0.432 227 A N -0.301 122.364 122.820 -0.258 0.000 2.288 227 A HA 0.197 4.517 4.320 0.000 0.000 0.216 227 A C 2.026 179.155 177.584 -0.758 0.000 1.199 227 A CA 0.269 51.905 52.037 -0.668 0.000 0.891 227 A CB 0.021 18.807 19.000 -0.356 0.000 0.923 227 A HN 0.318 nan 8.150 nan 0.000 0.500 228 M N 1.250 120.628 119.600 -0.370 0.000 2.267 228 M HA -0.173 4.307 4.480 0.000 0.000 0.263 228 M C 2.000 178.168 176.300 -0.220 0.000 1.063 228 M CA 1.880 57.033 55.300 -0.244 0.000 1.090 228 M CB -0.887 31.634 32.600 -0.133 0.000 1.392 228 M HN 0.701 nan 8.290 nan 0.000 0.422 229 K N 0.119 120.374 120.400 -0.243 0.000 2.280 229 K HA -0.174 4.146 4.320 0.000 0.000 0.202 229 K C 0.954 177.579 176.600 0.043 0.000 1.047 229 K CA 1.579 57.820 56.287 -0.077 0.000 0.942 229 K CB -0.613 31.875 32.500 -0.020 0.000 0.739 229 K HN 0.494 nan 8.250 nan 0.000 0.457 230 Y N -0.704 119.622 120.300 0.045 0.000 2.660 230 Y HA 0.519 5.069 4.550 0.000 0.000 0.254 230 Y C -0.448 175.484 175.900 0.053 0.000 1.176 230 Y CA -1.317 56.818 58.100 0.059 0.000 1.195 230 Y CB 0.142 38.556 38.460 -0.077 0.000 1.190 230 Y HN -0.130 nan 8.280 nan 0.000 0.535 231 S N 1.005 116.743 115.700 0.063 0.000 2.566 231 S HA 0.754 5.224 4.470 0.000 0.000 0.298 231 S C -0.844 173.796 174.600 0.066 0.000 1.083 231 S CA -0.647 57.593 58.200 0.067 0.000 0.978 231 S CB 1.987 65.167 63.200 -0.032 0.000 1.073 231 S HN 0.230 nan 8.310 nan 0.000 0.491 232 I N 2.343 122.962 120.570 0.082 0.000 2.466 232 I HA 0.382 4.552 4.170 0.000 0.000 0.289 232 I C -1.120 175.051 176.117 0.090 0.000 1.026 232 I CA -0.595 60.755 61.300 0.083 0.000 1.078 232 I CB 1.484 39.549 38.000 0.108 0.000 1.249 232 I HN 0.385 nan 8.210 nan 0.000 0.429 233 I N 7.097 127.716 120.570 0.081 0.000 2.321 233 I HA 0.325 4.495 4.170 0.000 0.000 0.291 233 I C -0.116 176.054 176.117 0.088 0.000 0.998 233 I CA -0.703 60.669 61.300 0.119 0.000 1.227 233 I CB 1.375 39.437 38.000 0.103 0.000 1.368 233 I HN 0.131 nan 8.210 nan 0.000 0.466 234 V N 6.114 126.076 119.914 0.081 0.000 2.334 234 V HA 0.623 4.743 4.120 0.000 0.000 0.281 234 V C 0.400 176.514 176.094 0.033 0.000 1.016 234 V CA -0.568 61.757 62.300 0.042 0.000 0.832 234 V CB 1.426 33.265 31.823 0.026 0.000 0.999 234 V HN 0.860 nan 8.190 nan 0.000 0.439 235 A N 4.443 127.282 122.820 0.032 0.000 2.291 235 A HA 0.862 5.182 4.320 0.000 0.000 0.311 235 A C 0.098 177.690 177.584 0.013 0.000 1.224 235 A CA -0.334 51.724 52.037 0.034 0.000 0.821 235 A CB 1.188 20.218 19.000 0.050 0.000 1.172 235 A HN 1.208 nan 8.150 nan 0.000 0.494 236 A N 3.283 126.107 122.820 0.007 0.000 2.664 236 A HA 0.611 4.931 4.320 0.000 0.000 0.338 236 A C 0.588 178.183 177.584 0.018 0.000 1.280 236 A CA 0.089 52.128 52.037 0.004 0.000 0.809 236 A CB -0.437 18.558 19.000 -0.007 0.000 1.114 236 A HN 1.219 nan 8.150 nan 0.000 0.479 237 T N -1.317 113.251 114.554 0.023 0.000 2.729 237 T HA 0.506 4.856 4.350 0.000 0.000 0.298 237 T C 1.520 176.238 174.700 0.031 0.000 1.013 237 T CA 0.131 62.250 62.100 0.031 0.000 0.957 237 T CB 0.849 69.736 68.868 0.032 0.000 1.130 237 T HN 1.006 nan 8.240 nan 0.000 0.526 238 A N 0.361 123.200 122.820 0.033 0.000 2.070 238 A HA 0.022 4.342 4.320 0.000 0.000 0.220 238 A C 2.434 180.037 177.584 0.031 0.000 1.159 238 A CA 1.698 53.755 52.037 0.033 0.000 0.656 238 A CB -1.168 17.851 19.000 0.032 0.000 0.800 238 A HN 1.075 nan 8.150 nan 0.000 0.453 239 S N -0.750 114.967 115.700 0.028 0.000 2.540 239 S HA 0.139 4.609 4.470 0.000 0.000 0.218 239 S C 0.243 174.860 174.600 0.029 0.000 0.977 239 S CA -0.402 57.814 58.200 0.027 0.000 0.918 239 S CB -0.068 63.146 63.200 0.023 0.000 0.806 239 S HN 0.551 nan 8.310 nan 0.000 0.496 240 E N 1.839 122.057 120.200 0.030 0.000 2.301 240 E HA 0.532 4.882 4.350 0.000 0.000 0.275 240 E C 0.097 176.722 176.600 0.042 0.000 1.030 240 E CA -0.354 56.064 56.400 0.030 0.000 0.852 240 E CB 1.346 31.056 29.700 0.017 0.000 1.060 240 E HN 0.488 nan 8.360 nan 0.000 0.401 241 A N 2.146 124.998 122.820 0.054 0.000 2.587 241 A HA 0.071 4.391 4.320 0.000 0.000 0.233 241 A C 1.356 178.996 177.584 0.092 0.000 1.049 241 A CA 0.797 52.883 52.037 0.082 0.000 0.754 241 A CB 0.199 19.277 19.000 0.130 0.000 0.977 241 A HN 0.838 nan 8.150 nan 0.000 0.509 242 A N 3.564 126.446 122.820 0.103 0.000 1.917 242 A HA -0.067 4.253 4.320 0.000 0.000 0.219 242 A C -0.078 177.621 177.584 0.192 0.000 1.182 242 A CA 2.086 54.197 52.037 0.123 0.000 0.633 242 A CB -1.618 17.438 19.000 0.092 0.000 0.819 242 A HN 0.657 nan 8.150 nan 0.000 0.448 243 P HA -0.138 nan 4.420 nan 0.000 0.216 243 P C 1.365 178.808 177.300 0.238 0.000 1.150 243 P CA 0.929 64.244 63.100 0.357 0.000 0.837 243 P CB -0.152 31.854 31.700 0.510 0.000 0.786 244 L N -1.075 120.155 121.223 0.013 0.000 2.109 244 L HA -0.163 4.177 4.340 0.000 0.000 0.207 244 L C 2.616 179.481 176.870 -0.007 0.000 1.086 244 L CA 1.404 56.171 54.840 -0.122 0.000 0.760 244 L CB -1.038 40.903 42.059 -0.197 0.000 0.910 244 L HN 0.002 nan 8.230 nan 0.000 0.437 245 Q N -0.769 119.070 119.800 0.065 0.000 2.084 245 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 245 Q C 2.161 178.241 176.000 0.132 0.000 0.978 245 Q CA 1.943 57.794 55.803 0.081 0.000 0.844 245 Q CB -0.423 28.372 28.738 0.096 0.000 0.898 245 Q HN 0.521 nan 8.270 nan 0.000 0.426 246 Y N 1.418 121.783 120.300 0.108 0.000 2.128 246 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 246 Y C 1.776 177.812 175.900 0.226 0.000 1.154 246 Y CA 1.442 59.651 58.100 0.183 0.000 1.149 246 Y CB -0.412 38.203 38.460 0.259 0.000 0.976 246 Y HN -0.021 nan 8.280 nan 0.000 0.505 247 L N 0.184 121.248 121.223 -0.264 0.000 2.141 247 L HA -0.123 4.218 4.340 0.000 0.000 0.209 247 L C 2.874 179.698 176.870 -0.076 0.000 1.094 247 L CA 0.912 55.584 54.840 -0.280 0.000 0.763 247 L CB -0.993 40.976 42.059 -0.150 0.000 0.908 247 L HN 0.410 nan 8.230 nan 0.000 0.437 248 A N 0.793 123.569 122.820 -0.074 0.000 1.884 248 A HA -0.199 4.122 4.320 0.000 0.000 0.219 248 A C -0.043 177.501 177.584 -0.066 0.000 1.197 248 A CA 2.117 54.121 52.037 -0.055 0.000 0.637 248 A CB -1.921 17.055 19.000 -0.040 0.000 0.827 248 A HN 0.265 nan 8.150 nan 0.000 0.450 249 P HA -0.153 nan 4.420 nan 0.000 0.215 249 P C 1.083 178.221 177.300 -0.270 0.000 1.157 249 P CA 1.309 64.247 63.100 -0.271 0.000 0.874 249 P CB -0.237 31.040 31.700 -0.705 0.000 0.790 250 F N -1.321 118.535 119.950 -0.157 0.000 2.186 250 F HA -0.115 4.412 4.527 0.000 0.000 0.299 250 F C 2.516 178.283 175.800 -0.054 0.000 1.090 250 F CA 1.410 59.333 58.000 -0.129 0.000 1.307 250 F CB -1.793 37.083 39.000 -0.207 0.000 1.019 250 F HN -0.100 nan 8.300 nan 0.000 0.489 251 T N -0.269 114.355 114.554 0.117 0.000 2.737 251 T HA -0.141 4.210 4.350 0.000 0.000 0.265 251 T C 2.275 177.018 174.700 0.071 0.000 1.038 251 T CA 1.323 63.466 62.100 0.072 0.000 1.144 251 T CB -0.490 68.396 68.868 0.030 0.000 0.866 251 T HN 0.276 nan 8.240 nan 0.000 0.434 252 A N 1.209 124.069 122.820 0.066 0.000 1.902 252 A HA 0.142 4.462 4.320 0.000 0.000 0.217 252 A C 2.617 180.268 177.584 0.111 0.000 1.181 252 A CA 1.927 54.012 52.037 0.079 0.000 0.623 252 A CB -1.109 17.932 19.000 0.069 0.000 0.818 252 A HN 0.524 nan 8.150 nan 0.000 0.443 253 A N -0.312 122.591 122.820 0.139 0.000 1.892 253 A HA -0.139 4.181 4.320 0.000 0.000 0.218 253 A C 2.458 180.124 177.584 0.136 0.000 1.188 253 A CA 2.310 54.438 52.037 0.152 0.000 0.631 253 A CB -0.953 18.131 19.000 0.140 0.000 0.822 253 A HN 0.480 nan 8.150 nan 0.000 0.447 254 S N -0.229 115.546 115.700 0.124 0.000 2.368 254 S HA -0.089 4.381 4.470 0.000 0.000 0.224 254 S C 1.795 176.480 174.600 0.142 0.000 1.029 254 S CA 1.338 59.609 58.200 0.118 0.000 0.988 254 S CB -0.522 62.735 63.200 0.094 0.000 0.838 254 S HN 0.535 nan 8.310 nan 0.000 0.462 255 I N 1.709 122.361 120.570 0.137 0.000 2.151 255 I HA -0.219 3.951 4.170 0.000 0.000 0.243 255 I C 2.710 179.014 176.117 0.311 0.000 1.080 255 I CA 1.350 62.752 61.300 0.171 0.000 1.339 255 I CB -0.920 37.162 38.000 0.136 0.000 1.039 255 I HN 0.388 nan 8.210 nan 0.000 0.409 256 G N 0.057 109.021 108.800 0.273 0.000 2.418 256 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 256 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 256 G C 1.515 176.634 174.900 0.365 0.000 1.158 256 G CA 0.595 45.894 45.100 0.332 0.000 0.771 256 G HN 0.416 nan 8.290 nan 0.000 0.545 257 E N -0.819 119.519 120.200 0.230 0.000 2.265 257 E HA -0.127 4.223 4.350 0.000 0.000 0.196 257 E C 1.881 178.548 176.600 0.112 0.000 0.996 257 E CA 0.439 56.928 56.400 0.148 0.000 0.832 257 E CB -0.188 29.574 29.700 0.102 0.000 0.756 257 E HN 0.693 nan 8.360 nan 0.000 0.491 258 W N 0.354 121.625 121.300 -0.049 0.000 2.338 258 W HA -0.230 4.430 4.660 0.000 0.000 0.304 258 W C 1.290 177.634 176.519 -0.290 0.000 1.212 258 W CA 1.503 58.712 57.345 -0.225 0.000 1.264 258 W CB -0.254 28.968 29.460 -0.396 0.000 1.142 258 W HN -0.005 nan 8.180 nan 0.000 0.512 259 F N 0.258 120.268 119.950 0.101 0.000 2.084 259 F HA -0.122 4.406 4.527 0.000 0.000 0.296 259 F C 2.790 178.428 175.800 -0.269 0.000 1.111 259 F CA 2.199 60.128 58.000 -0.118 0.000 1.224 259 F CB -1.391 37.643 39.000 0.055 0.000 0.991 259 F HN -0.238 nan 8.300 nan 0.000 0.471 260 R N 0.693 121.214 120.500 0.036 0.000 2.096 260 R HA -0.199 4.141 4.340 0.000 0.000 0.240 260 R C 1.420 177.625 176.300 -0.159 0.000 1.139 260 R CA 2.225 58.290 56.100 -0.058 0.000 0.952 260 R CB -0.526 29.781 30.300 0.011 0.000 0.854 260 R HN 0.189 nan 8.270 nan 0.000 0.436 261 D N -0.090 120.186 120.400 -0.207 0.000 2.348 261 D HA -0.054 4.586 4.640 0.000 0.000 0.216 261 D C 0.239 176.332 176.300 -0.345 0.000 0.970 261 D CA 0.782 54.639 54.000 -0.238 0.000 0.889 261 D CB -0.023 40.652 40.800 -0.209 0.000 0.912 261 D HN 0.247 nan 8.370 nan 0.000 0.524 262 N N -0.331 118.072 118.700 -0.496 0.000 2.416 262 N HA 0.206 4.946 4.740 0.000 0.000 0.267 262 N C 0.670 175.949 175.510 -0.384 0.000 1.294 262 N CA 0.136 52.856 53.050 -0.551 0.000 0.891 262 N CB 1.482 39.342 38.487 -1.046 0.000 1.238 262 N HN 0.074 nan 8.380 nan 0.000 0.508 263 G N 1.285 109.914 108.800 -0.284 0.000 2.153 263 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 263 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 263 G C 0.168 174.894 174.900 -0.290 0.000 0.994 263 G CA 0.568 45.532 45.100 -0.227 0.000 0.698 263 G HN 0.360 nan 8.290 nan 0.000 0.521 264 K N -0.770 119.424 120.400 -0.343 0.000 2.246 264 K HA 0.736 5.057 4.320 0.000 0.000 0.239 264 K C -0.719 175.551 176.600 -0.549 0.000 1.089 264 K CA -1.057 55.043 56.287 -0.312 0.000 0.892 264 K CB 1.225 33.765 32.500 0.067 0.000 1.334 264 K HN 0.253 nan 8.250 nan 0.000 0.507 265 H N -0.431 118.747 119.070 0.180 0.000 2.924 265 H HA 0.435 4.991 4.556 0.000 0.000 0.333 265 H C -1.204 174.173 175.328 0.082 0.000 0.979 265 H CA -0.691 55.408 56.048 0.085 0.000 1.326 265 H CB 1.834 31.590 29.762 -0.010 0.000 1.600 265 H HN 0.717 nan 8.280 nan 0.000 0.520 266 A N 3.300 126.198 122.820 0.130 0.000 2.340 266 A HA 0.568 4.888 4.320 0.000 0.000 0.331 266 A C -0.851 176.731 177.584 -0.003 0.000 1.140 266 A CA -0.699 51.341 52.037 0.005 0.000 0.801 266 A CB 1.438 20.445 19.000 0.011 0.000 1.234 266 A HN 0.497 nan 8.150 nan 0.000 0.469 267 L N 2.338 123.534 121.223 -0.045 0.000 2.322 267 L HA 0.779 5.119 4.340 0.000 0.000 0.281 267 L C -0.922 175.889 176.870 -0.097 0.000 1.014 267 L CA -0.415 54.387 54.840 -0.064 0.000 0.815 267 L CB 1.267 43.291 42.059 -0.058 0.000 1.247 267 L HN 0.663 nan 8.230 nan 0.000 0.421 268 I N 5.196 125.659 120.570 -0.177 0.000 2.436 268 I HA 0.538 4.708 4.170 0.000 0.000 0.289 268 I C -1.246 174.575 176.117 -0.494 0.000 1.010 268 I CA -0.653 60.443 61.300 -0.340 0.000 1.098 268 I CB 1.761 39.501 38.000 -0.434 0.000 1.266 268 I HN 0.395 nan 8.210 nan 0.000 0.434 269 V N 8.084 127.735 119.914 -0.438 0.000 2.370 269 V HA 0.315 4.435 4.120 0.000 0.000 0.283 269 V C -1.115 174.646 176.094 -0.556 0.000 1.023 269 V CA -0.421 61.646 62.300 -0.389 0.000 0.857 269 V CB 1.168 32.925 31.823 -0.110 0.000 0.985 269 V HN 0.484 nan 8.190 nan 0.000 0.443 270 Y N 2.326 122.486 120.300 -0.234 0.000 2.721 270 Y HA 0.454 5.004 4.550 0.000 0.000 0.328 270 Y C 0.185 175.926 175.900 -0.266 0.000 1.003 270 Y CA -1.147 56.787 58.100 -0.277 0.000 1.275 270 Y CB 0.861 39.168 38.460 -0.256 0.000 1.097 270 Y HN 0.541 nan 8.280 nan 0.000 0.514 271 D N 3.440 123.708 120.400 -0.220 0.000 2.485 271 D HA 0.228 4.868 4.640 0.000 0.000 0.256 271 D C -1.125 175.105 176.300 -0.116 0.000 1.141 271 D CA -0.211 53.683 54.000 -0.176 0.000 0.942 271 D CB 0.119 40.769 40.800 -0.251 0.000 1.003 271 D HN 0.684 nan 8.370 nan 0.000 0.507 272 D N -0.081 120.284 120.400 -0.059 0.000 2.643 272 D HA 0.183 4.823 4.640 0.000 0.000 0.283 272 D C 0.503 176.773 176.300 -0.050 0.000 1.242 272 D CA -0.696 53.272 54.000 -0.054 0.000 0.863 272 D CB 0.722 41.495 40.800 -0.044 0.000 1.382 272 D HN 0.053 nan 8.370 nan 0.000 0.444 273 L N 0.120 121.286 121.223 -0.094 0.000 2.446 273 L HA 0.037 4.377 4.340 0.000 0.000 0.219 273 L C 1.753 178.637 176.870 0.023 0.000 1.116 273 L CA 0.383 55.146 54.840 -0.128 0.000 0.844 273 L CB -0.285 41.498 42.059 -0.460 0.000 0.970 273 L HN 0.402 nan 8.230 nan 0.000 0.457 274 S N 0.448 116.155 115.700 0.011 0.000 2.348 274 S HA -0.199 4.271 4.470 0.000 0.000 0.221 274 S C 1.917 176.586 174.600 0.114 0.000 1.033 274 S CA 1.410 59.651 58.200 0.067 0.000 1.010 274 S CB -0.094 63.128 63.200 0.037 0.000 0.891 274 S HN 0.361 nan 8.310 nan 0.000 0.442 275 K N 0.993 121.442 120.400 0.080 0.000 2.097 275 K HA -0.108 4.212 4.320 0.000 0.000 0.206 275 K C 2.488 179.160 176.600 0.121 0.000 1.049 275 K CA 1.025 57.367 56.287 0.091 0.000 0.933 275 K CB -0.164 32.371 32.500 0.057 0.000 0.717 275 K HN 0.343 nan 8.250 nan 0.000 0.442 276 Q N 0.530 120.399 119.800 0.115 0.000 2.084 276 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 276 Q C 2.043 178.176 176.000 0.222 0.000 0.978 276 Q CA 1.536 57.431 55.803 0.153 0.000 0.844 276 Q CB -0.080 28.720 28.738 0.102 0.000 0.898 276 Q HN 0.343 nan 8.270 nan 0.000 0.426 277 A N -0.058 122.900 122.820 0.230 0.000 1.972 277 A HA -0.122 4.198 4.320 0.000 0.000 0.219 277 A C 2.199 180.048 177.584 0.442 0.000 1.169 277 A CA 1.356 53.558 52.037 0.275 0.000 0.635 277 A CB -0.587 18.523 19.000 0.183 0.000 0.810 277 A HN 0.295 nan 8.150 nan 0.000 0.446 278 V N -0.243 119.864 119.914 0.321 0.000 2.295 278 V HA -0.251 3.869 4.120 0.000 0.000 0.246 278 V C 3.070 179.264 176.094 0.166 0.000 1.049 278 V CA 1.921 64.353 62.300 0.219 0.000 1.024 278 V CB -1.163 30.750 31.823 0.150 0.000 0.648 278 V HN 0.624 nan 8.190 nan 0.000 0.447 279 A N -0.963 121.968 122.820 0.185 0.000 1.883 279 A HA -0.303 4.017 4.320 0.000 0.000 0.217 279 A C 2.176 179.873 177.584 0.190 0.000 1.186 279 A CA 2.293 54.435 52.037 0.176 0.000 0.624 279 A CB -0.865 18.262 19.000 0.211 0.000 0.822 279 A HN 0.624 nan 8.150 nan 0.000 0.444 280 Y N 0.166 120.539 120.300 0.122 0.000 2.293 280 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 280 Y C 2.506 178.424 175.900 0.030 0.000 1.137 280 Y CA 1.850 59.976 58.100 0.045 0.000 1.202 280 Y CB -0.280 38.239 38.460 0.097 0.000 0.990 280 Y HN 0.333 nan 8.280 nan 0.000 0.537 281 R N 0.075 120.647 120.500 0.121 0.000 2.092 281 R HA -0.210 4.130 4.340 0.000 0.000 0.231 281 R C 2.399 178.632 176.300 -0.111 0.000 1.119 281 R CA 1.665 57.745 56.100 -0.033 0.000 0.970 281 R CB -0.293 29.925 30.300 -0.136 0.000 0.864 281 R HN 0.501 nan 8.270 nan 0.000 0.440 282 Q N 0.601 120.363 119.800 -0.062 0.000 2.002 282 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 282 Q C 2.189 178.124 176.000 -0.108 0.000 0.988 282 Q CA 2.095 57.858 55.803 -0.066 0.000 0.843 282 Q CB -0.165 28.562 28.738 -0.017 0.000 0.908 282 Q HN 0.412 nan 8.270 nan 0.000 0.420 283 L N 0.164 121.298 121.223 -0.148 0.000 1.990 283 L HA -0.251 4.089 4.340 0.000 0.000 0.213 283 L C 2.625 179.344 176.870 -0.252 0.000 1.072 283 L CA 1.612 56.328 54.840 -0.206 0.000 0.755 283 L CB -0.661 41.214 42.059 -0.308 0.000 0.889 283 L HN 0.194 nan 8.230 nan 0.000 0.432 284 S N 0.041 115.523 115.700 -0.362 0.000 2.368 284 S HA -0.092 4.378 4.470 0.000 0.000 0.224 284 S C 2.015 176.515 174.600 -0.167 0.000 1.029 284 S CA 1.159 59.177 58.200 -0.303 0.000 0.988 284 S CB -0.356 62.634 63.200 -0.350 0.000 0.838 284 S HN 0.272 nan 8.310 nan 0.000 0.462 285 L N 0.827 121.965 121.223 -0.141 0.000 2.083 285 L HA -0.065 4.275 4.340 0.000 0.000 0.209 285 L C 2.083 178.905 176.870 -0.080 0.000 1.083 285 L CA 1.039 55.820 54.840 -0.098 0.000 0.752 285 L CB -0.517 41.485 42.059 -0.095 0.000 0.899 285 L HN 0.275 nan 8.230 nan 0.000 0.433 286 L N -0.883 120.290 121.223 -0.084 0.000 2.313 286 L HA -0.105 4.235 4.340 0.000 0.000 0.214 286 L C 2.028 178.863 176.870 -0.059 0.000 1.119 286 L CA 0.524 55.327 54.840 -0.062 0.000 0.809 286 L CB -0.131 41.895 42.059 -0.053 0.000 0.933 286 L HN 0.235 nan 8.230 nan 0.000 0.449 287 L N -0.683 120.493 121.223 -0.078 0.000 2.599 287 L HA 0.077 4.417 4.340 0.000 0.000 0.230 287 L C 0.762 177.600 176.870 -0.053 0.000 1.141 287 L CA 0.137 54.938 54.840 -0.065 0.000 0.877 287 L CB -0.157 41.850 42.059 -0.086 0.000 1.009 287 L HN 0.216 nan 8.230 nan 0.000 0.447 288 R N 0.035 120.502 120.500 -0.055 0.000 3.770 288 R HA -0.158 4.182 4.340 0.000 0.000 0.305 288 R C -0.025 176.253 176.300 -0.038 0.000 1.184 288 R CA 0.367 56.442 56.100 -0.042 0.000 0.823 288 R CB -1.601 28.682 30.300 -0.029 0.000 1.285 288 R HN 0.403 nan 8.270 nan 0.000 0.499 289 R N 0.876 121.346 120.500 -0.049 0.000 2.738 289 R HA 0.160 4.500 4.340 0.000 0.000 0.268 289 R C -2.039 174.245 176.300 -0.026 0.000 1.062 289 R CA -1.457 54.623 56.100 -0.035 0.000 1.158 289 R CB 0.052 30.324 30.300 -0.046 0.000 1.046 289 R HN -0.121 nan 8.270 nan 0.000 0.493 290 P HA 0.097 nan 4.420 nan 0.000 0.271 290 P C -2.322 174.975 177.300 -0.005 0.000 1.216 290 P CA -0.954 62.142 63.100 -0.007 0.000 0.771 290 P CB 0.197 31.899 31.700 0.003 0.000 0.864 291 P HA 0.369 nan 4.420 nan 0.000 0.287 291 P C -0.153 177.135 177.300 -0.019 0.000 1.270 291 P CA -0.174 62.914 63.100 -0.020 0.000 0.844 291 P CB 1.885 33.560 31.700 -0.042 0.000 1.068 292 G N 1.299 110.087 108.800 -0.020 0.000 3.302 292 G HA2 0.354 4.314 3.960 0.000 0.000 0.170 292 G HA3 0.354 4.314 3.960 0.000 0.000 0.170 292 G C -0.594 174.248 174.900 -0.096 0.000 1.119 292 G CA -0.791 44.274 45.100 -0.059 0.000 0.826 292 G HN 0.582 nan 8.290 nan 0.000 0.646 293 R N 0.605 120.980 120.500 -0.209 0.000 2.585 293 R HA 0.150 4.490 4.340 0.000 0.000 0.275 293 R C 0.174 176.432 176.300 -0.069 0.000 1.018 293 R CA 1.041 57.014 56.100 -0.212 0.000 1.072 293 R CB -0.190 29.868 30.300 -0.403 0.000 0.953 293 R HN 0.691 nan 8.270 nan 0.000 0.419 294 E N 2.606 122.814 120.200 0.014 0.000 2.805 294 E HA -0.346 4.004 4.350 0.000 0.000 0.266 294 E C 0.288 176.832 176.600 -0.093 0.000 1.092 294 E CA 0.565 57.002 56.400 0.062 0.000 0.781 294 E CB -1.234 28.638 29.700 0.285 0.000 1.379 294 E HN 0.886 nan 8.360 nan 0.000 0.433 295 A N -2.440 120.325 122.820 -0.093 0.000 3.021 295 A HA -0.294 4.026 4.320 0.000 0.000 0.257 295 A C 0.072 177.549 177.584 -0.179 0.000 1.277 295 A CA 1.535 53.487 52.037 -0.141 0.000 1.012 295 A CB -2.108 16.793 19.000 -0.164 0.000 1.147 295 A HN 0.410 nan 8.150 nan 0.000 0.861 296 Y N 0.722 121.024 120.300 0.003 0.000 2.397 296 Y HA 0.427 4.977 4.550 0.000 0.000 0.335 296 Y C -1.252 174.681 175.900 0.055 0.000 1.213 296 Y CA -0.904 57.241 58.100 0.075 0.000 1.391 296 Y CB 0.336 38.919 38.460 0.205 0.000 1.293 296 Y HN 0.270 nan 8.280 nan 0.000 0.557 297 P HA 0.057 nan 4.420 nan 0.000 0.277 297 P C 0.461 177.915 177.300 0.258 0.000 1.240 297 P CA -0.180 63.040 63.100 0.199 0.000 0.798 297 P CB 1.049 32.861 31.700 0.186 0.000 0.979 298 G N 1.615 110.526 108.800 0.185 0.000 2.653 298 G HA2 -0.183 3.777 3.960 0.000 0.000 0.212 298 G HA3 -0.183 3.777 3.960 0.000 0.000 0.212 298 G C 0.516 175.564 174.900 0.248 0.000 1.138 298 G CA 0.356 45.568 45.100 0.187 0.000 0.782 298 G HN 0.645 nan 8.290 nan 0.000 0.535 299 D N -0.719 119.866 120.400 0.308 0.000 2.571 299 D HA 0.072 4.712 4.640 0.000 0.000 0.239 299 D C 1.392 177.879 176.300 0.312 0.000 1.267 299 D CA -0.490 53.723 54.000 0.355 0.000 0.823 299 D CB 0.021 41.053 40.800 0.387 0.000 1.056 299 D HN 0.041 nan 8.370 nan 0.000 0.494 300 V N -0.275 119.826 119.914 0.311 0.000 3.041 300 V HA 0.030 4.150 4.120 0.000 0.000 0.260 300 V C 1.501 177.605 176.094 0.017 0.000 1.105 300 V CA 0.802 63.183 62.300 0.136 0.000 1.125 300 V CB -0.713 31.237 31.823 0.211 0.000 0.730 300 V HN 0.231 nan 8.190 nan 0.000 0.479 301 F N -0.331 119.645 119.950 0.043 0.000 2.187 301 F HA -0.090 4.437 4.527 0.000 0.000 0.295 301 F C 2.114 177.973 175.800 0.099 0.000 1.091 301 F CA 1.928 59.938 58.000 0.017 0.000 1.308 301 F CB -0.386 38.638 39.000 0.041 0.000 1.030 301 F HN 0.327 nan 8.300 nan 0.000 0.487 302 Y N 0.919 121.324 120.300 0.175 0.000 2.181 302 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 302 Y C 2.141 178.026 175.900 -0.024 0.000 1.146 302 Y CA 1.582 59.740 58.100 0.097 0.000 1.164 302 Y CB -1.033 37.507 38.460 0.133 0.000 0.982 302 Y HN 0.227 nan 8.280 nan 0.000 0.515 303 L N -0.285 120.851 121.223 -0.145 0.000 1.990 303 L HA -0.314 4.026 4.340 0.000 0.000 0.213 303 L C 2.400 179.209 176.870 -0.102 0.000 1.072 303 L CA 2.492 57.187 54.840 -0.240 0.000 0.755 303 L CB -0.703 41.089 42.059 -0.445 0.000 0.889 303 L HN 0.335 nan 8.230 nan 0.000 0.432 304 H N -2.154 116.780 119.070 -0.226 0.000 2.448 304 H HA -0.059 4.497 4.556 0.000 0.000 0.292 304 H C 2.401 177.539 175.328 -0.317 0.000 1.035 304 H CA 0.831 56.687 56.048 -0.321 0.000 1.349 304 H CB 0.170 29.714 29.762 -0.364 0.000 1.425 304 H HN 0.540 nan 8.280 nan 0.000 0.539 305 S N 0.816 116.381 115.700 -0.224 0.000 2.357 305 S HA -0.151 4.319 4.470 0.000 0.000 0.221 305 S C 2.072 176.656 174.600 -0.028 0.000 1.031 305 S CA 0.529 58.616 58.200 -0.188 0.000 0.982 305 S CB -0.118 62.933 63.200 -0.249 0.000 0.853 305 S HN 0.279 nan 8.310 nan 0.000 0.458 306 R N 0.337 120.857 120.500 0.035 0.000 2.134 306 R HA -0.155 4.185 4.340 0.000 0.000 0.248 306 R C 2.414 178.751 176.300 0.063 0.000 1.143 306 R CA 1.909 58.038 56.100 0.049 0.000 0.957 306 R CB -0.703 29.536 30.300 -0.103 0.000 0.867 306 R HN 0.540 nan 8.270 nan 0.000 0.441 307 L N 0.523 121.766 121.223 0.034 0.000 2.056 307 L HA -0.086 4.254 4.340 0.000 0.000 0.207 307 L C 1.818 178.614 176.870 -0.124 0.000 1.078 307 L CA 1.679 56.455 54.840 -0.107 0.000 0.749 307 L CB -0.173 41.587 42.059 -0.498 0.000 0.901 307 L HN 0.169 nan 8.230 nan 0.000 0.433 308 L N -0.927 120.225 121.223 -0.118 0.000 2.477 308 L HA 0.073 4.413 4.340 0.000 0.000 0.220 308 L C 2.125 178.986 176.870 -0.016 0.000 1.106 308 L CA 0.116 54.908 54.840 -0.080 0.000 0.851 308 L CB -0.315 41.667 42.059 -0.127 0.000 0.994 308 L HN 0.220 nan 8.230 nan 0.000 0.462 309 E N 0.414 120.612 120.200 -0.003 0.000 2.482 309 E HA -0.093 4.257 4.350 0.000 0.000 0.196 309 E C 1.878 178.499 176.600 0.035 0.000 1.047 309 E CA 0.353 56.767 56.400 0.022 0.000 0.869 309 E CB 0.132 29.855 29.700 0.037 0.000 0.836 309 E HN 0.458 nan 8.360 nan 0.000 0.520 310 R N 0.742 121.266 120.500 0.040 0.000 2.235 310 R HA 0.054 4.394 4.340 0.000 0.000 0.213 310 R C 0.973 177.306 176.300 0.055 0.000 1.059 310 R CA 0.466 56.598 56.100 0.053 0.000 0.997 310 R CB 0.037 30.378 30.300 0.068 0.000 0.884 310 R HN -0.068 nan 8.270 nan 0.000 0.462 311 A N 1.151 124.002 122.820 0.052 0.000 2.409 311 A HA 0.617 4.937 4.320 0.000 0.000 0.262 311 A C -0.264 177.341 177.584 0.034 0.000 1.113 311 A CA 0.037 52.101 52.037 0.046 0.000 0.790 311 A CB 0.511 19.535 19.000 0.041 0.000 1.046 311 A HN 0.291 nan 8.150 nan 0.000 0.496 312 A N 2.091 124.931 122.820 0.033 0.000 2.599 312 A HA 0.640 4.960 4.320 0.000 0.000 0.294 312 A C -0.949 176.656 177.584 0.034 0.000 1.055 312 A CA -0.737 51.318 52.037 0.031 0.000 0.683 312 A CB 1.076 20.094 19.000 0.031 0.000 1.278 312 A HN 0.867 nan 8.150 nan 0.000 0.412 313 K N 2.243 122.664 120.400 0.035 0.000 2.347 313 K HA 0.622 4.942 4.320 0.000 0.000 0.262 313 K C -1.052 175.577 176.600 0.047 0.000 1.052 313 K CA -0.351 55.963 56.287 0.045 0.000 0.946 313 K CB -0.133 32.391 32.500 0.041 0.000 1.220 313 K HN 0.607 nan 8.250 nan 0.000 0.450 314 L N 3.175 124.421 121.223 0.040 0.000 2.439 314 L HA 0.197 4.537 4.340 0.000 0.000 0.269 314 L C 0.720 177.609 176.870 0.033 0.000 1.179 314 L CA -0.387 54.467 54.840 0.024 0.000 0.828 314 L CB 0.901 42.960 42.059 -0.001 0.000 1.106 314 L HN 0.836 nan 8.230 nan 0.000 0.467 315 S N 0.904 116.617 115.700 0.022 0.000 2.596 315 S HA 0.036 4.506 4.470 0.000 0.000 0.260 315 S C 0.834 175.445 174.600 0.017 0.000 1.336 315 S CA -0.588 57.625 58.200 0.022 0.000 0.993 315 S CB 0.893 64.100 63.200 0.011 0.000 0.923 315 S HN 0.652 nan 8.310 nan 0.000 0.567 316 E N 0.642 120.852 120.200 0.017 0.000 2.077 316 E HA -0.188 4.162 4.350 0.000 0.000 0.193 316 E C 2.003 178.603 176.600 -0.001 0.000 0.989 316 E CA 1.157 57.564 56.400 0.012 0.000 0.800 316 E CB -0.196 29.510 29.700 0.011 0.000 0.746 316 E HN 0.757 nan 8.360 nan 0.000 0.452 317 K N 1.205 121.604 120.400 -0.003 0.000 2.044 317 K HA -0.234 4.086 4.320 0.000 0.000 0.210 317 K C 1.756 178.346 176.600 -0.016 0.000 1.049 317 K CA 1.645 57.927 56.287 -0.009 0.000 0.927 317 K CB 0.016 32.511 32.500 -0.007 0.000 0.713 317 K HN -0.135 nan 8.250 nan 0.000 0.443 318 E N -1.359 118.831 120.200 -0.016 0.000 2.476 318 E HA 0.072 4.422 4.350 0.000 0.000 0.191 318 E C 0.430 177.004 176.600 -0.044 0.000 1.064 318 E CA 0.701 57.084 56.400 -0.028 0.000 0.866 318 E CB 0.507 30.194 29.700 -0.021 0.000 0.952 318 E HN 0.579 nan 8.360 nan 0.000 0.492 319 G N -1.206 107.572 108.800 -0.038 0.000 2.184 319 G HA2 -0.281 3.679 3.960 0.000 0.000 0.206 319 G HA3 -0.281 3.679 3.960 0.000 0.000 0.206 319 G C 0.717 175.588 174.900 -0.047 0.000 0.995 319 G CA 0.110 45.177 45.100 -0.055 0.000 0.651 319 G HN 0.272 nan 8.290 nan 0.000 0.511 320 S N -1.312 114.379 115.700 -0.015 0.000 3.146 320 S HA -0.172 4.298 4.470 0.000 0.000 0.285 320 S C 1.729 176.332 174.600 0.005 0.000 1.293 320 S CA 1.613 59.829 58.200 0.027 0.000 1.137 320 S CB -1.505 61.732 63.200 0.062 0.000 1.357 320 S HN 2.245 nan 8.310 nan 0.000 0.678 321 G N 1.325 110.071 108.800 -0.090 0.000 2.614 321 G HA2 0.452 4.412 3.960 0.000 0.000 0.239 321 G HA3 0.452 4.412 3.960 0.000 0.000 0.239 321 G C -0.016 174.862 174.900 -0.037 0.000 1.240 321 G CA 0.497 45.485 45.100 -0.187 0.000 0.842 321 G HN 1.246 nan 8.290 nan 0.000 0.584 322 S N -0.478 115.230 115.700 0.013 0.000 2.564 322 S HA 0.663 5.133 4.470 0.000 0.000 0.274 322 S C -1.280 173.383 174.600 0.105 0.000 1.124 322 S CA -0.888 57.391 58.200 0.132 0.000 0.869 322 S CB 2.060 65.407 63.200 0.245 0.000 1.105 322 S HN 1.101 nan 8.310 nan 0.000 0.472 323 L N 1.509 122.775 121.223 0.071 0.000 2.410 323 L HA 0.812 5.153 4.340 0.000 0.000 0.270 323 L C -0.982 175.904 176.870 0.026 0.000 0.983 323 L CA 0.203 55.077 54.840 0.057 0.000 0.822 323 L CB 2.138 44.236 42.059 0.064 0.000 1.285 323 L HN 0.930 nan 8.230 nan 0.000 0.409 324 T N 4.082 118.635 114.554 -0.002 0.000 2.841 324 T HA 0.867 5.217 4.350 0.000 0.000 0.283 324 T C -0.689 173.979 174.700 -0.053 0.000 1.000 324 T CA -0.328 61.756 62.100 -0.027 0.000 0.977 324 T CB 1.600 70.439 68.868 -0.049 0.000 0.979 324 T HN 0.823 nan 8.240 nan 0.000 0.446 325 A N 3.209 126.002 122.820 -0.046 0.000 2.331 325 A HA 0.761 5.081 4.320 0.000 0.000 0.320 325 A C -0.515 177.025 177.584 -0.074 0.000 1.138 325 A CA -0.738 51.252 52.037 -0.079 0.000 0.790 325 A CB 0.644 19.668 19.000 0.040 0.000 1.206 325 A HN 0.863 nan 8.150 nan 0.000 0.470 326 L N 4.659 125.805 121.223 -0.128 0.000 2.417 326 L HA 0.319 4.659 4.340 0.000 0.000 0.258 326 L C -2.236 174.592 176.870 -0.069 0.000 1.088 326 L CA -1.702 53.087 54.840 -0.085 0.000 0.975 326 L CB 0.951 42.964 42.059 -0.076 0.000 1.341 326 L HN 0.491 nan 8.230 nan 0.000 0.431 327 P HA 0.168 nan 4.420 nan 0.000 0.275 327 P C -0.446 176.826 177.300 -0.047 0.000 1.228 327 P CA -0.187 62.939 63.100 0.043 0.000 0.786 327 P CB 2.010 33.703 31.700 -0.012 0.000 0.927 328 V N 3.948 123.827 119.914 -0.059 0.000 2.547 328 V HA 0.439 4.560 4.120 0.000 0.000 0.299 328 V C 0.384 176.417 176.094 -0.101 0.000 1.040 328 V CA -0.603 61.650 62.300 -0.078 0.000 0.913 328 V CB 1.658 33.445 31.823 -0.060 0.000 0.992 328 V HN 0.427 nan 8.190 nan 0.000 0.449 329 I N 2.948 123.452 120.570 -0.110 0.000 2.533 329 I HA 0.417 4.587 4.170 0.000 0.000 0.290 329 I C -0.205 175.851 176.117 -0.102 0.000 1.056 329 I CA -0.471 60.766 61.300 -0.106 0.000 1.057 329 I CB 2.107 40.035 38.000 -0.121 0.000 1.240 329 I HN 0.825 nan 8.210 nan 0.000 0.423 330 E N 4.662 124.822 120.200 -0.067 0.000 2.174 330 E HA 0.453 4.803 4.350 0.000 0.000 0.282 330 E C -0.474 176.101 176.600 -0.042 0.000 0.992 330 E CA -0.399 55.963 56.400 -0.062 0.000 0.803 330 E CB 1.174 30.856 29.700 -0.031 0.000 1.090 330 E HN 0.687 nan 8.360 nan 0.000 0.396 331 T N 2.083 116.601 114.554 -0.060 0.000 2.881 331 T HA 0.334 4.684 4.350 0.000 0.000 0.278 331 T C -0.156 174.551 174.700 0.012 0.000 0.982 331 T CA -1.008 61.083 62.100 -0.015 0.000 0.989 331 T CB 1.355 70.212 68.868 -0.018 0.000 1.058 331 T HN 0.359 nan 8.240 nan 0.000 0.529 332 Q N 0.391 120.215 119.800 0.041 0.000 2.339 332 Q HA 0.484 4.824 4.340 0.000 0.000 0.268 332 Q C 0.841 176.876 176.000 0.058 0.000 1.027 332 Q CA -0.104 55.727 55.803 0.047 0.000 0.759 332 Q CB 1.142 29.913 28.738 0.055 0.000 1.244 332 Q HN 1.316 nan 8.270 nan 0.000 0.464 333 G N 1.638 110.473 108.800 0.057 0.000 2.225 333 G HA2 -0.255 3.705 3.960 0.000 0.000 0.267 333 G HA3 -0.255 3.705 3.960 0.000 0.000 0.267 333 G C 0.779 175.732 174.900 0.090 0.000 1.024 333 G CA 0.731 45.871 45.100 0.067 0.000 0.784 333 G HN 1.343 nan 8.290 nan 0.000 0.507 334 G N -0.674 108.194 108.800 0.113 0.000 2.179 334 G HA2 -0.188 3.772 3.960 0.000 0.000 0.257 334 G HA3 -0.188 3.772 3.960 0.000 0.000 0.257 334 G C 0.159 175.167 174.900 0.181 0.000 1.010 334 G CA 1.045 46.263 45.100 0.197 0.000 0.736 334 G HN 1.575 nan 8.290 nan 0.000 0.513 335 D N 0.400 120.874 120.400 0.123 0.000 2.494 335 D HA 0.389 5.030 4.640 0.000 0.000 0.217 335 D C 1.738 178.104 176.300 0.109 0.000 1.153 335 D CA 0.116 54.179 54.000 0.106 0.000 0.954 335 D CB 0.462 41.312 40.800 0.085 0.000 1.034 335 D HN 0.552 nan 8.370 nan 0.000 0.518 336 V N 1.031 121.026 119.914 0.134 0.000 3.444 336 V HA 0.042 4.162 4.120 0.000 0.000 0.271 336 V C 1.312 177.460 176.094 0.090 0.000 1.188 336 V CA 0.598 62.972 62.300 0.125 0.000 1.168 336 V CB -0.341 31.593 31.823 0.185 0.000 0.810 336 V HN 0.311 nan 8.190 nan 0.000 0.500 337 S N 0.476 116.229 115.700 0.087 0.000 2.577 337 S HA 0.600 5.070 4.470 0.000 0.000 0.219 337 S C 1.211 175.873 174.600 0.103 0.000 0.962 337 S CA 0.264 58.515 58.200 0.085 0.000 0.921 337 S CB 0.025 63.271 63.200 0.076 0.000 0.789 337 S HN 0.870 nan 8.310 nan 0.000 0.497 338 A N 0.451 123.333 122.820 0.103 0.000 2.429 338 A HA 0.302 4.622 4.320 0.000 0.000 0.242 338 A C 0.853 178.530 177.584 0.156 0.000 1.088 338 A CA -0.044 52.074 52.037 0.134 0.000 0.784 338 A CB -0.127 18.944 19.000 0.117 0.000 1.038 338 A HN 0.394 nan 8.150 nan 0.000 0.501 339 Y N 0.803 121.142 120.300 0.065 0.000 2.114 339 Y HA -0.192 4.358 4.550 0.000 0.000 0.284 339 Y C 1.881 177.765 175.900 -0.026 0.000 1.143 339 Y CA 2.223 60.343 58.100 0.033 0.000 1.135 339 Y CB -0.057 38.438 38.460 0.058 0.000 0.980 339 Y HN 0.491 nan 8.280 nan 0.000 0.499 340 I N 0.367 120.841 120.570 -0.160 0.000 2.286 340 I HA -0.124 4.046 4.170 0.000 0.000 0.245 340 I C -0.535 175.497 176.117 -0.142 0.000 1.104 340 I CA 0.971 62.121 61.300 -0.250 0.000 1.397 340 I CB -2.694 35.201 38.000 -0.175 0.000 1.072 340 I HN 0.161 nan 8.210 nan 0.000 0.417 341 P HA -0.094 nan 4.420 nan 0.000 0.216 341 P C 1.834 179.111 177.300 -0.038 0.000 1.150 341 P CA 1.591 64.664 63.100 -0.045 0.000 0.837 341 P CB -0.128 31.571 31.700 -0.002 0.000 0.786 342 T N -0.336 114.199 114.554 -0.033 0.000 2.607 342 T HA -0.185 4.165 4.350 0.000 0.000 0.267 342 T C 1.617 176.312 174.700 -0.008 0.000 1.049 342 T CA 1.865 63.959 62.100 -0.009 0.000 1.162 342 T CB -1.125 67.746 68.868 0.004 0.000 0.863 342 T HN 0.115 nan 8.240 nan 0.000 0.424 343 N N 0.785 119.434 118.700 -0.084 0.000 2.036 343 N HA -0.098 4.642 4.740 0.000 0.000 0.195 343 N C 1.892 177.380 175.510 -0.036 0.000 1.037 343 N CA 1.070 54.136 53.050 0.027 0.000 0.855 343 N CB -0.878 37.537 38.487 -0.120 0.000 1.033 343 N HN 0.254 nan 8.380 nan 0.000 0.423 344 V N 0.825 120.679 119.914 -0.099 0.000 2.488 344 V HA -0.031 4.089 4.120 0.000 0.000 0.246 344 V C 2.197 178.244 176.094 -0.079 0.000 1.046 344 V CA 0.732 62.947 62.300 -0.142 0.000 1.053 344 V CB -0.393 31.305 31.823 -0.208 0.000 0.679 344 V HN 0.191 nan 8.190 nan 0.000 0.458 345 I N 1.466 122.016 120.570 -0.034 0.000 2.208 345 I HA -0.276 3.894 4.170 0.000 0.000 0.245 345 I C 2.669 178.798 176.117 0.021 0.000 1.097 345 I CA 2.124 63.425 61.300 0.002 0.000 1.363 345 I CB -0.302 37.716 38.000 0.030 0.000 1.051 345 I HN 0.498 nan 8.210 nan 0.000 0.413 346 S N 0.340 116.070 115.700 0.049 0.000 2.446 346 S HA 0.005 4.475 4.470 0.000 0.000 0.225 346 S C 1.954 176.606 174.600 0.086 0.000 1.016 346 S CA 0.392 58.644 58.200 0.086 0.000 0.943 346 S CB -0.594 62.693 63.200 0.144 0.000 0.786 346 S HN 0.387 nan 8.310 nan 0.000 0.508 347 I N 2.635 123.226 120.570 0.035 0.000 2.252 347 I HA -0.092 4.078 4.170 0.000 0.000 0.245 347 I C 1.820 177.924 176.117 -0.022 0.000 1.102 347 I CA 1.144 62.426 61.300 -0.030 0.000 1.385 347 I CB -0.852 37.031 38.000 -0.194 0.000 1.064 347 I HN 0.478 nan 8.210 nan 0.000 0.414 348 T N -2.271 112.265 114.554 -0.030 0.000 2.793 348 T HA 0.113 4.463 4.350 0.000 0.000 0.299 348 T C 0.496 175.195 174.700 -0.002 0.000 1.038 348 T CA -0.443 61.643 62.100 -0.024 0.000 0.948 348 T CB 0.708 69.553 68.868 -0.038 0.000 1.231 348 T HN 0.023 nan 8.240 nan 0.000 0.538 349 D N -0.275 120.124 120.400 -0.002 0.000 2.431 349 D HA 0.383 5.023 4.640 0.000 0.000 0.213 349 D C 0.782 177.087 176.300 0.008 0.000 1.130 349 D CA 0.267 54.270 54.000 0.006 0.000 0.834 349 D CB 0.560 41.361 40.800 0.003 0.000 0.985 349 D HN 0.911 nan 8.370 nan 0.000 0.504 350 G N 0.419 109.224 108.800 0.009 0.000 2.352 350 G HA2 0.232 4.192 3.960 0.000 0.000 0.302 350 G HA3 0.232 4.192 3.960 0.000 0.000 0.302 350 G C -1.866 173.046 174.900 0.019 0.000 1.370 350 G CA -0.890 44.221 45.100 0.018 0.000 0.918 350 G HN -0.079 nan 8.290 nan 0.000 0.610 351 Q N -0.511 119.313 119.800 0.040 0.000 2.337 351 Q HA 0.690 5.030 4.340 0.000 0.000 0.270 351 Q C -0.365 175.675 176.000 0.067 0.000 1.043 351 Q CA -0.397 55.440 55.803 0.056 0.000 0.794 351 Q CB 2.526 31.336 28.738 0.120 0.000 1.281 351 Q HN 0.570 nan 8.270 nan 0.000 0.446 352 I N 2.719 123.312 120.570 0.039 0.000 2.306 352 I HA 0.281 4.451 4.170 0.000 0.000 0.288 352 I C -0.837 175.313 176.117 0.056 0.000 1.036 352 I CA -0.588 60.744 61.300 0.054 0.000 1.221 352 I CB 0.447 38.459 38.000 0.019 0.000 1.385 352 I HN 0.491 nan 8.210 nan 0.000 0.472 353 F N 7.893 127.843 119.950 0.001 0.000 2.371 353 F HA 0.467 4.995 4.527 0.001 0.000 0.363 353 F C -0.410 175.392 175.800 0.003 0.000 1.122 353 F CA -0.450 57.550 58.000 0.000 0.000 1.129 353 F CB 0.624 39.624 39.000 0.001 0.000 1.173 353 F HN 0.213 nan 8.300 nan 0.000 0.489 354 L N 5.038 126.259 121.223 -0.004 0.000 2.360 354 L HA 0.481 4.822 4.340 0.000 0.000 0.271 354 L C -0.495 176.471 176.870 0.159 0.000 1.057 354 L CA -0.239 54.651 54.840 0.083 0.000 0.803 354 L CB 1.349 43.402 42.059 -0.011 0.000 1.207 354 L HN 0.490 nan 8.230 nan 0.000 0.445 355 E N 0.376 120.662 120.200 0.144 0.000 2.278 355 E HA 0.364 4.714 4.350 0.000 0.000 0.272 355 E C 0.017 176.605 176.600 -0.021 0.000 0.890 355 E CA -0.470 55.998 56.400 0.112 0.000 0.770 355 E CB 1.998 31.782 29.700 0.141 0.000 1.212 355 E HN 0.683 nan 8.360 nan 0.000 0.415 356 A N 3.203 125.934 122.820 -0.148 0.000 1.892 356 A HA -0.262 4.058 4.320 0.000 0.000 0.218 356 A C 1.769 178.991 177.584 -0.603 0.000 1.188 356 A CA 1.593 53.329 52.037 -0.501 0.000 0.631 356 A CB -0.276 18.456 19.000 -0.446 0.000 0.822 356 A HN 0.694 nan 8.150 nan 0.000 0.447 357 E N -0.241 119.842 120.200 -0.194 0.000 2.048 357 E HA -0.236 4.114 4.350 0.000 0.000 0.202 357 E C 2.105 178.712 176.600 0.011 0.000 1.021 357 E CA 1.665 58.059 56.400 -0.009 0.000 0.825 357 E CB -0.490 29.238 29.700 0.047 0.000 0.756 357 E HN 0.681 nan 8.360 nan 0.000 0.454 358 L N -0.097 121.136 121.223 0.016 0.000 1.989 358 L HA -0.216 4.124 4.340 0.000 0.000 0.211 358 L C 2.566 179.459 176.870 0.038 0.000 1.071 358 L CA 1.295 56.159 54.840 0.040 0.000 0.749 358 L CB -0.575 41.514 42.059 0.050 0.000 0.890 358 L HN 0.091 nan 8.230 nan 0.000 0.431 359 F N 0.142 120.002 119.950 -0.150 0.000 2.063 359 F HA -0.345 4.182 4.527 -0.000 0.000 0.298 359 F C 2.427 178.200 175.800 -0.046 0.000 1.109 359 F CA 1.828 59.737 58.000 -0.151 0.000 1.212 359 F CB -0.428 38.406 39.000 -0.276 0.000 0.973 359 F HN -0.001 nan 8.300 nan 0.000 0.480 360 Y N 0.177 120.665 120.300 0.313 0.000 2.333 360 Y HA -0.117 4.433 4.550 -0.000 0.000 0.290 360 Y C 2.178 178.122 175.900 0.074 0.000 1.144 360 Y CA 0.970 59.189 58.100 0.199 0.000 1.228 360 Y CB -1.188 37.369 38.460 0.162 0.000 0.985 360 Y HN 0.074 nan 8.280 nan 0.000 0.542 361 K N -0.547 119.959 120.400 0.178 0.000 2.555 361 K HA 0.079 4.399 4.320 0.000 0.000 0.193 361 K C 1.530 178.146 176.600 0.028 0.000 1.032 361 K CA 0.724 57.067 56.287 0.093 0.000 1.004 361 K CB -0.284 32.260 32.500 0.074 0.000 0.804 361 K HN 0.508 nan 8.250 nan 0.000 0.496 362 G N 1.620 110.401 108.800 -0.032 0.000 2.195 362 G HA2 -0.259 3.701 3.960 0.000 0.000 0.246 362 G HA3 -0.259 3.701 3.960 0.000 0.000 0.246 362 G C 0.213 175.037 174.900 -0.128 0.000 0.984 362 G CA -0.305 44.733 45.100 -0.103 0.000 0.633 362 G HN 0.246 nan 8.290 nan 0.000 0.525 363 I N 1.832 122.350 120.570 -0.087 0.000 2.471 363 I HA 0.343 4.513 4.170 0.000 0.000 0.294 363 I C 0.793 176.834 176.117 -0.128 0.000 1.123 363 I CA 0.387 61.648 61.300 -0.065 0.000 1.336 363 I CB 0.242 38.239 38.000 -0.006 0.000 1.430 363 I HN 0.111 nan 8.210 nan 0.000 0.533 364 R N 7.510 127.923 120.500 -0.145 0.000 2.574 364 R HA 0.441 4.781 4.340 0.000 0.000 0.288 364 R C -2.587 173.666 176.300 -0.078 0.000 1.004 364 R CA -1.777 54.223 56.100 -0.166 0.000 0.895 364 R CB 1.561 31.669 30.300 -0.319 0.000 1.191 364 R HN 0.227 nan 8.270 nan 0.000 0.444 365 P HA -0.075 nan 4.420 nan 0.000 0.266 365 P C -0.504 176.810 177.300 0.022 0.000 1.193 365 P CA 0.088 63.188 63.100 0.001 0.000 0.770 365 P CB 0.646 32.353 31.700 0.012 0.000 0.836 366 A N 4.324 127.193 122.820 0.081 0.000 3.135 366 A HA 0.228 4.548 4.320 0.000 0.000 0.253 366 A C 0.655 178.298 177.584 0.099 0.000 1.638 366 A CA -0.411 51.685 52.037 0.098 0.000 1.295 366 A CB -1.385 17.733 19.000 0.196 0.000 1.106 366 A HN 0.456 nan 8.150 nan 0.000 0.648 367 I N 1.235 121.852 120.570 0.079 0.000 2.396 367 I HA 0.041 4.212 4.170 0.000 0.000 0.289 367 I C 0.551 176.725 176.117 0.095 0.000 1.056 367 I CA -0.391 60.965 61.300 0.093 0.000 1.365 367 I CB 0.688 38.731 38.000 0.070 0.000 1.407 367 I HN 0.368 nan 8.210 nan 0.000 0.509 368 N N 6.794 125.570 118.700 0.127 0.000 2.508 368 N HA 0.056 4.796 4.740 0.000 0.000 0.253 368 N C 0.909 176.454 175.510 0.058 0.000 1.145 368 N CA 0.032 53.128 53.050 0.076 0.000 0.973 368 N CB 1.080 39.591 38.487 0.039 0.000 1.305 368 N HN 0.447 nan 8.380 nan 0.000 0.506 369 V N 3.738 123.683 119.914 0.051 0.000 2.231 369 V HA -0.272 3.848 4.120 0.000 0.000 0.250 369 V C 2.315 178.424 176.094 0.025 0.000 1.058 369 V CA 2.441 64.768 62.300 0.045 0.000 1.022 369 V CB -1.005 30.849 31.823 0.052 0.000 0.640 369 V HN 0.751 nan 8.190 nan 0.000 0.445 370 G N -1.419 107.384 108.800 0.005 0.000 2.653 370 G HA2 -0.084 3.876 3.960 0.000 0.000 0.212 370 G HA3 -0.084 3.876 3.960 0.000 0.000 0.212 370 G C 1.236 176.111 174.900 -0.041 0.000 1.138 370 G CA 0.428 45.518 45.100 -0.016 0.000 0.782 370 G HN 0.519 nan 8.290 nan 0.000 0.535 371 L N -0.003 121.191 121.223 -0.048 0.000 2.858 371 L HA 0.259 4.599 4.340 0.000 0.000 0.251 371 L C 0.350 177.242 176.870 0.035 0.000 1.149 371 L CA -0.082 54.710 54.840 -0.080 0.000 0.955 371 L CB 0.665 42.542 42.059 -0.303 0.000 1.289 371 L HN 0.002 nan 8.230 nan 0.000 0.542 372 S N 0.461 116.197 115.700 0.059 0.000 2.565 372 S HA 0.732 5.202 4.470 0.000 0.000 0.290 372 S C -0.322 174.309 174.600 0.051 0.000 1.150 372 S CA -0.536 57.716 58.200 0.086 0.000 1.058 372 S CB 2.328 65.583 63.200 0.091 0.000 1.032 372 S HN 0.038 nan 8.310 nan 0.000 0.510 373 V N -0.769 119.173 119.914 0.047 0.000 3.204 373 V HA 0.865 4.985 4.120 0.000 0.000 0.298 373 V C -0.783 175.326 176.094 0.024 0.000 1.328 373 V CA -0.807 61.511 62.300 0.030 0.000 1.035 373 V CB 1.713 33.552 31.823 0.026 0.000 1.095 373 V HN 0.738 nan 8.190 nan 0.000 0.442 374 S N 0.616 116.326 115.700 0.015 0.000 2.746 374 S HA 0.498 4.968 4.470 0.000 0.000 0.273 374 S C 0.607 175.211 174.600 0.008 0.000 1.172 374 S CA -0.619 57.587 58.200 0.009 0.000 1.116 374 S CB 1.401 64.603 63.200 0.004 0.000 1.057 374 S HN 0.811 nan 8.310 nan 0.000 0.483 375 R N 2.500 123.005 120.500 0.009 0.000 2.105 375 R HA -0.071 4.269 4.340 0.000 0.000 0.239 375 R C 1.949 178.253 176.300 0.007 0.000 1.135 375 R CA 1.758 57.864 56.100 0.010 0.000 0.967 375 R CB -0.479 29.828 30.300 0.012 0.000 0.861 375 R HN 0.581 nan 8.270 nan 0.000 0.442 376 V N 0.164 120.082 119.914 0.006 0.000 2.252 376 V HA -0.230 3.890 4.120 0.000 0.000 0.249 376 V C 1.772 177.868 176.094 0.004 0.000 1.056 376 V CA 2.048 64.351 62.300 0.005 0.000 1.022 376 V CB -1.126 30.697 31.823 0.000 0.000 0.641 376 V HN 0.774 nan 8.190 nan 0.000 0.445 377 G N -0.526 108.275 108.800 0.001 0.000 2.583 377 G HA2 -0.390 3.570 3.960 0.000 0.000 0.292 377 G HA3 -0.390 3.570 3.960 0.000 0.000 0.292 377 G C 1.015 175.915 174.900 -0.000 0.000 1.203 377 G CA 0.569 45.670 45.100 0.001 0.000 0.987 377 G HN 0.398 nan 8.290 nan 0.000 0.554 378 S N 0.696 116.397 115.700 0.001 0.000 2.402 378 S HA -0.040 4.430 4.470 0.000 0.000 0.233 378 S C 2.760 177.363 174.600 0.004 0.000 1.030 378 S CA 2.198 60.399 58.200 0.002 0.000 1.003 378 S CB -0.663 62.539 63.200 0.002 0.000 0.813 378 S HN 1.710 nan 8.310 nan 0.000 0.477 379 A N 0.392 123.218 122.820 0.009 0.000 2.186 379 A HA 0.184 4.504 4.320 0.000 0.000 0.219 379 A C 1.718 179.316 177.584 0.022 0.000 1.159 379 A CA 1.483 53.532 52.037 0.021 0.000 0.680 379 A CB -0.405 18.611 19.000 0.028 0.000 0.787 379 A HN 0.515 nan 8.150 nan 0.000 0.467 380 A N -1.463 121.355 122.820 -0.003 0.000 2.564 380 A HA 0.458 4.778 4.320 0.000 0.000 0.279 380 A C 0.378 177.937 177.584 -0.041 0.000 1.232 380 A CA -0.044 51.974 52.037 -0.031 0.000 0.950 380 A CB -0.018 18.958 19.000 -0.040 0.000 1.138 380 A HN 0.518 nan 8.150 nan 0.000 0.526 381 Q N 0.336 120.123 119.800 -0.022 0.000 2.342 381 Q HA 0.570 4.910 4.340 0.000 0.000 0.267 381 Q C -0.932 175.059 176.000 -0.014 0.000 1.038 381 Q CA -0.615 55.177 55.803 -0.017 0.000 0.832 381 Q CB 2.066 30.802 28.738 -0.004 0.000 1.323 381 Q HN 0.148 nan 8.270 nan 0.000 0.448 382 V N 4.162 124.068 119.914 -0.013 0.000 2.763 382 V HA -0.094 4.027 4.120 0.000 0.000 0.306 382 V C 1.469 177.568 176.094 0.008 0.000 1.059 382 V CA 0.500 62.798 62.300 -0.004 0.000 1.138 382 V CB 0.834 32.662 31.823 0.008 0.000 0.940 382 V HN 0.922 nan 8.190 nan 0.000 0.489 383 K N 3.051 123.457 120.400 0.009 0.000 2.097 383 K HA -0.173 4.148 4.320 0.000 0.000 0.206 383 K C 2.095 178.707 176.600 0.020 0.000 1.049 383 K CA 1.511 57.806 56.287 0.013 0.000 0.933 383 K CB -0.192 32.314 32.500 0.011 0.000 0.717 383 K HN 0.872 nan 8.250 nan 0.000 0.442 384 A N 1.101 123.933 122.820 0.020 0.000 1.877 384 A HA -0.176 4.144 4.320 0.000 0.000 0.216 384 A C 1.987 179.596 177.584 0.041 0.000 1.186 384 A CA 1.238 53.291 52.037 0.026 0.000 0.620 384 A CB -0.600 18.411 19.000 0.018 0.000 0.822 384 A HN 0.320 nan 8.150 nan 0.000 0.443 385 L N 0.117 121.363 121.223 0.038 0.000 2.046 385 L HA -0.115 4.225 4.340 0.000 0.000 0.208 385 L C 2.333 179.230 176.870 0.044 0.000 1.077 385 L CA 2.500 57.369 54.840 0.047 0.000 0.747 385 L CB -0.672 41.410 42.059 0.040 0.000 0.896 385 L HN 0.535 nan 8.230 nan 0.000 0.432 386 K N -1.045 119.374 120.400 0.031 0.000 2.152 386 K HA -0.227 4.093 4.320 0.000 0.000 0.206 386 K C 1.977 178.596 176.600 0.032 0.000 1.048 386 K CA 1.663 57.965 56.287 0.025 0.000 0.933 386 K CB -0.042 32.468 32.500 0.016 0.000 0.721 386 K HN 0.510 nan 8.250 nan 0.000 0.447 387 Q N 0.016 119.842 119.800 0.043 0.000 2.083 387 Q HA -0.105 4.235 4.340 0.000 0.000 0.198 387 Q C 2.136 178.186 176.000 0.084 0.000 0.969 387 Q CA 1.708 57.544 55.803 0.056 0.000 0.838 387 Q CB 0.134 28.907 28.738 0.058 0.000 0.900 387 Q HN 0.376 nan 8.270 nan 0.000 0.436 388 V N -3.107 116.872 119.914 0.107 0.000 2.878 388 V HA 0.181 4.301 4.120 0.000 0.000 0.250 388 V C 1.833 177.990 176.094 0.105 0.000 1.075 388 V CA 1.179 63.572 62.300 0.154 0.000 1.096 388 V CB -0.413 31.542 31.823 0.220 0.000 0.724 388 V HN 0.200 nan 8.190 nan 0.000 0.467 389 A N 1.086 123.948 122.820 0.069 0.000 2.178 389 A HA 0.357 4.678 4.320 0.000 0.000 0.211 389 A C 2.240 179.823 177.584 -0.002 0.000 1.157 389 A CA 0.959 53.022 52.037 0.043 0.000 0.780 389 A CB -0.980 18.044 19.000 0.039 0.000 0.828 389 A HN 0.624 nan 8.150 nan 0.000 0.476 390 G N 1.154 109.950 108.800 -0.007 0.000 2.649 390 G HA2 -0.398 3.563 3.960 0.000 0.000 0.220 390 G HA3 -0.398 3.563 3.960 0.000 0.000 0.220 390 G C 1.911 176.742 174.900 -0.116 0.000 1.189 390 G CA 2.052 47.126 45.100 -0.044 0.000 0.777 390 G HN 0.925 nan 8.290 nan 0.000 0.602 391 S N -0.057 115.536 115.700 -0.178 0.000 2.470 391 S HA 0.133 4.603 4.470 0.000 0.000 0.225 391 S C 2.169 176.452 174.600 -0.527 0.000 1.006 391 S CA 0.886 58.809 58.200 -0.460 0.000 0.934 391 S CB -0.098 62.733 63.200 -0.615 0.000 0.778 391 S HN 0.199 nan 8.310 nan 0.000 0.517 392 L N 2.562 123.683 121.223 -0.170 0.000 1.990 392 L HA -0.096 4.244 4.340 0.000 0.000 0.213 392 L C 2.463 179.309 176.870 -0.041 0.000 1.072 392 L CA 1.942 56.778 54.840 -0.006 0.000 0.755 392 L CB -0.988 41.102 42.059 0.053 0.000 0.889 392 L HN 0.282 nan 8.230 nan 0.000 0.432 393 K N -0.710 119.652 120.400 -0.063 0.000 2.107 393 K HA -0.252 4.068 4.320 0.000 0.000 0.211 393 K C 2.158 178.714 176.600 -0.073 0.000 1.049 393 K CA 2.267 58.524 56.287 -0.050 0.000 0.927 393 K CB -0.369 32.099 32.500 -0.054 0.000 0.714 393 K HN 0.442 nan 8.250 nan 0.000 0.452 394 L N -0.287 120.825 121.223 -0.185 0.000 1.993 394 L HA -0.163 4.177 4.340 0.000 0.000 0.206 394 L C 2.459 179.268 176.870 -0.101 0.000 1.074 394 L CA 1.209 55.922 54.840 -0.212 0.000 0.746 394 L CB -0.474 41.355 42.059 -0.383 0.000 0.896 394 L HN 0.106 nan 8.230 nan 0.000 0.435 395 F N 0.196 120.152 119.950 0.010 0.000 2.065 395 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 395 F C 2.445 178.275 175.800 0.051 0.000 1.112 395 F CA 1.318 59.323 58.000 0.009 0.000 1.212 395 F CB -1.184 37.796 39.000 -0.033 0.000 0.975 395 F HN -0.018 nan 8.300 nan 0.000 0.476 396 L N -0.439 120.917 121.223 0.221 0.000 2.083 396 L HA -0.230 4.110 4.340 0.000 0.000 0.209 396 L C 2.724 179.706 176.870 0.187 0.000 1.083 396 L CA 1.129 56.093 54.840 0.205 0.000 0.752 396 L CB -1.018 41.124 42.059 0.140 0.000 0.899 396 L HN 0.198 nan 8.230 nan 0.000 0.433 397 A N -0.424 122.460 122.820 0.107 0.000 1.883 397 A HA -0.285 4.035 4.320 0.000 0.000 0.217 397 A C 2.189 179.823 177.584 0.083 0.000 1.186 397 A CA 1.812 53.889 52.037 0.067 0.000 0.624 397 A CB -0.534 18.481 19.000 0.024 0.000 0.822 397 A HN 0.484 nan 8.150 nan 0.000 0.444 398 Q N -2.440 117.428 119.800 0.113 0.000 2.297 398 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 398 Q C 1.891 177.988 176.000 0.162 0.000 0.962 398 Q CA 1.194 57.067 55.803 0.118 0.000 0.879 398 Q CB -0.224 28.593 28.738 0.133 0.000 0.947 398 Q HN 0.807 nan 8.270 nan 0.000 0.462 399 Y N 1.758 122.089 120.300 0.052 0.000 2.070 399 Y HA -0.191 4.359 4.550 0.001 0.000 0.279 399 Y C 1.765 177.677 175.900 0.019 0.000 1.134 399 Y CA 1.667 59.788 58.100 0.036 0.000 1.113 399 Y CB -0.098 38.387 38.460 0.042 0.000 0.981 399 Y HN -0.093 nan 8.280 nan 0.000 0.487 400 R N 0.408 120.854 120.500 -0.090 0.000 2.341 400 R HA -0.104 4.236 4.340 0.000 0.000 0.213 400 R C 1.792 178.020 176.300 -0.120 0.000 1.082 400 R CA 1.236 57.228 56.100 -0.180 0.000 1.017 400 R CB -0.265 29.998 30.300 -0.061 0.000 0.860 400 R HN 0.536 nan 8.270 nan 0.000 0.473 401 E N 0.076 120.235 120.200 -0.067 0.000 2.190 401 E HA -0.020 4.330 4.350 0.000 0.000 0.191 401 E C 1.081 177.646 176.600 -0.057 0.000 0.978 401 E CA 0.630 57.003 56.400 -0.044 0.000 0.839 401 E CB 0.507 30.203 29.700 -0.008 0.000 0.787 401 E HN 0.077 nan 8.360 nan 0.000 0.473 402 V N 0.671 120.542 119.914 -0.072 0.000 3.578 402 V HA 0.147 4.267 4.120 0.000 0.000 0.290 402 V C 1.752 177.775 176.094 -0.118 0.000 1.376 402 V CA 0.647 62.912 62.300 -0.058 0.000 1.083 402 V CB 0.319 32.143 31.823 0.001 0.000 0.911 402 V HN 0.206 nan 8.190 nan 0.000 0.433 403 A N 1.535 124.221 122.820 -0.224 0.000 1.881 403 A HA -0.296 4.024 4.320 0.000 0.000 0.219 403 A C 2.373 179.869 177.584 -0.146 0.000 1.215 403 A CA 2.494 54.357 52.037 -0.289 0.000 0.648 403 A CB -0.960 17.848 19.000 -0.319 0.000 0.832 403 A HN 0.721 nan 8.150 nan 0.000 0.455 404 A N -1.090 121.670 122.820 -0.100 0.000 2.245 404 A HA -0.041 4.279 4.320 0.000 0.000 0.217 404 A C 2.198 179.757 177.584 -0.043 0.000 1.171 404 A CA 1.908 53.909 52.037 -0.060 0.000 0.688 404 A CB -0.701 18.271 19.000 -0.045 0.000 0.781 404 A HN 0.470 nan 8.150 nan 0.000 0.479 405 S N -0.738 114.935 115.700 -0.045 0.000 2.470 405 S HA 0.167 4.637 4.470 0.000 0.000 0.225 405 S C 1.957 176.548 174.600 -0.014 0.000 1.006 405 S CA 0.541 58.727 58.200 -0.024 0.000 0.934 405 S CB -0.185 63.006 63.200 -0.015 0.000 0.778 405 S HN 0.808 nan 8.310 nan 0.000 0.517 406 A N 0.385 123.192 122.820 -0.022 0.000 2.285 406 A HA -0.014 4.307 4.320 0.000 0.000 0.214 406 A C 0.827 178.412 177.584 0.002 0.000 1.188 406 A CA 1.011 53.048 52.037 -0.000 0.000 0.707 406 A CB -0.135 18.863 19.000 -0.002 0.000 0.771 406 A HN 0.469 nan 8.150 nan 0.000 0.488 411 D N 2.151 122.549 120.400 -0.003 0.000 2.393 411 D HA 0.605 5.245 4.640 0.000 0.000 0.232 411 D C -0.962 175.336 176.300 -0.003 0.000 1.192 411 D CA 0.431 54.429 54.000 -0.003 0.000 0.882 411 D CB 0.526 41.324 40.800 -0.003 0.000 1.038 411 D HN 0.466 nan 8.370 nan 0.000 0.499 412 L N 1.656 122.877 121.223 -0.003 0.000 2.526 412 L HA 0.353 4.694 4.340 0.000 0.000 0.263 412 L C -0.217 176.650 176.870 -0.003 0.000 0.943 412 L CA -1.171 53.668 54.840 -0.002 0.000 0.859 412 L CB 1.964 44.024 42.059 0.001 0.000 1.313 412 L HN -0.020 nan 8.230 nan 0.000 0.406 413 D N 0.955 121.353 120.400 -0.003 0.000 2.378 413 D HA 0.263 4.904 4.640 0.000 0.000 0.238 413 D C 1.064 177.360 176.300 -0.007 0.000 1.180 413 D CA 0.684 54.681 54.000 -0.005 0.000 0.895 413 D CB 1.351 42.149 40.800 -0.004 0.000 1.192 413 D HN 0.700 nan 8.370 nan 0.000 0.438 414 A N 1.295 124.108 122.820 -0.012 0.000 2.076 414 A HA -0.197 4.123 4.320 0.000 0.000 0.220 414 A C 2.131 179.704 177.584 -0.018 0.000 1.160 414 A CA 2.028 54.054 52.037 -0.018 0.000 0.653 414 A CB -0.525 18.463 19.000 -0.021 0.000 0.801 414 A HN 0.459 nan 8.150 nan 0.000 0.455 415 S N -0.091 115.602 115.700 -0.011 0.000 2.343 415 S HA -0.181 4.289 4.470 0.000 0.000 0.219 415 S C 2.209 176.808 174.600 -0.001 0.000 1.033 415 S CA 2.538 60.735 58.200 -0.006 0.000 1.014 415 S CB -0.817 62.384 63.200 0.002 0.000 0.915 415 S HN 0.758 nan 8.310 nan 0.000 0.435 416 T N 0.267 114.823 114.554 0.005 0.000 2.777 416 T HA 0.011 4.361 4.350 0.000 0.000 0.266 416 T C 1.917 176.625 174.700 0.013 0.000 1.040 416 T CA 1.316 63.425 62.100 0.015 0.000 1.141 416 T CB -0.512 68.365 68.868 0.015 0.000 0.868 416 T HN 0.448 nan 8.240 nan 0.000 0.444 417 K N 0.932 121.332 120.400 -0.001 0.000 2.044 417 K HA -0.296 4.024 4.320 0.000 0.000 0.210 417 K C 2.582 179.168 176.600 -0.024 0.000 1.049 417 K CA 2.004 58.286 56.287 -0.009 0.000 0.927 417 K CB -0.234 32.256 32.500 -0.017 0.000 0.713 417 K HN 0.353 nan 8.250 nan 0.000 0.443 418 Q N 0.643 120.420 119.800 -0.037 0.000 2.002 418 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 418 Q C 1.771 177.726 176.000 -0.076 0.000 0.988 418 Q CA 3.047 58.809 55.803 -0.069 0.000 0.843 418 Q CB -0.880 27.815 28.738 -0.072 0.000 0.908 418 Q HN 0.361 nan 8.270 nan 0.000 0.420 419 T N 1.120 115.654 114.554 -0.032 0.000 2.685 419 T HA -0.207 4.143 4.350 0.000 0.000 0.268 419 T C 1.820 176.536 174.700 0.025 0.000 1.034 419 T CA 1.682 63.784 62.100 0.003 0.000 1.149 419 T CB -0.443 68.468 68.868 0.072 0.000 0.860 419 T HN 0.221 nan 8.240 nan 0.000 0.449 420 L N 0.237 121.498 121.223 0.064 0.000 2.027 420 L HA -0.063 4.277 4.340 0.000 0.000 0.206 420 L C 2.710 179.566 176.870 -0.024 0.000 1.074 420 L CA 0.872 55.789 54.840 0.130 0.000 0.745 420 L CB -0.502 41.632 42.059 0.125 0.000 0.898 420 L HN 0.113 nan 8.230 nan 0.000 0.433 421 V N -0.323 119.550 119.914 -0.069 0.000 2.252 421 V HA -0.354 3.766 4.120 0.000 0.000 0.249 421 V C 2.713 178.687 176.094 -0.200 0.000 1.056 421 V CA 2.047 64.275 62.300 -0.118 0.000 1.022 421 V CB -0.560 31.195 31.823 -0.114 0.000 0.641 421 V HN 0.425 nan 8.190 nan 0.000 0.445 422 R N 0.938 121.292 120.500 -0.244 0.000 2.103 422 R HA -0.131 4.210 4.340 0.000 0.000 0.234 422 R C 2.302 178.375 176.300 -0.379 0.000 1.132 422 R CA 2.276 58.181 56.100 -0.325 0.000 0.925 422 R CB -1.555 28.499 30.300 -0.411 0.000 0.842 422 R HN 0.456 nan 8.270 nan 0.000 0.430 423 G N 0.191 108.669 108.800 -0.536 0.000 2.476 423 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 423 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 423 G C 1.310 175.662 174.900 -0.912 0.000 1.164 423 G CA 1.048 45.555 45.100 -0.989 0.000 0.768 423 G HN 0.529 nan 8.290 nan 0.000 0.560 424 E N -0.019 119.766 120.200 -0.690 0.000 2.108 424 E HA -0.225 4.125 4.350 0.000 0.000 0.203 424 E C 2.764 179.251 176.600 -0.187 0.000 1.022 424 E CA 1.301 57.549 56.400 -0.254 0.000 0.823 424 E CB -0.116 29.519 29.700 -0.108 0.000 0.744 424 E HN 0.380 nan 8.360 nan 0.000 0.456 425 R N 0.000 120.374 120.500 -0.210 0.000 2.075 425 R HA -0.008 4.332 4.340 0.000 0.000 0.226 425 R C 2.487 178.709 176.300 -0.130 0.000 1.114 425 R CA 0.642 56.647 56.100 -0.158 0.000 0.972 425 R CB -0.148 30.041 30.300 -0.184 0.000 0.869 425 R HN 0.134 nan 8.270 nan 0.000 0.437 426 L N -0.061 121.068 121.223 -0.157 0.000 2.083 426 L HA -0.178 4.162 4.340 0.000 0.000 0.209 426 L C 2.244 179.084 176.870 -0.049 0.000 1.083 426 L CA 1.303 56.092 54.840 -0.085 0.000 0.752 426 L CB -0.544 41.474 42.059 -0.069 0.000 0.899 426 L HN 0.236 nan 8.230 nan 0.000 0.433 427 T N -1.233 113.274 114.554 -0.078 0.000 2.652 427 T HA -0.295 4.055 4.350 0.000 0.000 0.267 427 T C 1.843 176.542 174.700 -0.002 0.000 1.039 427 T CA 1.608 63.702 62.100 -0.010 0.000 1.153 427 T CB -0.166 68.719 68.868 0.027 0.000 0.863 427 T HN 0.193 nan 8.240 nan 0.000 0.428 428 Q N 0.645 120.433 119.800 -0.019 0.000 2.112 428 Q HA -0.001 4.339 4.340 0.000 0.000 0.206 428 Q C 2.107 178.114 176.000 0.011 0.000 0.987 428 Q CA 1.391 57.190 55.803 -0.006 0.000 0.858 428 Q CB -0.684 28.043 28.738 -0.018 0.000 0.905 428 Q HN 0.502 nan 8.270 nan 0.000 0.420 429 L N -0.411 120.819 121.223 0.011 0.000 2.261 429 L HA -0.165 4.175 4.340 0.000 0.000 0.216 429 L C 1.788 178.687 176.870 0.047 0.000 1.114 429 L CA 0.744 55.611 54.840 0.044 0.000 0.777 429 L CB -0.250 41.839 42.059 0.050 0.000 0.910 429 L HN 0.322 nan 8.230 nan 0.000 0.440 430 L N -0.931 120.312 121.223 0.033 0.000 2.509 430 L HA -0.000 4.340 4.340 0.000 0.000 0.222 430 L C 0.977 177.860 176.870 0.022 0.000 1.123 430 L CA 0.074 54.934 54.840 0.033 0.000 0.856 430 L CB -0.205 41.875 42.059 0.035 0.000 0.985 430 L HN 0.138 nan 8.230 nan 0.000 0.456 431 K N 1.396 121.804 120.400 0.013 0.000 2.380 431 K HA 0.133 4.453 4.320 0.000 0.000 0.267 431 K C -0.117 176.486 176.600 0.004 0.000 0.990 431 K CA 0.404 56.688 56.287 -0.004 0.000 0.946 431 K CB 0.571 33.065 32.500 -0.010 0.000 0.937 431 K HN 0.022 nan 8.250 nan 0.000 0.491 432 Q N 1.361 121.153 119.800 -0.013 0.000 2.479 432 Q HA 0.152 4.492 4.340 0.000 0.000 0.276 432 Q C -1.387 174.597 176.000 -0.026 0.000 0.989 432 Q CA -0.775 55.024 55.803 -0.005 0.000 0.864 432 Q CB 1.580 30.318 28.738 0.000 0.000 1.444 432 Q HN 0.522 nan 8.270 nan 0.000 0.388 433 N N 1.805 120.497 118.700 -0.012 0.000 2.399 433 N HA 0.078 4.818 4.740 0.000 0.000 0.250 433 N C -0.593 174.882 175.510 -0.058 0.000 1.272 433 N CA -0.046 52.991 53.050 -0.021 0.000 0.928 433 N CB 0.731 39.230 38.487 0.019 0.000 1.158 433 N HN 0.545 nan 8.380 nan 0.000 0.463 434 Q N -0.094 119.635 119.800 -0.118 0.000 2.394 434 Q HA 0.012 4.352 4.340 0.000 0.000 0.248 434 Q C -0.439 175.430 176.000 -0.219 0.000 0.992 434 Q CA -0.091 55.517 55.803 -0.327 0.000 0.888 434 Q CB 0.250 28.629 28.738 -0.598 0.000 1.257 434 Q HN 0.550 nan 8.270 nan 0.000 0.462 435 Y N -0.678 119.609 120.300 -0.022 0.000 4.409 435 Y HA -0.257 4.293 4.550 0.000 0.000 0.228 435 Y C -0.230 175.685 175.900 0.024 0.000 1.108 435 Y CA 0.921 58.992 58.100 -0.050 0.000 1.955 435 Y CB -2.271 36.168 38.460 -0.034 0.000 1.615 435 Y HN 0.377 nan 8.280 nan 0.000 0.665 436 S N 0.335 116.095 115.700 0.100 0.000 2.128 436 S HA 0.321 4.791 4.470 0.000 0.000 0.157 436 S C -2.420 172.209 174.600 0.048 0.000 1.650 436 S CA -0.948 57.304 58.200 0.087 0.000 1.269 436 S CB 1.314 64.557 63.200 0.071 0.000 1.227 436 S HN 0.096 nan 8.310 nan 0.000 0.405 437 P HA 0.290 nan 4.420 nan 0.000 0.275 437 P C -0.617 176.698 177.300 0.026 0.000 1.227 437 P CA -0.408 62.713 63.100 0.036 0.000 0.781 437 P CB 0.977 32.705 31.700 0.045 0.000 0.906 438 L N 1.886 123.124 121.223 0.026 0.000 2.325 438 L HA 0.504 4.844 4.340 0.000 0.000 0.279 438 L C 1.019 177.899 176.870 0.016 0.000 1.054 438 L CA -0.988 53.861 54.840 0.014 0.000 0.804 438 L CB 1.382 43.453 42.059 0.020 0.000 1.200 438 L HN 0.438 nan 8.230 nan 0.000 0.436 439 A N 2.132 124.944 122.820 -0.013 0.000 2.406 439 A HA 0.185 4.506 4.320 0.000 0.000 0.243 439 A C 1.229 178.827 177.584 0.023 0.000 1.082 439 A CA -0.034 51.996 52.037 -0.012 0.000 0.786 439 A CB 0.305 19.268 19.000 -0.062 0.000 1.029 439 A HN 0.873 nan 8.150 nan 0.000 0.495 440 T N 0.800 115.388 114.554 0.058 0.000 2.746 440 T HA -0.144 4.206 4.350 0.000 0.000 0.267 440 T C 1.772 176.488 174.700 0.025 0.000 1.039 440 T CA 1.766 63.900 62.100 0.056 0.000 1.142 440 T CB -0.223 68.693 68.868 0.079 0.000 0.866 440 T HN 0.880 nan 8.240 nan 0.000 0.444 441 E N 1.595 121.797 120.200 0.004 0.000 2.338 441 E HA -0.165 4.185 4.350 0.000 0.000 0.197 441 E C 1.532 178.104 176.600 -0.046 0.000 1.007 441 E CA 1.127 57.512 56.400 -0.025 0.000 0.849 441 E CB -0.215 29.460 29.700 -0.041 0.000 0.774 441 E HN 0.561 nan 8.360 nan 0.000 0.506 442 E N 0.591 120.767 120.200 -0.039 0.000 2.140 442 E HA -0.045 4.305 4.350 0.000 0.000 0.191 442 E C 2.232 178.828 176.600 -0.007 0.000 0.973 442 E CA 0.504 56.873 56.400 -0.051 0.000 0.829 442 E CB 0.131 29.800 29.700 -0.051 0.000 0.781 442 E HN 0.323 nan 8.360 nan 0.000 0.466 443 Q N 0.259 120.072 119.800 0.021 0.000 2.020 443 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 443 Q C 2.584 178.631 176.000 0.079 0.000 0.982 443 Q CA 1.818 57.653 55.803 0.053 0.000 0.838 443 Q CB -0.265 28.505 28.738 0.053 0.000 0.899 443 Q HN 0.291 nan 8.270 nan 0.000 0.423 444 V N 0.298 120.251 119.914 0.066 0.000 2.343 444 V HA -0.115 4.005 4.120 0.000 0.000 0.247 444 V C -0.929 175.252 176.094 0.145 0.000 1.051 444 V CA 1.514 63.870 62.300 0.093 0.000 1.036 444 V CB -1.626 30.233 31.823 0.060 0.000 0.654 444 V HN 0.198 nan 8.190 nan 0.000 0.451 445 P HA -0.080 nan 4.420 nan 0.000 0.218 445 P C 2.100 179.624 177.300 0.374 0.000 1.149 445 P CA 1.566 64.781 63.100 0.192 0.000 0.817 445 P CB -0.109 31.605 31.700 0.023 0.000 0.785 446 L N -1.200 120.193 121.223 0.284 0.000 2.005 446 L HA -0.145 4.195 4.340 0.000 0.000 0.207 446 L C 2.647 179.679 176.870 0.269 0.000 1.072 446 L CA 1.333 56.373 54.840 0.333 0.000 0.744 446 L CB -1.002 41.199 42.059 0.237 0.000 0.895 446 L HN -0.150 nan 8.230 nan 0.000 0.433 447 I N -1.164 119.531 120.570 0.209 0.000 2.208 447 I HA -0.360 3.810 4.170 0.000 0.000 0.245 447 I C 2.528 178.767 176.117 0.204 0.000 1.097 447 I CA 1.576 62.980 61.300 0.174 0.000 1.363 447 I CB -0.375 37.709 38.000 0.140 0.000 1.051 447 I HN 0.157 nan 8.210 nan 0.000 0.413 448 Y N 1.435 121.816 120.300 0.134 0.000 2.097 448 Y HA -0.365 4.185 4.550 0.000 0.000 0.282 448 Y C 2.482 178.475 175.900 0.154 0.000 1.152 448 Y CA 1.702 59.883 58.100 0.135 0.000 1.136 448 Y CB -0.521 38.011 38.460 0.120 0.000 0.975 448 Y HN 0.149 nan 8.280 nan 0.000 0.498 449 A N 0.396 123.379 122.820 0.271 0.000 1.873 449 A HA -0.205 4.115 4.320 0.000 0.000 0.218 449 A C 2.492 180.095 177.584 0.032 0.000 1.193 449 A CA 2.237 54.364 52.037 0.149 0.000 0.629 449 A CB -1.842 17.274 19.000 0.193 0.000 0.826 449 A HN 0.645 nan 8.150 nan 0.000 0.447 450 G N -0.738 108.073 108.800 0.019 0.000 2.511 450 G HA2 -0.161 3.800 3.960 0.000 0.000 0.216 450 G HA3 -0.161 3.800 3.960 0.000 0.000 0.216 450 G C 1.522 176.366 174.900 -0.093 0.000 1.218 450 G CA 1.343 46.409 45.100 -0.057 0.000 0.788 450 G HN 0.381 nan 8.290 nan 0.000 0.560 451 V N 1.567 121.473 119.914 -0.013 0.000 2.363 451 V HA -0.231 3.889 4.120 0.000 0.000 0.254 451 V C 2.169 178.234 176.094 -0.047 0.000 1.074 451 V CA 2.091 64.437 62.300 0.076 0.000 1.069 451 V CB -0.318 31.592 31.823 0.144 0.000 0.659 451 V HN 0.425 nan 8.190 nan 0.000 0.455 452 N N -0.912 117.677 118.700 -0.185 0.000 2.280 452 N HA 0.151 4.891 4.740 0.000 0.000 0.192 452 N C 1.382 176.720 175.510 -0.287 0.000 1.109 452 N CA 0.970 53.878 53.050 -0.236 0.000 0.855 452 N CB 1.218 39.471 38.487 -0.391 0.000 0.974 452 N HN 0.595 nan 8.380 nan 0.000 0.482 453 G N 0.615 109.249 108.800 -0.277 0.000 2.157 453 G HA2 -0.264 3.696 3.960 0.000 0.000 0.239 453 G HA3 -0.264 3.696 3.960 0.000 0.000 0.239 453 G C 0.461 175.164 174.900 -0.328 0.000 0.982 453 G CA 0.099 45.010 45.100 -0.316 0.000 0.650 453 G HN 0.479 nan 8.290 nan 0.000 0.527 454 H N -0.270 118.686 119.070 -0.189 0.000 2.559 454 H HA 0.331 4.887 4.556 0.000 0.000 0.273 454 H C 2.456 177.634 175.328 -0.250 0.000 1.000 454 H CA 1.296 57.245 56.048 -0.164 0.000 1.195 454 H CB 0.104 29.805 29.762 -0.100 0.000 1.368 454 H HN 0.475 nan 8.280 nan 0.000 0.592 455 L N -0.735 120.359 121.223 -0.215 0.000 2.638 455 L HA 0.046 4.386 4.340 0.000 0.000 0.232 455 L C 1.262 177.977 176.870 -0.258 0.000 1.099 455 L CA -0.039 54.600 54.840 -0.335 0.000 0.883 455 L CB 0.275 42.106 42.059 -0.380 0.000 1.136 455 L HN 0.101 nan 8.230 nan 0.000 0.492 456 D N 1.492 121.759 120.400 -0.220 0.000 2.157 456 D HA -0.206 4.434 4.640 0.000 0.000 0.191 456 D C 1.987 178.193 176.300 -0.156 0.000 1.004 456 D CA 1.835 55.722 54.000 -0.188 0.000 0.854 456 D CB -0.225 40.464 40.800 -0.185 0.000 0.936 456 D HN 0.323 nan 8.370 nan 0.000 0.446 457 G N -0.732 107.980 108.800 -0.148 0.000 3.124 457 G HA2 0.205 4.165 3.960 0.000 0.000 0.212 457 G HA3 0.205 4.165 3.960 0.000 0.000 0.212 457 G C 0.303 175.135 174.900 -0.114 0.000 1.181 457 G CA -0.202 44.828 45.100 -0.116 0.000 0.803 457 G HN 0.199 nan 8.290 nan 0.000 0.529 458 I N 1.495 121.979 120.570 -0.143 0.000 2.389 458 I HA 0.197 4.367 4.170 0.000 0.000 0.288 458 I C 0.065 176.118 176.117 -0.107 0.000 0.999 458 I CA -0.993 60.225 61.300 -0.135 0.000 1.129 458 I CB 1.644 39.512 38.000 -0.220 0.000 1.288 458 I HN 0.282 nan 8.210 nan 0.000 0.444 459 E N 5.629 125.788 120.200 -0.069 0.000 2.452 459 E HA -0.085 4.265 4.350 0.000 0.000 0.261 459 E C 0.741 177.313 176.600 -0.047 0.000 0.987 459 E CA -0.444 55.925 56.400 -0.051 0.000 0.926 459 E CB 0.970 30.651 29.700 -0.032 0.000 0.934 459 E HN 0.514 nan 8.360 nan 0.000 0.452 460 L N 3.594 124.791 121.223 -0.043 0.000 2.261 460 L HA -0.190 4.150 4.340 0.000 0.000 0.216 460 L C 2.138 178.997 176.870 -0.019 0.000 1.114 460 L CA 2.357 57.173 54.840 -0.040 0.000 0.777 460 L CB -0.713 41.326 42.059 -0.032 0.000 0.910 460 L HN 0.815 nan 8.230 nan 0.000 0.440 461 S N -1.715 113.981 115.700 -0.007 0.000 2.522 461 S HA -0.032 4.438 4.470 0.000 0.000 0.227 461 S C 1.766 176.380 174.600 0.023 0.000 0.986 461 S CA 0.171 58.376 58.200 0.008 0.000 0.929 461 S CB -0.335 62.870 63.200 0.009 0.000 0.769 461 S HN 0.524 nan 8.310 nan 0.000 0.529 462 R N 0.239 120.752 120.500 0.023 0.000 2.393 462 R HA 0.355 4.696 4.340 0.000 0.000 0.244 462 R C 0.891 177.252 176.300 0.101 0.000 0.920 462 R CA -0.193 55.943 56.100 0.059 0.000 1.076 462 R CB -0.026 30.306 30.300 0.053 0.000 1.119 462 R HN 0.376 nan 8.270 nan 0.000 0.524 463 I N 0.442 121.047 120.570 0.057 0.000 2.315 463 I HA -0.117 4.053 4.170 0.000 0.000 0.248 463 I C 2.322 178.549 176.117 0.184 0.000 1.117 463 I CA 1.380 62.726 61.300 0.076 0.000 1.404 463 I CB -1.340 36.658 38.000 -0.004 0.000 1.071 463 I HN 0.198 nan 8.210 nan 0.000 0.419 464 G N 2.079 110.957 108.800 0.129 0.000 2.511 464 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 464 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 464 G C 1.432 176.428 174.900 0.160 0.000 1.218 464 G CA 1.046 46.222 45.100 0.127 0.000 0.788 464 G HN 0.595 nan 8.290 nan 0.000 0.560 465 E N -0.365 119.924 120.200 0.150 0.000 2.209 465 E HA -0.125 4.225 4.350 0.000 0.000 0.196 465 E C 2.074 178.801 176.600 0.213 0.000 0.993 465 E CA 1.020 57.509 56.400 0.148 0.000 0.819 465 E CB -0.500 29.271 29.700 0.119 0.000 0.745 465 E HN 0.456 nan 8.360 nan 0.000 0.477 466 F N 2.261 122.291 119.950 0.133 0.000 2.102 466 F HA -0.185 4.343 4.527 0.000 0.000 0.298 466 F C 2.370 178.312 175.800 0.237 0.000 1.105 466 F CA 2.117 60.244 58.000 0.211 0.000 1.239 466 F CB -0.177 38.909 39.000 0.144 0.000 0.991 466 F HN 0.074 nan 8.300 nan 0.000 0.474 467 E N -0.452 119.949 120.200 0.335 0.000 2.058 467 E HA -0.255 4.095 4.350 0.000 0.000 0.194 467 E C 2.359 178.992 176.600 0.055 0.000 0.997 467 E CA 1.740 58.273 56.400 0.221 0.000 0.801 467 E CB -0.603 29.231 29.700 0.224 0.000 0.746 467 E HN 0.403 nan 8.360 nan 0.000 0.450 468 S N -0.482 115.254 115.700 0.061 0.000 2.351 468 S HA -0.166 4.304 4.470 0.000 0.000 0.220 468 S C 2.168 176.757 174.600 -0.017 0.000 1.035 468 S CA 1.617 59.830 58.200 0.022 0.000 1.031 468 S CB -0.451 62.779 63.200 0.049 0.000 0.928 468 S HN 0.390 nan 8.310 nan 0.000 0.433 469 S N 0.906 116.621 115.700 0.026 0.000 2.359 469 S HA -0.104 4.366 4.470 0.000 0.000 0.224 469 S C 1.524 176.011 174.600 -0.189 0.000 1.035 469 S CA 1.511 59.751 58.200 0.067 0.000 1.018 469 S CB -0.645 62.735 63.200 0.300 0.000 0.876 469 S HN 0.624 nan 8.310 nan 0.000 0.448 470 F N 2.374 121.890 119.950 -0.723 0.000 2.134 470 F HA -0.036 4.492 4.527 0.000 0.000 0.299 470 F C 1.822 177.271 175.800 -0.585 0.000 1.097 470 F CA 0.947 58.164 58.000 -1.306 0.000 1.264 470 F CB -0.743 37.462 39.000 -1.325 0.000 1.001 470 F HN 0.105 nan 8.300 nan 0.000 0.479 471 L N -0.123 120.826 121.223 -0.458 0.000 1.989 471 L HA -0.285 4.055 4.340 0.000 0.000 0.211 471 L C 2.676 179.365 176.870 -0.302 0.000 1.071 471 L CA 1.892 56.492 54.840 -0.399 0.000 0.749 471 L CB -1.157 40.777 42.059 -0.208 0.000 0.890 471 L HN 0.240 nan 8.230 nan 0.000 0.431 472 S N -0.987 114.602 115.700 -0.185 0.000 2.399 472 S HA -0.286 4.184 4.470 0.000 0.000 0.231 472 S C 1.896 176.436 174.600 -0.100 0.000 1.022 472 S CA 1.343 59.475 58.200 -0.113 0.000 0.983 472 S CB -0.920 62.254 63.200 -0.043 0.000 0.803 472 S HN 0.499 nan 8.310 nan 0.000 0.480 473 Y N 2.544 122.697 120.300 -0.245 0.000 2.200 473 Y HA 0.045 4.595 4.550 0.000 0.000 0.290 473 Y C 1.923 177.716 175.900 -0.178 0.000 1.137 473 Y CA 1.115 59.112 58.100 -0.172 0.000 1.163 473 Y CB -0.439 37.914 38.460 -0.179 0.000 0.988 473 Y HN 0.167 nan 8.280 nan 0.000 0.518 474 L N 0.177 121.161 121.223 -0.399 0.000 2.141 474 L HA -0.196 4.145 4.340 0.000 0.000 0.209 474 L C 2.318 179.007 176.870 -0.301 0.000 1.094 474 L CA 1.513 56.122 54.840 -0.386 0.000 0.763 474 L CB -0.445 41.320 42.059 -0.489 0.000 0.908 474 L HN 0.180 nan 8.230 nan 0.000 0.437 475 K N -0.455 119.785 120.400 -0.266 0.000 2.155 475 K HA -0.060 4.260 4.320 0.000 0.000 0.203 475 K C 2.198 178.682 176.600 -0.194 0.000 1.052 475 K CA 1.455 57.623 56.287 -0.198 0.000 0.948 475 K CB 0.078 32.483 32.500 -0.157 0.000 0.728 475 K HN 0.301 nan 8.250 nan 0.000 0.448 476 S N 0.782 116.345 115.700 -0.229 0.000 2.404 476 S HA 0.046 4.516 4.470 0.000 0.000 0.223 476 S C 1.460 175.883 174.600 -0.296 0.000 1.040 476 S CA 0.474 58.549 58.200 -0.207 0.000 0.957 476 S CB -0.048 63.061 63.200 -0.150 0.000 0.826 476 S HN 0.284 nan 8.310 nan 0.000 0.491 477 N N 0.304 118.701 118.700 -0.504 0.000 2.368 477 N HA 0.081 4.821 4.740 0.000 0.000 0.178 477 N C -0.048 174.930 175.510 -0.888 0.000 1.076 477 N CA 0.609 53.203 53.050 -0.759 0.000 0.889 477 N CB 0.293 38.087 38.487 -1.157 0.000 1.040 477 N HN 0.424 nan 8.380 nan 0.000 0.463 478 H N 0.291 119.181 119.070 -0.301 0.000 2.865 478 H HA 0.131 4.687 4.556 0.000 0.000 0.247 478 H C 0.810 176.027 175.328 -0.185 0.000 1.181 478 H CA -0.257 55.655 56.048 -0.226 0.000 0.975 478 H CB 0.060 29.673 29.762 -0.248 0.000 1.899 478 H HN 0.286 nan 8.280 nan 0.000 0.651 479 N N 1.733 120.369 118.700 -0.107 0.000 2.314 479 N HA -0.240 4.500 4.740 0.000 0.000 0.191 479 N C 0.879 176.349 175.510 -0.066 0.000 1.007 479 N CA 1.548 54.540 53.050 -0.095 0.000 0.883 479 N CB 0.031 38.458 38.487 -0.100 0.000 0.969 479 N HN 0.446 nan 8.380 nan 0.000 0.441 480 E N 1.381 121.554 120.200 -0.046 0.000 2.072 480 E HA -0.014 4.336 4.350 0.000 0.000 0.191 480 E C 2.364 178.941 176.600 -0.038 0.000 0.985 480 E CA 0.857 57.237 56.400 -0.034 0.000 0.801 480 E CB -0.426 29.263 29.700 -0.018 0.000 0.750 480 E HN 0.379 nan 8.360 nan 0.000 0.452 481 L N 0.492 121.692 121.223 -0.039 0.000 2.027 481 L HA -0.118 4.222 4.340 0.000 0.000 0.206 481 L C 2.488 179.314 176.870 -0.074 0.000 1.074 481 L CA 1.035 55.835 54.840 -0.067 0.000 0.745 481 L CB -0.748 41.250 42.059 -0.103 0.000 0.898 481 L HN 0.123 nan 8.230 nan 0.000 0.433 482 L N -0.473 120.700 121.223 -0.083 0.000 2.046 482 L HA -0.188 4.152 4.340 0.000 0.000 0.208 482 L C 2.687 179.519 176.870 -0.063 0.000 1.077 482 L CA 1.531 56.321 54.840 -0.085 0.000 0.747 482 L CB -1.051 40.945 42.059 -0.105 0.000 0.896 482 L HN 0.266 nan 8.230 nan 0.000 0.432 483 T N -0.975 113.544 114.554 -0.057 0.000 2.788 483 T HA -0.225 4.125 4.350 0.000 0.000 0.268 483 T C 1.809 176.490 174.700 -0.033 0.000 1.044 483 T CA 1.494 63.568 62.100 -0.045 0.000 1.139 483 T CB -0.058 68.784 68.868 -0.043 0.000 0.867 483 T HN 0.353 nan 8.240 nan 0.000 0.454 484 E N 0.485 120.664 120.200 -0.035 0.000 2.047 484 E HA -0.076 4.274 4.350 0.000 0.000 0.191 484 E C 2.125 178.711 176.600 -0.024 0.000 0.987 484 E CA 0.882 57.266 56.400 -0.027 0.000 0.799 484 E CB -0.174 29.507 29.700 -0.031 0.000 0.752 484 E HN 0.473 nan 8.360 nan 0.000 0.449 485 I N 0.634 121.184 120.570 -0.032 0.000 2.118 485 I HA -0.331 3.839 4.170 0.000 0.000 0.241 485 I C 2.855 178.968 176.117 -0.006 0.000 1.070 485 I CA 1.519 62.805 61.300 -0.024 0.000 1.327 485 I CB -0.518 37.461 38.000 -0.035 0.000 1.034 485 I HN 0.154 nan 8.210 nan 0.000 0.405 486 R N 1.229 121.724 120.500 -0.008 0.000 2.081 486 R HA -0.180 4.161 4.340 0.000 0.000 0.235 486 R C 2.040 178.353 176.300 0.022 0.000 1.131 486 R CA 1.742 57.849 56.100 0.011 0.000 0.960 486 R CB -0.076 30.220 30.300 -0.007 0.000 0.856 486 R HN 0.408 nan 8.270 nan 0.000 0.436 487 E N -0.655 119.549 120.200 0.007 0.000 2.299 487 E HA -0.050 4.300 4.350 0.000 0.000 0.193 487 E C 1.428 178.035 176.600 0.011 0.000 0.998 487 E CA 0.655 57.062 56.400 0.011 0.000 0.851 487 E CB 0.435 30.135 29.700 0.000 0.000 0.795 487 E HN 0.306 nan 8.360 nan 0.000 0.492 488 K N -1.227 119.176 120.400 0.006 0.000 2.399 488 K HA 0.133 4.453 4.320 0.000 0.000 0.196 488 K C 1.240 177.844 176.600 0.007 0.000 1.103 488 K CA 0.565 56.855 56.287 0.005 0.000 0.986 488 K CB 1.231 33.730 32.500 -0.002 0.000 0.952 488 K HN 0.161 nan 8.250 nan 0.000 0.541 489 G N 2.229 111.035 108.800 0.010 0.000 2.220 489 G HA2 -0.308 3.652 3.960 0.000 0.000 0.269 489 G HA3 -0.308 3.652 3.960 0.000 0.000 0.269 489 G C -0.106 174.799 174.900 0.009 0.000 0.977 489 G CA 0.992 46.099 45.100 0.012 0.000 0.634 489 G HN 0.426 nan 8.290 nan 0.000 0.539 490 E N -0.784 119.418 120.200 0.004 0.000 2.339 490 E HA 0.755 5.105 4.350 0.000 0.000 0.262 490 E C -0.457 176.142 176.600 -0.003 0.000 0.934 490 E CA -1.099 55.303 56.400 0.004 0.000 0.802 490 E CB 1.681 31.384 29.700 0.005 0.000 1.275 490 E HN 0.167 nan 8.360 nan 0.000 0.427 491 L N 1.625 122.847 121.223 -0.002 0.000 2.319 491 L HA 0.392 4.732 4.340 0.000 0.000 0.281 491 L C -0.342 176.524 176.870 -0.006 0.000 1.005 491 L CA -0.716 54.116 54.840 -0.014 0.000 0.828 491 L CB 1.610 43.657 42.059 -0.021 0.000 1.227 491 L HN 0.466 nan 8.230 nan 0.000 0.415 492 S N 1.486 117.179 115.700 -0.011 0.000 2.645 492 S HA 0.216 4.687 4.470 0.000 0.000 0.266 492 S C 1.054 175.652 174.600 -0.005 0.000 1.258 492 S CA -0.790 57.407 58.200 -0.005 0.000 0.990 492 S CB 1.295 64.491 63.200 -0.006 0.000 0.967 492 S HN 0.551 nan 8.310 nan 0.000 0.556 493 K N 0.896 121.299 120.400 0.005 0.000 2.283 493 K HA -0.115 4.205 4.320 0.000 0.000 0.202 493 K C 1.481 178.082 176.600 0.003 0.000 1.048 493 K CA 1.169 57.463 56.287 0.012 0.000 0.948 493 K CB -0.093 32.418 32.500 0.018 0.000 0.742 493 K HN 0.469 nan 8.250 nan 0.000 0.458 494 E N 1.193 121.391 120.200 -0.005 0.000 2.046 494 E HA -0.095 4.255 4.350 0.000 0.000 0.190 494 E C 1.882 178.465 176.600 -0.029 0.000 0.982 494 E CA 0.717 57.110 56.400 -0.010 0.000 0.800 494 E CB -0.153 29.542 29.700 -0.008 0.000 0.756 494 E HN 0.102 nan 8.360 nan 0.000 0.449 495 L N 0.318 121.518 121.223 -0.039 0.000 2.012 495 L HA -0.208 4.132 4.340 0.000 0.000 0.210 495 L C 2.266 179.070 176.870 -0.110 0.000 1.073 495 L CA 1.134 55.932 54.840 -0.069 0.000 0.748 495 L CB -0.323 41.698 42.059 -0.063 0.000 0.891 495 L HN 0.179 nan 8.230 nan 0.000 0.431 496 L N -1.036 120.134 121.223 -0.089 0.000 1.989 496 L HA -0.264 4.076 4.340 0.000 0.000 0.211 496 L C 2.808 179.619 176.870 -0.097 0.000 1.071 496 L CA 1.403 56.172 54.840 -0.118 0.000 0.749 496 L CB -0.802 41.255 42.059 -0.003 0.000 0.890 496 L HN 0.308 nan 8.230 nan 0.000 0.431 497 A N -0.900 121.905 122.820 -0.026 0.000 1.908 497 A HA -0.222 4.098 4.320 0.000 0.000 0.218 497 A C 2.497 180.066 177.584 -0.025 0.000 1.181 497 A CA 2.192 54.232 52.037 0.005 0.000 0.627 497 A CB -0.665 18.345 19.000 0.015 0.000 0.818 497 A HN 0.385 nan 8.150 nan 0.000 0.445 498 S N -0.760 114.904 115.700 -0.060 0.000 2.368 498 S HA -0.135 4.335 4.470 0.000 0.000 0.225 498 S C 1.863 176.378 174.600 -0.141 0.000 1.030 498 S CA 1.462 59.611 58.200 -0.084 0.000 0.999 498 S CB -0.393 62.757 63.200 -0.084 0.000 0.844 498 S HN 0.455 nan 8.310 nan 0.000 0.459 499 L N 2.039 123.140 121.223 -0.204 0.000 2.046 499 L HA -0.028 4.312 4.340 0.000 0.000 0.208 499 L C 2.166 178.923 176.870 -0.188 0.000 1.077 499 L CA 1.833 56.496 54.840 -0.295 0.000 0.747 499 L CB -0.626 41.083 42.059 -0.583 0.000 0.896 499 L HN 0.166 nan 8.230 nan 0.000 0.432 500 K N -1.224 119.121 120.400 -0.091 0.000 2.009 500 K HA -0.221 4.099 4.320 0.000 0.000 0.210 500 K C 2.358 179.004 176.600 0.076 0.000 1.049 500 K CA 1.763 58.138 56.287 0.147 0.000 0.929 500 K CB -0.361 32.280 32.500 0.234 0.000 0.714 500 K HN 0.435 nan 8.250 nan 0.000 0.440 501 S N 0.201 115.929 115.700 0.046 0.000 2.351 501 S HA -0.205 4.265 4.470 0.000 0.000 0.220 501 S C 2.089 176.724 174.600 0.059 0.000 1.035 501 S CA 1.747 59.980 58.200 0.056 0.000 1.031 501 S CB -0.544 62.679 63.200 0.039 0.000 0.928 501 S HN 0.454 nan 8.310 nan 0.000 0.433 502 A N 0.600 123.403 122.820 -0.028 0.000 1.986 502 A HA -0.075 4.245 4.320 0.000 0.000 0.220 502 A C 2.366 180.106 177.584 0.260 0.000 1.171 502 A CA 2.397 54.422 52.037 -0.021 0.000 0.640 502 A CB -1.640 17.032 19.000 -0.546 0.000 0.811 502 A HN 0.682 nan 8.150 nan 0.000 0.451 503 T N 0.349 114.992 114.554 0.148 0.000 2.612 503 T HA -0.146 4.204 4.350 0.000 0.000 0.259 503 T C 1.754 176.462 174.700 0.013 0.000 1.065 503 T CA 1.476 63.593 62.100 0.029 0.000 1.167 503 T CB -0.448 68.262 68.868 -0.263 0.000 0.863 503 T HN 0.699 nan 8.240 nan 0.000 0.407 504 E N 1.391 121.593 120.200 0.004 0.000 2.086 504 E HA -0.200 4.151 4.350 0.000 0.000 0.200 504 E C 2.467 179.132 176.600 0.107 0.000 1.012 504 E CA 1.356 57.835 56.400 0.132 0.000 0.812 504 E CB -0.478 29.330 29.700 0.180 0.000 0.743 504 E HN 0.296 nan 8.360 nan 0.000 0.453 505 S N 0.323 116.105 115.700 0.137 0.000 2.378 505 S HA -0.238 4.232 4.470 0.000 0.000 0.229 505 S C 1.647 176.293 174.600 0.077 0.000 1.052 505 S CA 1.653 59.947 58.200 0.156 0.000 1.084 505 S CB -0.363 63.014 63.200 0.294 0.000 0.950 505 S HN 0.367 nan 8.310 nan 0.000 0.440 506 F N 1.481 121.365 119.950 -0.110 0.000 2.163 506 F HA -0.001 4.526 4.527 0.000 0.000 0.297 506 F C 2.135 177.834 175.800 -0.169 0.000 1.094 506 F CA 1.204 58.997 58.000 -0.345 0.000 1.290 506 F CB -0.557 38.191 39.000 -0.421 0.000 1.017 506 F HN 0.036 nan 8.300 nan 0.000 0.483 507 V N 0.662 120.562 119.914 -0.023 0.000 2.287 507 V HA -0.331 3.789 4.120 0.000 0.000 0.248 507 V C 2.752 178.779 176.094 -0.110 0.000 1.053 507 V CA 1.810 64.100 62.300 -0.016 0.000 1.027 507 V CB -1.611 30.271 31.823 0.098 0.000 0.646 507 V HN 0.478 nan 8.190 nan 0.000 0.447 508 A N -1.120 121.657 122.820 -0.072 0.000 1.873 508 A HA -0.196 4.124 4.320 0.000 0.000 0.218 508 A C 1.831 179.331 177.584 -0.140 0.000 1.193 508 A CA 2.365 54.357 52.037 -0.075 0.000 0.629 508 A CB -0.767 18.216 19.000 -0.027 0.000 0.826 508 A HN 0.490 nan 8.150 nan 0.000 0.447 509 T N 0.000 114.430 114.554 -0.207 0.000 3.816 509 T HA 0.000 4.350 4.350 0.000 0.000 0.228 509 T CA 0.000 61.941 62.100 -0.266 0.000 1.349 509 T CB 0.000 68.709 68.868 -0.265 0.000 0.612 509 T HN 0.000 nan 8.240 nan 0.000 0.658